Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-12830.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 12831. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------ L_carnitine_154219 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.1812 2.1083 -0.1454 C -2.554 0.7965 -0.0894 N 1.2076 -0.7287 -0.0822 O -4.4002 2.2132 -0.1405 O -2.5576 3.1568 -0.2009 C -0.9991 0.7816 -0.011 C -0.3116 -0.6208 -0.0447 O -0.6376 1.4845 1.1763 C 1.5995 -2.1889 -0.1048 C 1.768 -0.0798 -1.3232 C 1.8522 -0.1077 1.1328 H -2.8724 0.2454 -0.978 H -2.9505 0.2662 0.7808 H -0.6405 1.3572 -0.8657 H -0.7274 -1.1404 -0.9156 H -0.7 -1.1707 0.8197 H -0.9107 0.9015 1.9156 H 1.243 -2.729 0.777 H 1.2022 -2.7162 -0.9766 H 2.6844 -2.3355 -0.1329 H 1.3362 -0.4969 -2.2374 H 2.8526 -0.195 -1.4052 H 1.5887 0.9969 -1.3552 H 2.9253 -0.3084 1.1983 H 1.4067 -0.4713 2.0634 H 1.7765 0.9811 1.1447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4551 estimate D2E/DX2 ! ! R2 R(1,4) 1.2235 estimate D2E/DX2 ! ! R3 R(1,5) 1.2212 estimate D2E/DX2 ! ! R4 R(2,6) 1.5569 estimate D2E/DX2 ! ! R5 R(2,12) 1.093 estimate D2E/DX2 ! ! R6 R(2,13) 1.0935 estimate D2E/DX2 ! ! R7 R(3,7) 1.5235 estimate D2E/DX2 ! ! R8 R(3,9) 1.512 estimate D2E/DX2 ! ! R9 R(3,10) 1.5084 estimate D2E/DX2 ! ! R10 R(3,11) 1.5091 estimate D2E/DX2 ! ! R11 R(6,7) 1.5622 estimate D2E/DX2 ! ! R12 R(6,8) 1.4263 estimate D2E/DX2 ! ! R13 R(6,14) 1.0911 estimate D2E/DX2 ! ! R14 R(7,15) 1.0961 estimate D2E/DX2 ! ! R15 R(7,16) 1.0956 estimate D2E/DX2 ! ! R16 R(8,17) 0.9803 estimate D2E/DX2 ! ! R17 R(9,18) 1.0938 estimate D2E/DX2 ! ! R18 R(9,19) 1.0936 estimate D2E/DX2 ! ! R19 R(9,20) 1.0951 estimate D2E/DX2 ! ! R20 R(10,21) 1.0937 estimate D2E/DX2 ! ! R21 R(10,22) 1.0938 estimate D2E/DX2 ! ! R22 R(10,23) 1.092 estimate D2E/DX2 ! ! R23 R(11,24) 1.0937 estimate D2E/DX2 ! ! R24 R(11,25) 1.0939 estimate D2E/DX2 ! ! R25 R(11,26) 1.0915 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.4364 estimate D2E/DX2 ! ! A2 A(2,1,5) 123.757 estimate D2E/DX2 ! ! A3 A(4,1,5) 115.8065 estimate D2E/DX2 ! ! A4 A(1,2,6) 116.1698 estimate D2E/DX2 ! ! A5 A(1,2,12) 107.3191 estimate D2E/DX2 ! ! A6 A(1,2,13) 108.152 estimate D2E/DX2 ! ! A7 A(6,2,12) 109.0887 estimate D2E/DX2 ! ! A8 A(6,2,13) 108.5067 estimate D2E/DX2 ! ! A9 A(12,2,13) 107.2672 estimate D2E/DX2 ! ! A10 A(7,3,9) 109.1001 estimate D2E/DX2 ! ! A11 A(7,3,10) 111.1163 estimate D2E/DX2 ! ! A12 A(7,3,11) 112.1466 estimate D2E/DX2 ! ! A13 A(9,3,10) 107.8698 estimate D2E/DX2 ! ! A14 A(9,3,11) 107.3807 estimate D2E/DX2 ! ! A15 A(10,3,11) 109.0673 estimate D2E/DX2 ! ! A16 A(2,6,7) 116.5518 estimate D2E/DX2 ! ! A17 A(2,6,8) 106.8767 estimate D2E/DX2 ! ! A18 A(2,6,14) 106.4837 estimate D2E/DX2 ! ! A19 A(7,6,8) 110.4144 estimate D2E/DX2 ! ! A20 A(7,6,14) 108.1828 estimate D2E/DX2 ! ! A21 A(8,6,14) 107.9869 estimate D2E/DX2 ! ! A22 A(3,7,6) 120.1954 estimate D2E/DX2 ! ! A23 A(3,7,15) 108.9752 estimate D2E/DX2 ! ! A24 A(3,7,16) 109.7167 estimate D2E/DX2 ! ! A25 A(6,7,15) 106.0072 estimate D2E/DX2 ! ! A26 A(6,7,16) 106.1127 estimate D2E/DX2 ! ! A27 A(15,7,16) 104.7418 estimate D2E/DX2 ! ! A28 A(6,8,17) 105.3122 estimate D2E/DX2 ! ! A29 A(3,9,18) 112.3542 estimate D2E/DX2 ! ! A30 A(3,9,19) 112.5442 estimate D2E/DX2 ! ! A31 A(3,9,20) 112.7323 estimate D2E/DX2 ! ! A32 A(18,9,19) 106.6297 estimate D2E/DX2 ! ! A33 A(18,9,20) 106.1095 estimate D2E/DX2 ! ! A34 A(19,9,20) 105.9565 estimate D2E/DX2 ! ! A35 A(3,10,21) 112.1458 estimate D2E/DX2 ! ! A36 A(3,10,22) 112.63 estimate D2E/DX2 ! ! A37 A(3,10,23) 112.7853 estimate D2E/DX2 ! ! A38 A(21,10,22) 106.7778 estimate D2E/DX2 ! ! A39 A(21,10,23) 106.6607 estimate D2E/DX2 ! ! A40 A(22,10,23) 105.3353 estimate D2E/DX2 ! ! A41 A(3,11,24) 113.0673 estimate D2E/DX2 ! ! A42 A(3,11,25) 111.9736 estimate D2E/DX2 ! ! A43 A(3,11,26) 112.9322 estimate D2E/DX2 ! ! A44 A(24,11,25) 106.7169 estimate D2E/DX2 ! ! A45 A(24,11,26) 104.5044 estimate D2E/DX2 ! ! A46 A(25,11,26) 107.0999 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -176.3038 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 61.3574 estimate D2E/DX2 ! ! D3 D(4,1,2,13) -54.0749 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 3.7929 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -118.546 estimate D2E/DX2 ! ! D6 D(5,1,2,13) 126.0217 estimate D2E/DX2 ! ! D7 D(1,2,6,7) -176.1313 estimate D2E/DX2 ! ! D8 D(1,2,6,8) 59.8761 estimate D2E/DX2 ! ! D9 D(1,2,6,14) -55.3569 estimate D2E/DX2 ! ! D10 D(12,2,6,7) -54.7286 estimate D2E/DX2 ! ! D11 D(12,2,6,8) -178.7211 estimate D2E/DX2 ! ! D12 D(12,2,6,14) 66.0459 estimate D2E/DX2 ! ! D13 D(13,2,6,7) 61.8269 estimate D2E/DX2 ! ! D14 D(13,2,6,8) -62.1657 estimate D2E/DX2 ! ! D15 D(13,2,6,14) -177.3987 estimate D2E/DX2 ! ! D16 D(9,3,7,6) 179.8085 estimate D2E/DX2 ! ! D17 D(9,3,7,15) -57.6802 estimate D2E/DX2 ! ! D18 D(9,3,7,16) 56.4663 estimate D2E/DX2 ! ! D19 D(10,3,7,6) -61.3858 estimate D2E/DX2 ! ! D20 D(10,3,7,15) 61.1255 estimate D2E/DX2 ! ! D21 D(10,3,7,16) 175.272 estimate D2E/DX2 ! ! D22 D(11,3,7,6) 60.9765 estimate D2E/DX2 ! ! D23 D(11,3,7,15) -176.5121 estimate D2E/DX2 ! ! D24 D(11,3,7,16) -62.3656 estimate D2E/DX2 ! ! D25 D(7,3,9,18) -60.1989 estimate D2E/DX2 ! ! D26 D(7,3,9,19) 60.1825 estimate D2E/DX2 ! ! D27 D(7,3,9,20) 179.9607 estimate D2E/DX2 ! ! D28 D(10,3,9,18) 178.9892 estimate D2E/DX2 ! ! D29 D(10,3,9,19) -60.6294 estimate D2E/DX2 ! ! D30 D(10,3,9,20) 59.1488 estimate D2E/DX2 ! ! D31 D(11,3,9,18) 61.5648 estimate D2E/DX2 ! ! D32 D(11,3,9,19) -178.0538 estimate D2E/DX2 ! ! D33 D(11,3,9,20) -58.2756 estimate D2E/DX2 ! ! D34 D(7,3,10,21) -56.0995 estimate D2E/DX2 ! ! D35 D(7,3,10,22) -176.5844 estimate D2E/DX2 ! ! D36 D(7,3,10,23) 64.3447 estimate D2E/DX2 ! ! D37 D(9,3,10,21) 63.4429 estimate D2E/DX2 ! ! D38 D(9,3,10,22) -57.042 estimate D2E/DX2 ! ! D39 D(9,3,10,23) -176.1129 estimate D2E/DX2 ! ! D40 D(11,3,10,21) 179.7715 estimate D2E/DX2 ! ! D41 D(11,3,10,22) 59.2866 estimate D2E/DX2 ! ! D42 D(11,3,10,23) -59.7843 estimate D2E/DX2 ! ! D43 D(7,3,11,24) 171.2498 estimate D2E/DX2 ! ! D44 D(7,3,11,25) 50.6551 estimate D2E/DX2 ! ! D45 D(7,3,11,26) -70.3417 estimate D2E/DX2 ! ! D46 D(9,3,11,24) 51.4095 estimate D2E/DX2 ! ! D47 D(9,3,11,25) -69.1852 estimate D2E/DX2 ! ! D48 D(9,3,11,26) 169.818 estimate D2E/DX2 ! ! D49 D(10,3,11,24) -65.231 estimate D2E/DX2 ! ! D50 D(10,3,11,25) 174.1743 estimate D2E/DX2 ! ! D51 D(10,3,11,26) 53.1775 estimate D2E/DX2 ! ! D52 D(2,6,7,3) 175.2406 estimate D2E/DX2 ! ! D53 D(2,6,7,15) 51.3011 estimate D2E/DX2 ! ! D54 D(2,6,7,16) -59.7024 estimate D2E/DX2 ! ! D55 D(8,6,7,3) -62.6001 estimate D2E/DX2 ! ! D56 D(8,6,7,15) 173.4604 estimate D2E/DX2 ! ! D57 D(8,6,7,16) 62.4569 estimate D2E/DX2 ! ! D58 D(14,6,7,3) 55.3729 estimate D2E/DX2 ! ! D59 D(14,6,7,15) -68.5666 estimate D2E/DX2 ! ! D60 D(14,6,7,16) -179.5701 estimate D2E/DX2 ! ! D61 D(2,6,8,17) 70.2941 estimate D2E/DX2 ! ! D62 D(7,6,8,17) -57.3924 estimate D2E/DX2 ! ! D63 D(14,6,8,17) -175.4855 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 144 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455107 0.000000 3 N 5.226292 4.059054 0.000000 4 O 1.223515 2.327682 6.332898 0.000000 5 O 1.221192 2.362935 5.411832 2.071039 0.000000 6 C 2.557295 1.556947 2.674995 3.692388 2.847202 7 C 3.961405 2.653129 1.523489 4.975679 4.397633 8 O 2.933585 2.397484 3.144335 4.052422 2.894765 9 C 6.428271 5.115116 1.512045 7.441516 6.772535 10 C 5.538012 4.579285 1.508377 6.686054 5.517785 11 C 5.646199 4.661110 1.509097 6.789726 5.646419 12 H 2.063729 1.093023 4.289257 2.628272 3.029725 13 H 2.074705 1.093471 4.361696 2.596388 3.077933 14 H 2.745567 2.139745 2.894879 3.923518 2.712156 15 H 4.143476 2.787590 2.146690 5.033575 4.725077 16 H 4.223697 2.851956 2.155858 5.105315 4.818668 17 H 3.295339 2.594511 3.337057 4.257313 3.504031 18 H 6.619958 5.253285 2.177310 7.557305 7.074142 19 H 6.571217 5.218738 2.179481 7.508990 7.016405 20 H 7.358857 6.103454 2.182960 8.419162 7.592664 21 H 5.618757 4.628223 2.171441 6.681910 5.714765 22 H 6.580200 5.652055 2.177427 7.746096 6.477281 23 H 5.044876 4.336401 2.177949 6.230715 4.815535 24 H 6.703381 5.736001 2.183306 7.862175 6.635327 25 H 5.708061 4.682842 2.170137 6.766373 5.831453 26 H 5.245353 4.506696 2.179988 6.428175 5.032766 6 7 8 9 10 6 C 0.000000 7 C 1.562216 0.000000 8 O 1.426335 2.455485 0.000000 9 C 3.947834 2.472823 4.487728 0.000000 10 C 3.181308 2.500396 3.805450 2.441556 0.000000 11 C 3.198288 2.516308 2.955689 2.434523 2.457601 12 H 2.175282 2.859903 3.342261 5.165867 4.664572 13 H 2.168074 2.903793 2.643895 5.245408 5.177912 14 H 1.091064 2.166726 2.045966 4.262792 2.841680 15 H 2.141543 1.096057 3.357709 2.677912 2.741903 16 H 2.142662 1.095642 2.679766 2.679390 3.445738 17 H 1.932350 2.553252 0.980325 4.464716 4.316041 18 H 4.239371 2.745265 4.631380 1.093788 3.421217 19 H 4.244138 2.747859 5.066135 1.093585 2.718615 20 H 4.826939 3.453113 5.228966 1.095121 2.710126 21 H 3.470597 2.745638 4.413069 2.734991 1.093703 22 H 4.211073 3.470508 4.654714 2.690156 1.093779 23 H 2.924027 2.818777 3.406267 3.422417 1.091996 24 H 4.248696 3.481403 3.988638 2.644257 2.783804 25 H 3.414787 2.723782 2.965006 2.772799 3.428246 26 H 3.013204 2.888065 2.466230 3.411961 2.686282 11 12 13 14 15 11 C 0.000000 12 H 5.186714 0.000000 13 H 4.830076 1.760656 0.000000 14 H 3.514753 2.496014 3.039300 0.000000 15 H 3.452064 2.554478 3.130251 2.499609 0.000000 16 H 2.782396 3.155374 2.670383 3.038814 1.735781 17 H 3.043826 3.556917 2.419124 2.831307 3.495518 18 H 2.714578 5.372485 5.153317 4.789892 3.044835 19 H 3.417066 5.037206 5.406300 4.472184 2.492032 20 H 2.694002 6.184922 6.273419 5.022747 3.698819 21 H 3.431615 4.455268 5.297891 3.037530 2.533711 22 H 2.729444 5.757784 6.218301 3.860328 3.734955 23 H 2.734907 4.539653 5.069591 2.310575 3.182078 24 H 1.093670 6.217419 5.918572 4.444013 4.301513 25 H 1.093934 5.298535 4.601539 4.014233 3.725120 26 H 1.091493 5.163272 4.794584 3.166236 3.874934 16 17 18 19 20 16 H 0.000000 17 H 2.353594 0.000000 18 H 2.491058 4.372112 0.000000 19 H 3.038689 5.090866 1.754121 0.000000 20 H 3.703832 5.253500 1.749398 1.747478 0.000000 21 H 3.734431 4.924580 3.752008 2.555947 3.102743 22 H 4.303851 5.137358 3.711329 3.043677 2.495752 23 H 3.829729 4.117552 4.306752 3.752310 3.714763 24 H 3.745624 4.085740 2.977739 3.673794 2.437060 25 H 2.544432 2.697548 2.603619 3.784573 3.151427 26 H 3.296805 2.796724 3.766254 4.301135 3.668294 21 22 23 24 25 21 H 0.000000 22 H 1.755896 0.000000 23 H 1.753132 1.737978 0.000000 24 H 3.790093 2.606982 3.163964 0.000000 25 H 4.301454 3.768044 3.724991 1.755301 0.000000 26 H 3.717116 3.007190 2.506994 1.727838 1.757904 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000234 -0.145326 0.120894 2 6 0 1.758719 -0.798078 -0.266262 3 7 0 -2.225644 -0.100864 0.072366 4 8 0 4.078911 -0.660174 -0.140591 5 8 0 3.049972 0.921378 0.713328 6 6 0 0.447706 -0.014458 0.035844 7 6 0 -0.893785 -0.745656 -0.290143 8 8 0 0.528448 1.218237 -0.677161 9 6 0 -3.350993 -1.014947 -0.356961 10 6 0 -2.341060 0.107285 1.561847 11 6 0 -2.426817 1.221071 -0.627201 12 1 0 1.724717 -1.762818 0.246399 13 1 0 1.801527 -1.002250 -1.339649 14 1 0 0.461379 0.212081 1.103044 15 1 0 -0.828981 -1.726481 0.194752 16 1 0 -0.868461 -0.963157 -1.363681 17 1 0 0.439093 0.976547 -1.623015 18 1 0 -3.347050 -1.201758 -1.434670 19 1 0 -3.305893 -1.992909 0.130363 20 1 0 -4.340065 -0.607250 -0.122849 21 1 0 -2.206905 -0.823736 2.119867 22 1 0 -3.312743 0.514394 1.855863 23 1 0 -1.603165 0.813228 1.948644 24 1 0 -3.435529 1.624088 -0.499951 25 1 0 -2.251966 1.144916 -1.704382 26 1 0 -1.769126 2.006268 -0.250021 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6298349 0.4678200 0.4528669 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 672.0293470635 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.044406903 A.U. after 19 cycles Convg = 0.9906D-08 -V/T = 2.0085 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15091 -18.95072 -18.94680 -14.54717 -10.31745 Alpha occ. eigenvalues -- -10.30962 -10.30210 -10.29003 -10.25181 -10.14706 Alpha occ. eigenvalues -- -10.14452 -1.08553 -1.02482 -0.92274 -0.82048 Alpha occ. eigenvalues -- -0.81852 -0.81444 -0.80208 -0.73729 -0.69428 Alpha occ. eigenvalues -- -0.62613 -0.59690 -0.59508 -0.57957 -0.51307 Alpha occ. eigenvalues -- -0.51050 -0.49094 -0.48486 -0.47372 -0.47124 Alpha occ. eigenvalues -- -0.46580 -0.46422 -0.43418 -0.41990 -0.41098 Alpha occ. eigenvalues -- -0.37086 -0.32913 -0.30671 -0.27865 -0.25685 Alpha occ. eigenvalues -- -0.25525 -0.13332 -0.11046 -0.08118 Alpha virt. eigenvalues -- -0.01416 0.02370 0.03050 0.03498 0.03672 Alpha virt. eigenvalues -- 0.05832 0.06716 0.07249 0.07667 0.08777 Alpha virt. eigenvalues -- 0.09610 0.10642 0.11820 0.12834 0.13635 Alpha virt. eigenvalues -- 0.14151 0.16412 0.17190 0.18833 0.21213 Alpha virt. eigenvalues -- 0.21892 0.25598 0.27187 0.35233 0.39080 Alpha virt. eigenvalues -- 0.39389 0.43001 0.43433 0.45169 0.45675 Alpha virt. eigenvalues -- 0.49329 0.50957 0.55117 0.59035 0.59511 Alpha virt. eigenvalues -- 0.62001 0.63212 0.65540 0.66505 0.67477 Alpha virt. eigenvalues -- 0.68675 0.73753 0.74564 0.76024 0.76648 Alpha virt. eigenvalues -- 0.77491 0.79234 0.79680 0.80732 0.81217 Alpha virt. eigenvalues -- 0.82219 0.82911 0.84041 0.84423 0.84885 Alpha virt. eigenvalues -- 0.85383 0.87084 0.88166 0.89059 0.89831 Alpha virt. eigenvalues -- 0.91958 0.92437 0.92510 0.97575 0.99283 Alpha virt. eigenvalues -- 1.00892 1.03278 1.05909 1.08166 1.08790 Alpha virt. eigenvalues -- 1.10451 1.15043 1.16961 1.20890 1.22890 Alpha virt. eigenvalues -- 1.24977 1.26275 1.30108 1.31341 1.38181 Alpha virt. eigenvalues -- 1.39401 1.44718 1.46611 1.51642 1.55760 Alpha virt. eigenvalues -- 1.60599 1.61156 1.66626 1.68632 1.68798 Alpha virt. eigenvalues -- 1.72722 1.74183 1.76783 1.78412 1.80015 Alpha virt. eigenvalues -- 1.81888 1.84107 1.84756 1.86258 1.89616 Alpha virt. eigenvalues -- 1.94397 1.95113 1.96000 1.97719 1.99184 Alpha virt. eigenvalues -- 2.01310 2.02411 2.04218 2.05652 2.06736 Alpha virt. eigenvalues -- 2.08501 2.10567 2.13775 2.14847 2.15775 Alpha virt. eigenvalues -- 2.18280 2.19400 2.20028 2.22170 2.27871 Alpha virt. eigenvalues -- 2.29148 2.32763 2.36254 2.41867 2.43356 Alpha virt. eigenvalues -- 2.50531 2.54594 2.58954 2.61446 2.64344 Alpha virt. eigenvalues -- 2.65762 2.69371 2.72625 2.73755 2.83608 Alpha virt. eigenvalues -- 2.90350 3.02768 3.08135 3.17819 3.34513 Alpha virt. eigenvalues -- 3.81241 3.98774 4.05094 4.18663 4.19672 Alpha virt. eigenvalues -- 4.21246 4.31601 4.34107 4.38129 4.51819 Alpha virt. eigenvalues -- 4.66986 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.502847 2 C -0.368579 3 N -0.343200 4 O -0.588486 5 O -0.577318 6 C 0.111080 7 C -0.203716 8 O -0.576775 9 C -0.335835 10 C -0.350336 11 C -0.343357 12 H 0.127570 13 H 0.121383 14 H 0.158404 15 H 0.188388 16 H 0.174082 17 H 0.368568 18 H 0.212635 19 H 0.212187 20 H 0.203508 21 H 0.212493 22 H 0.200848 23 H 0.246545 24 H 0.188936 25 H 0.200394 26 H 0.257735 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.502847 2 C -0.119626 3 N -0.343200 4 O -0.588486 5 O -0.577318 6 C 0.269484 7 C 0.158754 8 O -0.208207 9 C 0.292495 10 C 0.309550 11 C 0.303708 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2548.1057 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -23.6986 Y= -2.3567 Z= -1.4414 Tot= 23.8591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.097470647 RMS 0.015739938 Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00249 Eigenvalues --- 0.00258 0.01343 0.01360 0.01360 0.02730 Eigenvalues --- 0.03749 0.03930 0.04245 0.04543 0.04632 Eigenvalues --- 0.04756 0.05133 0.05143 0.05147 0.05155 Eigenvalues --- 0.05165 0.05179 0.05278 0.05420 0.07804 Eigenvalues --- 0.09590 0.10118 0.13060 0.13263 0.14278 Eigenvalues --- 0.14466 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17607 0.19941 0.21995 0.22045 Eigenvalues --- 0.25000 0.25000 0.26638 0.27069 0.30033 Eigenvalues --- 0.31146 0.31441 0.31514 0.34122 0.34169 Eigenvalues --- 0.34228 0.34362 0.34379 0.34380 0.34388 Eigenvalues --- 0.34392 0.34402 0.34415 0.34466 0.34583 Eigenvalues --- 0.34641 0.34690 0.37584 0.41520 0.51322 Eigenvalues --- 0.93843 0.948571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=3.009D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.848D-01. Angle between NR and scaled steps= 71.57 degrees. Angle between quadratic step and forces= 19.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04805435 RMS(Int)= 0.00139801 Iteration 2 RMS(Cart)= 0.00153089 RMS(Int)= 0.00016325 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00016322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74975 0.05414 0.00000 0.08195 0.08195 2.83170 R2 2.31211 0.06722 0.00000 0.05495 0.05495 2.36706 R3 2.30772 0.07673 0.00000 0.06221 0.06221 2.36992 R4 2.94220 -0.01093 0.00000 -0.01968 -0.01968 2.92252 R5 2.06551 0.00595 0.00000 0.00945 0.00945 2.07497 R6 2.06636 0.00553 0.00000 0.00880 0.00880 2.07516 R7 2.87898 -0.00493 0.00000 -0.00842 -0.00842 2.87056 R8 2.85735 -0.01031 0.00000 -0.01729 -0.01729 2.84006 R9 2.85042 -0.00994 0.00000 -0.01656 -0.01656 2.83386 R10 2.85178 -0.00829 0.00000 -0.01384 -0.01384 2.83794 R11 2.95216 -0.01391 0.00000 -0.02523 -0.02523 2.92693 R12 2.69538 0.00418 0.00000 0.00597 0.00597 2.70135 R13 2.06181 0.00235 0.00000 0.00371 0.00371 2.06553 R14 2.07125 0.00014 0.00000 0.00022 0.00022 2.07147 R15 2.07046 0.00066 0.00000 0.00105 0.00105 2.07152 R16 1.85255 -0.00693 0.00000 -0.00868 -0.00868 1.84387 R17 2.06696 -0.00094 0.00000 -0.00149 -0.00149 2.06547 R18 2.06658 -0.00066 0.00000 -0.00105 -0.00105 2.06552 R19 2.06948 -0.00127 0.00000 -0.00203 -0.00203 2.06745 R20 2.06680 -0.00091 0.00000 -0.00145 -0.00145 2.06535 R21 2.06694 -0.00045 0.00000 -0.00072 -0.00072 2.06622 R22 2.06357 -0.00042 0.00000 -0.00067 -0.00067 2.06291 R23 2.06674 0.00065 0.00000 0.00103 0.00103 2.06777 R24 2.06724 -0.00211 0.00000 -0.00336 -0.00336 2.06387 R25 2.06262 -0.00129 0.00000 -0.00205 -0.00205 2.06057 A1 2.10201 -0.04922 0.00000 -0.09204 -0.09205 2.00996 A2 2.15997 -0.04825 0.00000 -0.09022 -0.09024 2.06973 A3 2.02121 0.09747 0.00000 0.18224 0.18223 2.20343 A4 2.02755 -0.01639 0.00000 -0.03234 -0.03227 1.99527 A5 1.87307 0.00357 0.00000 0.00611 0.00614 1.87921 A6 1.88761 0.00877 0.00000 0.01920 0.01918 1.90679 A7 1.90396 0.00641 0.00000 0.01296 0.01296 1.91692 A8 1.89380 0.00224 0.00000 0.00342 0.00352 1.89732 A9 1.87217 -0.00397 0.00000 -0.00815 -0.00825 1.86392 A10 1.90416 -0.00038 0.00000 -0.00096 -0.00095 1.90321 A11 1.93935 -0.00149 0.00000 -0.00447 -0.00447 1.93488 A12 1.95733 -0.00084 0.00000 -0.00264 -0.00264 1.95469 A13 1.88268 0.00127 0.00000 0.00370 0.00369 1.88637 A14 1.87415 0.00152 0.00000 0.00458 0.00458 1.87872 A15 1.90358 0.00011 0.00000 0.00035 0.00033 1.90391 A16 2.03421 -0.02314 0.00000 -0.04726 -0.04713 1.98709 A17 1.86535 0.02046 0.00000 0.04393 0.04383 1.90918 A18 1.85849 0.00360 0.00000 0.00753 0.00750 1.86599 A19 1.92709 -0.00120 0.00000 -0.00299 -0.00246 1.92464 A20 1.88815 0.00846 0.00000 0.01615 0.01610 1.90425 A21 1.88473 -0.00765 0.00000 -0.01632 -0.01659 1.86813 A22 2.09781 -0.01842 0.00000 -0.03729 -0.03724 2.06057 A23 1.90198 -0.00118 0.00000 -0.00697 -0.00674 1.89523 A24 1.91492 -0.00285 0.00000 -0.01069 -0.01037 1.90455 A25 1.85017 0.01098 0.00000 0.02477 0.02434 1.87451 A26 1.85202 0.01369 0.00000 0.03150 0.03108 1.88310 A27 1.82809 0.00047 0.00000 0.00514 0.00455 1.83263 A28 1.83805 0.00546 0.00000 0.01227 0.01227 1.85031 A29 1.96095 -0.00921 0.00000 -0.02081 -0.02103 1.93992 A30 1.96427 -0.00924 0.00000 -0.02083 -0.02104 1.94323 A31 1.96755 -0.00980 0.00000 -0.02186 -0.02206 1.94549 A32 1.86104 0.00970 0.00000 0.02150 0.02129 1.88233 A33 1.85196 0.01063 0.00000 0.02399 0.02379 1.87575 A34 1.84929 0.01092 0.00000 0.02475 0.02457 1.87386 A35 1.95731 -0.00811 0.00000 -0.01845 -0.01867 1.93864 A36 1.96576 -0.01069 0.00000 -0.02388 -0.02410 1.94166 A37 1.96847 -0.01025 0.00000 -0.02297 -0.02319 1.94529 A38 1.86362 0.01019 0.00000 0.02279 0.02258 1.88621 A39 1.86158 0.00969 0.00000 0.02152 0.02131 1.88289 A40 1.83845 0.01221 0.00000 0.02785 0.02763 1.86608 A41 1.97340 -0.01401 0.00000 -0.03096 -0.03121 1.94218 A42 1.95431 -0.00691 0.00000 -0.01629 -0.01656 1.93775 A43 1.97104 -0.01045 0.00000 -0.02326 -0.02349 1.94755 A44 1.86256 0.01088 0.00000 0.02404 0.02378 1.88634 A45 1.82395 0.01587 0.00000 0.03705 0.03684 1.86079 A46 1.86925 0.00799 0.00000 0.01703 0.01680 1.88605 D1 -3.07708 0.00075 0.00000 0.00164 0.00171 -3.07537 D2 1.07089 0.00076 0.00000 0.00195 0.00197 1.07285 D3 -0.94379 -0.00083 0.00000 -0.00130 -0.00139 -0.94517 D4 0.06620 0.00359 0.00000 0.01115 0.01122 0.07742 D5 -2.06902 0.00360 0.00000 0.01146 0.01148 -2.05754 D6 2.19949 0.00201 0.00000 0.00821 0.00812 2.20762 D7 -3.07407 0.00324 0.00000 0.01117 0.01099 -3.06309 D8 1.04504 0.00456 0.00000 0.01287 0.01322 1.05826 D9 -0.96616 0.00201 0.00000 0.00735 0.00730 -0.95886 D10 -0.95519 0.00142 0.00000 0.00662 0.00637 -0.94883 D11 -3.11927 0.00275 0.00000 0.00832 0.00860 -3.11067 D12 1.15272 0.00019 0.00000 0.00280 0.00269 1.15540 D13 1.07908 0.00143 0.00000 0.00589 0.00565 1.08474 D14 -1.08500 0.00276 0.00000 0.00760 0.00789 -1.07711 D15 -3.09619 0.00020 0.00000 0.00207 0.00197 -3.09422 D16 3.13825 0.00124 0.00000 0.00381 0.00383 -3.14111 D17 -1.00671 0.00113 0.00000 0.00297 0.00311 -1.00360 D18 0.98552 -0.00049 0.00000 -0.00047 -0.00063 0.98490 D19 -1.07138 0.00166 0.00000 0.00505 0.00506 -1.06632 D20 1.06684 0.00155 0.00000 0.00421 0.00434 1.07118 D21 3.05907 -0.00007 0.00000 0.00077 0.00061 3.05968 D22 1.06424 0.00012 0.00000 0.00037 0.00039 1.06463 D23 -3.08072 0.00001 0.00000 -0.00047 -0.00033 -3.08105 D24 -1.08849 -0.00161 0.00000 -0.00391 -0.00406 -1.09255 D25 -1.05067 -0.00009 0.00000 -0.00027 -0.00028 -1.05095 D26 1.05038 -0.00078 0.00000 -0.00234 -0.00233 1.04805 D27 3.14091 -0.00028 0.00000 -0.00084 -0.00085 3.14006 D28 3.12395 0.00118 0.00000 0.00348 0.00348 3.12743 D29 -1.05818 0.00049 0.00000 0.00141 0.00142 -1.05676 D30 1.03234 0.00099 0.00000 0.00291 0.00291 1.03525 D31 1.07451 -0.00041 0.00000 -0.00127 -0.00127 1.07324 D32 -3.10762 -0.00110 0.00000 -0.00333 -0.00333 -3.11095 D33 -1.01710 -0.00060 0.00000 -0.00184 -0.00184 -1.01894 D34 -0.97912 -0.00049 0.00000 -0.00162 -0.00162 -0.98074 D35 -3.08198 -0.00019 0.00000 -0.00075 -0.00074 -3.08272 D36 1.12303 -0.00113 0.00000 -0.00354 -0.00354 1.11949 D37 1.10729 -0.00104 0.00000 -0.00311 -0.00311 1.10418 D38 -0.99557 -0.00074 0.00000 -0.00224 -0.00224 -0.99781 D39 -3.07375 -0.00168 0.00000 -0.00502 -0.00503 -3.07878 D40 3.13760 0.00151 0.00000 0.00452 0.00452 -3.14106 D41 1.03475 0.00181 0.00000 0.00539 0.00539 1.04014 D42 -1.04343 0.00087 0.00000 0.00260 0.00260 -1.04083 D43 2.98887 0.00005 0.00000 0.00055 0.00057 2.98944 D44 0.88410 0.00102 0.00000 0.00345 0.00344 0.88754 D45 -1.22769 0.00325 0.00000 0.01008 0.01008 -1.21762 D46 0.89727 0.00003 0.00000 0.00033 0.00034 0.89761 D47 -1.20751 0.00100 0.00000 0.00323 0.00322 -1.20429 D48 2.96388 0.00323 0.00000 0.00986 0.00985 2.97374 D49 -1.13850 -0.00236 0.00000 -0.00671 -0.00670 -1.14519 D50 3.03991 -0.00138 0.00000 -0.00381 -0.00382 3.03609 D51 0.92812 0.00085 0.00000 0.00282 0.00281 0.93093 D52 3.05852 -0.00445 0.00000 -0.01035 -0.01044 3.04809 D53 0.89537 0.00093 0.00000 0.00456 0.00475 0.90013 D54 -1.04200 -0.00992 0.00000 -0.02476 -0.02523 -1.06723 D55 -1.09258 0.00470 0.00000 0.01079 0.01094 -1.08163 D56 3.02745 0.01009 0.00000 0.02570 0.02614 3.05359 D57 1.09008 -0.00076 0.00000 -0.00362 -0.00385 1.08623 D58 0.96644 -0.00019 0.00000 -0.00103 -0.00099 0.96545 D59 -1.19671 0.00519 0.00000 0.01388 0.01420 -1.18251 D60 -3.13409 -0.00566 0.00000 -0.01544 -0.01579 3.13331 D61 1.22686 -0.01286 0.00000 -0.03164 -0.03148 1.19539 D62 -1.00169 0.00269 0.00000 -0.00102 -0.00105 -1.00274 D63 -3.06280 -0.00229 0.00000 -0.00912 -0.00925 -3.07205 Item Value Threshold Converged? Maximum Force 0.097471 0.002500 NO RMS Force 0.015740 0.001667 NO Maximum Displacement 0.310381 0.010000 NO RMS Displacement 0.048423 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498472 0.000000 3 N 5.181584 3.989769 0.000000 4 O 1.252595 2.326054 6.270329 0.000000 5 O 1.254110 2.369940 5.259168 2.235943 0.000000 6 C 2.558518 1.546531 2.630600 3.684841 2.754460 7 C 3.938528 2.593831 1.519033 4.917478 4.290928 8 O 2.972725 2.429610 3.084897 4.105321 2.835863 9 C 6.389311 5.045579 1.502894 7.370622 6.628178 10 C 5.460730 4.492588 1.499612 6.605602 5.322358 11 C 5.591645 4.588739 1.501775 6.731449 5.480646 12 H 2.109496 1.098027 4.220798 2.614780 3.049426 13 H 2.129874 1.098126 4.296647 2.590469 3.114458 14 H 2.734263 2.137766 2.856336 3.925360 2.586893 15 H 4.133563 2.741539 2.137909 4.974857 4.639858 16 H 4.235874 2.823151 2.144783 5.068878 4.758326 17 H 3.335503 2.626365 3.294001 4.297061 3.459901 18 H 6.576873 5.174474 2.153757 7.474510 6.934059 19 H 6.513547 5.130379 2.156131 7.410873 6.858886 20 H 7.299260 6.020606 2.158513 8.337209 7.414941 21 H 5.536501 4.531552 2.149910 6.585484 5.528490 22 H 6.499421 5.562673 2.152409 7.666681 6.272613 23 H 4.931148 4.225319 2.153642 6.131228 4.580662 24 H 6.643561 5.658092 2.155307 7.802379 6.458951 25 H 5.664141 4.611075 2.150586 6.708891 5.693668 26 H 5.151813 4.406520 2.156208 6.347720 4.826735 6 7 8 9 10 6 C 0.000000 7 C 1.548864 0.000000 8 O 1.429493 2.444750 0.000000 9 C 3.907266 2.460914 4.430816 0.000000 10 C 3.117353 2.485683 3.725584 2.430330 0.000000 11 C 3.139806 2.504312 2.866714 2.425314 2.444784 12 H 2.179361 2.801320 3.376193 5.092123 4.579038 13 H 2.164971 2.843929 2.683917 5.178987 5.100443 14 H 1.093029 2.168390 2.038062 4.224104 2.774237 15 H 2.148512 1.096172 3.363492 2.660079 2.723961 16 H 2.154987 1.096200 2.692997 2.659659 3.427500 17 H 1.940394 2.553674 0.975732 4.427719 4.254332 18 H 4.188713 2.715299 4.564304 1.092998 3.399948 19 H 4.190519 2.716783 5.003556 1.093028 2.690669 20 H 4.765221 3.431822 5.141809 1.094048 2.682977 21 H 3.407678 2.714069 4.342874 2.708416 1.092935 22 H 4.140338 3.446646 4.555855 2.661125 1.093396 23 H 2.827668 2.782443 3.291957 3.400835 1.091644 24 H 4.183244 3.457233 3.899505 2.610171 2.750137 25 H 3.360713 2.697062 2.893189 2.749975 3.406514 26 H 2.919658 2.852024 2.338433 3.391904 2.654876 11 12 13 14 15 11 C 0.000000 12 H 5.119162 0.000000 13 H 4.761039 1.763049 0.000000 14 H 3.460053 2.508588 3.043409 0.000000 15 H 3.437450 2.497631 3.083975 2.517057 0.000000 16 H 2.764182 3.125118 2.631369 3.056576 1.739352 17 H 2.964633 3.594813 2.464034 2.829011 3.514763 18 H 2.688593 5.292265 5.073527 4.744141 3.016302 19 H 3.398107 4.940002 5.324178 4.418697 2.450475 20 H 2.668206 6.100954 6.197973 4.956800 3.675168 21 H 3.410418 4.353446 5.208063 2.979030 2.494469 22 H 2.699309 5.671408 6.134634 3.788446 3.710297 23 H 2.701984 4.438895 4.967359 2.207704 3.151566 24 H 1.094217 6.137754 5.847997 4.374134 4.267940 25 H 1.092154 5.228290 4.528008 3.967885 3.695711 26 H 1.090409 5.070338 4.702320 3.074142 3.836644 16 17 18 19 20 16 H 0.000000 17 H 2.380300 0.000000 18 H 2.448672 4.322758 0.000000 19 H 3.008094 5.052812 1.766846 0.000000 20 H 3.678295 5.189272 1.763425 1.762221 0.000000 21 H 3.699560 4.868832 3.717404 2.507450 3.071574 22 H 4.270719 5.053825 3.675631 3.010694 2.445851 23 H 3.790372 4.019027 4.266996 3.716493 3.680976 24 H 3.718088 4.010115 2.940913 3.633786 2.381054 25 H 2.507987 2.624619 2.559619 3.753606 3.122391 26 H 3.263015 2.684182 3.731617 4.263256 3.636491 21 22 23 24 25 21 H 0.000000 22 H 1.769582 0.000000 23 H 1.766037 1.755536 0.000000 24 H 3.748836 2.549249 3.126385 0.000000 25 H 4.265106 3.731375 3.683406 1.769700 0.000000 26 H 3.678570 2.973665 2.449734 1.751754 1.766430 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997067 -0.109261 0.140967 2 6 0 1.730541 -0.809984 -0.246746 3 7 0 -2.184103 -0.109971 0.075432 4 8 0 4.052529 -0.721976 -0.141120 5 8 0 2.916045 1.002789 0.715052 6 6 0 0.443602 0.003113 0.026050 7 6 0 -0.862857 -0.772296 -0.275420 8 8 0 0.482408 1.218996 -0.724666 9 6 0 -3.309854 -1.032587 -0.298935 10 6 0 -2.272436 0.158373 1.548193 11 6 0 -2.383509 1.177724 -0.671166 12 1 0 1.694040 -1.760374 0.301970 13 1 0 1.768404 -1.061607 -1.314983 14 1 0 0.459952 0.279030 1.083554 15 1 0 -0.802895 -1.732449 0.250038 16 1 0 -0.862665 -1.031258 -1.340593 17 1 0 0.402172 0.959429 -1.661810 18 1 0 -3.301294 -1.250854 -1.369884 19 1 0 -3.240536 -1.982586 0.237170 20 1 0 -4.283306 -0.593631 -0.060924 21 1 0 -2.130980 -0.759660 2.124138 22 1 0 -3.244672 0.580650 1.816437 23 1 0 -1.514928 0.875741 1.869520 24 1 0 -3.396744 1.565901 -0.529799 25 1 0 -2.220008 1.039111 -1.742079 26 1 0 -1.700997 1.953385 -0.322570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5768027 0.4830388 0.4656680 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 674.6642557655 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.078278619 A.U. after 14 cycles Convg = 0.3799D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.035030777 RMS 0.005693550 Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.76D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00249 Eigenvalues --- 0.00258 0.01342 0.01359 0.01360 0.02905 Eigenvalues --- 0.03953 0.04079 0.04296 0.04606 0.04664 Eigenvalues --- 0.04761 0.05217 0.05366 0.05369 0.05380 Eigenvalues --- 0.05390 0.05408 0.05416 0.05434 0.07511 Eigenvalues --- 0.09204 0.09866 0.12831 0.13091 0.14257 Eigenvalues --- 0.14475 0.15631 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.17249 0.19727 0.21971 0.22100 Eigenvalues --- 0.24999 0.26581 0.26951 0.29632 0.31042 Eigenvalues --- 0.31296 0.31486 0.33842 0.34134 0.34168 Eigenvalues --- 0.34236 0.34341 0.34372 0.34379 0.34384 Eigenvalues --- 0.34392 0.34397 0.34415 0.34460 0.34597 Eigenvalues --- 0.34672 0.34736 0.36546 0.41550 0.51296 Eigenvalues --- 0.94286 1.002021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.51926 -0.51926 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.120 Iteration 1 RMS(Cart)= 0.08282214 RMS(Int)= 0.00324747 Iteration 2 RMS(Cart)= 0.00488694 RMS(Int)= 0.00002898 Iteration 3 RMS(Cart)= 0.00001307 RMS(Int)= 0.00002693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002693 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83170 0.03503 0.00510 0.01025 0.01535 2.84705 R2 2.36706 0.00082 0.00342 -0.00280 0.00062 2.36769 R3 2.36992 0.00520 0.00387 -0.00233 0.00154 2.37146 R4 2.92252 -0.00782 -0.00122 -0.00328 -0.00451 2.91801 R5 2.07497 0.00193 0.00059 0.00020 0.00079 2.07576 R6 2.07516 0.00228 0.00055 0.00045 0.00100 2.07615 R7 2.87056 0.00364 -0.00052 0.00300 0.00248 2.87303 R8 2.84006 -0.00318 -0.00108 -0.00027 -0.00135 2.83871 R9 2.83386 -0.00223 -0.00103 0.00022 -0.00081 2.83305 R10 2.83794 -0.00078 -0.00086 0.00081 -0.00005 2.83789 R11 2.92693 -0.00646 -0.00157 -0.00186 -0.00343 2.92350 R12 2.70135 0.00077 0.00037 -0.00013 0.00024 2.70159 R13 2.06553 0.00040 0.00023 -0.00011 0.00012 2.06565 R14 2.07147 -0.00034 0.00001 -0.00020 -0.00019 2.07128 R15 2.07152 0.00026 0.00007 0.00005 0.00011 2.07163 R16 1.84387 -0.00306 -0.00054 -0.00048 -0.00102 1.84284 R17 2.06547 -0.00072 -0.00009 -0.00025 -0.00035 2.06512 R18 2.06552 -0.00061 -0.00007 -0.00023 -0.00030 2.06523 R19 2.06745 -0.00092 -0.00013 -0.00031 -0.00044 2.06701 R20 2.06535 -0.00071 -0.00009 -0.00025 -0.00034 2.06501 R21 2.06622 -0.00055 -0.00005 -0.00023 -0.00028 2.06594 R22 2.06291 -0.00093 -0.00004 -0.00043 -0.00047 2.06243 R23 2.06777 -0.00000 0.00006 -0.00009 -0.00003 2.06774 R24 2.06387 -0.00121 -0.00021 -0.00035 -0.00056 2.06331 R25 2.06057 -0.00157 -0.00013 -0.00065 -0.00078 2.05980 A1 2.00996 -0.01317 -0.00573 0.00006 -0.00579 2.00417 A2 2.06973 -0.01367 -0.00562 -0.00050 -0.00623 2.06350 A3 2.20343 0.02681 0.01134 0.00016 0.01138 2.21481 A4 1.99527 -0.00581 -0.00201 -0.00087 -0.00287 1.99240 A5 1.87921 0.00010 0.00038 -0.00271 -0.00232 1.87689 A6 1.90679 0.00446 0.00119 0.00410 0.00529 1.91208 A7 1.91692 0.00292 0.00081 0.00018 0.00098 1.91790 A8 1.89732 0.00033 0.00022 0.00055 0.00078 1.89810 A9 1.86392 -0.00177 -0.00051 -0.00130 -0.00182 1.86210 A10 1.90321 -0.00100 -0.00006 -0.00160 -0.00166 1.90155 A11 1.93488 -0.00142 -0.00028 -0.00251 -0.00279 1.93209 A12 1.95469 0.00075 -0.00016 0.00126 0.00109 1.95578 A13 1.88637 0.00147 0.00023 0.00143 0.00166 1.88803 A14 1.87872 0.00065 0.00028 0.00157 0.00185 1.88058 A15 1.90391 -0.00036 0.00002 -0.00001 0.00001 1.90392 A16 1.98709 -0.01456 -0.00293 -0.00700 -0.00993 1.97715 A17 1.90918 0.01174 0.00273 0.00685 0.00958 1.91876 A18 1.86599 0.00223 0.00047 -0.00005 0.00040 1.86640 A19 1.92464 0.00096 -0.00015 0.00176 0.00167 1.92631 A20 1.90425 0.00497 0.00100 0.00102 0.00201 1.90626 A21 1.86813 -0.00491 -0.00103 -0.00247 -0.00353 1.86460 A22 2.06057 -0.00525 -0.00232 -0.00122 -0.00353 2.05704 A23 1.89523 -0.00361 -0.00042 -0.00822 -0.00863 1.88660 A24 1.90455 -0.00424 -0.00065 -0.00503 -0.00564 1.89890 A25 1.87451 0.00490 0.00151 0.00202 0.00346 1.87797 A26 1.88310 0.00732 0.00193 0.00767 0.00956 1.89266 A27 1.83263 0.00179 0.00028 0.00585 0.00604 1.83867 A28 1.85031 0.00348 0.00076 0.00218 0.00294 1.85325 A29 1.93992 -0.00609 -0.00131 -0.00405 -0.00538 1.93454 A30 1.94323 -0.00605 -0.00131 -0.00386 -0.00520 1.93803 A31 1.94549 -0.00632 -0.00137 -0.00365 -0.00505 1.94044 A32 1.88233 0.00601 0.00133 0.00323 0.00453 1.88686 A33 1.87575 0.00672 0.00148 0.00437 0.00582 1.88158 A34 1.87386 0.00693 0.00153 0.00473 0.00623 1.88009 A35 1.93864 -0.00545 -0.00116 -0.00382 -0.00501 1.93363 A36 1.94166 -0.00708 -0.00150 -0.00432 -0.00585 1.93582 A37 1.94529 -0.00644 -0.00144 -0.00374 -0.00521 1.94008 A38 1.88621 0.00642 0.00141 0.00371 0.00508 1.89129 A39 1.88289 0.00601 0.00133 0.00341 0.00471 1.88760 A40 1.86608 0.00775 0.00172 0.00552 0.00722 1.87330 A41 1.94218 -0.00951 -0.00194 -0.00539 -0.00736 1.93482 A42 1.93775 -0.00481 -0.00103 -0.00448 -0.00555 1.93220 A43 1.94755 -0.00666 -0.00146 -0.00352 -0.00501 1.94254 A44 1.88634 0.00675 0.00148 0.00313 0.00457 1.89091 A45 1.86079 0.01081 0.00229 0.00970 0.01198 1.87276 A46 1.88605 0.00476 0.00105 0.00144 0.00245 1.88850 D1 -3.07537 0.00058 0.00011 0.00391 0.00403 -3.07134 D2 1.07285 0.00062 0.00012 0.00625 0.00637 1.07922 D3 -0.94517 0.00032 -0.00009 0.00711 0.00702 -0.93816 D4 0.07742 0.00345 0.00070 0.02965 0.03035 0.10777 D5 -2.05754 0.00349 0.00071 0.03198 0.03269 -2.02485 D6 2.20762 0.00320 0.00051 0.03284 0.03334 2.24096 D7 -3.06309 0.00387 0.00068 0.13105 0.13171 -2.93137 D8 1.05826 0.00407 0.00082 0.12852 0.12938 1.18764 D9 -0.95886 0.00271 0.00045 0.12800 0.12845 -0.83041 D10 -0.94883 0.00214 0.00040 0.12707 0.12744 -0.82138 D11 -3.11067 0.00235 0.00054 0.12455 0.12511 -2.98556 D12 1.15540 0.00098 0.00017 0.12402 0.12418 1.27958 D13 1.08474 0.00183 0.00035 0.12593 0.12626 1.21099 D14 -1.07711 0.00204 0.00049 0.12340 0.12392 -0.95318 D15 -3.09422 0.00067 0.00012 0.12287 0.12299 -2.97123 D16 -3.14111 0.00159 0.00024 0.04386 0.04409 -3.09702 D17 -1.00360 0.00130 0.00019 0.03873 0.03894 -0.96466 D18 0.98490 -0.00070 -0.00004 0.03867 0.03862 1.02351 D19 -1.06632 0.00192 0.00032 0.04310 0.04341 -1.02291 D20 1.07118 0.00163 0.00027 0.03797 0.03826 1.10945 D21 3.05968 -0.00037 0.00004 0.03791 0.03794 3.09762 D22 1.06463 0.00097 0.00002 0.04217 0.04219 1.10682 D23 -3.08105 0.00068 -0.00002 0.03705 0.03704 -3.04401 D24 -1.09255 -0.00132 -0.00025 0.03698 0.03672 -1.05583 D25 -1.05095 -0.00053 -0.00002 -0.00466 -0.00468 -1.05562 D26 1.04805 -0.00112 -0.00015 -0.00591 -0.00605 1.04199 D27 3.14006 -0.00069 -0.00005 -0.00500 -0.00505 3.13501 D28 3.12743 0.00089 0.00022 -0.00154 -0.00132 3.12611 D29 -1.05676 0.00030 0.00009 -0.00279 -0.00270 -1.05946 D30 1.03525 0.00073 0.00018 -0.00188 -0.00170 1.03355 D31 1.07324 0.00019 -0.00008 -0.00313 -0.00321 1.07002 D32 -3.11095 -0.00040 -0.00021 -0.00439 -0.00459 -3.11555 D33 -1.01894 0.00002 -0.00011 -0.00347 -0.00359 -1.02253 D34 -0.98074 0.00026 -0.00010 -0.00147 -0.00156 -0.98230 D35 -3.08272 0.00060 -0.00005 -0.00066 -0.00071 -3.08343 D36 1.11949 -0.00018 -0.00022 -0.00226 -0.00248 1.11701 D37 1.10418 -0.00088 -0.00019 -0.00401 -0.00421 1.09997 D38 -0.99781 -0.00055 -0.00014 -0.00321 -0.00335 -1.00116 D39 -3.07878 -0.00132 -0.00031 -0.00481 -0.00512 -3.08390 D40 -3.14106 0.00051 0.00028 -0.00136 -0.00108 3.14104 D41 1.04014 0.00084 0.00034 -0.00056 -0.00022 1.03992 D42 -1.04083 0.00007 0.00016 -0.00216 -0.00200 -1.04283 D43 2.98944 -0.00031 0.00004 0.02779 0.02783 3.01727 D44 0.88754 0.00080 0.00021 0.03048 0.03069 0.91824 D45 -1.21762 0.00258 0.00063 0.03411 0.03474 -1.18288 D46 0.89761 0.00005 0.00002 0.02799 0.02802 0.92563 D47 -1.20429 0.00116 0.00020 0.03069 0.03088 -1.17340 D48 2.97374 0.00294 0.00061 0.03432 0.03493 3.00866 D49 -1.14519 -0.00186 -0.00042 0.02543 0.02502 -1.12017 D50 3.03609 -0.00075 -0.00024 0.02813 0.02789 3.06398 D51 0.93093 0.00103 0.00017 0.03176 0.03193 0.96286 D52 3.04809 -0.00347 -0.00065 -0.02429 -0.02494 3.02315 D53 0.90013 0.00104 0.00030 -0.01406 -0.01373 0.88639 D54 -1.06723 -0.00687 -0.00157 -0.02542 -0.02704 -1.09427 D55 -1.08163 0.00205 0.00068 -0.01904 -0.01835 -1.09998 D56 3.05359 0.00656 0.00163 -0.00881 -0.00714 3.04645 D57 1.08623 -0.00134 -0.00024 -0.02017 -0.02045 1.06578 D58 0.96545 -0.00040 -0.00006 -0.02041 -0.02047 0.94497 D59 -1.18251 0.00411 0.00088 -0.01019 -0.00926 -1.19178 D60 3.13331 -0.00379 -0.00098 -0.02155 -0.02257 3.11074 D61 1.19539 -0.00941 -0.00196 -0.04023 -0.04216 1.15322 D62 -1.00274 0.00015 -0.00007 -0.03740 -0.03748 -1.04022 D63 -3.07205 -0.00346 -0.00058 -0.03814 -0.03873 -3.11078 Item Value Threshold Converged? Maximum Force 0.035031 0.002500 NO RMS Force 0.005694 0.001667 NO Maximum Displacement 0.539914 0.010000 NO RMS Displacement 0.083290 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506594 0.000000 3 N 5.165412 3.978629 0.000000 4 O 1.252925 2.329168 6.254458 0.000000 5 O 1.254923 2.373447 5.224579 2.243378 0.000000 6 C 2.560908 1.544145 2.627366 3.684382 2.752151 7 C 3.926205 2.581903 1.520343 4.904295 4.264605 8 O 3.054064 2.435919 3.091806 4.165063 2.983714 9 C 6.363394 5.029187 1.502179 7.344925 6.578536 10 C 5.369756 4.455379 1.499183 6.523138 5.171698 11 C 5.650306 4.604608 1.501749 6.782800 5.563959 12 H 2.115128 1.098444 4.166187 2.617814 3.040727 13 H 2.141228 1.098652 4.335945 2.595163 3.131576 14 H 2.681385 2.136039 2.845577 3.886300 2.477803 15 H 4.079492 2.724678 2.132588 4.924137 4.547805 16 H 4.275783 2.830386 2.141826 5.104989 4.802852 17 H 3.420563 2.616372 3.336463 4.355709 3.623181 18 H 6.590637 5.170134 2.149153 7.486241 6.943509 19 H 6.432741 5.088872 2.151684 7.332194 6.733249 20 H 7.269483 6.002339 2.154120 8.308151 7.359452 21 H 5.389154 4.473023 2.145825 6.450367 5.294611 22 H 6.415867 5.528428 2.147760 7.589330 6.132803 23 H 4.832631 4.182933 2.149382 6.043442 4.418858 24 H 6.682722 5.664790 2.150028 7.838560 6.512497 25 H 5.797556 4.664938 2.146380 6.830961 5.876879 26 H 5.197851 4.399453 2.152330 6.381997 4.917604 6 7 8 9 10 6 C 0.000000 7 C 1.547049 0.000000 8 O 1.429622 2.444753 0.000000 9 C 3.902679 2.459947 4.449281 0.000000 10 C 3.087065 2.484021 3.696611 2.430867 0.000000 11 C 3.159871 2.506301 2.902032 2.426359 2.444421 12 H 2.178292 2.735678 3.376576 4.999238 4.544902 13 H 2.163845 2.890500 2.637538 5.246494 5.108952 14 H 1.093094 2.168324 2.035629 4.203205 2.730466 15 H 2.149460 1.096073 3.364707 2.633134 2.732544 16 H 2.160585 1.096260 2.692217 2.671609 3.424720 17 H 1.942153 2.573520 0.975190 4.492202 4.259898 18 H 4.193356 2.711173 4.596077 1.092815 3.397675 19 H 4.166015 2.707784 5.002076 1.092871 2.688385 20 H 4.757490 3.429053 5.158874 1.093816 2.678703 21 H 3.362090 2.707615 4.302325 2.703107 1.092754 22 H 4.113989 3.443106 4.532919 2.658577 1.093250 23 H 2.787197 2.774337 3.237300 3.398686 1.091393 24 H 4.190716 3.457321 3.926908 2.617645 2.731790 25 H 3.416161 2.706726 2.984618 2.731575 3.404506 26 H 2.916560 2.833440 2.331094 3.392244 2.664031 11 12 13 14 15 11 C 0.000000 12 H 5.089379 0.000000 13 H 4.789057 1.762617 0.000000 14 H 3.478508 2.557532 3.038035 0.000000 15 H 3.433426 2.421974 3.152570 2.523679 0.000000 16 H 2.744672 3.047582 2.704815 3.061337 1.743340 17 H 3.031194 3.553351 2.401146 2.828924 3.528236 18 H 2.683820 5.187246 5.156059 4.733645 2.980937 19 H 3.396535 4.822156 5.387945 4.375117 2.412969 20 H 2.666852 6.013808 6.257865 4.930029 3.650013 21 H 3.407762 4.302747 5.217812 2.913987 2.500350 22 H 2.693742 5.635166 6.144574 3.748335 3.712078 23 H 2.697958 4.434895 4.940006 2.162405 3.165886 24 H 1.094202 6.098569 5.878692 4.369568 4.258242 25 H 1.091858 5.205348 4.593019 4.018203 3.687938 26 H 1.089997 5.048587 4.668992 3.090254 3.826893 16 17 18 19 20 16 H 0.000000 17 H 2.399765 0.000000 18 H 2.457781 4.402269 0.000000 19 H 3.023909 5.096006 1.769480 0.000000 20 H 3.685478 5.256388 1.766847 1.765936 0.000000 21 H 3.701623 4.861978 3.710826 2.498516 3.062795 22 H 4.264846 5.068772 3.670402 3.009902 2.437923 23 H 3.772715 3.990785 4.259997 3.710879 3.676261 24 H 3.709971 4.081105 2.953121 3.637369 2.385781 25 H 2.490925 2.752931 2.531755 3.735407 3.098757 26 H 3.210787 2.685236 3.719488 4.259067 3.643667 21 22 23 24 25 21 H 0.000000 22 H 1.772575 0.000000 23 H 1.768711 1.759898 0.000000 24 H 3.731143 2.522344 3.102725 0.000000 25 H 4.258859 3.718578 3.685120 1.772375 0.000000 26 H 3.682786 2.989397 2.454980 1.759198 1.767425 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992499 -0.113132 0.161376 2 6 0 1.730070 -0.754730 -0.352870 3 7 0 -2.172448 -0.121155 0.092582 4 8 0 4.049492 -0.712445 -0.144260 5 8 0 2.888515 0.917202 0.870199 6 6 0 0.445528 0.047518 -0.051646 7 6 0 -0.851587 -0.752682 -0.317227 8 8 0 0.442728 1.263570 -0.803331 9 6 0 -3.285669 -1.087403 -0.196635 10 6 0 -2.183305 0.178752 1.561421 11 6 0 -2.453647 1.142420 -0.668703 12 1 0 1.660166 -1.754609 0.096504 13 1 0 1.808258 -0.901622 -1.438847 14 1 0 0.485502 0.328041 1.004082 15 1 0 -0.759271 -1.714689 0.199876 16 1 0 -0.894226 -0.999818 -1.384416 17 1 0 0.378153 1.003381 -1.740950 18 1 0 -3.327387 -1.324726 -1.262553 19 1 0 -3.147717 -2.021203 0.354141 20 1 0 -4.255210 -0.671007 0.091532 21 1 0 -1.981681 -0.724076 2.143108 22 1 0 -3.152604 0.578569 1.870938 23 1 0 -1.427719 0.923680 1.816977 24 1 0 -3.460548 1.511874 -0.452062 25 1 0 -2.374585 0.970935 -1.744107 26 1 0 -1.753197 1.932285 -0.397454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5118808 0.4834569 0.4701278 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 674.1351665921 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.084144550 A.U. after 13 cycles Convg = 0.8107D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.029950268 RMS 0.005059404 Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.48D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00217 0.00230 0.00230 0.00244 0.00257 Eigenvalues --- 0.00341 0.01178 0.01356 0.01759 0.02995 Eigenvalues --- 0.03965 0.04110 0.04307 0.04553 0.04711 Eigenvalues --- 0.04860 0.05173 0.05398 0.05420 0.05438 Eigenvalues --- 0.05447 0.05456 0.05471 0.05538 0.07622 Eigenvalues --- 0.08966 0.09846 0.12744 0.13027 0.14101 Eigenvalues --- 0.14427 0.14598 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16099 0.17210 0.19612 0.22016 0.23729 Eigenvalues --- 0.25629 0.26483 0.26762 0.29327 0.30911 Eigenvalues --- 0.31259 0.31502 0.33472 0.34142 0.34168 Eigenvalues --- 0.34228 0.34369 0.34378 0.34380 0.34386 Eigenvalues --- 0.34392 0.34401 0.34445 0.34539 0.34641 Eigenvalues --- 0.34663 0.34990 0.36707 0.41546 0.51283 Eigenvalues --- 0.94297 1.004651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 3.91640 -2.37212 -0.54428 Cosine: 0.949 > 0.840 Length: 0.876 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.238 Iteration 1 RMS(Cart)= 0.09657029 RMS(Int)= 0.00573230 Iteration 2 RMS(Cart)= 0.00759500 RMS(Int)= 0.00017063 Iteration 3 RMS(Cart)= 0.00004697 RMS(Int)= 0.00016715 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016715 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84705 0.02995 0.02131 0.01282 0.03412 2.88117 R2 2.36769 -0.00140 0.00757 -0.00830 -0.00074 2.36695 R3 2.37146 0.00440 0.00914 -0.00591 0.00323 2.37469 R4 2.91801 -0.00897 -0.00569 -0.01175 -0.01744 2.90057 R5 2.07576 0.00170 0.00178 0.00007 0.00185 2.07761 R6 2.07615 0.00152 0.00183 -0.00075 0.00109 2.07724 R7 2.87303 0.00385 0.00063 0.00720 0.00782 2.88086 R8 2.83871 -0.00238 -0.00318 0.00124 -0.00194 2.83676 R9 2.83305 -0.00099 -0.00271 0.00359 0.00088 2.83392 R10 2.83789 -0.00089 -0.00183 0.00123 -0.00060 2.83729 R11 2.92350 -0.00579 -0.00566 -0.00272 -0.00838 2.91512 R12 2.70159 0.00097 0.00094 0.00024 0.00119 2.70278 R13 2.06565 0.00015 0.00057 -0.00080 -0.00023 2.06542 R14 2.07128 -0.00050 -0.00010 -0.00085 -0.00095 2.07032 R15 2.07163 0.00027 0.00022 0.00016 0.00037 2.07200 R16 1.84284 -0.00285 -0.00184 -0.00084 -0.00267 1.84017 R17 2.06512 -0.00065 -0.00043 -0.00042 -0.00085 2.06427 R18 2.06523 -0.00063 -0.00034 -0.00060 -0.00095 2.06428 R19 2.06701 -0.00080 -0.00057 -0.00044 -0.00101 2.06601 R20 2.06501 -0.00068 -0.00043 -0.00052 -0.00094 2.06406 R21 2.06594 -0.00054 -0.00029 -0.00049 -0.00078 2.06516 R22 2.06243 -0.00102 -0.00042 -0.00123 -0.00164 2.06079 R23 2.06774 -0.00033 0.00011 -0.00101 -0.00089 2.06685 R24 2.06331 -0.00074 -0.00083 0.00035 -0.00047 2.06284 R25 2.05980 -0.00105 -0.00081 -0.00018 -0.00099 2.05881 A1 2.00417 -0.00966 -0.01597 0.01093 -0.00587 1.99829 A2 2.06350 -0.01479 -0.01604 -0.00658 -0.02346 2.04004 A3 2.21481 0.02441 0.03156 -0.00112 0.02960 2.24442 A4 1.99240 -0.00985 -0.00619 -0.02131 -0.02747 1.96493 A5 1.87689 0.00156 -0.00082 0.00128 0.00047 1.87736 A6 1.91208 0.00512 0.00617 0.00634 0.01253 1.92461 A7 1.91790 0.00410 0.00237 0.00840 0.01067 1.92857 A8 1.89810 0.00167 0.00100 0.00462 0.00567 1.90377 A9 1.86210 -0.00215 -0.00233 0.00211 -0.00031 1.86179 A10 1.90155 -0.00064 -0.00128 0.00001 -0.00124 1.90030 A11 1.93209 -0.00070 -0.00252 -0.00044 -0.00297 1.92912 A12 1.95578 -0.00034 0.00042 -0.00782 -0.00740 1.94837 A13 1.88803 0.00095 0.00163 0.00423 0.00585 1.89389 A14 1.88058 0.00104 0.00188 0.00508 0.00695 1.88753 A15 1.90392 -0.00021 0.00005 -0.00050 -0.00051 1.90340 A16 1.97715 -0.01075 -0.01302 0.00226 -0.01080 1.96635 A17 1.91876 0.00905 0.01235 0.00414 0.01652 1.93529 A18 1.86640 0.00062 0.00125 -0.01315 -0.01183 1.85457 A19 1.92631 0.00099 0.00084 0.00775 0.00870 1.93501 A20 1.90626 0.00482 0.00349 0.01141 0.01483 1.92109 A21 1.86460 -0.00447 -0.00461 -0.01401 -0.01865 1.84595 A22 2.05704 -0.00634 -0.00729 -0.00870 -0.01596 2.04107 A23 1.88660 -0.00236 -0.00688 -0.00601 -0.01278 1.87382 A24 1.89890 -0.00357 -0.00527 -0.01321 -0.01829 1.88061 A25 1.87797 0.00482 0.00557 0.00875 0.01392 1.89189 A26 1.89266 0.00699 0.01068 0.01006 0.02038 1.91303 A27 1.83867 0.00128 0.00479 0.01168 0.01590 1.85457 A28 1.85325 0.00287 0.00364 0.00221 0.00585 1.85910 A29 1.93454 -0.00530 -0.00647 -0.00567 -0.01228 1.92225 A30 1.93803 -0.00527 -0.00635 -0.00549 -0.01196 1.92606 A31 1.94044 -0.00550 -0.00637 -0.00506 -0.01154 1.92890 A32 1.88686 0.00517 0.00591 0.00431 0.01008 1.89694 A33 1.88158 0.00581 0.00714 0.00620 0.01322 1.89480 A34 1.88009 0.00598 0.00752 0.00661 0.01404 1.89413 A35 1.93363 -0.00469 -0.00591 -0.00523 -0.01128 1.92235 A36 1.93582 -0.00635 -0.00719 -0.00703 -0.01435 1.92147 A37 1.94008 -0.00542 -0.00663 -0.00401 -0.01075 1.92932 A38 1.89129 0.00558 0.00647 0.00519 0.01151 1.90280 A39 1.88760 0.00503 0.00604 0.00375 0.00967 1.89727 A40 1.87330 0.00672 0.00860 0.00820 0.01670 1.89000 A41 1.93482 -0.00787 -0.00917 -0.00486 -0.01416 1.92066 A42 1.93220 -0.00450 -0.00601 -0.00818 -0.01443 1.91777 A43 1.94254 -0.00666 -0.00653 -0.01000 -0.01670 1.92584 A44 1.89091 0.00585 0.00626 0.00526 0.01131 1.90222 A45 1.87276 0.00960 0.01311 0.01555 0.02860 1.90136 A46 1.88850 0.00458 0.00388 0.00348 0.00709 1.89559 D1 -3.07134 0.00165 0.00302 0.07107 0.07416 -2.99717 D2 1.07922 0.00174 0.00468 0.07338 0.07802 1.15724 D3 -0.93816 0.00077 0.00470 0.06689 0.07154 -0.86662 D4 0.10777 0.00218 0.02256 -0.01493 0.00773 0.11550 D5 -2.02485 0.00227 0.02422 -0.01261 0.01158 -2.01327 D6 2.24096 0.00130 0.02424 -0.01910 0.00510 2.24605 D7 -2.93137 0.00274 0.09301 0.07150 0.16446 -2.76692 D8 1.18764 0.00236 0.09168 0.05654 0.14831 1.33594 D9 -0.83041 0.00266 0.09026 0.07817 0.16850 -0.66191 D10 -0.82138 0.00099 0.08944 0.06467 0.15398 -0.66740 D11 -2.98556 0.00061 0.08811 0.04970 0.13783 -2.84773 D12 1.27958 0.00091 0.08669 0.07134 0.15803 1.43761 D13 1.21099 0.00166 0.08853 0.07454 0.16299 1.37398 D14 -0.95318 0.00128 0.08719 0.05958 0.14684 -0.80635 D15 -2.97123 0.00158 0.08578 0.08121 0.16703 -2.80420 D16 -3.09702 0.00104 0.03115 -0.00364 0.02752 -3.06950 D17 -0.96466 0.00097 0.02748 -0.00315 0.02441 -0.94026 D18 1.02351 -0.00056 0.02677 0.00071 0.02739 1.05091 D19 -1.02291 0.00139 0.03084 0.00129 0.03214 -0.99077 D20 1.10945 0.00132 0.02717 0.00178 0.02903 1.13847 D21 3.09762 -0.00021 0.02646 0.00565 0.03201 3.12964 D22 1.10682 0.00038 0.02939 -0.00513 0.02427 1.13109 D23 -3.04401 0.00031 0.02571 -0.00464 0.02116 -3.02285 D24 -1.05583 -0.00122 0.02501 -0.00077 0.02414 -1.03168 D25 -1.05562 0.00004 -0.00329 0.01640 0.01310 -1.04252 D26 1.04199 -0.00047 -0.00451 0.01441 0.00991 1.05190 D27 3.13501 -0.00011 -0.00362 0.01572 0.01209 -3.13609 D28 3.12611 0.00070 -0.00047 0.01442 0.01396 3.14006 D29 -1.05946 0.00019 -0.00169 0.01243 0.01076 -1.04870 D30 1.03355 0.00055 -0.00080 0.01374 0.01295 1.04650 D31 1.07002 -0.00012 -0.00240 0.01001 0.00758 1.07761 D32 -3.11555 -0.00063 -0.00363 0.00801 0.00439 -3.11116 D33 -1.02253 -0.00027 -0.00274 0.00933 0.00657 -1.01596 D34 -0.98230 -0.00013 -0.00130 0.00961 0.00832 -0.97398 D35 -3.08343 0.00018 -0.00059 0.01122 0.01062 -3.07281 D36 1.11701 -0.00053 -0.00218 0.00817 0.00600 1.12301 D37 1.09997 -0.00073 -0.00333 0.01198 0.00866 1.10863 D38 -1.00116 -0.00042 -0.00262 0.01359 0.01096 -0.99020 D39 -3.08390 -0.00113 -0.00422 0.01055 0.00634 -3.07757 D40 3.14104 0.00091 -0.00016 0.02010 0.01994 -3.12220 D41 1.03992 0.00122 0.00055 0.02171 0.02224 1.06216 D42 -1.04283 0.00051 -0.00105 0.01866 0.01762 -1.02521 D43 3.01727 -0.00022 0.01942 0.05333 0.07278 3.09005 D44 0.91824 0.00060 0.02179 0.05533 0.07713 0.99536 D45 -1.18288 0.00228 0.02546 0.06311 0.08850 -1.09438 D46 0.92563 0.00009 0.01953 0.05471 0.07428 0.99991 D47 -1.17340 0.00091 0.02189 0.05671 0.07863 -1.09478 D48 3.00866 0.00260 0.02557 0.06449 0.09000 3.09866 D49 -1.12017 -0.00150 0.01653 0.04714 0.06372 -1.05646 D50 3.06398 -0.00068 0.01889 0.04914 0.06806 3.13204 D51 0.96286 0.00101 0.02257 0.05692 0.07943 1.04230 D52 3.02315 -0.00253 -0.01870 0.03890 0.02020 3.04334 D53 0.88639 0.00116 -0.00893 0.04588 0.03714 0.92354 D54 -1.09427 -0.00618 -0.02207 0.02298 0.00061 -1.09366 D55 -1.09998 0.00221 -0.01134 0.05194 0.04062 -1.05936 D56 3.04645 0.00590 -0.00157 0.05892 0.05757 3.10402 D57 1.06578 -0.00143 -0.01472 0.03602 0.02103 1.08682 D58 0.94497 0.00024 -0.01436 0.04623 0.03194 0.97691 D59 -1.19178 0.00392 -0.00460 0.05320 0.04888 -1.14290 D60 3.11074 -0.00341 -0.01774 0.03030 0.01235 3.12309 D61 1.15322 -0.00717 -0.03340 -0.07127 -0.10454 1.04868 D62 -1.04022 -0.00057 -0.02620 -0.08268 -0.10902 -1.14924 D63 -3.11078 -0.00427 -0.02813 -0.09235 -0.12047 3.05193 Item Value Threshold Converged? Maximum Force 0.029950 0.002500 NO RMS Force 0.005059 0.001667 NO Maximum Displacement 0.584441 0.010000 NO RMS Displacement 0.097426 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524652 0.000000 3 N 5.113917 3.957770 0.000000 4 O 1.252534 2.340276 6.220985 0.000000 5 O 1.256632 2.374131 5.101166 2.260911 0.000000 6 C 2.545161 1.534916 2.614377 3.665988 2.702582 7 C 3.886911 2.561318 1.524484 4.882476 4.166516 8 O 3.132111 2.442690 3.062434 4.193075 3.090962 9 C 6.305107 5.011045 1.501150 7.317350 6.433130 10 C 5.248751 4.425342 1.499647 6.439520 4.933452 11 C 5.646762 4.573510 1.501430 6.763551 5.542192 12 H 2.131904 1.099422 4.125209 2.661148 3.039747 13 H 2.166611 1.099227 4.374513 2.592351 3.143858 14 H 2.576788 2.118954 2.853691 3.807332 2.286368 15 H 4.012657 2.731415 2.126289 4.905884 4.386054 16 H 4.301700 2.826554 2.132020 5.134148 4.792917 17 H 3.472995 2.583515 3.385074 4.343424 3.717013 18 H 6.553498 5.137447 2.139105 7.468603 6.843741 19 H 6.330744 5.066119 2.141849 7.281979 6.514510 20 H 7.200590 5.977370 2.144571 8.268912 7.199444 21 H 5.210204 4.428892 2.137775 6.332279 4.964325 22 H 6.301737 5.498106 2.137576 7.507576 5.906745 23 H 4.708509 4.145661 2.141469 5.947206 4.186429 24 H 6.639809 5.619332 2.139226 7.789915 6.427941 25 H 5.894896 4.687604 2.135548 6.900204 5.983329 26 H 5.138543 4.290406 2.139750 6.285287 4.883417 6 7 8 9 10 6 C 0.000000 7 C 1.542615 0.000000 8 O 1.430250 2.448902 0.000000 9 C 3.891638 2.461402 4.439743 0.000000 10 C 3.050551 2.485264 3.614085 2.435549 0.000000 11 C 3.149105 2.503206 2.869670 2.431405 2.444091 12 H 2.178672 2.665694 3.374051 4.929074 4.561992 13 H 2.160375 2.953027 2.592814 5.331477 5.120340 14 H 1.092971 2.175188 2.022285 4.199035 2.709287 15 H 2.155623 1.095568 3.375377 2.611863 2.736220 16 H 2.171898 1.096457 2.724879 2.670394 3.417969 17 H 1.945722 2.634454 0.973775 4.577271 4.249741 18 H 4.176550 2.694528 4.601786 1.092364 3.395470 19 H 4.141190 2.702255 4.981118 1.092370 2.678654 20 H 4.736794 3.425815 5.125759 1.093284 2.680426 21 H 3.305930 2.693382 4.212527 2.703673 1.092254 22 H 4.080358 3.438288 4.450512 2.647131 1.092837 23 H 2.739851 2.767704 3.115547 3.396309 1.090524 24 H 4.154729 3.452193 3.861596 2.645802 2.688816 25 H 3.467084 2.721442 3.067463 2.687571 3.399035 26 H 2.837599 2.772773 2.191806 3.391433 2.684858 11 12 13 14 15 11 C 0.000000 12 H 5.028745 0.000000 13 H 4.767799 1.763660 0.000000 14 H 3.505582 2.613287 3.013012 0.000000 15 H 3.423922 2.387315 3.280660 2.524314 0.000000 16 H 2.713146 2.937993 2.802688 3.076568 1.753608 17 H 3.061858 3.491053 2.316177 2.819645 3.593251 18 H 2.683328 5.062032 5.236736 4.724162 2.938502 19 H 3.394443 4.756938 5.497417 4.341988 2.384007 20 H 2.660198 5.953744 6.321389 4.921358 3.631123 21 H 3.401980 4.321357 5.242548 2.853951 2.490319 22 H 2.691348 5.646962 6.150668 3.735964 3.703764 23 H 2.679863 4.479408 4.899936 2.147081 3.175787 24 H 1.093729 6.035150 5.857252 4.353303 4.244273 25 H 1.091608 5.145427 4.634235 4.095704 3.680249 26 H 1.089475 4.942582 4.513058 3.087802 3.777121 16 17 18 19 20 16 H 0.000000 17 H 2.498203 0.000000 18 H 2.437016 4.504830 0.000000 19 H 3.033816 5.172354 1.775149 0.000000 20 H 3.673785 5.319129 1.774526 1.774107 0.000000 21 H 3.691091 4.844030 3.701772 2.484384 3.071576 22 H 4.247290 5.060422 3.658812 2.985438 2.423387 23 H 3.751564 3.923042 4.246274 3.698753 3.669509 24 H 3.698644 4.100615 3.004644 3.650766 2.403036 25 H 2.472104 2.902524 2.475673 3.696042 3.030446 26 H 3.106434 2.567163 3.694169 4.245266 3.657698 21 22 23 24 25 21 H 0.000000 22 H 1.779163 0.000000 23 H 1.773774 1.769607 0.000000 24 H 3.696335 2.471793 3.029377 0.000000 25 H 4.243368 3.693861 3.682808 1.778995 0.000000 26 H 3.684962 3.043206 2.457810 1.776718 1.771324 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.966389 -0.135161 0.206654 2 6 0 1.726913 -0.703971 -0.475047 3 7 0 -2.146475 -0.132356 0.102931 4 8 0 4.047736 -0.633386 -0.182322 5 8 0 2.782653 0.779717 1.048297 6 6 0 0.450546 0.070657 -0.118949 7 6 0 -0.830453 -0.758875 -0.343845 8 8 0 0.388603 1.307660 -0.834214 9 6 0 -3.252627 -1.125654 -0.105006 10 6 0 -2.092529 0.222322 1.559034 11 6 0 -2.469974 1.100687 -0.690319 12 1 0 1.635400 -1.756881 -0.172169 13 1 0 1.856902 -0.699941 -1.566554 14 1 0 0.541424 0.341827 0.935941 15 1 0 -0.724060 -1.710494 0.188482 16 1 0 -0.923939 -1.010574 -1.406919 17 1 0 0.390930 1.080390 -1.781093 18 1 0 -3.316618 -1.401894 -1.159926 19 1 0 -3.068466 -2.027974 0.482511 20 1 0 -4.211948 -0.700793 0.202345 21 1 0 -1.838621 -0.659290 2.151748 22 1 0 -3.061492 0.605831 1.888164 23 1 0 -1.341139 0.992197 1.737772 24 1 0 -3.442052 1.498442 -0.385199 25 1 0 -2.503049 0.859440 -1.754422 26 1 0 -1.709475 1.864249 -0.530417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4626075 0.4899958 0.4821752 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 675.9637352642 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.092782336 A.U. after 14 cycles Convg = 0.3278D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023858932 RMS 0.003579785 Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.24D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00219 0.00230 0.00239 0.00254 0.00265 Eigenvalues --- 0.00329 0.00990 0.01366 0.02216 0.03122 Eigenvalues --- 0.03947 0.04275 0.04420 0.04678 0.04730 Eigenvalues --- 0.04958 0.05180 0.05539 0.05549 0.05570 Eigenvalues --- 0.05572 0.05589 0.05604 0.05669 0.07590 Eigenvalues --- 0.09014 0.09644 0.12632 0.12994 0.14268 Eigenvalues --- 0.14508 0.15259 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16017 Eigenvalues --- 0.16120 0.17507 0.20228 0.22750 0.23827 Eigenvalues --- 0.26390 0.26660 0.27104 0.29051 0.31041 Eigenvalues --- 0.31255 0.31574 0.33892 0.34167 0.34180 Eigenvalues --- 0.34233 0.34371 0.34378 0.34380 0.34385 Eigenvalues --- 0.34392 0.34400 0.34444 0.34562 0.34658 Eigenvalues --- 0.34715 0.35086 0.37727 0.41545 0.51326 Eigenvalues --- 0.94331 1.012621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.959 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.90154 -1.90154 Cosine: 0.959 > 0.500 Length: 1.042 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.17037261 RMS(Int)= 0.01340989 Iteration 2 RMS(Cart)= 0.01936617 RMS(Int)= 0.00081718 Iteration 3 RMS(Cart)= 0.00034123 RMS(Int)= 0.00078262 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00078262 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88117 0.02386 0.01962 0.03563 0.05525 2.93643 R2 2.36695 -0.00507 -0.00042 -0.00484 -0.00526 2.36168 R3 2.37469 0.00247 0.00186 0.00292 0.00478 2.37947 R4 2.90057 -0.00546 -0.01003 -0.01650 -0.02652 2.87405 R5 2.07761 0.00118 0.00106 0.00174 0.00280 2.08041 R6 2.07724 0.00033 0.00062 -0.00153 -0.00090 2.07634 R7 2.88086 0.00611 0.00450 0.01737 0.02187 2.90273 R8 2.83676 -0.00122 -0.00112 -0.00008 -0.00120 2.83556 R9 2.83392 0.00046 0.00050 0.00516 0.00566 2.83959 R10 2.83729 0.00069 -0.00035 0.00246 0.00211 2.83940 R11 2.91512 -0.00303 -0.00482 -0.00451 -0.00933 2.90579 R12 2.70278 0.00104 0.00068 0.00226 0.00295 2.70573 R13 2.06542 0.00061 -0.00013 0.00086 0.00073 2.06614 R14 2.07032 -0.00066 -0.00055 -0.00190 -0.00245 2.06788 R15 2.07200 0.00017 0.00021 0.00036 0.00057 2.07258 R16 1.84017 -0.00146 -0.00154 -0.00163 -0.00317 1.83700 R17 2.06427 -0.00055 -0.00049 -0.00101 -0.00150 2.06276 R18 2.06428 -0.00047 -0.00054 -0.00102 -0.00157 2.06271 R19 2.06601 -0.00059 -0.00058 -0.00094 -0.00152 2.06449 R20 2.06406 -0.00048 -0.00054 -0.00090 -0.00144 2.06262 R21 2.06516 -0.00042 -0.00045 -0.00085 -0.00129 2.06387 R22 2.06079 -0.00076 -0.00094 -0.00180 -0.00274 2.05805 R23 2.06685 -0.00029 -0.00051 -0.00137 -0.00188 2.06497 R24 2.06284 -0.00017 -0.00027 0.00092 0.00065 2.06349 R25 2.05881 -0.00088 -0.00057 -0.00072 -0.00129 2.05752 A1 1.99829 -0.00583 -0.00338 0.00150 -0.00692 1.99138 A2 2.04004 -0.00913 -0.01349 -0.02208 -0.04060 1.99944 A3 2.24442 0.01512 0.01702 0.02654 0.03846 2.28287 A4 1.96493 -0.00614 -0.01579 -0.03316 -0.04888 1.91604 A5 1.87736 0.00130 0.00027 0.00835 0.00885 1.88621 A6 1.92461 0.00247 0.00720 0.00140 0.00857 1.93317 A7 1.92857 0.00255 0.00613 0.01568 0.02167 1.95024 A8 1.90377 0.00166 0.00326 0.00944 0.01250 1.91627 A9 1.86179 -0.00158 -0.00018 0.00003 -0.00048 1.86132 A10 1.90030 -0.00089 -0.00071 -0.00456 -0.00525 1.89506 A11 1.92912 -0.00091 -0.00171 -0.00135 -0.00306 1.92606 A12 1.94837 0.00109 -0.00426 0.00111 -0.00315 1.94523 A13 1.89389 0.00105 0.00336 0.00292 0.00627 1.90015 A14 1.88753 0.00002 0.00399 0.00145 0.00542 1.89295 A15 1.90340 -0.00032 -0.00030 0.00055 0.00019 1.90359 A16 1.96635 -0.00658 -0.00621 0.00035 -0.00606 1.96030 A17 1.93529 0.00470 0.00950 0.00354 0.01289 1.94818 A18 1.85457 -0.00042 -0.00680 -0.03112 -0.03775 1.81682 A19 1.93501 0.00175 0.00500 0.01882 0.02363 1.95863 A20 1.92109 0.00327 0.00853 0.02137 0.02979 1.95088 A21 1.84595 -0.00254 -0.01072 -0.01572 -0.02675 1.81920 A22 2.04107 -0.00013 -0.00918 -0.00091 -0.01007 2.03101 A23 1.87382 -0.00309 -0.00735 -0.02157 -0.02901 1.84481 A24 1.88061 -0.00357 -0.01052 -0.01296 -0.02329 1.85733 A25 1.89189 0.00133 0.00800 -0.00238 0.00489 1.89678 A26 1.91303 0.00405 0.01171 0.02533 0.03671 1.94975 A27 1.85457 0.00144 0.00914 0.01321 0.02138 1.87595 A28 1.85910 0.00230 0.00336 0.00630 0.00966 1.86876 A29 1.92225 -0.00357 -0.00706 -0.00976 -0.01701 1.90524 A30 1.92606 -0.00351 -0.00688 -0.00926 -0.01633 1.90974 A31 1.92890 -0.00365 -0.00664 -0.00908 -0.01587 1.91303 A32 1.89694 0.00339 0.00579 0.00804 0.01361 1.91054 A33 1.89480 0.00377 0.00760 0.01003 0.01747 1.91226 A34 1.89413 0.00391 0.00807 0.01090 0.01883 1.91296 A35 1.92235 -0.00313 -0.00648 -0.00891 -0.01561 1.90675 A36 1.92147 -0.00423 -0.00825 -0.01158 -0.02001 1.90145 A37 1.92932 -0.00367 -0.00618 -0.00811 -0.01444 1.91488 A38 1.90280 0.00362 0.00662 0.00894 0.01531 1.91811 A39 1.89727 0.00324 0.00556 0.00622 0.01160 1.90887 A40 1.89000 0.00449 0.00960 0.01426 0.02374 1.91374 A41 1.92066 -0.00539 -0.00814 -0.01063 -0.01900 1.90165 A42 1.91777 -0.00317 -0.00830 -0.01343 -0.02222 1.89555 A43 1.92584 -0.00498 -0.00960 -0.01853 -0.02848 1.89736 A44 1.90222 0.00373 0.00650 0.00759 0.01371 1.91593 A45 1.90136 0.00677 0.01644 0.02640 0.04275 1.94411 A46 1.89559 0.00335 0.00408 0.00949 0.01293 1.90851 D1 -2.99717 -0.00116 0.04264 -0.04508 -0.00215 -2.99933 D2 1.15724 -0.00136 0.04486 -0.04951 -0.00446 1.15279 D3 -0.86662 -0.00152 0.04113 -0.05500 -0.01363 -0.88025 D4 0.11550 0.00433 0.00444 0.15392 0.15816 0.27366 D5 -2.01327 0.00412 0.00666 0.14949 0.15586 -1.85741 D6 2.24605 0.00397 0.00293 0.14400 0.14669 2.39274 D7 -2.76692 0.00183 0.09455 0.06886 0.16337 -2.60354 D8 1.33594 0.00084 0.08526 0.04097 0.12633 1.46227 D9 -0.66191 0.00173 0.09688 0.07492 0.17199 -0.48991 D10 -0.66740 0.00112 0.08853 0.06808 0.15632 -0.51108 D11 -2.84773 0.00013 0.07924 0.04019 0.11928 -2.72845 D12 1.43761 0.00103 0.09085 0.07414 0.16494 1.60255 D13 1.37398 0.00165 0.09371 0.08280 0.17647 1.55045 D14 -0.80635 0.00067 0.08442 0.05491 0.13943 -0.66692 D15 -2.80420 0.00156 0.09603 0.08887 0.18509 -2.61911 D16 -3.06950 0.00163 0.01582 0.12536 0.14111 -2.92839 D17 -0.94026 0.00084 0.01403 0.10446 0.11857 -0.82169 D18 1.05091 -0.00074 0.01575 0.10288 0.11864 1.16955 D19 -0.99077 0.00182 0.01848 0.12531 0.14371 -0.84706 D20 1.13847 0.00102 0.01669 0.10441 0.12117 1.25964 D21 3.12964 -0.00055 0.01841 0.10283 0.12125 -3.03230 D22 1.13109 0.00151 0.01396 0.12583 0.13970 1.27080 D23 -3.02285 0.00072 0.01216 0.10493 0.11716 -2.90569 D24 -1.03168 -0.00086 0.01388 0.10335 0.11724 -0.91445 D25 -1.04252 -0.00045 0.00753 0.03242 0.03994 -1.00258 D26 1.05190 -0.00076 0.00570 0.03026 0.03597 1.08788 D27 -3.13609 -0.00052 0.00695 0.03201 0.03895 -3.09713 D28 3.14006 0.00056 0.00802 0.03500 0.04303 -3.10009 D29 -1.04870 0.00024 0.00619 0.03284 0.03907 -1.00963 D30 1.04650 0.00049 0.00744 0.03459 0.04205 1.08854 D31 1.07761 0.00035 0.00436 0.03193 0.03625 1.11386 D32 -3.11116 0.00004 0.00252 0.02976 0.03229 -3.07887 D33 -1.01596 0.00028 0.00378 0.03152 0.03527 -0.98069 D34 -0.97398 0.00059 0.00478 0.03598 0.04078 -0.93320 D35 -3.07281 0.00079 0.00611 0.03795 0.04402 -3.02879 D36 1.12301 0.00024 0.00345 0.03277 0.03624 1.15924 D37 1.10863 -0.00039 0.00498 0.03141 0.03641 1.14504 D38 -0.99020 -0.00019 0.00630 0.03338 0.03965 -0.95055 D39 -3.07757 -0.00074 0.00364 0.02821 0.03187 -3.04570 D40 -3.12220 0.00004 0.01147 0.03511 0.04659 -3.07561 D41 1.06216 0.00024 0.01279 0.03707 0.04983 1.11199 D42 -1.02521 -0.00030 0.01013 0.03190 0.04205 -0.98316 D43 3.09005 -0.00048 0.04185 0.02518 0.06709 -3.12604 D44 0.99536 0.00029 0.04434 0.03094 0.07535 1.07071 D45 -1.09438 0.00128 0.05088 0.03933 0.09005 -1.00433 D46 0.99991 -0.00006 0.04271 0.02919 0.07199 1.07190 D47 -1.09478 0.00072 0.04520 0.03496 0.08024 -1.01454 D48 3.09866 0.00171 0.05174 0.04335 0.09495 -3.08957 D49 -1.05646 -0.00114 0.03663 0.02458 0.06130 -0.99516 D50 3.13204 -0.00037 0.03913 0.03035 0.06955 -3.08159 D51 1.04230 0.00063 0.04567 0.03874 0.08426 1.12655 D52 3.04334 -0.00259 0.01161 -0.08652 -0.07499 2.96835 D53 0.92354 0.00052 0.02135 -0.05545 -0.03393 0.88961 D54 -1.09366 -0.00412 0.00035 -0.08353 -0.08359 -1.17725 D55 -1.05936 0.00001 0.02336 -0.06698 -0.04372 -1.10308 D56 3.10402 0.00312 0.03310 -0.03591 -0.00265 3.10137 D57 1.08682 -0.00152 0.01209 -0.06399 -0.05231 1.03451 D58 0.97691 -0.00005 0.01836 -0.06193 -0.04331 0.93360 D59 -1.14290 0.00306 0.02810 -0.03086 -0.00225 -1.14514 D60 3.12309 -0.00158 0.00710 -0.05893 -0.05191 3.07118 D61 1.04868 -0.00495 -0.06010 -0.13778 -0.19773 0.85096 D62 -1.14924 -0.00119 -0.06268 -0.15496 -0.21808 -1.36731 D63 3.05193 -0.00454 -0.06926 -0.18131 -0.25029 2.80164 Item Value Threshold Converged? Maximum Force 0.023859 0.002500 NO RMS Force 0.003580 0.001667 NO Maximum Displacement 0.866471 0.010000 NO RMS Displacement 0.176085 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553890 0.000000 3 N 5.024187 3.938759 0.000000 4 O 1.249748 2.358437 6.155087 0.000000 5 O 1.259162 2.372032 4.867374 2.281186 0.000000 6 C 2.515404 1.520881 2.611894 3.637661 2.630960 7 C 3.828071 2.540397 1.536056 4.845332 3.988423 8 O 3.180485 2.442947 3.103436 4.227060 3.220519 9 C 6.166742 4.973049 1.500516 7.212651 6.100208 10 C 5.006994 4.331051 1.502645 6.217333 4.491034 11 C 5.713794 4.631135 1.502547 6.845029 5.560534 12 H 2.165156 1.100905 4.085841 2.686016 2.989152 13 H 2.198253 1.098750 4.454112 2.623798 3.189930 14 H 2.424125 2.078095 2.855813 3.663020 2.020890 15 H 3.902773 2.701222 2.113431 4.819275 4.101432 16 H 4.356757 2.876364 2.124764 5.224944 4.747549 17 H 3.442759 2.513504 3.594562 4.289650 3.790446 18 H 6.464799 5.104695 2.125638 7.417492 6.592141 19 H 6.082685 4.976681 2.128889 7.071310 6.013379 20 H 7.053381 5.935722 2.131978 8.152923 6.857418 21 H 4.792474 4.227786 2.128540 5.940145 4.270450 22 H 6.073926 5.415161 2.125175 7.292623 5.485573 23 H 4.523352 4.078834 2.132628 5.770156 3.857201 24 H 6.633567 5.638776 2.125666 7.804830 6.342633 25 H 6.100022 4.837664 2.120620 7.130815 6.154085 26 H 5.202216 4.289069 2.119602 6.340207 4.993512 6 7 8 9 10 6 C 0.000000 7 C 1.537679 0.000000 8 O 1.431809 2.465729 0.000000 9 C 3.876282 2.465710 4.511292 0.000000 10 C 2.971372 2.494621 3.525283 2.442951 0.000000 11 C 3.221770 2.511052 3.013864 2.436564 2.447605 12 H 2.182991 2.616231 3.368068 4.832426 4.532049 13 H 2.156877 3.027762 2.556792 5.457971 5.087692 14 H 1.093355 2.192568 2.003814 4.156818 2.623661 15 H 2.153972 1.094274 3.388262 2.535605 2.780476 16 H 2.194343 1.096761 2.754950 2.713377 3.413049 17 H 1.952504 2.763931 0.972097 4.860676 4.296746 18 H 4.166801 2.661103 4.713141 1.091568 3.393038 19 H 4.075960 2.706202 4.993423 1.091542 2.653956 20 H 4.716261 3.424358 5.183976 1.092481 2.694602 21 H 3.132050 2.667136 4.041231 2.716879 1.091491 22 H 4.023754 3.437565 4.409379 2.620231 1.092153 23 H 2.674139 2.779315 2.958251 3.393050 1.089074 24 H 4.181081 3.452484 3.957011 2.669710 2.646151 25 H 3.621293 2.741789 3.363667 2.636624 3.392107 26 H 2.859329 2.711180 2.245438 3.381627 2.703677 11 12 13 14 15 11 C 0.000000 12 H 5.027905 0.000000 13 H 4.888105 1.764154 0.000000 14 H 3.602090 2.656478 2.959013 0.000000 15 H 3.406279 2.340428 3.361638 2.549034 0.000000 16 H 2.646820 2.915908 2.977490 3.106639 1.766769 17 H 3.374554 3.414810 2.202252 2.790668 3.689465 18 H 2.692172 4.916682 5.394074 4.689475 2.790540 19 H 3.389899 4.634235 5.595212 4.225411 2.313970 20 H 2.635735 5.866297 6.430495 4.879709 3.572681 21 H 3.396639 4.218117 5.128880 2.635123 2.517747 22 H 2.701468 5.604464 6.138087 3.673719 3.708149 23 H 2.650898 4.516742 4.822482 2.124541 3.263574 24 H 1.092733 6.010784 5.956812 4.382339 4.215917 25 H 1.091952 5.170327 4.886819 4.252583 3.633951 26 H 1.088792 4.905310 4.495363 3.194723 3.731960 16 17 18 19 20 16 H 0.000000 17 H 2.674402 0.000000 18 H 2.449721 4.846472 0.000000 19 H 3.123314 5.388502 1.782445 0.000000 20 H 3.685171 5.594567 1.784296 1.784716 0.000000 21 H 3.688134 4.800253 3.691315 2.467649 3.117571 22 H 4.229768 5.168171 3.639879 2.914923 2.405727 23 H 3.714073 3.854316 4.228382 3.677950 3.661300 24 H 3.658482 4.389048 3.068120 3.649592 2.399828 25 H 2.418092 3.415957 2.426075 3.654891 2.930733 26 H 2.929822 2.693732 3.663553 4.218650 3.650854 21 22 23 24 25 21 H 0.000000 22 H 1.787635 0.000000 23 H 1.779314 1.782916 0.000000 24 H 3.665380 2.435873 2.936362 0.000000 25 H 4.222433 3.671401 3.668660 1.787120 0.000000 26 H 3.672464 3.113061 2.448169 1.802041 1.779235 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.914445 -0.256361 0.051723 2 6 0 1.728365 0.125397 -0.876744 3 7 0 -2.108375 -0.186884 -0.042643 4 8 0 4.028203 -0.251766 -0.515192 5 8 0 2.575153 -0.658712 1.195612 6 6 0 0.460372 0.285804 -0.052402 7 6 0 -0.802996 -0.086454 -0.845991 8 8 0 0.370084 1.591567 0.528035 9 6 0 -3.149941 -0.840351 -0.902682 10 6 0 -1.901135 -1.022286 1.189062 11 6 0 -2.609626 1.170179 0.363285 12 1 0 1.622950 -0.663049 -1.637817 13 1 0 1.941308 1.058055 -1.417165 14 1 0 0.612766 -0.378462 0.802554 15 1 0 -0.655910 -1.072791 -1.296478 16 1 0 -0.994102 0.622656 -1.660562 17 1 0 0.546814 2.232117 -0.181496 18 1 0 -3.273834 -0.259910 -1.818793 19 1 0 -2.829700 -1.853086 -1.154230 20 1 0 -4.099103 -0.879413 -0.363163 21 1 0 -1.473575 -1.984990 0.903151 22 1 0 -2.864545 -1.174623 1.680421 23 1 0 -1.220037 -0.512098 1.868691 24 1 0 -3.527650 1.050489 0.943777 25 1 0 -2.815949 1.749618 -0.538957 26 1 0 -1.835227 1.669401 0.943414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3470963 0.5045876 0.4985804 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 677.6690860771 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.100643701 A.U. after 17 cycles Convg = 0.2530D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018203051 RMS 0.002546175 Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.10D-01 RLast= 8.48D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00219 0.00230 0.00245 0.00252 0.00267 Eigenvalues --- 0.00329 0.01007 0.01368 0.02906 0.03817 Eigenvalues --- 0.04009 0.04503 0.04589 0.04671 0.04749 Eigenvalues --- 0.04993 0.05485 0.05700 0.05718 0.05738 Eigenvalues --- 0.05755 0.05792 0.05876 0.06071 0.07799 Eigenvalues --- 0.08875 0.09325 0.12503 0.12723 0.14515 Eigenvalues --- 0.14764 0.15443 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16018 Eigenvalues --- 0.16357 0.17922 0.21707 0.23649 0.24555 Eigenvalues --- 0.26371 0.26463 0.28774 0.29259 0.31028 Eigenvalues --- 0.31241 0.31568 0.33604 0.34159 0.34169 Eigenvalues --- 0.34231 0.34371 0.34379 0.34380 0.34387 Eigenvalues --- 0.34394 0.34400 0.34451 0.34567 0.34680 Eigenvalues --- 0.34757 0.34932 0.39558 0.41574 0.51341 Eigenvalues --- 0.94312 1.014441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.956 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.21517 -0.21517 Cosine: 0.956 > 0.500 Length: 1.045 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.14424321 RMS(Int)= 0.01192354 Iteration 2 RMS(Cart)= 0.01542600 RMS(Int)= 0.00053609 Iteration 3 RMS(Cart)= 0.00023231 RMS(Int)= 0.00049253 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00049253 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93643 0.01820 0.00723 0.05449 0.06172 2.99815 R2 2.36168 -0.00738 -0.00069 -0.00750 -0.00819 2.35350 R3 2.37947 0.00125 0.00063 0.00506 0.00569 2.38516 R4 2.87405 0.00318 -0.00347 0.00279 -0.00068 2.87337 R5 2.08041 -0.00124 0.00037 -0.00171 -0.00134 2.07907 R6 2.07634 0.00090 -0.00012 0.00005 -0.00006 2.07627 R7 2.90273 0.00281 0.00286 0.01973 0.02259 2.92531 R8 2.83556 0.00024 -0.00016 0.00110 0.00095 2.83651 R9 2.83959 0.00130 0.00074 0.00712 0.00787 2.84745 R10 2.83940 0.00137 0.00028 0.00585 0.00613 2.84553 R11 2.90579 -0.00573 -0.00122 -0.01583 -0.01705 2.88874 R12 2.70573 0.00218 0.00039 0.00565 0.00604 2.71176 R13 2.06614 0.00243 0.00009 0.00641 0.00651 2.07265 R14 2.06788 -0.00042 -0.00032 -0.00224 -0.00256 2.06532 R15 2.07258 -0.00024 0.00008 -0.00036 -0.00029 2.07229 R16 1.83700 -0.00024 -0.00041 -0.00067 -0.00109 1.83591 R17 2.06276 -0.00014 -0.00020 -0.00087 -0.00107 2.06170 R18 2.06271 -0.00022 -0.00020 -0.00095 -0.00116 2.06156 R19 2.06449 -0.00016 -0.00020 -0.00076 -0.00095 2.06354 R20 2.06262 -0.00028 -0.00019 -0.00098 -0.00116 2.06145 R21 2.06387 -0.00000 -0.00017 -0.00040 -0.00057 2.06330 R22 2.05805 -0.00045 -0.00036 -0.00177 -0.00213 2.05592 R23 2.06497 -0.00041 -0.00025 -0.00162 -0.00186 2.06310 R24 2.06349 -0.00007 0.00009 0.00092 0.00100 2.06449 R25 2.05752 0.00089 -0.00017 0.00160 0.00143 2.05895 A1 1.99138 -0.00268 -0.00091 -0.00172 -0.00585 1.98553 A2 1.99944 0.00365 -0.00531 0.00541 -0.00313 1.99631 A3 2.28287 0.00014 0.00503 0.01659 0.01839 2.30127 A4 1.91604 0.00658 -0.00640 0.00988 0.00349 1.91953 A5 1.88621 -0.00390 0.00116 -0.01420 -0.01303 1.87317 A6 1.93317 -0.00139 0.00112 -0.00359 -0.00254 1.93063 A7 1.95024 -0.00045 0.00284 0.00796 0.01079 1.96103 A8 1.91627 -0.00143 0.00164 0.00869 0.01027 1.92654 A9 1.86132 0.00031 -0.00006 -0.00967 -0.00988 1.85144 A10 1.89506 0.00052 -0.00069 0.00072 0.00006 1.89512 A11 1.92606 0.00075 -0.00040 0.00036 -0.00007 1.92599 A12 1.94523 -0.00231 -0.00041 -0.01233 -0.01274 1.93249 A13 1.90015 -0.00072 0.00082 0.00318 0.00398 1.90414 A14 1.89295 0.00152 0.00071 0.00843 0.00913 1.90208 A15 1.90359 0.00026 0.00002 0.00012 0.00007 1.90367 A16 1.96030 -0.00025 -0.00079 0.00146 0.00057 1.96087 A17 1.94818 0.00523 0.00169 0.01767 0.01938 1.96756 A18 1.81682 -0.00185 -0.00494 -0.03352 -0.03835 1.77847 A19 1.95863 -0.00500 0.00309 -0.00682 -0.00388 1.95475 A20 1.95088 0.00110 0.00390 0.00962 0.01333 1.96421 A21 1.81920 0.00120 -0.00350 0.01078 0.00740 1.82660 A22 2.03101 -0.00576 -0.00132 -0.01387 -0.01519 2.01582 A23 1.84481 0.00141 -0.00380 -0.01030 -0.01420 1.83061 A24 1.85733 -0.00046 -0.00305 -0.01738 -0.02022 1.83711 A25 1.89678 0.00194 0.00064 0.00074 0.00090 1.89768 A26 1.94975 0.00316 0.00480 0.02367 0.02823 1.97798 A27 1.87595 -0.00008 0.00280 0.01792 0.02024 1.89619 A28 1.86876 0.00126 0.00126 0.00884 0.01010 1.87886 A29 1.90524 -0.00101 -0.00223 -0.00709 -0.00938 1.89586 A30 1.90974 -0.00099 -0.00214 -0.00693 -0.00913 1.90061 A31 1.91303 -0.00102 -0.00208 -0.00671 -0.00884 1.90419 A32 1.91054 0.00092 0.00178 0.00594 0.00765 1.91819 A33 1.91226 0.00108 0.00229 0.00758 0.00981 1.92207 A34 1.91296 0.00101 0.00246 0.00714 0.00955 1.92251 A35 1.90675 -0.00059 -0.00204 -0.00545 -0.00757 1.89917 A36 1.90145 -0.00171 -0.00262 -0.01027 -0.01296 1.88849 A37 1.91488 -0.00138 -0.00189 -0.00829 -0.01025 1.90462 A38 1.91811 0.00117 0.00200 0.00767 0.00959 1.92769 A39 1.90887 0.00080 0.00152 0.00309 0.00452 1.91339 A40 1.91374 0.00170 0.00311 0.01312 0.01617 1.92991 A41 1.90165 -0.00076 -0.00249 -0.00518 -0.00776 1.89390 A42 1.89555 -0.00043 -0.00291 -0.00730 -0.01039 1.88516 A43 1.89736 -0.00259 -0.00373 -0.02078 -0.02468 1.87268 A44 1.91593 0.00071 0.00179 0.00487 0.00656 1.92249 A45 1.94411 0.00183 0.00559 0.01854 0.02405 1.96817 A46 1.90851 0.00116 0.00169 0.00892 0.01032 1.91883 D1 -2.99933 0.00483 -0.00028 0.15738 0.15711 -2.84222 D2 1.15279 0.00382 -0.00058 0.15053 0.15000 1.30278 D3 -0.88025 0.00650 -0.00178 0.17248 0.17068 -0.70957 D4 0.27366 -0.00280 0.02070 0.01662 0.03730 0.31096 D5 -1.85741 -0.00381 0.02039 0.00977 0.03018 -1.82723 D6 2.39274 -0.00113 0.01920 0.03172 0.05086 2.44360 D7 -2.60354 0.00054 0.02138 0.17419 0.19554 -2.40800 D8 1.46227 0.00324 0.01653 0.16784 0.18429 1.64657 D9 -0.48991 0.00057 0.02251 0.16546 0.18814 -0.30177 D10 -0.51108 -0.00026 0.02046 0.16809 0.18847 -0.32261 D11 -2.72845 0.00244 0.01561 0.16174 0.17722 -2.55123 D12 1.60255 -0.00023 0.02158 0.15936 0.18107 1.78362 D13 1.55045 -0.00107 0.02309 0.16662 0.18966 1.74012 D14 -0.66692 0.00163 0.01825 0.16027 0.17842 -0.48850 D15 -2.61911 -0.00104 0.02422 0.15789 0.18226 -2.43684 D16 -2.92839 0.00015 0.01846 0.08286 0.10133 -2.82707 D17 -0.82169 0.00009 0.01552 0.06753 0.08311 -0.73858 D18 1.16955 0.00043 0.01552 0.07555 0.09103 1.26058 D19 -0.84706 0.00004 0.01881 0.08740 0.10619 -0.74087 D20 1.25964 -0.00002 0.01586 0.07207 0.08798 1.34762 D21 -3.03230 0.00033 0.01587 0.08009 0.09590 -2.93641 D22 1.27080 -0.00066 0.01828 0.07948 0.09776 1.36855 D23 -2.90569 -0.00072 0.01533 0.06415 0.07954 -2.82615 D24 -0.91445 -0.00038 0.01534 0.07217 0.08746 -0.82699 D25 -1.00258 0.00091 0.00523 0.05062 0.05583 -0.94675 D26 1.08788 0.00083 0.00471 0.04940 0.05411 1.14199 D27 -3.09713 0.00082 0.00510 0.04976 0.05485 -3.04228 D28 -3.10009 0.00011 0.00563 0.04789 0.05353 -3.04657 D29 -1.00963 0.00003 0.00511 0.04668 0.05181 -0.95782 D30 1.08854 0.00002 0.00550 0.04703 0.05254 1.14109 D31 1.11386 -0.00067 0.00474 0.04113 0.04586 1.15972 D32 -3.07887 -0.00075 0.00423 0.03992 0.04414 -3.03472 D33 -0.98069 -0.00075 0.00462 0.04027 0.04488 -0.93581 D34 -0.93320 -0.00078 0.00534 0.04851 0.05384 -0.87937 D35 -3.02879 -0.00081 0.00576 0.04863 0.05437 -2.97442 D36 1.15924 -0.00101 0.00474 0.04390 0.04864 1.20788 D37 1.14504 -0.00013 0.00476 0.05156 0.05633 1.20137 D38 -0.95055 -0.00016 0.00519 0.05168 0.05687 -0.89369 D39 -3.04570 -0.00036 0.00417 0.04694 0.05113 -2.99457 D40 -3.07561 0.00144 0.00610 0.06360 0.06970 -3.00591 D41 1.11199 0.00140 0.00652 0.06372 0.07024 1.18222 D42 -0.98316 0.00121 0.00550 0.05899 0.06450 -0.91866 D43 -3.12604 0.00040 0.00878 0.03872 0.04748 -3.07856 D44 1.07071 0.00025 0.00986 0.04013 0.05003 1.12074 D45 -1.00433 0.00058 0.01178 0.04548 0.05718 -0.94714 D46 1.07190 0.00018 0.00942 0.03990 0.04935 1.12124 D47 -1.01454 0.00003 0.01050 0.04132 0.05189 -0.96265 D48 -3.08957 0.00036 0.01242 0.04667 0.05905 -3.03053 D49 -0.99516 0.00002 0.00802 0.03118 0.03921 -0.95595 D50 -3.08159 -0.00013 0.00910 0.03259 0.04175 -3.03984 D51 1.12655 0.00020 0.01103 0.03794 0.04891 1.17547 D52 2.96835 -0.00052 -0.00981 -0.00386 -0.01364 2.95471 D53 0.88961 0.00000 -0.00444 0.01814 0.01379 0.90340 D54 -1.17725 -0.00303 -0.01094 -0.01861 -0.02979 -1.20705 D55 -1.10308 0.00226 -0.00572 0.01568 0.00999 -1.09309 D56 3.10137 0.00279 -0.00035 0.03769 0.03742 3.13879 D57 1.03451 -0.00024 -0.00685 0.00093 -0.00617 1.02834 D58 0.93360 0.00125 -0.00567 0.03116 0.02566 0.95925 D59 -1.14514 0.00177 -0.00029 0.05316 0.05309 -1.09206 D60 3.07118 -0.00126 -0.00679 0.01641 0.00950 3.08068 D61 0.85096 -0.00239 -0.02587 -0.18710 -0.21299 0.63797 D62 -1.36731 -0.00226 -0.02854 -0.19791 -0.22654 -1.59386 D63 2.80164 -0.00164 -0.03275 -0.21263 -0.24527 2.55637 Item Value Threshold Converged? Maximum Force 0.018203 0.002500 NO RMS Force 0.002546 0.001667 NO Maximum Displacement 0.684127 0.010000 NO RMS Displacement 0.147481 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586551 0.000000 3 N 4.975134 3.934740 0.000000 4 O 1.245417 2.379199 6.128318 0.000000 5 O 1.262172 2.400717 4.756083 2.289496 0.000000 6 C 2.545154 1.520522 2.602009 3.640807 2.671609 7 C 3.787378 2.533077 1.548009 4.832863 3.893977 8 O 3.335183 2.461214 3.078986 4.284757 3.455617 9 C 6.043203 4.958129 1.501016 7.148646 5.855821 10 C 4.880957 4.290682 1.506807 6.118252 4.287870 11 C 5.788064 4.655797 1.505789 6.891696 5.644328 12 H 2.183384 1.100195 4.080296 2.757789 2.994551 13 H 2.225295 1.098716 4.529269 2.589442 3.226893 14 H 2.357504 2.050038 2.862511 3.589793 1.959182 15 H 3.788551 2.699592 2.111892 4.785984 3.879333 16 H 4.388539 2.905397 2.119525 5.277438 4.730504 17 H 3.509764 2.471266 3.714433 4.237669 3.936374 18 H 6.345547 5.070667 2.118805 7.352897 6.365393 19 H 5.874147 4.952387 2.122224 6.959181 5.625689 20 H 6.944270 5.920975 2.125615 8.092511 6.639783 21 H 4.491029 4.100840 2.126196 5.710867 3.814301 22 H 5.949910 5.378489 2.119070 7.191232 5.284145 23 H 4.517294 4.083639 2.128000 5.747869 3.858516 24 H 6.658560 5.639367 2.122085 7.808475 6.363244 25 H 6.236451 4.912185 2.116190 7.247105 6.286425 26 H 5.307902 4.268856 2.104781 6.374882 5.184622 6 7 8 9 10 6 C 0.000000 7 C 1.528656 0.000000 8 O 1.435003 2.457531 0.000000 9 C 3.855838 2.475941 4.509538 0.000000 10 C 2.911416 2.507830 3.397442 2.450226 0.000000 11 C 3.257010 2.512646 3.048313 2.447599 2.453701 12 H 2.189786 2.580225 3.352964 4.800934 4.583611 13 H 2.163999 3.118175 2.538799 5.583685 5.066927 14 H 1.096799 2.196635 2.014614 4.115359 2.577687 15 H 2.145730 1.092921 3.382070 2.498051 2.826073 16 H 2.206144 1.096609 2.766466 2.753807 3.407971 17 H 1.961769 2.868214 0.971522 5.039359 4.268985 18 H 4.141897 2.633911 4.748620 1.091004 3.393282 19 H 4.031951 2.733181 4.960313 1.090928 2.629038 20 H 4.695394 3.429460 5.163348 1.091976 2.719742 21 H 2.980994 2.647080 3.838594 2.746221 1.090875 22 H 3.980586 3.441691 4.321791 2.591353 1.091850 23 H 2.653877 2.805660 2.798008 3.390593 1.087948 24 H 4.182756 3.452656 3.940126 2.699615 2.626209 25 H 3.707613 2.754194 3.508285 2.616550 3.392338 26 H 2.863501 2.659280 2.232112 3.377083 2.713169 11 12 13 14 15 11 C 0.000000 12 H 4.996320 0.000000 13 H 4.965501 1.757049 0.000000 14 H 3.687456 2.708583 2.903564 0.000000 15 H 3.391858 2.350224 3.477188 2.534099 0.000000 16 H 2.588294 2.848217 3.145893 3.123619 1.778570 17 H 3.552792 3.336713 2.123045 2.765726 3.776295 18 H 2.718787 4.799762 5.540889 4.642195 2.676735 19 H 3.392664 4.643790 5.725093 4.123603 2.311565 20 H 2.619721 5.846207 6.534029 4.855586 3.550934 21 H 3.395453 4.242799 5.036614 2.439772 2.554723 22 H 2.730894 5.639553 6.132592 3.644311 3.716051 23 H 2.617982 4.625760 4.775015 2.185301 3.348241 24 H 1.091747 5.983097 6.007435 4.424537 4.205150 25 H 1.092483 5.124947 5.065238 4.366147 3.598505 26 H 1.089548 4.829735 4.463531 3.299706 3.688088 16 17 18 19 20 16 H 0.000000 17 H 2.842808 0.000000 18 H 2.469016 5.084721 0.000000 19 H 3.215644 5.529370 1.786288 0.000000 20 H 3.691647 5.751121 1.789576 1.789789 0.000000 21 H 3.680619 4.686596 3.692383 2.473219 3.190828 22 H 4.218087 5.188991 3.624281 2.828059 2.402678 23 H 3.689422 3.748079 4.218509 3.662653 3.656981 24 H 3.618856 4.521534 3.137942 3.654343 2.409804 25 H 2.378666 3.748939 2.427574 3.645055 2.860974 26 H 2.787227 2.753974 3.656042 4.201588 3.644055 21 22 23 24 25 21 H 0.000000 22 H 1.792870 0.000000 23 H 1.780737 1.791843 0.000000 24 H 3.659763 2.447870 2.852732 0.000000 25 H 4.215818 3.674049 3.648526 1.790860 0.000000 26 H 3.647456 3.179921 2.426123 1.816506 1.786771 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889081 -0.344902 0.011726 2 6 0 -1.736555 0.399194 0.808689 3 7 0 2.083403 -0.196164 0.076814 4 8 0 -4.033661 -0.094045 0.433710 5 8 0 -2.480049 -1.089915 -0.921401 6 6 0 -0.451287 0.386350 -0.003656 7 6 0 0.777141 0.090143 0.856584 8 8 0 -0.281802 1.573224 -0.792224 9 6 0 3.048746 -0.884706 0.997180 10 6 0 1.803963 -1.090508 -1.103241 11 6 0 2.703295 1.085650 -0.413176 12 1 0 -1.625004 -0.111747 1.776639 13 1 0 -2.031654 1.431559 1.041747 14 1 0 -0.653666 -0.405934 -0.734612 15 1 0 0.590135 -0.818535 1.434346 16 1 0 1.027245 0.901565 1.550554 17 1 0 -0.624850 2.321353 -0.276011 18 1 0 3.170548 -0.275089 1.893741 19 1 0 2.645581 -1.862437 1.264806 20 1 0 4.007817 -0.999820 0.487922 21 1 0 1.231606 -1.954311 -0.762273 22 1 0 2.759929 -1.408374 -1.524221 23 1 0 1.226361 -0.537387 -1.840848 24 1 0 3.583141 0.838980 -1.010618 25 1 0 2.994072 1.675375 0.459287 26 1 0 1.941680 1.616516 -0.983473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2604564 0.5173609 0.5004654 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 677.3175901529 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.104929540 A.U. after 17 cycles Convg = 0.2957D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006741057 RMS 0.001572337 Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.36D-01 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00205 0.00230 0.00242 0.00249 0.00270 Eigenvalues --- 0.00383 0.00905 0.01375 0.03310 0.03740 Eigenvalues --- 0.04229 0.04488 0.04566 0.04676 0.04813 Eigenvalues --- 0.04900 0.05459 0.05798 0.05843 0.05853 Eigenvalues --- 0.05901 0.05944 0.06056 0.06595 0.08277 Eigenvalues --- 0.08897 0.09381 0.12406 0.12985 0.14466 Eigenvalues --- 0.14793 0.15842 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16014 0.16074 Eigenvalues --- 0.16565 0.17694 0.21822 0.23436 0.24164 Eigenvalues --- 0.25841 0.26731 0.28808 0.29237 0.31016 Eigenvalues --- 0.31220 0.31570 0.33516 0.34142 0.34183 Eigenvalues --- 0.34230 0.34371 0.34379 0.34382 0.34387 Eigenvalues --- 0.34397 0.34401 0.34445 0.34566 0.34663 Eigenvalues --- 0.34701 0.34951 0.39446 0.41581 0.51351 Eigenvalues --- 0.94352 1.013261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.19634 -0.19634 Cosine: 0.966 > 0.500 Length: 1.035 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.14515297 RMS(Int)= 0.01237378 Iteration 2 RMS(Cart)= 0.02049601 RMS(Int)= 0.00050445 Iteration 3 RMS(Cart)= 0.00020074 RMS(Int)= 0.00047943 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00047943 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99815 0.00555 0.01089 0.04255 0.05344 3.05158 R2 2.35350 -0.00674 -0.00144 -0.01320 -0.01464 2.33885 R3 2.38516 -0.00377 0.00100 -0.00282 -0.00182 2.38334 R4 2.87337 0.00408 -0.00012 0.01353 0.01341 2.88678 R5 2.07907 -0.00052 -0.00024 -0.00216 -0.00240 2.07667 R6 2.07627 0.00016 -0.00001 -0.00028 -0.00029 2.07598 R7 2.92531 0.00096 0.00399 0.01554 0.01953 2.94484 R8 2.83651 0.00004 0.00017 0.00119 0.00136 2.83787 R9 2.84745 0.00083 0.00139 0.00766 0.00905 2.85650 R10 2.84553 0.00083 0.00108 0.00592 0.00700 2.85253 R11 2.88874 -0.00513 -0.00301 -0.02739 -0.03040 2.85834 R12 2.71176 0.00238 0.00106 0.00896 0.01002 2.72179 R13 2.07265 0.00273 0.00115 0.01113 0.01228 2.08493 R14 2.06532 0.00035 -0.00045 -0.00030 -0.00075 2.06457 R15 2.07229 -0.00079 -0.00005 -0.00256 -0.00261 2.06968 R16 1.83591 -0.00065 -0.00019 -0.00177 -0.00196 1.83395 R17 2.06170 0.00022 -0.00019 0.00018 -0.00001 2.06169 R18 2.06156 0.00007 -0.00020 -0.00037 -0.00057 2.06098 R19 2.06354 0.00006 -0.00017 -0.00022 -0.00039 2.06314 R20 2.06145 -0.00009 -0.00021 -0.00085 -0.00105 2.06040 R21 2.06330 0.00017 -0.00010 0.00021 0.00011 2.06341 R22 2.05592 0.00009 -0.00038 -0.00085 -0.00122 2.05470 R23 2.06310 -0.00001 -0.00033 -0.00114 -0.00147 2.06163 R24 2.06449 -0.00035 0.00018 -0.00026 -0.00008 2.06441 R25 2.05895 0.00068 0.00025 0.00285 0.00310 2.06205 A1 1.98553 0.00087 -0.00103 0.00261 -0.00134 1.98419 A2 1.99631 0.00012 -0.00055 -0.00538 -0.00885 1.98746 A3 2.30127 -0.00102 0.00325 0.00101 0.00130 2.30256 A4 1.91953 0.00295 0.00062 0.00977 0.01034 1.92988 A5 1.87317 -0.00095 -0.00230 -0.01289 -0.01524 1.85794 A6 1.93063 -0.00193 -0.00045 -0.01131 -0.01203 1.91860 A7 1.96103 -0.00144 0.00190 -0.00375 -0.00178 1.95925 A8 1.92654 0.00084 0.00181 0.02164 0.02345 1.95000 A9 1.85144 0.00031 -0.00174 -0.00529 -0.00722 1.84422 A10 1.89512 0.00047 0.00001 0.00601 0.00612 1.90124 A11 1.92599 0.00107 -0.00001 0.00672 0.00651 1.93250 A12 1.93249 -0.00212 -0.00225 -0.03127 -0.03349 1.89900 A13 1.90414 -0.00090 0.00070 0.00445 0.00505 1.90919 A14 1.90208 0.00129 0.00161 0.01573 0.01736 1.91943 A15 1.90367 0.00020 0.00001 -0.00101 -0.00117 1.90250 A16 1.96087 0.00057 0.00010 0.00157 0.00171 1.96258 A17 1.96756 0.00372 0.00342 0.03364 0.03706 2.00462 A18 1.77847 0.00008 -0.00677 -0.01177 -0.01912 1.75934 A19 1.95475 -0.00439 -0.00068 -0.02816 -0.02889 1.92586 A20 1.96421 -0.00175 0.00235 -0.02900 -0.02674 1.93747 A21 1.82660 0.00230 0.00131 0.03711 0.03819 1.86479 A22 2.01582 -0.00504 -0.00268 -0.03426 -0.03721 1.97860 A23 1.83061 0.00205 -0.00251 0.01551 0.01340 1.84401 A24 1.83711 0.00137 -0.00357 -0.01927 -0.02321 1.81390 A25 1.89768 0.00163 0.00016 0.02030 0.02040 1.91808 A26 1.97798 0.00071 0.00498 0.00141 0.00514 1.98311 A27 1.89619 -0.00051 0.00357 0.01937 0.02274 1.91893 A28 1.87886 -0.00021 0.00178 0.00297 0.00475 1.88361 A29 1.89586 0.00047 -0.00166 -0.00076 -0.00242 1.89343 A30 1.90061 0.00029 -0.00161 -0.00205 -0.00367 1.89694 A31 1.90419 0.00042 -0.00156 -0.00104 -0.00262 1.90157 A32 1.91819 -0.00035 0.00135 0.00112 0.00246 1.92065 A33 1.92207 -0.00043 0.00173 0.00147 0.00319 1.92526 A34 1.92251 -0.00039 0.00168 0.00117 0.00284 1.92535 A35 1.89917 0.00090 -0.00134 0.00326 0.00191 1.90108 A36 1.88849 -0.00009 -0.00229 -0.00621 -0.00851 1.87998 A37 1.90462 0.00000 -0.00181 -0.00479 -0.00662 1.89800 A38 1.92769 -0.00021 0.00169 0.00422 0.00591 1.93360 A39 1.91339 -0.00050 0.00080 -0.00234 -0.00156 1.91184 A40 1.92991 -0.00007 0.00285 0.00569 0.00850 1.93841 A41 1.89390 0.00100 -0.00137 0.00278 0.00139 1.89528 A42 1.88516 0.00110 -0.00183 0.00396 0.00210 1.88726 A43 1.87268 0.00046 -0.00435 -0.01034 -0.01473 1.85795 A44 1.92249 -0.00081 0.00116 -0.00091 0.00023 1.92272 A45 1.96817 -0.00118 0.00424 -0.00064 0.00357 1.97174 A46 1.91883 -0.00041 0.00182 0.00512 0.00690 1.92573 D1 -2.84222 -0.00159 0.02772 -0.01514 0.01276 -2.82946 D2 1.30278 -0.00101 0.02646 -0.00832 0.01839 1.32117 D3 -0.70957 0.00017 0.03011 0.01116 0.04127 -0.66830 D4 0.31096 0.00050 0.00658 0.12081 0.12728 0.43824 D5 -1.82723 0.00108 0.00533 0.12763 0.13292 -1.69431 D6 2.44360 0.00226 0.00897 0.14710 0.15580 2.59940 D7 -2.40800 0.00007 0.03450 0.15900 0.19357 -2.21443 D8 1.64657 0.00247 0.03252 0.16798 0.20044 1.84701 D9 -0.30177 -0.00168 0.03319 0.11826 0.15167 -0.15011 D10 -0.32261 -0.00007 0.03325 0.14693 0.18017 -0.14244 D11 -2.55123 0.00234 0.03127 0.15591 0.18704 -2.36419 D12 1.78362 -0.00182 0.03195 0.10618 0.13827 1.92188 D13 1.74012 -0.00005 0.03346 0.15228 0.18566 1.92578 D14 -0.48850 0.00236 0.03148 0.16126 0.19253 -0.29597 D15 -2.43684 -0.00180 0.03216 0.11153 0.14376 -2.29309 D16 -2.82707 -0.00076 0.01788 -0.14470 -0.12651 -2.95357 D17 -0.73858 -0.00020 0.01466 -0.12826 -0.11354 -0.85212 D18 1.26058 0.00067 0.01606 -0.10812 -0.09242 1.16817 D19 -0.74087 -0.00093 0.01874 -0.13155 -0.11251 -0.85338 D20 1.34762 -0.00037 0.01552 -0.11512 -0.09954 1.24807 D21 -2.93641 0.00050 0.01692 -0.09497 -0.07842 -3.01482 D22 1.36855 -0.00137 0.01725 -0.14895 -0.13140 1.23715 D23 -2.82615 -0.00081 0.01403 -0.13252 -0.11844 -2.94458 D24 -0.82699 0.00006 0.01543 -0.11237 -0.09731 -0.92429 D25 -0.94675 0.00083 0.00985 0.03137 0.04119 -0.90556 D26 1.14199 0.00085 0.00955 0.03109 0.04060 1.18259 D27 -3.04228 0.00081 0.00968 0.03066 0.04030 -3.00198 D28 -3.04657 -0.00022 0.00944 0.01701 0.02649 -3.02007 D29 -0.95782 -0.00019 0.00914 0.01672 0.02591 -0.93191 D30 1.14109 -0.00023 0.00927 0.01629 0.02561 1.16669 D31 1.15972 -0.00069 0.00809 0.00640 0.01448 1.17420 D32 -3.03472 -0.00066 0.00779 0.00612 0.01389 -3.02083 D33 -0.93581 -0.00071 0.00792 0.00568 0.01359 -0.92222 D34 -0.87937 -0.00077 0.00950 0.00653 0.01596 -0.86341 D35 -2.97442 -0.00097 0.00959 0.00319 0.01272 -2.96169 D36 1.20788 -0.00083 0.00858 0.00280 0.01131 1.21919 D37 1.20137 -0.00010 0.00994 0.02070 0.03067 1.23204 D38 -0.89369 -0.00031 0.01003 0.01736 0.02744 -0.86624 D39 -2.99457 -0.00017 0.00902 0.01698 0.02603 -2.96854 D40 -3.00591 0.00106 0.01230 0.04175 0.05407 -2.95184 D41 1.18222 0.00085 0.01239 0.03841 0.05084 1.23306 D42 -0.91866 0.00099 0.01138 0.03803 0.04943 -0.86924 D43 -3.07856 0.00037 0.00838 0.07133 0.07957 -2.99899 D44 1.12074 0.00015 0.00883 0.06861 0.07731 1.19805 D45 -0.94714 -0.00021 0.01009 0.06605 0.07601 -0.87113 D46 1.12124 0.00026 0.00871 0.07306 0.08183 1.20307 D47 -0.96265 0.00004 0.00916 0.07034 0.07957 -0.88308 D48 -3.03053 -0.00031 0.01042 0.06778 0.07826 -2.95226 D49 -0.95595 0.00047 0.00692 0.05905 0.06603 -0.88992 D50 -3.03984 0.00025 0.00737 0.05634 0.06378 -2.97606 D51 1.17547 -0.00010 0.00863 0.05378 0.06247 1.23794 D52 2.95471 0.00025 -0.00241 0.18173 0.17934 3.13405 D53 0.90340 -0.00035 0.00243 0.16906 0.17173 1.07513 D54 -1.20705 -0.00132 -0.00526 0.12921 0.12386 -1.08319 D55 -1.09309 0.00213 0.00176 0.20538 0.20696 -0.88613 D56 3.13879 0.00153 0.00660 0.19271 0.19935 -2.94505 D57 1.02834 0.00056 -0.00109 0.15286 0.15148 1.17982 D58 0.95925 0.00090 0.00453 0.21405 0.21863 1.17788 D59 -1.09206 0.00030 0.00937 0.20138 0.21102 -0.88104 D60 3.08068 -0.00067 0.00168 0.16153 0.16315 -3.03936 D61 0.63797 -0.00192 -0.03758 -0.20067 -0.23887 0.39910 D62 -1.59386 -0.00211 -0.03997 -0.20721 -0.24732 -1.84118 D63 2.55637 0.00102 -0.04327 -0.17988 -0.22239 2.33397 Item Value Threshold Converged? Maximum Force 0.006741 0.002500 NO RMS Force 0.001572 0.001667 YES Maximum Displacement 0.610247 0.010000 NO RMS Displacement 0.150844 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.614828 0.000000 3 N 4.976513 3.929951 0.000000 4 O 1.237668 2.396926 6.125771 0.000000 5 O 1.261211 2.418020 4.739573 2.282214 0.000000 6 C 2.583614 1.527620 2.566308 3.664941 2.734060 7 C 3.730900 2.527064 1.558343 4.792506 3.757717 8 O 3.516249 2.501561 2.889738 4.443130 3.745704 9 C 6.070123 5.009260 1.501735 7.190547 5.797940 10 C 4.979264 4.371945 1.511596 6.207294 4.397148 11 C 5.689144 4.479045 1.509494 6.755436 5.635766 12 H 2.195557 1.098926 4.102859 2.770801 2.945648 13 H 2.241382 1.098563 4.545428 2.587701 3.268908 14 H 2.349211 2.045161 2.891438 3.562728 2.004839 15 H 3.703677 2.785430 2.130918 4.757630 3.575283 16 H 4.305154 2.845662 2.109414 5.204735 4.584267 17 H 3.608260 2.466750 3.633344 4.312979 4.133671 18 H 6.297911 5.055543 2.117653 7.320219 6.224936 19 H 5.968490 5.114398 2.119944 7.092901 5.558819 20 H 6.985945 5.950903 2.124182 8.137563 6.641804 21 H 4.632220 4.271532 2.131368 5.863874 3.878700 22 H 6.060423 5.450271 2.116987 7.290795 5.424839 23 H 4.618621 4.126420 2.126879 5.818765 4.062799 24 H 6.562609 5.467298 2.125761 7.670617 6.371554 25 H 6.144088 4.750041 2.120938 7.121152 6.258106 26 H 5.124064 3.962690 2.098164 6.132817 5.166898 6 7 8 9 10 6 C 0.000000 7 C 1.512567 0.000000 8 O 1.440307 2.424275 0.000000 9 C 3.849622 2.490431 4.335603 0.000000 10 C 2.932324 2.525963 3.237520 2.459124 0.000000 11 C 3.108897 2.494695 2.699668 2.466289 2.459593 12 H 2.193839 2.555652 3.337034 4.895298 4.742637 13 H 2.186989 3.208866 2.578388 5.673458 5.115802 14 H 1.103295 2.168338 2.052488 4.163990 2.675931 15 H 2.146235 1.092522 3.359939 2.575690 2.804433 16 H 2.194333 1.095229 2.794822 2.701293 3.415463 17 H 1.968919 2.948378 0.970485 4.989444 4.170852 18 H 4.099538 2.626493 4.580071 1.091001 3.398922 19 H 4.086894 2.764354 4.853591 1.090626 2.622994 20 H 4.672533 3.439807 4.929291 1.091769 2.739027 21 H 3.048617 2.659794 3.753019 2.772477 1.090318 22 H 3.989661 3.453508 4.122491 2.581980 1.091909 23 H 2.662873 2.823282 2.638762 3.392328 1.087302 24 H 4.023272 3.439913 3.524855 2.762325 2.602265 25 H 3.598158 2.769367 3.247702 2.605945 3.395748 26 H 2.626955 2.582529 1.794565 3.380041 2.738643 11 12 13 14 15 11 C 0.000000 12 H 4.815863 0.000000 13 H 4.773246 1.751131 0.000000 14 H 3.650079 2.755410 2.874459 0.000000 15 H 3.401626 2.513491 3.677385 2.442888 0.000000 16 H 2.582864 2.664336 3.241914 3.103601 1.791514 17 H 3.281853 3.290001 2.123315 2.748417 3.886223 18 H 2.744908 4.782853 5.601133 4.643552 2.754867 19 H 3.404694 4.895670 5.931451 4.202144 2.402986 20 H 2.633527 5.926951 6.570245 4.920029 3.622818 21 H 3.397972 4.527773 5.180252 2.548091 2.513935 22 H 2.754847 5.793461 6.159816 3.749692 3.702380 23 H 2.595191 4.733539 4.758089 2.287642 3.310528 24 H 1.090967 5.843880 5.789343 4.377693 4.228126 25 H 1.092438 4.915298 4.919533 4.347991 3.658939 26 H 1.091191 4.510048 4.113029 3.199650 3.616793 16 17 18 19 20 16 H 0.000000 17 H 3.020157 0.000000 18 H 2.386684 5.054297 0.000000 19 H 3.176563 5.552153 1.787575 0.000000 20 H 3.635047 5.622527 1.791396 1.791144 0.000000 21 H 3.674679 4.661131 3.704647 2.492148 3.237199 22 H 4.209505 5.045877 3.620862 2.790197 2.410037 23 H 3.720251 3.607689 4.217274 3.659664 3.659605 24 H 3.619520 4.167139 3.225190 3.697232 2.483051 25 H 2.403551 3.575392 2.434771 3.642186 2.815638 26 H 2.745742 2.352366 3.645616 4.196128 3.665692 21 22 23 24 25 21 H 0.000000 22 H 1.796132 0.000000 23 H 1.778777 1.796621 0.000000 24 H 3.649859 2.455178 2.766086 0.000000 25 H 4.222906 3.668805 3.640827 1.790330 0.000000 26 H 3.643076 3.248833 2.436779 1.819378 1.792393 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.916998 -0.318877 -0.012123 2 6 0 -1.749225 0.516823 0.726511 3 7 0 2.057563 -0.218871 0.084921 4 8 0 -4.058861 0.010331 0.333699 5 8 0 -2.492755 -1.273953 -0.718170 6 6 0 -0.432554 0.389609 -0.037569 7 6 0 0.705521 -0.071467 0.845637 8 8 0 -0.047229 1.562588 -0.779275 9 6 0 3.041988 -0.924069 0.973071 10 6 0 1.871447 -1.012940 -1.187768 11 6 0 2.571662 1.156656 -0.264651 12 1 0 -1.678290 0.116664 1.747529 13 1 0 -2.053988 1.566183 0.839672 14 1 0 -0.697124 -0.384292 -0.778068 15 1 0 0.484904 -1.062370 1.249423 16 1 0 0.936350 0.621608 1.661659 17 1 0 -0.492036 2.327496 -0.380647 18 1 0 3.071981 -0.408499 1.934097 19 1 0 2.711978 -1.954285 1.111683 20 1 0 4.025734 -0.901568 0.500104 21 1 0 1.323122 -1.926760 -0.957404 22 1 0 2.862687 -1.244895 -1.582617 23 1 0 1.300238 -0.414056 -1.892951 24 1 0 3.437071 1.048352 -0.920048 25 1 0 2.861505 1.656968 0.662226 26 1 0 1.742647 1.685409 -0.737782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2552001 0.5245229 0.4985333 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 678.8585521401 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.101270507 A.U. after 14 cycles Convg = 0.4759D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.038713382 RMS 0.006102362 Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.38D+00 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00197 0.00231 0.00249 0.00257 0.00307 Eigenvalues --- 0.00526 0.00837 0.01387 0.03697 0.03842 Eigenvalues --- 0.04334 0.04545 0.04715 0.04773 0.04839 Eigenvalues --- 0.05352 0.05804 0.05830 0.05886 0.05889 Eigenvalues --- 0.05951 0.06042 0.06200 0.06808 0.08023 Eigenvalues --- 0.08541 0.09526 0.12120 0.13129 0.14359 Eigenvalues --- 0.15113 0.15951 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16014 0.16071 Eigenvalues --- 0.16616 0.18520 0.21925 0.23346 0.25454 Eigenvalues --- 0.26643 0.27931 0.28813 0.30955 0.31207 Eigenvalues --- 0.31489 0.33331 0.34128 0.34180 0.34228 Eigenvalues --- 0.34366 0.34378 0.34379 0.34387 0.34396 Eigenvalues --- 0.34401 0.34427 0.34511 0.34578 0.34604 Eigenvalues --- 0.34944 0.39232 0.41522 0.51307 0.53088 Eigenvalues --- 0.94483 1.004311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.859 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.09036091 RMS(Int)= 0.00216705 Iteration 2 RMS(Cart)= 0.00396467 RMS(Int)= 0.00024661 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00024658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024658 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05158 -0.00504 0.00000 -0.00691 -0.00691 3.04467 R2 2.33885 0.00146 0.00000 -0.00058 -0.00058 2.33827 R3 2.38334 -0.00364 0.00000 -0.00263 -0.00263 2.38071 R4 2.88678 -0.00006 0.00000 0.00467 0.00467 2.89145 R5 2.07667 -0.00021 0.00000 -0.00042 -0.00042 2.07625 R6 2.07598 0.00058 0.00000 0.00078 0.00078 2.07676 R7 2.94484 0.00920 0.00000 0.00702 0.00702 2.95187 R8 2.83787 -0.00166 0.00000 -0.00209 -0.00209 2.83577 R9 2.85650 -0.00216 0.00000 -0.00217 -0.00217 2.85433 R10 2.85253 0.00328 0.00000 0.00267 0.00267 2.85520 R11 2.85834 0.01640 0.00000 0.01205 0.01205 2.87039 R12 2.72179 0.00040 0.00000 0.00250 0.00250 2.72429 R13 2.08493 -0.00067 0.00000 0.00206 0.00206 2.08698 R14 2.06457 0.00040 0.00000 0.00124 0.00124 2.06580 R15 2.06968 0.00000 0.00000 -0.00102 -0.00102 2.06866 R16 1.83395 0.00021 0.00000 -0.00067 -0.00067 1.83328 R17 2.06169 0.00007 0.00000 0.00055 0.00055 2.06224 R18 2.06098 0.00061 0.00000 0.00079 0.00079 2.06178 R19 2.06314 0.00015 0.00000 0.00037 0.00037 2.06352 R20 2.06040 0.00053 0.00000 0.00050 0.00050 2.06090 R21 2.06341 -0.00009 0.00000 0.00023 0.00023 2.06364 R22 2.05470 0.00072 0.00000 0.00102 0.00102 2.05572 R23 2.06163 0.00121 0.00000 0.00122 0.00122 2.06285 R24 2.06441 0.00014 0.00000 -0.00041 -0.00041 2.06400 R25 2.06205 -0.00474 0.00000 -0.00341 -0.00341 2.05864 A1 1.98419 0.00267 0.00000 0.00825 0.00711 1.99130 A2 1.98746 -0.00420 0.00000 -0.00763 -0.00877 1.97869 A3 2.30256 0.00256 0.00000 0.01047 0.00933 2.31190 A4 1.92988 -0.00041 0.00000 -0.00264 -0.00267 1.92721 A5 1.85794 -0.00017 0.00000 -0.00281 -0.00285 1.85509 A6 1.91860 0.00090 0.00000 0.00174 0.00174 1.92034 A7 1.95925 -0.00095 0.00000 -0.00789 -0.00791 1.95134 A8 1.95000 0.00005 0.00000 0.00729 0.00730 1.95730 A9 1.84422 0.00065 0.00000 0.00420 0.00422 1.84844 A10 1.90124 -0.00459 0.00000 -0.01357 -0.01344 1.88780 A11 1.93250 -0.00463 0.00000 -0.00071 -0.00103 1.93147 A12 1.89900 0.01305 0.00000 0.03072 0.03062 1.92962 A13 1.90919 0.00457 0.00000 -0.00470 -0.00474 1.90445 A14 1.91943 -0.00792 0.00000 -0.01780 -0.01767 1.90177 A15 1.90250 -0.00056 0.00000 0.00599 0.00575 1.90825 A16 1.96258 -0.01139 0.00000 -0.01766 -0.01777 1.94481 A17 2.00462 -0.01126 0.00000 -0.00935 -0.00922 1.99539 A18 1.75934 0.00750 0.00000 0.01210 0.01171 1.77106 A19 1.92586 0.02162 0.00000 0.02851 0.02859 1.95445 A20 1.93747 -0.00584 0.00000 -0.03181 -0.03190 1.90557 A21 1.86479 -0.00216 0.00000 0.01578 0.01602 1.88081 A22 1.97860 0.03871 0.00000 0.04647 0.04614 2.02474 A23 1.84401 -0.01404 0.00000 -0.02103 -0.02042 1.82359 A24 1.81390 -0.00959 0.00000 0.01190 0.01110 1.82500 A25 1.91808 -0.01444 0.00000 -0.03224 -0.03192 1.88617 A26 1.98311 -0.00601 0.00000 0.00376 0.00260 1.98572 A27 1.91893 0.00528 0.00000 -0.00874 -0.00882 1.91011 A28 1.88361 -0.00147 0.00000 -0.00513 -0.00513 1.87848 A29 1.89343 0.00088 0.00000 0.00400 0.00400 1.89743 A30 1.89694 0.00099 0.00000 0.00375 0.00374 1.90068 A31 1.90157 0.00037 0.00000 0.00253 0.00252 1.90410 A32 1.92065 -0.00075 0.00000 -0.00276 -0.00277 1.91788 A33 1.92526 -0.00078 0.00000 -0.00396 -0.00396 1.92130 A34 1.92535 -0.00064 0.00000 -0.00326 -0.00327 1.92209 A35 1.90108 0.00008 0.00000 0.00393 0.00393 1.90501 A36 1.87998 0.00137 0.00000 0.00344 0.00344 1.88342 A37 1.89800 0.00036 0.00000 0.00157 0.00157 1.89956 A38 1.93360 -0.00057 0.00000 -0.00172 -0.00174 1.93187 A39 1.91184 -0.00010 0.00000 -0.00205 -0.00205 1.90978 A40 1.93841 -0.00107 0.00000 -0.00484 -0.00484 1.93357 A41 1.89528 -0.00200 0.00000 -0.00167 -0.00167 1.89361 A42 1.88726 -0.00066 0.00000 0.00318 0.00314 1.89040 A43 1.85795 0.00581 0.00000 0.01584 0.01579 1.87374 A44 1.92272 -0.00033 0.00000 -0.00589 -0.00589 1.91683 A45 1.97174 -0.00187 0.00000 -0.01102 -0.01102 1.96072 A46 1.92573 -0.00075 0.00000 0.00084 0.00075 1.92648 D1 -2.82946 0.00256 0.00000 0.01947 0.01949 -2.80997 D2 1.32117 0.00407 0.00000 0.03239 0.03240 1.35358 D3 -0.66830 0.00296 0.00000 0.02812 0.02814 -0.64016 D4 0.43824 -0.00493 0.00000 -0.05888 -0.05889 0.37935 D5 -1.69431 -0.00342 0.00000 -0.04596 -0.04598 -1.74029 D6 2.59940 -0.00452 0.00000 -0.05022 -0.05024 2.54916 D7 -2.21443 0.00670 0.00000 0.02044 0.02051 -2.19392 D8 1.84701 -0.00364 0.00000 0.00436 0.00433 1.85134 D9 -0.15011 -0.00083 0.00000 -0.01753 -0.01761 -0.16772 D10 -0.14244 0.00559 0.00000 0.00997 0.01007 -0.13237 D11 -2.36419 -0.00476 0.00000 -0.00611 -0.00611 -2.37030 D12 1.92188 -0.00194 0.00000 -0.02800 -0.02805 1.89383 D13 1.92578 0.00581 0.00000 0.01497 0.01504 1.94082 D14 -0.29597 -0.00453 0.00000 -0.00111 -0.00113 -0.29711 D15 -2.29309 -0.00172 0.00000 -0.02300 -0.02308 -2.31616 D16 -2.95357 0.00660 0.00000 0.08748 0.08769 -2.86588 D17 -0.85212 0.00183 0.00000 0.06060 0.06054 -0.79158 D18 1.16817 -0.00216 0.00000 0.04733 0.04702 1.21519 D19 -0.85338 0.00645 0.00000 0.07256 0.07280 -0.78057 D20 1.24807 0.00169 0.00000 0.04568 0.04565 1.29372 D21 -3.01482 -0.00231 0.00000 0.03241 0.03213 -2.98269 D22 1.23715 0.01118 0.00000 0.09887 0.09920 1.33635 D23 -2.94458 0.00641 0.00000 0.07199 0.07205 -2.87254 D24 -0.92429 0.00242 0.00000 0.05872 0.05853 -0.86576 D25 -0.90556 -0.00499 0.00000 -0.01610 -0.01616 -0.92173 D26 1.18259 -0.00481 0.00000 -0.01493 -0.01499 1.16760 D27 -3.00198 -0.00478 0.00000 -0.01516 -0.01522 -3.01721 D28 -3.02007 0.00071 0.00000 -0.00395 -0.00392 -3.02399 D29 -0.93191 0.00089 0.00000 -0.00278 -0.00275 -0.93467 D30 1.16669 0.00092 0.00000 -0.00301 -0.00298 1.16371 D31 1.17420 0.00342 0.00000 0.00251 0.00255 1.17675 D32 -3.02083 0.00360 0.00000 0.00368 0.00372 -3.01711 D33 -0.92222 0.00363 0.00000 0.00345 0.00349 -0.91873 D34 -0.86341 0.00609 0.00000 0.01656 0.01650 -0.84691 D35 -2.96169 0.00593 0.00000 0.01438 0.01431 -2.94738 D36 1.21919 0.00622 0.00000 0.01729 0.01723 1.23642 D37 1.23204 0.00044 0.00000 -0.00371 -0.00370 1.22835 D38 -0.86624 0.00028 0.00000 -0.00589 -0.00588 -0.87212 D39 -2.96854 0.00057 0.00000 -0.00298 -0.00296 -2.97151 D40 -2.95184 -0.00681 0.00000 -0.02463 -0.02458 -2.97642 D41 1.23306 -0.00696 0.00000 -0.02681 -0.02677 1.20630 D42 -0.86924 -0.00668 0.00000 -0.02390 -0.02385 -0.89309 D43 -2.99899 -0.00266 0.00000 -0.02078 -0.02092 -3.01991 D44 1.19805 -0.00076 0.00000 -0.01460 -0.01472 1.18333 D45 -0.87113 -0.00264 0.00000 -0.02567 -0.02584 -0.89698 D46 1.20307 -0.00029 0.00000 -0.01233 -0.01228 1.19079 D47 -0.88308 0.00161 0.00000 -0.00615 -0.00607 -0.88915 D48 -2.95226 -0.00027 0.00000 -0.01722 -0.01720 -2.96946 D49 -0.88992 -0.00074 0.00000 0.00053 0.00063 -0.88929 D50 -2.97606 0.00116 0.00000 0.00671 0.00684 -2.96923 D51 1.23794 -0.00071 0.00000 -0.00436 -0.00429 1.23365 D52 3.13405 -0.00508 0.00000 -0.06079 -0.06080 3.07325 D53 1.07513 -0.00225 0.00000 -0.04197 -0.04160 1.03353 D54 -1.08319 0.00625 0.00000 -0.00852 -0.00830 -1.09149 D55 -0.88613 -0.01154 0.00000 -0.06400 -0.06414 -0.95027 D56 -2.94505 -0.00871 0.00000 -0.04517 -0.04494 -2.98998 D57 1.17982 -0.00020 0.00000 -0.01172 -0.01164 1.16818 D58 1.17788 -0.00415 0.00000 -0.04625 -0.04670 1.13119 D59 -0.88104 -0.00132 0.00000 -0.02742 -0.02749 -0.90853 D60 -3.03936 0.00718 0.00000 0.00603 0.00580 -3.03355 D61 0.39910 -0.00394 0.00000 -0.02674 -0.02669 0.37241 D62 -1.84118 0.00218 0.00000 -0.01964 -0.01944 -1.86062 D63 2.33397 -0.00182 0.00000 -0.00712 -0.00737 2.32660 Item Value Threshold Converged? Maximum Force 0.038713 0.002500 NO RMS Force 0.006102 0.001667 NO Maximum Displacement 0.354500 0.010000 NO RMS Displacement 0.090715 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.611170 0.000000 3 N 4.978867 3.952615 0.000000 4 O 1.237361 2.398873 6.135266 0.000000 5 O 1.259818 2.406938 4.711017 2.285380 0.000000 6 C 2.580189 1.530092 2.613072 3.663110 2.703272 7 C 3.711944 2.519250 1.562061 4.780878 3.730011 8 O 3.509864 2.497374 3.017036 4.429804 3.698010 9 C 5.986316 4.972203 1.500627 7.112085 5.691618 10 C 4.975905 4.382958 1.510447 6.205773 4.360463 11 C 5.824327 4.619051 1.510906 6.906767 5.714413 12 H 2.189980 1.098703 4.081723 2.784346 2.951771 13 H 2.239729 1.098975 4.600173 2.585456 3.251338 14 H 2.360889 2.057459 2.898418 3.573504 1.975886 15 H 3.627584 2.726842 2.118784 4.686722 3.519950 16 H 4.288797 2.839521 2.120941 5.197818 4.561203 17 H 3.581469 2.448298 3.767772 4.277478 4.068934 18 H 6.223495 5.027712 2.119828 7.252598 6.133595 19 H 5.808246 5.017459 2.122024 6.932019 5.389046 20 H 6.926815 5.939547 2.125200 8.084474 6.548008 21 H 4.543451 4.217503 2.133426 5.775299 3.766372 22 H 6.053170 5.465545 2.118624 7.286205 5.376757 23 H 4.702302 4.194173 2.127418 5.901634 4.108999 24 H 6.696184 5.604189 2.126247 7.822251 6.442758 25 H 6.270287 4.889462 2.124326 7.269237 6.328040 26 H 5.371750 4.194464 2.109905 6.397392 5.347121 6 7 8 9 10 6 C 0.000000 7 C 1.518945 0.000000 8 O 1.441630 2.454544 0.000000 9 C 3.861404 2.480585 4.456798 0.000000 10 C 2.956940 2.527211 3.321157 2.453150 0.000000 11 C 3.252418 2.525967 2.970948 2.451183 2.464841 12 H 2.190242 2.529041 3.331546 4.803108 4.721845 13 H 2.194682 3.212917 2.578225 5.682394 5.149465 14 H 1.104384 2.151551 2.066250 4.117641 2.671561 15 H 2.128916 1.093177 3.370842 2.517390 2.812319 16 H 2.201390 1.094688 2.826742 2.723464 3.419887 17 H 1.966363 2.981862 0.970131 5.124703 4.253746 18 H 4.122007 2.623268 4.710474 1.091289 3.396461 19 H 4.055347 2.747065 4.921433 1.091047 2.620758 20 H 4.706929 3.435872 5.093120 1.091967 2.733101 21 H 3.016239 2.656454 3.762067 2.767416 1.090581 22 H 4.025371 3.456082 4.245708 2.580678 1.092029 23 H 2.719225 2.833872 2.717508 3.388970 1.087841 24 H 4.163568 3.464727 3.812537 2.737558 2.607854 25 H 3.737493 2.800158 3.514965 2.592010 3.400078 26 H 2.837856 2.647285 2.129029 3.376654 2.754796 11 12 13 14 15 11 C 0.000000 12 H 4.888733 0.000000 13 H 4.964417 1.754079 0.000000 14 H 3.761869 2.751251 2.895692 0.000000 15 H 3.406875 2.431125 3.629655 2.401496 0.000000 16 H 2.605434 2.638210 3.248981 3.092905 1.786053 17 H 3.583184 3.278257 2.107699 2.754914 3.886482 18 H 2.731276 4.695056 5.621509 4.610269 2.693709 19 H 3.396103 4.751533 5.874805 4.105345 2.337273 20 H 2.614236 5.851667 6.613913 4.894728 3.569973 21 H 3.406029 4.462858 5.141649 2.465177 2.528654 22 H 2.749975 5.765032 6.209898 3.749018 3.697481 23 H 2.613538 4.771933 4.836710 2.354863 3.342002 24 H 1.091614 5.904905 5.987615 4.488665 4.221284 25 H 1.092222 4.984976 5.121669 4.448101 3.650851 26 H 1.089387 4.675550 4.386317 3.395938 3.675297 16 17 18 19 20 16 H 0.000000 17 H 3.066100 0.000000 18 H 2.419500 5.207195 0.000000 19 H 3.194408 5.622323 1.786422 0.000000 20 H 3.660171 5.808251 1.789319 1.789611 0.000000 21 H 3.680569 4.663856 3.704168 2.489130 3.229692 22 H 4.220867 5.174998 3.620286 2.793799 2.406913 23 H 3.720869 3.686070 4.218583 3.658485 3.657095 24 H 3.641681 4.490816 3.200994 3.677278 2.449017 25 H 2.435882 3.900751 2.419192 3.632067 2.798417 26 H 2.779352 2.706323 3.645011 4.204738 3.649591 21 22 23 24 25 21 H 0.000000 22 H 1.795371 0.000000 23 H 1.778140 1.794174 0.000000 24 H 3.652889 2.447114 2.791647 0.000000 25 H 4.229427 3.665599 3.657390 1.786994 0.000000 26 H 3.671727 3.244035 2.464679 1.811754 1.791203 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908436 -0.357119 0.000064 2 6 0 1.761606 0.491579 -0.748510 3 7 0 -2.067954 -0.220360 -0.077108 4 8 0 4.059190 -0.077169 -0.358345 5 8 0 2.452158 -1.217326 0.799436 6 6 0 0.456186 0.443835 0.048222 7 6 0 -0.700190 -0.039873 -0.809692 8 8 0 0.138698 1.667092 0.741864 9 6 0 -2.960892 -1.051019 -0.951493 10 6 0 -1.875633 -0.925103 1.244936 11 6 0 -2.723147 1.120071 0.161227 12 1 0 1.647921 0.043740 -1.745337 13 1 0 2.105810 1.521340 -0.918398 14 1 0 0.690219 -0.323106 0.807625 15 1 0 -0.453817 -1.038909 -1.178827 16 1 0 -0.925934 0.616048 -1.656539 17 1 0 0.625917 2.385475 0.308623 18 1 0 -2.998788 -0.598352 -1.943747 19 1 0 -2.550361 -2.059618 -1.019129 20 1 0 -3.961199 -1.081002 -0.514595 21 1 0 -1.255860 -1.809353 1.092128 22 1 0 -2.861194 -1.205350 1.622637 23 1 0 -1.376155 -0.248031 1.934497 24 1 0 -3.608869 0.967332 0.780734 25 1 0 -3.014594 1.536325 -0.805593 26 1 0 -1.985985 1.760975 0.643512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2001474 0.5217933 0.4951315 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 675.6573077995 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.106268399 A.U. after 17 cycles Convg = 0.3165D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006905800 RMS 0.001155021 Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.77D-01 RLast= 2.89D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00198 0.00231 0.00249 0.00257 0.00308 Eigenvalues --- 0.00510 0.00837 0.01384 0.03579 0.03738 Eigenvalues --- 0.04349 0.04572 0.04752 0.04854 0.04907 Eigenvalues --- 0.05366 0.05766 0.05798 0.05844 0.05862 Eigenvalues --- 0.05922 0.05995 0.06129 0.06651 0.08025 Eigenvalues --- 0.08908 0.09508 0.12435 0.13085 0.14454 Eigenvalues --- 0.14908 0.15880 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16014 0.16071 Eigenvalues --- 0.16591 0.18319 0.21936 0.23338 0.25618 Eigenvalues --- 0.26645 0.27631 0.28776 0.30974 0.31210 Eigenvalues --- 0.31503 0.33262 0.34128 0.34179 0.34228 Eigenvalues --- 0.34367 0.34379 0.34380 0.34387 0.34397 Eigenvalues --- 0.34401 0.34428 0.34534 0.34573 0.34602 Eigenvalues --- 0.34936 0.39169 0.41531 0.51312 0.61247 Eigenvalues --- 0.94358 1.004681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.800 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.99388 0.00612 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.12316718 RMS(Int)= 0.00403263 Iteration 2 RMS(Cart)= 0.00704025 RMS(Int)= 0.00006639 Iteration 3 RMS(Cart)= 0.00002006 RMS(Int)= 0.00006568 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006568 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04467 -0.00152 0.00004 -0.00300 -0.00296 3.04171 R2 2.33827 0.00131 0.00000 -0.00206 -0.00206 2.33622 R3 2.38071 -0.00109 0.00002 -0.00271 -0.00269 2.37802 R4 2.89145 -0.00113 -0.00003 -0.00366 -0.00368 2.88777 R5 2.07625 0.00045 0.00000 0.00086 0.00087 2.07711 R6 2.07676 -0.00016 -0.00000 -0.00134 -0.00134 2.07542 R7 2.95187 -0.00557 -0.00004 -0.01521 -0.01525 2.93661 R8 2.83577 -0.00025 0.00001 0.00005 0.00006 2.83583 R9 2.85433 -0.00220 0.00001 -0.00446 -0.00444 2.84989 R10 2.85520 -0.00221 -0.00002 -0.00608 -0.00609 2.84911 R11 2.87039 -0.00008 -0.00007 -0.00346 -0.00353 2.86686 R12 2.72429 -0.00175 -0.00002 -0.00228 -0.00230 2.72199 R13 2.08698 -0.00171 -0.00001 -0.00311 -0.00313 2.08386 R14 2.06580 0.00012 -0.00001 0.00031 0.00030 2.06610 R15 2.06866 0.00047 0.00001 0.00079 0.00079 2.06945 R16 1.83328 -0.00048 0.00000 -0.00126 -0.00126 1.83203 R17 2.06224 -0.00006 -0.00000 0.00001 0.00001 2.06224 R18 2.06178 0.00012 -0.00000 0.00032 0.00032 2.06210 R19 2.06352 0.00021 -0.00000 0.00072 0.00071 2.06423 R20 2.06090 0.00021 -0.00000 0.00053 0.00053 2.06143 R21 2.06364 -0.00002 -0.00000 0.00001 0.00000 2.06364 R22 2.05572 0.00087 -0.00001 0.00236 0.00235 2.05807 R23 2.06285 0.00034 -0.00001 0.00057 0.00056 2.06341 R24 2.06400 -0.00019 0.00000 -0.00018 -0.00018 2.06382 R25 2.05864 0.00031 0.00002 0.00162 0.00164 2.06029 A1 1.99130 -0.00021 -0.00004 0.00589 0.00566 1.99697 A2 1.97869 0.00153 0.00005 0.00132 0.00119 1.97989 A3 2.31190 -0.00129 -0.00006 -0.00548 -0.00572 2.30618 A4 1.92721 0.00177 0.00002 -0.00006 -0.00004 1.92717 A5 1.85509 -0.00095 0.00002 -0.00353 -0.00352 1.85157 A6 1.92034 0.00052 -0.00001 0.00585 0.00584 1.92618 A7 1.95134 -0.00029 0.00005 -0.00140 -0.00136 1.94999 A8 1.95730 -0.00166 -0.00004 -0.00467 -0.00471 1.95258 A9 1.84844 0.00059 -0.00003 0.00414 0.00411 1.85255 A10 1.88780 0.00076 0.00008 0.01091 0.01111 1.89891 A11 1.93147 -0.00122 0.00001 -0.01457 -0.01471 1.91676 A12 1.92962 -0.00031 -0.00019 -0.01539 -0.01573 1.91389 A13 1.90445 0.00039 0.00003 0.00923 0.00929 1.91374 A14 1.90177 0.00011 0.00011 0.01267 0.01282 1.91458 A15 1.90825 0.00031 -0.00004 -0.00198 -0.00231 1.90594 A16 1.94481 -0.00184 0.00011 -0.00725 -0.00715 1.93766 A17 1.99539 0.00201 0.00006 0.00718 0.00702 2.00242 A18 1.77106 0.00130 -0.00007 0.01737 0.01721 1.78826 A19 1.95445 -0.00120 -0.00017 -0.01742 -0.01760 1.93685 A20 1.90557 0.00001 0.00020 -0.00784 -0.00757 1.89800 A21 1.88081 -0.00002 -0.00010 0.01155 0.01124 1.89205 A22 2.02474 -0.00691 -0.00028 -0.03772 -0.03801 1.98673 A23 1.82359 0.00225 0.00012 0.01288 0.01283 1.83642 A24 1.82500 0.00289 -0.00007 0.01414 0.01402 1.83902 A25 1.88617 0.00108 0.00020 0.00082 0.00104 1.88721 A26 1.98572 0.00189 -0.00002 0.00762 0.00767 1.99339 A27 1.91011 -0.00107 0.00005 0.00421 0.00410 1.91421 A28 1.87848 -0.00121 0.00003 -0.00887 -0.00884 1.86964 A29 1.89743 0.00035 -0.00002 0.00409 0.00406 1.90149 A30 1.90068 0.00043 -0.00002 0.00428 0.00425 1.90493 A31 1.90410 0.00028 -0.00002 0.00327 0.00325 1.90735 A32 1.91788 -0.00034 0.00002 -0.00322 -0.00322 1.91466 A33 1.92130 -0.00034 0.00002 -0.00410 -0.00408 1.91722 A34 1.92209 -0.00035 0.00002 -0.00407 -0.00406 1.91803 A35 1.90501 -0.00064 -0.00002 -0.00168 -0.00171 1.90329 A36 1.88342 0.00113 -0.00002 0.00868 0.00865 1.89207 A37 1.89956 -0.00046 -0.00001 -0.00213 -0.00215 1.89742 A38 1.93187 -0.00007 0.00001 0.00021 0.00021 1.93208 A39 1.90978 0.00030 0.00001 -0.00256 -0.00256 1.90723 A40 1.93357 -0.00026 0.00003 -0.00242 -0.00239 1.93118 A41 1.89361 0.00012 0.00001 0.00419 0.00420 1.89781 A42 1.89040 -0.00009 -0.00002 0.00243 0.00240 1.89280 A43 1.87374 0.00002 -0.00010 -0.00143 -0.00152 1.87222 A44 1.91683 0.00017 0.00004 0.00117 0.00119 1.91802 A45 1.96072 -0.00032 0.00007 -0.00812 -0.00805 1.95267 A46 1.92648 0.00011 -0.00000 0.00211 0.00210 1.92859 D1 -2.80997 0.00038 -0.00012 0.01164 0.01152 -2.79845 D2 1.35358 0.00030 -0.00020 0.01554 0.01534 1.36891 D3 -0.64016 -0.00014 -0.00017 0.00974 0.00957 -0.63058 D4 0.37935 -0.00012 0.00036 -0.01993 -0.01957 0.35978 D5 -1.74029 -0.00020 0.00028 -0.01603 -0.01575 -1.75604 D6 2.54916 -0.00064 0.00031 -0.02182 -0.02151 2.52765 D7 -2.19392 0.00015 -0.00013 0.06305 0.06291 -2.13101 D8 1.85134 0.00173 -0.00003 0.08756 0.08760 1.93894 D9 -0.16772 0.00008 0.00011 0.06030 0.06035 -0.10737 D10 -0.13237 -0.00007 -0.00006 0.05771 0.05763 -0.07474 D11 -2.37030 0.00151 0.00004 0.08221 0.08232 -2.28798 D12 1.89383 -0.00013 0.00017 0.05495 0.05507 1.94890 D13 1.94082 -0.00064 -0.00009 0.05885 0.05875 1.99957 D14 -0.29711 0.00094 0.00001 0.08336 0.08344 -0.21367 D15 -2.31616 -0.00070 0.00014 0.05610 0.05618 -2.25998 D16 -2.86588 0.00072 -0.00054 0.05337 0.05284 -2.81304 D17 -0.79158 -0.00025 -0.00037 0.04214 0.04168 -0.74990 D18 1.21519 0.00065 -0.00029 0.05779 0.05758 1.27277 D19 -0.78057 0.00095 -0.00045 0.06279 0.06226 -0.71831 D20 1.29372 -0.00003 -0.00028 0.05155 0.05110 1.34483 D21 -2.98269 0.00087 -0.00020 0.06721 0.06700 -2.91569 D22 1.33635 0.00031 -0.00061 0.04026 0.03975 1.37611 D23 -2.87254 -0.00067 -0.00044 0.02903 0.02860 -2.84394 D24 -0.86576 0.00023 -0.00036 0.04469 0.04449 -0.82127 D25 -0.92173 -0.00045 0.00010 -0.03617 -0.03608 -0.95781 D26 1.16760 -0.00040 0.00009 -0.03515 -0.03507 1.13253 D27 -3.01721 -0.00041 0.00009 -0.03557 -0.03549 -3.05270 D28 -3.02399 0.00036 0.00002 -0.03043 -0.03042 -3.05441 D29 -0.93467 0.00040 0.00002 -0.02942 -0.02941 -0.96407 D30 1.16371 0.00039 0.00002 -0.02984 -0.02983 1.13388 D31 1.17675 -0.00031 -0.00002 -0.04095 -0.04095 1.13580 D32 -3.01711 -0.00027 -0.00002 -0.03994 -0.03994 -3.05705 D33 -0.91873 -0.00028 -0.00002 -0.04036 -0.04036 -0.95909 D34 -0.84691 -0.00048 -0.00010 -0.06812 -0.06821 -0.91512 D35 -2.94738 -0.00069 -0.00009 -0.07253 -0.07261 -3.01999 D36 1.23642 -0.00077 -0.00011 -0.07346 -0.07355 1.16287 D37 1.22835 -0.00005 0.00002 -0.05779 -0.05778 1.17057 D38 -0.87212 -0.00026 0.00004 -0.06220 -0.06218 -0.93430 D39 -2.97151 -0.00034 0.00002 -0.06313 -0.06312 -3.03463 D40 -2.97642 0.00050 0.00015 -0.03810 -0.03795 -3.01437 D41 1.20630 0.00029 0.00016 -0.04251 -0.04235 1.16395 D42 -0.89309 0.00021 0.00015 -0.04344 -0.04329 -0.93638 D43 -3.01991 0.00077 0.00013 -0.04900 -0.04889 -3.06880 D44 1.18333 0.00055 0.00009 -0.05415 -0.05409 1.12924 D45 -0.89698 0.00046 0.00016 -0.05717 -0.05704 -0.95402 D46 1.19079 -0.00004 0.00008 -0.06096 -0.06085 1.12994 D47 -0.88915 -0.00027 0.00004 -0.06611 -0.06605 -0.95520 D48 -2.96946 -0.00035 0.00011 -0.06913 -0.06900 -3.03846 D49 -0.88929 -0.00077 -0.00000 -0.07850 -0.07850 -0.96779 D50 -2.96923 -0.00099 -0.00004 -0.08366 -0.08370 -3.05293 D51 1.23365 -0.00107 0.00003 -0.08668 -0.08665 1.14699 D52 3.07325 -0.00065 0.00037 -0.17460 -0.17425 2.89899 D53 1.03353 -0.00004 0.00025 -0.16843 -0.16828 0.86525 D54 -1.09149 -0.00070 0.00005 -0.17939 -0.17939 -1.27088 D55 -0.95027 -0.00047 0.00039 -0.18556 -0.18509 -1.13536 D56 -2.98998 0.00013 0.00028 -0.17939 -0.17912 3.11408 D57 1.16818 -0.00052 0.00007 -0.19035 -0.19023 0.97795 D58 1.13119 -0.00124 0.00029 -0.18720 -0.18686 0.94433 D59 -0.90853 -0.00063 0.00017 -0.18103 -0.18088 -1.08941 D60 -3.03355 -0.00129 -0.00004 -0.19199 -0.19199 3.05764 D61 0.37241 -0.00206 0.00016 -0.08718 -0.08707 0.28534 D62 -1.86062 -0.00015 0.00012 -0.06779 -0.06770 -1.92831 D63 2.32660 0.00057 0.00005 -0.05511 -0.05499 2.27161 Item Value Threshold Converged? Maximum Force 0.006906 0.002500 NO RMS Force 0.001155 0.001667 YES Maximum Displacement 0.453120 0.010000 NO RMS Displacement 0.124637 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.609605 0.000000 3 N 4.837990 3.904456 0.000000 4 O 1.236273 2.400916 6.016550 0.000000 5 O 1.258395 2.405365 4.502350 2.280198 0.000000 6 C 2.577268 1.528142 2.573226 3.660207 2.697365 7 C 3.672638 2.509948 1.553989 4.753026 3.675280 8 O 3.557536 2.500340 3.048799 4.472266 3.750813 9 C 5.829940 4.928839 1.500658 6.977111 5.461932 10 C 4.681184 4.216281 1.508096 5.916149 3.991537 11 C 5.748790 4.631383 1.507681 6.871366 5.543741 12 H 2.186202 1.099161 4.031016 2.790626 2.954407 13 H 2.242141 1.098266 4.614733 2.592113 3.247782 14 H 2.371263 2.068427 2.759964 3.576178 1.987994 15 H 3.531598 2.641620 2.121859 4.580726 3.461702 16 H 4.341986 2.917598 2.125121 5.279966 4.577610 17 H 3.600246 2.431221 3.853717 4.292087 4.089777 18 H 6.179732 5.074923 2.122825 7.243619 6.015346 19 H 5.581908 4.906008 2.125271 6.706708 5.119275 20 H 6.734347 5.889664 2.127876 7.916680 6.254789 21 H 4.218830 4.032882 2.130325 5.441121 3.383285 22 H 5.739840 5.305879 2.122966 6.975209 4.969686 23 H 4.361181 3.969100 2.124711 5.563102 3.702844 24 H 6.597468 5.608286 2.126729 7.760588 6.238939 25 H 6.221479 4.912194 2.123211 7.270018 6.188170 26 H 5.340192 4.244597 2.106600 6.409418 5.213615 6 7 8 9 10 6 C 0.000000 7 C 1.517075 0.000000 8 O 1.440416 2.437343 0.000000 9 C 3.834221 2.483922 4.480759 0.000000 10 C 2.854385 2.505728 3.359084 2.459334 0.000000 11 C 3.214087 2.502861 2.984374 2.459729 2.458276 12 H 2.187898 2.512061 3.309049 4.757105 4.562526 13 H 2.189067 3.225226 2.568161 5.707423 5.037015 14 H 1.102729 2.143100 2.072172 4.006936 2.432355 15 H 2.128172 1.093336 3.363483 2.518227 2.826470 16 H 2.205337 1.095107 2.732154 2.769632 3.405419 17 H 1.958810 2.988535 0.969467 5.205970 4.295951 18 H 4.141769 2.651802 4.728098 1.091293 3.403366 19 H 4.011905 2.739705 4.940007 1.091215 2.646972 20 H 4.669479 3.439279 5.133821 1.092345 2.729609 21 H 2.952788 2.660782 3.834503 2.745184 1.090861 22 H 3.919283 3.447015 4.261022 2.624536 1.092031 23 H 2.554661 2.773182 2.733599 3.397051 1.089084 24 H 4.135800 3.449546 3.870489 2.721789 2.640182 25 H 3.682118 2.750420 3.450096 2.635225 3.400034 26 H 2.814991 2.646677 2.160110 3.386527 2.703588 11 12 13 14 15 11 C 0.000000 12 H 4.903460 0.000000 13 H 5.060663 1.756594 0.000000 14 H 3.598083 2.781262 2.885415 0.000000 15 H 3.392182 2.305813 3.550475 2.461075 0.000000 16 H 2.572375 2.739731 3.346208 3.090592 1.789112 17 H 3.722472 3.239569 2.078803 2.739531 3.852555 18 H 2.725802 4.748604 5.735753 4.563737 2.710579 19 H 3.405124 4.623521 5.815996 4.014582 2.328725 20 H 2.647989 5.803638 6.649711 4.736765 3.569370 21 H 3.401860 4.272397 4.999619 2.317716 2.565163 22 H 2.729498 5.624888 6.107656 3.494008 3.737345 23 H 2.624642 4.562756 4.659776 2.021933 3.312691 24 H 1.091910 5.905252 6.081686 4.322016 4.216651 25 H 1.092126 5.016988 5.229108 4.296983 3.607244 26 H 1.090258 4.731596 4.522262 3.228240 3.678792 16 17 18 19 20 16 H 0.000000 17 H 3.035343 0.000000 18 H 2.498400 5.303632 0.000000 19 H 3.228073 5.657097 1.784542 0.000000 20 H 3.710808 5.924552 1.787075 1.787519 0.000000 21 H 3.693183 4.700931 3.699196 2.479439 3.180519 22 H 4.223613 5.216615 3.652043 2.881027 2.436160 23 H 3.656279 3.693897 4.222515 3.671318 3.678593 24 H 3.608957 4.663581 3.148227 3.682544 2.451401 25 H 2.369077 3.979500 2.442465 3.660501 2.896115 26 H 2.770313 2.894717 3.668033 4.209121 3.666834 21 22 23 24 25 21 H 0.000000 22 H 1.795735 0.000000 23 H 1.777773 1.793715 0.000000 24 H 3.671894 2.454497 2.878205 0.000000 25 H 4.226356 3.681555 3.651667 1.787904 0.000000 26 H 3.645792 3.154512 2.413311 1.807819 1.793147 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821736 -0.402508 -0.001807 2 6 0 -1.751722 0.547910 0.734810 3 7 0 2.013207 -0.249304 0.075618 4 8 0 -3.998554 -0.181580 0.305867 5 8 0 -2.294690 -1.246765 -0.771878 6 6 0 -0.428935 0.554571 -0.030309 7 6 0 0.714378 0.096666 0.855509 8 8 0 -0.112726 1.802578 -0.676289 9 6 0 2.887735 -1.102511 0.946947 10 6 0 1.667633 -0.999927 -1.185927 11 6 0 2.740861 1.020542 -0.286478 12 1 0 -1.632671 0.143079 1.749745 13 1 0 -2.159545 1.560444 0.855819 14 1 0 -0.600746 -0.206919 -0.809171 15 1 0 0.415168 -0.835349 1.342546 16 1 0 1.016556 0.827868 1.612669 17 1 0 -0.683450 2.480295 -0.282792 18 1 0 3.057501 -0.585632 1.892957 19 1 0 2.388009 -2.054665 1.132488 20 1 0 3.841043 -1.275160 0.442354 21 1 0 1.030793 -1.848486 -0.932233 22 1 0 2.595829 -1.339215 -1.650543 23 1 0 1.126236 -0.330966 -1.853373 24 1 0 3.609625 0.765162 -0.896639 25 1 0 3.064658 1.508256 0.635492 26 1 0 2.037018 1.654109 -0.826719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1127432 0.5493715 0.5113091 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.8430589202 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.106875045 A.U. after 17 cycles Convg = 0.3157D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009004838 RMS 0.001432226 Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.56D-01 RLast= 6.85D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00179 0.00227 0.00234 0.00252 0.00293 Eigenvalues --- 0.00698 0.00838 0.01374 0.03837 0.04003 Eigenvalues --- 0.04369 0.04629 0.04732 0.04879 0.05166 Eigenvalues --- 0.05399 0.05760 0.05792 0.05804 0.05857 Eigenvalues --- 0.05920 0.06077 0.06132 0.06958 0.07986 Eigenvalues --- 0.08529 0.09439 0.12209 0.13014 0.14633 Eigenvalues --- 0.15332 0.15801 0.15995 0.16000 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16052 0.16318 Eigenvalues --- 0.16588 0.19809 0.22731 0.23710 0.25162 Eigenvalues --- 0.26599 0.27465 0.28807 0.31010 0.31242 Eigenvalues --- 0.31543 0.33369 0.34129 0.34199 0.34227 Eigenvalues --- 0.34371 0.34379 0.34381 0.34386 0.34394 Eigenvalues --- 0.34401 0.34432 0.34526 0.34570 0.34783 Eigenvalues --- 0.34969 0.39214 0.41483 0.51329 0.65976 Eigenvalues --- 0.94393 1.006941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.49855 0.28704 0.02182 0.19259 Cosine: 0.902 > 0.710 Length: 0.934 GDIIS step was calculated using 4 of the last 9 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.13908450 RMS(Int)= 0.00857458 Iteration 2 RMS(Cart)= 0.01285332 RMS(Int)= 0.00008841 Iteration 3 RMS(Cart)= 0.00009588 RMS(Int)= 0.00006301 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006301 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04171 -0.00128 -0.00722 0.01653 0.00931 3.05102 R2 2.33622 0.00258 0.00392 -0.00747 -0.00355 2.33266 R3 2.37802 0.00322 0.00223 -0.00188 0.00035 2.37838 R4 2.88777 0.00063 -0.00171 0.00304 0.00133 2.88910 R5 2.07711 -0.00004 0.00012 -0.00044 -0.00032 2.07679 R6 2.07542 -0.00003 0.00055 -0.00167 -0.00112 2.07431 R7 2.93661 0.00344 0.00235 0.00167 0.00401 2.94063 R8 2.83583 -0.00192 0.00016 -0.00263 -0.00247 2.83336 R9 2.84989 0.00052 0.00094 0.00055 0.00149 2.85138 R10 2.84911 -0.00028 0.00112 -0.00286 -0.00174 2.84737 R11 2.86686 0.00285 0.00497 -0.00798 -0.00301 2.86384 R12 2.72199 -0.00043 -0.00130 0.00264 0.00134 2.72333 R13 2.08386 -0.00361 -0.00122 -0.00230 -0.00352 2.08034 R14 2.06610 -0.00025 -0.00027 -0.00025 -0.00051 2.06559 R15 2.06945 -0.00060 0.00032 -0.00145 -0.00113 2.06833 R16 1.83203 -0.00050 0.00113 -0.00281 -0.00168 1.83035 R17 2.06224 0.00015 -0.00012 0.00037 0.00025 2.06249 R18 2.06210 -0.00007 -0.00022 0.00013 -0.00008 2.06202 R19 2.06423 0.00003 -0.00036 0.00073 0.00037 2.06461 R20 2.06143 0.00022 -0.00017 0.00051 0.00034 2.06177 R21 2.06364 0.00017 -0.00007 0.00033 0.00026 2.06390 R22 2.05807 -0.00148 -0.00114 -0.00012 -0.00126 2.05681 R23 2.06341 0.00035 -0.00025 0.00050 0.00025 2.06366 R24 2.06382 -0.00045 0.00019 -0.00063 -0.00043 2.06338 R25 2.06029 -0.00041 -0.00068 0.00177 0.00109 2.06138 A1 1.99697 -0.00042 -0.00405 0.00781 0.00386 2.00082 A2 1.97989 0.00050 0.00294 -0.00720 -0.00416 1.97572 A3 2.30618 -0.00013 0.00061 -0.00058 0.00012 2.30630 A4 1.92717 -0.00104 -0.00138 -0.00445 -0.00580 1.92137 A5 1.85157 -0.00004 0.00523 -0.01146 -0.00622 1.84535 A6 1.92618 0.00089 -0.00097 0.00462 0.00373 1.92990 A7 1.94999 0.00054 0.00268 -0.00104 0.00161 1.95159 A8 1.95258 -0.00004 -0.00366 0.00899 0.00534 1.95792 A9 1.85255 -0.00026 -0.00155 0.00262 0.00107 1.85361 A10 1.89891 -0.00148 -0.00381 0.00211 -0.00177 1.89714 A11 1.91676 0.00349 0.00625 0.01080 0.01713 1.93389 A12 1.91389 -0.00038 0.00766 -0.01975 -0.01205 1.90184 A13 1.91374 -0.00166 -0.00455 -0.00089 -0.00545 1.90829 A14 1.91458 0.00081 -0.00589 0.00823 0.00230 1.91688 A15 1.90594 -0.00076 0.00015 -0.00049 -0.00017 1.90577 A16 1.93766 0.00037 0.00696 -0.00620 0.00082 1.93848 A17 2.00242 0.00146 -0.00855 0.02374 0.01536 2.01777 A18 1.78826 -0.00122 -0.00735 0.00004 -0.00686 1.78140 A19 1.93685 -0.00135 0.00814 -0.02182 -0.01380 1.92306 A20 1.89800 0.00063 0.01556 -0.02593 -0.01040 1.88760 A21 1.89205 0.00014 -0.01618 0.03063 0.01465 1.90670 A22 1.98673 0.00900 0.01610 -0.01987 -0.00377 1.98297 A23 1.83642 -0.00270 -0.00457 0.01262 0.00817 1.84459 A24 1.83902 -0.00294 -0.00487 0.00154 -0.00337 1.83565 A25 1.88721 -0.00131 0.00236 0.00070 0.00308 1.89029 A26 1.99339 -0.00342 -0.00532 -0.00003 -0.00537 1.98802 A27 1.91421 0.00134 -0.00448 0.00677 0.00235 1.91656 A28 1.86964 0.00087 0.00455 -0.00598 -0.00143 1.86821 A29 1.90149 -0.00051 -0.00239 0.00306 0.00068 1.90217 A30 1.90493 -0.00063 -0.00219 0.00218 -0.00000 1.90492 A31 1.90735 -0.00010 -0.00164 0.00303 0.00139 1.90874 A32 1.91466 0.00051 0.00171 -0.00194 -0.00022 1.91444 A33 1.91722 0.00034 0.00225 -0.00311 -0.00086 1.91636 A34 1.91803 0.00038 0.00216 -0.00312 -0.00096 1.91707 A35 1.90329 0.00052 -0.00034 0.00335 0.00301 1.90630 A36 1.89207 -0.00146 -0.00339 0.00039 -0.00299 1.88909 A37 1.89742 0.00172 0.00199 0.00162 0.00360 1.90102 A38 1.93208 0.00035 -0.00086 0.00261 0.00176 1.93383 A39 1.90723 -0.00046 0.00199 -0.00327 -0.00128 1.90595 A40 1.93118 -0.00062 0.00059 -0.00455 -0.00396 1.92721 A41 1.89781 -0.00043 -0.00198 0.00494 0.00296 1.90077 A42 1.89280 -0.00003 -0.00225 0.00312 0.00088 1.89368 A43 1.87222 0.00174 0.00021 0.00091 0.00113 1.87335 A44 1.91802 0.00012 0.00061 -0.00078 -0.00016 1.91786 A45 1.95267 -0.00020 0.00563 -0.00906 -0.00344 1.94924 A46 1.92859 -0.00114 -0.00251 0.00135 -0.00114 1.92744 D1 -2.79845 -0.00118 -0.01223 0.01574 0.00351 -2.79494 D2 1.36891 -0.00123 -0.01791 0.02649 0.00855 1.37746 D3 -0.63058 -0.00134 -0.01851 0.02735 0.00886 -0.62172 D4 0.35978 0.00118 -0.00204 0.01370 0.01166 0.37144 D5 -1.75604 0.00114 -0.00773 0.02444 0.01669 -1.73934 D6 2.52765 0.00103 -0.00832 0.02531 0.01701 2.54465 D7 -2.13101 0.00087 -0.07215 0.27249 0.20033 -1.93068 D8 1.93894 0.00121 -0.08224 0.28828 0.20594 2.14488 D9 -0.10737 0.00111 -0.05488 0.23987 0.18505 0.07768 D10 -0.07474 0.00050 -0.06480 0.25465 0.18986 0.11512 D11 -2.28798 0.00084 -0.07488 0.27045 0.19547 -2.09251 D12 1.94890 0.00073 -0.04752 0.22204 0.17459 2.12348 D13 1.99957 0.00051 -0.06744 0.26336 0.19596 2.19552 D14 -0.21367 0.00085 -0.07752 0.27916 0.20157 -0.01210 D15 -2.25998 0.00075 -0.05017 0.23074 0.18068 -2.07930 D16 -2.81304 -0.00057 -0.02063 0.09156 0.07092 -2.74212 D17 -0.74990 0.00100 -0.01184 0.08973 0.07792 -0.67198 D18 1.27277 0.00005 -0.02085 0.10354 0.08268 1.35544 D19 -0.71831 -0.00141 -0.02480 0.09826 0.07352 -0.64479 D20 1.34483 0.00016 -0.01601 0.09644 0.08052 1.42535 D21 -2.91569 -0.00079 -0.02501 0.11024 0.08528 -2.83041 D22 1.37611 -0.00042 -0.01567 0.09206 0.07632 1.45243 D23 -2.84394 0.00115 -0.00688 0.09024 0.08332 -2.76062 D24 -0.82127 0.00020 -0.01588 0.10405 0.08808 -0.73320 D25 -0.95781 0.00110 0.01343 -0.01807 -0.00464 -0.96244 D26 1.13253 0.00104 0.01279 -0.01730 -0.00451 1.12802 D27 -3.05270 0.00106 0.01311 -0.01795 -0.00483 -3.05753 D28 -3.05441 -0.00125 0.01083 -0.03201 -0.02117 -3.07557 D29 -0.96407 -0.00131 0.01019 -0.03124 -0.02103 -0.98511 D30 1.13388 -0.00129 0.01051 -0.03188 -0.02136 1.11252 D31 1.13580 0.00022 0.01695 -0.03594 -0.01901 1.11680 D32 -3.05705 0.00016 0.01631 -0.03517 -0.01887 -3.07592 D33 -0.95909 0.00017 0.01663 -0.03581 -0.01920 -0.97829 D34 -0.91512 0.00086 0.02719 0.04802 0.07522 -0.83989 D35 -3.01999 0.00100 0.03044 0.04265 0.07311 -2.94688 D36 1.16287 0.00161 0.03056 0.04697 0.07754 1.24041 D37 1.17057 0.00016 0.02351 0.05670 0.08021 1.25077 D38 -0.93430 0.00030 0.02676 0.05132 0.07809 -0.85621 D39 -3.03463 0.00091 0.02688 0.05564 0.08253 -2.95211 D40 -3.01437 -0.00034 0.01368 0.06594 0.07960 -2.93477 D41 1.16395 -0.00020 0.01693 0.06056 0.07748 1.24143 D42 -0.93638 0.00041 0.01705 0.06488 0.08192 -0.85447 D43 -3.06880 -0.00178 0.01348 -0.02516 -0.01167 -3.08048 D44 1.12924 -0.00165 0.01516 -0.02888 -0.01370 1.11555 D45 -0.95402 -0.00125 0.01922 -0.03269 -0.01345 -0.96747 D46 1.12994 -0.00022 0.01713 -0.02069 -0.00358 1.12636 D47 -0.95520 -0.00010 0.01882 -0.02440 -0.00560 -0.96080 D48 -3.03846 0.00031 0.02288 -0.02822 -0.00536 -3.04382 D49 -0.96779 0.00179 0.02613 -0.02433 0.00180 -0.96599 D50 -3.05293 0.00192 0.02781 -0.02804 -0.00022 -3.05315 D51 1.14699 0.00232 0.03187 -0.03185 0.00002 1.14701 D52 2.89899 0.00002 0.06492 -0.04386 0.02097 2.91996 D53 0.86525 -0.00106 0.05935 -0.04832 0.01101 0.87626 D54 -1.27088 0.00048 0.06689 -0.05753 0.00933 -1.26155 D55 -1.13536 0.00118 0.06574 -0.03457 0.03107 -1.10429 D56 3.11408 0.00010 0.06017 -0.03904 0.02112 3.13520 D57 0.97795 0.00164 0.06771 -0.04824 0.01944 0.99739 D58 0.94433 0.00093 0.06071 -0.02637 0.03437 0.97870 D59 -1.08941 -0.00014 0.05514 -0.03084 0.02442 -1.06500 D60 3.05764 0.00140 0.06268 -0.04004 0.02274 3.08038 D61 0.28534 0.00002 0.09400 -0.21689 -0.12281 0.16253 D62 -1.92831 -0.00052 0.08449 -0.20909 -0.12457 -2.05288 D63 2.27161 -0.00057 0.07093 -0.18346 -0.11264 2.15897 Item Value Threshold Converged? Maximum Force 0.009005 0.002500 NO RMS Force 0.001432 0.001667 YES Maximum Displacement 0.821804 0.010000 NO RMS Displacement 0.141270 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.614530 0.000000 3 N 4.750446 3.906987 0.000000 4 O 1.234393 2.406686 5.946282 0.000000 5 O 1.258582 2.406607 4.337987 2.278715 0.000000 6 C 2.576727 1.528847 2.570527 3.660023 2.692540 7 C 3.565997 2.509925 1.556113 4.677013 3.482848 8 O 3.667710 2.513742 3.012733 4.582786 3.887080 9 C 5.639989 4.916853 1.499349 6.814967 5.128261 10 C 4.650189 4.233431 1.508884 5.877941 3.936651 11 C 5.748377 4.642932 1.506761 6.884039 5.513306 12 H 2.185542 1.098991 4.055956 2.795104 2.944089 13 H 2.248833 1.097675 4.663150 2.600992 3.254420 14 H 2.356992 2.062275 2.760757 3.539205 2.013453 15 H 3.349232 2.649017 2.129810 4.438055 3.142231 16 H 4.243006 2.908693 2.123940 5.219925 4.392844 17 H 3.706697 2.435270 3.861814 4.405958 4.215462 18 H 5.983531 5.070365 2.122271 7.084539 5.663338 19 H 5.319534 4.876143 2.124092 6.472105 4.674880 20 H 6.566871 5.881698 2.127890 7.769276 5.959178 21 H 4.052310 3.976919 2.133344 5.270835 3.148534 22 H 5.695426 5.321874 2.121555 6.922948 4.892247 23 H 4.525401 4.074806 2.127539 5.700039 3.932189 24 H 6.604946 5.623244 2.128191 7.776225 6.224853 25 H 6.184899 4.913937 2.122886 7.258773 6.094234 26 H 5.426508 4.269474 2.107060 6.499058 5.318080 6 7 8 9 10 6 C 0.000000 7 C 1.515481 0.000000 8 O 1.441125 2.424988 0.000000 9 C 3.816908 2.483035 4.456218 0.000000 10 C 2.841161 2.523109 3.260197 2.454179 0.000000 11 C 3.244918 2.493197 2.998892 2.459895 2.458021 12 H 2.189538 2.516908 3.256688 4.791404 4.663818 13 H 2.193031 3.302224 2.581773 5.779451 5.020939 14 H 1.100866 2.132622 2.081976 3.959313 2.439829 15 H 2.128862 1.093064 3.356288 2.494979 2.892610 16 H 2.199755 1.094511 2.719437 2.808797 3.405826 17 H 1.957828 3.025733 0.968577 5.243990 4.210978 18 H 4.142356 2.652718 4.744814 1.091424 3.400909 19 H 3.967656 2.735732 4.887364 1.091171 2.649854 20 H 4.657159 3.440148 5.107175 1.092544 2.714100 21 H 2.847831 2.652700 3.654594 2.781560 1.091041 22 H 3.919918 3.453836 4.206672 2.581326 1.092169 23 H 2.625289 2.834455 2.652042 3.388847 1.088417 24 H 4.163084 3.444982 3.865976 2.723394 2.641504 25 H 3.714690 2.731815 3.506719 2.639418 3.400220 26 H 2.865353 2.641078 2.184460 3.387389 2.704315 11 12 13 14 15 11 C 0.000000 12 H 4.857306 0.000000 13 H 5.127300 1.756690 0.000000 14 H 3.664185 2.837413 2.825109 0.000000 15 H 3.377007 2.387559 3.631859 2.442745 0.000000 16 H 2.519801 2.666356 3.465923 3.079623 1.789883 17 H 3.772365 3.168845 2.090204 2.713839 3.888150 18 H 2.717895 4.747312 5.859813 4.528973 2.660375 19 H 3.405369 4.697278 5.858335 3.919839 2.313506 20 H 2.658849 5.838963 6.713150 4.702190 3.553645 21 H 3.397305 4.378812 4.894280 2.174413 2.637994 22 H 2.765834 5.710785 6.104580 3.511084 3.762849 23 H 2.591735 4.721945 4.683426 2.184016 3.437460 24 H 1.092041 5.881545 6.133212 4.390755 4.212931 25 H 1.091896 4.920644 5.336580 4.348546 3.558722 26 H 1.090834 4.674521 4.570683 3.339811 3.679999 16 17 18 19 20 16 H 0.000000 17 H 3.099408 0.000000 18 H 2.553580 5.401782 0.000000 19 H 3.277122 5.661271 1.784475 0.000000 20 H 3.741344 5.955241 1.786805 1.787046 0.000000 21 H 3.692957 4.530231 3.732767 2.532472 3.216516 22 H 4.221695 5.172236 3.614665 2.829497 2.382411 23 H 3.665070 3.604656 4.220277 3.685751 3.639593 24 H 3.565958 4.686438 3.135889 3.690221 2.463276 25 H 2.313521 4.096594 2.436802 3.660055 2.917253 26 H 2.697671 2.923781 3.665213 4.209040 3.674979 21 22 23 24 25 21 H 0.000000 22 H 1.797086 0.000000 23 H 1.776566 1.790819 0.000000 24 H 3.685812 2.502717 2.819616 0.000000 25 H 4.225844 3.706968 3.628052 1.787722 0.000000 26 H 3.619474 3.206369 2.387254 1.806301 1.792720 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780595 -0.428418 0.008645 2 6 0 1.783111 0.648246 -0.664054 3 7 0 -1.966702 -0.276113 -0.073282 4 8 0 3.977524 -0.236990 -0.224686 5 8 0 2.179008 -1.326494 0.653301 6 6 0 0.433743 0.634454 0.054547 7 6 0 -0.650375 0.057293 -0.833291 8 8 0 0.007293 1.896943 0.603276 9 6 0 -2.723116 -1.309760 -0.852678 10 6 0 -1.668572 -0.809752 1.306239 11 6 0 -2.792932 0.978005 0.048621 12 1 0 1.688083 0.348980 -1.717235 13 1 0 2.239665 1.646456 -0.669250 14 1 0 0.617809 -0.074707 0.876201 15 1 0 -0.293320 -0.893599 -1.237153 16 1 0 -0.951773 0.718243 -1.651983 17 1 0 0.619123 2.571218 0.272881 18 1 0 -2.876833 -0.945315 -1.869908 19 1 0 -2.144037 -2.234278 -0.876966 20 1 0 -3.688676 -1.489471 -0.374087 21 1 0 -0.904659 -1.585377 1.234025 22 1 0 -2.593398 -1.213902 1.723604 23 1 0 -1.295643 0.003395 1.926213 24 1 0 -3.686715 0.757204 0.635949 25 1 0 -3.078292 1.303698 -0.953742 26 1 0 -2.169747 1.732163 0.531119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0452730 0.5687927 0.5172335 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.5332979289 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.109289285 A.U. after 17 cycles Convg = 0.3312D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005699647 RMS 0.001302746 Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.85D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.41567 0.00003 0.00226 0.00245 0.00249 Eigenvalues --- 0.00604 0.00829 0.01299 0.01594 0.03829 Eigenvalues --- 0.04085 0.04368 0.04660 0.04762 0.04891 Eigenvalues --- 0.05378 0.05701 0.05732 0.05752 0.05795 Eigenvalues --- 0.05856 0.05954 0.06025 0.06174 0.07334 Eigenvalues --- 0.08205 0.09277 0.09639 0.12150 0.12988 Eigenvalues --- 0.14830 0.15572 0.15843 0.15995 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16059 Eigenvalues --- 0.16542 0.17009 0.19077 0.23340 0.25122 Eigenvalues --- 0.26574 0.26796 0.28706 0.30703 0.31194 Eigenvalues --- 0.31448 0.33236 0.34115 0.34174 0.34216 Eigenvalues --- 0.34296 0.34374 0.34379 0.34379 0.34386 Eigenvalues --- 0.34400 0.34424 0.34441 0.34497 0.34563 Eigenvalues --- 0.34769 0.38274 0.41152 0.51275 0.61000 Eigenvalues --- 0.94041 0.984571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.415669 Eigenvector: 1 R1 0.13755 R2 -0.02730 R3 -0.07572 R4 -0.00979 R5 -0.02318 R6 -0.00194 R7 0.18146 R8 -0.05341 R9 0.04549 R10 -0.01020 R11 0.11488 R12 -0.09782 R13 -0.00089 R14 0.00631 R15 -0.00196 R16 -0.02735 R17 0.00282 R18 -0.00379 R19 0.00740 R20 -0.01746 R21 0.00368 R22 -0.08191 R23 -0.00100 R24 -0.01617 R25 0.02503 A1 -0.10357 A2 0.07616 A3 0.02635 A4 0.09411 A5 0.00529 A6 -0.09349 A7 -0.03618 A8 0.02764 A9 -0.00469 A10 -0.07962 A11 0.26073 A12 -0.10857 A13 -0.08876 A14 0.08469 A15 -0.06747 A16 0.29367 A17 -0.02198 A18 -0.21330 A19 -0.22594 A20 0.11828 A21 0.06479 A22 0.22451 A23 -0.02175 A24 -0.17741 A25 0.02079 A26 -0.04232 A27 -0.00828 A28 -0.02611 A29 -0.01556 A30 0.01690 A31 0.01364 A32 0.00027 A33 -0.00056 A34 -0.01453 A35 0.07778 A36 -0.04816 A37 0.14045 A38 -0.02084 A39 -0.07168 A40 -0.07190 A41 0.00151 A42 -0.01182 A43 0.07091 A44 0.00112 A45 -0.01779 A46 -0.04187 D1 -0.03194 D2 -0.04330 D3 0.00431 D4 0.00564 D5 -0.00572 D6 0.04188 D7 -0.18355 D8 -0.11051 D9 -0.03738 D10 -0.13924 D11 -0.06621 D12 0.00693 D13 -0.15126 D14 -0.07823 D15 -0.00509 D16 -0.01639 D17 0.12030 D18 0.02225 D19 -0.01680 D20 0.11989 D21 0.02183 D22 -0.00835 D23 0.12834 D24 0.03028 D25 0.10358 D26 0.10467 D27 0.10547 D28 -0.11210 D29 -0.11100 D30 -0.11020 D31 -0.02640 D32 -0.02530 D33 -0.02450 D34 0.03678 D35 0.04509 D36 0.07866 D37 0.04370 D38 0.05201 D39 0.08557 D40 0.05222 D41 0.06052 D42 0.09409 D43 -0.12107 D44 -0.11640 D45 -0.09989 D46 -0.00895 D47 -0.00428 D48 0.01224 D49 0.08979 D50 0.09446 D51 0.11097 D52 0.11775 D53 -0.00260 D54 0.02128 D55 0.14025 D56 0.01990 D57 0.04378 D58 0.15894 D59 0.03859 D60 0.06246 D61 0.12910 D62 -0.06001 D63 -0.10875 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15926 -0.15926 Cosine: 0.999 > 0.970 Length: 1.032 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.16801083 RMS(Int)= 0.02198395 Iteration 2 RMS(Cart)= 0.04333559 RMS(Int)= 0.00093618 Iteration 3 RMS(Cart)= 0.00149801 RMS(Int)= 0.00005605 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00005604 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005604 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05102 -0.00361 0.00044 0.00971 0.01014 3.06116 R2 2.33266 0.00376 -0.00017 -0.00313 -0.00330 2.32936 R3 2.37838 0.00570 0.00002 0.00226 0.00228 2.38065 R4 2.88910 0.00072 0.00006 0.00190 0.00196 2.89107 R5 2.07679 0.00039 -0.00002 -0.00025 -0.00026 2.07653 R6 2.07431 0.00005 -0.00005 -0.00141 -0.00146 2.07284 R7 2.94063 0.00037 0.00019 0.00588 0.00607 2.94670 R8 2.83336 -0.00114 -0.00012 -0.00495 -0.00507 2.82829 R9 2.85138 -0.00033 0.00007 0.00148 0.00155 2.85293 R10 2.84737 -0.00022 -0.00008 -0.00322 -0.00330 2.84406 R11 2.86384 0.00102 -0.00014 -0.00091 -0.00105 2.86280 R12 2.72333 0.00133 0.00006 0.00155 0.00161 2.72494 R13 2.08034 -0.00362 -0.00017 -0.00857 -0.00874 2.07160 R14 2.06559 -0.00034 -0.00002 -0.00096 -0.00099 2.06460 R15 2.06833 -0.00056 -0.00005 -0.00183 -0.00188 2.06645 R16 1.83035 0.00002 -0.00008 -0.00236 -0.00244 1.82791 R17 2.06249 0.00011 0.00001 0.00042 0.00043 2.06292 R18 2.06202 -0.00000 -0.00000 -0.00013 -0.00014 2.06188 R19 2.06461 -0.00009 0.00002 0.00052 0.00054 2.06514 R20 2.06177 0.00051 0.00002 0.00082 0.00083 2.06260 R21 2.06390 0.00011 0.00001 0.00046 0.00047 2.06437 R22 2.05681 -0.00009 -0.00006 -0.00232 -0.00238 2.05443 R23 2.06366 0.00039 0.00001 0.00072 0.00074 2.06439 R24 2.06338 -0.00021 -0.00002 -0.00091 -0.00093 2.06246 R25 2.06138 -0.00084 0.00005 0.00097 0.00102 2.06239 A1 2.00082 0.00079 0.00018 0.00438 0.00447 2.00529 A2 1.97572 -0.00086 -0.00020 -0.00450 -0.00479 1.97093 A3 2.30630 0.00001 0.00001 -0.00051 -0.00061 2.30569 A4 1.92137 -0.00238 -0.00027 -0.00856 -0.00886 1.91251 A5 1.84535 -0.00001 -0.00029 -0.00994 -0.01025 1.83510 A6 1.92990 0.00212 0.00018 0.00923 0.00943 1.93934 A7 1.95159 0.00105 0.00008 0.00290 0.00289 1.95448 A8 1.95792 -0.00034 0.00025 0.00519 0.00544 1.96336 A9 1.85361 -0.00028 0.00005 0.00087 0.00093 1.85454 A10 1.89714 -0.00050 -0.00008 -0.00645 -0.00653 1.89060 A11 1.93389 0.00045 0.00080 0.03385 0.03471 1.96860 A12 1.90184 0.00090 -0.00057 -0.01334 -0.01403 1.88781 A13 1.90829 -0.00055 -0.00026 -0.01304 -0.01329 1.89500 A14 1.91688 -0.00041 0.00011 -0.00143 -0.00144 1.91545 A15 1.90577 0.00009 -0.00001 0.00030 0.00029 1.90606 A16 1.93848 -0.00385 0.00004 -0.00059 -0.00050 1.93798 A17 2.01777 0.00198 0.00072 0.02402 0.02471 2.04248 A18 1.78140 0.00148 -0.00032 -0.01071 -0.01124 1.77017 A19 1.92306 0.00169 -0.00065 -0.01907 -0.01970 1.90335 A20 1.88760 -0.00056 -0.00049 -0.01225 -0.01275 1.87485 A21 1.90670 -0.00091 0.00069 0.01800 0.01853 1.92523 A22 1.98297 0.00562 -0.00018 0.00545 0.00521 1.98817 A23 1.84459 -0.00219 0.00038 0.01045 0.01076 1.85535 A24 1.83565 -0.00067 -0.00016 -0.00684 -0.00701 1.82864 A25 1.89029 -0.00122 0.00014 0.00516 0.00522 1.89551 A26 1.98802 -0.00272 -0.00025 -0.01323 -0.01349 1.97453 A27 1.91656 0.00122 0.00011 0.00044 0.00059 1.91715 A28 1.86821 0.00122 -0.00007 -0.00047 -0.00054 1.86768 A29 1.90217 -0.00037 0.00003 -0.00007 -0.00004 1.90212 A30 1.90492 -0.00091 -0.00000 -0.00131 -0.00131 1.90361 A31 1.90874 -0.00034 0.00007 0.00158 0.00164 1.91038 A32 1.91444 0.00056 -0.00001 0.00058 0.00057 1.91501 A33 1.91636 0.00040 -0.00004 -0.00035 -0.00039 1.91597 A34 1.91707 0.00063 -0.00004 -0.00042 -0.00046 1.91661 A35 1.90630 -0.00051 0.00014 0.00466 0.00478 1.91109 A36 1.88909 -0.00093 -0.00014 -0.00692 -0.00705 1.88203 A37 1.90102 -0.00013 0.00017 0.00725 0.00740 1.90842 A38 1.93383 0.00066 0.00008 0.00290 0.00300 1.93683 A39 1.90595 0.00057 -0.00006 -0.00024 -0.00034 1.90560 A40 1.92721 0.00031 -0.00019 -0.00745 -0.00762 1.91959 A41 1.90077 -0.00054 0.00014 0.00328 0.00341 1.90418 A42 1.89368 0.00006 0.00004 0.00030 0.00034 1.89402 A43 1.87335 0.00081 0.00005 0.00448 0.00453 1.87787 A44 1.91786 0.00016 -0.00001 0.00010 0.00009 1.91795 A45 1.94924 0.00013 -0.00016 -0.00347 -0.00364 1.94560 A46 1.92744 -0.00062 -0.00005 -0.00438 -0.00443 1.92301 D1 -2.79494 -0.00087 0.00016 -0.00540 -0.00519 -2.80013 D2 1.37746 -0.00082 0.00040 0.00174 0.00210 1.37956 D3 -0.62172 -0.00150 0.00042 0.00166 0.00209 -0.61964 D4 0.37144 0.00121 0.00055 0.01708 0.01766 0.38910 D5 -1.73934 0.00126 0.00078 0.02421 0.02495 -1.71440 D6 2.54465 0.00058 0.00080 0.02413 0.02494 2.56959 D7 -1.93068 0.00287 0.00941 0.27089 0.28029 -1.65039 D8 2.14488 0.00226 0.00967 0.27785 0.28749 2.43237 D9 0.07768 0.00140 0.00869 0.25094 0.25967 0.33735 D10 0.11512 0.00199 0.00892 0.25487 0.26377 0.37889 D11 -2.09251 0.00138 0.00918 0.26183 0.27097 -1.82154 D12 2.12348 0.00051 0.00820 0.23492 0.24315 2.36663 D13 2.19552 0.00212 0.00920 0.26154 0.27075 2.46627 D14 -0.01210 0.00151 0.00947 0.26850 0.27795 0.26585 D15 -2.07930 0.00064 0.00849 0.24159 0.25013 -1.82917 D16 -2.74212 -0.00049 0.00333 0.07784 0.08116 -2.66096 D17 -0.67198 -0.00028 0.00366 0.09401 0.09772 -0.57426 D18 1.35544 -0.00017 0.00388 0.09606 0.09995 1.45539 D19 -0.64479 -0.00121 0.00345 0.07838 0.08187 -0.56292 D20 1.42535 -0.00099 0.00378 0.09456 0.09842 1.52377 D21 -2.83041 -0.00088 0.00401 0.09660 0.10065 -2.72976 D22 1.45243 -0.00024 0.00358 0.09116 0.09466 1.54709 D23 -2.76062 -0.00002 0.00391 0.10734 0.11121 -2.64940 D24 -0.73320 0.00009 0.00414 0.10938 0.11344 -0.61975 D25 -0.96244 -0.00008 -0.00022 -0.00152 -0.00171 -0.96415 D26 1.12802 -0.00016 -0.00021 -0.00164 -0.00183 1.12620 D27 -3.05753 -0.00015 -0.00023 -0.00199 -0.00220 -3.05973 D28 -3.07557 -0.00000 -0.00099 -0.03098 -0.03196 -3.10753 D29 -0.98511 -0.00008 -0.00099 -0.03110 -0.03207 -1.01718 D30 1.11252 -0.00007 -0.00100 -0.03145 -0.03244 1.08008 D31 1.11680 0.00047 -0.00089 -0.02244 -0.02337 1.09342 D32 -3.07592 0.00039 -0.00089 -0.02256 -0.02349 -3.09941 D33 -0.97829 0.00040 -0.00090 -0.02292 -0.02386 -1.00215 D34 -0.83989 0.00054 0.00353 0.12344 0.12706 -0.71284 D35 -2.94688 0.00060 0.00343 0.12133 0.12486 -2.82202 D36 1.24041 0.00086 0.00364 0.13017 0.13392 1.37434 D37 1.25077 -0.00014 0.00377 0.12818 0.13190 1.38267 D38 -0.85621 -0.00008 0.00367 0.12607 0.12971 -0.72651 D39 -2.95211 0.00017 0.00388 0.13491 0.13877 -2.81334 D40 -2.93477 -0.00091 0.00374 0.11871 0.12237 -2.81241 D41 1.24143 -0.00085 0.00364 0.11660 0.12017 1.36160 D42 -0.85447 -0.00060 0.00385 0.12544 0.12923 -0.72523 D43 -3.08048 -0.00043 -0.00055 -0.01223 -0.01273 -3.09321 D44 1.11555 -0.00035 -0.00064 -0.01442 -0.01502 1.10053 D45 -0.96747 -0.00010 -0.00063 -0.01189 -0.01247 -0.97995 D46 1.12636 -0.00013 -0.00017 0.00450 0.00430 1.13066 D47 -0.96080 -0.00004 -0.00026 0.00231 0.00202 -0.95879 D48 -3.04382 0.00020 -0.00025 0.00484 0.00456 -3.03926 D49 -0.96599 0.00074 0.00008 0.02116 0.02122 -0.94477 D50 -3.05315 0.00082 -0.00001 0.01897 0.01894 -3.03421 D51 1.14701 0.00106 0.00000 0.02149 0.02148 1.16849 D52 2.91996 -0.00111 0.00098 0.05353 0.05452 2.97448 D53 0.87626 -0.00093 0.00052 0.03389 0.03439 0.91066 D54 -1.26155 0.00024 0.00044 0.03844 0.03889 -1.22265 D55 -1.10429 -0.00016 0.00146 0.06980 0.07121 -1.03308 D56 3.13520 0.00002 0.00099 0.05015 0.05108 -3.09690 D57 0.99739 0.00119 0.00091 0.05471 0.05558 1.05297 D58 0.97870 -0.00063 0.00161 0.07312 0.07478 1.05348 D59 -1.06500 -0.00044 0.00115 0.05347 0.05465 -1.01034 D60 3.08038 0.00073 0.00107 0.05803 0.05915 3.13953 D61 0.16253 -0.00179 -0.00577 -0.15984 -0.16585 -0.00332 D62 -2.05288 0.00041 -0.00585 -0.16202 -0.16790 -2.22079 D63 2.15897 0.00064 -0.00529 -0.14660 -0.15162 2.00735 Item Value Threshold Converged? Maximum Force 0.005700 0.002500 NO RMS Force 0.001303 0.001667 YES Maximum Displacement 1.170860 0.010000 NO RMS Displacement 0.200626 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.619898 0.000000 3 N 4.641468 3.918508 0.000000 4 O 1.232646 2.413411 5.854353 0.000000 5 O 1.259786 2.408529 4.132239 2.277918 0.000000 6 C 2.574017 1.529886 2.577141 3.659965 2.685292 7 C 3.393847 2.509898 1.559326 4.543434 3.182169 8 O 3.794275 2.534692 2.958408 4.725815 4.026282 9 C 5.382928 4.905613 1.496666 6.580267 4.681848 10 C 4.715004 4.300097 1.509705 5.927021 4.021355 11 C 5.713331 4.654635 1.505012 6.869089 5.418912 12 H 2.182100 1.098852 4.107819 2.794477 2.927880 13 H 2.259980 1.096902 4.718281 2.618255 3.266317 14 H 2.373236 2.051003 2.788908 3.516643 2.120281 15 H 3.078221 2.668117 2.140482 4.214438 2.657902 16 H 4.041165 2.879081 2.120585 5.066618 4.055153 17 H 3.849277 2.459402 3.853819 4.576001 4.362631 18 H 5.666055 5.051743 2.120064 6.799971 5.119161 19 H 4.994682 4.850953 2.120736 6.164647 4.119338 20 H 6.354055 5.878730 2.126946 7.569048 5.588433 21 H 4.009018 3.953490 2.137874 5.199915 3.148853 22 H 5.709622 5.372628 2.117237 6.923738 4.900045 23 H 4.874236 4.289897 2.132714 6.023929 4.382124 24 H 6.598289 5.643439 2.129441 7.783164 6.177414 25 H 6.061901 4.903920 2.121245 7.168287 5.861777 26 H 5.505846 4.297841 2.109299 6.593828 5.394328 6 7 8 9 10 6 C 0.000000 7 C 1.514926 0.000000 8 O 1.441978 2.408442 0.000000 9 C 3.796884 2.477684 4.409207 0.000000 10 C 2.864076 2.556294 3.138467 2.441059 0.000000 11 C 3.294265 2.481875 3.024482 2.455031 2.457522 12 H 2.192407 2.556554 3.174795 4.879935 4.815537 13 H 2.197209 3.388227 2.636208 5.841425 5.023582 14 H 1.096242 2.119235 2.092432 3.914437 2.528117 15 H 2.131838 1.092541 3.346379 2.464953 2.984351 16 H 2.189149 1.093517 2.710267 2.849688 3.409313 17 H 1.957299 3.071695 0.967288 5.263610 4.094787 18 H 4.134750 2.645646 4.748189 1.091650 3.392311 19 H 3.913071 2.726326 4.801422 1.091098 2.647141 20 H 4.647478 3.438034 5.057981 1.092828 2.683834 21 H 2.736788 2.651064 3.394813 2.837510 1.091482 22 H 3.947476 3.461337 4.146298 2.505115 1.092418 23 H 2.798175 2.943346 2.603237 3.365495 1.087157 24 H 4.210129 3.439772 3.864260 2.723802 2.634277 25 H 3.760720 2.709570 3.588264 2.633883 3.398853 26 H 2.943635 2.635757 2.236844 3.385330 2.718424 11 12 13 14 15 11 C 0.000000 12 H 4.787451 0.000000 13 H 5.225741 1.756572 0.000000 14 H 3.772853 2.901003 2.726261 0.000000 15 H 3.352718 2.557264 3.717345 2.412108 0.000000 16 H 2.454592 2.585355 3.600233 3.061722 1.789014 17 H 3.831468 3.078518 2.161800 2.673852 3.938225 18 H 2.701732 4.791211 5.975412 4.484030 2.590195 19 H 3.400896 4.854418 5.874260 3.810402 2.297485 20 H 2.666328 5.920776 6.769865 4.684246 3.532902 21 H 3.385118 4.546050 4.751741 2.057600 2.752053 22 H 2.821405 5.836973 6.115072 3.588228 3.783289 23 H 2.546245 4.948871 4.800782 2.509581 3.615871 24 H 1.092430 5.838763 6.213348 4.510603 4.203046 25 H 1.091406 4.793297 5.480710 4.425782 3.490048 26 H 1.091372 4.565958 4.665937 3.509993 3.677365 16 17 18 19 20 16 H 0.000000 17 H 3.184819 0.000000 18 H 2.612136 5.496079 0.000000 19 H 3.328913 5.636210 1.784958 0.000000 20 H 3.771849 5.962452 1.786977 1.786930 0.000000 21 H 3.687849 4.269703 3.784347 2.615072 3.269500 22 H 4.216937 5.110966 3.548349 2.733929 2.292781 23 H 3.697161 3.531595 4.207150 3.695748 3.562604 24 H 3.512229 4.705480 3.120174 3.696934 2.475430 25 H 2.251008 4.245864 2.417014 3.649760 2.929719 26 H 2.602578 2.970777 3.653195 4.207350 3.682506 21 22 23 24 25 21 H 0.000000 22 H 1.799510 0.000000 23 H 1.775683 1.785239 0.000000 24 H 3.691876 2.573552 2.715002 0.000000 25 H 4.220765 3.738810 3.598083 1.787693 0.000000 26 H 3.583166 3.298655 2.376598 1.804835 1.789998 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731868 -0.452083 0.021226 2 6 0 1.830825 0.765803 -0.552311 3 7 0 -1.906514 -0.305892 -0.063981 4 8 0 3.947474 -0.313581 -0.128894 5 8 0 2.040828 -1.394348 0.492036 6 6 0 0.447174 0.730969 0.099492 7 6 0 -0.542011 -0.024338 -0.764236 8 8 0 -0.130095 1.996506 0.479594 9 6 0 -2.494402 -1.546285 -0.660490 10 6 0 -1.768711 -0.507391 1.425857 11 6 0 -2.817137 0.863970 -0.323311 12 1 0 1.778854 0.598318 -1.637080 13 1 0 2.335568 1.729843 -0.414269 14 1 0 0.641133 0.119040 0.988125 15 1 0 -0.116269 -1.000054 -1.009933 16 1 0 -0.804523 0.508046 -1.682623 17 1 0 0.508152 2.682342 0.238936 18 1 0 -2.564746 -1.421013 -1.742644 19 1 0 -1.847702 -2.394108 -0.429248 20 1 0 -3.489874 -1.714822 -0.242277 21 1 0 -0.880491 -1.107412 1.631703 22 1 0 -2.671241 -1.010583 1.780279 23 1 0 -1.667145 0.459612 1.912170 24 1 0 -3.761624 0.705172 0.202172 25 1 0 -2.996824 0.931913 -1.397677 26 1 0 -2.308961 1.762479 0.030993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9744902 0.5927668 0.5241847 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.6152862967 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.112359759 A.U. after 14 cycles Convg = 0.6939D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009559958 RMS 0.002064176 Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.14D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -0.33172 0.00119 0.00161 0.00226 0.00247 Eigenvalues --- 0.00356 0.00834 0.01000 0.01413 0.03932 Eigenvalues --- 0.04139 0.04436 0.04678 0.04840 0.04964 Eigenvalues --- 0.05342 0.05597 0.05717 0.05746 0.05800 Eigenvalues --- 0.05898 0.05956 0.06017 0.06672 0.07003 Eigenvalues --- 0.08494 0.09304 0.09420 0.11866 0.12911 Eigenvalues --- 0.14955 0.15625 0.15840 0.15898 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16030 0.16124 Eigenvalues --- 0.16537 0.16937 0.18446 0.23231 0.25090 Eigenvalues --- 0.26490 0.26684 0.28872 0.30748 0.31266 Eigenvalues --- 0.31466 0.33053 0.34074 0.34157 0.34215 Eigenvalues --- 0.34255 0.34373 0.34379 0.34380 0.34399 Eigenvalues --- 0.34405 0.34413 0.34470 0.34512 0.34565 Eigenvalues --- 0.34931 0.38349 0.41268 0.51279 0.58768 Eigenvalues --- 0.93695 0.972521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.331719 Eigenvector: 1 R1 0.10336 R2 -0.01332 R3 -0.05731 R4 -0.02963 R5 -0.01903 R6 0.00042 R7 0.17651 R8 -0.03937 R9 0.04479 R10 -0.00970 R11 0.10998 R12 -0.10274 R13 -0.00015 R14 0.00337 R15 -0.00086 R16 -0.01909 R17 0.00214 R18 -0.00319 R19 0.00572 R20 -0.02671 R21 -0.00108 R22 -0.07794 R23 0.00018 R24 -0.01781 R25 0.02001 A1 -0.09440 A2 0.06109 A3 0.03166 A4 0.07122 A5 0.02313 A6 -0.08279 A7 -0.03543 A8 0.02155 A9 -0.00230 A10 -0.08738 A11 0.27450 A12 -0.10853 A13 -0.08952 A14 0.08432 A15 -0.07275 A16 0.25103 A17 -0.02249 A18 -0.18475 A19 -0.20718 A20 0.14600 A21 0.04313 A22 0.25319 A23 -0.01525 A24 -0.18765 A25 0.01318 A26 -0.06929 A27 0.00164 A28 -0.02634 A29 -0.01615 A30 0.01256 A31 0.01262 A32 0.00016 A33 0.00028 A34 -0.00938 A35 0.06577 A36 -0.03764 A37 0.14357 A38 -0.03498 A39 -0.06253 A40 -0.06942 A41 0.00141 A42 -0.00991 A43 0.06971 A44 0.00055 A45 -0.01618 A46 -0.04379 D1 -0.02548 D2 -0.03411 D3 -0.00486 D4 0.00421 D5 -0.00441 D6 0.02483 D7 -0.20556 D8 -0.12386 D9 -0.03505 D10 -0.15361 D11 -0.07190 D12 0.01691 D13 -0.16648 D14 -0.08478 D15 0.00403 D16 -0.04789 D17 0.10699 D18 0.01649 D19 -0.04707 D20 0.10781 D21 0.01731 D22 -0.03896 D23 0.11592 D24 0.02542 D25 0.11059 D26 0.10863 D27 0.11246 D28 -0.11575 D29 -0.11771 D30 -0.11388 D31 -0.02319 D32 -0.02515 D33 -0.02132 D34 0.02242 D35 0.04902 D36 0.07291 D37 0.02522 D38 0.05183 D39 0.07571 D40 0.03167 D41 0.05827 D42 0.08216 D43 -0.12750 D44 -0.12313 D45 -0.10469 D46 -0.00683 D47 -0.00246 D48 0.01598 D49 0.09580 D50 0.10017 D51 0.11861 D52 0.15291 D53 0.00599 D54 0.04067 D55 0.15357 D56 0.00665 D57 0.04133 D58 0.17377 D59 0.02684 D60 0.06153 D61 0.10749 D62 -0.03634 D63 -0.11485 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.23538 -0.23538 Cosine: 0.997 > 0.970 Length: 1.016 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.251 Iteration 1 RMS(Cart)= 0.15495787 RMS(Int)= 0.01075862 Iteration 2 RMS(Cart)= 0.02773597 RMS(Int)= 0.00053674 Iteration 3 RMS(Cart)= 0.00038520 RMS(Int)= 0.00048996 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00048996 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.06116 -0.00671 0.00060 -0.02637 -0.02577 3.03539 R2 2.32936 0.00443 -0.00019 0.01003 0.00984 2.33920 R3 2.38065 0.00687 0.00013 0.01422 0.01436 2.39501 R4 2.89107 -0.00107 0.00012 -0.00091 -0.00080 2.89027 R5 2.07653 0.00090 -0.00002 0.00205 0.00203 2.07856 R6 2.07284 0.00027 -0.00009 -0.00036 -0.00045 2.07240 R7 2.94670 -0.00259 0.00036 0.00117 0.00152 2.94822 R8 2.82829 0.00135 -0.00030 -0.00893 -0.00923 2.81906 R9 2.85293 -0.00087 0.00009 -0.00386 -0.00377 2.84916 R10 2.84406 0.00018 -0.00020 -0.00615 -0.00634 2.83772 R11 2.86280 -0.00146 -0.00006 0.02059 0.02053 2.88332 R12 2.72494 0.00173 0.00010 0.00095 0.00104 2.72598 R13 2.07160 -0.00162 -0.00052 -0.02810 -0.02861 2.04298 R14 2.06460 -0.00051 -0.00006 -0.00261 -0.00267 2.06193 R15 2.06645 -0.00017 -0.00011 -0.00248 -0.00259 2.06385 R16 1.82791 0.00128 -0.00014 0.00004 -0.00010 1.82781 R17 2.06292 -0.00005 0.00003 0.00061 0.00064 2.06356 R18 2.06188 0.00011 -0.00001 0.00013 0.00012 2.06200 R19 2.06514 -0.00031 0.00003 0.00011 0.00014 2.06529 R20 2.06260 -0.00030 0.00005 0.00228 0.00233 2.06493 R21 2.06437 -0.00042 0.00003 0.00028 0.00031 2.06468 R22 2.05443 0.00150 -0.00014 -0.00195 -0.00210 2.05233 R23 2.06439 0.00031 0.00004 0.00304 0.00309 2.06748 R24 2.06246 0.00000 -0.00005 -0.00176 -0.00181 2.06065 R25 2.06239 -0.00130 0.00006 -0.00444 -0.00438 2.05801 A1 2.00529 0.00258 0.00026 0.00471 0.00452 2.00980 A2 1.97093 -0.00314 -0.00028 -0.00045 -0.00119 1.96974 A3 2.30569 0.00056 -0.00004 -0.00682 -0.00732 2.29838 A4 1.91251 -0.00447 -0.00052 -0.01883 -0.01935 1.89316 A5 1.83510 0.00104 -0.00061 -0.00814 -0.00879 1.82631 A6 1.93934 0.00332 0.00056 0.03428 0.03480 1.97414 A7 1.95448 0.00117 0.00017 0.00697 0.00702 1.96150 A8 1.96336 -0.00065 0.00032 -0.01435 -0.01388 1.94949 A9 1.85454 -0.00006 0.00005 0.00198 0.00203 1.85657 A10 1.89060 0.00040 -0.00039 -0.02963 -0.02878 1.86183 A11 1.96860 -0.00311 0.00205 0.07192 0.07309 2.04169 A12 1.88781 0.00232 -0.00083 0.02503 0.02210 1.90991 A13 1.89500 0.00109 -0.00078 -0.04046 -0.04075 1.85425 A14 1.91545 -0.00142 -0.00008 -0.03589 -0.03611 1.87934 A15 1.90606 0.00069 0.00002 0.00654 0.00338 1.90944 A16 1.93798 -0.00956 -0.00003 -0.02703 -0.02701 1.91097 A17 2.04248 0.00126 0.00146 0.01981 0.02125 2.06373 A18 1.77017 0.00544 -0.00066 0.00308 0.00239 1.77256 A19 1.90335 0.00621 -0.00116 0.00438 0.00335 1.90670 A20 1.87485 -0.00092 -0.00075 0.00749 0.00671 1.88156 A21 1.92523 -0.00288 0.00109 -0.00846 -0.00745 1.91777 A22 1.98817 0.00210 0.00031 0.07683 0.07689 2.06507 A23 1.85535 -0.00079 0.00064 0.00154 0.00126 1.85661 A24 1.82864 0.00141 -0.00041 -0.00671 -0.00591 1.82273 A25 1.89551 -0.00160 0.00031 -0.00509 -0.00653 1.88898 A26 1.97453 -0.00236 -0.00080 -0.04954 -0.05059 1.92394 A27 1.91715 0.00146 0.00003 -0.01592 -0.01662 1.90053 A28 1.86768 0.00101 -0.00003 0.00802 0.00799 1.87567 A29 1.90212 -0.00000 -0.00000 -0.00373 -0.00375 1.89837 A30 1.90361 -0.00102 -0.00008 -0.00795 -0.00804 1.89557 A31 1.91038 -0.00049 0.00010 0.00027 0.00036 1.91074 A32 1.91501 0.00033 0.00003 0.00347 0.00348 1.91849 A33 1.91597 0.00030 -0.00002 0.00278 0.00276 1.91873 A34 1.91661 0.00087 -0.00003 0.00502 0.00499 1.92160 A35 1.91109 -0.00213 0.00028 0.00093 0.00110 1.91219 A36 1.88203 0.00089 -0.00042 -0.01473 -0.01513 1.86690 A37 1.90842 -0.00209 0.00044 0.01663 0.01701 1.92543 A38 1.93683 -0.00007 0.00018 -0.00167 -0.00154 1.93529 A39 1.90560 0.00199 -0.00002 0.01230 0.01210 1.91770 A40 1.91959 0.00132 -0.00045 -0.01340 -0.01378 1.90582 A41 1.90418 -0.00038 0.00020 -0.00146 -0.00132 1.90286 A42 1.89402 0.00030 0.00002 -0.00340 -0.00337 1.89065 A43 1.87787 -0.00073 0.00027 0.02078 0.02101 1.89889 A44 1.91795 0.00005 0.00001 -0.00007 -0.00007 1.91787 A45 1.94560 0.00048 -0.00021 0.00248 0.00217 1.94776 A46 1.92301 0.00026 -0.00026 -0.01795 -0.01817 1.90484 D1 -2.80013 0.00044 -0.00031 -0.05458 -0.05472 -2.85485 D2 1.37956 0.00079 0.00012 -0.04831 -0.04822 1.33134 D3 -0.61964 -0.00128 0.00012 -0.06242 -0.06238 -0.68201 D4 0.38910 0.00050 0.00104 -0.00653 -0.00536 0.38374 D5 -1.71440 0.00085 0.00147 -0.00026 0.00114 -1.71325 D6 2.56959 -0.00122 0.00147 -0.01437 -0.01301 2.55658 D7 -1.65039 0.00376 0.01655 0.22396 0.24050 -1.40989 D8 2.43237 0.00268 0.01698 0.22564 0.24274 2.67511 D9 0.33735 0.00175 0.01534 0.22350 0.23888 0.57623 D10 0.37889 0.00294 0.01558 0.20631 0.22182 0.60070 D11 -1.82154 0.00186 0.01600 0.20799 0.22406 -1.59748 D12 2.36663 0.00093 0.01436 0.20584 0.22019 2.58682 D13 2.46627 0.00324 0.01599 0.20374 0.21962 2.68589 D14 0.26585 0.00216 0.01642 0.20542 0.22186 0.48771 D15 -1.82917 0.00123 0.01477 0.20328 0.21800 -1.61117 D16 -2.66096 -0.00111 0.00479 -0.19653 -0.19173 -2.85269 D17 -0.57426 -0.00240 0.00577 -0.15666 -0.15049 -0.72475 D18 1.45539 -0.00045 0.00590 -0.17705 -0.17135 1.28404 D19 -0.56292 -0.00141 0.00483 -0.22221 -0.21822 -0.78114 D20 1.52377 -0.00270 0.00581 -0.18233 -0.17697 1.34680 D21 -2.72976 -0.00076 0.00594 -0.20272 -0.19783 -2.92759 D22 1.54709 -0.00093 0.00559 -0.15124 -0.14500 1.40209 D23 -2.64940 -0.00222 0.00657 -0.11137 -0.10376 -2.75316 D24 -0.61975 -0.00028 0.00670 -0.13176 -0.12461 -0.74436 D25 -0.96415 -0.00139 -0.00010 0.04099 0.04102 -0.92313 D26 1.12620 -0.00160 -0.00011 0.03826 0.03830 1.16450 D27 -3.05973 -0.00145 -0.00013 0.03970 0.03972 -3.02001 D28 -3.10753 0.00149 -0.00189 -0.00380 -0.00577 -3.11331 D29 -1.01718 0.00128 -0.00189 -0.00653 -0.00849 -1.02568 D30 1.08008 0.00142 -0.00192 -0.00508 -0.00708 1.07300 D31 1.09342 0.00083 -0.00138 0.03361 0.03216 1.12558 D32 -3.09941 0.00062 -0.00139 0.03089 0.02944 -3.06997 D33 -1.00215 0.00077 -0.00141 0.03233 0.03085 -0.97129 D34 -0.71284 -0.00069 0.00750 0.07589 0.08391 -0.62892 D35 -2.82202 0.00011 0.00737 0.08627 0.09417 -2.72785 D36 1.37434 -0.00081 0.00791 0.10156 0.11009 1.48442 D37 1.38267 -0.00140 0.00779 0.05660 0.06403 1.44670 D38 -0.72651 -0.00060 0.00766 0.06698 0.07428 -0.65223 D39 -2.81334 -0.00152 0.00820 0.08227 0.09020 -2.72314 D40 -2.81241 -0.00207 0.00723 -0.00695 0.00002 -2.81239 D41 1.36160 -0.00127 0.00710 0.00343 0.01028 1.37187 D42 -0.72523 -0.00219 0.00763 0.01872 0.02619 -0.69904 D43 -3.09321 0.00122 -0.00075 0.00584 0.00533 -3.08788 D44 1.10053 0.00121 -0.00089 0.00879 0.00816 1.10869 D45 -0.97995 0.00114 -0.00074 0.02036 0.01992 -0.96002 D46 1.13066 0.00019 0.00025 0.04710 0.04739 1.17805 D47 -0.95879 0.00018 0.00012 0.05005 0.05022 -0.90857 D48 -3.03926 0.00011 0.00027 0.06162 0.06199 -2.97728 D49 -0.94477 -0.00071 0.00125 0.11386 0.11476 -0.83001 D50 -3.03421 -0.00072 0.00112 0.11681 0.11759 -2.91663 D51 1.16849 -0.00079 0.00127 0.12838 0.12935 1.29785 D52 2.97448 -0.00083 0.00322 0.12048 0.12416 3.09864 D53 0.91066 -0.00004 0.00203 0.07436 0.07653 0.98719 D54 -1.22265 0.00082 0.00230 0.13139 0.13299 -1.08966 D55 -1.03308 -0.00167 0.00421 0.12915 0.13386 -0.89922 D56 -3.09690 -0.00088 0.00302 0.08303 0.08624 -3.01067 D57 1.05297 -0.00002 0.00328 0.14005 0.14269 1.19566 D58 1.05348 -0.00219 0.00442 0.12577 0.13069 1.18417 D59 -1.01034 -0.00140 0.00323 0.07965 0.08307 -0.92728 D60 3.13953 -0.00054 0.00349 0.13668 0.13952 -3.00413 D61 -0.00332 -0.00444 -0.00979 -0.05217 -0.06194 -0.06526 D62 -2.22079 0.00222 -0.00992 -0.03478 -0.04473 -2.26551 D63 2.00735 0.00130 -0.00895 -0.04156 -0.05051 1.95684 Item Value Threshold Converged? Maximum Force 0.009560 0.002500 NO RMS Force 0.002064 0.001667 NO Maximum Displacement 0.618729 0.010000 NO RMS Displacement 0.166697 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.606259 0.000000 3 N 4.566747 3.953376 0.000000 4 O 1.237853 2.408854 5.788579 0.000000 5 O 1.267385 2.401642 3.979562 2.285891 0.000000 6 C 2.544791 1.529464 2.649633 3.650549 2.645551 7 C 3.190169 2.494900 1.560133 4.366017 2.863264 8 O 3.846833 2.551126 2.988077 4.823443 4.058367 9 C 5.256698 4.908231 1.491782 6.434810 4.482852 10 C 4.930084 4.567207 1.507709 6.158871 4.171683 11 C 5.599389 4.617368 1.501656 6.772146 5.245381 12 H 2.164018 1.099929 4.133911 2.762677 2.915033 13 H 2.272777 1.096664 4.781007 2.661998 3.277395 14 H 2.412833 2.042243 2.936220 3.541021 2.243454 15 H 2.797826 2.675514 2.141138 3.954982 2.179783 16 H 3.700669 2.754614 2.115721 4.742420 3.608794 17 H 3.952750 2.494134 3.879554 4.738120 4.443624 18 H 5.379562 4.925334 2.113318 6.480162 4.762441 19 H 4.937188 4.933255 2.110659 6.079347 3.977153 20 H 6.285199 5.900046 2.122996 7.481126 5.470649 21 H 4.324417 4.302118 2.137845 5.518623 3.417700 22 H 5.906859 5.608134 2.104347 7.135439 5.044573 23 H 5.219177 4.664754 2.142404 6.411662 4.646889 24 H 6.531781 5.635477 2.126762 7.732521 6.059446 25 H 5.850485 4.798721 2.115132 6.960830 5.587066 26 H 5.438575 4.268301 2.120133 6.558639 5.279909 6 7 8 9 10 6 C 0.000000 7 C 1.525788 0.000000 8 O 1.442529 2.420727 0.000000 9 C 3.857601 2.448480 4.411335 0.000000 10 C 3.139294 2.615629 3.391551 2.399303 0.000000 11 C 3.304321 2.499525 2.989923 2.416802 2.456099 12 H 2.197835 2.593975 3.104888 4.876305 5.049439 13 H 2.186813 3.422333 2.686414 5.868644 5.301299 14 H 1.081100 2.122642 2.076131 4.104767 2.914221 15 H 2.135476 1.091128 3.348949 2.483715 2.964446 16 H 2.161812 1.092144 2.746238 2.723120 3.468946 17 H 1.963176 3.102704 0.967234 5.249473 4.355438 18 H 4.100164 2.585688 4.661719 1.091987 3.359427 19 H 4.026459 2.704561 4.855429 1.091164 2.593716 20 H 4.728075 3.414687 5.072395 1.092904 2.630842 21 H 3.053550 2.709480 3.663973 2.827373 1.092716 22 H 4.200817 3.479743 4.396307 2.408054 1.092581 23 H 3.155859 3.073724 2.987929 3.324715 1.086048 24 H 4.246635 3.453269 3.855508 2.703138 2.583134 25 H 3.729470 2.732090 3.506832 2.561461 3.385945 26 H 2.944516 2.666842 2.198095 3.360074 2.798841 11 12 13 14 15 11 C 0.000000 12 H 4.689755 0.000000 13 H 5.241053 1.758579 0.000000 14 H 3.843245 2.945302 2.622300 0.000000 15 H 3.383718 2.727923 3.743690 2.383990 0.000000 16 H 2.521615 2.432226 3.597476 3.031572 1.776247 17 H 3.775142 2.991365 2.254048 2.646381 3.972826 18 H 2.669825 4.649838 5.890408 4.569769 2.624937 19 H 3.367416 4.968599 5.962798 4.057169 2.298659 20 H 2.606038 5.906625 6.813698 4.919812 3.547856 21 H 3.384485 4.892335 5.080455 2.517952 2.714673 22 H 2.814354 6.015138 6.375743 3.991303 3.725687 23 H 2.552841 5.266203 5.202676 2.915339 3.653468 24 H 1.094063 5.763378 6.249152 4.625991 4.222476 25 H 1.090446 4.616740 5.445126 4.456964 3.557797 26 H 1.089054 4.458279 4.690859 3.539933 3.706057 16 17 18 19 20 16 H 0.000000 17 H 3.223495 0.000000 18 H 2.419546 5.377743 0.000000 19 H 3.199040 5.690869 1.787472 0.000000 20 H 3.658412 5.951336 1.789046 1.790173 0.000000 21 H 3.734512 4.572158 3.774784 2.594024 3.257822 22 H 4.209803 5.363241 3.461222 2.611633 2.183813 23 H 3.874488 3.926587 4.185623 3.652773 3.478065 24 H 3.566750 4.669827 3.127093 3.664135 2.429176 25 H 2.308791 4.129683 2.347045 3.592119 2.815990 26 H 2.715216 2.911959 3.604930 4.197051 3.644422 21 22 23 24 25 21 H 0.000000 22 H 1.799709 0.000000 23 H 1.783393 1.775813 0.000000 24 H 3.649035 2.533380 2.619977 0.000000 25 H 4.218692 3.682941 3.615808 1.788199 0.000000 26 H 3.648741 3.389412 2.499392 1.805601 1.775904 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.692834 -0.475896 0.043129 2 6 0 1.896404 0.827718 -0.453213 3 7 0 -1.869723 -0.306631 -0.054814 4 8 0 3.916509 -0.446854 -0.141414 5 8 0 1.923923 -1.395954 0.453657 6 6 0 0.512062 0.826601 0.197061 7 6 0 -0.414088 -0.105221 -0.578814 8 8 0 -0.148198 2.093128 0.399184 9 6 0 -2.399663 -1.530622 -0.722962 10 6 0 -2.038781 -0.528349 1.426890 11 6 0 -2.720779 0.853003 -0.486005 12 1 0 1.845538 0.722747 -1.546939 13 1 0 2.435722 1.762246 -0.257085 14 1 0 0.721554 0.364720 1.151816 15 1 0 0.042875 -1.095678 -0.606035 16 1 0 -0.540481 0.254170 -1.602358 17 1 0 0.463981 2.787640 0.119127 18 1 0 -2.270263 -1.425749 -1.802171 19 1 0 -1.838172 -2.394374 -0.363380 20 1 0 -3.459921 -1.646017 -0.484264 21 1 0 -1.202920 -1.121494 1.805765 22 1 0 -2.985175 -1.056745 1.564251 23 1 0 -2.082316 0.423464 1.948098 24 1 0 -3.725174 0.732700 -0.069243 25 1 0 -2.769178 0.856413 -1.575372 26 1 0 -2.253810 1.776407 -0.146442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102642 0.6034327 0.5244563 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.1733169804 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.112101865 A.U. after 13 cycles Convg = 0.9300D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015446353 RMS 0.003903513 Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.71D-02 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- -0.34192 0.00132 0.00225 0.00247 0.00294 Eigenvalues --- 0.00518 0.00841 0.01326 0.01767 0.03833 Eigenvalues --- 0.03998 0.04434 0.04608 0.04874 0.05394 Eigenvalues --- 0.05492 0.05594 0.05766 0.05801 0.05855 Eigenvalues --- 0.05938 0.06020 0.06076 0.06561 0.07454 Eigenvalues --- 0.08714 0.09252 0.09661 0.12843 0.13181 Eigenvalues --- 0.15201 0.15675 0.15854 0.15955 0.16000 Eigenvalues --- 0.16001 0.16002 0.16017 0.16053 0.16215 Eigenvalues --- 0.16548 0.17338 0.19023 0.23686 0.25102 Eigenvalues --- 0.26442 0.26934 0.29318 0.31168 0.31334 Eigenvalues --- 0.31471 0.33635 0.34136 0.34206 0.34227 Eigenvalues --- 0.34287 0.34375 0.34379 0.34388 0.34400 Eigenvalues --- 0.34412 0.34467 0.34484 0.34553 0.34867 Eigenvalues --- 0.35546 0.39950 0.41279 0.51328 0.61271 Eigenvalues --- 0.93719 0.978671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.341917 Eigenvector: 1 R1 0.10768 R2 -0.01673 R3 -0.05976 R4 -0.02935 R5 -0.01891 R6 0.00077 R7 0.16641 R8 -0.02700 R9 0.04591 R10 -0.00493 R11 0.10403 R12 -0.10609 R13 0.01572 R14 0.00460 R15 0.00241 R16 -0.01788 R17 0.00135 R18 -0.00317 R19 0.00506 R20 -0.02911 R21 -0.00298 R22 -0.07705 R23 -0.00102 R24 -0.01744 R25 0.02089 A1 -0.09965 A2 0.06878 A3 0.02846 A4 0.09223 A5 0.02530 A6 -0.09679 A7 -0.04249 A8 0.01593 A9 0.00061 A10 -0.08762 A11 0.26661 A12 -0.10892 A13 -0.07607 A14 0.08252 A15 -0.08199 A16 0.25114 A17 -0.03336 A18 -0.17692 A19 -0.20501 A20 0.15170 A21 0.04122 A22 0.24066 A23 -0.01187 A24 -0.18710 A25 0.00006 A26 -0.05710 A27 0.00191 A28 -0.02885 A29 -0.01453 A30 0.01589 A31 0.01265 A32 -0.00278 A33 -0.00088 A34 -0.01012 A35 0.06262 A36 -0.02912 A37 0.14271 A38 -0.03831 A39 -0.06556 A40 -0.06951 A41 0.00145 A42 -0.00947 A43 0.06683 A44 0.00012 A45 -0.01562 A46 -0.04239 D1 -0.02086 D2 -0.03072 D3 0.00103 D4 -0.00076 D5 -0.01061 D6 0.02114 D7 -0.22012 D8 -0.13574 D9 -0.03825 D10 -0.15671 D11 -0.07234 D12 0.02515 D13 -0.17413 D14 -0.08975 D15 0.00773 D16 -0.04541 D17 0.10908 D18 0.02295 D19 -0.04284 D20 0.11165 D21 0.02553 D22 -0.03976 D23 0.11473 D24 0.02860 D25 0.10827 D26 0.10574 D27 0.11058 D28 -0.11515 D29 -0.11769 D30 -0.11284 D31 -0.02205 D32 -0.02459 D33 -0.01974 D34 0.02628 D35 0.05432 D36 0.07636 D37 0.02143 D38 0.04947 D39 0.07152 D40 0.03678 D41 0.06481 D42 0.08686 D43 -0.12014 D44 -0.11558 D45 -0.09704 D46 -0.00455 D47 0.00000 D48 0.01854 D49 0.08313 D50 0.08768 D51 0.10623 D52 0.16763 D53 0.01316 D54 0.04397 D55 0.15895 D56 0.00448 D57 0.03529 D58 0.18080 D59 0.02632 D60 0.05714 D61 0.10296 D62 -0.03336 D63 -0.11980 Cosine: 0.641 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07565357 RMS(Int)= 0.00175935 Iteration 2 RMS(Cart)= 0.00334887 RMS(Int)= 0.00024958 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00024956 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024956 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03539 0.00005 0.00000 -0.00989 -0.00989 3.02550 R2 2.33920 -0.00348 0.00000 -0.00150 -0.00150 2.33770 R3 2.39501 -0.00049 0.00000 0.00366 0.00366 2.39867 R4 2.89027 0.00134 0.00000 0.00278 0.00278 2.89305 R5 2.07856 0.00061 0.00000 0.00274 0.00274 2.08131 R6 2.07240 0.00024 0.00000 0.00019 0.00019 2.07258 R7 2.94822 -0.01251 0.00000 -0.03096 -0.03096 2.91727 R8 2.81906 0.00904 0.00000 0.01945 0.01945 2.83851 R9 2.84916 -0.00072 0.00000 -0.00376 -0.00376 2.84540 R10 2.83772 0.00298 0.00000 0.00760 0.00760 2.84532 R11 2.88332 -0.00754 0.00000 -0.02190 -0.02190 2.86142 R12 2.72598 0.00040 0.00000 0.00978 0.00978 2.73577 R13 2.04298 0.00996 0.00000 0.01905 0.01905 2.06203 R14 2.06193 0.00063 0.00000 0.00096 0.00096 2.06289 R15 2.06385 0.00217 0.00000 0.00342 0.00342 2.06727 R16 1.82781 0.00155 0.00000 0.00385 0.00385 1.83166 R17 2.06356 -0.00059 0.00000 -0.00109 -0.00109 2.06246 R18 2.06200 0.00009 0.00000 0.00052 0.00052 2.06252 R19 2.06529 -0.00061 0.00000 -0.00149 -0.00149 2.06380 R20 2.06493 -0.00079 0.00000 0.00017 0.00017 2.06510 R21 2.06468 -0.00123 0.00000 -0.00201 -0.00201 2.06267 R22 2.05233 0.00287 0.00000 0.01122 0.01122 2.06356 R23 2.06748 -0.00077 0.00000 -0.00137 -0.00137 2.06611 R24 2.06065 0.00068 0.00000 0.00278 0.00278 2.06343 R25 2.05801 0.00020 0.00000 -0.00198 -0.00198 2.05604 A1 2.00980 0.00020 0.00000 0.00905 0.00878 2.01859 A2 1.96974 0.00429 0.00000 -0.00137 -0.00164 1.96810 A3 2.29838 -0.00397 0.00000 -0.00358 -0.00385 2.29453 A4 1.89316 0.00995 0.00000 0.01473 0.01462 1.90778 A5 1.82631 -0.00130 0.00000 0.02048 0.02041 1.84671 A6 1.97414 -0.00428 0.00000 -0.02023 -0.02017 1.95397 A7 1.96150 -0.00293 0.00000 -0.00232 -0.00262 1.95888 A8 1.94949 -0.00387 0.00000 -0.01290 -0.01291 1.93658 A9 1.85657 0.00218 0.00000 0.00161 0.00168 1.85825 A10 1.86183 0.00097 0.00000 0.00751 0.00800 1.86982 A11 2.04169 -0.01187 0.00000 -0.07358 -0.07337 1.96831 A12 1.90991 0.00521 0.00000 0.01967 0.01912 1.92903 A13 1.85425 0.00698 0.00000 0.04059 0.04054 1.89479 A14 1.87934 -0.00197 0.00000 0.00534 0.00481 1.88415 A15 1.90944 0.00121 0.00000 0.00627 0.00562 1.91506 A16 1.91097 -0.00720 0.00000 -0.03716 -0.03720 1.87377 A17 2.06373 -0.00292 0.00000 -0.02943 -0.02930 2.03443 A18 1.77256 0.00785 0.00000 0.05071 0.05104 1.82360 A19 1.90670 0.00670 0.00000 0.02839 0.02744 1.93415 A20 1.88156 -0.00197 0.00000 0.00654 0.00703 1.88859 A21 1.91777 -0.00266 0.00000 -0.01600 -0.01585 1.90193 A22 2.06507 -0.01545 0.00000 -0.04987 -0.05002 2.01505 A23 1.85661 0.00667 0.00000 0.01941 0.01865 1.87526 A24 1.82273 0.00392 0.00000 0.00921 0.00933 1.83206 A25 1.88898 -0.00101 0.00000 -0.01177 -0.01189 1.87709 A26 1.92394 0.00665 0.00000 0.02158 0.02167 1.94561 A27 1.90053 0.00009 0.00000 0.01638 0.01619 1.91672 A28 1.87567 -0.00033 0.00000 -0.00132 -0.00132 1.87435 A29 1.89837 0.00131 0.00000 0.00483 0.00482 1.90320 A30 1.89557 0.00117 0.00000 0.00442 0.00442 1.89999 A31 1.91074 -0.00037 0.00000 -0.00113 -0.00113 1.90961 A32 1.91849 -0.00136 0.00000 -0.00613 -0.00614 1.91235 A33 1.91873 -0.00056 0.00000 -0.00302 -0.00302 1.91570 A34 1.92160 -0.00016 0.00000 0.00118 0.00118 1.92278 A35 1.91219 -0.00291 0.00000 -0.01519 -0.01531 1.89688 A36 1.86690 0.00488 0.00000 0.02204 0.02213 1.88904 A37 1.92543 -0.00431 0.00000 -0.02027 -0.02038 1.90506 A38 1.93529 -0.00063 0.00000 -0.00474 -0.00465 1.93064 A39 1.91770 0.00173 0.00000 0.00411 0.00378 1.92148 A40 1.90582 0.00124 0.00000 0.01420 0.01431 1.92013 A41 1.90286 0.00028 0.00000 0.00014 0.00012 1.90298 A42 1.89065 0.00060 0.00000 0.00308 0.00309 1.89374 A43 1.89889 -0.00347 0.00000 -0.01481 -0.01482 1.88406 A44 1.91787 -0.00022 0.00000 -0.00175 -0.00175 1.91613 A45 1.94776 0.00100 0.00000 0.00282 0.00279 1.95055 A46 1.90484 0.00177 0.00000 0.01038 0.01040 1.91524 D1 -2.85485 0.00288 0.00000 0.03101 0.03113 -2.82372 D2 1.33134 0.00206 0.00000 0.01540 0.01524 1.34658 D3 -0.68201 0.00233 0.00000 0.01122 0.01127 -0.67074 D4 0.38374 -0.00159 0.00000 -0.00644 -0.00633 0.37741 D5 -1.71325 -0.00241 0.00000 -0.02206 -0.02223 -1.73548 D6 2.55658 -0.00214 0.00000 -0.02624 -0.02619 2.53039 D7 -1.40989 0.00088 0.00000 -0.04256 -0.04206 -1.45196 D8 2.67511 0.00052 0.00000 -0.02391 -0.02436 2.65075 D9 0.57623 -0.00034 0.00000 -0.02512 -0.02517 0.55106 D10 0.60070 0.00374 0.00000 -0.00989 -0.00940 0.59131 D11 -1.59748 0.00338 0.00000 0.00877 0.00830 -1.58918 D12 2.58682 0.00253 0.00000 0.00756 0.00750 2.59432 D13 2.68589 0.00182 0.00000 -0.01843 -0.01792 2.66798 D14 0.48771 0.00145 0.00000 0.00022 -0.00021 0.48750 D15 -1.61117 0.00060 0.00000 -0.00099 -0.00102 -1.61219 D16 -2.85269 0.00214 0.00000 0.05884 0.05885 -2.79384 D17 -0.72475 -0.00427 0.00000 0.02511 0.02486 -0.69989 D18 1.28404 0.00039 0.00000 0.05582 0.05577 1.33981 D19 -0.78114 0.00446 0.00000 0.07084 0.07104 -0.71010 D20 1.34680 -0.00195 0.00000 0.03712 0.03704 1.38384 D21 -2.92759 0.00271 0.00000 0.06782 0.06795 -2.85964 D22 1.40209 0.00129 0.00000 0.03851 0.03864 1.44073 D23 -2.75316 -0.00512 0.00000 0.00479 0.00464 -2.74851 D24 -0.74436 -0.00046 0.00000 0.03550 0.03556 -0.70881 D25 -0.92313 -0.00478 0.00000 -0.03121 -0.03105 -0.95418 D26 1.16450 -0.00498 0.00000 -0.03321 -0.03305 1.13145 D27 -3.02001 -0.00468 0.00000 -0.02977 -0.02961 -3.04962 D28 -3.11331 0.00477 0.00000 0.02870 0.02871 -3.08460 D29 -1.02568 0.00458 0.00000 0.02670 0.02671 -0.99897 D30 1.07300 0.00487 0.00000 0.03014 0.03014 1.10315 D31 1.12558 0.00079 0.00000 -0.00178 -0.00195 1.12363 D32 -3.06997 0.00060 0.00000 -0.00378 -0.00395 -3.07392 D33 -0.97129 0.00089 0.00000 -0.00034 -0.00051 -0.97181 D34 -0.62892 -0.00007 0.00000 0.01099 0.01143 -0.61749 D35 -2.72785 -0.00056 0.00000 0.01221 0.01276 -2.71509 D36 1.48442 -0.00255 0.00000 -0.00666 -0.00598 1.47844 D37 1.44670 -0.00093 0.00000 0.00555 0.00503 1.45173 D38 -0.65223 -0.00142 0.00000 0.00677 0.00636 -0.64587 D39 -2.72314 -0.00341 0.00000 -0.01210 -0.01238 -2.73552 D40 -2.81239 0.00109 0.00000 0.03658 0.03632 -2.77607 D41 1.37187 0.00060 0.00000 0.03780 0.03765 1.40952 D42 -0.69904 -0.00139 0.00000 0.01893 0.01891 -0.68013 D43 -3.08788 0.00466 0.00000 0.01874 0.01903 -3.06885 D44 1.10869 0.00442 0.00000 0.01897 0.01926 1.12795 D45 -0.96002 0.00392 0.00000 0.01313 0.01344 -0.94658 D46 1.17805 0.00186 0.00000 -0.00331 -0.00349 1.17456 D47 -0.90857 0.00162 0.00000 -0.00308 -0.00326 -0.91183 D48 -2.97728 0.00112 0.00000 -0.00893 -0.00908 -2.98636 D49 -0.83001 -0.00594 0.00000 -0.05729 -0.05743 -0.88744 D50 -2.91663 -0.00618 0.00000 -0.05706 -0.05720 -2.97382 D51 1.29785 -0.00668 0.00000 -0.06291 -0.06302 1.23483 D52 3.09864 0.00093 0.00000 0.04978 0.05024 -3.13431 D53 0.98719 0.00377 0.00000 0.06882 0.06875 1.05594 D54 -1.08966 0.00040 0.00000 0.04351 0.04361 -1.04605 D55 -0.89922 -0.00327 0.00000 0.00453 0.00461 -0.89461 D56 -3.01067 -0.00044 0.00000 0.02357 0.02312 -2.98755 D57 1.19566 -0.00380 0.00000 -0.00174 -0.00201 1.19365 D58 1.18417 -0.00383 0.00000 0.00517 0.00552 1.18969 D59 -0.92728 -0.00099 0.00000 0.02421 0.02403 -0.90325 D60 -3.00413 -0.00436 0.00000 -0.00110 -0.00110 -3.00524 D61 -0.06526 -0.00450 0.00000 -0.04960 -0.04990 -0.11516 D62 -2.26551 0.00186 0.00000 0.00065 0.00079 -2.26472 D63 1.95684 0.00183 0.00000 -0.01480 -0.01464 1.94220 Item Value Threshold Converged? Maximum Force 0.015446 0.002500 NO RMS Force 0.003904 0.001667 NO Maximum Displacement 0.267412 0.010000 NO RMS Displacement 0.076985 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.601027 0.000000 3 N 4.561488 3.884824 0.000000 4 O 1.237057 2.410117 5.780076 0.000000 5 O 1.269323 2.397321 4.023351 2.284962 0.000000 6 C 2.554974 1.530934 2.585586 3.657365 2.657970 7 C 3.188179 2.453538 1.543752 4.361564 2.898310 8 O 3.839602 2.534147 2.942985 4.800399 4.070259 9 C 5.268731 4.873432 1.502074 6.455801 4.525872 10 C 4.839339 4.390771 1.505719 6.063133 4.143698 11 C 5.599597 4.563467 1.505678 6.760596 5.297404 12 H 2.176485 1.101380 4.050387 2.788979 2.936387 13 H 2.253700 1.096764 4.697957 2.643228 3.258211 14 H 2.474490 2.090476 2.878568 3.598438 2.276673 15 H 2.802914 2.647876 2.141312 3.968227 2.210950 16 H 3.675981 2.702750 2.110059 4.711884 3.629302 17 H 3.911871 2.465895 3.838839 4.675172 4.423567 18 H 5.413493 4.932000 2.125395 6.524663 4.818704 19 H 4.947428 4.894530 2.123075 6.105462 4.011014 20 H 6.290253 5.854027 2.130588 7.494821 5.507676 21 H 4.177778 4.067231 2.124995 5.373584 3.334861 22 H 5.813624 5.447548 2.118278 7.040028 4.998899 23 H 5.101621 4.442219 2.130368 6.276596 4.612635 24 H 6.525967 5.569825 2.129824 7.716613 6.105579 25 H 5.868080 4.781185 2.121996 6.969202 5.649074 26 H 5.419761 4.195582 2.111991 6.519629 5.317060 6 7 8 9 10 6 C 0.000000 7 C 1.514201 0.000000 8 O 1.447705 2.438615 0.000000 9 C 3.817557 2.450635 4.397437 0.000000 10 C 2.938058 2.539704 3.184398 2.442017 0.000000 11 C 3.281657 2.506029 2.986111 2.432614 2.462638 12 H 2.198393 2.537553 3.082087 4.844165 4.883823 13 H 2.178941 3.378298 2.643939 5.825118 5.090853 14 H 1.091180 2.125102 2.076942 4.041419 2.694320 15 H 2.116905 1.091635 3.355228 2.492062 2.914823 16 H 2.168503 1.093955 2.784591 2.762297 3.415736 17 H 1.968302 3.116338 0.969270 5.249383 4.147295 18 H 4.111460 2.613501 4.706778 1.091409 3.392099 19 H 3.970772 2.698438 4.823259 1.091438 2.637670 20 H 4.672403 3.412504 5.037943 1.092114 2.696123 21 H 2.789509 2.591163 3.416545 2.862944 1.092805 22 H 4.015116 3.430029 4.205164 2.480378 1.091517 23 H 2.921455 2.979724 2.697748 3.357998 1.091987 24 H 4.198844 3.451941 3.814865 2.716041 2.616510 25 H 3.752454 2.758281 3.566677 2.581156 3.398040 26 H 2.920328 2.662212 2.190818 3.368089 2.762513 11 12 13 14 15 11 C 0.000000 12 H 4.601067 0.000000 13 H 5.169886 1.760929 0.000000 14 H 3.830760 2.987690 2.660415 0.000000 15 H 3.397173 2.709920 3.714214 2.365002 0.000000 16 H 2.526881 2.347760 3.544124 3.047883 1.788359 17 H 3.777662 2.970307 2.188926 2.643938 3.975646 18 H 2.689111 4.656575 5.896000 4.557022 2.652862 19 H 3.383542 4.946048 5.915116 3.971193 2.298283 20 H 2.621848 5.864954 6.754641 4.833693 3.552057 21 H 3.377782 4.683071 4.813399 2.209474 2.619435 22 H 2.856523 5.881798 6.177098 3.752702 3.689055 23 H 2.535058 5.041232 4.930487 2.698499 3.594192 24 H 1.093336 5.671743 6.161159 4.577963 4.230504 25 H 1.091918 4.560754 5.419403 4.480419 3.585188 26 H 1.088009 4.338995 4.596597 3.543394 3.706266 16 17 18 19 20 16 H 0.000000 17 H 3.263842 0.000000 18 H 2.492119 5.444418 0.000000 19 H 3.228807 5.667467 1.783370 0.000000 20 H 3.697017 5.933727 1.786029 1.790486 0.000000 21 H 3.638572 4.308054 3.791981 2.643192 3.323249 22 H 4.206960 5.173657 3.535082 2.663900 2.296571 23 H 3.777039 3.630534 4.203113 3.694568 3.540095 24 H 3.575553 4.639311 3.140089 3.679222 2.445119 25 H 2.342927 4.205651 2.372963 3.611009 2.835758 26 H 2.692568 2.899670 3.622596 4.202886 3.653725 21 22 23 24 25 21 H 0.000000 22 H 1.796018 0.000000 23 H 1.790688 1.788788 0.000000 24 H 3.676023 2.603561 2.646201 0.000000 25 H 4.211728 3.745718 3.596497 1.787710 0.000000 26 H 3.597285 3.382441 2.425997 1.805843 1.782797 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.693760 -0.449453 0.020594 2 6 0 1.832008 0.801472 -0.485232 3 7 0 -1.864994 -0.313243 -0.059268 4 8 0 3.913762 -0.370976 -0.168475 5 8 0 1.974211 -1.384343 0.489007 6 6 0 0.462596 0.782612 0.198955 7 6 0 -0.422525 -0.161038 -0.587741 8 8 0 -0.186629 2.063358 0.383474 9 6 0 -2.408577 -1.596368 -0.619926 10 6 0 -1.931157 -0.380696 1.443483 11 6 0 -2.730894 0.813951 -0.555973 12 1 0 1.753480 0.689488 -1.578086 13 1 0 2.346817 1.753246 -0.306379 14 1 0 0.652130 0.336819 1.176717 15 1 0 0.042158 -1.148434 -0.559714 16 1 0 -0.534852 0.166728 -1.625378 17 1 0 0.443485 2.749010 0.114547 18 1 0 -2.310656 -1.579854 -1.706808 19 1 0 -1.833684 -2.430463 -0.213700 20 1 0 -3.460992 -1.695377 -0.345454 21 1 0 -1.052743 -0.918445 1.808774 22 1 0 -2.846611 -0.905946 1.721808 23 1 0 -1.944781 0.633761 1.847374 24 1 0 -3.724543 0.723952 -0.108820 25 1 0 -2.806537 0.739834 -1.642743 26 1 0 -2.249727 1.751186 -0.284253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9408269 0.6077264 0.5309424 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.8498991915 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.117010913 A.U. after 13 cycles Convg = 0.5940D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003621419 RMS 0.001390317 Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.98D-01 RLast= 2.89D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.82620 0.00131 0.00225 0.00247 0.00295 Eigenvalues --- 0.00522 0.00844 0.01341 0.02198 0.04004 Eigenvalues --- 0.04306 0.04568 0.04643 0.04964 0.05107 Eigenvalues --- 0.05473 0.05526 0.05749 0.05816 0.05868 Eigenvalues --- 0.05885 0.05946 0.06032 0.06718 0.07032 Eigenvalues --- 0.08475 0.09274 0.10504 0.12576 0.12942 Eigenvalues --- 0.15304 0.15618 0.15814 0.15937 0.15989 Eigenvalues --- 0.16001 0.16002 0.16010 0.16048 0.16154 Eigenvalues --- 0.16536 0.18450 0.18760 0.23568 0.24971 Eigenvalues --- 0.26383 0.26579 0.28802 0.30941 0.31350 Eigenvalues --- 0.31537 0.33253 0.33934 0.34165 0.34227 Eigenvalues --- 0.34285 0.34343 0.34378 0.34386 0.34391 Eigenvalues --- 0.34401 0.34441 0.34483 0.34555 0.34868 Eigenvalues --- 0.35049 0.38296 0.41267 0.51324 0.59796 Eigenvalues --- 0.93722 0.973921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.826202 Eigenvector: 1 R1 -0.13013 R2 0.04668 R3 0.07208 R4 0.02252 R5 0.01470 R6 -0.00353 R7 -0.05564 R8 -0.08210 R9 -0.04819 R10 -0.03461 R11 -0.03737 R12 0.12267 R13 -0.14652 R14 -0.01323 R15 -0.02999 R16 0.00340 R17 0.00553 R18 0.00252 R19 0.00157 R20 0.04584 R21 0.01948 R22 0.05860 R23 0.01055 R24 0.01268 R25 -0.02572 A1 0.12485 A2 -0.13196 A3 0.00430 A4 -0.24644 A5 -0.02443 A6 0.18314 A7 0.09913 A8 0.02688 A9 -0.02764 A10 0.10510 A11 -0.17636 A12 0.06192 A13 -0.00459 A14 -0.07700 A15 0.09180 A16 -0.21849 A17 0.09646 A18 0.11580 A19 0.16222 A20 -0.16996 A21 -0.01214 A22 -0.11600 A23 -0.07816 A24 0.20180 A25 0.01512 A26 -0.01396 A27 -0.00866 A28 0.04215 A29 -0.00057 A30 -0.03794 A31 -0.01116 A32 0.02401 A33 0.00977 A34 0.01531 A35 -0.04065 A36 -0.03210 A37 -0.12602 A38 0.06002 A39 0.05862 A40 0.07417 A41 -0.00517 A42 0.00454 A43 -0.03931 A44 0.00322 A45 0.00537 A46 0.03046 D1 -0.01870 D2 0.01094 D3 -0.03473 D4 0.02376 D5 0.05341 D6 0.00773 D7 0.28596 D8 0.17980 D9 0.05356 D10 0.15819 D11 0.05202 D12 -0.07421 D13 0.20725 D14 0.10109 D15 -0.02515 D16 0.03250 D17 -0.07921 D18 -0.02657 D19 -0.00838 D20 -0.12009 D21 -0.06745 D22 0.03008 D23 -0.08163 D24 -0.02899 D25 -0.07142 D26 -0.06508 D27 -0.07626 D28 0.08108 D29 0.08742 D30 0.07624 D31 0.01749 D32 0.02383 D33 0.01265 D34 -0.03784 D35 -0.06787 D36 -0.06564 D37 -0.01778 D38 -0.04781 D39 -0.04558 D40 -0.06105 D41 -0.09108 D42 -0.08885 D43 0.09214 D44 0.08859 D45 0.07184 D46 -0.02352 D47 -0.02707 D48 -0.04383 D49 -0.02470 D50 -0.02824 D51 -0.04500 D52 -0.23587 D53 -0.07291 D54 -0.06362 D55 -0.15909 D56 0.00388 D57 0.01317 D58 -0.18360 D59 -0.02064 D60 -0.01135 D61 -0.07076 D62 0.01468 D63 0.13314 Cosine: 0.671 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.16114 -0.16114 Cosine: 0.982 > 0.970 Length: 1.016 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.10091649 RMS(Int)= 0.00386359 Iteration 2 RMS(Cart)= 0.00554615 RMS(Int)= 0.00004560 Iteration 3 RMS(Cart)= 0.00001286 RMS(Int)= 0.00004432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004432 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02550 -0.00041 -0.00074 0.00795 0.00722 3.03272 R2 2.33770 -0.00253 -0.00011 -0.00435 -0.00446 2.33324 R3 2.39867 -0.00149 0.00027 -0.00250 -0.00223 2.39644 R4 2.89305 -0.00031 0.00021 -0.00252 -0.00231 2.89073 R5 2.08131 -0.00087 0.00020 -0.00172 -0.00152 2.07979 R6 2.07258 0.00070 0.00001 0.00059 0.00061 2.07319 R7 2.91727 -0.00169 -0.00231 0.00377 0.00146 2.91873 R8 2.83851 0.00103 0.00145 0.00256 0.00401 2.84252 R9 2.84540 0.00100 -0.00028 0.00410 0.00382 2.84921 R10 2.84532 -0.00006 0.00057 0.00019 0.00076 2.84607 R11 2.86142 0.00094 -0.00163 0.00232 0.00069 2.86211 R12 2.73577 -0.00240 0.00073 -0.00538 -0.00465 2.73111 R13 2.06203 0.00147 0.00142 0.00582 0.00724 2.06927 R14 2.06289 0.00093 0.00007 0.00171 0.00178 2.06467 R15 2.06727 0.00055 0.00025 0.00098 0.00123 2.06851 R16 1.83166 -0.00052 0.00029 -0.00146 -0.00117 1.83048 R17 2.06246 -0.00024 -0.00008 -0.00037 -0.00045 2.06201 R18 2.06252 -0.00016 0.00004 -0.00028 -0.00024 2.06227 R19 2.06380 0.00013 -0.00011 0.00038 0.00027 2.06406 R20 2.06510 -0.00138 0.00001 -0.00378 -0.00377 2.06133 R21 2.06267 -0.00005 -0.00015 -0.00056 -0.00070 2.06196 R22 2.06356 -0.00159 0.00084 -0.00469 -0.00385 2.05971 R23 2.06611 -0.00047 -0.00010 -0.00086 -0.00096 2.06515 R24 2.06343 -0.00021 0.00021 -0.00096 -0.00075 2.06267 R25 2.05604 0.00090 -0.00015 0.00239 0.00225 2.05828 A1 2.01859 -0.00065 0.00065 -0.00412 -0.00355 2.01504 A2 1.96810 0.00274 -0.00012 0.00304 0.00284 1.97095 A3 2.29453 -0.00200 -0.00029 0.00207 0.00170 2.29623 A4 1.90778 0.00341 0.00109 0.01121 0.01226 1.92004 A5 1.84671 -0.00014 0.00152 0.01395 0.01548 1.86219 A6 1.95397 -0.00158 -0.00150 -0.01885 -0.02030 1.93367 A7 1.95888 -0.00184 -0.00020 -0.00744 -0.00780 1.95109 A8 1.93658 -0.00095 -0.00096 -0.00102 -0.00197 1.93461 A9 1.85825 0.00099 0.00013 0.00196 0.00215 1.86040 A10 1.86982 0.00161 0.00060 -0.00002 0.00068 1.87050 A11 1.96831 -0.00358 -0.00547 0.00323 -0.00231 1.96601 A12 1.92903 0.00020 0.00143 -0.01459 -0.01324 1.91578 A13 1.89479 0.00055 0.00302 0.00400 0.00702 1.90180 A14 1.88415 0.00039 0.00036 0.01349 0.01382 1.89798 A15 1.91506 0.00100 0.00042 -0.00499 -0.00476 1.91030 A16 1.87377 0.00048 -0.00277 0.00944 0.00651 1.88028 A17 2.03443 -0.00045 -0.00218 -0.00734 -0.00955 2.02487 A18 1.82360 0.00133 0.00380 0.00002 0.00374 1.82734 A19 1.93415 -0.00035 0.00205 -0.01856 -0.01659 1.91756 A20 1.88859 -0.00140 0.00052 0.01505 0.01558 1.90417 A21 1.90193 0.00036 -0.00118 0.00440 0.00333 1.90525 A22 2.01505 -0.00075 -0.00373 0.00346 -0.00031 2.01474 A23 1.87526 0.00114 0.00139 0.01717 0.01854 1.89379 A24 1.83206 0.00100 0.00070 -0.01534 -0.01466 1.81741 A25 1.87709 -0.00318 -0.00089 -0.01097 -0.01189 1.86520 A26 1.94561 0.00069 0.00162 -0.00369 -0.00214 1.94347 A27 1.91672 0.00135 0.00121 0.01119 0.01243 1.92915 A28 1.87435 -0.00123 -0.00010 -0.00852 -0.00862 1.86573 A29 1.90320 -0.00082 0.00036 -0.00323 -0.00287 1.90032 A30 1.89999 -0.00001 0.00033 0.00210 0.00243 1.90242 A31 1.90961 -0.00046 -0.00008 0.00024 0.00015 1.90976 A32 1.91235 0.00029 -0.00046 -0.00136 -0.00182 1.91053 A33 1.91570 0.00067 -0.00023 0.00114 0.00092 1.91662 A34 1.92278 0.00032 0.00009 0.00108 0.00116 1.92394 A35 1.89688 -0.00007 -0.00114 0.00228 0.00113 1.89801 A36 1.88904 0.00111 0.00165 0.00413 0.00577 1.89480 A37 1.90506 -0.00127 -0.00152 0.00678 0.00523 1.91028 A38 1.93064 -0.00053 -0.00035 -0.00852 -0.00885 1.92179 A39 1.92148 -0.00005 0.00028 -0.00469 -0.00444 1.91704 A40 1.92013 0.00079 0.00107 0.00041 0.00145 1.92157 A41 1.90298 -0.00056 0.00001 -0.00115 -0.00115 1.90184 A42 1.89374 -0.00025 0.00023 -0.00062 -0.00039 1.89335 A43 1.88406 -0.00116 -0.00110 -0.00042 -0.00152 1.88254 A44 1.91613 0.00043 -0.00013 0.00067 0.00054 1.91666 A45 1.95055 0.00043 0.00021 -0.00135 -0.00115 1.94940 A46 1.91524 0.00104 0.00077 0.00283 0.00361 1.91884 D1 -2.82372 0.00085 0.00232 0.02423 0.02664 -2.79708 D2 1.34658 0.00128 0.00114 0.01892 0.01995 1.36653 D3 -0.67074 0.00099 0.00084 0.01801 0.01888 -0.65186 D4 0.37741 -0.00056 -0.00047 0.00919 0.00880 0.38621 D5 -1.73548 -0.00014 -0.00166 0.00388 0.00211 -1.73337 D6 2.53039 -0.00043 -0.00195 0.00297 0.00104 2.53143 D7 -1.45196 0.00172 -0.00313 0.09280 0.08971 -1.36225 D8 2.65075 0.00212 -0.00182 0.11513 0.11330 2.76405 D9 0.55106 0.00096 -0.00188 0.11389 0.11204 0.66310 D10 0.59131 0.00261 -0.00070 0.11273 0.11204 0.70334 D11 -1.58918 0.00301 0.00062 0.13506 0.13563 -1.45355 D12 2.59432 0.00185 0.00056 0.13383 0.13437 2.72869 D13 2.66798 0.00200 -0.00134 0.10959 0.10829 2.77627 D14 0.48750 0.00239 -0.00002 0.13192 0.13189 0.61938 D15 -1.61219 0.00123 -0.00008 0.13069 0.13062 -1.48157 D16 -2.79384 0.00159 0.00439 0.06133 0.06574 -2.72810 D17 -0.69989 -0.00211 0.00185 0.06206 0.06392 -0.63598 D18 1.33981 0.00045 0.00416 0.07526 0.07939 1.41920 D19 -0.71010 0.00121 0.00529 0.06817 0.07349 -0.63661 D20 1.38384 -0.00249 0.00276 0.06890 0.07167 1.45551 D21 -2.85964 0.00007 0.00506 0.08210 0.08714 -2.77250 D22 1.44073 0.00008 0.00288 0.05309 0.05600 1.49673 D23 -2.74851 -0.00362 0.00035 0.05382 0.05418 -2.69433 D24 -0.70881 -0.00107 0.00265 0.06702 0.06965 -0.63916 D25 -0.95418 -0.00122 -0.00231 -0.01472 -0.01703 -0.97122 D26 1.13145 -0.00137 -0.00246 -0.01703 -0.01950 1.11195 D27 -3.04962 -0.00127 -0.00221 -0.01429 -0.01650 -3.06612 D28 -3.08460 0.00181 0.00214 -0.02089 -0.01872 -3.10332 D29 -0.99897 0.00167 0.00199 -0.02320 -0.02118 -1.02015 D30 1.10315 0.00177 0.00225 -0.02046 -0.01818 1.08497 D31 1.12363 0.00009 -0.00015 -0.02474 -0.02492 1.09871 D32 -3.07392 -0.00005 -0.00029 -0.02705 -0.02738 -3.10131 D33 -0.97181 0.00005 -0.00004 -0.02432 -0.02439 -0.99619 D34 -0.61749 -0.00151 0.00085 -0.01976 -0.01888 -0.63638 D35 -2.71509 -0.00148 0.00095 -0.01323 -0.01224 -2.72733 D36 1.47844 -0.00236 -0.00045 -0.02007 -0.02049 1.45795 D37 1.45173 -0.00133 0.00037 -0.01516 -0.01481 1.43692 D38 -0.64587 -0.00131 0.00047 -0.00863 -0.00816 -0.65403 D39 -2.73552 -0.00218 -0.00092 -0.01547 -0.01641 -2.75194 D40 -2.77607 0.00003 0.00271 0.00058 0.00327 -2.77280 D41 1.40952 0.00005 0.00281 0.00711 0.00991 1.41943 D42 -0.68013 -0.00082 0.00141 0.00027 0.00166 -0.67847 D43 -3.06885 0.00211 0.00142 -0.04281 -0.04142 -3.11027 D44 1.12795 0.00207 0.00144 -0.04258 -0.04117 1.08678 D45 -0.94658 0.00161 0.00100 -0.04538 -0.04440 -0.99098 D46 1.17456 -0.00016 -0.00026 -0.04259 -0.04285 1.13171 D47 -0.91183 -0.00021 -0.00024 -0.04237 -0.04261 -0.95443 D48 -2.98636 -0.00066 -0.00068 -0.04516 -0.04583 -3.03219 D49 -0.88744 -0.00161 -0.00428 -0.05243 -0.05669 -0.94412 D50 -2.97382 -0.00165 -0.00426 -0.05220 -0.05645 -3.03027 D51 1.23483 -0.00211 -0.00470 -0.05500 -0.05967 1.17516 D52 -3.13431 -0.00171 0.00374 0.05635 0.06016 -3.07415 D53 1.05594 -0.00036 0.00512 0.04022 0.04538 1.10131 D54 -1.04605 -0.00040 0.00325 0.03571 0.03900 -1.00706 D55 -0.89461 -0.00217 0.00034 0.04091 0.04127 -0.85333 D56 -2.98755 -0.00083 0.00172 0.02477 0.02650 -2.96105 D57 1.19365 -0.00086 -0.00015 0.02026 0.02012 1.21376 D58 1.18969 -0.00281 0.00041 0.04466 0.04503 1.23473 D59 -0.90325 -0.00147 0.00179 0.02853 0.03026 -0.87299 D60 -3.00524 -0.00150 -0.00008 0.02402 0.02388 -2.98136 D61 -0.11516 -0.00079 -0.00372 -0.10461 -0.10826 -0.22342 D62 -2.26472 -0.00080 0.00006 -0.09606 -0.09606 -2.36078 D63 1.94220 0.00091 -0.00109 -0.10609 -0.10719 1.83501 Item Value Threshold Converged? Maximum Force 0.003621 0.002500 NO RMS Force 0.001390 0.001667 YES Maximum Displacement 0.479966 0.010000 NO RMS Displacement 0.101228 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.604847 0.000000 3 N 4.560736 3.887627 0.000000 4 O 1.234695 2.408985 5.779737 0.000000 5 O 1.268144 2.401948 4.021785 2.282612 0.000000 6 C 2.568199 1.529710 2.586292 3.659974 2.682606 7 C 3.147485 2.458697 1.544523 4.331637 2.825801 8 O 3.867984 2.523531 2.902439 4.818483 4.113819 9 C 5.223767 4.883342 1.504195 6.423532 4.435020 10 C 4.920028 4.387373 1.507739 6.130915 4.293003 11 C 5.572997 4.542828 1.506078 6.728716 5.273656 12 H 2.191270 1.100577 4.062317 2.808575 2.950672 13 H 2.242559 1.097086 4.707113 2.617646 3.251334 14 H 2.536224 2.095019 2.914938 3.627268 2.396424 15 H 2.749381 2.667620 2.156512 3.935953 2.084968 16 H 3.586276 2.689708 2.099798 4.640002 3.493635 17 H 3.929693 2.452207 3.819168 4.681246 4.453309 18 H 5.327380 4.951294 2.124972 6.458157 4.649546 19 H 4.901351 4.898619 2.126607 6.075439 3.915763 20 H 6.259459 5.861832 2.132659 7.472449 5.446700 21 H 4.296860 4.077796 2.126110 5.477419 3.550331 22 H 5.890984 5.447823 2.124007 7.109105 5.138489 23 H 5.197170 4.419821 2.134421 6.350366 4.796949 24 H 6.528453 5.561682 2.128959 7.711873 6.120987 25 H 5.759860 4.723455 2.121766 6.858986 5.520884 26 H 5.428417 4.185261 2.112087 6.517321 5.342908 6 7 8 9 10 6 C 0.000000 7 C 1.514565 0.000000 8 O 1.445244 2.422901 0.000000 9 C 3.808033 2.453566 4.366628 0.000000 10 C 2.906836 2.540073 3.055443 2.451534 0.000000 11 C 3.302462 2.495430 2.994260 2.446829 2.460485 12 H 2.191147 2.575730 3.006116 4.914360 4.889386 13 H 2.176686 3.400918 2.663193 5.843321 5.044550 14 H 1.095009 2.139710 2.080082 4.035016 2.722190 15 H 2.109022 1.092577 3.336476 2.489424 2.964439 16 H 2.167795 1.094607 2.774672 2.796455 3.397206 17 H 1.959813 3.128580 0.968651 5.251644 4.012941 18 H 4.120778 2.622104 4.716515 1.091168 3.398699 19 H 3.933968 2.693524 4.761020 1.091309 2.660525 20 H 4.664843 3.415903 5.003752 1.092256 2.698124 21 H 2.739787 2.597617 3.269222 2.864893 1.090811 22 H 3.985612 3.435508 4.082914 2.500445 1.091144 23 H 2.895035 2.972571 2.549230 3.369301 1.089949 24 H 4.228501 3.444614 3.823813 2.709790 2.636580 25 H 3.750218 2.724301 3.583288 2.617303 3.400054 26 H 2.963093 2.667899 2.223844 3.382055 2.728751 11 12 13 14 15 11 C 0.000000 12 H 4.524988 0.000000 13 H 5.190744 1.761956 0.000000 14 H 3.901268 3.010006 2.609685 0.000000 15 H 3.390204 2.820187 3.728030 2.359945 0.000000 16 H 2.471429 2.347216 3.585915 3.058123 1.797443 17 H 3.804482 2.894942 2.207071 2.604224 3.978986 18 H 2.691186 4.740317 5.950431 4.559200 2.634168 19 H 3.395821 5.048145 5.903421 3.923031 2.296249 20 H 2.650894 5.919317 6.769116 4.834954 3.552938 21 H 3.374796 4.736465 4.751572 2.192484 2.688578 22 H 2.863146 5.902025 6.132903 3.767994 3.740451 23 H 2.535352 4.984608 4.865034 2.763581 3.634080 24 H 1.092828 5.604529 6.186410 4.668356 4.229670 25 H 1.091521 4.447361 5.428357 4.515647 3.542087 26 H 1.089197 4.239673 4.630659 3.638199 3.716872 16 17 18 19 20 16 H 0.000000 17 H 3.303136 0.000000 18 H 2.545921 5.503862 0.000000 19 H 3.266090 5.630979 1.781922 0.000000 20 H 3.724691 5.928408 1.786524 1.791221 0.000000 21 H 3.639113 4.148200 3.799057 2.656609 3.311862 22 H 4.202634 5.043663 3.550064 2.704259 2.306729 23 H 3.729899 3.457288 4.208698 3.713875 3.551982 24 H 3.520873 4.658903 3.107605 3.685110 2.451831 25 H 2.264959 4.258198 2.396320 3.635054 2.904877 26 H 2.647363 2.937849 3.642048 4.210880 3.671200 21 22 23 24 25 21 H 0.000000 22 H 1.788557 0.000000 23 H 1.784609 1.787718 0.000000 24 H 3.691448 2.626956 2.686544 0.000000 25 H 4.208412 3.771995 3.591213 1.787307 0.000000 26 H 3.570180 3.349902 2.382501 1.805703 1.785704 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.696047 -0.451426 0.012086 2 6 0 1.832896 0.823251 -0.441458 3 7 0 -1.862331 -0.321242 -0.055355 4 8 0 3.916695 -0.347788 -0.142027 5 8 0 1.978729 -1.412140 0.425212 6 6 0 0.456964 0.788074 0.226063 7 6 0 -0.395658 -0.211842 -0.527006 8 8 0 -0.235541 2.053264 0.318043 9 6 0 -2.358628 -1.682304 -0.460081 10 6 0 -2.004454 -0.172012 1.438233 11 6 0 -2.698646 0.723896 -0.745670 12 1 0 1.756013 0.778952 -1.538452 13 1 0 2.359408 1.755393 -0.201678 14 1 0 0.647400 0.408341 1.235311 15 1 0 0.080647 -1.187892 -0.407909 16 1 0 -0.474630 0.050044 -1.586885 17 1 0 0.410398 2.743751 0.107627 18 1 0 -2.218982 -1.803683 -1.535448 19 1 0 -1.782223 -2.442663 0.069604 20 1 0 -3.418652 -1.770915 -0.212048 21 1 0 -1.148636 -0.645784 1.920918 22 1 0 -2.928923 -0.660778 1.749777 23 1 0 -2.035227 0.886589 1.695931 24 1 0 -3.725916 0.655843 -0.379121 25 1 0 -2.675533 0.531488 -1.819850 26 1 0 -2.259011 1.697494 -0.533119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9444114 0.6103692 0.5306490 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.5214187747 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.118397802 A.U. after 12 cycles Convg = 0.7734D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004390995 RMS 0.001255094 Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.27D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.82864 0.00201 0.00235 0.00268 0.00304 Eigenvalues --- 0.00532 0.00861 0.01294 0.01656 0.03672 Eigenvalues --- 0.04371 0.04581 0.04621 0.04874 0.04981 Eigenvalues --- 0.05451 0.05741 0.05767 0.05800 0.05853 Eigenvalues --- 0.05925 0.05938 0.06048 0.06617 0.06909 Eigenvalues --- 0.08613 0.09328 0.10127 0.12502 0.13114 Eigenvalues --- 0.15311 0.15680 0.15902 0.15939 0.15989 Eigenvalues --- 0.16002 0.16006 0.16020 0.16092 0.16410 Eigenvalues --- 0.16543 0.18319 0.18420 0.23454 0.24631 Eigenvalues --- 0.26363 0.26622 0.28616 0.31284 0.31532 Eigenvalues --- 0.32217 0.33295 0.33867 0.34225 0.34257 Eigenvalues --- 0.34281 0.34343 0.34379 0.34387 0.34396 Eigenvalues --- 0.34428 0.34479 0.34488 0.34559 0.35041 Eigenvalues --- 0.35081 0.38129 0.42179 0.51390 0.60252 Eigenvalues --- 0.93725 0.978031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.828641 Eigenvector: 1 R1 -0.13000 R2 0.04692 R3 0.07247 R4 0.02291 R5 0.01503 R6 -0.00390 R7 -0.05596 R8 -0.08201 R9 -0.04830 R10 -0.03443 R11 -0.03822 R12 0.12332 R13 -0.14726 R14 -0.01388 R15 -0.03005 R16 0.00335 R17 0.00561 R18 0.00266 R19 0.00151 R20 0.04647 R21 0.01939 R22 0.05937 R23 0.01063 R24 0.01277 R25 -0.02589 A1 0.12629 A2 -0.13435 A3 0.00603 A4 -0.24943 A5 -0.02481 A6 0.18370 A7 0.10339 A8 0.02648 A9 -0.02867 A10 0.10474 A11 -0.17498 A12 0.06113 A13 -0.00480 A14 -0.07742 A15 0.09120 A16 -0.21736 A17 0.09674 A18 0.11816 A19 0.16149 A20 -0.16866 A21 -0.01375 A22 -0.11613 A23 -0.07990 A24 0.20069 A25 0.01863 A26 -0.01340 A27 -0.01088 A28 0.04251 A29 -0.00009 A30 -0.03765 A31 -0.01083 A32 0.02371 A33 0.00929 A34 0.01503 A35 -0.04070 A36 -0.03202 A37 -0.12456 A38 0.06034 A39 0.05883 A40 0.07418 A41 -0.00507 A42 0.00469 A43 -0.03859 A44 0.00302 A45 0.00504 A46 0.02992 D1 -0.02157 D2 0.01177 D3 -0.03478 D4 0.02207 D5 0.05541 D6 0.00886 D7 0.28609 D8 0.17811 D9 0.05333 D10 0.15791 D11 0.04994 D12 -0.07485 D13 0.20701 D14 0.09904 D15 -0.02575 D16 0.03232 D17 -0.07940 D18 -0.02623 D19 -0.00888 D20 -0.12060 D21 -0.06743 D22 0.03181 D23 -0.07991 D24 -0.02674 D25 -0.07118 D26 -0.06464 D27 -0.07595 D28 0.07986 D29 0.08641 D30 0.07509 D31 0.01780 D32 0.02434 D33 0.01303 D34 -0.03639 D35 -0.06678 D36 -0.06361 D37 -0.01749 D38 -0.04788 D39 -0.04471 D40 -0.06068 D41 -0.09107 D42 -0.08789 D43 0.09225 D44 0.08880 D45 0.07222 D46 -0.02360 D47 -0.02704 D48 -0.04363 D49 -0.02519 D50 -0.02864 D51 -0.04522 D52 -0.23722 D53 -0.07501 D54 -0.06569 D55 -0.15758 D56 0.00463 D57 0.01395 D58 -0.18021 D59 -0.01799 D60 -0.00868 D61 -0.07181 D62 0.01650 D63 0.13356 Cosine: 0.611 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.61442 -0.45947 -0.15495 Cosine: 0.962 > 0.840 Length: 1.003 GDIIS step was calculated using 3 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.09282964 RMS(Int)= 0.00559369 Iteration 2 RMS(Cart)= 0.00626677 RMS(Int)= 0.00067288 Iteration 3 RMS(Cart)= 0.00003099 RMS(Int)= 0.00067242 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03272 -0.00084 0.00290 0.00345 0.00636 3.03908 R2 2.33324 0.00034 -0.00297 -0.00118 -0.00415 2.32908 R3 2.39644 -0.00038 -0.00080 -0.00318 -0.00399 2.39246 R4 2.89073 -0.00042 -0.00099 -0.00433 -0.00532 2.88541 R5 2.07979 -0.00035 -0.00051 -0.00331 -0.00382 2.07597 R6 2.07319 0.00056 0.00040 0.00360 0.00400 2.07720 R7 2.91873 0.00113 -0.00390 0.01056 0.00666 2.92539 R8 2.84252 -0.00127 0.00548 -0.00312 0.00236 2.84487 R9 2.84921 -0.00053 0.00176 0.00168 0.00344 2.85266 R10 2.84607 -0.00061 0.00164 -0.00159 0.00005 2.84613 R11 2.86211 0.00109 -0.00297 0.01782 0.01485 2.87697 R12 2.73111 0.00034 -0.00134 -0.00729 -0.00863 2.72248 R13 2.06927 -0.00002 0.00740 0.01071 0.01811 2.08738 R14 2.06467 0.00104 0.00124 0.00821 0.00946 2.07413 R15 2.06851 -0.00036 0.00129 0.00069 0.00198 2.07049 R16 1.83048 0.00043 -0.00012 -0.00089 -0.00102 1.82947 R17 2.06201 -0.00004 -0.00045 -0.00066 -0.00111 2.06090 R18 2.06227 -0.00025 -0.00007 -0.00160 -0.00167 2.06060 R19 2.06406 0.00011 -0.00007 0.00081 0.00075 2.06481 R20 2.06133 -0.00054 -0.00229 -0.00616 -0.00845 2.05288 R21 2.06196 0.00041 -0.00074 0.00122 0.00048 2.06244 R22 2.05971 -0.00072 -0.00063 -0.01101 -0.01163 2.04807 R23 2.06515 0.00010 -0.00080 -0.00066 -0.00147 2.06368 R24 2.06267 -0.00004 -0.00003 -0.00164 -0.00167 2.06100 R25 2.05828 -0.00016 0.00107 0.00190 0.00297 2.06126 A1 2.01504 -0.00117 -0.00082 -0.02798 -0.02962 1.98542 A2 1.97095 0.00439 0.00149 0.03669 0.03737 2.00831 A3 2.29623 -0.00316 0.00045 -0.00662 -0.00699 2.28924 A4 1.92004 0.00404 0.00980 0.06281 0.07152 1.99156 A5 1.86219 -0.00023 0.01268 0.05205 0.06409 1.92628 A6 1.93367 -0.00166 -0.01560 -0.06611 -0.08001 1.85366 A7 1.95109 -0.00180 -0.00520 -0.02259 -0.03200 1.91908 A8 1.93461 -0.00160 -0.00321 -0.02747 -0.02993 1.90468 A9 1.86040 0.00113 0.00158 0.00054 0.00265 1.86305 A10 1.87050 0.00136 0.00166 0.00171 0.00367 1.87418 A11 1.96601 -0.00240 -0.01279 -0.00192 -0.01499 1.95102 A12 1.91578 0.00059 -0.00517 -0.00812 -0.01382 1.90196 A13 1.90180 -0.00005 0.01059 0.00186 0.01253 1.91433 A14 1.89798 -0.00025 0.00924 0.01884 0.02810 1.92607 A15 1.91030 0.00079 -0.00205 -0.01103 -0.01389 1.89641 A16 1.88028 0.00003 -0.00177 0.03457 0.03113 1.91141 A17 2.02487 -0.00099 -0.01041 -0.03582 -0.04608 1.97879 A18 1.82734 0.00201 0.01021 0.01539 0.02396 1.85130 A19 1.91756 0.00066 -0.00594 -0.02844 -0.03431 1.88325 A20 1.90417 -0.00195 0.01066 0.03034 0.03984 1.94401 A21 1.90525 0.00015 -0.00041 -0.00973 -0.00929 1.89596 A22 2.01474 0.00025 -0.00794 0.02582 0.01794 2.03268 A23 1.89379 0.00065 0.01428 0.03454 0.04907 1.94286 A24 1.81741 0.00207 -0.00756 -0.01197 -0.01945 1.79796 A25 1.86520 -0.00246 -0.00915 -0.04332 -0.05284 1.81236 A26 1.94347 -0.00096 0.00204 -0.01177 -0.00991 1.93356 A27 1.92915 0.00063 0.01014 0.00992 0.01952 1.94867 A28 1.86573 0.00020 -0.00550 -0.00849 -0.01399 1.85174 A29 1.90032 -0.00064 -0.00102 -0.01277 -0.01383 1.88649 A30 1.90242 -0.00080 0.00218 -0.00374 -0.00159 1.90083 A31 1.90976 -0.00045 -0.00008 -0.00401 -0.00411 1.90565 A32 1.91053 0.00056 -0.00207 0.00154 -0.00059 1.90994 A33 1.91662 0.00067 0.00009 0.01039 0.01045 1.92707 A34 1.92394 0.00064 0.00090 0.00821 0.00911 1.93304 A35 1.89801 0.00001 -0.00168 0.00826 0.00657 1.90458 A36 1.89480 0.00005 0.00697 0.00282 0.00975 1.90455 A37 1.91028 -0.00227 0.00005 -0.00148 -0.00149 1.90879 A38 1.92179 0.00003 -0.00616 -0.00870 -0.01485 1.90694 A39 1.91704 0.00049 -0.00214 -0.01159 -0.01376 1.90328 A40 1.92157 0.00163 0.00311 0.01086 0.01388 1.93545 A41 1.90184 0.00001 -0.00068 -0.00478 -0.00549 1.89635 A42 1.89335 -0.00012 0.00024 -0.00560 -0.00538 1.88797 A43 1.88254 -0.00136 -0.00323 -0.00463 -0.00789 1.87465 A44 1.91666 0.00019 0.00006 0.00462 0.00466 1.92132 A45 1.94940 0.00038 -0.00027 0.00562 0.00531 1.95471 A46 1.91884 0.00085 0.00383 0.00416 0.00797 1.92681 D1 -2.79708 0.00085 0.02119 0.04759 0.07091 -2.72616 D2 1.36653 0.00085 0.01462 0.00708 0.01930 1.38583 D3 -0.65186 0.00048 0.01335 0.01107 0.02466 -0.62720 D4 0.38621 -0.00037 0.00443 0.00279 0.00936 0.39557 D5 -1.73337 -0.00038 -0.00215 -0.03772 -0.04225 -1.77563 D6 2.53143 -0.00074 -0.00342 -0.03373 -0.03690 2.49453 D7 -1.36225 0.00132 0.04860 -0.05154 -0.00291 -1.36516 D8 2.76405 0.00114 0.06584 -0.01627 0.04974 2.81379 D9 0.66310 0.00008 0.06494 0.00605 0.07156 0.73466 D10 0.70334 0.00254 0.06738 0.04004 0.10654 0.80988 D11 -1.45355 0.00235 0.08462 0.07530 0.15919 -1.29435 D12 2.72869 0.00129 0.08372 0.09763 0.18101 2.90970 D13 2.77627 0.00172 0.06376 0.00768 0.07160 2.84787 D14 0.61938 0.00154 0.08100 0.04294 0.12425 0.74363 D15 -1.48157 0.00048 0.08010 0.06527 0.14607 -1.33550 D16 -2.72810 0.00054 0.04951 -0.03014 0.01924 -2.70886 D17 -0.63598 -0.00199 0.04313 -0.04336 -0.00017 -0.63614 D18 1.41920 0.00009 0.05742 -0.02215 0.03524 1.45444 D19 -0.63661 -0.00006 0.05616 -0.02786 0.02816 -0.60846 D20 1.45551 -0.00258 0.04977 -0.04108 0.00875 1.46426 D21 -2.77250 -0.00050 0.06407 -0.01987 0.04416 -2.72834 D22 1.49673 -0.00027 0.04039 -0.04919 -0.00882 1.48791 D23 -2.69433 -0.00279 0.03401 -0.06241 -0.02823 -2.72256 D24 -0.63916 -0.00071 0.04830 -0.04119 0.00718 -0.63198 D25 -0.97122 -0.00080 -0.01528 0.03427 0.01896 -0.95225 D26 1.11195 -0.00097 -0.01710 0.02643 0.00934 1.12129 D27 -3.06612 -0.00096 -0.01473 0.03174 0.01699 -3.04913 D28 -3.10332 0.00131 -0.00705 0.03447 0.02755 -3.07577 D29 -1.02015 0.00114 -0.00887 0.02664 0.01792 -1.00223 D30 1.08497 0.00115 -0.00650 0.03195 0.02557 1.11054 D31 1.09871 0.00053 -0.01561 0.03571 0.01997 1.11868 D32 -3.10131 0.00035 -0.01744 0.02788 0.01034 -3.09097 D33 -0.99619 0.00036 -0.01506 0.03318 0.01799 -0.97820 D34 -0.63638 -0.00114 -0.00983 -0.13748 -0.14715 -0.78353 D35 -2.72733 -0.00123 -0.00554 -0.13344 -0.13879 -2.86611 D36 1.45795 -0.00189 -0.01352 -0.14747 -0.16083 1.29713 D37 1.43692 -0.00097 -0.00832 -0.13530 -0.14368 1.29324 D38 -0.65403 -0.00105 -0.00403 -0.13127 -0.13531 -0.78934 D39 -2.75194 -0.00172 -0.01200 -0.14529 -0.15735 -2.90929 D40 -2.77280 -0.00083 0.00763 -0.11784 -0.11034 -2.88314 D41 1.41943 -0.00091 0.01192 -0.11380 -0.10198 1.31746 D42 -0.67847 -0.00158 0.00395 -0.12783 -0.12402 -0.80249 D43 -3.11027 0.00161 -0.02250 0.02087 -0.00168 -3.11194 D44 1.08678 0.00144 -0.02231 0.02134 -0.00102 1.08576 D45 -0.99098 0.00126 -0.02520 0.02209 -0.00314 -0.99413 D46 1.13171 -0.00022 -0.02687 0.01255 -0.01436 1.11735 D47 -0.95443 -0.00039 -0.02668 0.01302 -0.01370 -0.96813 D48 -3.03219 -0.00057 -0.02957 0.01377 -0.01583 -3.04802 D49 -0.94412 -0.00047 -0.04373 0.00559 -0.03806 -0.98219 D50 -3.03027 -0.00064 -0.04354 0.00606 -0.03740 -3.06767 D51 1.17516 -0.00083 -0.04643 0.00681 -0.03953 1.13563 D52 -3.07415 -0.00149 0.04475 0.00021 0.04534 -3.02881 D53 1.10131 -0.00068 0.03853 -0.02853 0.01078 1.11209 D54 -1.00706 0.00068 0.03072 -0.00622 0.02482 -0.98224 D55 -0.85333 -0.00228 0.02607 -0.04007 -0.01407 -0.86741 D56 -2.96105 -0.00146 0.01986 -0.06880 -0.04863 -3.00968 D57 1.21376 -0.00011 0.01205 -0.04649 -0.03460 1.17917 D58 1.23473 -0.00289 0.02853 -0.05055 -0.02265 1.21208 D59 -0.87299 -0.00208 0.02231 -0.07928 -0.05721 -0.93020 D60 -2.98136 -0.00072 0.01450 -0.05698 -0.04317 -3.02453 D61 -0.22342 -0.00112 -0.07425 -0.11288 -0.18649 -0.40991 D62 -2.36078 -0.00096 -0.05890 -0.10961 -0.16923 -2.53001 D63 1.83501 0.00094 -0.06813 -0.12356 -0.19160 1.64340 Item Value Threshold Converged? Maximum Force 0.004391 0.002500 NO RMS Force 0.001255 0.001667 YES Maximum Displacement 0.492400 0.010000 NO RMS Displacement 0.091821 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.608211 0.000000 3 N 4.702028 3.920035 0.000000 4 O 1.232496 2.387961 5.903545 0.000000 5 O 1.266034 2.431974 4.283633 2.275085 0.000000 6 C 2.631298 1.526895 2.610511 3.679131 2.823337 7 C 3.256161 2.490448 1.548049 4.431698 3.018065 8 O 3.895074 2.480436 2.896905 4.773288 4.248522 9 C 5.376301 4.926547 1.505441 6.593077 4.686708 10 C 5.082237 4.401047 1.509561 6.261598 4.601472 11 C 5.653836 4.533599 1.506106 6.772234 5.483903 12 H 2.241197 1.098555 4.086341 2.844524 3.040026 13 H 2.186635 1.099205 4.720133 2.504772 3.220281 14 H 2.677133 2.117871 2.969182 3.712394 2.633330 15 H 2.838688 2.667605 2.199210 4.049319 2.245527 16 H 3.650780 2.710427 2.088278 4.704847 3.624089 17 H 3.899049 2.407718 3.842511 4.560978 4.513198 18 H 5.420269 4.968657 2.115469 6.580964 4.813528 19 H 5.084563 4.954292 2.125880 6.295245 4.188676 20 H 6.420745 5.900703 2.131055 7.644551 5.721501 21 H 4.568240 4.205476 2.129186 5.732977 3.934367 22 H 6.111454 5.479891 2.132923 7.304490 5.529386 23 H 5.191489 4.283776 2.130353 6.286031 4.948331 24 H 6.629466 5.557150 2.124388 7.774444 6.362310 25 H 5.802210 4.697748 2.117179 6.875167 5.678143 26 H 5.470556 4.150040 2.107411 6.501836 5.515628 6 7 8 9 10 6 C 0.000000 7 C 1.522426 0.000000 8 O 1.440676 2.396197 0.000000 9 C 3.826094 2.460746 4.359417 0.000000 10 C 2.907426 2.531756 3.035882 2.464955 0.000000 11 C 3.307920 2.486156 2.963230 2.472268 2.449839 12 H 2.164064 2.625245 2.861391 4.990441 4.885753 13 H 2.153999 3.424885 2.617460 5.869155 5.005933 14 H 1.104592 2.182708 2.076643 4.087874 2.747803 15 H 2.078929 1.097581 3.297744 2.547735 2.998689 16 H 2.168426 1.095654 2.719997 2.808125 3.375137 17 H 1.945817 3.148047 0.968113 5.280260 3.963324 18 H 4.117427 2.607907 4.690757 1.090580 3.401440 19 H 3.944757 2.703833 4.748496 1.090425 2.666354 20 H 4.685693 3.420316 4.998848 1.092651 2.722713 21 H 2.841709 2.642529 3.364937 2.809683 1.086338 22 H 3.991967 3.456012 4.022517 2.578807 1.091396 23 H 2.766667 2.878870 2.437146 3.394245 1.083793 24 H 4.238624 3.435893 3.804248 2.728202 2.634476 25 H 3.741198 2.706090 3.532037 2.650352 3.391218 26 H 2.952397 2.649683 2.179636 3.398811 2.689732 11 12 13 14 15 11 C 0.000000 12 H 4.467433 0.000000 13 H 5.179604 1.763772 0.000000 14 H 3.926038 3.033118 2.549518 0.000000 15 H 3.416494 2.896576 3.710308 2.381093 0.000000 16 H 2.435890 2.380075 3.629769 3.091027 1.814528 17 H 3.833412 2.780571 2.143102 2.520674 3.957552 18 H 2.719692 4.803039 5.971694 4.590969 2.656869 19 H 3.412467 5.164916 5.927020 3.969888 2.363361 20 H 2.671270 5.973612 6.787040 4.891609 3.613785 21 H 3.381015 4.857187 4.827150 2.332594 2.743787 22 H 2.806995 5.919097 6.095289 3.811147 3.847743 23 H 2.565115 4.817652 4.672425 2.627262 3.560720 24 H 1.092052 5.549383 6.170991 4.698483 4.264070 25 H 1.090637 4.380413 5.420077 4.532572 3.559440 26 H 1.090769 4.131355 4.595267 3.629044 3.716968 16 17 18 19 20 16 H 0.000000 17 H 3.341635 0.000000 18 H 2.546098 5.540033 0.000000 19 H 3.291724 5.635674 1.780348 0.000000 20 H 3.722212 5.953296 1.792902 1.796486 0.000000 21 H 3.673096 4.199175 3.747615 2.575210 3.249406 22 H 4.197092 4.953038 3.614539 2.812906 2.386692 23 H 3.635635 3.293016 4.215440 3.702387 3.630366 24 H 3.485062 4.681269 3.133289 3.696477 2.469233 25 H 2.218937 4.295691 2.439280 3.663175 2.931860 26 H 2.609950 2.958455 3.665967 4.213016 3.685654 21 22 23 24 25 21 H 0.000000 22 H 1.775789 0.000000 23 H 1.767286 1.791487 0.000000 24 H 3.679002 2.554308 2.782394 0.000000 25 H 4.210460 3.742633 3.603436 1.788868 0.000000 26 H 3.583245 3.246766 2.358450 1.809608 1.791241 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.773256 -0.451213 -0.017834 2 6 0 1.817714 0.783765 -0.402688 3 7 0 -1.926864 -0.322360 -0.054402 4 8 0 3.974909 -0.206298 -0.140694 5 8 0 2.171184 -1.492307 0.377734 6 6 0 0.440092 0.734626 0.253932 7 6 0 -0.442712 -0.257970 -0.489837 8 8 0 -0.234700 2.007468 0.262677 9 6 0 -2.443317 -1.688938 -0.417849 10 6 0 -2.085558 -0.096997 1.429781 11 6 0 -2.699234 0.741935 -0.788621 12 1 0 1.710699 0.858961 -1.493429 13 1 0 2.341935 1.691762 -0.072557 14 1 0 0.610305 0.418274 1.298475 15 1 0 0.059934 -1.221754 -0.337680 16 1 0 -0.508334 0.000385 -1.552571 17 1 0 0.458898 2.679455 0.194875 18 1 0 -2.255009 -1.850681 -1.479801 19 1 0 -1.904019 -2.436843 0.164236 20 1 0 -3.514929 -1.734944 -0.209484 21 1 0 -1.338142 -0.680186 1.960244 22 1 0 -3.080916 -0.423067 1.736515 23 1 0 -1.937509 0.953465 1.651634 24 1 0 -3.738722 0.711815 -0.455248 25 1 0 -2.642076 0.528043 -1.856549 26 1 0 -2.226660 1.699685 -0.566887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9732747 0.5842728 0.5108645 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.7128627233 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.118235152 A.U. after 13 cycles Convg = 0.7368D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.019652253 RMS 0.003720761 Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.66D-02 RLast= 6.78D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -0.74743 0.00180 0.00234 0.00266 0.00312 Eigenvalues --- 0.00548 0.00829 0.01387 0.02162 0.03969 Eigenvalues --- 0.04217 0.04636 0.04742 0.04847 0.04919 Eigenvalues --- 0.05582 0.05749 0.05774 0.05854 0.05924 Eigenvalues --- 0.05941 0.06041 0.06204 0.06754 0.07097 Eigenvalues --- 0.08677 0.09734 0.10800 0.12795 0.13354 Eigenvalues --- 0.15348 0.15775 0.15940 0.15978 0.15996 Eigenvalues --- 0.16002 0.16006 0.16077 0.16090 0.16470 Eigenvalues --- 0.16538 0.18389 0.19323 0.23772 0.25172 Eigenvalues --- 0.26299 0.26724 0.30161 0.31291 0.31619 Eigenvalues --- 0.32523 0.33517 0.33847 0.34227 0.34271 Eigenvalues --- 0.34335 0.34347 0.34379 0.34392 0.34396 Eigenvalues --- 0.34477 0.34481 0.34491 0.34559 0.35044 Eigenvalues --- 0.35284 0.40869 0.43174 0.51383 0.60200 Eigenvalues --- 0.94058 0.979431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.747426 Eigenvector: 1 R1 -0.11936 R2 0.03866 R3 0.07691 R4 0.03519 R5 0.01318 R6 -0.00189 R7 -0.05220 R8 -0.08292 R9 -0.04364 R10 -0.03892 R11 -0.02529 R12 0.11440 R13 -0.14488 R14 -0.01448 R15 -0.02736 R16 0.00022 R17 0.00484 R18 0.00206 R19 0.00251 R20 0.03973 R21 0.01992 R22 0.05259 R23 0.01023 R24 0.01219 R25 -0.02383 A1 0.11288 A2 -0.09987 A3 -0.01226 A4 -0.20179 A5 -0.03024 A6 0.15737 A7 0.09909 A8 0.00907 A9 -0.02160 A10 0.11276 A11 -0.18938 A12 0.06114 A13 -0.00422 A14 -0.07716 A15 0.09437 A16 -0.19415 A17 0.08825 A18 0.13446 A19 0.14607 A20 -0.17011 A21 -0.01304 A22 -0.11611 A23 -0.07407 A24 0.20185 A25 0.00418 A26 -0.01145 A27 -0.00894 A28 0.03702 A29 -0.00611 A30 -0.03986 A31 -0.01404 A32 0.02637 A33 0.01403 A34 0.01807 A35 -0.03913 A36 -0.02855 A37 -0.13074 A38 0.05916 A39 0.05731 A40 0.08039 A41 -0.00705 A42 0.00127 A43 -0.04578 A44 0.00607 A45 0.00712 A46 0.03619 D1 -0.02457 D2 0.02022 D3 -0.02562 D4 0.00969 D5 0.05448 D6 0.00864 D7 0.28478 D8 0.17745 D9 0.05502 D10 0.17198 D11 0.06465 D12 -0.05778 D13 0.20782 D14 0.10049 D15 -0.02194 D16 0.04135 D17 -0.09442 D18 -0.02378 D19 -0.00397 D20 -0.13974 D21 -0.06910 D22 0.03500 D23 -0.10077 D24 -0.03013 D25 -0.07631 D26 -0.07061 D27 -0.08149 D28 0.08696 D29 0.09266 D30 0.08177 D31 0.02112 D32 0.02683 D33 0.01594 D34 -0.04260 D35 -0.07426 D36 -0.07395 D37 -0.02405 D38 -0.05571 D39 -0.05540 D40 -0.06273 D41 -0.09438 D42 -0.09408 D43 0.10376 D44 0.09976 D45 0.08144 D46 -0.02496 D47 -0.02897 D48 -0.04729 D49 -0.03205 D50 -0.03605 D51 -0.05438 D52 -0.24674 D53 -0.08432 D54 -0.07041 D55 -0.16568 D56 -0.00327 D57 0.01065 D58 -0.18992 D59 -0.02750 D60 -0.01359 D61 -0.07085 D62 0.01510 D63 0.14173 Cosine: 0.413 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06177415 RMS(Int)= 0.00141118 Iteration 2 RMS(Cart)= 0.00218643 RMS(Int)= 0.00019800 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00019799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019799 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03908 -0.00907 0.00000 -0.01007 -0.01007 3.02901 R2 2.32908 0.00649 0.00000 0.00517 0.00517 2.33425 R3 2.39246 -0.00135 0.00000 0.00441 0.00441 2.39686 R4 2.88541 -0.00483 0.00000 -0.00408 -0.00408 2.88134 R5 2.07597 0.00084 0.00000 0.00209 0.00209 2.07806 R6 2.07720 -0.00038 0.00000 -0.00134 -0.00134 2.07585 R7 2.92539 -0.00193 0.00000 -0.00402 -0.00402 2.92137 R8 2.84487 -0.00284 0.00000 -0.00698 -0.00698 2.83789 R9 2.85266 -0.00338 0.00000 -0.00724 -0.00724 2.84542 R10 2.84613 0.00015 0.00000 -0.00021 -0.00021 2.84592 R11 2.87697 -0.00445 0.00000 -0.01478 -0.01478 2.86218 R12 2.72248 0.00687 0.00000 0.01503 0.01503 2.73752 R13 2.08738 -0.00460 0.00000 -0.01369 -0.01369 2.07368 R14 2.07413 0.00086 0.00000 -0.00110 -0.00110 2.07303 R15 2.07049 -0.00208 0.00000 -0.00454 -0.00454 2.06594 R16 1.82947 0.00175 0.00000 0.00215 0.00215 1.83162 R17 2.06090 0.00040 0.00000 0.00092 0.00092 2.06182 R18 2.06060 0.00009 0.00000 0.00038 0.00038 2.06099 R19 2.06481 -0.00024 0.00000 -0.00048 -0.00048 2.06433 R20 2.05288 0.00318 0.00000 0.00743 0.00743 2.06032 R21 2.06244 0.00061 0.00000 0.00141 0.00141 2.06385 R22 2.04807 0.00341 0.00000 0.00883 0.00883 2.05691 R23 2.06368 0.00047 0.00000 0.00148 0.00148 2.06516 R24 2.06100 0.00049 0.00000 0.00133 0.00133 2.06233 R25 2.06126 -0.00156 0.00000 -0.00355 -0.00355 2.05771 A1 1.98542 0.00725 0.00000 0.02152 0.02140 2.00682 A2 2.00831 -0.01295 0.00000 -0.02579 -0.02591 1.98240 A3 2.28924 0.00576 0.00000 0.00483 0.00471 2.29394 A4 1.99156 -0.01965 0.00000 -0.05016 -0.05024 1.94131 A5 1.92628 0.00242 0.00000 -0.01825 -0.01837 1.90791 A6 1.85366 0.00974 0.00000 0.03842 0.03876 1.89242 A7 1.91908 0.00766 0.00000 0.02245 0.02154 1.94062 A8 1.90468 0.00331 0.00000 0.01022 0.01057 1.91525 A9 1.86305 -0.00246 0.00000 0.00118 0.00107 1.86412 A10 1.87418 0.00145 0.00000 -0.00004 -0.00000 1.87418 A11 1.95102 -0.00217 0.00000 0.00382 0.00375 1.95477 A12 1.90196 0.00150 0.00000 0.00766 0.00758 1.90954 A13 1.91433 -0.00040 0.00000 -0.00427 -0.00424 1.91009 A14 1.92607 -0.00222 0.00000 -0.01679 -0.01676 1.90932 A15 1.89641 0.00176 0.00000 0.00910 0.00900 1.90541 A16 1.91141 -0.01116 0.00000 -0.03723 -0.03763 1.87379 A17 1.97879 0.00359 0.00000 0.02341 0.02361 2.00241 A18 1.85130 0.00449 0.00000 0.00571 0.00458 1.85589 A19 1.88325 0.00833 0.00000 0.02590 0.02631 1.90956 A20 1.94401 -0.00396 0.00000 -0.02855 -0.02890 1.91511 A21 1.89596 -0.00156 0.00000 0.00937 0.00942 1.90538 A22 2.03268 -0.00255 0.00000 -0.01224 -0.01223 2.02045 A23 1.94286 -0.00437 0.00000 -0.01788 -0.01778 1.92508 A24 1.79796 0.00595 0.00000 0.01982 0.01984 1.81780 A25 1.81236 0.00394 0.00000 0.02754 0.02751 1.83988 A26 1.93356 -0.00195 0.00000 -0.00739 -0.00734 1.92622 A27 1.94867 -0.00146 0.00000 -0.01239 -0.01231 1.93636 A28 1.85174 0.00282 0.00000 0.01292 0.01292 1.86466 A29 1.88649 0.00122 0.00000 0.00731 0.00730 1.89380 A30 1.90083 -0.00102 0.00000 -0.00308 -0.00308 1.89775 A31 1.90565 0.00029 0.00000 0.00179 0.00178 1.90743 A32 1.90994 0.00016 0.00000 0.00051 0.00052 1.91046 A33 1.92707 -0.00064 0.00000 -0.00415 -0.00417 1.92291 A34 1.93304 0.00001 0.00000 -0.00213 -0.00213 1.93091 A35 1.90458 -0.00162 0.00000 -0.00606 -0.00608 1.89850 A36 1.90455 -0.00157 0.00000 -0.00678 -0.00681 1.89774 A37 1.90879 -0.00289 0.00000 -0.00917 -0.00921 1.89959 A38 1.90694 0.00195 0.00000 0.00818 0.00817 1.91511 A39 1.90328 0.00224 0.00000 0.01100 0.01098 1.91425 A40 1.93545 0.00184 0.00000 0.00269 0.00263 1.93808 A41 1.89635 0.00032 0.00000 0.00414 0.00413 1.90048 A42 1.88797 0.00104 0.00000 0.00467 0.00467 1.89264 A43 1.87465 0.00008 0.00000 0.00021 0.00020 1.87485 A44 1.92132 -0.00064 0.00000 -0.00330 -0.00331 1.91801 A45 1.95471 -0.00030 0.00000 -0.00121 -0.00121 1.95350 A46 1.92681 -0.00042 0.00000 -0.00402 -0.00402 1.92279 D1 -2.72616 -0.00183 0.00000 -0.01642 -0.01585 -2.74201 D2 1.38583 0.00091 0.00000 0.00616 0.00571 1.39154 D3 -0.62720 -0.00274 0.00000 -0.00722 -0.00735 -0.63455 D4 0.39557 0.00102 0.00000 0.00902 0.00960 0.40517 D5 -1.77563 0.00377 0.00000 0.03161 0.03116 -1.74447 D6 2.49453 0.00011 0.00000 0.01823 0.01810 2.51263 D7 -1.36516 0.00936 0.00000 0.05499 0.05500 -1.31015 D8 2.81379 0.00427 0.00000 0.03278 0.03301 2.84680 D9 0.73466 0.00120 0.00000 0.00415 0.00416 0.73882 D10 0.80988 0.00392 0.00000 0.01097 0.01074 0.82063 D11 -1.29435 -0.00117 0.00000 -0.01124 -0.01126 -1.30561 D12 2.90970 -0.00424 0.00000 -0.03987 -0.04010 2.86959 D13 2.84787 0.00725 0.00000 0.03117 0.03118 2.87905 D14 0.74363 0.00216 0.00000 0.00896 0.00918 0.75281 D15 -1.33550 -0.00090 0.00000 -0.01966 -0.01967 -1.35517 D16 -2.70886 -0.00053 0.00000 0.00390 0.00385 -2.70502 D17 -0.63614 -0.00055 0.00000 0.01771 0.01775 -0.61839 D18 1.45444 -0.00094 0.00000 0.00587 0.00587 1.46031 D19 -0.60846 -0.00138 0.00000 0.00091 0.00086 -0.60760 D20 1.46426 -0.00139 0.00000 0.01471 0.01476 1.47902 D21 -2.72834 -0.00178 0.00000 0.00287 0.00288 -2.72546 D22 1.48791 0.00045 0.00000 0.01972 0.01967 1.50758 D23 -2.72256 0.00044 0.00000 0.03353 0.03358 -2.68898 D24 -0.63198 0.00005 0.00000 0.02169 0.02169 -0.61028 D25 -0.95225 -0.00112 0.00000 -0.00629 -0.00630 -0.95855 D26 1.12129 -0.00081 0.00000 -0.00323 -0.00325 1.11804 D27 -3.04913 -0.00124 0.00000 -0.00663 -0.00665 -3.05579 D28 -3.07577 0.00085 0.00000 -0.00840 -0.00836 -3.08413 D29 -1.00223 0.00116 0.00000 -0.00534 -0.00531 -1.00753 D30 1.11054 0.00074 0.00000 -0.00874 -0.00871 1.10182 D31 1.11868 0.00031 0.00000 -0.00648 -0.00650 1.11218 D32 -3.09097 0.00062 0.00000 -0.00342 -0.00344 -3.09441 D33 -0.97820 0.00019 0.00000 -0.00683 -0.00685 -0.98505 D34 -0.78353 -0.00019 0.00000 0.04068 0.04068 -0.74285 D35 -2.86611 -0.00066 0.00000 0.03836 0.03837 -2.82774 D36 1.29713 -0.00015 0.00000 0.04498 0.04497 1.34209 D37 1.29324 -0.00000 0.00000 0.04025 0.04026 1.33350 D38 -0.78934 -0.00048 0.00000 0.03793 0.03795 -0.75139 D39 -2.90929 0.00004 0.00000 0.04454 0.04454 -2.86474 D40 -2.88314 -0.00187 0.00000 0.02275 0.02273 -2.86041 D41 1.31746 -0.00235 0.00000 0.02043 0.02043 1.33788 D42 -0.80249 -0.00183 0.00000 0.02705 0.02702 -0.77547 D43 -3.11194 0.00096 0.00000 0.00352 0.00349 -3.10846 D44 1.08576 0.00095 0.00000 0.00244 0.00241 1.08816 D45 -0.99413 0.00083 0.00000 0.00456 0.00452 -0.98960 D46 1.11735 -0.00041 0.00000 0.00876 0.00876 1.12611 D47 -0.96813 -0.00043 0.00000 0.00768 0.00768 -0.96046 D48 -3.04802 -0.00054 0.00000 0.00980 0.00979 -3.03823 D49 -0.98219 0.00032 0.00000 0.01850 0.01854 -0.96365 D50 -3.06767 0.00031 0.00000 0.01742 0.01746 -3.05021 D51 1.13563 0.00019 0.00000 0.01954 0.01958 1.15521 D52 -3.02881 -0.00629 0.00000 0.01627 0.01659 -3.01223 D53 1.11209 -0.00212 0.00000 0.02590 0.02630 1.13840 D54 -0.98224 -0.00170 0.00000 0.02827 0.02866 -0.95358 D55 -0.86741 -0.00351 0.00000 0.03845 0.03841 -0.82900 D56 -3.00968 0.00066 0.00000 0.04807 0.04812 -2.96156 D57 1.17917 0.00108 0.00000 0.05045 0.05048 1.22965 D58 1.21208 -0.00252 0.00000 0.04940 0.04896 1.26104 D59 -0.93020 0.00165 0.00000 0.05903 0.05868 -0.87152 D60 -3.02453 0.00207 0.00000 0.06141 0.06104 -2.96349 D61 -0.40991 -0.00464 0.00000 -0.04068 -0.04045 -0.45035 D62 -2.53001 0.00130 0.00000 -0.02688 -0.02700 -2.55701 D63 1.64340 0.00210 0.00000 -0.01312 -0.01323 1.63017 Item Value Threshold Converged? Maximum Force 0.019652 0.002500 NO RMS Force 0.003721 0.001667 NO Maximum Displacement 0.291325 0.010000 NO RMS Displacement 0.062430 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.602880 0.000000 3 N 4.572402 3.879700 0.000000 4 O 1.235234 2.401550 5.791190 0.000000 5 O 1.268366 2.409302 4.061619 2.282129 0.000000 6 C 2.581465 1.524737 2.592171 3.656528 2.724531 7 C 3.122093 2.448870 1.545924 4.315813 2.802128 8 O 3.882808 2.504270 2.890117 4.809126 4.167316 9 C 5.220695 4.882043 1.501747 6.435080 4.434072 10 C 4.989185 4.377924 1.505731 6.185567 4.432833 11 C 5.543903 4.504118 1.505995 6.693726 5.275386 12 H 2.223628 1.099662 4.053201 2.847438 2.994342 13 H 2.211129 1.098495 4.701092 2.563231 3.230521 14 H 2.615574 2.114267 2.943909 3.669348 2.531833 15 H 2.707635 2.656934 2.184023 3.915862 2.016725 16 H 3.490925 2.638975 2.100365 4.562557 3.391170 17 H 3.937905 2.463531 3.839413 4.658095 4.488491 18 H 5.261595 4.929424 2.117981 6.415617 4.556004 19 H 4.926095 4.911560 2.120552 6.119561 3.942098 20 H 6.269346 5.857215 2.128932 7.492828 5.473353 21 H 4.455818 4.156605 2.124317 5.622936 3.771492 22 H 5.999978 5.452478 2.125147 7.207603 5.332586 23 H 5.162675 4.297515 2.123772 6.288186 4.850444 24 H 6.519200 5.528182 2.127898 7.694533 6.151311 25 H 5.685052 4.672976 2.121036 6.785477 5.457591 26 H 5.392256 4.129041 2.106094 6.465931 5.348097 6 7 8 9 10 6 C 0.000000 7 C 1.514602 0.000000 8 O 1.448631 2.418852 0.000000 9 C 3.807298 2.456065 4.354303 0.000000 10 C 2.888990 2.530040 2.994982 2.455123 0.000000 11 C 3.308899 2.491028 2.992307 2.454668 2.454516 12 H 2.178573 2.599337 2.909864 4.954883 4.867373 13 H 2.159326 3.399573 2.659540 5.840405 5.001788 14 H 1.097345 2.149473 2.084876 4.045051 2.740180 15 H 2.093046 1.097001 3.325891 2.520092 2.991193 16 H 2.154443 1.093249 2.761833 2.821119 3.381065 17 H 1.962491 3.177522 0.969251 5.282143 3.920739 18 H 4.112607 2.613089 4.712629 1.091069 3.396860 19 H 3.922518 2.695206 4.733553 1.090627 2.655953 20 H 4.665231 3.416699 4.986440 1.092399 2.709798 21 H 2.790034 2.621737 3.287429 2.817207 1.090272 22 H 3.973667 3.446236 3.994676 2.546889 1.092145 23 H 2.779698 2.895141 2.397683 3.380642 1.088468 24 H 4.234661 3.441254 3.813965 2.716265 2.637519 25 H 3.755073 2.718358 3.593221 2.630479 3.395496 26 H 2.961824 2.654130 2.218994 3.383169 2.705839 11 12 13 14 15 11 C 0.000000 12 H 4.434616 0.000000 13 H 5.183794 1.764791 0.000000 14 H 3.934225 3.035926 2.563400 0.000000 15 H 3.405107 2.901427 3.702092 2.348804 0.000000 16 H 2.454906 2.314082 3.580298 3.055085 1.804450 17 H 3.864598 2.868716 2.216320 2.532980 3.999656 18 H 2.702050 4.771816 5.948097 4.555356 2.636619 19 H 3.398288 5.135061 5.891977 3.913728 2.332262 20 H 2.654057 5.937316 6.762440 4.853662 3.586544 21 H 3.382104 4.819639 4.783990 2.275428 2.727160 22 H 2.818057 5.895152 6.093349 3.799262 3.817174 23 H 2.553949 4.825270 4.710221 2.684784 3.583482 24 H 1.092834 5.517438 6.175724 4.705210 4.251585 25 H 1.091339 4.352420 5.429342 4.540043 3.548821 26 H 1.088892 4.098780 4.612445 3.664715 3.715925 16 17 18 19 20 16 H 0.000000 17 H 3.391971 0.000000 18 H 2.569755 5.573770 0.000000 19 H 3.295977 5.627078 1.781237 0.000000 20 H 3.739929 5.945691 1.790498 1.795121 0.000000 21 H 3.657741 4.116312 3.755174 2.584215 3.260846 22 H 4.201731 4.921924 3.587719 2.772463 2.351676 23 H 3.648107 3.250118 4.207711 3.698885 3.603253 24 H 3.507991 4.691561 3.120168 3.686721 2.454772 25 H 2.252222 4.366588 2.415341 3.645784 2.911851 26 H 2.612968 2.993144 3.647660 4.202894 3.670277 21 22 23 24 25 21 H 0.000000 22 H 1.784750 0.000000 23 H 1.781209 1.797576 0.000000 24 H 3.687074 2.569576 2.755473 0.000000 25 H 4.211376 3.744949 3.598095 1.788007 0.000000 26 H 3.587763 3.276564 2.364250 1.807960 1.787772 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.700574 -0.455645 -0.006315 2 6 0 1.818626 0.817718 -0.418551 3 7 0 -1.869822 -0.328133 -0.051872 4 8 0 3.920853 -0.305846 -0.125827 5 8 0 2.010595 -1.446761 0.381461 6 6 0 0.451404 0.783964 0.255533 7 6 0 -0.381442 -0.256822 -0.463599 8 8 0 -0.254923 2.048730 0.257002 9 6 0 -2.353374 -1.717009 -0.355918 10 6 0 -2.064301 -0.039249 1.413034 11 6 0 -2.661098 0.665301 -0.861189 12 1 0 1.721260 0.853726 -1.513302 13 1 0 2.358243 1.725985 -0.117628 14 1 0 0.625882 0.467472 1.291659 15 1 0 0.114558 -1.215019 -0.265471 16 1 0 -0.410544 -0.046203 -1.535973 17 1 0 0.416783 2.745473 0.204011 18 1 0 -2.151767 -1.931678 -1.406491 19 1 0 -1.807077 -2.423088 0.270563 20 1 0 -3.426065 -1.776975 -0.158245 21 1 0 -1.287541 -0.554606 1.978493 22 1 0 -3.046748 -0.407894 1.715819 23 1 0 -1.983223 1.034290 1.573351 24 1 0 -3.705098 0.631840 -0.539895 25 1 0 -2.587655 0.389070 -1.914433 26 1 0 -2.216791 1.646007 -0.698416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9484187 0.6098657 0.5285937 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.6469877612 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.120711229 A.U. after 13 cycles Convg = 0.6605D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003117584 RMS 0.000982870 Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.09D-01 RLast= 2.43D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -1.39610 0.00182 0.00234 0.00266 0.00314 Eigenvalues --- 0.00558 0.00826 0.01409 0.02502 0.04153 Eigenvalues --- 0.04421 0.04615 0.04695 0.04916 0.05143 Eigenvalues --- 0.05585 0.05769 0.05829 0.05880 0.05898 Eigenvalues --- 0.05934 0.06037 0.06115 0.06624 0.07194 Eigenvalues --- 0.08590 0.09399 0.11216 0.12553 0.13146 Eigenvalues --- 0.15268 0.15744 0.15915 0.15961 0.15998 Eigenvalues --- 0.16002 0.16005 0.16073 0.16118 0.16468 Eigenvalues --- 0.16559 0.18331 0.20478 0.23579 0.25638 Eigenvalues --- 0.26370 0.26754 0.30530 0.31269 0.31577 Eigenvalues --- 0.32835 0.33532 0.33785 0.34227 0.34259 Eigenvalues --- 0.34338 0.34366 0.34378 0.34394 0.34396 Eigenvalues --- 0.34475 0.34484 0.34512 0.34560 0.35046 Eigenvalues --- 0.35194 0.41768 0.45937 0.51375 0.59797 Eigenvalues --- 0.93369 0.979771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.396095 Eigenvector: 1 R1 -0.05090 R2 -0.01117 R3 0.10336 R4 0.10393 R5 0.00700 R6 0.00237 R7 -0.04164 R8 -0.07419 R9 -0.01577 R10 -0.05325 R11 0.02727 R12 0.06537 R13 -0.13240 R14 -0.02859 R15 -0.01028 R16 -0.01909 R17 0.00148 R18 0.00172 R19 0.00626 R20 0.01243 R21 0.01833 R22 0.02635 R23 0.00759 R24 0.00974 R25 -0.01250 A1 0.05615 A2 0.02673 A3 -0.08293 A4 -0.02323 A5 -0.06875 A6 0.08785 A7 0.03106 A8 -0.02676 A9 0.00255 A10 0.13315 A11 -0.22793 A12 0.06511 A13 -0.00156 A14 -0.07353 A15 0.10482 A16 -0.11612 A17 0.06998 A18 0.11592 A19 0.09135 A20 -0.17984 A21 0.00334 A22 -0.11492 A23 -0.04365 A24 0.19455 A25 -0.05407 A26 0.00968 A27 0.01043 A28 0.01041 A29 -0.02472 A30 -0.04045 A31 -0.02308 A32 0.03390 A33 0.02797 A34 0.02436 A35 -0.03207 A36 -0.01847 A37 -0.13914 A38 0.05418 A39 0.04690 A40 0.08404 A41 -0.01449 A42 -0.01279 A43 -0.06221 A44 0.01731 A45 0.01346 A46 0.05522 D1 -0.00828 D2 0.01567 D3 0.00133 D4 0.00032 D5 0.02426 D6 0.00992 D7 0.26606 D8 0.18881 D9 0.05916 D10 0.18345 D11 0.10621 D12 -0.02345 D13 0.18876 D14 0.11151 D15 -0.01814 D16 0.06414 D17 -0.12048 D18 -0.02014 D19 0.01261 D20 -0.17201 D21 -0.07167 D22 0.03997 D23 -0.14465 D24 -0.04431 D25 -0.08903 D26 -0.08558 D27 -0.09451 D28 0.10703 D29 0.11048 D30 0.10155 D31 0.02452 D32 0.02797 D33 0.01904 D34 -0.05538 D35 -0.09131 D36 -0.09864 D37 -0.03320 D38 -0.06913 D39 -0.07647 D40 -0.06041 D41 -0.09634 D42 -0.10367 D43 0.12786 D44 0.12284 D45 0.09885 D46 -0.02810 D47 -0.03313 D48 -0.05711 D49 -0.04529 D50 -0.05032 D51 -0.07430 D52 -0.24950 D53 -0.08122 D54 -0.06709 D55 -0.18121 D56 -0.01292 D57 0.00121 D58 -0.23083 D59 -0.06255 D60 -0.04842 D61 -0.03437 D62 0.00024 D63 0.16247 Cosine: 0.396 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92905 0.07095 Cosine: 0.986 > 0.970 Length: 1.028 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.06149927 RMS(Int)= 0.00115836 Iteration 2 RMS(Cart)= 0.00186734 RMS(Int)= 0.00001719 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00001717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001717 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02901 -0.00131 0.00071 -0.00177 -0.00105 3.02795 R2 2.33425 0.00006 -0.00037 0.00114 0.00078 2.33503 R3 2.39686 -0.00059 -0.00031 -0.00122 -0.00153 2.39533 R4 2.88134 0.00093 0.00029 -0.00116 -0.00087 2.88047 R5 2.07806 -0.00019 -0.00015 -0.00046 -0.00061 2.07745 R6 2.07585 0.00003 0.00010 0.00003 0.00012 2.07598 R7 2.92137 0.00072 0.00029 -0.00080 -0.00051 2.92086 R8 2.83789 -0.00033 0.00050 0.00220 0.00270 2.84059 R9 2.84542 -0.00048 0.00051 -0.00214 -0.00163 2.84379 R10 2.84592 -0.00017 0.00001 0.00191 0.00193 2.84785 R11 2.86218 0.00205 0.00105 0.00186 0.00291 2.86510 R12 2.73752 -0.00071 -0.00107 -0.00214 -0.00321 2.73431 R13 2.07368 -0.00058 0.00097 0.00194 0.00292 2.07660 R14 2.07303 0.00003 0.00008 0.00090 0.00098 2.07401 R15 2.06594 0.00012 0.00032 0.00053 0.00086 2.06680 R16 1.83162 0.00034 -0.00015 0.00083 0.00068 1.83230 R17 2.06182 0.00004 -0.00007 0.00012 0.00006 2.06188 R18 2.06099 0.00008 -0.00003 0.00033 0.00030 2.06129 R19 2.06433 0.00007 0.00003 -0.00018 -0.00015 2.06419 R20 2.06032 0.00014 -0.00053 0.00127 0.00074 2.06106 R21 2.06385 -0.00002 -0.00010 -0.00077 -0.00087 2.06298 R22 2.05691 -0.00007 -0.00063 0.00026 -0.00037 2.05654 R23 2.06516 0.00006 -0.00010 -0.00004 -0.00014 2.06501 R24 2.06233 -0.00001 -0.00009 -0.00036 -0.00046 2.06188 R25 2.05771 -0.00004 0.00025 0.00016 0.00041 2.05812 A1 2.00682 0.00030 -0.00152 -0.00006 -0.00158 2.00525 A2 1.98240 0.00271 0.00184 0.00136 0.00320 1.98560 A3 2.29394 -0.00301 -0.00033 -0.00135 -0.00168 2.29226 A4 1.94131 0.00040 0.00356 -0.00548 -0.00192 1.93939 A5 1.90791 -0.00076 0.00130 -0.00615 -0.00486 1.90306 A6 1.89242 0.00058 -0.00275 0.00725 0.00447 1.89689 A7 1.94062 -0.00027 -0.00153 -0.00115 -0.00263 1.93799 A8 1.91525 -0.00021 -0.00075 0.00444 0.00367 1.91892 A9 1.86412 0.00028 -0.00008 0.00161 0.00155 1.86567 A10 1.87418 0.00095 0.00000 -0.00798 -0.00797 1.86621 A11 1.95477 -0.00137 -0.00027 0.00935 0.00907 1.96384 A12 1.90954 0.00072 -0.00054 0.00392 0.00335 1.91290 A13 1.91009 -0.00059 0.00030 -0.00342 -0.00310 1.90699 A14 1.90932 -0.00057 0.00119 -0.00317 -0.00198 1.90733 A15 1.90541 0.00084 -0.00064 0.00094 0.00027 1.90569 A16 1.87379 0.00102 0.00267 0.00195 0.00465 1.87843 A17 2.00241 0.00004 -0.00168 0.00225 0.00056 2.00296 A18 1.85589 0.00032 -0.00033 -0.00542 -0.00566 1.85022 A19 1.90956 -0.00020 -0.00187 -0.00127 -0.00317 1.90639 A20 1.91511 -0.00197 0.00205 -0.00069 0.00139 1.91650 A21 1.90538 0.00067 -0.00067 0.00299 0.00231 1.90770 A22 2.02045 0.00106 0.00087 0.00692 0.00778 2.02823 A23 1.92508 -0.00139 0.00126 -0.00940 -0.00818 1.91690 A24 1.81780 0.00198 -0.00141 0.00079 -0.00067 1.81714 A25 1.83988 -0.00083 -0.00195 0.00803 0.00610 1.84598 A26 1.92622 -0.00077 0.00052 0.00208 0.00259 1.92880 A27 1.93636 -0.00008 0.00087 -0.00957 -0.00873 1.92763 A28 1.86466 -0.00053 -0.00092 -0.00200 -0.00292 1.86174 A29 1.89380 0.00026 -0.00052 0.00485 0.00432 1.89812 A30 1.89775 -0.00007 0.00022 0.00288 0.00310 1.90085 A31 1.90743 0.00019 -0.00013 0.00238 0.00225 1.90968 A32 1.91046 -0.00002 -0.00004 -0.00228 -0.00233 1.90813 A33 1.92291 -0.00016 0.00030 -0.00383 -0.00354 1.91937 A34 1.93091 -0.00019 0.00015 -0.00372 -0.00357 1.92734 A35 1.89850 -0.00054 0.00043 -0.00292 -0.00249 1.89601 A36 1.89774 -0.00042 0.00048 -0.00213 -0.00165 1.89609 A37 1.89959 -0.00100 0.00065 0.00359 0.00425 1.90383 A38 1.91511 0.00062 -0.00058 0.00120 0.00062 1.91573 A39 1.91425 0.00054 -0.00078 0.00285 0.00207 1.91633 A40 1.93808 0.00074 -0.00019 -0.00264 -0.00282 1.93526 A41 1.90048 0.00023 -0.00029 0.00154 0.00124 1.90172 A42 1.89264 -0.00011 -0.00033 0.00052 0.00019 1.89283 A43 1.87485 0.00023 -0.00001 0.00704 0.00702 1.88187 A44 1.91801 -0.00004 0.00024 -0.00201 -0.00178 1.91623 A45 1.95350 -0.00043 0.00009 -0.00208 -0.00201 1.95149 A46 1.92279 0.00013 0.00029 -0.00465 -0.00436 1.91843 D1 -2.74201 -0.00058 0.00112 -0.00802 -0.00693 -2.74895 D2 1.39154 0.00003 -0.00041 0.00139 0.00100 1.39254 D3 -0.63455 -0.00021 0.00052 -0.00120 -0.00066 -0.63521 D4 0.40517 0.00000 -0.00068 -0.00008 -0.00080 0.40437 D5 -1.74447 0.00061 -0.00221 0.00933 0.00714 -1.73733 D6 2.51263 0.00037 -0.00128 0.00674 0.00547 2.51810 D7 -1.31015 0.00249 -0.00390 -0.01133 -0.01524 -1.32539 D8 2.84680 0.00196 -0.00234 -0.01261 -0.01497 2.83183 D9 0.73882 0.00087 -0.00030 -0.01391 -0.01421 0.72461 D10 0.82063 0.00161 -0.00076 -0.02387 -0.02461 0.79602 D11 -1.30561 0.00108 0.00080 -0.02514 -0.02434 -1.32995 D12 2.86959 -0.00001 0.00285 -0.02644 -0.02358 2.84601 D13 2.87905 0.00165 -0.00221 -0.01980 -0.02201 2.85704 D14 0.75281 0.00112 -0.00065 -0.02107 -0.02174 0.73108 D15 -1.35517 0.00003 0.00140 -0.02237 -0.02098 -1.37615 D16 -2.70502 0.00026 -0.00027 -0.04992 -0.05017 -2.75519 D17 -0.61839 -0.00116 -0.00126 -0.04173 -0.04301 -0.66140 D18 1.46031 -0.00082 -0.00042 -0.05717 -0.05757 1.40273 D19 -0.60760 -0.00066 -0.00006 -0.05373 -0.05380 -0.66140 D20 1.47902 -0.00208 -0.00105 -0.04555 -0.04664 1.43238 D21 -2.72546 -0.00174 -0.00020 -0.06099 -0.06120 -2.78667 D22 1.50758 -0.00000 -0.00140 -0.04372 -0.04508 1.46250 D23 -2.68898 -0.00142 -0.00238 -0.03553 -0.03792 -2.72690 D24 -0.61028 -0.00109 -0.00154 -0.05097 -0.05249 -0.66277 D25 -0.95855 -0.00072 0.00045 -0.02720 -0.02675 -0.98530 D26 1.11804 -0.00063 0.00023 -0.02551 -0.02528 1.09276 D27 -3.05579 -0.00079 0.00047 -0.02686 -0.02638 -3.08217 D28 -3.08413 0.00070 0.00059 -0.03166 -0.03108 -3.11520 D29 -1.00753 0.00079 0.00038 -0.02997 -0.02961 -1.03714 D30 1.10182 0.00063 0.00062 -0.03132 -0.03071 1.07111 D31 1.11218 0.00038 0.00046 -0.02882 -0.02835 1.08383 D32 -3.09441 0.00047 0.00024 -0.02714 -0.02688 -3.12129 D33 -0.98505 0.00030 0.00049 -0.02848 -0.02799 -1.01304 D34 -0.74285 -0.00063 -0.00289 0.03261 0.02973 -0.71312 D35 -2.82774 -0.00082 -0.00272 0.03410 0.03138 -2.79636 D36 1.34209 -0.00087 -0.00319 0.03643 0.03325 1.37534 D37 1.33350 -0.00069 -0.00286 0.02626 0.02340 1.35690 D38 -0.75139 -0.00088 -0.00269 0.02775 0.02506 -0.72634 D39 -2.86474 -0.00093 -0.00316 0.03009 0.02693 -2.83782 D40 -2.86041 -0.00122 -0.00161 0.02091 0.01930 -2.84111 D41 1.33788 -0.00141 -0.00145 0.02240 0.02095 1.35883 D42 -0.77547 -0.00147 -0.00192 0.02474 0.02282 -0.75265 D43 -3.10846 0.00092 -0.00025 0.02161 0.02137 -3.08709 D44 1.08816 0.00090 -0.00017 0.02285 0.02268 1.11085 D45 -0.98960 0.00068 -0.00032 0.02416 0.02385 -0.96575 D46 1.12611 -0.00032 -0.00062 0.03082 0.03020 1.15631 D47 -0.96046 -0.00034 -0.00054 0.03205 0.03151 -0.92894 D48 -3.03823 -0.00056 -0.00069 0.03337 0.03268 -3.00554 D49 -0.96365 0.00023 -0.00132 0.03632 0.03499 -0.92865 D50 -3.05021 0.00022 -0.00124 0.03756 0.03631 -3.01390 D51 1.15521 -0.00001 -0.00139 0.03887 0.03748 1.19268 D52 -3.01223 -0.00312 -0.00118 -0.05106 -0.05225 -3.06448 D53 1.13840 -0.00139 -0.00187 -0.04940 -0.05130 1.08709 D54 -0.95358 -0.00039 -0.00203 -0.04381 -0.04586 -0.99944 D55 -0.82900 -0.00253 -0.00272 -0.04782 -0.05054 -0.87954 D56 -2.96156 -0.00080 -0.00341 -0.04616 -0.04959 -3.01116 D57 1.22965 0.00020 -0.00358 -0.04058 -0.04415 1.18550 D58 1.26104 -0.00304 -0.00347 -0.04537 -0.04881 1.21224 D59 -0.87152 -0.00130 -0.00416 -0.04370 -0.04786 -0.91938 D60 -2.96349 -0.00031 -0.00433 -0.03812 -0.04242 -3.00591 D61 -0.45035 -0.00014 0.00287 -0.05280 -0.04994 -0.50030 D62 -2.55701 -0.00135 0.00192 -0.05591 -0.05398 -2.61099 D63 1.63017 0.00078 0.00094 -0.05611 -0.05517 1.57500 Item Value Threshold Converged? Maximum Force 0.003118 0.002500 NO RMS Force 0.000983 0.001667 YES Maximum Displacement 0.193483 0.010000 NO RMS Displacement 0.061522 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.602322 0.000000 3 N 4.564819 3.889465 0.000000 4 O 1.235645 2.400206 5.785527 0.000000 5 O 1.267554 2.410640 4.044938 2.280893 0.000000 6 C 2.578928 1.524278 2.599548 3.655218 2.724484 7 C 3.135251 2.453917 1.545652 4.326918 2.823722 8 O 3.877193 2.502913 2.920815 4.803879 4.164344 9 C 5.216069 4.877127 1.503173 6.426771 4.438082 10 C 4.949826 4.402351 1.504868 6.151823 4.352437 11 C 5.560117 4.527117 1.507015 6.715361 5.283325 12 H 2.219259 1.099339 4.067103 2.842287 2.989128 13 H 2.214058 1.098560 4.714444 2.565899 3.235047 14 H 2.601544 2.110670 2.931973 3.660484 2.515156 15 H 2.706387 2.641717 2.178197 3.909462 2.040151 16 H 3.545189 2.669140 2.099929 4.614321 3.454405 17 H 3.929571 2.471548 3.874546 4.650236 4.478227 18 H 5.308157 4.938006 2.122416 6.456733 4.635115 19 H 4.888834 4.886184 2.124180 6.074943 3.912028 20 H 6.254706 5.858240 2.131756 7.476216 5.454256 21 H 4.381045 4.156479 2.122031 5.552618 3.648815 22 H 5.949114 5.471469 2.122845 7.160650 5.237248 23 H 5.151463 4.361489 2.125969 6.287029 4.788784 24 H 6.520877 5.545686 2.129639 7.701800 6.140348 25 H 5.744086 4.713215 2.121888 6.850187 5.518975 26 H 5.401016 4.152428 2.112341 6.482197 5.343394 6 7 8 9 10 6 C 0.000000 7 C 1.516143 0.000000 8 O 1.446935 2.416041 0.000000 9 C 3.818365 2.449775 4.377019 0.000000 10 C 2.931120 2.536808 3.118071 2.452889 0.000000 11 C 3.294108 2.494587 2.971004 2.454938 2.454884 12 H 2.176031 2.592571 2.917447 4.925905 4.900671 13 H 2.161647 3.402854 2.654790 5.841827 5.050238 14 H 1.098888 2.152993 2.086236 4.067592 2.739861 15 H 2.099411 1.097517 3.330443 2.517840 2.970529 16 H 2.158002 1.093703 2.740223 2.783019 3.395387 17 H 1.959248 3.186505 0.969609 5.308089 4.025279 18 H 4.123704 2.621779 4.700176 1.091098 3.397727 19 H 3.941766 2.677357 4.778862 1.090788 2.669993 20 H 4.677146 3.413851 5.023777 1.092321 2.694361 21 H 2.831624 2.618069 3.409673 2.824548 1.090664 22 H 4.012799 3.445277 4.121203 2.531742 1.091684 23 H 2.842031 2.922560 2.566131 3.377847 1.088274 24 H 4.219163 3.443922 3.805174 2.731742 2.623458 25 H 3.747731 2.733936 3.547147 2.615818 3.393739 26 H 2.935827 2.653695 2.181125 3.385794 2.731130 11 12 13 14 15 11 C 0.000000 12 H 4.491890 0.000000 13 H 5.194393 1.765598 0.000000 14 H 3.886922 3.029755 2.570880 0.000000 15 H 3.411440 2.851271 3.695073 2.375315 0.000000 16 H 2.477744 2.338856 3.595867 3.062308 1.799813 17 H 3.871463 2.908693 2.212892 2.511490 4.005099 18 H 2.691754 4.747522 5.949739 4.590414 2.674990 19 H 3.400931 5.064138 5.886261 3.964853 2.303580 20 H 2.668659 5.927898 6.771178 4.861233 3.578156 21 H 3.379374 4.813888 4.817771 2.297166 2.691641 22 H 2.827442 5.920467 6.140887 3.802953 3.784985 23 H 2.548953 4.917495 4.798190 2.671900 3.583569 24 H 1.092758 5.572216 6.183628 4.649565 4.255921 25 H 1.091098 4.422805 5.447248 4.514631 3.576007 26 H 1.089108 4.173080 4.621226 3.596251 3.715301 16 17 18 19 20 16 H 0.000000 17 H 3.403518 0.000000 18 H 2.530145 5.574218 0.000000 19 H 3.236036 5.665051 1.779924 0.000000 20 H 3.719458 5.986619 1.788244 1.792967 0.000000 21 H 3.656207 4.211750 3.770315 2.609456 3.253354 22 H 4.203769 5.036241 3.570844 2.773845 2.320896 23 H 3.697430 3.397443 4.208543 3.714027 3.583648 24 H 3.528738 4.702516 3.123836 3.707107 2.487621 25 H 2.282378 4.358937 2.388310 3.630250 2.909677 26 H 2.641736 2.993919 3.634129 4.209726 3.689904 21 22 23 24 25 21 H 0.000000 22 H 1.785082 0.000000 23 H 1.782670 1.795294 0.000000 24 H 3.676981 2.572086 2.715724 0.000000 25 H 4.210038 3.738915 3.600143 1.786633 0.000000 26 H 3.599673 3.317890 2.394591 1.806851 1.785024 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.692521 -0.463974 -0.001640 2 6 0 1.828661 0.818195 -0.422619 3 7 0 -1.869958 -0.325502 -0.048307 4 8 0 3.915140 -0.328641 -0.118714 5 8 0 1.992118 -1.448171 0.382397 6 6 0 0.456460 0.797828 0.240761 7 6 0 -0.394015 -0.219210 -0.494777 8 8 0 -0.229203 2.071919 0.254099 9 6 0 -2.357344 -1.684139 -0.467939 10 6 0 -2.033951 -0.177159 1.440226 11 6 0 -2.686196 0.732909 -0.744450 12 1 0 1.737196 0.845099 -1.517817 13 1 0 2.375126 1.723710 -0.125544 14 1 0 0.624457 0.464884 1.274435 15 1 0 0.107924 -1.185070 -0.354359 16 1 0 -0.454280 0.028983 -1.558240 17 1 0 0.456946 2.756965 0.261573 18 1 0 -2.209814 -1.792972 -1.543525 19 1 0 -1.776548 -2.445114 0.054950 20 1 0 -3.417999 -1.780375 -0.225214 21 1 0 -1.228601 -0.720952 1.935451 22 1 0 -2.997646 -0.601031 1.729015 23 1 0 -1.980659 0.878163 1.700602 24 1 0 -3.715251 0.684567 -0.379992 25 1 0 -2.664588 0.535596 -1.817341 26 1 0 -2.227813 1.698503 -0.535472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9315179 0.6107166 0.5281114 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.8900382089 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.121076630 A.U. after 13 cycles Convg = 0.7403D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003289327 RMS 0.001126482 Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.58D-01 RLast= 2.80D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -1.54178 0.00205 0.00244 0.00283 0.00376 Eigenvalues --- 0.00485 0.00599 0.01363 0.02749 0.04146 Eigenvalues --- 0.04375 0.04596 0.04679 0.04943 0.05160 Eigenvalues --- 0.05593 0.05741 0.05829 0.05840 0.05868 Eigenvalues --- 0.05942 0.06006 0.06130 0.06608 0.07172 Eigenvalues --- 0.08694 0.09389 0.11256 0.12778 0.13218 Eigenvalues --- 0.15415 0.15636 0.15930 0.15992 0.16001 Eigenvalues --- 0.16002 0.16051 0.16117 0.16171 0.16491 Eigenvalues --- 0.16844 0.18349 0.20396 0.23112 0.25394 Eigenvalues --- 0.26397 0.27124 0.30472 0.31237 0.31504 Eigenvalues --- 0.32706 0.33425 0.33711 0.34227 0.34251 Eigenvalues --- 0.34346 0.34366 0.34379 0.34395 0.34400 Eigenvalues --- 0.34479 0.34490 0.34523 0.34568 0.35001 Eigenvalues --- 0.35173 0.41896 0.46256 0.51348 0.61131 Eigenvalues --- 0.92967 0.979821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.541785 Eigenvector: 1 R1 -0.03632 R2 -0.01727 R3 0.11355 R4 0.10981 R5 0.00793 R6 0.00315 R7 -0.04502 R8 -0.07497 R9 -0.01028 R10 -0.05590 R11 0.02260 R12 0.07121 R13 -0.13488 R14 -0.03145 R15 -0.01065 R16 -0.02396 R17 0.00114 R18 0.00125 R19 0.00639 R20 0.00976 R21 0.01957 R22 0.02538 R23 0.00723 R24 0.00995 R25 -0.01193 A1 0.05186 A2 0.02064 A3 -0.07252 A4 -0.01035 A5 -0.07094 A6 0.08172 A7 0.02847 A8 -0.03036 A9 0.00314 A10 0.13490 A11 -0.23411 A12 0.06394 A13 0.00218 A14 -0.07261 A15 0.10604 A16 -0.12345 A17 0.07061 A18 0.12038 A19 0.09397 A20 -0.17747 A21 0.00053 A22 -0.12596 A23 -0.03320 A24 0.18976 A25 -0.05622 A26 0.01572 A27 0.01444 A28 0.01256 A29 -0.02945 A30 -0.04198 A31 -0.02641 A32 0.03651 A33 0.03201 A34 0.02772 A35 -0.02974 A36 -0.01614 A37 -0.14096 A38 0.05271 A39 0.04510 A40 0.08469 A41 -0.01744 A42 -0.01411 A43 -0.06857 A44 0.01952 A45 0.01800 A46 0.05931 D1 -0.00317 D2 0.01612 D3 0.00615 D4 -0.00136 D5 0.01793 D6 0.00796 D7 0.26159 D8 0.18567 D9 0.05693 D10 0.18370 D11 0.10779 D12 -0.02095 D13 0.18601 D14 0.11010 D15 -0.01864 D16 0.06734 D17 -0.12059 D18 -0.01632 D19 0.02007 D20 -0.16787 D21 -0.06360 D22 0.04263 D23 -0.14531 D24 -0.04103 D25 -0.09000 D26 -0.08739 D27 -0.09537 D28 0.10992 D29 0.11252 D30 0.10454 D31 0.02303 D32 0.02563 D33 0.01765 D34 -0.05476 D35 -0.09169 D36 -0.10025 D37 -0.03086 D38 -0.06779 D39 -0.07634 D40 -0.05443 D41 -0.09136 D42 -0.09992 D43 0.12999 D44 0.12477 D45 0.10034 D46 -0.02747 D47 -0.03270 D48 -0.05713 D49 -0.05021 D50 -0.05543 D51 -0.07986 D52 -0.24235 D53 -0.07605 D54 -0.06857 D55 -0.17587 D56 -0.00957 D57 -0.00208 D58 -0.22544 D59 -0.05914 D60 -0.05165 D61 -0.03042 D62 0.01115 D63 0.17043 Cosine: 0.431 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.07600 0.28844 -0.10767 -0.34777 -0.01468 DIIS coeff's: 0.08813 0.01754 Cosine: 0.770 > 0.560 Length: 1.720 GDIIS step was calculated using 7 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.03160688 RMS(Int)= 0.00430870 Iteration 2 RMS(Cart)= 0.00442955 RMS(Int)= 0.00008953 Iteration 3 RMS(Cart)= 0.00006857 RMS(Int)= 0.00005429 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005429 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02795 -0.00175 -0.00128 0.00295 0.00167 3.02962 R2 2.33503 0.00012 0.00127 -0.00105 0.00022 2.33525 R3 2.39533 0.00058 0.00003 -0.00091 -0.00088 2.39445 R4 2.88047 0.00121 -0.00299 0.00225 -0.00074 2.87973 R5 2.07745 0.00009 -0.00045 -0.00054 -0.00099 2.07646 R6 2.07598 -0.00021 0.00048 -0.00045 0.00003 2.07600 R7 2.92086 -0.00139 0.00332 -0.00350 -0.00018 2.92068 R8 2.84059 -0.00101 -0.00399 0.00388 -0.00011 2.84047 R9 2.84379 -0.00042 -0.00176 -0.00196 -0.00372 2.84007 R10 2.84785 -0.00068 -0.00068 0.00281 0.00214 2.84998 R11 2.86510 -0.00093 0.00054 -0.00557 -0.00504 2.86006 R12 2.73431 -0.00037 0.00239 -0.00436 -0.00197 2.73234 R13 2.07660 -0.00137 -0.00229 0.00650 0.00421 2.08081 R14 2.07401 -0.00042 0.00189 0.00039 0.00228 2.07628 R15 2.06680 0.00015 -0.00151 0.00198 0.00047 2.06726 R16 1.83230 -0.00006 0.00028 0.00069 0.00097 1.83326 R17 2.06188 -0.00006 0.00020 -0.00030 -0.00010 2.06177 R18 2.06129 0.00002 -0.00030 0.00039 0.00008 2.06138 R19 2.06419 0.00010 0.00014 -0.00015 -0.00001 2.06417 R20 2.06106 0.00013 0.00088 0.00023 0.00111 2.06216 R21 2.06298 0.00008 0.00084 -0.00158 -0.00074 2.06225 R22 2.05654 0.00053 -0.00059 0.00108 0.00048 2.05702 R23 2.06501 0.00015 0.00033 -0.00008 0.00025 2.06526 R24 2.06188 0.00021 -0.00017 -0.00005 -0.00022 2.06165 R25 2.05812 -0.00019 -0.00042 0.00018 -0.00024 2.05788 A1 2.00525 0.00112 -0.00061 -0.00058 -0.00116 2.00408 A2 1.98560 0.00096 0.00033 0.00509 0.00545 1.99105 A3 2.29226 -0.00208 0.00017 -0.00463 -0.00443 2.28783 A4 1.93939 -0.00063 -0.00241 0.00132 -0.00110 1.93829 A5 1.90306 -0.00065 0.00598 -0.00347 0.00250 1.90556 A6 1.89689 0.00116 -0.00271 0.00108 -0.00159 1.89530 A7 1.93799 0.00046 0.00030 -0.00482 -0.00462 1.93337 A8 1.91892 -0.00029 -0.00177 0.00454 0.00281 1.92173 A9 1.86567 -0.00000 0.00078 0.00140 0.00217 1.86784 A10 1.86621 0.00197 -0.00006 -0.00349 -0.00362 1.86259 A11 1.96384 -0.00329 0.00489 -0.00137 0.00348 1.96732 A12 1.91290 0.00107 -0.00173 0.00765 0.00600 1.91890 A13 1.90699 0.00009 -0.00277 -0.00052 -0.00327 1.90372 A14 1.90733 -0.00125 -0.00018 -0.00346 -0.00358 1.90376 A15 1.90569 0.00141 -0.00049 0.00096 0.00061 1.90630 A16 1.87843 -0.00088 -0.00155 0.00331 0.00178 1.88021 A17 2.00296 0.00121 0.00041 0.00551 0.00598 2.00895 A18 1.85022 0.00111 0.00162 -0.00253 -0.00112 1.84910 A19 1.90639 0.00041 -0.00091 -0.00837 -0.00902 1.89737 A20 1.91650 -0.00209 -0.00247 -0.00184 -0.00442 1.91208 A21 1.90770 0.00007 0.00273 0.00389 0.00655 1.91425 A22 2.02823 -0.00196 0.00471 -0.00097 0.00373 2.03196 A23 1.91690 -0.00009 0.00182 -0.00560 -0.00367 1.91323 A24 1.81714 0.00255 0.00264 0.00211 0.00481 1.82194 A25 1.84598 -0.00105 -0.00062 -0.00510 -0.00586 1.84012 A26 1.92880 0.00034 -0.00623 0.00969 0.00343 1.93223 A27 1.92763 0.00029 -0.00269 0.00003 -0.00266 1.92498 A28 1.86174 0.00005 0.00168 -0.00483 -0.00316 1.85858 A29 1.89812 -0.00039 -0.00074 0.00332 0.00258 1.90070 A30 1.90085 -0.00060 -0.00184 0.00218 0.00034 1.90118 A31 1.90968 -0.00031 -0.00014 0.00103 0.00089 1.91057 A32 1.90813 0.00054 0.00061 -0.00112 -0.00051 1.90761 A33 1.91937 0.00038 0.00109 -0.00299 -0.00191 1.91746 A34 1.92734 0.00036 0.00097 -0.00228 -0.00130 1.92603 A35 1.89601 -0.00014 0.00078 -0.00215 -0.00136 1.89465 A36 1.89609 0.00005 -0.00270 0.00046 -0.00225 1.89384 A37 1.90383 -0.00160 -0.00204 0.00136 -0.00066 1.90317 A38 1.91573 0.00049 0.00054 0.00064 0.00116 1.91688 A39 1.91633 0.00047 0.00042 0.00304 0.00349 1.91982 A40 1.93526 0.00069 0.00291 -0.00337 -0.00048 1.93479 A41 1.90172 -0.00020 0.00031 0.00026 0.00056 1.90228 A42 1.89283 -0.00012 0.00010 -0.00005 0.00005 1.89288 A43 1.88187 -0.00085 -0.00008 0.00400 0.00392 1.88579 A44 1.91623 0.00024 -0.00001 -0.00110 -0.00111 1.91512 A45 1.95149 0.00021 0.00054 -0.00095 -0.00041 1.95108 A46 1.91843 0.00067 -0.00086 -0.00202 -0.00289 1.91554 D1 -2.74895 -0.00012 0.00715 0.00437 0.01158 -2.73737 D2 1.39254 0.00016 0.00454 0.01193 0.01641 1.40896 D3 -0.63521 -0.00012 0.00179 0.01156 0.01334 -0.62187 D4 0.40437 0.00020 0.00580 0.01403 0.01988 0.42425 D5 -1.73733 0.00048 0.00319 0.02158 0.02472 -1.71261 D6 2.51810 0.00020 0.00044 0.02121 0.02164 2.53975 D7 -1.32539 0.00298 0.01021 0.01533 0.02545 -1.29994 D8 2.83183 0.00230 0.01167 0.01999 0.03177 2.86360 D9 0.72461 0.00070 0.00709 0.01354 0.02062 0.74523 D10 0.79602 0.00204 0.01631 0.00850 0.02470 0.82072 D11 -1.32995 0.00136 0.01777 0.01316 0.03102 -1.29893 D12 2.84601 -0.00024 0.01319 0.00671 0.01988 2.86589 D13 2.85704 0.00214 0.01626 0.01012 0.02629 2.88334 D14 0.73108 0.00146 0.01773 0.01478 0.03261 0.76369 D15 -1.37615 -0.00015 0.01314 0.00832 0.02147 -1.35468 D16 -2.75519 0.00100 -0.00631 -0.00083 -0.00717 -2.76236 D17 -0.66140 -0.00182 -0.00265 -0.01257 -0.01512 -0.67653 D18 1.40273 -0.00013 -0.00330 -0.01407 -0.01738 1.38535 D19 -0.66140 0.00046 -0.00691 -0.00456 -0.01153 -0.67293 D20 1.43238 -0.00236 -0.00325 -0.01630 -0.01948 1.41291 D21 -2.78667 -0.00067 -0.00390 -0.01780 -0.02173 -2.80840 D22 1.46250 0.00079 -0.00516 0.00115 -0.00407 1.45842 D23 -2.72690 -0.00203 -0.00149 -0.01059 -0.01202 -2.73893 D24 -0.66277 -0.00034 -0.00215 -0.01209 -0.01428 -0.67705 D25 -0.98530 -0.00122 0.00465 0.01877 0.02340 -0.96190 D26 1.09276 -0.00113 0.00389 0.02061 0.02448 1.11724 D27 -3.08217 -0.00125 0.00387 0.01979 0.02363 -3.05854 D28 -3.11520 0.00151 0.00044 0.02283 0.02325 -3.09195 D29 -1.03714 0.00160 -0.00033 0.02467 0.02433 -1.01281 D30 1.07111 0.00148 -0.00035 0.02384 0.02348 1.09459 D31 1.08383 0.00049 0.00251 0.02403 0.02658 1.11040 D32 -3.12129 0.00058 0.00175 0.02587 0.02765 -3.09364 D33 -1.01304 0.00046 0.00173 0.02505 0.02681 -0.98623 D34 -0.71312 -0.00079 -0.02166 -0.01168 -0.03341 -0.74653 D35 -2.79636 -0.00133 -0.02115 -0.01148 -0.03272 -2.82908 D36 1.37534 -0.00124 -0.02182 -0.00847 -0.03038 1.34497 D37 1.35690 -0.00032 -0.02075 -0.01724 -0.03793 1.31898 D38 -0.72634 -0.00086 -0.02024 -0.01704 -0.03724 -0.76357 D39 -2.83782 -0.00077 -0.02090 -0.01403 -0.03490 -2.87272 D40 -2.84111 -0.00095 -0.02272 -0.02118 -0.04385 -2.88496 D41 1.35883 -0.00149 -0.02221 -0.02097 -0.04316 1.31567 D42 -0.75265 -0.00140 -0.02287 -0.01797 -0.04082 -0.79347 D43 -3.08709 0.00177 0.00413 0.01370 0.01778 -3.06931 D44 1.11085 0.00166 0.00391 0.01491 0.01877 1.12961 D45 -0.96575 0.00140 0.00492 0.01511 0.01998 -0.94577 D46 1.15631 -0.00050 0.00524 0.01552 0.02078 1.17709 D47 -0.92894 -0.00061 0.00501 0.01673 0.02177 -0.90718 D48 -3.00554 -0.00086 0.00603 0.01692 0.02298 -2.98256 D49 -0.92865 -0.00071 0.00886 0.01764 0.02652 -0.90214 D50 -3.01390 -0.00081 0.00864 0.01884 0.02750 -2.98640 D51 1.19268 -0.00107 0.00965 0.01904 0.02872 1.22140 D52 -3.06448 -0.00305 0.00076 -0.00206 -0.00132 -3.06580 D53 1.08709 -0.00089 -0.00428 0.00963 0.00546 1.09255 D54 -0.99944 -0.00080 0.00284 0.00740 0.01025 -0.98918 D55 -0.87954 -0.00187 -0.00005 0.00158 0.00149 -0.87805 D56 -3.01116 0.00029 -0.00509 0.01327 0.00827 -3.00289 D57 1.18550 0.00038 0.00204 0.01104 0.01306 1.19856 D58 1.21224 -0.00281 0.00135 0.00008 0.00133 1.21357 D59 -0.91938 -0.00064 -0.00369 0.01177 0.00811 -0.91127 D60 -3.00591 -0.00055 0.00343 0.00954 0.01291 -2.99300 D61 -0.50030 -0.00098 -0.05021 -0.17231 -0.22248 -0.72278 D62 -2.61099 -0.00097 -0.04795 -0.17411 -0.22210 -2.83309 D63 1.57500 0.00129 -0.04603 -0.16915 -0.21518 1.35982 Item Value Threshold Converged? Maximum Force 0.003289 0.002500 NO RMS Force 0.001126 0.001667 YES Maximum Displacement 0.192411 0.010000 NO RMS Displacement 0.034079 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.603204 0.000000 3 N 4.550295 3.890093 0.000000 4 O 1.235761 2.400206 5.773037 0.000000 5 O 1.267088 2.415236 4.025357 2.278284 0.000000 6 C 2.578376 1.523889 2.600223 3.652373 2.734694 7 C 3.117684 2.453045 1.545557 4.313734 2.797773 8 O 3.883609 2.506489 2.910791 4.811751 4.176668 9 C 5.190410 4.872554 1.503113 6.403616 4.399193 10 C 4.948450 4.411201 1.502901 6.147550 4.357944 11 C 5.553292 4.535264 1.508146 6.713396 5.267415 12 H 2.221531 1.098816 4.070546 2.850513 2.985118 13 H 2.213649 1.098574 4.720052 2.560482 3.242111 14 H 2.608175 2.111078 2.931162 3.657729 2.548287 15 H 2.680158 2.639289 2.176313 3.888232 1.995102 16 H 3.516629 2.666860 2.103767 4.594622 3.405619 17 H 3.964985 2.539787 3.864961 4.694193 4.497069 18 H 5.257886 4.917518 2.124207 6.411246 4.561748 19 H 4.877980 4.895490 2.124406 6.064814 3.888696 20 H 6.236076 5.856205 2.132343 7.458887 5.427555 21 H 4.403573 4.193803 2.119746 5.570019 3.676716 22 H 5.957479 5.481620 2.119187 7.166127 5.256998 23 H 5.127672 4.346503 2.123954 6.259196 4.776593 24 H 6.510662 5.549184 2.131136 7.695153 6.123845 25 H 5.745909 4.736457 2.122825 6.860908 5.500509 26 H 5.397585 4.157313 2.116133 6.482446 5.337179 6 7 8 9 10 6 C 0.000000 7 C 1.513478 0.000000 8 O 1.445894 2.405258 0.000000 9 C 3.816362 2.446366 4.364912 0.000000 10 C 2.942321 2.538046 3.126616 2.448383 0.000000 11 C 3.299683 2.500698 2.963281 2.452692 2.454740 12 H 2.171967 2.598569 2.904034 4.927587 4.909436 13 H 2.163358 3.405752 2.674418 5.841087 5.061647 14 H 1.101115 2.149098 2.091725 4.066248 2.748720 15 H 2.093500 1.098722 3.319879 2.515533 2.960807 16 H 2.158306 1.093949 2.737239 2.773876 3.401573 17 H 1.956526 3.214195 0.970121 5.307856 3.957896 18 H 4.109638 2.608467 4.681367 1.091044 3.394602 19 H 3.949509 2.686014 4.774823 1.090833 2.654044 20 H 4.679688 3.410911 5.013745 1.092313 2.701593 21 H 2.874819 2.631657 3.454398 2.799642 1.091250 22 H 4.022540 3.448944 4.115478 2.538363 1.091295 23 H 2.828053 2.908820 2.562752 3.378517 1.088529 24 H 4.218738 3.448284 3.790862 2.739729 2.612799 25 H 3.764998 2.750537 3.550424 2.603038 3.391357 26 H 2.941724 2.655630 2.176099 3.384567 2.749025 11 12 13 14 15 11 C 0.000000 12 H 4.498080 0.000000 13 H 5.213932 1.766608 0.000000 14 H 3.890438 3.030009 2.564096 0.000000 15 H 3.417660 2.867766 3.689331 2.362094 0.000000 16 H 2.495707 2.341035 3.606153 3.061295 1.799342 17 H 3.898288 3.019453 2.289309 2.431656 4.017862 18 H 2.703649 4.735134 5.936604 4.576438 2.661188 19 H 3.399461 5.085714 5.893464 3.969004 2.313998 20 H 2.653690 5.925844 6.774445 4.869794 3.578347 21 H 3.384549 4.849227 4.857481 2.343535 2.682660 22 H 2.803252 5.928178 6.151277 3.817742 3.789228 23 H 2.564272 4.903874 4.786853 2.646800 3.555932 24 H 1.092889 5.576515 6.196088 4.644768 4.260245 25 H 1.090980 4.446941 5.484995 4.527986 3.594300 26 H 1.088984 4.166483 4.640801 3.605355 3.717867 16 17 18 19 20 16 H 0.000000 17 H 3.497878 0.000000 18 H 2.509857 5.604379 0.000000 19 H 3.239282 5.654975 1.779592 0.000000 20 H 3.706287 5.975629 1.786996 1.792185 0.000000 21 H 3.669129 4.166543 3.744663 2.567222 3.239120 22 H 4.205913 4.954462 3.578373 2.775041 2.337859 23 H 3.699798 3.287810 4.211836 3.698027 3.601983 24 H 3.547685 4.695036 3.155204 3.705326 2.485102 25 H 2.313232 4.442921 2.392806 3.626679 2.870246 26 H 2.651408 3.024715 3.636073 4.212183 3.682995 21 22 23 24 25 21 H 0.000000 22 H 1.785969 0.000000 23 H 1.785545 1.794889 0.000000 24 H 3.665711 2.532136 2.725832 0.000000 25 H 4.212256 3.710341 3.614896 1.785945 0.000000 26 H 3.632003 3.309933 2.427502 1.806605 1.783018 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.685792 -0.463382 0.000298 2 6 0 1.833644 0.827627 -0.420895 3 7 0 -1.862220 -0.326064 -0.043517 4 8 0 3.910563 -0.331167 -0.097480 5 8 0 1.981026 -1.454599 0.355694 6 6 0 0.458237 0.813685 0.235076 7 6 0 -0.384418 -0.218206 -0.483081 8 8 0 -0.242511 2.078304 0.217754 9 6 0 -2.336615 -1.692229 -0.453263 10 6 0 -2.039251 -0.169346 1.440670 11 6 0 -2.687936 0.716359 -0.754889 12 1 0 1.743069 0.859025 -1.515521 13 1 0 2.387350 1.726857 -0.118140 14 1 0 0.622847 0.495218 1.276199 15 1 0 0.121927 -1.178453 -0.313580 16 1 0 -0.434522 0.000494 -1.553774 17 1 0 0.416732 2.761168 0.418330 18 1 0 -2.160059 -1.821841 -1.522097 19 1 0 -1.771025 -2.443702 0.099289 20 1 0 -3.403607 -1.786440 -0.239252 21 1 0 -1.255349 -0.736186 1.945662 22 1 0 -3.018245 -0.564863 1.716464 23 1 0 -1.960789 0.885339 1.698312 24 1 0 -3.713291 0.675333 -0.378896 25 1 0 -2.678240 0.494714 -1.823073 26 1 0 -2.230595 1.688430 -0.576555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9272138 0.6133326 0.5289086 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.1964807000 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.121782537 A.U. after 13 cycles Convg = 0.2252D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003568332 RMS 0.001112193 Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.55D-01 RLast= 4.24D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00224 0.00232 0.00277 0.00331 0.00385 Eigenvalues --- 0.00650 0.01327 0.02615 0.04084 0.04454 Eigenvalues --- 0.04564 0.04696 0.04950 0.05115 0.05605 Eigenvalues --- 0.05732 0.05820 0.05846 0.05855 0.05961 Eigenvalues --- 0.06018 0.06363 0.06757 0.07331 0.08729 Eigenvalues --- 0.09409 0.11273 0.12881 0.13727 0.15397 Eigenvalues --- 0.15656 0.15917 0.15995 0.16002 0.16021 Eigenvalues --- 0.16065 0.16111 0.16323 0.16470 0.17063 Eigenvalues --- 0.18595 0.20056 0.22831 0.25348 0.26406 Eigenvalues --- 0.27219 0.30571 0.31175 0.31520 0.32421 Eigenvalues --- 0.33438 0.33714 0.34226 0.34252 0.34348 Eigenvalues --- 0.34363 0.34380 0.34397 0.34400 0.34489 Eigenvalues --- 0.34510 0.34521 0.34659 0.34985 0.35170 Eigenvalues --- 0.41735 0.45398 0.51315 0.61266 0.92301 Eigenvalues --- 0.98121 6.246711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.828 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.57209 -0.57209 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 18 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.07349810 RMS(Int)= 0.00577733 Iteration 2 RMS(Cart)= 0.00654624 RMS(Int)= 0.00012716 Iteration 3 RMS(Cart)= 0.00012557 RMS(Int)= 0.00000978 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000978 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02962 -0.00179 0.00082 -0.01023 -0.00941 3.02021 R2 2.33525 0.00026 0.00011 0.00309 0.00320 2.33845 R3 2.39445 0.00176 -0.00043 -0.00081 -0.00124 2.39321 R4 2.87973 0.00168 -0.00036 -0.00067 -0.00103 2.87870 R5 2.07646 0.00031 -0.00049 0.00013 -0.00036 2.07611 R6 2.07600 -0.00057 0.00001 -0.00178 -0.00176 2.07424 R7 2.92068 -0.00199 -0.00009 -0.00885 -0.00894 2.91174 R8 2.84047 -0.00087 -0.00006 -0.00078 -0.00083 2.83964 R9 2.84007 -0.00011 -0.00182 -0.00416 -0.00598 2.83409 R10 2.84998 -0.00131 0.00105 -0.00139 -0.00034 2.84965 R11 2.86006 0.00028 -0.00247 -0.00065 -0.00313 2.85693 R12 2.73234 -0.00011 -0.00097 -0.00375 -0.00472 2.72763 R13 2.08081 -0.00192 0.00207 -0.00041 0.00166 2.08247 R14 2.07628 -0.00055 0.00112 0.00146 0.00258 2.07886 R15 2.06726 0.00006 0.00023 0.00065 0.00087 2.06814 R16 1.83326 -0.00013 0.00047 0.00148 0.00195 1.83522 R17 2.06177 -0.00009 -0.00005 -0.00023 -0.00028 2.06150 R18 2.06138 -0.00001 0.00004 0.00015 0.00019 2.06157 R19 2.06417 0.00019 -0.00001 0.00037 0.00036 2.06453 R20 2.06216 -0.00016 0.00054 0.00104 0.00159 2.06375 R21 2.06225 0.00042 -0.00036 0.00045 0.00009 2.06234 R22 2.05702 0.00036 0.00024 0.00118 0.00141 2.05844 R23 2.06526 0.00000 0.00012 -0.00021 -0.00009 2.06517 R24 2.06165 0.00036 -0.00011 0.00065 0.00054 2.06219 R25 2.05788 -0.00022 -0.00012 -0.00048 -0.00060 2.05728 A1 2.00408 0.00084 -0.00057 0.00154 0.00096 2.00504 A2 1.99105 0.00125 0.00267 0.00402 0.00669 1.99774 A3 2.28783 -0.00207 -0.00217 -0.00547 -0.00765 2.28018 A4 1.93829 0.00073 -0.00054 -0.00584 -0.00638 1.93191 A5 1.90556 -0.00091 0.00123 0.00028 0.00149 1.90704 A6 1.89530 0.00062 -0.00078 0.00560 0.00482 1.90013 A7 1.93337 0.00030 -0.00227 0.00082 -0.00145 1.93192 A8 1.92173 -0.00081 0.00138 0.00061 0.00200 1.92373 A9 1.86784 0.00004 0.00107 -0.00118 -0.00012 1.86772 A10 1.86259 0.00206 -0.00177 0.00538 0.00361 1.86620 A11 1.96732 -0.00357 0.00171 -0.00666 -0.00496 1.96236 A12 1.91890 0.00093 0.00295 0.00495 0.00790 1.92680 A13 1.90372 0.00031 -0.00161 -0.00136 -0.00296 1.90075 A14 1.90376 -0.00116 -0.00176 -0.00281 -0.00458 1.89918 A15 1.90630 0.00144 0.00030 0.00053 0.00082 1.90712 A16 1.88021 -0.00071 0.00087 0.00534 0.00622 1.88643 A17 2.00895 0.00041 0.00294 0.00290 0.00585 2.01479 A18 1.84910 0.00126 -0.00055 -0.00412 -0.00467 1.84443 A19 1.89737 0.00074 -0.00443 -0.00313 -0.00758 1.88979 A20 1.91208 -0.00174 -0.00217 0.00132 -0.00085 1.91123 A21 1.91425 -0.00011 0.00322 -0.00214 0.00105 1.91530 A22 2.03196 -0.00237 0.00183 -0.00218 -0.00038 2.03158 A23 1.91323 0.00063 -0.00180 -0.00112 -0.00292 1.91031 A24 1.82194 0.00215 0.00236 0.00480 0.00713 1.82908 A25 1.84012 -0.00116 -0.00287 -0.00005 -0.00292 1.83720 A26 1.93223 0.00063 0.00168 0.00331 0.00496 1.93719 A27 1.92498 0.00020 -0.00130 -0.00525 -0.00653 1.91844 A28 1.85858 0.00053 -0.00155 0.00123 -0.00032 1.85826 A29 1.90070 -0.00081 0.00126 -0.00080 0.00046 1.90116 A30 1.90118 -0.00055 0.00017 0.00050 0.00066 1.90184 A31 1.91057 -0.00046 0.00044 0.00007 0.00051 1.91108 A32 1.90761 0.00066 -0.00025 0.00121 0.00096 1.90857 A33 1.91746 0.00067 -0.00094 -0.00004 -0.00098 1.91648 A34 1.92603 0.00047 -0.00064 -0.00093 -0.00157 1.92446 A35 1.89465 0.00008 -0.00067 0.00185 0.00118 1.89583 A36 1.89384 0.00038 -0.00111 0.00068 -0.00043 1.89341 A37 1.90317 -0.00185 -0.00033 -0.00303 -0.00336 1.89981 A38 1.91688 0.00034 0.00057 0.00255 0.00311 1.92000 A39 1.91982 0.00033 0.00171 0.00206 0.00377 1.92359 A40 1.93479 0.00070 -0.00023 -0.00405 -0.00430 1.93049 A41 1.90228 -0.00026 0.00028 -0.00122 -0.00095 1.90133 A42 1.89288 -0.00027 0.00002 0.00028 0.00030 1.89318 A43 1.88579 -0.00126 0.00192 0.00187 0.00379 1.88958 A44 1.91512 0.00039 -0.00055 0.00110 0.00055 1.91567 A45 1.95108 0.00030 -0.00020 -0.00211 -0.00231 1.94877 A46 1.91554 0.00106 -0.00142 0.00014 -0.00128 1.91427 D1 -2.73737 0.00052 0.00568 0.00262 0.00830 -2.72907 D2 1.40896 0.00027 0.00806 0.00523 0.01329 1.42225 D3 -0.62187 0.00038 0.00655 0.00338 0.00992 -0.61195 D4 0.42425 -0.00024 0.00976 -0.00137 0.00839 0.43264 D5 -1.71261 -0.00049 0.01213 0.00124 0.01338 -1.69923 D6 2.53975 -0.00038 0.01062 -0.00061 0.01001 2.54976 D7 -1.29994 0.00227 0.01249 -0.05089 -0.03839 -1.33833 D8 2.86360 0.00157 0.01559 -0.05275 -0.03717 2.82642 D9 0.74523 0.00054 0.01012 -0.04886 -0.03874 0.70649 D10 0.82072 0.00182 0.01212 -0.05395 -0.04181 0.77891 D11 -1.29893 0.00112 0.01523 -0.05581 -0.04059 -1.33952 D12 2.86589 0.00010 0.00976 -0.05192 -0.04216 2.82373 D13 2.88334 0.00155 0.01291 -0.05452 -0.04160 2.84173 D14 0.76369 0.00085 0.01601 -0.05638 -0.04039 0.72331 D15 -1.35468 -0.00018 0.01054 -0.05249 -0.04195 -1.39663 D16 -2.76236 0.00098 -0.00352 -0.03523 -0.03873 -2.80109 D17 -0.67653 -0.00169 -0.00742 -0.03766 -0.04506 -0.72159 D18 1.38535 0.00002 -0.00853 -0.04171 -0.05024 1.33511 D19 -0.67293 0.00062 -0.00566 -0.03727 -0.04293 -0.71585 D20 1.41291 -0.00204 -0.00956 -0.03970 -0.04926 1.36365 D21 -2.80840 -0.00033 -0.01067 -0.04376 -0.05444 -2.86283 D22 1.45842 0.00068 -0.00200 -0.03761 -0.03962 1.41881 D23 -2.73893 -0.00199 -0.00590 -0.04005 -0.04595 -2.78488 D24 -0.67705 -0.00028 -0.00701 -0.04410 -0.05113 -0.72818 D25 -0.96190 -0.00132 0.01149 -0.00885 0.00264 -0.95926 D26 1.11724 -0.00132 0.01201 -0.00756 0.00445 1.12169 D27 -3.05854 -0.00136 0.01160 -0.00836 0.00324 -3.05530 D28 -3.09195 0.00157 0.01141 -0.00328 0.00814 -3.08381 D29 -1.01281 0.00157 0.01194 -0.00199 0.00996 -1.00286 D30 1.09459 0.00153 0.01153 -0.00279 0.00875 1.10334 D31 1.11040 0.00033 0.01305 -0.00147 0.01157 1.12198 D32 -3.09364 0.00033 0.01357 -0.00018 0.01338 -3.08026 D33 -0.98623 0.00029 0.01316 -0.00098 0.01217 -0.97406 D34 -0.74653 -0.00069 -0.01640 -0.01638 -0.03279 -0.77931 D35 -2.82908 -0.00135 -0.01606 -0.02089 -0.03695 -2.86603 D36 1.34497 -0.00133 -0.01491 -0.01458 -0.02950 1.31547 D37 1.31898 -0.00011 -0.01862 -0.01468 -0.03329 1.28569 D38 -0.76357 -0.00078 -0.01828 -0.01919 -0.03746 -0.80103 D39 -2.87272 -0.00075 -0.01713 -0.01288 -0.03000 -2.90272 D40 -2.88496 -0.00049 -0.02152 -0.01857 -0.04010 -2.92506 D41 1.31567 -0.00115 -0.02119 -0.02308 -0.04427 1.27140 D42 -0.79347 -0.00113 -0.02004 -0.01677 -0.03681 -0.83028 D43 -3.06931 0.00190 0.00873 -0.03588 -0.02717 -3.09648 D44 1.12961 0.00173 0.00921 -0.03666 -0.02746 1.10215 D45 -0.94577 0.00134 0.00981 -0.03803 -0.02824 -0.97402 D46 1.17709 -0.00045 0.01020 -0.04357 -0.03336 1.14373 D47 -0.90718 -0.00062 0.01068 -0.04434 -0.03365 -0.94083 D48 -2.98256 -0.00102 0.01128 -0.04572 -0.03443 -3.01700 D49 -0.90214 -0.00099 0.01302 -0.04057 -0.02755 -0.92969 D50 -2.98640 -0.00115 0.01350 -0.04135 -0.02785 -3.01424 D51 1.22140 -0.00155 0.01410 -0.04273 -0.02863 1.19277 D52 -3.06580 -0.00237 -0.00065 -0.07209 -0.07274 -3.13853 D53 1.09255 -0.00082 0.00268 -0.06924 -0.06656 1.02599 D54 -0.98918 -0.00072 0.00503 -0.06471 -0.05966 -1.04885 D55 -0.87805 -0.00186 0.00073 -0.06708 -0.06636 -0.94441 D56 -3.00289 -0.00030 0.00406 -0.06423 -0.06019 -3.06308 D57 1.19856 -0.00020 0.00641 -0.05969 -0.05329 1.14527 D58 1.21357 -0.00258 0.00065 -0.07079 -0.07013 1.14344 D59 -0.91127 -0.00102 0.00398 -0.06794 -0.06396 -0.97523 D60 -2.99300 -0.00092 0.00633 -0.06341 -0.05706 -3.05006 D61 -0.72278 -0.00036 -0.10920 -0.11716 -0.22639 -0.94917 D62 -2.83309 -0.00027 -0.10902 -0.12368 -0.23269 -3.06578 D63 1.35982 0.00146 -0.10562 -0.12211 -0.22771 1.13211 Item Value Threshold Converged? Maximum Force 0.003568 0.002500 NO RMS Force 0.001112 0.001667 YES Maximum Displacement 0.252968 0.010000 NO RMS Displacement 0.074160 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.598224 0.000000 3 N 4.530133 3.889315 0.000000 4 O 1.237455 2.397871 5.756807 0.000000 5 O 1.266431 2.415457 4.000647 2.275242 0.000000 6 C 2.568133 1.523345 2.594482 3.644506 2.730768 7 C 3.138586 2.456829 1.540827 4.334798 2.836545 8 O 3.869578 2.508581 2.930184 4.798411 4.168221 9 C 5.197646 4.870001 1.502671 6.412058 4.421057 10 C 4.847453 4.389868 1.499736 6.048193 4.218454 11 C 5.566847 4.562209 1.507967 6.736385 5.273998 12 H 2.218103 1.098628 4.077972 2.854518 2.981027 13 H 2.212201 1.097641 4.718570 2.559322 3.245551 14 H 2.576819 2.107662 2.893804 3.631807 2.511201 15 H 2.679602 2.608228 2.171020 3.884103 2.036863 16 H 3.596044 2.704560 2.105541 4.676741 3.504060 17 H 3.978411 2.626627 3.844967 4.722317 4.476841 18 H 5.314041 4.924055 2.124049 6.470910 4.653964 19 H 4.869563 4.884818 2.124577 6.053217 3.894564 20 H 6.230353 5.854371 2.132467 7.455184 5.426418 21 H 4.289082 4.182696 2.118471 5.455714 3.501214 22 H 5.870673 5.464077 2.116142 7.077761 5.138635 23 H 4.982913 4.301953 2.119293 6.115691 4.590388 24 H 6.506653 5.577150 2.130253 7.700429 6.102186 25 H 5.789963 4.751915 2.123102 6.915938 5.558146 26 H 5.423061 4.214432 2.118539 6.520079 5.344097 6 7 8 9 10 6 C 0.000000 7 C 1.511824 0.000000 8 O 1.443399 2.395356 0.000000 9 C 3.820408 2.445465 4.373764 0.000000 10 C 2.946370 2.527281 3.219794 2.442861 0.000000 11 C 3.279022 2.503548 2.938132 2.448184 2.452726 12 H 2.170299 2.586037 2.924003 4.903656 4.902724 13 H 2.163635 3.403118 2.666721 5.838729 5.062778 14 H 1.101993 2.147686 2.090979 4.067961 2.694407 15 H 2.090811 1.100086 3.314510 2.530017 2.924761 16 H 2.160749 1.094411 2.705501 2.752025 3.403910 17 H 1.954843 3.225373 0.971155 5.295228 3.926937 18 H 4.106718 2.608585 4.653585 1.090899 3.389449 19 H 3.971124 2.689548 4.810087 1.090935 2.644471 20 H 4.680556 3.409064 5.028205 1.092503 2.700823 21 H 2.925185 2.634184 3.597489 2.778177 1.092089 22 H 4.024036 3.443823 4.186029 2.546607 1.091343 23 H 2.795005 2.881262 2.658675 3.376417 1.089277 24 H 4.211125 3.448971 3.807174 2.717241 2.623069 25 H 3.721814 2.742688 3.458655 2.612985 3.390963 26 H 2.928979 2.677747 2.152164 3.384777 2.736326 11 12 13 14 15 11 C 0.000000 12 H 4.573631 0.000000 13 H 5.220269 1.765627 0.000000 14 H 3.818358 3.022367 2.578797 0.000000 15 H 3.426322 2.788630 3.667377 2.382164 0.000000 16 H 2.527491 2.372595 3.618082 3.065640 1.796737 17 H 3.866274 3.186760 2.379025 2.344046 4.020048 18 H 2.704283 4.714149 5.929927 4.582884 2.692127 19 H 3.396182 5.029889 5.896697 4.006507 2.326132 20 H 2.643016 5.914984 6.772934 4.856343 3.589287 21 H 3.388102 4.826120 4.889332 2.369677 2.640236 22 H 2.778486 5.924118 6.150923 3.770575 3.775217 23 H 2.574556 4.903738 4.762000 2.513567 3.497806 24 H 1.092843 5.650395 6.214034 4.579130 4.259987 25 H 1.091264 4.505892 5.463889 4.457538 3.610991 26 H 1.088666 4.302389 4.671619 3.516239 3.737005 16 17 18 19 20 16 H 0.000000 17 H 3.555000 0.000000 18 H 2.479458 5.599710 0.000000 19 H 3.213333 5.655022 1.780161 0.000000 20 H 3.689954 5.949814 1.786420 1.791443 0.000000 21 H 3.671967 4.185763 3.725569 2.535819 3.218552 22 H 4.205852 4.900375 3.584261 2.788825 2.347294 23 H 3.704711 3.220860 4.209370 3.686949 3.611772 24 H 3.568629 4.671924 3.134036 3.684345 2.451901 25 H 2.322801 4.397718 2.406934 3.636303 2.880722 26 H 2.726199 2.994798 3.648218 4.214719 3.669466 21 22 23 24 25 21 H 0.000000 22 H 1.788646 0.000000 23 H 1.789203 1.792880 0.000000 24 H 3.670980 2.508813 2.770513 0.000000 25 H 4.213177 3.701343 3.618142 1.786486 0.000000 26 H 3.640953 3.263012 2.416680 1.804889 1.782190 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.671948 -0.465769 0.000774 2 6 0 1.838307 0.822677 -0.445624 3 7 0 -1.855798 -0.324938 -0.041474 4 8 0 3.900867 -0.343527 -0.077385 5 8 0 1.962021 -1.452872 0.355004 6 6 0 0.458890 0.821748 0.200741 7 6 0 -0.405796 -0.172864 -0.539986 8 8 0 -0.222030 2.094402 0.210655 9 6 0 -2.359709 -1.643316 -0.557204 10 6 0 -1.949858 -0.320663 1.455303 11 6 0 -2.721147 0.777703 -0.597639 12 1 0 1.753753 0.838145 -1.540884 13 1 0 2.393511 1.723401 -0.153631 14 1 0 0.614932 0.475068 1.235078 15 1 0 0.116577 -1.136531 -0.446915 16 1 0 -0.500293 0.099582 -1.595723 17 1 0 0.383864 2.727607 0.629087 18 1 0 -2.236672 -1.669787 -1.640818 19 1 0 -1.775057 -2.446962 -0.107234 20 1 0 -3.416024 -1.755105 -0.301734 21 1 0 -1.162994 -0.963257 1.856022 22 1 0 -2.929507 -0.707174 1.741530 23 1 0 -1.820894 0.700046 1.813139 24 1 0 -3.731152 0.674043 -0.193347 25 1 0 -2.747145 0.681989 -1.684387 26 1 0 -2.274983 1.732372 -0.324254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9216263 0.6164677 0.5308725 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.6199046557 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.122144250 A.U. after 13 cycles Convg = 0.5694D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003930738 RMS 0.001374216 Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.86D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00231 0.00250 0.00282 0.00339 0.00413 Eigenvalues --- 0.00649 0.01331 0.02674 0.04064 0.04460 Eigenvalues --- 0.04587 0.04693 0.04992 0.05108 0.05611 Eigenvalues --- 0.05730 0.05820 0.05859 0.05873 0.05975 Eigenvalues --- 0.06015 0.06407 0.06770 0.07295 0.08641 Eigenvalues --- 0.09370 0.11273 0.12932 0.13708 0.15392 Eigenvalues --- 0.15651 0.15945 0.15995 0.16002 0.16021 Eigenvalues --- 0.16069 0.16124 0.16316 0.16460 0.17020 Eigenvalues --- 0.18550 0.20325 0.22577 0.25042 0.26397 Eigenvalues --- 0.27266 0.30533 0.31206 0.31599 0.32454 Eigenvalues --- 0.33614 0.33714 0.34230 0.34252 0.34347 Eigenvalues --- 0.34372 0.34384 0.34396 0.34400 0.34489 Eigenvalues --- 0.34506 0.34530 0.34607 0.35133 0.35206 Eigenvalues --- 0.41665 0.47294 0.51531 0.64504 0.92490 Eigenvalues --- 0.98115 6.103791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.058 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.92280 0.05824 -0.01415 -0.01053 -0.01424 DIIS coeff's: 0.20028 -0.07206 -0.02312 -0.04724 Cosine: 0.819 > 0.410 Length: 1.723 GDIIS step was calculated using 9 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01497669 RMS(Int)= 0.00009961 Iteration 2 RMS(Cart)= 0.00012298 RMS(Int)= 0.00003473 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003473 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02021 -0.00209 -0.00008 -0.00674 -0.00682 3.01338 R2 2.33845 -0.00074 -0.00054 0.00084 0.00030 2.33875 R3 2.39321 0.00393 0.00082 0.00136 0.00218 2.39539 R4 2.87870 0.00182 0.00044 0.00118 0.00162 2.88032 R5 2.07611 0.00048 0.00027 0.00061 0.00088 2.07699 R6 2.07424 -0.00061 0.00004 -0.00173 -0.00170 2.07254 R7 2.91174 -0.00162 -0.00140 -0.00234 -0.00374 2.90800 R8 2.83964 -0.00025 0.00165 0.00005 0.00169 2.84133 R9 2.83409 0.00132 0.00080 0.00203 0.00284 2.83692 R10 2.84965 -0.00104 0.00027 -0.00196 -0.00169 2.84795 R11 2.85693 0.00023 -0.00045 0.00088 0.00044 2.85737 R12 2.72763 0.00155 0.00043 -0.00033 0.00009 2.72772 R13 2.08247 -0.00259 0.00026 -0.00238 -0.00212 2.08035 R14 2.07886 -0.00116 -0.00058 -0.00085 -0.00143 2.07743 R15 2.06814 0.00003 0.00027 0.00037 0.00065 2.06879 R16 1.83522 -0.00111 -0.00013 -0.00067 -0.00079 1.83442 R17 2.06150 0.00006 -0.00007 0.00021 0.00015 2.06165 R18 2.06157 -0.00002 0.00006 -0.00017 -0.00011 2.06146 R19 2.06453 -0.00004 -0.00011 -0.00012 -0.00023 2.06430 R20 2.06375 -0.00045 -0.00042 -0.00117 -0.00159 2.06216 R21 2.06234 0.00040 -0.00028 0.00053 0.00025 2.06259 R22 2.05844 -0.00008 0.00032 -0.00150 -0.00118 2.05726 R23 2.06517 0.00002 -0.00006 0.00011 0.00005 2.06522 R24 2.06219 0.00007 0.00002 -0.00037 -0.00035 2.06184 R25 2.05728 -0.00025 -0.00001 -0.00006 -0.00006 2.05722 A1 2.00504 0.00213 0.00111 0.00287 0.00394 2.00898 A2 1.99774 -0.00252 -0.00152 -0.00086 -0.00243 1.99531 A3 2.28018 0.00041 0.00056 -0.00193 -0.00142 2.27877 A4 1.93191 -0.00222 0.00049 -0.00397 -0.00353 1.92838 A5 1.90704 -0.00060 0.00032 0.00231 0.00262 1.90966 A6 1.90013 0.00215 -0.00022 0.00355 0.00336 1.90349 A7 1.93192 0.00149 0.00024 0.00295 0.00304 1.93496 A8 1.92373 -0.00024 -0.00090 -0.00254 -0.00345 1.92028 A9 1.86772 -0.00051 0.00024 -0.00216 -0.00191 1.86581 A10 1.86620 0.00154 -0.00086 0.00143 0.00061 1.86681 A11 1.96236 -0.00374 -0.00132 -0.00287 -0.00421 1.95815 A12 1.92680 0.00128 0.00014 0.00001 0.00010 1.92690 A13 1.90075 0.00073 0.00178 0.00041 0.00219 1.90294 A14 1.89918 -0.00111 0.00019 0.00222 0.00242 1.90160 A15 1.90712 0.00132 0.00021 -0.00098 -0.00084 1.90628 A16 1.88643 -0.00382 -0.00379 -0.00120 -0.00510 1.88133 A17 2.01479 0.00074 -0.00137 0.00010 -0.00138 2.01341 A18 1.84443 0.00204 0.00322 -0.00286 0.00039 1.84482 A19 1.88979 0.00323 0.00142 0.00118 0.00244 1.89223 A20 1.91123 -0.00188 0.00209 0.00288 0.00501 1.91624 A21 1.91530 -0.00061 -0.00115 0.00003 -0.00107 1.91424 A22 2.03158 0.00010 -0.00073 0.00441 0.00369 2.03527 A23 1.91031 -0.00089 0.00251 -0.00370 -0.00120 1.90911 A24 1.82908 0.00143 -0.00207 0.00331 0.00127 1.83035 A25 1.83720 -0.00192 -0.00085 -0.01063 -0.01154 1.82566 A26 1.93719 0.00009 -0.00081 -0.00187 -0.00267 1.93452 A27 1.91844 0.00130 0.00237 0.00927 0.01155 1.93000 A28 1.85826 0.00089 -0.00052 0.00280 0.00228 1.86055 A29 1.90116 -0.00074 0.00001 -0.00168 -0.00167 1.89948 A30 1.90184 -0.00064 0.00034 -0.00113 -0.00079 1.90105 A31 1.91108 -0.00061 -0.00001 -0.00053 -0.00055 1.91054 A32 1.90857 0.00064 -0.00050 0.00083 0.00032 1.90889 A33 1.91648 0.00071 -0.00015 0.00138 0.00123 1.91772 A34 1.92446 0.00061 0.00031 0.00109 0.00140 1.92586 A35 1.89583 -0.00009 -0.00096 0.00274 0.00177 1.89760 A36 1.89341 0.00043 0.00153 0.00195 0.00347 1.89688 A37 1.89981 -0.00143 0.00073 0.00084 0.00157 1.90137 A38 1.92000 0.00039 -0.00144 0.00045 -0.00099 1.91900 A39 1.92359 0.00015 0.00010 -0.00245 -0.00236 1.92123 A40 1.93049 0.00052 0.00008 -0.00333 -0.00325 1.92724 A41 1.90133 -0.00052 -0.00006 0.00028 0.00022 1.90155 A42 1.89318 -0.00029 0.00008 -0.00060 -0.00052 1.89266 A43 1.88958 -0.00137 -0.00042 -0.00181 -0.00223 1.88735 A44 1.91567 0.00044 -0.00014 0.00145 0.00131 1.91698 A45 1.94877 0.00066 0.00013 0.00123 0.00137 1.95014 A46 1.91427 0.00101 0.00040 -0.00064 -0.00025 1.91402 D1 -2.72907 0.00054 -0.00064 0.00483 0.00425 -2.72482 D2 1.42225 0.00051 -0.00110 0.00218 0.00100 1.42325 D3 -0.61195 0.00024 -0.00157 0.00148 -0.00007 -0.61202 D4 0.43264 -0.00011 -0.00140 0.00073 -0.00061 0.43203 D5 -1.69923 -0.00014 -0.00186 -0.00192 -0.00386 -1.70309 D6 2.54976 -0.00041 -0.00233 -0.00262 -0.00493 2.54483 D7 -1.33833 0.00383 0.02193 -0.00973 0.01227 -1.32607 D8 2.82642 0.00203 0.02433 -0.01042 0.01388 2.84031 D9 0.70649 0.00085 0.02422 -0.00843 0.01580 0.72229 D10 0.77891 0.00259 0.02271 -0.00750 0.01524 0.79415 D11 -1.33952 0.00079 0.02511 -0.00819 0.01685 -1.32267 D12 2.82373 -0.00039 0.02500 -0.00620 0.01877 2.84251 D13 2.84173 0.00273 0.02247 -0.00992 0.01260 2.85434 D14 0.72331 0.00094 0.02487 -0.01062 0.01422 0.73753 D15 -1.39663 -0.00024 0.02476 -0.00863 0.01614 -1.38049 D16 -2.80109 0.00151 0.00795 0.00123 0.00915 -2.79194 D17 -0.72159 -0.00162 0.00817 -0.01250 -0.00434 -0.72593 D18 1.33511 0.00024 0.01095 -0.00170 0.00926 1.34437 D19 -0.71585 0.00123 0.00880 0.00099 0.00978 -0.70607 D20 1.36365 -0.00190 0.00902 -0.01274 -0.00371 1.35993 D21 -2.86283 -0.00004 0.01181 -0.00194 0.00988 -2.85295 D22 1.41881 0.00124 0.00812 -0.00227 0.00584 1.42465 D23 -2.78488 -0.00188 0.00834 -0.01600 -0.00765 -2.79253 D24 -0.72818 -0.00003 0.01113 -0.00520 0.00595 -0.72223 D25 -0.95926 -0.00152 -0.00326 -0.00576 -0.00902 -0.96828 D26 1.12169 -0.00155 -0.00366 -0.00641 -0.01007 1.11162 D27 -3.05530 -0.00157 -0.00307 -0.00610 -0.00918 -3.06448 D28 -3.08381 0.00164 -0.00219 -0.00339 -0.00557 -3.08937 D29 -1.00286 0.00161 -0.00259 -0.00404 -0.00662 -1.00948 D30 1.10334 0.00159 -0.00201 -0.00373 -0.00573 1.09761 D31 1.12198 0.00026 -0.00350 -0.00374 -0.00724 1.11473 D32 -3.08026 0.00024 -0.00390 -0.00439 -0.00830 -3.08856 D33 -0.97406 0.00022 -0.00332 -0.00408 -0.00740 -0.98146 D34 -0.77931 -0.00021 0.01100 0.00468 0.01570 -0.76361 D35 -2.86603 -0.00088 0.01240 0.00145 0.01386 -2.85217 D36 1.31547 -0.00093 0.01096 0.00383 0.01481 1.33028 D37 1.28569 -0.00010 0.01034 0.00498 0.01531 1.30099 D38 -0.80103 -0.00077 0.01174 0.00174 0.01346 -0.78757 D39 -2.90272 -0.00082 0.01030 0.00412 0.01442 -2.88830 D40 -2.92506 -0.00025 0.01170 0.00734 0.01903 -2.90603 D41 1.27140 -0.00092 0.01310 0.00410 0.01719 1.28859 D42 -0.83028 -0.00096 0.01166 0.00648 0.01814 -0.81214 D43 -3.09648 0.00176 -0.00331 0.00718 0.00387 -3.09261 D44 1.10215 0.00169 -0.00316 0.00562 0.00247 1.10462 D45 -0.97402 0.00142 -0.00344 0.00775 0.00431 -0.96971 D46 1.14373 -0.00019 -0.00248 0.00412 0.00164 1.14537 D47 -0.94083 -0.00025 -0.00233 0.00257 0.00024 -0.94059 D48 -3.01700 -0.00052 -0.00261 0.00469 0.00208 -3.01492 D49 -0.92969 -0.00119 -0.00483 0.00289 -0.00194 -0.93163 D50 -3.01424 -0.00126 -0.00468 0.00133 -0.00334 -3.01759 D51 1.19277 -0.00153 -0.00496 0.00346 -0.00150 1.19127 D52 -3.13853 -0.00303 0.02199 -0.01777 0.00420 -3.13433 D53 1.02599 -0.00052 0.01988 -0.00783 0.01206 1.03805 D54 -1.04885 -0.00098 0.01815 -0.01165 0.00646 -1.04239 D55 -0.94441 -0.00250 0.01843 -0.01766 0.00079 -0.94362 D56 -3.06308 0.00002 0.01632 -0.00772 0.00864 -3.05444 D57 1.14527 -0.00045 0.01459 -0.01154 0.00304 1.14831 D58 1.14344 -0.00240 0.01915 -0.01525 0.00389 1.14733 D59 -0.97523 0.00011 0.01704 -0.00531 0.01175 -0.96348 D60 -3.05006 -0.00035 0.01531 -0.00913 0.00615 -3.04391 D61 -0.94917 -0.00062 0.01405 -0.02766 -0.01359 -0.96276 D62 -3.06578 0.00139 0.01920 -0.02706 -0.00788 -3.07367 D63 1.13211 0.00208 0.01647 -0.03128 -0.01480 1.11731 Item Value Threshold Converged? Maximum Force 0.003931 0.002500 NO RMS Force 0.001374 0.001667 YES Maximum Displacement 0.065041 0.010000 NO RMS Displacement 0.014978 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.594615 0.000000 3 N 4.514360 3.886650 0.000000 4 O 1.237614 2.397748 5.742767 0.000000 5 O 1.267585 2.411355 3.973383 2.275698 0.000000 6 C 2.562694 1.524200 2.595951 3.641477 2.720473 7 C 3.120218 2.453151 1.538849 4.319728 2.807437 8 O 3.866122 2.508258 2.935770 4.799450 4.159190 9 C 5.171747 4.864571 1.503568 6.385840 4.380196 10 C 4.839798 4.385786 1.501236 6.039809 4.205813 11 C 5.552069 4.560625 1.507072 6.725762 5.246914 12 H 2.217208 1.099094 4.078306 2.857369 2.980808 13 H 2.210873 1.096743 4.716875 2.562974 3.242623 14 H 2.577685 2.107898 2.901878 3.629225 2.513475 15 H 2.650633 2.598936 2.167839 3.857284 1.992742 16 H 3.569414 2.694398 2.105056 4.654835 3.468095 17 H 3.983990 2.632984 3.848871 4.733309 4.476486 18 H 5.287304 4.920986 2.123668 6.444770 4.611137 19 H 4.836082 4.871712 2.124740 6.016644 3.847579 20 H 6.204975 5.849496 2.132767 7.429224 5.385879 21 H 4.272655 4.164365 2.120453 5.435268 3.488196 22 H 5.856461 5.459714 2.120094 7.062307 5.115541 23 H 4.998122 4.313739 2.121284 6.131934 4.601756 24 H 6.492862 5.575464 2.129649 7.690095 6.076318 25 H 5.769084 4.749129 2.121798 6.899804 5.523199 26 H 5.411526 4.211552 2.116093 6.513967 5.322213 6 7 8 9 10 6 C 0.000000 7 C 1.512055 0.000000 8 O 1.443448 2.397691 0.000000 9 C 3.820586 2.445131 4.380962 0.000000 10 C 2.940488 2.523304 3.212344 2.446721 0.000000 11 C 3.283726 2.501274 2.950782 2.450300 2.452489 12 H 2.173598 2.590038 2.918689 4.906833 4.901581 13 H 2.161209 3.399730 2.667165 5.834176 5.054697 14 H 1.100872 2.150707 2.089406 4.071463 2.697113 15 H 2.081585 1.099331 3.309255 2.529704 2.917010 16 H 2.159302 1.094754 2.707646 2.757734 3.401285 17 H 1.956158 3.227989 0.970735 5.300072 3.915711 18 H 4.110694 2.611784 4.664387 1.090977 3.392242 19 H 3.963667 2.683965 4.809393 1.090876 2.650938 20 H 4.680397 3.408290 5.036476 1.092382 2.701587 21 H 2.901410 2.624795 3.570428 2.790959 1.091248 22 H 4.020142 3.440716 4.187230 2.548817 1.091473 23 H 2.803469 2.885315 2.656695 3.378300 1.088655 24 H 4.214216 3.446647 3.816637 2.720569 2.623278 25 H 3.727769 2.741434 3.475192 2.614774 3.390954 26 H 2.931709 2.671864 2.163342 3.385309 2.733069 11 12 13 14 15 11 C 0.000000 12 H 4.568184 0.000000 13 H 5.224349 1.764033 0.000000 14 H 3.829384 3.026225 2.569332 0.000000 15 H 3.424060 2.798801 3.654429 2.370902 0.000000 16 H 2.524276 2.367161 3.612343 3.066215 1.803645 17 H 3.878605 3.186861 2.386616 2.338658 4.013329 18 H 2.702143 4.719914 5.929719 4.589031 2.700501 19 H 3.397307 5.028863 5.881674 4.002391 2.318421 20 H 2.648855 5.918075 6.769339 4.858687 3.586811 21 H 3.386021 4.817280 4.860763 2.348858 2.628859 22 H 2.789852 5.924359 6.144234 3.770950 3.764284 23 H 2.568142 4.910917 4.770580 2.536803 3.499226 24 H 1.092870 5.645295 6.217088 4.589291 4.257504 25 H 1.091080 4.499684 5.469288 4.467518 3.611590 26 H 1.088634 4.290689 4.675660 3.526448 3.730219 16 17 18 19 20 16 H 0.000000 17 H 3.558637 0.000000 18 H 2.489086 5.609699 0.000000 19 H 3.213362 5.651042 1.780378 0.000000 20 H 3.696991 5.955015 1.787161 1.792168 0.000000 21 H 3.665752 4.151601 3.737404 2.554254 3.228988 22 H 4.207746 4.896417 3.586516 2.790325 2.347862 23 H 3.704509 3.217095 4.210114 3.693662 3.607415 24 H 3.566839 4.680593 3.132156 3.689131 2.459465 25 H 2.321427 4.415238 2.404114 3.635721 2.888342 26 H 2.716256 3.007367 3.645327 4.213138 3.673970 21 22 23 24 25 21 H 0.000000 22 H 1.787441 0.000000 23 H 1.786528 1.790455 0.000000 24 H 3.672569 2.523330 2.758782 0.000000 25 H 4.212510 3.711814 3.612982 1.787182 0.000000 26 H 3.630141 3.273340 2.409360 1.805720 1.781856 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.661082 -0.467843 -0.001595 2 6 0 1.839364 0.824836 -0.444942 3 7 0 -1.850887 -0.326719 -0.042428 4 8 0 3.891709 -0.358041 -0.073627 5 8 0 1.940310 -1.448893 0.351679 6 6 0 0.460418 0.829091 0.204423 7 6 0 -0.399760 -0.173584 -0.531137 8 8 0 -0.220021 2.102095 0.202282 9 6 0 -2.343110 -1.657491 -0.539901 10 6 0 -1.951091 -0.296417 1.455154 11 6 0 -2.717483 0.762721 -0.619834 12 1 0 1.756141 0.846832 -1.540660 13 1 0 2.396418 1.722151 -0.149375 14 1 0 0.618429 0.494967 1.241396 15 1 0 0.127900 -1.130760 -0.413164 16 1 0 -0.486288 0.090186 -1.590110 17 1 0 0.380032 2.738027 0.624007 18 1 0 -2.219201 -1.696284 -1.623125 19 1 0 -1.750005 -2.448742 -0.079296 20 1 0 -3.398183 -1.774829 -0.282314 21 1 0 -1.152918 -0.912711 1.872193 22 1 0 -2.923002 -0.697070 1.748719 23 1 0 -1.845695 0.732244 1.795618 24 1 0 -3.729123 0.661446 -0.218970 25 1 0 -2.736239 0.650148 -1.704929 26 1 0 -2.274556 1.722268 -0.358667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9157419 0.6202315 0.5330934 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.2410727948 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.122319850 A.U. after 11 cycles Convg = 0.8413D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003554954 RMS 0.001115436 Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.15D+00 RLast= 8.43D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00228 0.00244 0.00281 0.00398 0.00412 Eigenvalues --- 0.00679 0.01330 0.02606 0.04069 0.04350 Eigenvalues --- 0.04529 0.04626 0.04981 0.05033 0.05400 Eigenvalues --- 0.05710 0.05738 0.05845 0.05861 0.05919 Eigenvalues --- 0.05978 0.06038 0.06784 0.07207 0.08617 Eigenvalues --- 0.09344 0.11264 0.13051 0.13513 0.15291 Eigenvalues --- 0.15530 0.15827 0.15981 0.16002 0.16021 Eigenvalues --- 0.16051 0.16081 0.16252 0.16494 0.16561 Eigenvalues --- 0.18484 0.20199 0.22141 0.24049 0.26145 Eigenvalues --- 0.26619 0.30419 0.31194 0.31625 0.32422 Eigenvalues --- 0.33329 0.33797 0.34226 0.34251 0.34350 Eigenvalues --- 0.34375 0.34387 0.34397 0.34409 0.34482 Eigenvalues --- 0.34490 0.34538 0.34721 0.34893 0.35143 Eigenvalues --- 0.41555 0.51064 0.52404 0.61027 0.92949 Eigenvalues --- 0.98293 2.824191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.446 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.66717 -0.31966 -0.74310 0.32728 0.07640 DIIS coeff's: -0.00809 Cosine: 0.980 > 0.620 Length: 1.105 GDIIS step was calculated using 6 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.04620642 RMS(Int)= 0.00067134 Iteration 2 RMS(Cart)= 0.00108441 RMS(Int)= 0.00001767 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001766 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01338 -0.00017 -0.00849 -0.00322 -0.01171 3.00168 R2 2.33875 -0.00123 0.00122 -0.00093 0.00029 2.33904 R3 2.39539 0.00355 0.00151 0.00335 0.00486 2.40025 R4 2.88032 0.00232 0.00104 0.00554 0.00657 2.88690 R5 2.07699 0.00015 0.00091 -0.00016 0.00075 2.07774 R6 2.07254 0.00003 -0.00177 -0.00009 -0.00187 2.07068 R7 2.90800 -0.00067 -0.00553 -0.00131 -0.00684 2.90116 R8 2.84133 -0.00080 0.00064 0.00114 0.00179 2.84312 R9 2.83692 0.00042 0.00134 0.00273 0.00406 2.84099 R10 2.84795 -0.00063 -0.00223 0.00102 -0.00121 2.84675 R11 2.85737 0.00055 0.00088 -0.00166 -0.00078 2.85659 R12 2.72772 0.00152 -0.00046 0.00097 0.00051 2.72823 R13 2.08035 -0.00206 -0.00281 -0.00154 -0.00435 2.07599 R14 2.07743 -0.00020 -0.00103 0.00075 -0.00028 2.07716 R15 2.06879 -0.00034 0.00046 -0.00029 0.00017 2.06896 R16 1.83442 -0.00074 -0.00026 -0.00132 -0.00158 1.83285 R17 2.06165 -0.00001 0.00005 0.00011 0.00015 2.06180 R18 2.06146 -0.00002 -0.00006 -0.00004 -0.00010 2.06136 R19 2.06430 0.00004 -0.00001 -0.00050 -0.00051 2.06379 R20 2.06216 0.00003 -0.00094 -0.00016 -0.00109 2.06107 R21 2.06259 0.00035 0.00056 -0.00028 0.00027 2.06286 R22 2.05726 0.00035 -0.00039 0.00004 -0.00034 2.05691 R23 2.06522 0.00001 -0.00007 -0.00020 -0.00027 2.06496 R24 2.06184 0.00020 0.00008 -0.00021 -0.00012 2.06172 R25 2.05722 -0.00009 -0.00021 0.00076 0.00055 2.05777 A1 2.00898 0.00087 0.00370 0.00468 0.00837 2.01735 A2 1.99531 -0.00002 -0.00188 -0.00272 -0.00460 1.99071 A3 2.27877 -0.00085 -0.00170 -0.00206 -0.00376 2.27500 A4 1.92838 0.00089 -0.00441 -0.00263 -0.00703 1.92135 A5 1.90966 -0.00105 0.00146 -0.00171 -0.00024 1.90942 A6 1.90349 0.00055 0.00455 0.00482 0.00937 1.91285 A7 1.93496 0.00022 0.00371 0.00136 0.00507 1.94003 A8 1.92028 -0.00067 -0.00288 0.00186 -0.00100 1.91929 A9 1.86581 0.00002 -0.00227 -0.00364 -0.00592 1.85989 A10 1.86681 0.00157 0.00363 -0.00028 0.00333 1.87014 A11 1.95815 -0.00328 -0.00650 -0.00581 -0.01229 1.94586 A12 1.92690 0.00100 0.00027 0.00191 0.00215 1.92906 A13 1.90294 0.00038 0.00190 -0.00018 0.00173 1.90467 A14 1.90160 -0.00100 0.00144 0.00214 0.00355 1.90515 A15 1.90628 0.00135 -0.00046 0.00234 0.00188 1.90816 A16 1.88133 -0.00207 -0.00257 -0.00234 -0.00493 1.87639 A17 2.01341 0.00053 -0.00110 0.00570 0.00460 2.01802 A18 1.84482 0.00155 -0.00049 -0.00966 -0.01014 1.83468 A19 1.89223 0.00189 0.00299 0.00453 0.00751 1.89974 A20 1.91624 -0.00195 0.00447 -0.00100 0.00342 1.91967 A21 1.91424 -0.00018 -0.00302 0.00220 -0.00083 1.91341 A22 2.03527 -0.00137 0.00022 0.00024 0.00044 2.03570 A23 1.90911 -0.00035 0.00005 -0.01084 -0.01087 1.89824 A24 1.83035 0.00182 0.00163 0.00173 0.00341 1.83375 A25 1.82566 -0.00092 -0.00659 -0.00459 -0.01126 1.81440 A26 1.93452 0.00035 -0.00165 0.00189 0.00028 1.93480 A27 1.93000 0.00050 0.00699 0.01243 0.01944 1.94944 A28 1.86055 0.00064 0.00297 0.00223 0.00519 1.86574 A29 1.89948 -0.00059 -0.00221 -0.00016 -0.00238 1.89710 A30 1.90105 -0.00058 -0.00067 -0.00088 -0.00155 1.89951 A31 1.91054 -0.00057 -0.00068 -0.00158 -0.00226 1.90827 A32 1.90889 0.00056 0.00091 0.00094 0.00185 1.91074 A33 1.91772 0.00062 0.00145 0.00063 0.00208 1.91980 A34 1.92586 0.00054 0.00113 0.00103 0.00216 1.92802 A35 1.89760 -0.00040 0.00225 -0.00152 0.00072 1.89832 A36 1.89688 -0.00009 0.00312 -0.00103 0.00208 1.89896 A37 1.90137 -0.00178 -0.00022 0.00124 0.00102 1.90239 A38 1.91900 0.00066 -0.00001 0.00192 0.00189 1.92089 A39 1.92123 0.00053 -0.00170 0.00106 -0.00064 1.92059 A40 1.92724 0.00102 -0.00326 -0.00170 -0.00496 1.92228 A41 1.90155 -0.00033 -0.00046 -0.00017 -0.00062 1.90093 A42 1.89266 -0.00019 -0.00024 -0.00022 -0.00046 1.89220 A43 1.88735 -0.00112 -0.00220 -0.00053 -0.00272 1.88463 A44 1.91698 0.00027 0.00160 -0.00042 0.00119 1.91817 A45 1.95014 0.00041 0.00040 0.00220 0.00260 1.95274 A46 1.91402 0.00091 0.00080 -0.00093 -0.00013 1.91388 D1 -2.72482 0.00031 0.00148 0.00165 0.00315 -2.72166 D2 1.42325 0.00016 -0.00123 0.00280 0.00157 1.42482 D3 -0.61202 0.00040 -0.00189 0.00540 0.00350 -0.60853 D4 0.43203 -0.00016 -0.00522 0.00797 0.00277 0.43480 D5 -1.70309 -0.00031 -0.00794 0.00913 0.00118 -1.70190 D6 2.54483 -0.00007 -0.00860 0.01173 0.00311 2.54794 D7 -1.32607 0.00286 -0.01374 -0.02541 -0.03915 -1.36522 D8 2.84031 0.00161 -0.01493 -0.03328 -0.04820 2.79211 D9 0.72229 0.00039 -0.01007 -0.03258 -0.04262 0.67967 D10 0.79415 0.00228 -0.01237 -0.02844 -0.04083 0.75332 D11 -1.32267 0.00103 -0.01356 -0.03631 -0.04988 -1.37254 D12 2.84251 -0.00019 -0.00870 -0.03561 -0.04430 2.79821 D13 2.85434 0.00202 -0.01469 -0.03093 -0.04565 2.80869 D14 0.73753 0.00078 -0.01589 -0.03881 -0.05470 0.68283 D15 -1.38049 -0.00045 -0.01103 -0.03810 -0.04912 -1.42961 D16 -2.79194 0.00108 -0.00106 0.00630 0.00524 -2.78670 D17 -0.72593 -0.00130 -0.00949 -0.00775 -0.01721 -0.74314 D18 1.34437 0.00010 -0.00043 0.00238 0.00196 1.34634 D19 -0.70607 0.00064 -0.00015 0.00253 0.00236 -0.70372 D20 1.35993 -0.00174 -0.00858 -0.01152 -0.02009 1.33984 D21 -2.85295 -0.00034 0.00048 -0.00140 -0.00092 -2.85387 D22 1.42465 0.00080 -0.00502 0.00285 -0.00219 1.42246 D23 -2.79253 -0.00158 -0.01345 -0.01119 -0.02464 -2.81717 D24 -0.72223 -0.00017 -0.00439 -0.00107 -0.00547 -0.72770 D25 -0.96828 -0.00129 -0.01258 0.01387 0.00129 -0.96699 D26 1.11162 -0.00129 -0.01315 0.01440 0.00124 1.11285 D27 -3.06448 -0.00134 -0.01260 0.01415 0.00155 -3.06293 D28 -3.08937 0.00151 -0.00803 0.02113 0.01310 -3.07627 D29 -1.00948 0.00151 -0.00860 0.02165 0.01305 -0.99643 D30 1.09761 0.00146 -0.00804 0.02140 0.01336 1.11098 D31 1.11473 0.00025 -0.00944 0.01715 0.00770 1.12244 D32 -3.08856 0.00024 -0.01002 0.01767 0.00765 -3.08091 D33 -0.98146 0.00020 -0.00946 0.01742 0.00796 -0.97350 D34 -0.76361 -0.00040 0.01060 -0.00698 0.00363 -0.75998 D35 -2.85217 -0.00092 0.00751 -0.00780 -0.00029 -2.85246 D36 1.33028 -0.00104 0.00974 -0.00587 0.00388 1.33416 D37 1.30099 -0.00022 0.01237 -0.01100 0.00139 1.30238 D38 -0.78757 -0.00074 0.00929 -0.01182 -0.00253 -0.79010 D39 -2.88830 -0.00086 0.01152 -0.00989 0.00164 -2.88666 D40 -2.90603 -0.00041 0.01497 -0.00713 0.00783 -2.89820 D41 1.28859 -0.00093 0.01189 -0.00796 0.00392 1.29251 D42 -0.81214 -0.00105 0.01412 -0.00602 0.00808 -0.80406 D43 -3.09261 0.00160 -0.01532 0.01585 0.00054 -3.09207 D44 1.10462 0.00158 -0.01685 0.01658 -0.00026 1.10436 D45 -0.96971 0.00123 -0.01643 0.01810 0.00168 -0.96803 D46 1.14537 -0.00028 -0.02071 0.01382 -0.00689 1.13848 D47 -0.94059 -0.00031 -0.02224 0.01455 -0.00769 -0.94828 D48 -3.01492 -0.00066 -0.02182 0.01607 -0.00575 -3.02067 D49 -0.93163 -0.00095 -0.02360 0.01140 -0.01221 -0.94384 D50 -3.01759 -0.00097 -0.02513 0.01213 -0.01301 -3.03060 D51 1.19127 -0.00132 -0.02471 0.01365 -0.01107 1.18021 D52 -3.13433 -0.00268 -0.01825 -0.03580 -0.05403 3.09483 D53 1.03805 -0.00072 -0.01353 -0.01877 -0.03232 1.00572 D54 -1.04239 -0.00096 -0.01712 -0.03181 -0.04894 -1.09133 D55 -0.94362 -0.00215 -0.01936 -0.02742 -0.04677 -0.99040 D56 -3.05444 -0.00019 -0.01465 -0.01040 -0.02507 -3.07951 D57 1.14831 -0.00043 -0.01823 -0.02344 -0.04168 1.10663 D58 1.14733 -0.00237 -0.01857 -0.02260 -0.04114 1.10620 D59 -0.96348 -0.00042 -0.01385 -0.00557 -0.01943 -0.98291 D60 -3.04391 -0.00065 -0.01744 -0.01861 -0.03605 -3.07996 D61 -0.96276 -0.00007 0.00336 -0.00609 -0.00270 -0.96546 D62 -3.07367 0.00083 0.00521 -0.01030 -0.00512 -3.07878 D63 1.11731 0.00216 -0.00023 -0.01312 -0.01336 1.10395 Item Value Threshold Converged? Maximum Force 0.003555 0.002500 NO RMS Force 0.001115 0.001667 YES Maximum Displacement 0.153672 0.010000 NO RMS Displacement 0.046157 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588418 0.000000 3 N 4.494136 3.882421 0.000000 4 O 1.237768 2.398605 5.724821 0.000000 5 O 1.270159 2.404455 3.937108 2.276204 0.000000 6 C 2.554123 1.527679 2.592860 3.638661 2.703100 7 C 3.133100 2.451208 1.535230 4.331935 2.825755 8 O 3.853019 2.515104 2.966979 4.790903 4.138373 9 C 5.159326 4.853960 1.504515 6.370821 4.364165 10 C 4.754391 4.352083 1.503386 5.955196 4.083412 11 C 5.556615 4.582547 1.506433 6.738104 5.230844 12 H 2.211843 1.099490 4.077464 2.859394 2.973771 13 H 2.211645 1.095755 4.713305 2.573604 3.242707 14 H 2.541137 2.101459 2.883138 3.601398 2.455484 15 H 2.647272 2.568555 2.156526 3.848767 2.015314 16 H 3.626548 2.714519 2.104621 4.712363 3.537769 17 H 3.962951 2.645421 3.872665 4.717940 4.443752 18 H 5.306628 4.918911 2.122815 6.462564 4.641536 19 H 4.804280 4.843947 2.124399 5.977428 3.815656 20 H 6.182365 5.839310 2.131748 7.404610 5.351251 21 H 4.152480 4.103406 2.122429 5.313103 3.326109 22 H 5.768045 5.427821 2.123603 6.971265 4.987903 23 H 4.913735 4.290620 2.123771 6.050735 4.477512 24 H 6.481050 5.592057 2.128529 7.685359 6.037131 25 H 5.803448 4.778910 2.120855 6.943293 5.547887 26 H 5.414109 4.241897 2.113741 6.527644 5.298175 6 7 8 9 10 6 C 0.000000 7 C 1.511640 0.000000 8 O 1.443719 2.404035 0.000000 9 C 3.820080 2.445968 4.408568 0.000000 10 C 2.922047 2.511601 3.251714 2.450753 0.000000 11 C 3.281261 2.499635 2.976194 2.453653 2.455360 12 H 2.180610 2.575681 2.952407 4.884020 4.876805 13 H 2.162805 3.391023 2.656461 5.824527 5.036856 14 H 1.098568 2.151102 2.087302 4.062887 2.651164 15 H 2.072389 1.099184 3.308441 2.527174 2.885251 16 H 2.159204 1.094844 2.696009 2.762463 3.395634 17 H 1.959362 3.234116 0.969900 5.322034 3.941943 18 H 4.110335 2.611628 4.679727 1.091059 3.394581 19 H 3.961807 2.685511 4.835638 1.090823 2.647501 20 H 4.677001 3.406618 5.067249 1.092112 2.710006 21 H 2.876700 2.609354 3.600714 2.796089 1.090669 22 H 4.003199 3.432666 4.228685 2.556394 1.091618 23 H 2.785420 2.875350 2.702130 3.381878 1.088472 24 H 4.210991 3.443787 3.851575 2.720372 2.630951 25 H 3.725280 2.740315 3.480948 2.621797 3.394026 26 H 2.926556 2.668370 2.186041 3.387240 2.728196 11 12 13 14 15 11 C 0.000000 12 H 4.618962 0.000000 13 H 5.235179 1.759680 0.000000 14 H 3.800841 3.018733 2.582069 0.000000 15 H 3.420348 2.735459 3.629502 2.369505 0.000000 16 H 2.528617 2.385012 3.605439 3.066852 1.815656 17 H 3.900197 3.232261 2.387728 2.335668 4.009705 18 H 2.708125 4.702973 5.918910 4.584546 2.705858 19 H 3.398671 4.974762 5.862841 3.999760 2.313998 20 H 2.647499 5.903725 6.761171 4.841659 3.581500 21 H 3.387132 4.752484 4.825033 2.308236 2.587643 22 H 2.796804 5.903735 6.127354 3.723581 3.736625 23 H 2.569512 4.910113 4.762361 2.480854 3.470635 24 H 1.092728 5.691275 6.228532 4.556084 4.249227 25 H 1.091014 4.558267 5.477465 4.445960 3.616977 26 H 1.088925 4.364327 4.693570 3.489126 3.722743 16 17 18 19 20 16 H 0.000000 17 H 3.553306 0.000000 18 H 2.493228 5.623091 0.000000 19 H 3.218462 5.670497 1.781566 0.000000 20 H 3.699449 5.979316 1.788308 1.793246 0.000000 21 H 3.654095 4.169304 3.737518 2.553682 3.241269 22 H 4.208109 4.924315 3.595609 2.787087 2.362552 23 H 3.699100 3.248828 4.212582 3.691218 3.612819 24 H 3.570186 4.710423 3.135324 3.686425 2.454645 25 H 2.325524 4.422811 2.414959 3.642390 2.891076 26 H 2.719901 3.027323 3.650823 4.211933 3.671561 21 22 23 24 25 21 H 0.000000 22 H 1.788268 0.000000 23 H 1.785503 1.787334 0.000000 24 H 3.679072 2.535300 2.765850 0.000000 25 H 4.213188 3.722493 3.612991 1.787756 0.000000 26 H 3.622798 3.271368 2.402639 1.807434 1.781956 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644319 -0.471407 -0.002173 2 6 0 1.838963 0.815202 -0.470265 3 7 0 -1.847284 -0.326869 -0.045468 4 8 0 3.877214 -0.383501 -0.067837 5 8 0 1.907269 -1.438050 0.366150 6 6 0 0.458481 0.836692 0.183654 7 6 0 -0.418079 -0.135454 -0.572408 8 8 0 -0.195332 2.123376 0.219715 9 6 0 -2.347154 -1.639203 -0.585352 10 6 0 -1.879430 -0.367919 1.457014 11 6 0 -2.743029 0.781744 -0.533278 12 1 0 1.758679 0.816914 -1.566819 13 1 0 2.396775 1.717734 -0.196480 14 1 0 0.621326 0.476605 1.208675 15 1 0 0.118343 -1.091717 -0.494830 16 1 0 -0.538559 0.177619 -1.614595 17 1 0 0.414110 2.737099 0.658611 18 1 0 -2.258222 -1.626699 -1.672709 19 1 0 -1.732756 -2.443947 -0.179400 20 1 0 -3.392007 -1.774141 -0.297632 21 1 0 -1.056214 -0.990980 1.808681 22 1 0 -2.833082 -0.791875 1.777075 23 1 0 -1.771552 0.644634 1.841554 24 1 0 -3.738513 0.648111 -0.102921 25 1 0 -2.798364 0.726522 -1.621487 26 1 0 -2.296606 1.729679 -0.236828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9033844 0.6250274 0.5362747 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.7226906514 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.122519385 A.U. after 12 cycles Convg = 0.6843D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002999290 RMS 0.001034784 Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 1.96D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00179 0.00242 0.00283 0.00389 0.00445 Eigenvalues --- 0.00629 0.01335 0.02723 0.04066 0.04196 Eigenvalues --- 0.04576 0.04799 0.05009 0.05066 0.05502 Eigenvalues --- 0.05759 0.05805 0.05861 0.05867 0.05932 Eigenvalues --- 0.06014 0.06053 0.06834 0.07160 0.08685 Eigenvalues --- 0.09321 0.11304 0.12960 0.13753 0.15272 Eigenvalues --- 0.15532 0.15882 0.15972 0.16007 0.16021 Eigenvalues --- 0.16044 0.16123 0.16441 0.16492 0.17206 Eigenvalues --- 0.18765 0.20712 0.22503 0.24245 0.25894 Eigenvalues --- 0.26623 0.30398 0.31329 0.31649 0.32604 Eigenvalues --- 0.33200 0.33800 0.34224 0.34263 0.34371 Eigenvalues --- 0.34383 0.34394 0.34396 0.34410 0.34467 Eigenvalues --- 0.34524 0.34538 0.34688 0.35135 0.35512 Eigenvalues --- 0.41870 0.51028 0.52653 0.57292 0.92622 Eigenvalues --- 0.98675 2.414501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.89910 0.76887 -0.47128 -0.34446 0.31093 DIIS coeff's: -0.19294 -0.02660 0.07295 -0.04489 -0.02482 DIIS coeff's: 0.05314 Cosine: 0.116 > 0.000 Length: 1.089 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.03413229 RMS(Int)= 0.00037769 Iteration 2 RMS(Cart)= 0.00056024 RMS(Int)= 0.00003854 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003854 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00168 0.00087 -0.00393 -0.00048 -0.00442 2.99726 R2 2.33904 -0.00164 0.00042 -0.00147 -0.00105 2.33799 R3 2.40025 0.00246 -0.00021 0.00320 0.00300 2.40325 R4 2.88690 0.00138 0.00053 0.00303 0.00356 2.89045 R5 2.07774 0.00004 0.00043 0.00001 0.00044 2.07818 R6 2.07068 0.00070 -0.00143 0.00118 -0.00026 2.07042 R7 2.90116 0.00073 -0.00306 0.00325 0.00019 2.90136 R8 2.84312 -0.00136 0.00132 -0.00126 0.00006 2.84319 R9 2.84099 -0.00046 0.00098 0.00065 0.00163 2.84262 R10 2.84675 -0.00059 -0.00094 0.00029 -0.00065 2.84610 R11 2.85659 -0.00005 0.00012 -0.00216 -0.00204 2.85454 R12 2.72823 0.00055 -0.00152 -0.00046 -0.00198 2.72625 R13 2.07599 -0.00137 -0.00031 -0.00103 -0.00133 2.07466 R14 2.07716 -0.00026 -0.00095 0.00067 -0.00028 2.07687 R15 2.06896 -0.00054 0.00074 -0.00113 -0.00039 2.06856 R16 1.83285 -0.00015 -0.00015 -0.00048 -0.00063 1.83221 R17 2.06180 -0.00002 0.00008 -0.00005 0.00002 2.06183 R18 2.06136 -0.00002 0.00007 -0.00020 -0.00013 2.06123 R19 2.06379 0.00015 -0.00004 -0.00008 -0.00012 2.06368 R20 2.06107 0.00052 -0.00062 0.00049 -0.00013 2.06094 R21 2.06286 0.00038 0.00008 0.00015 0.00023 2.06309 R22 2.05691 0.00049 -0.00048 0.00036 -0.00012 2.05679 R23 2.06496 -0.00002 -0.00012 -0.00011 -0.00023 2.06473 R24 2.06172 0.00031 -0.00010 0.00033 0.00023 2.06195 R25 2.05777 -0.00001 0.00015 0.00032 0.00047 2.05824 A1 2.01735 0.00025 0.00237 0.00207 0.00440 2.02175 A2 1.99071 -0.00003 -0.00130 -0.00105 -0.00239 1.98831 A3 2.27500 -0.00022 -0.00091 -0.00099 -0.00194 2.27306 A4 1.92135 0.00026 -0.00477 0.00062 -0.00415 1.91720 A5 1.90942 -0.00100 -0.00202 0.00201 -0.00003 1.90939 A6 1.91285 0.00077 0.00495 -0.00040 0.00461 1.91746 A7 1.94003 0.00020 0.00222 0.00014 0.00231 1.94233 A8 1.91929 -0.00035 0.00082 -0.00085 0.00005 1.91933 A9 1.85989 0.00013 -0.00107 -0.00158 -0.00262 1.85727 A10 1.87014 0.00144 0.00112 -0.00145 -0.00030 1.86983 A11 1.94586 -0.00235 -0.00269 -0.00014 -0.00283 1.94303 A12 1.92906 0.00048 -0.00032 0.00156 0.00117 1.93023 A13 1.90467 -0.00016 0.00124 -0.00209 -0.00084 1.90383 A14 1.90515 -0.00068 0.00149 0.00018 0.00164 1.90679 A15 1.90816 0.00127 -0.00054 0.00182 0.00119 1.90936 A16 1.87639 -0.00168 0.00077 -0.00434 -0.00358 1.87282 A17 2.01802 0.00097 0.00041 0.00177 0.00226 2.02027 A18 1.83468 0.00155 -0.00339 -0.00028 -0.00373 1.83094 A19 1.89974 0.00086 0.00012 -0.00160 -0.00141 1.89833 A20 1.91967 -0.00217 0.00203 0.00020 0.00214 1.92180 A21 1.91341 0.00026 0.00013 0.00415 0.00428 1.91769 A22 2.03570 -0.00226 -0.00026 0.00093 0.00060 2.03630 A23 1.89824 -0.00039 -0.00359 -0.00132 -0.00505 1.89318 A24 1.83375 0.00234 0.00140 -0.00138 -0.00004 1.83371 A25 1.81440 0.00010 -0.00264 -0.00036 -0.00295 1.81145 A26 1.93480 0.00029 0.00190 -0.00366 -0.00173 1.93307 A27 1.94944 -0.00019 0.00334 0.00638 0.00989 1.95933 A28 1.86574 -0.00036 0.00080 -0.00092 -0.00011 1.86562 A29 1.89710 -0.00041 0.00011 -0.00146 -0.00135 1.89576 A30 1.89951 -0.00049 0.00074 -0.00155 -0.00081 1.89869 A31 1.90827 -0.00025 0.00039 -0.00100 -0.00061 1.90766 A32 1.91074 0.00045 -0.00011 0.00116 0.00104 1.91178 A33 1.91980 0.00036 -0.00038 0.00100 0.00061 1.92041 A34 1.92802 0.00031 -0.00071 0.00177 0.00106 1.92907 A35 1.89832 -0.00086 0.00134 -0.00321 -0.00188 1.89644 A36 1.89896 -0.00054 0.00202 -0.00158 0.00042 1.89939 A37 1.90239 -0.00187 0.00119 -0.00015 0.00104 1.90343 A38 1.92089 0.00097 0.00035 0.00147 0.00181 1.92270 A39 1.92059 0.00083 -0.00132 0.00166 0.00033 1.92092 A40 1.92228 0.00139 -0.00342 0.00169 -0.00173 1.92055 A41 1.90093 -0.00015 0.00037 -0.00011 0.00026 1.90119 A42 1.89220 -0.00013 0.00003 -0.00007 -0.00004 1.89215 A43 1.88463 -0.00066 -0.00018 -0.00011 -0.00030 1.88433 A44 1.91817 0.00014 0.00064 -0.00063 0.00001 1.91818 A45 1.95274 0.00008 -0.00055 0.00084 0.00028 1.95302 A46 1.91388 0.00069 -0.00029 0.00007 -0.00022 1.91367 D1 -2.72166 0.00007 0.00025 0.00645 0.00676 -2.71491 D2 1.42482 0.00031 0.00207 0.00456 0.00659 1.43141 D3 -0.60853 0.00029 0.00161 0.00554 0.00712 -0.60140 D4 0.43480 -0.00015 -0.00231 0.00408 0.00183 0.43663 D5 -1.70190 0.00010 -0.00049 0.00219 0.00166 -1.70024 D6 2.54794 0.00008 -0.00095 0.00317 0.00220 2.55014 D7 -1.36522 0.00300 -0.01323 -0.00411 -0.01739 -1.38261 D8 2.79211 0.00252 -0.01443 0.00007 -0.01435 2.77776 D9 0.67967 0.00050 -0.01241 -0.00604 -0.01842 0.66125 D10 0.75332 0.00204 -0.01758 -0.00107 -0.01870 0.73462 D11 -1.37254 0.00157 -0.01878 0.00311 -0.01566 -1.38820 D12 2.79821 -0.00046 -0.01676 -0.00300 -0.01973 2.77848 D13 2.80869 0.00210 -0.01697 -0.00347 -0.02049 2.78820 D14 0.68283 0.00163 -0.01817 0.00071 -0.01745 0.66538 D15 -1.42961 -0.00040 -0.01615 -0.00540 -0.02152 -1.45113 D16 -2.78670 0.00057 -0.00074 -0.00165 -0.00237 -2.78906 D17 -0.74314 -0.00102 -0.00697 -0.00250 -0.00948 -0.75262 D18 1.34634 -0.00016 -0.00404 0.00355 -0.00049 1.34585 D19 -0.70372 -0.00007 -0.00003 -0.00518 -0.00520 -0.70892 D20 1.33984 -0.00166 -0.00626 -0.00603 -0.01232 1.32752 D21 -2.85387 -0.00080 -0.00333 0.00002 -0.00332 -2.85719 D22 1.42246 0.00027 -0.00297 -0.00187 -0.00481 1.41764 D23 -2.81717 -0.00132 -0.00920 -0.00272 -0.01193 -2.82910 D24 -0.72770 -0.00046 -0.00627 0.00333 -0.00293 -0.73063 D25 -0.96699 -0.00093 -0.01592 0.01038 -0.00554 -0.97253 D26 1.11285 -0.00091 -0.01557 0.01003 -0.00553 1.10733 D27 -3.06293 -0.00098 -0.01575 0.01064 -0.00511 -3.06803 D28 -3.07627 0.00114 -0.01407 0.01257 -0.00148 -3.07776 D29 -0.99643 0.00116 -0.01371 0.01223 -0.00148 -0.99790 D30 1.11098 0.00109 -0.01390 0.01284 -0.00105 1.10992 D31 1.12244 0.00009 -0.01489 0.01150 -0.00341 1.11903 D32 -3.08091 0.00012 -0.01454 0.01116 -0.00340 -3.08430 D33 -0.97350 0.00004 -0.01472 0.01176 -0.00297 -0.97647 D34 -0.75998 -0.00050 0.01545 0.01044 0.02592 -0.73406 D35 -2.85246 -0.00085 0.01309 0.01148 0.02460 -2.82786 D36 1.33416 -0.00110 0.01532 0.01046 0.02582 1.35998 D37 1.30238 -0.00025 0.01607 0.00725 0.02332 1.32570 D38 -0.79010 -0.00060 0.01371 0.00829 0.02199 -0.76811 D39 -2.88666 -0.00085 0.01594 0.00728 0.02321 -2.86345 D40 -2.89820 -0.00041 0.01823 0.00730 0.02551 -2.87269 D41 1.29251 -0.00077 0.01587 0.00834 0.02418 1.31669 D42 -0.80406 -0.00102 0.01810 0.00732 0.02541 -0.77865 D43 -3.09207 0.00129 -0.00347 -0.01020 -0.01366 -3.10572 D44 1.10436 0.00129 -0.00448 -0.00933 -0.01379 1.09057 D45 -0.96803 0.00091 -0.00404 -0.00932 -0.01334 -0.98137 D46 1.13848 -0.00033 -0.00549 -0.00946 -0.01497 1.12351 D47 -0.94828 -0.00034 -0.00650 -0.00859 -0.01510 -0.96338 D48 -3.02067 -0.00071 -0.00606 -0.00858 -0.01465 -3.03532 D49 -0.94384 -0.00049 -0.00751 -0.00811 -0.01563 -0.95947 D50 -3.03060 -0.00049 -0.00851 -0.00724 -0.01577 -3.04636 D51 1.18021 -0.00087 -0.00808 -0.00723 -0.01532 1.16489 D52 3.09483 -0.00262 -0.02445 -0.01543 -0.03982 3.05501 D53 1.00572 -0.00092 -0.01761 -0.01404 -0.03171 0.97401 D54 -1.09133 -0.00091 -0.02139 -0.01952 -0.04083 -1.13215 D55 -0.99040 -0.00198 -0.02319 -0.01708 -0.04025 -1.03065 D56 -3.07951 -0.00028 -0.01634 -0.01569 -0.03214 -3.11165 D57 1.10663 -0.00027 -0.02013 -0.02118 -0.04126 1.06537 D58 1.10620 -0.00245 -0.02174 -0.01287 -0.03458 1.07161 D59 -0.98291 -0.00075 -0.01489 -0.01148 -0.02647 -1.00939 D60 -3.07996 -0.00074 -0.01868 -0.01697 -0.03559 -3.11555 D61 -0.96546 -0.00033 -0.01397 -0.01735 -0.03130 -0.99676 D62 -3.07878 0.00054 -0.01539 -0.01168 -0.02711 -3.10589 D63 1.10395 0.00251 -0.01801 -0.01345 -0.03144 1.07250 Item Value Threshold Converged? Maximum Force 0.002999 0.002500 NO RMS Force 0.001035 0.001667 YES Maximum Displacement 0.113223 0.010000 NO RMS Displacement 0.034131 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586080 0.000000 3 N 4.475972 3.879985 0.000000 4 O 1.237212 2.399335 5.707678 0.000000 5 O 1.271744 2.401835 3.905240 2.276120 0.000000 6 C 2.550012 1.529561 2.592507 3.636009 2.694471 7 C 3.136517 2.448643 1.535332 4.335306 2.831004 8 O 3.847041 2.517621 2.986085 4.786680 4.127457 9 C 5.142964 4.844151 1.504549 6.352774 4.343005 10 C 4.699375 4.336748 1.504250 5.898276 4.000571 11 C 5.554764 4.597697 1.506092 6.741421 5.211009 12 H 2.209930 1.099724 4.078830 2.863200 2.970690 13 H 2.212889 1.095619 4.714078 2.578231 3.243882 14 H 2.525390 2.099700 2.869317 3.586648 2.429780 15 H 2.638860 2.545878 2.152756 3.837041 2.024685 16 H 3.661393 2.729362 2.104528 4.749769 3.577034 17 H 3.958913 2.660411 3.879803 4.718052 4.428110 18 H 5.316055 4.917716 2.121869 6.472505 4.656036 19 H 4.770744 4.818184 2.123782 5.938240 3.781648 20 H 6.157922 5.830768 2.131286 7.378305 5.314873 21 H 4.061462 4.053024 2.121756 5.217375 3.209848 22 H 5.701443 5.410216 2.124759 6.900359 4.888089 23 H 4.882841 4.304187 2.125233 6.019871 4.414664 24 H 6.470747 5.606835 2.128330 7.679310 6.003753 25 H 5.813057 4.789053 2.120616 6.959543 5.548689 26 H 5.419428 4.272054 2.113405 6.540337 5.279816 6 7 8 9 10 6 C 0.000000 7 C 1.510559 0.000000 8 O 1.442670 2.401089 0.000000 9 C 3.819644 2.445803 4.421181 0.000000 10 C 2.921348 2.509971 3.294744 2.450749 0.000000 11 C 3.279311 2.500453 2.987720 2.454829 2.456823 12 H 2.184104 2.567506 2.964146 4.867344 4.866499 13 H 2.164393 3.385818 2.654686 5.817435 5.034800 14 H 1.097862 2.151170 2.088914 4.058369 2.628474 15 H 2.069063 1.099035 3.304888 2.525837 2.873044 16 H 2.156860 1.094637 2.672384 2.761876 3.395042 17 H 1.958123 3.231733 0.969566 5.326850 3.961584 18 H 4.110184 2.612835 4.677910 1.091072 3.394294 19 H 3.959263 2.681765 4.848670 1.090754 2.647063 20 H 4.675971 3.406378 5.086469 1.092050 2.708623 21 H 2.854871 2.595047 3.620116 2.806323 1.090601 22 H 4.003358 3.428803 4.281417 2.547764 1.091740 23 H 2.804595 2.887031 2.769831 3.379749 1.088406 24 H 4.214422 3.444626 3.880475 2.714667 2.639757 25 H 3.712800 2.734671 3.461524 2.630249 3.396110 26 H 2.928766 2.675397 2.203635 3.388858 2.721929 11 12 13 14 15 11 C 0.000000 12 H 4.654343 0.000000 13 H 5.248168 1.758041 0.000000 14 H 3.776236 3.016197 2.589261 0.000000 15 H 3.419832 2.691424 3.610591 2.377581 0.000000 16 H 2.530959 2.402798 3.605289 3.066014 1.821429 17 H 3.902520 3.264210 2.404688 2.326212 4.005422 18 H 2.706875 4.693848 5.913562 4.584308 2.712684 19 H 3.399058 4.931147 5.844135 4.001753 2.306612 20 H 2.649938 5.894110 6.756934 4.830107 3.578168 21 H 3.384431 4.700939 4.790125 2.274275 2.564264 22 H 2.811094 5.891655 6.125984 3.699709 3.715835 23 H 2.562167 4.934728 4.790107 2.469750 3.474146 24 H 1.092607 5.723802 6.246570 4.535688 4.246159 25 H 1.091135 4.589041 5.477637 4.419337 3.616533 26 H 1.089176 4.425899 4.721167 3.458332 3.726300 16 17 18 19 20 16 H 0.000000 17 H 3.541730 0.000000 18 H 2.493212 5.620706 0.000000 19 H 3.213546 5.675055 1.782178 0.000000 20 H 3.700384 5.987163 1.788650 1.793796 0.000000 21 H 3.641763 4.165874 3.744634 2.566958 3.254303 22 H 4.207923 4.954209 3.588913 2.771389 2.354613 23 H 3.708731 3.289431 4.211064 3.692985 3.602634 24 H 3.569574 4.726815 3.123511 3.683220 2.448932 25 H 2.319049 4.404047 2.420440 3.647825 2.906022 26 H 2.733624 3.032270 3.654588 4.211823 3.670988 21 22 23 24 25 21 H 0.000000 22 H 1.789443 0.000000 23 H 1.785600 1.786302 0.000000 24 H 3.688049 2.560143 2.761834 0.000000 25 H 4.210690 3.738646 3.605836 1.787761 0.000000 26 H 3.607661 3.278834 2.388316 1.807716 1.782125 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.630985 -0.475901 -0.003719 2 6 0 1.840518 0.813926 -0.480333 3 7 0 -1.842318 -0.327123 -0.045581 4 8 0 3.864843 -0.402877 -0.058068 5 8 0 1.880237 -1.433383 0.366330 6 6 0 0.458435 0.847341 0.174102 7 6 0 -0.426554 -0.104126 -0.596153 8 8 0 -0.181035 2.139631 0.222690 9 6 0 -2.344068 -1.622119 -0.624285 10 6 0 -1.835944 -0.428932 1.455206 11 6 0 -2.757110 0.792602 -0.467107 12 1 0 1.762852 0.810164 -1.577305 13 1 0 2.403059 1.715258 -0.212882 14 1 0 0.619373 0.471975 1.193170 15 1 0 0.117108 -1.058418 -0.555693 16 1 0 -0.572520 0.246771 -1.622698 17 1 0 0.422630 2.735188 0.692751 18 1 0 -2.284081 -1.563938 -1.712153 19 1 0 -1.710867 -2.435236 -0.267014 20 1 0 -3.379515 -1.778687 -0.314592 21 1 0 -0.984113 -1.037954 1.759980 22 1 0 -2.767759 -0.895528 1.780638 23 1 0 -1.751261 0.570065 1.878835 24 1 0 -3.745160 0.626176 -0.031387 25 1 0 -2.826094 0.789864 -1.556056 26 1 0 -2.317363 1.730453 -0.130414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8925860 0.6292615 0.5387026 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.1162004356 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.122525665 A.U. after 12 cycles Convg = 0.5946D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003148820 RMS 0.001067882 Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D-01 RLast= 1.61D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00064 0.00244 0.00285 0.00369 0.00467 Eigenvalues --- 0.00716 0.01333 0.02771 0.04098 0.04362 Eigenvalues --- 0.04686 0.04832 0.05038 0.05088 0.05532 Eigenvalues --- 0.05770 0.05798 0.05860 0.05876 0.05933 Eigenvalues --- 0.06026 0.06065 0.06849 0.07347 0.08845 Eigenvalues --- 0.09609 0.11260 0.13117 0.14443 0.15453 Eigenvalues --- 0.15688 0.15856 0.16006 0.16019 0.16036 Eigenvalues --- 0.16105 0.16361 0.16443 0.16510 0.18246 Eigenvalues --- 0.18937 0.20538 0.22890 0.25295 0.26094 Eigenvalues --- 0.29924 0.30727 0.31507 0.32042 0.32564 Eigenvalues --- 0.33227 0.33850 0.34226 0.34258 0.34375 Eigenvalues --- 0.34383 0.34394 0.34402 0.34414 0.34467 Eigenvalues --- 0.34532 0.34618 0.34835 0.35148 0.36441 Eigenvalues --- 0.41743 0.51276 0.52579 0.58597 0.82500 Eigenvalues --- 0.98294 1.235601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.20301 0.68390 0.29904 -0.07521 -0.12917 DIIS coeff's: 0.22354 -0.15656 -0.04383 0.06580 -0.06280 DIIS coeff's: -0.01545 0.00773 Cosine: 0.804 > 0.000 Length: 1.151 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01400489 RMS(Int)= 0.00007937 Iteration 2 RMS(Cart)= 0.00010625 RMS(Int)= 0.00002596 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002596 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99726 0.00126 0.00246 -0.00032 0.00214 2.99940 R2 2.33799 -0.00118 0.00120 -0.00059 0.00061 2.33860 R3 2.40325 0.00194 -0.00301 0.00174 -0.00127 2.40198 R4 2.89045 0.00087 -0.00391 0.00121 -0.00270 2.88775 R5 2.07818 -0.00003 -0.00044 0.00005 -0.00039 2.07779 R6 2.07042 0.00072 -0.00007 0.00053 0.00046 2.07088 R7 2.90136 0.00057 -0.00148 0.00139 -0.00009 2.90126 R8 2.84319 -0.00129 0.00070 -0.00101 -0.00031 2.84288 R9 2.84262 -0.00047 -0.00223 0.00048 -0.00175 2.84088 R10 2.84610 -0.00073 0.00081 -0.00050 0.00030 2.84641 R11 2.85454 0.00037 0.00121 -0.00053 0.00069 2.85523 R12 2.72625 0.00089 0.00082 -0.00017 0.00066 2.72691 R13 2.07466 -0.00132 0.00217 -0.00084 0.00132 2.07598 R14 2.07687 -0.00039 0.00058 -0.00029 0.00029 2.07716 R15 2.06856 -0.00048 0.00060 -0.00040 0.00020 2.06876 R16 1.83221 0.00015 0.00092 -0.00013 0.00079 1.83300 R17 2.06183 0.00002 -0.00003 -0.00001 -0.00004 2.06179 R18 2.06123 0.00002 0.00017 -0.00009 0.00009 2.06131 R19 2.06368 0.00015 0.00011 0.00003 0.00014 2.06382 R20 2.06094 0.00071 0.00028 0.00034 0.00062 2.06156 R21 2.06309 0.00028 -0.00032 0.00015 -0.00017 2.06292 R22 2.05679 0.00055 0.00020 0.00013 0.00033 2.05712 R23 2.06473 0.00008 0.00014 0.00005 0.00019 2.06491 R24 2.06195 0.00024 -0.00022 0.00020 -0.00003 2.06192 R25 2.05824 -0.00008 -0.00041 0.00000 -0.00041 2.05784 A1 2.02175 0.00000 -0.00324 0.00069 -0.00259 2.01916 A2 1.98831 0.00005 0.00239 -0.00037 0.00197 1.99029 A3 2.27306 -0.00006 0.00094 -0.00031 0.00059 2.27365 A4 1.91720 0.00006 0.00139 0.00017 0.00153 1.91873 A5 1.90939 -0.00091 0.00039 0.00109 0.00145 1.91084 A6 1.91746 0.00081 -0.00298 -0.00010 -0.00303 1.91444 A7 1.94233 0.00008 -0.00219 -0.00014 -0.00247 1.93986 A8 1.91933 -0.00022 0.00060 -0.00040 0.00023 1.91957 A9 1.85727 0.00020 0.00288 -0.00065 0.00225 1.85953 A10 1.86983 0.00157 -0.00084 0.00038 -0.00043 1.86940 A11 1.94303 -0.00233 0.00293 -0.00107 0.00183 1.94486 A12 1.93023 0.00029 -0.00036 0.00065 0.00025 1.93048 A13 1.90383 -0.00031 0.00096 -0.00120 -0.00024 1.90359 A14 1.90679 -0.00069 -0.00149 -0.00042 -0.00191 1.90487 A15 1.90936 0.00146 -0.00113 0.00160 0.00040 1.90975 A16 1.87282 -0.00168 0.00277 -0.00176 0.00094 1.87376 A17 2.02027 0.00103 -0.00206 0.00078 -0.00129 2.01898 A18 1.83094 0.00157 0.00351 0.00016 0.00361 1.83455 A19 1.89833 0.00092 -0.00046 -0.00044 -0.00092 1.89741 A20 1.92180 -0.00218 -0.00100 0.00021 -0.00081 1.92099 A21 1.91769 0.00011 -0.00247 0.00103 -0.00140 1.91630 A22 2.03630 -0.00300 0.00013 -0.00022 -0.00009 2.03621 A23 1.89318 -0.00073 0.00391 -0.00170 0.00221 1.89540 A24 1.83371 0.00283 0.00041 0.00068 0.00105 1.83476 A25 1.81145 0.00093 0.00272 -0.00042 0.00233 1.81378 A26 1.93307 0.00029 0.00187 -0.00103 0.00082 1.93389 A27 1.95933 -0.00049 -0.00977 0.00287 -0.00689 1.95244 A28 1.86562 -0.00017 -0.00077 -0.00053 -0.00130 1.86433 A29 1.89576 -0.00016 0.00207 -0.00096 0.00111 1.89687 A30 1.89869 -0.00044 0.00149 -0.00095 0.00054 1.89923 A31 1.90766 -0.00018 0.00121 -0.00058 0.00063 1.90829 A32 1.91178 0.00032 -0.00152 0.00081 -0.00071 1.91107 A33 1.92041 0.00022 -0.00142 0.00073 -0.00069 1.91972 A34 1.92907 0.00021 -0.00172 0.00089 -0.00083 1.92825 A35 1.89644 -0.00092 0.00108 -0.00108 -0.00000 1.89643 A36 1.89939 -0.00057 0.00014 -0.00057 -0.00043 1.89895 A37 1.90343 -0.00166 -0.00051 0.00003 -0.00049 1.90294 A38 1.92270 0.00096 -0.00171 0.00088 -0.00083 1.92187 A39 1.92092 0.00080 0.00024 0.00022 0.00045 1.92137 A40 1.92055 0.00132 0.00080 0.00049 0.00128 1.92183 A41 1.90119 -0.00021 0.00015 -0.00044 -0.00030 1.90089 A42 1.89215 -0.00003 0.00028 -0.00024 0.00005 1.89220 A43 1.88433 -0.00066 0.00151 -0.00065 0.00086 1.88518 A44 1.91818 0.00015 -0.00029 0.00021 -0.00008 1.91810 A45 1.95302 0.00016 -0.00104 0.00094 -0.00010 1.95292 A46 1.91367 0.00056 -0.00052 0.00013 -0.00040 1.91327 D1 -2.71491 -0.00025 -0.00356 0.00334 -0.00014 -2.71505 D2 1.43141 0.00021 -0.00160 0.00269 0.00101 1.43242 D3 -0.60140 0.00003 -0.00371 0.00290 -0.00081 -0.60221 D4 0.43663 0.00004 -0.00036 0.00272 0.00243 0.43906 D5 -1.70024 0.00049 0.00160 0.00206 0.00358 -1.69666 D6 2.55014 0.00032 -0.00051 0.00227 0.00176 2.55190 D7 -1.38261 0.00315 0.01952 -0.00149 0.01803 -1.36457 D8 2.77776 0.00255 0.01946 -0.00009 0.01936 2.79712 D9 0.66125 0.00065 0.02125 -0.00197 0.01930 0.68055 D10 0.73462 0.00209 0.01936 -0.00009 0.01925 0.75387 D11 -1.38820 0.00149 0.01930 0.00131 0.02058 -1.36762 D12 2.77848 -0.00041 0.02109 -0.00057 0.02051 2.79899 D13 2.78820 0.00225 0.02188 -0.00122 0.02066 2.80886 D14 0.66538 0.00164 0.02182 0.00017 0.02199 0.68737 D15 -1.45113 -0.00025 0.02361 -0.00171 0.02193 -1.42920 D16 -2.78906 0.00026 -0.00460 -0.00292 -0.00751 -2.79658 D17 -0.75262 -0.00096 0.00189 -0.00483 -0.00297 -0.75558 D18 1.34585 -0.00036 -0.00736 -0.00197 -0.00933 1.33652 D19 -0.70892 -0.00047 -0.00228 -0.00475 -0.00703 -0.71594 D20 1.32752 -0.00169 0.00420 -0.00667 -0.00248 1.32505 D21 -2.85719 -0.00109 -0.00504 -0.00380 -0.00885 -2.86604 D22 1.41764 -0.00001 -0.00211 -0.00300 -0.00509 1.41255 D23 -2.82910 -0.00123 0.00438 -0.00492 -0.00054 -2.82964 D24 -0.73063 -0.00063 -0.00487 -0.00205 -0.00691 -0.73754 D25 -0.97253 -0.00086 -0.00501 0.00696 0.00195 -0.97058 D26 1.10733 -0.00081 -0.00479 0.00683 0.00204 1.10937 D27 -3.06803 -0.00093 -0.00524 0.00698 0.00175 -3.06629 D28 -3.07776 0.00119 -0.00856 0.00869 0.00014 -3.07762 D29 -0.99790 0.00124 -0.00834 0.00857 0.00023 -0.99767 D30 1.10992 0.00112 -0.00880 0.00872 -0.00006 1.10986 D31 1.11903 0.00001 -0.00677 0.00772 0.00094 1.11997 D32 -3.08430 0.00006 -0.00655 0.00759 0.00103 -3.08327 D33 -0.97647 -0.00006 -0.00700 0.00775 0.00073 -0.97574 D34 -0.73406 -0.00066 -0.01568 0.00400 -0.01166 -0.74572 D35 -2.82786 -0.00095 -0.01433 0.00391 -0.01040 -2.83827 D36 1.35998 -0.00122 -0.01507 0.00364 -0.01141 1.34857 D37 1.32570 -0.00032 -0.01430 0.00307 -0.01125 1.31445 D38 -0.76811 -0.00061 -0.01295 0.00298 -0.00999 -0.77810 D39 -2.86345 -0.00088 -0.01369 0.00271 -0.01099 -2.87444 D40 -2.87269 -0.00047 -0.01626 0.00280 -0.01348 -2.88616 D41 1.31669 -0.00076 -0.01491 0.00270 -0.01222 1.30447 D42 -0.77865 -0.00103 -0.01565 0.00244 -0.01322 -0.79187 D43 -3.10572 0.00136 0.00993 -0.00334 0.00660 -3.09913 D44 1.09057 0.00131 0.01004 -0.00320 0.00684 1.09741 D45 -0.98137 0.00102 0.00966 -0.00286 0.00681 -0.97456 D46 1.12351 -0.00031 0.01207 -0.00393 0.00814 1.13165 D47 -0.96338 -0.00036 0.01217 -0.00379 0.00838 -0.95501 D48 -3.03532 -0.00064 0.01180 -0.00345 0.00835 -3.02697 D49 -0.95947 -0.00040 0.01251 -0.00318 0.00934 -0.95013 D50 -3.04636 -0.00045 0.01261 -0.00304 0.00958 -3.03678 D51 1.16489 -0.00073 0.01224 -0.00269 0.00955 1.17444 D52 3.05501 -0.00279 0.02457 -0.01069 0.01390 3.06891 D53 0.97401 -0.00086 0.01764 -0.00814 0.00951 0.98352 D54 -1.13215 -0.00097 0.02664 -0.01077 0.01590 -1.11626 D55 -1.03065 -0.00202 0.02348 -0.01115 0.01233 -1.01831 D56 -3.11165 -0.00009 0.01655 -0.00860 0.00795 -3.10370 D57 1.06537 -0.00020 0.02555 -0.01123 0.01433 1.07971 D58 1.07161 -0.00265 0.01961 -0.01004 0.00955 1.08117 D59 -1.00939 -0.00071 0.01269 -0.00749 0.00517 -1.00422 D60 -3.11555 -0.00082 0.02168 -0.01012 0.01155 -3.10400 D61 -0.99676 -0.00024 -0.01887 -0.00280 -0.02165 -1.01841 D62 -3.10589 0.00054 -0.02056 -0.00070 -0.02129 -3.12718 D63 1.07250 0.00257 -0.01758 -0.00131 -0.01888 1.05362 Item Value Threshold Converged? Maximum Force 0.003149 0.002500 NO RMS Force 0.001068 0.001667 YES Maximum Displacement 0.056225 0.010000 NO RMS Displacement 0.014018 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587215 0.000000 3 N 4.475198 3.880060 0.000000 4 O 1.237536 2.398692 5.707054 0.000000 5 O 1.271073 2.403806 3.906249 2.276113 0.000000 6 C 2.551155 1.528131 2.592699 3.635787 2.699617 7 C 3.126606 2.448628 1.535283 4.326753 2.816315 8 O 3.851175 2.515665 2.978802 4.790242 4.135037 9 C 5.141047 4.847233 1.504385 6.351992 4.338276 10 C 4.715304 4.344207 1.503326 5.913963 4.025872 11 C 5.548387 4.590200 1.506253 6.734272 5.208110 12 H 2.211857 1.099519 4.079638 2.863797 2.972061 13 H 2.211836 1.095865 4.714898 2.574167 3.244149 14 H 2.537840 2.101748 2.873250 3.595294 2.453793 15 H 2.630237 2.553397 2.154468 3.830927 2.002356 16 H 3.637500 2.722698 2.105373 4.727248 3.545024 17 H 3.971830 2.666296 3.868667 4.731885 4.442242 18 H 5.303975 4.916928 2.122523 6.461469 4.636476 19 H 4.776269 4.828906 2.124065 5.945607 3.782743 20 H 6.159585 5.833596 2.131659 7.380921 5.317021 21 H 4.093257 4.076943 2.121188 5.249031 3.250376 22 H 5.722533 5.418637 2.123568 6.922072 4.920847 23 H 4.888382 4.298511 2.124196 6.024269 4.432318 24 H 6.467324 5.599405 2.128327 7.675080 6.006030 25 H 5.802755 4.784276 2.120780 6.948721 5.536885 26 H 5.411611 4.258352 2.114018 6.530754 5.279018 6 7 8 9 10 6 C 0.000000 7 C 1.510922 0.000000 8 O 1.443018 2.400879 0.000000 9 C 3.820774 2.445242 4.414553 0.000000 10 C 2.926211 2.510741 3.289628 2.449656 0.000000 11 C 3.276863 2.500760 2.977134 2.453161 2.456545 12 H 2.180909 2.572596 2.950863 4.875549 4.873623 13 H 2.163489 3.389163 2.659322 5.821033 5.037876 14 H 1.098562 2.151425 2.088750 4.063595 2.638506 15 H 2.071293 1.099187 3.306161 2.528556 2.874763 16 H 2.157848 1.094743 2.679268 2.757180 3.396957 17 H 1.957838 3.231765 0.969983 5.317823 3.947274 18 H 4.109718 2.612209 4.672168 1.091050 3.393680 19 H 3.964087 2.682622 4.845943 1.090799 2.646485 20 H 4.677451 3.406220 5.078220 1.092124 2.708189 21 H 2.872939 2.600894 3.629620 2.799655 1.090929 22 H 4.007400 3.430303 4.270560 2.550123 1.091650 23 H 2.798819 2.882017 2.757508 3.380016 1.088579 24 H 4.210291 3.444685 3.865200 2.716459 2.635332 25 H 3.714470 2.738381 3.459036 2.624365 3.395222 26 H 2.923521 2.673329 2.189869 3.387441 2.727246 11 12 13 14 15 11 C 0.000000 12 H 4.640116 0.000000 13 H 5.245132 1.759554 0.000000 14 H 3.778900 3.019024 2.582456 0.000000 15 H 3.421392 2.713475 3.616524 2.377711 0.000000 16 H 2.535077 2.396098 3.610302 3.066862 1.817420 17 H 3.888675 3.260677 2.417224 2.318081 4.007024 18 H 2.706200 4.698517 5.916688 4.587295 2.714860 19 H 3.398156 4.951542 5.852550 4.009549 2.310716 20 H 2.648021 5.899505 6.759782 4.837112 3.581197 21 H 3.385989 4.726615 4.807865 2.298279 2.568338 22 H 2.804261 5.899399 6.128805 3.711051 3.722104 23 H 2.566790 4.926227 4.780007 2.466606 3.468212 24 H 1.092706 5.710910 6.240975 4.536384 4.248267 25 H 1.091122 4.577277 5.481333 4.424521 3.620243 26 H 1.088960 4.399933 4.712449 3.460363 3.725478 16 17 18 19 20 16 H 0.000000 17 H 3.552347 0.000000 18 H 2.486928 5.615318 0.000000 19 H 3.208862 5.669832 1.781748 0.000000 20 H 3.696800 5.974779 1.788260 1.793381 0.000000 21 H 3.646587 4.168068 3.739762 2.558736 3.246474 22 H 4.208446 4.933559 3.590450 2.777495 2.356342 23 H 3.709223 3.263568 4.211482 3.691627 3.606744 24 H 3.574150 4.704880 3.128143 3.684074 2.450897 25 H 2.326856 4.401787 2.415516 3.643619 2.897264 26 H 2.735136 3.015447 3.651539 4.211948 3.670958 21 22 23 24 25 21 H 0.000000 22 H 1.789118 0.000000 23 H 1.786293 1.787170 0.000000 24 H 3.683594 2.547741 2.763982 0.000000 25 H 4.211607 3.730166 3.610484 1.787780 0.000000 26 H 3.617359 3.277247 2.398504 1.807555 1.781687 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.631850 -0.475598 -0.003164 2 6 0 1.841389 0.818644 -0.471526 3 7 0 -1.840718 -0.327705 -0.043931 4 8 0 3.865878 -0.398943 -0.056017 5 8 0 1.883046 -1.437930 0.355774 6 6 0 0.458954 0.848691 0.178977 7 6 0 -0.419211 -0.115629 -0.583779 8 8 0 -0.188703 2.137781 0.211976 9 6 0 -2.341283 -1.626904 -0.613749 10 6 0 -1.851268 -0.413226 1.456924 11 6 0 -2.748685 0.788939 -0.488342 12 1 0 1.763868 0.824126 -1.568296 13 1 0 2.405419 1.716318 -0.194092 14 1 0 0.616602 0.485196 1.203602 15 1 0 0.123571 -1.069725 -0.526328 16 1 0 -0.553127 0.215609 -1.618578 17 1 0 0.402366 2.736547 0.694662 18 1 0 -2.269504 -1.582162 -1.701515 19 1 0 -1.715747 -2.438938 -0.240723 20 1 0 -3.380737 -1.776627 -0.313993 21 1 0 -1.011742 -1.031917 1.777147 22 1 0 -2.792894 -0.863274 1.777076 23 1 0 -1.755924 0.589306 1.870256 24 1 0 -3.739386 0.633926 -0.054189 25 1 0 -2.813057 0.768126 -1.577364 26 1 0 -2.306924 1.730647 -0.166055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8934553 0.6293347 0.5384602 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.1717135030 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.122672921 A.U. after 12 cycles Convg = 0.4599D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002791924 RMS 0.001024946 Step number 23 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.83D+00 RLast= 9.25D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00027 0.00246 0.00289 0.00415 0.00547 Eigenvalues --- 0.00756 0.01347 0.02260 0.03948 0.04325 Eigenvalues --- 0.04563 0.04866 0.04956 0.05160 0.05480 Eigenvalues --- 0.05751 0.05776 0.05851 0.05869 0.05924 Eigenvalues --- 0.05998 0.06058 0.06614 0.07341 0.08790 Eigenvalues --- 0.09230 0.10055 0.12661 0.13766 0.15198 Eigenvalues --- 0.15457 0.15890 0.15939 0.16001 0.16033 Eigenvalues --- 0.16060 0.16142 0.16341 0.16608 0.17061 Eigenvalues --- 0.18423 0.19357 0.21823 0.24127 0.26107 Eigenvalues --- 0.26862 0.27712 0.30745 0.31299 0.31796 Eigenvalues --- 0.33209 0.33750 0.34131 0.34229 0.34314 Eigenvalues --- 0.34377 0.34390 0.34398 0.34413 0.34480 Eigenvalues --- 0.34524 0.34562 0.34707 0.35126 0.35498 Eigenvalues --- 0.36449 0.42207 0.51367 0.57703 0.70521 Eigenvalues --- 0.94294 0.984561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.10497 -1.54287 -0.78910 1.54527 -1.31827 Cosine: 0.940 > 0.670 Length: 0.795 GDIIS step was calculated using 5 of the last 13 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.07465215 RMS(Int)= 0.00192571 Iteration 2 RMS(Cart)= 0.00294942 RMS(Int)= 0.00001790 Iteration 3 RMS(Cart)= 0.00000935 RMS(Int)= 0.00001621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001621 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99940 0.00141 -0.00219 -0.00880 -0.01099 2.98842 R2 2.33860 -0.00154 0.00053 -0.00137 -0.00085 2.33776 R3 2.40198 0.00228 0.00040 0.00612 0.00652 2.40850 R4 2.88775 0.00153 -0.00155 0.00523 0.00367 2.89142 R5 2.07779 0.00004 0.00022 0.00029 0.00051 2.07830 R6 2.07088 0.00048 -0.00050 0.00030 -0.00020 2.07068 R7 2.90126 0.00050 -0.00176 -0.00149 -0.00325 2.89801 R8 2.84288 -0.00122 0.00062 -0.00071 -0.00009 2.84278 R9 2.84088 -0.00028 0.00003 0.00081 0.00084 2.84171 R10 2.84641 -0.00062 -0.00085 -0.00084 -0.00169 2.84471 R11 2.85523 0.00049 0.00053 -0.00361 -0.00308 2.85215 R12 2.72691 0.00100 0.00014 -0.00295 -0.00281 2.72410 R13 2.07598 -0.00150 0.00012 -0.00198 -0.00186 2.07412 R14 2.07716 -0.00024 -0.00070 0.00036 -0.00034 2.07682 R15 2.06876 -0.00045 0.00052 -0.00068 -0.00016 2.06860 R16 1.83300 -0.00021 0.00031 -0.00029 0.00002 1.83302 R17 2.06179 0.00000 0.00004 -0.00004 0.00000 2.06179 R18 2.06131 0.00000 -0.00001 -0.00012 -0.00013 2.06118 R19 2.06382 0.00014 0.00002 -0.00007 -0.00004 2.06377 R20 2.06156 0.00047 -0.00031 0.00145 0.00114 2.06270 R21 2.06292 0.00033 0.00002 0.00029 0.00031 2.06323 R22 2.05712 0.00043 -0.00043 0.00079 0.00035 2.05747 R23 2.06491 0.00003 0.00020 -0.00034 -0.00014 2.06478 R24 2.06192 0.00024 -0.00018 0.00071 0.00053 2.06245 R25 2.05784 -0.00002 -0.00041 0.00072 0.00032 2.05815 A1 2.01916 -0.00001 0.00016 0.00687 0.00701 2.02618 A2 1.99029 0.00059 0.00033 -0.00201 -0.00169 1.98859 A3 2.27365 -0.00057 -0.00044 -0.00479 -0.00525 2.26840 A4 1.91873 0.00104 -0.00111 -0.00775 -0.00885 1.90988 A5 1.91084 -0.00111 0.00332 0.00244 0.00576 1.91660 A6 1.91444 0.00038 -0.00075 0.00629 0.00550 1.91994 A7 1.93986 -0.00008 -0.00053 0.00130 0.00079 1.94065 A8 1.91957 -0.00051 -0.00194 0.00116 -0.00075 1.91881 A9 1.85953 0.00025 0.00107 -0.00309 -0.00204 1.85749 A10 1.86940 0.00144 -0.00053 -0.00025 -0.00080 1.86860 A11 1.94486 -0.00245 -0.00025 -0.00793 -0.00820 1.93667 A12 1.93048 0.00052 0.00042 0.00506 0.00547 1.93595 A13 1.90359 -0.00013 0.00077 -0.00334 -0.00260 1.90099 A14 1.90487 -0.00068 -0.00037 0.00076 0.00039 1.90527 A15 1.90975 0.00131 -0.00001 0.00556 0.00555 1.91530 A16 1.87376 -0.00151 -0.00287 -0.00688 -0.00974 1.86402 A17 2.01898 0.00081 -0.00220 0.00509 0.00286 2.02184 A18 1.83455 0.00146 0.00423 -0.00593 -0.00166 1.83289 A19 1.89741 0.00097 -0.00062 -0.00223 -0.00287 1.89454 A20 1.92099 -0.00206 0.00271 0.00349 0.00617 1.92716 A21 1.91630 0.00011 -0.00089 0.00635 0.00542 1.92171 A22 2.03621 -0.00223 0.00250 -0.00013 0.00232 2.03853 A23 1.89540 -0.00064 0.00138 -0.01432 -0.01300 1.88239 A24 1.83476 0.00238 0.00157 0.00442 0.00601 1.84077 A25 1.81378 0.00030 -0.00479 -0.00180 -0.00664 1.80713 A26 1.93389 0.00024 -0.00144 -0.00122 -0.00268 1.93122 A27 1.95244 -0.00015 0.00095 0.01366 0.01465 1.96709 A28 1.86433 0.00006 -0.00049 -0.00176 -0.00225 1.86208 A29 1.89687 -0.00034 -0.00004 -0.00161 -0.00166 1.89521 A30 1.89923 -0.00045 -0.00001 -0.00106 -0.00107 1.89816 A31 1.90829 -0.00027 0.00040 -0.00084 -0.00044 1.90785 A32 1.91107 0.00041 -0.00046 0.00199 0.00152 1.91259 A33 1.91972 0.00035 0.00002 0.00038 0.00040 1.92012 A34 1.92825 0.00029 0.00011 0.00107 0.00117 1.92942 A35 1.89643 -0.00081 0.00056 -0.00566 -0.00510 1.89133 A36 1.89895 -0.00047 0.00175 -0.00046 0.00129 1.90024 A37 1.90294 -0.00164 0.00070 0.00195 0.00265 1.90559 A38 1.92187 0.00093 -0.00126 0.00467 0.00340 1.92527 A39 1.92137 0.00072 -0.00093 0.00231 0.00138 1.92275 A40 1.92183 0.00121 -0.00073 -0.00290 -0.00363 1.91820 A41 1.90089 -0.00015 -0.00002 -0.00020 -0.00022 1.90067 A42 1.89220 -0.00010 -0.00026 -0.00017 -0.00044 1.89176 A43 1.88518 -0.00079 -0.00035 0.00043 0.00007 1.88526 A44 1.91810 0.00015 0.00066 -0.00016 0.00050 1.91860 A45 1.95292 0.00018 0.00058 0.00141 0.00200 1.95492 A46 1.91327 0.00068 -0.00064 -0.00134 -0.00198 1.91129 D1 -2.71505 0.00001 0.00427 0.01420 0.01848 -2.69657 D2 1.43242 0.00016 0.00346 0.01602 0.01950 1.45191 D3 -0.60221 0.00028 0.00072 0.01472 0.01541 -0.58681 D4 0.43906 -0.00012 0.00240 0.00869 0.01110 0.45016 D5 -1.69666 0.00003 0.00159 0.01050 0.01211 -1.68455 D6 2.55190 0.00015 -0.00115 0.00921 0.00802 2.55992 D7 -1.36457 0.00279 0.02710 -0.02780 -0.00071 -1.36528 D8 2.79712 0.00214 0.03152 -0.02308 0.00845 2.80557 D9 0.68055 0.00044 0.03093 -0.02990 0.00105 0.68160 D10 0.75387 0.00204 0.03021 -0.02910 0.00110 0.75498 D11 -1.36762 0.00139 0.03464 -0.02438 0.01026 -1.35736 D12 2.79899 -0.00031 0.03404 -0.03119 0.00286 2.80185 D13 2.80886 0.00198 0.03000 -0.03138 -0.00140 2.80746 D14 0.68737 0.00133 0.03443 -0.02666 0.00775 0.69512 D15 -1.42920 -0.00037 0.03384 -0.03348 0.00036 -1.42885 D16 -2.79658 0.00051 -0.00319 -0.02631 -0.02951 -2.82608 D17 -0.75558 -0.00099 -0.00681 -0.03922 -0.04602 -0.80160 D18 1.33652 -0.00019 -0.00415 -0.02808 -0.03225 1.30426 D19 -0.71594 -0.00016 -0.00272 -0.03507 -0.03779 -0.75373 D20 1.32505 -0.00166 -0.00635 -0.04798 -0.05430 1.27075 D21 -2.86604 -0.00086 -0.00369 -0.03684 -0.04053 -2.90657 D22 1.41255 0.00018 -0.00266 -0.02991 -0.03257 1.37999 D23 -2.82964 -0.00132 -0.00628 -0.04282 -0.04908 -2.87872 D24 -0.73754 -0.00052 -0.00362 -0.03167 -0.03531 -0.77285 D25 -0.97058 -0.00098 -0.00570 -0.00801 -0.01371 -0.98429 D26 1.10937 -0.00094 -0.00629 -0.00716 -0.01346 1.09591 D27 -3.06629 -0.00103 -0.00593 -0.00701 -0.01295 -3.07923 D28 -3.07762 0.00120 -0.00552 0.00352 -0.00200 -3.07962 D29 -0.99767 0.00123 -0.00612 0.00437 -0.00174 -0.99941 D30 1.10986 0.00114 -0.00576 0.00452 -0.00123 1.10863 D31 1.11997 0.00009 -0.00572 -0.00170 -0.00742 1.11255 D32 -3.08327 0.00013 -0.00632 -0.00084 -0.00716 -3.09043 D33 -0.97574 0.00004 -0.00595 -0.00069 -0.00665 -0.98239 D34 -0.74572 -0.00050 0.00504 0.02783 0.03287 -0.71285 D35 -2.83827 -0.00087 0.00522 0.02579 0.03101 -2.80726 D36 1.34857 -0.00108 0.00465 0.02842 0.03306 1.38164 D37 1.31445 -0.00028 0.00473 0.02066 0.02540 1.33985 D38 -0.77810 -0.00065 0.00492 0.01862 0.02354 -0.75456 D39 -2.87444 -0.00086 0.00435 0.02125 0.02560 -2.84884 D40 -2.88616 -0.00042 0.00472 0.02290 0.02762 -2.85854 D41 1.30447 -0.00079 0.00491 0.02085 0.02576 1.33024 D42 -0.79187 -0.00100 0.00434 0.02348 0.02782 -0.76405 D43 -3.09913 0.00134 0.00569 -0.01676 -0.01107 -3.11020 D44 1.09741 0.00131 0.00506 -0.01635 -0.01129 1.08611 D45 -0.97456 0.00100 0.00618 -0.01490 -0.00873 -0.98329 D46 1.13165 -0.00030 0.00633 -0.01989 -0.01356 1.11809 D47 -0.95501 -0.00034 0.00570 -0.01949 -0.01378 -0.96879 D48 -3.02697 -0.00065 0.00681 -0.01804 -0.01122 -3.03819 D49 -0.95013 -0.00051 0.00564 -0.01960 -0.01395 -0.96408 D50 -3.03678 -0.00055 0.00501 -0.01919 -0.01418 -3.05096 D51 1.17444 -0.00086 0.00612 -0.01774 -0.01161 1.16282 D52 3.06891 -0.00269 0.01256 -0.09845 -0.08590 2.98300 D53 0.98352 -0.00084 0.01294 -0.07911 -0.06621 0.91731 D54 -1.11626 -0.00095 0.01533 -0.09362 -0.07831 -1.19457 D55 -1.01831 -0.00206 0.00763 -0.09803 -0.09038 -1.10870 D56 -3.10370 -0.00020 0.00801 -0.07869 -0.07069 3.10880 D57 1.07971 -0.00032 0.01041 -0.09320 -0.08279 0.99691 D58 1.08117 -0.00256 0.00771 -0.08953 -0.08178 0.99939 D59 -1.00422 -0.00070 0.00809 -0.07019 -0.06209 -1.06630 D60 -3.10400 -0.00082 0.01048 -0.08469 -0.07419 3.10500 D61 -1.01841 -0.00000 -0.04095 -0.08583 -0.12680 -1.14521 D62 -3.12718 0.00067 -0.03526 -0.07864 -0.11389 3.04211 D63 1.05362 0.00252 -0.03761 -0.08537 -0.12296 0.93066 Item Value Threshold Converged? Maximum Force 0.002792 0.002500 NO RMS Force 0.001025 0.001667 YES Maximum Displacement 0.271742 0.010000 NO RMS Displacement 0.075012 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581402 0.000000 3 N 4.407892 3.868375 0.000000 4 O 1.237089 2.398340 5.642757 0.000000 5 O 1.274521 2.400174 3.799546 2.276066 0.000000 6 C 2.540006 1.530074 2.591700 3.626381 2.685359 7 C 3.105483 2.440095 1.533561 4.309661 2.786294 8 O 3.842769 2.518341 3.024113 4.786693 4.120973 9 C 5.080692 4.824005 1.504336 6.288616 4.254343 10 C 4.571991 4.305268 1.503769 5.762538 3.820488 11 C 5.513390 4.612009 1.505357 6.712294 5.124119 12 H 2.211194 1.099788 4.082359 2.876375 2.967919 13 H 2.210677 1.095758 4.715612 2.577015 3.246405 14 H 2.523938 2.101439 2.843232 3.574298 2.442280 15 H 2.576045 2.502654 2.143137 3.773908 1.963956 16 H 3.670905 2.748929 2.108441 4.772633 3.567446 17 H 3.991870 2.720505 3.866227 4.766730 4.433864 18 H 5.298039 4.912877 2.121267 6.459702 4.623663 19 H 4.686399 4.777259 2.123189 5.842105 3.680949 20 H 6.081209 5.811773 2.131275 7.297872 5.201675 21 H 3.892514 3.985766 2.118276 5.032306 2.990929 22 H 5.562393 5.376418 2.125016 6.747473 4.691509 23 H 4.773546 4.298000 2.126653 5.904019 4.251137 24 H 6.410999 5.616306 2.127329 7.628056 5.891867 25 H 5.801539 4.809539 2.119882 6.966710 5.498826 26 H 5.385861 4.300012 2.113415 6.521628 5.198015 6 7 8 9 10 6 C 0.000000 7 C 1.509293 0.000000 8 O 1.441533 2.395877 0.000000 9 C 3.823356 2.443084 4.439700 0.000000 10 C 2.932882 2.502645 3.408509 2.447709 0.000000 11 C 3.262643 2.503328 2.994691 2.452734 2.460986 12 H 2.183397 2.562996 2.950283 4.846961 4.849056 13 H 2.164569 3.381767 2.665200 5.807259 5.027207 14 H 1.097575 2.153712 2.090567 4.067833 2.596900 15 H 2.064592 1.099007 3.298430 2.532693 2.828188 16 H 2.154431 1.094658 2.633991 2.742419 3.398910 17 H 1.954997 3.224522 0.969994 5.312541 3.982888 18 H 4.109216 2.615378 4.655284 1.091052 3.391711 19 H 3.970559 2.672929 4.880125 1.090729 2.643693 20 H 4.678253 3.404280 5.119753 1.092101 2.704680 21 H 2.863454 2.573288 3.725052 2.806716 1.091532 22 H 4.014236 3.420566 4.397693 2.539282 1.091814 23 H 2.824149 2.891940 2.924557 3.376950 1.088766 24 H 4.203711 3.445835 3.915639 2.709225 2.647054 25 H 3.686879 2.736627 3.410045 2.630018 3.399079 26 H 2.908150 2.681665 2.218104 3.387740 2.726865 11 12 13 14 15 11 C 0.000000 12 H 4.706475 0.000000 13 H 5.274396 1.758343 0.000000 14 H 3.706294 3.019615 2.581444 0.000000 15 H 3.422114 2.643241 3.571327 2.399509 0.000000 16 H 2.559330 2.433188 3.624961 3.066528 1.826154 17 H 3.857942 3.331656 2.493455 2.276105 3.997000 18 H 2.700992 4.688547 5.910653 4.596950 2.748204 19 H 3.397169 4.872296 5.814837 4.043638 2.298982 20 H 2.650535 5.882954 6.751121 4.823327 3.578043 21 H 3.383896 4.634286 4.747527 2.279993 2.494177 22 H 2.823558 5.872030 6.118277 3.670252 3.670057 23 H 2.564658 4.953628 4.810295 2.404391 3.439852 24 H 1.092633 5.769821 6.273052 4.466647 4.241891 25 H 1.091400 4.649461 5.502393 4.358035 3.634852 26 H 1.089128 4.502049 4.763012 3.361342 3.724755 16 17 18 19 20 16 H 0.000000 17 H 3.540135 0.000000 18 H 2.470057 5.591796 0.000000 19 H 3.177979 5.676628 1.782650 0.000000 20 H 3.690867 5.971034 1.788494 1.794034 0.000000 21 H 3.622558 4.193857 3.743359 2.568057 3.257471 22 H 4.209808 4.976697 3.581755 2.758680 2.345919 23 H 3.735396 3.326100 4.209792 3.691949 3.594327 24 H 3.591706 4.691795 3.112184 3.680262 2.445101 25 H 2.342037 4.339116 2.415093 3.645656 2.911897 26 H 2.777935 2.980774 3.651025 4.210922 3.670851 21 22 23 24 25 21 H 0.000000 22 H 1.791870 0.000000 23 H 1.787802 1.785189 0.000000 24 H 3.694860 2.578630 2.763075 0.000000 25 H 4.207347 3.749875 3.608592 1.788263 0.000000 26 H 3.605423 3.292774 2.394115 1.808854 1.780804 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586417 -0.489957 -0.006807 2 6 0 1.846986 0.826200 -0.477769 3 7 0 -1.818456 -0.330405 -0.040591 4 8 0 3.822900 -0.454968 -0.023444 5 8 0 1.798512 -1.433835 0.328907 6 6 0 0.459676 0.888165 0.164615 7 6 0 -0.426138 -0.049616 -0.618881 8 8 0 -0.161671 2.188582 0.193987 9 6 0 -2.326515 -1.582727 -0.701342 10 6 0 -1.748623 -0.556579 1.444430 11 6 0 -2.762857 0.803425 -0.338311 12 1 0 1.777992 0.842619 -1.575268 13 1 0 2.431370 1.707586 -0.190817 14 1 0 0.602737 0.515187 1.186912 15 1 0 0.135489 -0.994280 -0.618865 16 1 0 -0.601635 0.337605 -1.627612 17 1 0 0.379980 2.743002 0.777187 18 1 0 -2.315029 -1.434836 -1.782263 19 1 0 -1.666550 -2.410423 -0.438557 20 1 0 -3.345266 -1.782221 -0.362177 21 1 0 -0.866735 -1.162994 1.658853 22 1 0 -2.653348 -1.076657 1.765442 23 1 0 -1.674795 0.405030 1.949673 24 1 0 -3.732749 0.584421 0.114672 25 1 0 -2.868696 0.888052 -1.421266 26 1 0 -2.325176 1.719042 0.057012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8588871 0.6451615 0.5465519 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 689.8903705265 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.123306961 A.U. after 12 cycles Convg = 0.6279D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003877306 RMS 0.001165683 Step number 24 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00007 0.00258 0.00281 0.00438 0.00643 Eigenvalues --- 0.00739 0.01344 0.01865 0.03947 0.04462 Eigenvalues --- 0.04616 0.04890 0.04968 0.05191 0.05391 Eigenvalues --- 0.05687 0.05774 0.05845 0.05879 0.05886 Eigenvalues --- 0.06002 0.06067 0.06627 0.07335 0.08816 Eigenvalues --- 0.08986 0.09948 0.12466 0.13726 0.15024 Eigenvalues --- 0.15546 0.15889 0.15915 0.15999 0.16038 Eigenvalues --- 0.16056 0.16119 0.16333 0.16573 0.17222 Eigenvalues --- 0.18549 0.19871 0.22607 0.24131 0.25509 Eigenvalues --- 0.26282 0.29453 0.30901 0.31280 0.31996 Eigenvalues --- 0.33558 0.33861 0.34096 0.34230 0.34311 Eigenvalues --- 0.34378 0.34391 0.34398 0.34413 0.34478 Eigenvalues --- 0.34518 0.34544 0.34787 0.35137 0.35891 Eigenvalues --- 0.37761 0.42456 0.51379 0.58615 0.91118 Eigenvalues --- 0.95840 1.135061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 1.01084 3.57471 -1.31564 -2.26991 Cosine: 0.983 > 0.710 Length: 0.981 GDIIS step was calculated using 4 of the last 14 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.12056483 RMS(Int)= 0.00421168 Iteration 2 RMS(Cart)= 0.00691426 RMS(Int)= 0.00003945 Iteration 3 RMS(Cart)= 0.00002347 RMS(Int)= 0.00003412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003412 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.98842 0.00388 -0.00086 -0.01839 -0.01925 2.96917 R2 2.33776 -0.00174 -0.00007 -0.00099 -0.00106 2.33670 R3 2.40850 0.00161 0.00081 0.01031 0.01112 2.41962 R4 2.89142 0.00197 -0.00055 0.00784 0.00729 2.89871 R5 2.07830 -0.00008 -0.00013 0.00112 0.00099 2.07928 R6 2.07068 0.00024 0.00038 -0.00126 -0.00088 2.06980 R7 2.89801 0.00062 0.00002 -0.00731 -0.00729 2.89073 R8 2.84278 -0.00102 -0.00034 0.00093 0.00060 2.84338 R9 2.84171 0.00013 -0.00089 0.00419 0.00330 2.84501 R10 2.84471 -0.00072 -0.00014 -0.00309 -0.00323 2.84149 R11 2.85215 0.00217 -0.00077 -0.00235 -0.00313 2.84902 R12 2.72410 0.00201 -0.00076 -0.00218 -0.00294 2.72116 R13 2.07412 -0.00148 0.00059 -0.00523 -0.00463 2.06948 R14 2.07682 -0.00013 0.00014 -0.00115 -0.00102 2.07581 R15 2.06860 -0.00037 -0.00006 -0.00002 -0.00009 2.06852 R16 1.83302 -0.00022 0.00049 -0.00109 -0.00060 1.83242 R17 2.06179 0.00004 -0.00003 0.00012 0.00009 2.06188 R18 2.06118 0.00007 0.00000 -0.00020 -0.00019 2.06099 R19 2.06377 0.00010 0.00008 -0.00035 -0.00027 2.06350 R20 2.06270 0.00060 0.00068 0.00067 0.00135 2.06405 R21 2.06323 0.00019 -0.00003 0.00052 0.00049 2.06372 R22 2.05747 0.00032 0.00031 0.00004 0.00035 2.05782 R23 2.06478 0.00018 0.00005 -0.00025 -0.00020 2.06458 R24 2.06245 0.00003 0.00015 0.00044 0.00059 2.06303 R25 2.05815 -0.00006 -0.00013 0.00066 0.00053 2.05868 A1 2.02618 -0.00118 0.00027 0.01205 0.01231 2.03848 A2 1.98859 0.00297 0.00057 -0.00416 -0.00361 1.98498 A3 2.26840 -0.00179 -0.00083 -0.00784 -0.00869 2.25971 A4 1.90988 0.00375 -0.00141 -0.01288 -0.01428 1.89560 A5 1.91660 -0.00158 0.00182 0.00642 0.00822 1.92482 A6 1.91994 -0.00099 -0.00011 0.01024 0.01008 1.93002 A7 1.94065 -0.00108 -0.00127 0.00410 0.00286 1.94351 A8 1.91881 -0.00097 0.00033 -0.00195 -0.00159 1.91722 A9 1.85749 0.00073 0.00074 -0.00537 -0.00467 1.85281 A10 1.86860 0.00133 -0.00079 0.00133 0.00045 1.86905 A11 1.93667 -0.00228 0.00002 -0.01697 -0.01699 1.91968 A12 1.93595 0.00037 0.00126 0.00664 0.00794 1.94389 A13 1.90099 -0.00026 -0.00098 -0.00190 -0.00295 1.89805 A14 1.90527 -0.00045 -0.00110 0.00358 0.00248 1.90775 A15 1.91530 0.00129 0.00147 0.00726 0.00877 1.92407 A16 1.86402 -0.00032 -0.00170 -0.01333 -0.01503 1.84898 A17 2.02184 0.00035 0.00018 0.00472 0.00483 2.02667 A18 1.83289 0.00100 0.00156 -0.00729 -0.00569 1.82720 A19 1.89454 0.00064 -0.00229 0.00257 0.00026 1.89480 A20 1.92716 -0.00188 0.00070 0.00963 0.01027 1.93742 A21 1.92171 0.00005 0.00167 0.00369 0.00533 1.92704 A22 2.03853 -0.00273 0.00037 0.00256 0.00283 2.04136 A23 1.88239 -0.00119 -0.00129 -0.02211 -0.02347 1.85892 A24 1.84077 0.00264 0.00131 0.00903 0.01038 1.85114 A25 1.80713 0.00135 0.00055 -0.01242 -0.01202 1.79511 A26 1.93122 0.00016 -0.00035 -0.00362 -0.00401 1.92721 A27 1.96709 -0.00041 -0.00073 0.02784 0.02722 1.99430 A28 1.86208 0.00093 -0.00173 0.00094 -0.00079 1.86128 A29 1.89521 0.00007 0.00032 -0.00299 -0.00267 1.89254 A30 1.89816 -0.00043 0.00002 -0.00243 -0.00241 1.89575 A31 1.90785 -0.00027 0.00031 -0.00187 -0.00157 1.90628 A32 1.91259 0.00022 -0.00006 0.00272 0.00265 1.91524 A33 1.92012 0.00018 -0.00038 0.00176 0.00138 1.92149 A34 1.92942 0.00023 -0.00019 0.00265 0.00245 1.93188 A35 1.89133 -0.00078 -0.00152 -0.00529 -0.00680 1.88453 A36 1.90024 -0.00057 -0.00020 0.00286 0.00266 1.90290 A37 1.90559 -0.00136 0.00022 0.00364 0.00386 1.90945 A38 1.92527 0.00102 0.00041 0.00545 0.00586 1.93113 A39 1.92275 0.00061 0.00084 0.00060 0.00144 1.92420 A40 1.91820 0.00102 0.00022 -0.00718 -0.00696 1.91125 A41 1.90067 -0.00002 -0.00017 -0.00024 -0.00040 1.90027 A42 1.89176 0.00006 0.00002 -0.00067 -0.00065 1.89111 A43 1.88526 -0.00088 0.00083 -0.00225 -0.00142 1.88384 A44 1.91860 0.00010 -0.00009 0.00155 0.00146 1.92006 A45 1.95492 0.00022 0.00010 0.00392 0.00402 1.95894 A46 1.91129 0.00049 -0.00068 -0.00250 -0.00319 1.90810 D1 -2.69657 -0.00026 0.00527 0.01896 0.02423 -2.67233 D2 1.45191 -0.00033 0.00658 0.01809 0.02471 1.47662 D3 -0.58681 0.00030 0.00471 0.01480 0.01946 -0.56734 D4 0.45016 -0.00005 0.00455 0.01060 0.01516 0.46532 D5 -1.68455 -0.00012 0.00587 0.00973 0.01564 -1.66891 D6 2.55992 0.00051 0.00399 0.00645 0.01039 2.57031 D7 -1.36528 0.00203 0.00883 -0.02033 -0.01152 -1.37680 D8 2.80557 0.00123 0.01295 -0.01671 -0.00375 2.80182 D9 0.68160 0.00022 0.00960 -0.01893 -0.00930 0.67230 D10 0.75498 0.00185 0.00932 -0.01824 -0.00895 0.74603 D11 -1.35736 0.00105 0.01344 -0.01462 -0.00118 -1.35854 D12 2.80185 0.00004 0.01009 -0.01685 -0.00672 2.79513 D13 2.80746 0.00149 0.00966 -0.02358 -0.01396 2.79350 D14 0.69512 0.00068 0.01379 -0.01997 -0.00619 0.68893 D15 -1.42885 -0.00033 0.01043 -0.02219 -0.01174 -1.44059 D16 -2.82608 0.00013 -0.01143 -0.02787 -0.03933 -2.86541 D17 -0.80160 -0.00066 -0.01144 -0.05802 -0.06940 -0.87100 D18 1.30426 -0.00033 -0.01224 -0.03195 -0.04424 1.26002 D19 -0.75373 -0.00066 -0.01311 -0.03886 -0.05196 -0.80569 D20 1.27075 -0.00145 -0.01312 -0.06901 -0.08204 1.18871 D21 -2.90657 -0.00112 -0.01391 -0.04294 -0.05687 -2.96345 D22 1.37999 -0.00034 -0.01035 -0.03675 -0.04713 1.33286 D23 -2.87872 -0.00113 -0.01035 -0.06690 -0.07720 -2.95592 D24 -0.77285 -0.00081 -0.01115 -0.04083 -0.05204 -0.82490 D25 -0.98429 -0.00087 -0.00201 -0.00902 -0.01105 -0.99534 D26 1.09591 -0.00082 -0.00188 -0.00888 -0.01077 1.08514 D27 -3.07923 -0.00097 -0.00192 -0.00826 -0.01020 -3.08943 D28 -3.07962 0.00123 -0.00101 0.01150 0.01050 -3.06912 D29 -0.99941 0.00128 -0.00089 0.01165 0.01078 -0.98864 D30 1.10863 0.00114 -0.00092 0.01227 0.01135 1.11998 D31 1.11255 0.00009 -0.00156 0.00169 0.00013 1.11268 D32 -3.09043 0.00014 -0.00144 0.00184 0.00040 -3.09003 D33 -0.98239 -0.00001 -0.00147 0.00245 0.00098 -0.98141 D34 -0.71285 -0.00043 0.00609 0.03949 0.04554 -0.66732 D35 -2.80726 -0.00087 0.00661 0.03436 0.04093 -2.76633 D36 1.38164 -0.00096 0.00633 0.03920 0.04548 1.42712 D37 1.33985 -0.00031 0.00451 0.02999 0.03453 1.37439 D38 -0.75456 -0.00075 0.00503 0.02486 0.02992 -0.72463 D39 -2.84884 -0.00083 0.00475 0.02970 0.03448 -2.81436 D40 -2.85854 -0.00024 0.00346 0.03754 0.04101 -2.81753 D41 1.33024 -0.00068 0.00398 0.03240 0.03640 1.36664 D42 -0.76405 -0.00077 0.00370 0.03725 0.04096 -0.72309 D43 -3.11020 0.00136 -0.00262 -0.00367 -0.00631 -3.11651 D44 1.08611 0.00121 -0.00242 -0.00502 -0.00746 1.07865 D45 -0.98329 0.00108 -0.00209 -0.00042 -0.00254 -0.98582 D46 1.11809 -0.00021 -0.00173 -0.01145 -0.01318 1.10491 D47 -0.96879 -0.00036 -0.00154 -0.01280 -0.01433 -0.98312 D48 -3.03819 -0.00049 -0.00120 -0.00820 -0.00940 -3.04759 D49 -0.96408 -0.00040 -0.00076 -0.01567 -0.01640 -0.98049 D50 -3.05096 -0.00055 -0.00056 -0.01701 -0.01755 -3.06851 D51 1.16282 -0.00068 -0.00023 -0.01241 -0.01262 1.15020 D52 2.98300 -0.00280 -0.01454 -0.12624 -0.14081 2.84219 D53 0.91731 -0.00077 -0.01352 -0.09134 -0.10492 0.81239 D54 -1.19457 -0.00115 -0.01280 -0.11518 -0.12803 -1.32260 D55 -1.10870 -0.00219 -0.01686 -0.12729 -0.14413 -1.25283 D56 3.10880 -0.00016 -0.01585 -0.09239 -0.10824 3.00055 D57 0.99691 -0.00054 -0.01512 -0.11623 -0.13135 0.86556 D58 0.99939 -0.00287 -0.01582 -0.11523 -0.13100 0.86839 D59 -1.06630 -0.00084 -0.01480 -0.08034 -0.09511 -1.16141 D60 3.10500 -0.00122 -0.01407 -0.10417 -0.11822 2.98678 D61 -1.14521 0.00102 -0.05258 -0.09197 -0.14458 -1.28980 D62 3.04211 0.00072 -0.04875 -0.07977 -0.12852 2.91360 D63 0.93066 0.00260 -0.04920 -0.09546 -0.14464 0.78602 Item Value Threshold Converged? Maximum Force 0.003877 0.002500 NO RMS Force 0.001166 0.001667 YES Maximum Displacement 0.450184 0.010000 NO RMS Displacement 0.121724 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571215 0.000000 3 N 4.294096 3.841193 0.000000 4 O 1.236528 2.397808 5.530401 0.000000 5 O 1.280407 2.393206 3.624824 2.276269 0.000000 6 C 2.521891 1.533931 2.589254 3.612292 2.660365 7 C 3.079930 2.428183 1.529706 4.288923 2.749836 8 O 3.826800 2.524150 3.103582 4.778441 4.095202 9 C 4.991778 4.785798 1.504651 6.192576 4.133688 10 C 4.318345 4.217114 1.505514 5.491156 3.468513 11 C 5.438763 4.636709 1.503650 6.652163 4.969311 12 H 2.208633 1.100310 4.073701 2.893072 2.960894 13 H 2.208703 1.095293 4.708070 2.584480 3.249000 14 H 2.494290 2.098634 2.798337 3.537465 2.410264 15 H 2.509299 2.423329 2.121696 3.700928 1.935695 16 H 3.732509 2.797187 2.113001 4.851387 3.612439 17 H 4.009154 2.788708 3.875018 4.803996 4.412034 18 H 5.292845 4.907503 2.119617 6.459925 4.608540 19 H 4.566697 4.699416 2.121623 5.700169 3.555857 20 H 5.958058 5.771395 2.130300 7.163273 5.025674 21 H 3.555806 3.817122 2.115308 4.668912 2.560523 22 H 5.282014 5.281726 2.128678 6.436009 4.304831 23 H 4.547339 4.260557 2.131122 5.661929 3.918804 24 H 6.297485 5.627462 2.125463 7.521355 5.685460 25 H 5.793046 4.855563 2.118146 6.983828 5.426316 26 H 5.310574 4.344213 2.111088 6.464985 5.033232 6 7 8 9 10 6 C 0.000000 7 C 1.507638 0.000000 8 O 1.439976 2.393494 0.000000 9 C 3.826770 2.440628 4.483624 0.000000 10 C 2.935198 2.486188 3.582210 2.446804 0.000000 11 C 3.241039 2.505550 3.052376 2.453758 2.468589 12 H 2.189255 2.546714 2.959897 4.796801 4.775138 13 H 2.166457 3.369338 2.669651 5.781966 4.984771 14 H 1.095122 2.157770 2.091117 4.073381 2.540420 15 H 2.053381 1.098469 3.284968 2.538336 2.748248 16 H 2.150062 1.094613 2.571654 2.724704 3.398084 17 H 1.952861 3.212852 0.969676 5.312210 4.059060 18 H 4.105542 2.616925 4.637637 1.091098 3.390159 19 H 3.981259 2.663862 4.929379 1.090627 2.634557 20 H 4.678484 3.400765 5.189505 1.091957 2.707047 21 H 2.841868 2.528903 3.853409 2.818354 1.092248 22 H 4.017033 3.402926 4.584175 2.528479 1.092072 23 H 2.851171 2.900308 3.169666 3.373932 1.088951 24 H 4.189690 3.445692 4.013530 2.703764 2.663307 25 H 3.651806 2.737118 3.372683 2.637593 3.405449 26 H 2.880159 2.686478 2.303401 3.388375 2.728295 11 12 13 14 15 11 C 0.000000 12 H 4.800577 0.000000 13 H 5.312216 1.755313 0.000000 14 H 3.588269 3.018081 2.582251 0.000000 15 H 3.417629 2.524244 3.499323 2.433021 0.000000 16 H 2.595285 2.502724 3.650322 3.062356 1.842034 17 H 3.822608 3.422116 2.589450 2.231005 3.982165 18 H 2.700647 4.676154 5.900013 4.602428 2.790916 19 H 3.396166 4.744836 5.755190 4.097354 2.289534 20 H 2.650643 5.845394 6.730106 4.803627 3.572532 21 H 3.381043 4.452120 4.628960 2.269500 2.373963 22 H 2.852803 5.790656 6.073091 3.614727 3.584230 23 H 2.563705 4.954119 4.823093 2.309905 3.384484 24 H 1.092528 5.846642 6.308111 4.350714 4.227066 25 H 1.091710 4.773524 5.543217 4.250965 3.655794 26 H 1.089409 4.638102 4.824405 3.197844 3.711850 16 17 18 19 20 16 H 0.000000 17 H 3.505847 0.000000 18 H 2.448031 5.554376 0.000000 19 H 3.141915 5.695259 1.784270 0.000000 20 H 3.682203 5.976493 1.789275 1.795356 0.000000 21 H 3.583241 4.253822 3.746012 2.577351 3.281803 22 H 4.209540 5.063563 3.575638 2.726386 2.343942 23 H 3.768005 3.448348 4.209137 3.687248 3.582009 24 H 3.619311 4.683147 3.103221 3.675151 2.437745 25 H 2.372009 4.249381 2.421089 3.650363 2.922746 26 H 2.831522 2.941390 3.652950 4.208239 3.668910 21 22 23 24 25 21 H 0.000000 22 H 1.796320 0.000000 23 H 1.789441 1.781185 0.000000 24 H 3.709827 2.623311 2.760378 0.000000 25 H 4.201134 3.778684 3.608336 1.789346 0.000000 26 H 3.588048 3.317830 2.392192 1.811447 1.779279 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508289 -0.513328 -0.011251 2 6 0 1.850212 0.829496 -0.493407 3 7 0 -1.781980 -0.333907 -0.036860 4 8 0 3.743942 -0.549572 0.017905 5 8 0 1.659786 -1.419640 0.301932 6 6 0 0.459701 0.949345 0.143037 7 6 0 -0.445635 0.058657 -0.669375 8 8 0 -0.109472 2.271586 0.178417 9 6 0 -2.317253 -1.500287 -0.822362 10 6 0 -1.568818 -0.767675 1.388966 11 6 0 -2.769157 0.798871 -0.093953 12 1 0 1.791414 0.852575 -1.591902 13 1 0 2.467215 1.686643 -0.203108 14 1 0 0.584772 0.560060 1.158964 15 1 0 0.139853 -0.866215 -0.761290 16 1 0 -0.690582 0.532849 -1.625053 17 1 0 0.367777 2.761088 0.866089 18 1 0 -2.399672 -1.202783 -1.868877 19 1 0 -1.618335 -2.332422 -0.729997 20 1 0 -3.299167 -1.776106 -0.432313 21 1 0 -0.635664 -1.333602 1.433208 22 1 0 -2.410922 -1.388598 1.701912 23 1 0 -1.507344 0.111105 2.029108 24 1 0 -3.696753 0.484097 0.389884 25 1 0 -2.957258 1.038397 -1.142322 26 1 0 -2.319558 1.660793 0.397741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8034531 0.6734548 0.5609421 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.0770678182 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.124220887 A.U. after 13 cycles Convg = 0.5094D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008342087 RMS 0.001785205 Step number 25 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.75D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00058 0.00230 0.00259 0.00372 0.00541 Eigenvalues --- 0.00741 0.01214 0.01453 0.03883 0.04514 Eigenvalues --- 0.04676 0.04907 0.04968 0.05217 0.05330 Eigenvalues --- 0.05666 0.05795 0.05834 0.05875 0.05906 Eigenvalues --- 0.06041 0.06085 0.06598 0.07243 0.07951 Eigenvalues --- 0.08917 0.09935 0.12196 0.13542 0.14777 Eigenvalues --- 0.15549 0.15876 0.15935 0.16001 0.16031 Eigenvalues --- 0.16068 0.16172 0.16357 0.16518 0.17223 Eigenvalues --- 0.18525 0.19757 0.22492 0.23647 0.25198 Eigenvalues --- 0.26368 0.29515 0.30937 0.31357 0.32190 Eigenvalues --- 0.33536 0.33859 0.34146 0.34230 0.34318 Eigenvalues --- 0.34380 0.34396 0.34401 0.34415 0.34486 Eigenvalues --- 0.34536 0.34562 0.34757 0.35137 0.35754 Eigenvalues --- 0.38082 0.42489 0.51378 0.58647 0.91564 Eigenvalues --- 0.96443 1.307631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.635 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.25718 -1.25718 Cosine: 0.981 > 0.970 Length: 0.998 GDIIS step was calculated using 2 of the last 15 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.10542739 RMS(Int)= 0.00477793 Iteration 2 RMS(Cart)= 0.00675673 RMS(Int)= 0.00007079 Iteration 3 RMS(Cart)= 0.00004016 RMS(Int)= 0.00006640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006640 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96917 0.00807 -0.01501 -0.00469 -0.01970 2.94947 R2 2.33670 -0.00264 -0.00083 -0.00040 -0.00123 2.33547 R3 2.41962 0.00032 0.00867 0.00603 0.01470 2.43432 R4 2.89871 0.00264 0.00568 -0.00164 0.00404 2.90275 R5 2.07928 -0.00032 0.00077 0.00031 0.00107 2.08036 R6 2.06980 0.00023 -0.00069 -0.00030 -0.00099 2.06881 R7 2.89073 0.00151 -0.00568 -0.00843 -0.01411 2.87662 R8 2.84338 -0.00116 0.00046 -0.00012 0.00035 2.84372 R9 2.84501 0.00122 0.00257 0.00800 0.01057 2.85558 R10 2.84149 -0.00064 -0.00252 -0.00443 -0.00694 2.83454 R11 2.84902 0.00501 -0.00244 0.01737 0.01493 2.86395 R12 2.72116 0.00276 -0.00229 0.01079 0.00849 2.72966 R13 2.06948 -0.00096 -0.00361 -0.00368 -0.00730 2.06218 R14 2.07581 -0.00084 -0.00079 -0.00433 -0.00512 2.07069 R15 2.06852 -0.00030 -0.00007 0.00104 0.00097 2.06949 R16 1.83242 -0.00012 -0.00047 -0.00055 -0.00102 1.83141 R17 2.06188 0.00011 0.00007 0.00027 0.00034 2.06222 R18 2.06099 0.00006 -0.00015 -0.00051 -0.00066 2.06033 R19 2.06350 0.00011 -0.00021 -0.00000 -0.00022 2.06328 R20 2.06405 0.00147 0.00105 0.00235 0.00341 2.06746 R21 2.06372 0.00015 0.00038 0.00104 0.00142 2.06513 R22 2.05782 0.00019 0.00027 -0.00127 -0.00100 2.05682 R23 2.06458 0.00012 -0.00016 -0.00018 -0.00034 2.06424 R24 2.06303 -0.00014 0.00046 -0.00049 -0.00003 2.06300 R25 2.05868 -0.00010 0.00041 -0.00088 -0.00047 2.05821 A1 2.03848 -0.00296 0.00959 -0.00387 0.00570 2.04418 A2 1.98498 0.00643 -0.00282 0.01001 0.00717 1.99215 A3 2.25971 -0.00347 -0.00677 -0.00615 -0.01294 2.24677 A4 1.89560 0.00834 -0.01113 0.02035 0.00907 1.90468 A5 1.92482 -0.00273 0.00641 0.02207 0.02844 1.95326 A6 1.93002 -0.00304 0.00786 -0.02555 -0.01768 1.91234 A7 1.94351 -0.00270 0.00223 -0.00759 -0.00566 1.93785 A8 1.91722 -0.00182 -0.00124 -0.01498 -0.01628 1.90095 A9 1.85281 0.00160 -0.00364 0.00444 0.00080 1.85361 A10 1.86905 0.00104 0.00035 0.00449 0.00472 1.87377 A11 1.91968 -0.00119 -0.01325 -0.00956 -0.02280 1.89688 A12 1.94389 -0.00035 0.00619 -0.00608 0.00016 1.94405 A13 1.89805 -0.00068 -0.00230 0.00234 -0.00009 1.89796 A14 1.90775 0.00004 0.00193 0.00480 0.00668 1.91442 A15 1.92407 0.00112 0.00684 0.00429 0.01110 1.93517 A16 1.84898 0.00279 -0.01172 0.00274 -0.00905 1.83994 A17 2.02667 -0.00070 0.00377 -0.02020 -0.01645 2.01022 A18 1.82720 0.00035 -0.00443 0.02338 0.01891 1.84611 A19 1.89480 -0.00084 0.00020 0.00616 0.00621 1.90101 A20 1.93742 -0.00202 0.00800 0.01160 0.01954 1.95697 A21 1.92704 0.00040 0.00415 -0.02142 -0.01726 1.90978 A22 2.04136 -0.00429 0.00221 -0.00193 0.00016 2.04152 A23 1.85892 -0.00194 -0.01830 -0.00050 -0.01893 1.83999 A24 1.85114 0.00312 0.00809 0.01217 0.02034 1.87148 A25 1.79511 0.00373 -0.00937 -0.00200 -0.01164 1.78348 A26 1.92721 0.00028 -0.00313 -0.01216 -0.01533 1.91188 A27 1.99430 -0.00131 0.02122 0.00450 0.02583 2.02013 A28 1.86128 0.00167 -0.00062 0.00306 0.00244 1.86373 A29 1.89254 0.00047 -0.00208 -0.00224 -0.00433 1.88821 A30 1.89575 -0.00038 -0.00188 -0.00402 -0.00591 1.88984 A31 1.90628 -0.00002 -0.00122 -0.00039 -0.00162 1.90466 A32 1.91524 0.00006 0.00207 0.00103 0.00308 1.91832 A33 1.92149 -0.00009 0.00107 0.00355 0.00462 1.92612 A34 1.93188 -0.00003 0.00191 0.00185 0.00376 1.93564 A35 1.88453 -0.00047 -0.00530 0.00326 -0.00205 1.88247 A36 1.90290 -0.00117 0.00207 0.00378 0.00585 1.90874 A37 1.90945 -0.00127 0.00301 -0.00515 -0.00215 1.90730 A38 1.93113 0.00139 0.00457 0.00416 0.00872 1.93985 A39 1.92420 0.00032 0.00112 -0.00804 -0.00693 1.91726 A40 1.91125 0.00112 -0.00542 0.00201 -0.00341 1.90783 A41 1.90027 0.00025 -0.00032 0.00141 0.00110 1.90137 A42 1.89111 0.00026 -0.00051 -0.00109 -0.00161 1.88951 A43 1.88384 -0.00008 -0.00110 -0.00375 -0.00487 1.87897 A44 1.92006 -0.00004 0.00114 0.00354 0.00468 1.92473 A45 1.95894 -0.00028 0.00313 0.00160 0.00473 1.96367 A46 1.90810 -0.00009 -0.00249 -0.00192 -0.00443 1.90366 D1 -2.67233 -0.00075 0.01889 0.01296 0.03198 -2.64035 D2 1.47662 -0.00110 0.01927 -0.00481 0.01430 1.49092 D3 -0.56734 0.00045 0.01518 -0.00824 0.00697 -0.56037 D4 0.46532 0.00034 0.01182 0.01132 0.02327 0.48859 D5 -1.66891 -0.00001 0.01219 -0.00645 0.00559 -1.66332 D6 2.57031 0.00154 0.00810 -0.00988 -0.00174 2.56857 D7 -1.37680 0.00114 -0.00899 0.16191 0.15297 -1.22383 D8 2.80182 0.00059 -0.00293 0.16459 0.16161 2.96343 D9 0.67230 0.00025 -0.00725 0.18694 0.17979 0.85209 D10 0.74603 0.00157 -0.00698 0.19819 0.19118 0.93721 D11 -1.35854 0.00102 -0.00092 0.20087 0.19983 -1.15871 D12 2.79513 0.00068 -0.00524 0.22322 0.21800 3.01314 D13 2.79350 0.00077 -0.01089 0.18968 0.17881 2.97231 D14 0.68893 0.00022 -0.00483 0.19236 0.18745 0.87638 D15 -1.44059 -0.00012 -0.00915 0.21470 0.20563 -1.23495 D16 -2.86541 -0.00066 -0.03067 0.02129 -0.00942 -2.87483 D17 -0.87100 0.00029 -0.05412 0.01738 -0.03665 -0.90765 D18 1.26002 -0.00060 -0.03450 0.02883 -0.00573 1.25429 D19 -0.80569 -0.00152 -0.04052 0.02149 -0.01908 -0.82477 D20 1.18871 -0.00057 -0.06396 0.01758 -0.04631 1.14240 D21 -2.96345 -0.00145 -0.04435 0.02902 -0.01539 -2.97884 D22 1.33286 -0.00116 -0.03675 0.01614 -0.02063 1.31223 D23 -2.95592 -0.00021 -0.06020 0.01223 -0.04786 -3.00378 D24 -0.82490 -0.00110 -0.04058 0.02367 -0.01694 -0.84184 D25 -0.99534 -0.00034 -0.00861 0.01482 0.00617 -0.98917 D26 1.08514 -0.00021 -0.00840 0.01249 0.00406 1.08919 D27 -3.08943 -0.00050 -0.00795 0.01208 0.00409 -3.08533 D28 -3.06912 0.00086 0.00819 0.02240 0.03059 -3.03852 D29 -0.98864 0.00098 0.00840 0.02007 0.02848 -0.96016 D30 1.11998 0.00070 0.00885 0.01966 0.02852 1.14850 D31 1.11268 -0.00012 0.00010 0.01289 0.01302 1.12570 D32 -3.09003 0.00000 0.00032 0.01056 0.01090 -3.07912 D33 -0.98141 -0.00028 0.00077 0.01015 0.01094 -0.97047 D34 -0.66732 -0.00021 0.03551 -0.06399 -0.02856 -0.69587 D35 -2.76633 -0.00094 0.03191 -0.07310 -0.04127 -2.80760 D36 1.42712 -0.00084 0.03547 -0.07473 -0.03934 1.38778 D37 1.37439 -0.00002 0.02693 -0.06263 -0.03566 1.33872 D38 -0.72463 -0.00075 0.02333 -0.07174 -0.04838 -0.77301 D39 -2.81436 -0.00065 0.02689 -0.07338 -0.04645 -2.86081 D40 -2.81753 0.00028 0.03198 -0.05272 -0.02071 -2.83824 D41 1.36664 -0.00045 0.02838 -0.06184 -0.03342 1.33322 D42 -0.72309 -0.00034 0.03194 -0.06347 -0.03149 -0.75459 D43 -3.11651 0.00108 -0.00492 0.11132 0.10639 -3.01012 D44 1.07865 0.00084 -0.00582 0.10688 0.10106 1.17971 D45 -0.98582 0.00084 -0.00198 0.11183 0.10983 -0.87599 D46 1.10491 -0.00002 -0.01028 0.10644 0.09620 1.20111 D47 -0.98312 -0.00026 -0.01117 0.10200 0.09087 -0.89224 D48 -3.04759 -0.00026 -0.00733 0.10695 0.09965 -2.94795 D49 -0.98049 0.00011 -0.01279 0.09797 0.08516 -0.89533 D50 -3.06851 -0.00014 -0.01368 0.09353 0.07983 -2.98868 D51 1.15020 -0.00013 -0.00984 0.09847 0.08860 1.23880 D52 2.84219 -0.00227 -0.10979 0.02441 -0.08534 2.75685 D53 0.81239 -0.00026 -0.08181 0.02736 -0.05447 0.75792 D54 -1.32260 -0.00103 -0.09983 0.02937 -0.07048 -1.39309 D55 -1.25283 -0.00190 -0.11238 0.00532 -0.10706 -1.35988 D56 3.00055 0.00012 -0.08440 0.00827 -0.07619 2.92437 D57 0.86556 -0.00066 -0.10242 0.01028 -0.09220 0.77337 D58 0.86839 -0.00323 -0.10214 -0.00995 -0.11201 0.75639 D59 -1.16141 -0.00121 -0.07416 -0.00700 -0.08114 -1.24255 D60 2.98678 -0.00199 -0.09218 -0.00499 -0.09715 2.88964 D61 -1.28980 0.00259 -0.11273 0.12036 0.00750 -1.28229 D62 2.91360 0.00007 -0.10021 0.12550 0.02526 2.93885 D63 0.78602 0.00287 -0.11278 0.12060 0.00799 0.79401 Item Value Threshold Converged? Maximum Force 0.008342 0.002500 NO RMS Force 0.001785 0.001667 NO Maximum Displacement 0.470262 0.010000 NO RMS Displacement 0.105200 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560793 0.000000 3 N 4.150957 3.819993 0.000000 4 O 1.235877 2.392133 5.380975 0.000000 5 O 1.288187 2.395862 3.413635 2.275731 0.000000 6 C 2.523283 1.536071 2.589725 3.608372 2.681184 7 C 2.974718 2.427841 1.522241 4.198008 2.582790 8 O 3.842422 2.516712 3.175422 4.803751 4.123676 9 C 4.813674 4.765660 1.504834 6.003170 3.850687 10 C 4.133137 4.133712 1.511107 5.261802 3.279338 11 C 5.328409 4.639061 1.499976 6.548542 4.786465 12 H 2.220476 1.100878 4.135474 2.915552 2.981506 13 H 2.186141 1.094769 4.689846 2.560548 3.241522 14 H 2.594889 2.112282 2.777745 3.592020 2.605635 15 H 2.336380 2.383563 2.098842 3.538933 1.678661 16 H 3.640295 2.821886 2.122262 4.792962 3.431382 17 H 4.076421 2.777284 3.942805 4.874402 4.519701 18 H 5.125948 4.904567 2.116721 6.300628 4.317270 19 H 4.361136 4.657842 2.117185 5.467075 3.247528 20 H 5.776454 5.746637 2.129199 6.959941 4.750798 21 H 3.353920 3.720980 2.119986 4.405876 2.378900 22 H 5.095893 5.206636 2.138395 6.193517 4.110913 23 H 4.360369 4.138937 2.134069 5.427710 3.767178 24 H 6.145067 5.591778 2.122925 7.360277 5.471637 25 H 5.744243 4.951163 2.113748 6.962083 5.259084 26 H 5.201125 4.297244 2.104110 6.364770 4.888445 6 7 8 9 10 6 C 0.000000 7 C 1.515539 0.000000 8 O 1.444471 2.408940 0.000000 9 C 3.833810 2.438984 4.534810 0.000000 10 C 2.916267 2.464624 3.685939 2.451422 0.000000 11 C 3.226293 2.496470 3.120885 2.456704 2.479693 12 H 2.187498 2.619333 2.858148 4.887945 4.777512 13 H 2.156005 3.384104 2.706682 5.767061 4.858852 14 H 1.091261 2.175668 2.079824 4.086559 2.498284 15 H 2.049053 1.095760 3.283248 2.535810 2.681077 16 H 2.146284 1.095126 2.537248 2.737053 3.395617 17 H 1.958109 3.229812 0.969138 5.365637 4.167528 18 H 4.107018 2.611302 4.653997 1.091278 3.392289 19 H 3.989278 2.661539 4.973706 1.090278 2.619294 20 H 4.681172 3.396376 5.254950 1.091843 2.723221 21 H 2.849013 2.511465 3.962436 2.803972 1.094052 22 H 3.999713 3.395024 4.681195 2.558484 1.092821 23 H 2.786256 2.855945 3.270198 3.382492 1.088420 24 H 4.138630 3.433159 4.054687 2.755702 2.638822 25 H 3.706153 2.776657 3.481619 2.599292 3.410075 26 H 2.814696 2.625416 2.328650 3.381379 2.779719 11 12 13 14 15 11 C 0.000000 12 H 4.861313 0.000000 13 H 5.345725 1.755874 0.000000 14 H 3.504141 3.043382 2.498856 0.000000 15 H 3.400258 2.607761 3.447458 2.475339 0.000000 16 H 2.612992 2.587755 3.732381 3.060234 1.855389 17 H 3.876138 3.290572 2.592332 2.222091 3.983927 18 H 2.708284 4.781748 5.928662 4.609806 2.800253 19 H 3.393734 4.828703 5.697835 4.140683 2.284760 20 H 2.649525 5.931201 6.705686 4.798544 3.564308 21 H 3.391761 4.444048 4.471864 2.321741 2.292639 22 H 2.854011 5.815622 5.946959 3.567636 3.545215 23 H 2.589568 4.897061 4.652157 2.164024 3.289996 24 H 1.092350 5.895350 6.280190 4.208171 4.206637 25 H 1.091692 4.930303 5.704884 4.233859 3.686104 26 H 1.089159 4.599747 4.815201 3.072313 3.648824 16 17 18 19 20 16 H 0.000000 17 H 3.475102 0.000000 18 H 2.455690 5.572118 0.000000 19 H 3.148692 5.746455 1.786062 0.000000 20 H 3.694256 6.044243 1.792215 1.797305 0.000000 21 H 3.571100 4.381147 3.725206 2.538591 3.279782 22 H 4.223139 5.162470 3.605227 2.744281 2.385376 23 H 3.749141 3.551967 4.214646 3.669650 3.611646 24 H 3.654625 4.699518 3.182441 3.707081 2.497339 25 H 2.450971 4.343553 2.392324 3.622300 2.850965 26 H 2.764538 2.964659 3.621742 4.196104 3.682597 21 22 23 24 25 21 H 0.000000 22 H 1.803827 0.000000 23 H 1.786152 1.779213 0.000000 24 H 3.689986 2.593373 2.733433 0.000000 25 H 4.209003 3.756704 3.640293 1.792108 0.000000 26 H 3.632026 3.367149 2.473408 1.813967 1.776260 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412089 -0.547518 -0.026949 2 6 0 1.868354 0.863291 -0.414305 3 7 0 -1.733959 -0.345742 -0.021961 4 8 0 3.636226 -0.665484 0.095374 5 8 0 1.496174 -1.438400 0.136926 6 6 0 0.452168 1.031098 0.156461 7 6 0 -0.422912 0.097660 -0.655812 8 8 0 -0.088326 2.368220 0.076036 9 6 0 -2.235759 -1.526872 -0.807871 10 6 0 -1.460567 -0.787407 1.397064 11 6 0 -2.755258 0.752410 -0.052630 12 1 0 1.876614 1.021905 -1.503665 13 1 0 2.516580 1.635781 0.011820 14 1 0 0.516179 0.727901 1.202800 15 1 0 0.193677 -0.806369 -0.712745 16 1 0 -0.668462 0.567116 -1.614257 17 1 0 0.373514 2.897385 0.743807 18 1 0 -2.329444 -1.225853 -1.852619 19 1 0 -1.506666 -2.332455 -0.717505 20 1 0 -3.206179 -1.833549 -0.412454 21 1 0 -0.517348 -1.341733 1.400079 22 1 0 -2.286000 -1.411977 1.747538 23 1 0 -1.376026 0.089393 2.036386 24 1 0 -3.627491 0.441698 0.526935 25 1 0 -3.035665 0.929824 -1.092672 26 1 0 -2.286860 1.650462 0.347839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7296360 0.7142636 0.5767705 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 697.2113909196 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.123496607 A.U. after 13 cycles Convg = 0.8906D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.037048516 RMS 0.006134455 Step number 26 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.40D-01 RLast= 7.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00059 0.00254 0.00280 0.00522 0.00681 Eigenvalues --- 0.00787 0.01397 0.01431 0.03899 0.04561 Eigenvalues --- 0.04690 0.04864 0.04999 0.05364 0.05524 Eigenvalues --- 0.05769 0.05828 0.05842 0.05893 0.05959 Eigenvalues --- 0.06031 0.06169 0.06655 0.07190 0.08419 Eigenvalues --- 0.08943 0.09916 0.12446 0.13591 0.14883 Eigenvalues --- 0.15552 0.15878 0.15936 0.16001 0.16031 Eigenvalues --- 0.16064 0.16177 0.16357 0.16528 0.17229 Eigenvalues --- 0.18507 0.19748 0.23456 0.23639 0.25929 Eigenvalues --- 0.26545 0.29901 0.31268 0.31403 0.32203 Eigenvalues --- 0.33674 0.33935 0.34204 0.34230 0.34335 Eigenvalues --- 0.34381 0.34396 0.34401 0.34415 0.34490 Eigenvalues --- 0.34558 0.34674 0.34822 0.35137 0.35723 Eigenvalues --- 0.38748 0.44854 0.51442 0.58675 0.91653 Eigenvalues --- 0.97137 1.524901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.33868 1.17873 -0.51741 Cosine: 0.975 > 0.840 Length: 0.943 GDIIS step was calculated using 3 of the last 16 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.07524626 RMS(Int)= 0.00178098 Iteration 2 RMS(Cart)= 0.00280969 RMS(Int)= 0.00002870 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00002853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002853 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94947 0.02151 0.00148 -0.00372 -0.00224 2.94723 R2 2.33547 -0.00462 0.00013 -0.00182 -0.00170 2.33377 R3 2.43432 -0.00458 -0.00192 0.00474 0.00283 2.43715 R4 2.90275 0.00940 0.00053 0.00562 0.00615 2.90891 R5 2.08036 -0.00122 -0.00010 0.00036 0.00026 2.08062 R6 2.06881 0.00072 0.00010 -0.00027 -0.00017 2.06864 R7 2.87662 0.00604 0.00269 -0.00061 0.00208 2.87869 R8 2.84372 -0.00164 0.00004 -0.00069 -0.00066 2.84307 R9 2.85558 -0.00183 -0.00256 0.00484 0.00228 2.85786 R10 2.83454 0.00129 0.00141 -0.00146 -0.00005 2.83450 R11 2.86395 0.00572 -0.00556 0.00111 -0.00445 2.85950 R12 2.72966 -0.00013 -0.00345 -0.00118 -0.00464 2.72502 R13 2.06218 0.00178 0.00117 -0.00187 -0.00070 2.06149 R14 2.07069 0.00320 0.00138 -0.00267 -0.00129 2.06940 R15 2.06949 -0.00024 -0.00033 -0.00006 -0.00039 2.06909 R16 1.83141 0.00071 0.00017 -0.00046 -0.00029 1.83112 R17 2.06222 -0.00011 -0.00009 0.00019 0.00010 2.06232 R18 2.06033 0.00026 0.00016 -0.00025 -0.00009 2.06024 R19 2.06328 0.00032 0.00000 -0.00010 -0.00010 2.06318 R20 2.06746 0.00039 -0.00075 0.00154 0.00079 2.06825 R21 2.06513 -0.00017 -0.00033 0.00057 0.00024 2.06537 R22 2.05682 0.00048 0.00041 0.00007 0.00048 2.05730 R23 2.06424 0.00038 0.00006 -0.00052 -0.00046 2.06378 R24 2.06300 0.00002 0.00016 0.00041 0.00057 2.06357 R25 2.05821 0.00069 0.00028 0.00023 0.00051 2.05873 A1 2.04418 -0.01354 0.00126 0.00328 0.00453 2.04872 A2 1.99215 0.02735 -0.00320 0.00119 -0.00201 1.99014 A3 2.24677 -0.01383 0.00197 -0.00452 -0.00256 2.24421 A4 1.90468 0.03705 -0.00648 0.00515 -0.00128 1.90339 A5 1.95326 -0.00709 -0.00704 0.00353 -0.00350 1.94976 A6 1.91234 -0.01718 0.00818 -0.00301 0.00511 1.91744 A7 1.93785 -0.01262 0.00253 0.00027 0.00294 1.94079 A8 1.90095 -0.00744 0.00481 -0.00338 0.00143 1.90237 A9 1.85361 0.00562 -0.00142 -0.00307 -0.00452 1.84908 A10 1.87377 -0.00108 -0.00140 0.00070 -0.00075 1.87302 A11 1.89688 0.00242 0.00304 -0.00474 -0.00171 1.89517 A12 1.94405 -0.00037 0.00194 0.00031 0.00227 1.94632 A13 1.89796 -0.00143 -0.00071 -0.00193 -0.00267 1.89529 A14 1.91442 0.00156 -0.00152 0.00136 -0.00015 1.91427 A15 1.93517 -0.00112 -0.00136 0.00408 0.00276 1.93793 A16 1.83994 0.01911 -0.00087 0.00423 0.00340 1.84334 A17 2.01022 -0.00375 0.00648 -0.00075 0.00571 2.01593 A18 1.84611 -0.00555 -0.00747 0.00162 -0.00578 1.84032 A19 1.90101 -0.01362 -0.00192 -0.00763 -0.00956 1.89145 A20 1.95697 0.00032 -0.00368 0.00216 -0.00149 1.95548 A21 1.90978 0.00419 0.00686 0.00087 0.00767 1.91745 A22 2.04152 -0.00186 0.00066 -0.00156 -0.00095 2.04057 A23 1.83999 -0.00086 0.00018 -0.01599 -0.01583 1.82416 A24 1.87148 0.00035 -0.00391 0.00461 0.00072 1.87221 A25 1.78348 0.00429 0.00071 0.00269 0.00329 1.78677 A26 1.91188 -0.00021 0.00390 -0.00271 0.00117 1.91305 A27 2.02013 -0.00183 -0.00145 0.01319 0.01178 2.03191 A28 1.86373 0.00142 -0.00098 0.00047 -0.00051 1.86321 A29 1.88821 0.00090 0.00072 -0.00175 -0.00103 1.88718 A30 1.88984 0.00014 0.00129 -0.00233 -0.00105 1.88880 A31 1.90466 0.00014 0.00012 -0.00057 -0.00045 1.90421 A32 1.91832 -0.00038 -0.00032 0.00258 0.00226 1.92058 A33 1.92612 -0.00046 -0.00113 0.00117 0.00003 1.92615 A34 1.93564 -0.00029 -0.00059 0.00075 0.00016 1.93580 A35 1.88247 -0.00122 -0.00105 -0.00187 -0.00290 1.87957 A36 1.90874 -0.00249 -0.00120 -0.00069 -0.00189 1.90685 A37 1.90730 -0.00099 0.00165 -0.00152 0.00013 1.90744 A38 1.93985 0.00192 -0.00132 0.00621 0.00490 1.94475 A39 1.91726 0.00128 0.00258 -0.00106 0.00153 1.91879 A40 1.90783 0.00140 -0.00065 -0.00118 -0.00183 1.90600 A41 1.90137 0.00137 -0.00045 -0.00036 -0.00081 1.90055 A42 1.88951 0.00025 0.00035 0.00007 0.00042 1.88993 A43 1.87897 0.00068 0.00120 0.00149 0.00270 1.88167 A44 1.92473 -0.00075 -0.00113 0.00043 -0.00070 1.92403 A45 1.96367 -0.00138 -0.00051 -0.00097 -0.00148 1.96220 A46 1.90366 -0.00007 0.00062 -0.00060 0.00002 1.90368 D1 -2.64035 0.00043 -0.00417 0.01795 0.01373 -2.62663 D2 1.49092 -0.00495 0.00161 0.01156 0.01326 1.50418 D3 -0.56037 0.00339 0.00264 0.01513 0.01775 -0.54263 D4 0.48859 -0.00070 -0.00365 0.01472 0.01101 0.49960 D5 -1.66332 -0.00608 0.00213 0.00833 0.01054 -1.65278 D6 2.56857 0.00226 0.00316 0.01190 0.01503 2.58360 D7 -1.22383 -0.01213 -0.05184 -0.00134 -0.05316 -1.27700 D8 2.96343 -0.00628 -0.05266 0.00569 -0.04695 2.91648 D9 0.85209 -0.00529 -0.05986 0.00390 -0.05598 0.79611 D10 0.93721 -0.00387 -0.06342 0.00689 -0.05650 0.88071 D11 -1.15871 0.00198 -0.06424 0.01392 -0.05029 -1.20900 D12 3.01314 0.00297 -0.07144 0.01213 -0.05932 2.95382 D13 2.97231 -0.00878 -0.06072 0.00128 -0.05945 2.91286 D14 0.87638 -0.00292 -0.06154 0.00831 -0.05324 0.82315 D15 -1.23495 -0.00194 -0.06874 0.00651 -0.06226 -1.29722 D16 -2.87483 -0.00191 -0.00683 -0.00487 -0.01173 -2.88656 D17 -0.90765 0.00185 -0.00565 -0.01302 -0.01863 -0.92628 D18 1.25429 -0.00060 -0.00924 -0.00393 -0.01320 1.24109 D19 -0.82477 -0.00291 -0.00690 -0.00927 -0.01618 -0.84095 D20 1.14240 0.00085 -0.00572 -0.01743 -0.02308 1.11932 D21 -2.97884 -0.00160 -0.00931 -0.00833 -0.01765 -2.99649 D22 1.31223 -0.00292 -0.00520 -0.00717 -0.01240 1.29983 D23 -3.00378 0.00084 -0.00401 -0.01532 -0.01931 -3.02309 D24 -0.84184 -0.00161 -0.00761 -0.00623 -0.01388 -0.85571 D25 -0.98917 0.00060 -0.00474 -0.01273 -0.01747 -1.00664 D26 1.08919 0.00072 -0.00400 -0.01194 -0.01594 1.07325 D27 -3.08533 0.00054 -0.00386 -0.01277 -0.01664 -3.10197 D28 -3.03852 -0.00091 -0.00716 -0.00649 -0.01365 -3.05217 D29 -0.96016 -0.00079 -0.00642 -0.00571 -0.01212 -0.97228 D30 1.14850 -0.00097 -0.00628 -0.00654 -0.01281 1.13569 D31 1.12570 0.00040 -0.00413 -0.01113 -0.01527 1.11043 D32 -3.07912 0.00053 -0.00339 -0.01035 -0.01374 -3.09286 D33 -0.97047 0.00034 -0.00326 -0.01118 -0.01443 -0.98490 D34 -0.69587 0.00027 0.02054 0.01163 0.03215 -0.66372 D35 -2.80760 0.00015 0.02345 0.00564 0.02908 -2.77852 D36 1.38778 0.00053 0.02398 0.00841 0.03237 1.42015 D37 1.33872 -0.00046 0.02006 0.00880 0.02887 1.36759 D38 -0.77301 -0.00059 0.02297 0.00281 0.02580 -0.74721 D39 -2.86081 -0.00020 0.02350 0.00558 0.02909 -2.83172 D40 -2.83824 -0.00015 0.01690 0.01177 0.02867 -2.80957 D41 1.33322 -0.00028 0.01981 0.00579 0.02560 1.35882 D42 -0.75459 0.00011 0.02033 0.00855 0.02889 -0.72570 D43 -3.01012 -0.00083 -0.03562 0.00753 -0.02811 -3.03823 D44 1.17971 -0.00086 -0.03421 0.00717 -0.02704 1.15267 D45 -0.87599 -0.00128 -0.03578 0.00704 -0.02875 -0.90474 D46 1.20111 -0.00026 -0.03408 0.00559 -0.02850 1.17261 D47 -0.89224 -0.00030 -0.03267 0.00524 -0.02743 -0.91968 D48 -2.94795 -0.00071 -0.03424 0.00511 -0.02914 -2.97708 D49 -0.89533 0.00122 -0.03136 0.00452 -0.02683 -0.92216 D50 -2.98868 0.00119 -0.02994 0.00417 -0.02576 -3.01444 D51 1.23880 0.00077 -0.03151 0.00404 -0.02746 1.21133 D52 2.75685 0.00110 -0.00794 -0.07729 -0.08525 2.67160 D53 0.75792 0.00020 -0.00884 -0.05887 -0.06773 0.69019 D54 -1.39309 0.00001 -0.00950 -0.07448 -0.08401 -1.47710 D55 -1.35988 0.00038 -0.00183 -0.07996 -0.08178 -1.44166 D56 2.92437 -0.00052 -0.00272 -0.06154 -0.06426 2.86010 D57 0.77337 -0.00070 -0.00338 -0.07715 -0.08054 0.69282 D58 0.75639 -0.00345 0.00304 -0.08268 -0.07961 0.67678 D59 -1.24255 -0.00435 0.00215 -0.06427 -0.06209 -1.30464 D60 2.88964 -0.00453 0.00149 -0.07988 -0.07837 2.81126 D61 -1.28229 0.00803 -0.03860 -0.05078 -0.08937 -1.37166 D62 2.93885 -0.00421 -0.04026 -0.05023 -0.09048 2.84837 D63 0.79401 0.00146 -0.03877 -0.04856 -0.08735 0.70666 Item Value Threshold Converged? Maximum Force 0.037049 0.002500 NO RMS Force 0.006134 0.001667 NO Maximum Displacement 0.237298 0.010000 NO RMS Displacement 0.075523 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559608 0.000000 3 N 4.123823 3.805659 0.000000 4 O 1.234980 2.393594 5.351815 0.000000 5 O 1.289682 2.394490 3.376824 2.274882 0.000000 6 C 2.523805 1.539327 2.587905 3.607583 2.681389 7 C 3.013952 2.431723 1.523339 4.234560 2.639975 8 O 3.838390 2.521999 3.209398 4.794434 4.122692 9 C 4.821142 4.751381 1.504487 6.010997 3.870838 10 C 4.008148 4.079180 1.512316 5.129034 3.108744 11 C 5.309614 4.651252 1.499952 6.526232 4.747658 12 H 2.217014 1.101016 4.116944 2.919838 2.973462 13 H 2.188783 1.094678 4.684130 2.564466 3.246565 14 H 2.565392 2.110415 2.747597 3.565815 2.560217 15 H 2.386028 2.360407 2.087115 3.584457 1.786678 16 H 3.740696 2.870995 2.123610 4.894960 3.546624 17 H 4.079817 2.822280 3.927990 4.880165 4.501689 18 H 5.200840 4.924957 2.115698 6.382006 4.417637 19 H 4.356671 4.616244 2.116078 5.463492 3.273973 20 H 5.749693 5.725170 2.128530 6.929697 4.719828 21 H 3.183975 3.618545 2.119185 4.233836 2.156368 22 H 4.953925 5.145879 2.138168 6.036357 3.919581 23 H 4.237519 4.114235 2.135415 5.292084 3.591277 24 H 6.103405 5.598978 2.122129 7.311867 5.399806 25 H 5.761828 4.966613 2.114256 6.980681 5.272532 26 H 5.179569 4.330880 2.106282 6.337657 4.836842 6 7 8 9 10 6 C 0.000000 7 C 1.513185 0.000000 8 O 1.442017 2.396794 0.000000 9 C 3.832629 2.438923 4.546132 0.000000 10 C 2.921304 2.464982 3.762498 2.449776 0.000000 11 C 3.220077 2.499293 3.164441 2.456268 2.483025 12 H 2.192600 2.602099 2.889132 4.844549 4.713114 13 H 2.159849 3.381900 2.695657 5.758478 4.839045 14 H 1.090891 2.172253 2.082875 4.077399 2.480754 15 H 2.049176 1.095080 3.267989 2.529826 2.655225 16 H 2.144917 1.094918 2.493477 2.730603 3.397741 17 H 1.955490 3.210412 0.968986 5.344802 4.188550 18 H 4.109001 2.618381 4.639751 1.091333 3.391606 19 H 3.985205 2.652207 4.975809 1.090231 2.621406 20 H 4.678662 3.396743 5.285123 1.091790 2.714127 21 H 2.832187 2.496209 3.999904 2.814996 1.094469 22 H 4.004920 3.390604 4.768330 2.544230 1.092948 23 H 2.814713 2.872782 3.391982 3.377910 1.088674 24 H 4.144355 3.436310 4.128155 2.740447 2.653446 25 H 3.679140 2.766984 3.462951 2.611550 3.414833 26 H 2.819192 2.643654 2.410347 3.384741 2.771958 11 12 13 14 15 11 C 0.000000 12 H 4.909398 0.000000 13 H 5.353733 1.752926 0.000000 14 H 3.437310 3.040384 2.523528 0.000000 15 H 3.394385 2.517854 3.434725 2.500248 0.000000 16 H 2.622972 2.642476 3.748966 3.050176 1.861463 17 H 3.843217 3.379566 2.644295 2.200439 3.975884 18 H 2.699518 4.780725 5.937494 4.602610 2.816863 19 H 3.393171 4.725325 5.672327 4.154977 2.266761 20 H 2.655190 5.892442 6.694150 4.774840 3.551586 21 H 3.389324 4.309727 4.414111 2.320810 2.253145 22 H 2.868854 5.740847 5.924208 3.551593 3.507776 23 H 2.583275 4.884061 4.663530 2.143973 3.284363 24 H 1.092105 5.931632 6.294818 4.156132 4.195890 25 H 1.091995 4.986963 5.699275 4.158307 3.680238 26 H 1.089431 4.694356 4.842084 2.988031 3.654598 16 17 18 19 20 16 H 0.000000 17 H 3.441037 0.000000 18 H 2.453574 5.536972 0.000000 19 H 3.127584 5.731873 1.787481 0.000000 20 H 3.694667 6.026895 1.792235 1.797323 0.000000 21 H 3.556760 4.385264 3.736721 2.556805 3.286466 22 H 4.220817 5.191938 3.591629 2.729892 2.364023 23 H 3.768378 3.603811 4.211560 3.673377 3.592880 24 H 3.658098 4.692992 3.150817 3.699495 2.484170 25 H 2.443770 4.267683 2.392885 3.628241 2.881829 26 H 2.802593 2.941211 3.626818 4.198048 3.683629 21 22 23 24 25 21 H 0.000000 22 H 1.807298 0.000000 23 H 1.787658 1.778367 0.000000 24 H 3.702967 2.622109 2.737180 0.000000 25 H 4.206605 3.776611 3.633609 1.791720 0.000000 26 H 3.615291 3.369906 2.455406 1.813093 1.776737 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393029 -0.554083 -0.025595 2 6 0 1.862425 0.852627 -0.440330 3 7 0 -1.725487 -0.344981 -0.021218 4 8 0 3.614034 -0.684468 0.106019 5 8 0 1.466434 -1.433306 0.152359 6 6 0 0.449745 1.047825 0.139118 7 6 0 -0.456773 0.166089 -0.691841 8 8 0 -0.059816 2.395992 0.092112 9 6 0 -2.265451 -1.459777 -0.875122 10 6 0 -1.360814 -0.908840 1.333838 11 6 0 -2.755240 0.738226 0.105766 12 1 0 1.865880 0.983213 -1.533569 13 1 0 2.521472 1.630863 -0.042430 14 1 0 0.511482 0.710839 1.174817 15 1 0 0.156369 -0.729422 -0.837839 16 1 0 -0.760745 0.701342 -1.597352 17 1 0 0.355982 2.877408 0.823060 18 1 0 -2.439852 -1.065581 -1.877719 19 1 0 -1.519471 -2.254049 -0.910490 20 1 0 -3.199762 -1.821663 -0.441410 21 1 0 -0.399839 -1.422777 1.232561 22 1 0 -2.146874 -1.593242 1.662837 23 1 0 -1.272360 -0.094045 2.050425 24 1 0 -3.600251 0.356933 0.683058 25 1 0 -3.080216 1.021320 -0.897579 26 1 0 -2.280149 1.595590 0.581239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7135565 0.7216225 0.5802468 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 697.7332641159 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.125047114 A.U. after 12 cycles Convg = 0.5381D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024801199 RMS 0.004210049 Step number 27 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.20D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00122 0.00261 0.00278 0.00538 0.00685 Eigenvalues --- 0.00902 0.01354 0.01629 0.03944 0.04609 Eigenvalues --- 0.04698 0.04973 0.04999 0.05379 0.05583 Eigenvalues --- 0.05708 0.05833 0.05860 0.05916 0.05968 Eigenvalues --- 0.06059 0.06188 0.06620 0.07158 0.08815 Eigenvalues --- 0.08910 0.09972 0.12317 0.13638 0.14860 Eigenvalues --- 0.15588 0.15879 0.15937 0.16001 0.16031 Eigenvalues --- 0.16065 0.16163 0.16361 0.16522 0.17293 Eigenvalues --- 0.18451 0.19822 0.22406 0.23657 0.25647 Eigenvalues --- 0.26722 0.30519 0.30881 0.31378 0.32197 Eigenvalues --- 0.33546 0.33852 0.34229 0.34258 0.34347 Eigenvalues --- 0.34382 0.34397 0.34400 0.34415 0.34493 Eigenvalues --- 0.34541 0.34756 0.34841 0.35136 0.35696 Eigenvalues --- 0.39332 0.45905 0.51340 0.58176 0.86353 Eigenvalues --- 0.92815 1.006361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.33031 -0.33031 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 17 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.211 Iteration 1 RMS(Cart)= 0.10817959 RMS(Int)= 0.00356305 Iteration 2 RMS(Cart)= 0.00528623 RMS(Int)= 0.00003630 Iteration 3 RMS(Cart)= 0.00002146 RMS(Int)= 0.00003198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003198 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94723 0.01598 -0.00016 0.01713 0.01697 2.96421 R2 2.33377 -0.00357 -0.00012 0.00124 0.00112 2.33490 R3 2.43715 -0.00497 0.00020 -0.01176 -0.01156 2.42558 R4 2.90891 0.00513 0.00043 -0.00540 -0.00497 2.90393 R5 2.08062 -0.00113 0.00002 -0.00111 -0.00109 2.07952 R6 2.06864 0.00067 -0.00001 0.00100 0.00098 2.06962 R7 2.87869 0.00660 0.00014 0.00838 0.00853 2.88722 R8 2.84307 -0.00130 -0.00005 -0.00045 -0.00050 2.84257 R9 2.85786 -0.00036 0.00016 -0.00514 -0.00498 2.85288 R10 2.83450 0.00044 -0.00000 0.00368 0.00368 2.83817 R11 2.85950 0.00775 -0.00031 -0.00052 -0.00083 2.85867 R12 2.72502 0.00111 -0.00032 0.00134 0.00101 2.72603 R13 2.06149 0.00145 -0.00005 0.00419 0.00415 2.06563 R14 2.06940 0.00115 -0.00009 0.00228 0.00219 2.07159 R15 2.06909 -0.00040 -0.00003 0.00002 -0.00000 2.06909 R16 1.83112 0.00057 -0.00002 0.00066 0.00064 1.83176 R17 2.06232 0.00002 0.00001 -0.00007 -0.00007 2.06225 R18 2.06024 0.00026 -0.00001 0.00041 0.00041 2.06064 R19 2.06318 0.00021 -0.00001 0.00021 0.00021 2.06339 R20 2.06825 0.00158 0.00006 -0.00174 -0.00168 2.06657 R21 2.06537 -0.00016 0.00002 -0.00049 -0.00047 2.06490 R22 2.05730 0.00031 0.00003 0.00019 0.00023 2.05752 R23 2.06378 0.00032 -0.00003 0.00030 0.00026 2.06404 R24 2.06357 -0.00021 0.00004 -0.00037 -0.00033 2.06324 R25 2.05873 0.00027 0.00004 -0.00022 -0.00018 2.05855 A1 2.04872 -0.00899 0.00032 -0.01218 -0.01187 2.03685 A2 1.99014 0.01734 -0.00014 0.00307 0.00292 1.99306 A3 2.24421 -0.00834 -0.00018 0.00922 0.00903 2.25324 A4 1.90339 0.02480 -0.00009 0.01696 0.01688 1.92028 A5 1.94976 -0.00569 -0.00024 -0.01044 -0.01073 1.93903 A6 1.91744 -0.01088 0.00036 -0.01009 -0.00979 1.90765 A7 1.94079 -0.00852 0.00021 -0.00085 -0.00060 1.94019 A8 1.90237 -0.00498 0.00010 0.00161 0.00175 1.90412 A9 1.84908 0.00412 -0.00032 0.00221 0.00183 1.85091 A10 1.87302 -0.00107 -0.00005 0.00010 -0.00001 1.87301 A11 1.89517 0.00355 -0.00012 0.01701 0.01687 1.91204 A12 1.94632 -0.00139 0.00016 -0.00490 -0.00470 1.94162 A13 1.89529 -0.00159 -0.00019 0.00143 0.00117 1.89646 A14 1.91427 0.00194 -0.00001 -0.00200 -0.00203 1.91224 A15 1.93793 -0.00143 0.00019 -0.01097 -0.01076 1.92717 A16 1.84334 0.01338 0.00024 0.01877 0.01903 1.86238 A17 2.01593 -0.00362 0.00040 -0.00117 -0.00077 2.01516 A18 1.84032 -0.00284 -0.00040 0.00394 0.00363 1.84395 A19 1.89145 -0.00800 -0.00067 -0.00499 -0.00574 1.88570 A20 1.95548 -0.00095 -0.00010 -0.01520 -0.01537 1.94010 A21 1.91745 0.00249 0.00054 -0.00144 -0.00100 1.91645 A22 2.04057 -0.00206 -0.00007 0.00064 0.00053 2.04110 A23 1.82416 -0.00049 -0.00111 0.01901 0.01785 1.84201 A24 1.87221 0.00002 0.00005 -0.00997 -0.00989 1.86231 A25 1.78677 0.00461 0.00023 0.00697 0.00710 1.79386 A26 1.91305 0.00015 0.00008 0.00716 0.00724 1.92029 A27 2.03191 -0.00239 0.00082 -0.02423 -0.02335 2.00856 A28 1.86321 0.00211 -0.00004 0.00035 0.00032 1.86353 A29 1.88718 0.00132 -0.00007 0.00320 0.00313 1.89030 A30 1.88880 0.00014 -0.00007 0.00257 0.00249 1.89129 A31 1.90421 0.00022 -0.00003 0.00082 0.00079 1.90500 A32 1.92058 -0.00049 0.00016 -0.00212 -0.00197 1.91861 A33 1.92615 -0.00063 0.00000 -0.00153 -0.00153 1.92462 A34 1.93580 -0.00049 0.00001 -0.00267 -0.00266 1.93314 A35 1.87957 -0.00068 -0.00020 0.00478 0.00459 1.88416 A36 1.90685 -0.00282 -0.00013 -0.00539 -0.00552 1.90133 A37 1.90744 -0.00118 0.00001 -0.00594 -0.00593 1.90150 A38 1.94475 0.00218 0.00034 -0.00269 -0.00234 1.94241 A39 1.91879 0.00098 0.00011 0.00231 0.00243 1.92122 A40 1.90600 0.00140 -0.00013 0.00665 0.00651 1.91251 A41 1.90055 0.00108 -0.00006 -0.00092 -0.00098 1.89958 A42 1.88993 0.00056 0.00003 0.00104 0.00107 1.89099 A43 1.88167 0.00075 0.00019 0.00061 0.00080 1.88247 A44 1.92403 -0.00061 -0.00005 -0.00185 -0.00190 1.92213 A45 1.96220 -0.00130 -0.00010 -0.00456 -0.00467 1.95753 A46 1.90368 -0.00038 0.00000 0.00590 0.00589 1.90957 D1 -2.62663 -0.00050 0.00096 -0.02402 -0.02306 -2.64969 D2 1.50418 -0.00329 0.00093 -0.02782 -0.02684 1.47734 D3 -0.54263 0.00199 0.00124 -0.01777 -0.01659 -0.55922 D4 0.49960 0.00027 0.00077 -0.01690 -0.01613 0.48347 D5 -1.65278 -0.00251 0.00074 -0.02070 -0.01991 -1.67269 D6 2.58360 0.00277 0.00105 -0.01065 -0.00966 2.57394 D7 -1.27700 -0.00592 -0.00371 -0.02248 -0.02620 -1.30319 D8 2.91648 -0.00320 -0.00328 -0.02881 -0.03210 2.88438 D9 0.79611 -0.00207 -0.00391 -0.02914 -0.03300 0.76311 D10 0.88071 -0.00160 -0.00394 -0.02447 -0.02842 0.85229 D11 -1.20900 0.00112 -0.00351 -0.03081 -0.03433 -1.24333 D12 2.95382 0.00225 -0.00414 -0.03113 -0.03523 2.91859 D13 2.91286 -0.00452 -0.00415 -0.02130 -0.02548 2.88738 D14 0.82315 -0.00180 -0.00372 -0.02764 -0.03139 0.79176 D15 -1.29722 -0.00067 -0.00435 -0.02796 -0.03229 -1.32951 D16 -2.88656 -0.00199 -0.00082 0.03633 0.03548 -2.85108 D17 -0.92628 0.00233 -0.00130 0.05762 0.05634 -0.86994 D18 1.24109 -0.00074 -0.00092 0.03450 0.03355 1.27464 D19 -0.84095 -0.00259 -0.00113 0.04697 0.04583 -0.79513 D20 1.11932 0.00173 -0.00161 0.06826 0.06670 1.18602 D21 -2.99649 -0.00133 -0.00123 0.04514 0.04390 -2.95259 D22 1.29983 -0.00286 -0.00087 0.04161 0.04072 1.34054 D23 -3.02309 0.00146 -0.00135 0.06290 0.06159 -2.96150 D24 -0.85571 -0.00161 -0.00097 0.03978 0.03880 -0.81692 D25 -1.00664 0.00142 -0.00122 0.00929 0.00805 -0.99859 D26 1.07325 0.00165 -0.00111 0.00999 0.00886 1.08211 D27 -3.10197 0.00128 -0.00116 0.00877 0.00760 -3.09438 D28 -3.05217 -0.00134 -0.00095 -0.01154 -0.01249 -3.06466 D29 -0.97228 -0.00111 -0.00085 -0.01084 -0.01168 -0.98396 D30 1.13569 -0.00148 -0.00089 -0.01206 -0.01295 1.12274 D31 1.11043 0.00022 -0.00107 0.00224 0.00118 1.11162 D32 -3.09286 0.00045 -0.00096 0.00294 0.00199 -3.09087 D33 -0.98490 0.00008 -0.00101 0.00173 0.00073 -0.98417 D34 -0.66372 0.00015 0.00224 -0.07882 -0.07661 -0.74033 D35 -2.77852 -0.00043 0.00203 -0.07530 -0.07330 -2.85182 D36 1.42015 0.00027 0.00226 -0.07661 -0.07439 1.34576 D37 1.36759 -0.00007 0.00202 -0.06870 -0.06668 1.30092 D38 -0.74721 -0.00065 0.00180 -0.06519 -0.06337 -0.81057 D39 -2.83172 0.00005 0.00203 -0.06649 -0.06446 -2.89618 D40 -2.80957 0.00042 0.00200 -0.07705 -0.07502 -2.88459 D41 1.35882 -0.00016 0.00179 -0.07353 -0.07172 1.28710 D42 -0.72570 0.00053 0.00202 -0.07484 -0.07281 -0.79851 D43 -3.03823 -0.00091 -0.00196 -0.01984 -0.02181 -3.06005 D44 1.15267 -0.00113 -0.00189 -0.01768 -0.01958 1.13309 D45 -0.90474 -0.00139 -0.00201 -0.02555 -0.02757 -0.93231 D46 1.17261 0.00004 -0.00199 -0.01561 -0.01759 1.15502 D47 -0.91968 -0.00018 -0.00191 -0.01345 -0.01536 -0.93503 D48 -2.97708 -0.00044 -0.00203 -0.02132 -0.02335 -3.00043 D49 -0.92216 0.00167 -0.00187 -0.00912 -0.01099 -0.93315 D50 -3.01444 0.00145 -0.00180 -0.00696 -0.00875 -3.02320 D51 1.21133 0.00119 -0.00192 -0.01483 -0.01674 1.19459 D52 2.67160 0.00199 -0.00595 0.12484 0.11886 2.79047 D53 0.69019 0.00054 -0.00473 0.09698 0.09221 0.78240 D54 -1.47710 0.00060 -0.00586 0.11782 0.11192 -1.36518 D55 -1.44166 0.00108 -0.00571 0.13175 0.12601 -1.31565 D56 2.86010 -0.00037 -0.00449 0.10389 0.09936 2.95946 D57 0.69282 -0.00031 -0.00562 0.12473 0.11907 0.81189 D58 0.67678 -0.00182 -0.00556 0.11691 0.11143 0.78821 D59 -1.30464 -0.00327 -0.00433 0.08905 0.08478 -1.21986 D60 2.81126 -0.00321 -0.00547 0.10989 0.10449 2.91575 D61 -1.37166 0.00650 -0.00624 0.15201 0.14575 -1.22591 D62 2.84837 -0.00254 -0.00632 0.13240 0.12608 2.97445 D63 0.70666 0.00222 -0.00610 0.15526 0.14919 0.85586 Item Value Threshold Converged? Maximum Force 0.024801 0.002500 NO RMS Force 0.004210 0.001667 NO Maximum Displacement 0.422362 0.010000 NO RMS Displacement 0.107434 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568590 0.000000 3 N 4.267126 3.845995 0.000000 4 O 1.235574 2.393521 5.500571 0.000000 5 O 1.283562 2.399642 3.587217 2.274785 0.000000 6 C 2.544136 1.536696 2.591804 3.624200 2.707515 7 C 3.071710 2.446700 1.527853 4.286077 2.726040 8 O 3.852062 2.519581 3.134631 4.795785 4.148709 9 C 4.944127 4.793034 1.504223 6.147283 4.045527 10 C 4.270632 4.183625 1.509679 5.423157 3.449129 11 C 5.428264 4.656436 1.501896 6.641001 4.947498 12 H 2.216787 1.100437 4.131325 2.900167 2.978800 13 H 2.189873 1.095198 4.707757 2.555718 3.242685 14 H 2.578452 2.112479 2.773893 3.593956 2.556994 15 H 2.480848 2.429837 2.105580 3.683180 1.870943 16 H 3.730542 2.834163 2.120085 4.865137 3.576590 17 H 4.044529 2.755680 3.923928 4.820091 4.502918 18 H 5.256521 4.934525 2.117744 6.435854 4.515126 19 H 4.496171 4.686384 2.117837 5.629912 3.439626 20 H 5.905418 5.773689 2.128952 7.107474 4.939593 21 H 3.532052 3.816996 2.119642 4.620671 2.561761 22 H 5.259168 5.262408 2.131637 6.391549 4.315319 23 H 4.439065 4.148996 2.128868 5.525677 3.867874 24 H 6.264582 5.625325 2.123217 7.481604 5.647788 25 H 5.816307 4.930999 2.116605 7.017967 5.408955 26 H 5.298757 4.336939 2.108492 6.449094 5.032080 6 7 8 9 10 6 C 0.000000 7 C 1.512745 0.000000 8 O 1.442554 2.391892 0.000000 9 C 3.830507 2.442353 4.506193 0.000000 10 C 2.923447 2.481390 3.624615 2.448449 0.000000 11 C 3.243579 2.500624 3.088915 2.455884 2.473241 12 H 2.189405 2.608921 2.900566 4.878417 4.796418 13 H 2.159211 3.391363 2.683162 5.788224 4.917989 14 H 1.093085 2.162638 2.084295 4.062720 2.497758 15 H 2.055200 1.096239 3.279867 2.524086 2.724925 16 H 2.149784 1.094915 2.539180 2.743764 3.400947 17 H 1.956421 3.219087 0.969327 5.350832 4.131950 18 H 4.114074 2.619613 4.649083 1.091298 3.391644 19 H 3.976157 2.661336 4.941144 1.090445 2.628677 20 H 4.679473 3.400926 5.220639 1.091898 2.707828 21 H 2.884771 2.550348 3.942806 2.782543 1.093579 22 H 4.003982 3.411267 4.602813 2.563390 1.092700 23 H 2.767196 2.847822 3.172751 3.381632 1.088793 24 H 4.170872 3.439524 4.033924 2.730458 2.645644 25 H 3.695082 2.758071 3.438038 2.618675 3.408100 26 H 2.860321 2.655776 2.320333 3.386433 2.753350 11 12 13 14 15 11 C 0.000000 12 H 4.855461 0.000000 13 H 5.341954 1.754086 0.000000 14 H 3.540117 3.039037 2.540486 0.000000 15 H 3.403084 2.599761 3.498985 2.460594 0.000000 16 H 2.597395 2.579869 3.714390 3.057796 1.848842 17 H 3.874190 3.312223 2.545207 2.246470 3.985724 18 H 2.701589 4.776635 5.942857 4.597881 2.783278 19 H 3.394834 4.815535 5.731161 4.095638 2.270963 20 H 2.654292 5.922966 6.727428 4.779187 3.555719 21 H 3.393573 4.502903 4.592567 2.325657 2.363005 22 H 2.817609 5.836758 6.009833 3.568406 3.597531 23 H 2.591826 4.886392 4.671318 2.161758 3.310675 24 H 1.092245 5.895854 6.302526 4.267859 4.211452 25 H 1.091818 4.885316 5.651220 4.242986 3.661800 26 H 1.089336 4.635304 4.828453 3.134996 3.679842 16 17 18 19 20 16 H 0.000000 17 H 3.472970 0.000000 18 H 2.470370 5.575079 0.000000 19 H 3.156293 5.723497 1.786397 0.000000 20 H 3.700860 6.027939 1.791341 1.795941 0.000000 21 H 3.604077 4.380577 3.718625 2.520957 3.235513 22 H 4.222555 5.110962 3.602597 2.782991 2.368494 23 H 3.729155 3.484731 4.212095 3.673153 3.612880 24 H 3.633365 4.718458 3.139562 3.692762 2.471478 25 H 2.407776 4.320731 2.402200 3.635178 2.892396 26 H 2.786552 2.983002 3.637389 4.202176 3.679479 21 22 23 24 25 21 H 0.000000 22 H 1.804916 0.000000 23 H 1.788546 1.782362 0.000000 24 H 3.691800 2.556535 2.778693 0.000000 25 H 4.211408 3.739608 3.635410 1.790502 0.000000 26 H 3.633956 3.299709 2.438841 1.810294 1.780237 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.489225 -0.528059 -0.019841 2 6 0 1.861269 0.846233 -0.441109 3 7 0 -1.773762 -0.340366 -0.028546 4 8 0 3.721097 -0.573052 0.064469 5 8 0 1.628400 -1.454520 0.199665 6 6 0 0.448439 0.981801 0.147932 7 6 0 -0.451199 0.079780 -0.667794 8 8 0 -0.109569 2.311792 0.121231 9 6 0 -2.290220 -1.521685 -0.803429 10 6 0 -1.531683 -0.767596 1.399041 11 6 0 -2.780470 0.773058 -0.078740 12 1 0 1.847540 0.956488 -1.535923 13 1 0 2.487079 1.661397 -0.062522 14 1 0 0.524948 0.632952 1.181027 15 1 0 0.139487 -0.839856 -0.752048 16 1 0 -0.700343 0.560237 -1.619597 17 1 0 0.387413 2.836666 0.767071 18 1 0 -2.388305 -1.228725 -1.850083 19 1 0 -1.569534 -2.334793 -0.711031 20 1 0 -3.261117 -1.817415 -0.400756 21 1 0 -0.622921 -1.375584 1.419477 22 1 0 -2.396677 -1.334999 1.750937 23 1 0 -1.401692 0.119763 2.016429 24 1 0 -3.678069 0.461498 0.460005 25 1 0 -3.020439 0.972471 -1.125027 26 1 0 -2.322622 1.657508 0.362594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7711066 0.6825353 0.5613545 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 692.9126520218 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.125987069 A.U. after 13 cycles Convg = 0.6363D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008349805 RMS 0.001476589 Step number 28 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.01D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00225 0.00272 0.00323 0.00538 0.00582 Eigenvalues --- 0.00665 0.01173 0.01551 0.04028 0.04622 Eigenvalues --- 0.04673 0.05014 0.05078 0.05375 0.05638 Eigenvalues --- 0.05796 0.05841 0.05882 0.05936 0.05952 Eigenvalues --- 0.06070 0.06139 0.06576 0.07349 0.07948 Eigenvalues --- 0.09072 0.09985 0.12632 0.14032 0.14950 Eigenvalues --- 0.15621 0.15819 0.15938 0.16003 0.16026 Eigenvalues --- 0.16073 0.16178 0.16359 0.16627 0.17207 Eigenvalues --- 0.18768 0.19726 0.23300 0.23843 0.26080 Eigenvalues --- 0.26822 0.30383 0.31315 0.31720 0.32633 Eigenvalues --- 0.33786 0.34092 0.34225 0.34230 0.34362 Eigenvalues --- 0.34383 0.34398 0.34409 0.34450 0.34492 Eigenvalues --- 0.34611 0.34792 0.35136 0.35272 0.35445 Eigenvalues --- 0.38971 0.44717 0.51533 0.58378 0.86759 Eigenvalues --- 0.93823 0.992421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.34165 0.58904 -0.51090 -0.41979 Cosine: 0.964 > 0.710 Length: 0.964 GDIIS step was calculated using 4 of the last 18 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.08711270 RMS(Int)= 0.00212591 Iteration 2 RMS(Cart)= 0.00377200 RMS(Int)= 0.00003334 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00003285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003285 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96421 0.00835 -0.00312 0.00297 -0.00015 2.96406 R2 2.33490 -0.00190 -0.00117 -0.00169 -0.00286 2.33203 R3 2.42558 -0.00228 0.00332 0.00145 0.00477 2.43035 R4 2.90393 -0.00092 0.00392 -0.00454 -0.00062 2.90331 R5 2.07952 -0.00066 0.00022 -0.00070 -0.00048 2.07904 R6 2.06962 0.00067 -0.00016 0.00243 0.00227 2.07189 R7 2.88722 0.00326 -0.00074 0.01089 0.01015 2.89737 R8 2.84257 -0.00101 -0.00043 -0.00265 -0.00309 2.83948 R9 2.85288 -0.00124 0.00333 0.00079 0.00412 2.85700 R10 2.83817 0.00025 -0.00116 -0.00061 -0.00177 2.83640 R11 2.85867 0.00299 0.00126 0.00453 0.00579 2.86446 R12 2.72603 0.00122 -0.00028 -0.00277 -0.00304 2.72299 R13 2.06563 0.00053 -0.00157 -0.00062 -0.00219 2.06344 R14 2.07159 0.00209 -0.00178 0.00086 -0.00092 2.07067 R15 2.06909 -0.00068 0.00003 -0.00135 -0.00132 2.06777 R16 1.83176 0.00057 -0.00032 0.00029 -0.00003 1.83173 R17 2.06225 -0.00009 0.00015 -0.00020 -0.00005 2.06220 R18 2.06064 0.00015 -0.00015 0.00008 -0.00007 2.06057 R19 2.06339 0.00020 -0.00008 0.00031 0.00024 2.06363 R20 2.06657 0.00036 0.00109 0.00095 0.00204 2.06860 R21 2.06490 -0.00025 0.00045 -0.00022 0.00023 2.06514 R22 2.05752 -0.00003 0.00007 0.00041 0.00048 2.05800 R23 2.06404 0.00037 -0.00033 0.00035 0.00002 2.06406 R24 2.06324 -0.00018 0.00028 0.00051 0.00078 2.06402 R25 2.05855 0.00032 0.00015 0.00074 0.00089 2.05944 A1 2.03685 -0.00379 0.00175 -0.00378 -0.00204 2.03481 A2 1.99306 0.00665 0.00146 0.00466 0.00612 1.99918 A3 2.25324 -0.00286 -0.00324 -0.00094 -0.00419 2.24905 A4 1.92028 0.00506 0.00574 0.01008 0.01578 1.93606 A5 1.93903 -0.00127 0.00343 -0.00381 -0.00043 1.93860 A6 1.90765 -0.00245 -0.00412 -0.00349 -0.00756 1.90009 A7 1.94019 -0.00249 0.00011 -0.00560 -0.00563 1.93456 A8 1.90412 -0.00028 -0.00336 0.00025 -0.00308 1.90104 A9 1.85091 0.00123 -0.00223 0.00224 -0.00001 1.85091 A10 1.87301 -0.00026 0.00088 -0.00299 -0.00208 1.87093 A11 1.91204 0.00062 -0.00370 0.01126 0.00757 1.91961 A12 1.94162 -0.00016 0.00039 0.00185 0.00223 1.94385 A13 1.89646 -0.00089 -0.00145 -0.00600 -0.00744 1.88902 A14 1.91224 0.00077 0.00135 0.00112 0.00245 1.91470 A15 1.92717 -0.00010 0.00243 -0.00536 -0.00296 1.92422 A16 1.86238 0.00134 0.00402 0.00651 0.01050 1.87288 A17 2.01516 0.00089 -0.00127 0.00153 0.00036 2.01551 A18 1.84395 -0.00095 0.00260 0.00677 0.00931 1.85327 A19 1.88570 -0.00137 -0.00565 -0.01050 -0.01618 1.86952 A20 1.94010 -0.00028 0.00107 -0.00247 -0.00158 1.93852 A21 1.91645 0.00040 -0.00031 -0.00145 -0.00184 1.91461 A22 2.04110 -0.00209 -0.00044 0.00284 0.00241 2.04350 A23 1.84201 -0.00035 -0.01135 0.00919 -0.00218 1.83982 A24 1.86231 0.00119 0.00399 -0.01033 -0.00635 1.85596 A25 1.79386 0.00242 0.00041 0.00796 0.00838 1.80225 A26 1.92029 0.00022 -0.00197 -0.00375 -0.00572 1.91457 A27 2.00856 -0.00163 0.00946 -0.00491 0.00453 2.01309 A28 1.86353 0.00134 0.00045 0.00236 0.00281 1.86634 A29 1.89030 0.00080 -0.00117 0.00043 -0.00074 1.88956 A30 1.89129 0.00025 -0.00178 -0.00011 -0.00190 1.88939 A31 1.90500 0.00006 -0.00057 -0.00154 -0.00211 1.90289 A32 1.91861 -0.00041 0.00186 0.00181 0.00367 1.92228 A33 1.92462 -0.00040 0.00099 -0.00005 0.00094 1.92556 A34 1.93314 -0.00027 0.00056 -0.00055 0.00001 1.93315 A35 1.88416 -0.00080 -0.00137 -0.00262 -0.00400 1.88015 A36 1.90133 -0.00147 -0.00082 -0.00843 -0.00928 1.89205 A37 1.90150 -0.00005 -0.00192 -0.00394 -0.00591 1.89559 A38 1.94241 0.00128 0.00508 0.01261 0.01769 1.96009 A39 1.92122 0.00030 -0.00045 0.00007 -0.00042 1.92079 A40 1.91251 0.00066 -0.00063 0.00182 0.00112 1.91363 A41 1.89958 0.00093 -0.00043 0.00141 0.00098 1.90056 A42 1.89099 0.00023 0.00005 0.00120 0.00125 1.89224 A43 1.88247 0.00008 0.00051 0.00172 0.00222 1.88469 A44 1.92213 -0.00040 0.00045 -0.00099 -0.00053 1.92160 A45 1.95753 -0.00062 -0.00067 -0.00669 -0.00736 1.95016 A46 1.90957 -0.00018 0.00011 0.00362 0.00372 1.91330 D1 -2.64969 -0.00106 0.01254 -0.00505 0.00756 -2.64213 D2 1.47734 -0.00056 0.00628 -0.00236 0.00385 1.48119 D3 -0.55922 0.00017 0.00943 -0.00074 0.00868 -0.55054 D4 0.48347 -0.00071 0.00993 -0.01071 -0.00072 0.48275 D5 -1.67269 -0.00021 0.00366 -0.00803 -0.00442 -1.67711 D6 2.57394 0.00052 0.00681 -0.00640 0.00041 2.57435 D7 -1.30319 -0.00034 0.00396 0.03566 0.03959 -1.26360 D8 2.88438 -0.00012 0.00902 0.04334 0.05235 2.93672 D9 0.76311 -0.00048 0.00828 0.03929 0.04761 0.81072 D10 0.85229 -0.00012 0.01229 0.03403 0.04628 0.89857 D11 -1.24333 0.00010 0.01735 0.04171 0.05904 -1.18429 D12 2.91859 -0.00026 0.01661 0.03765 0.05430 2.97290 D13 2.88738 -0.00024 0.00755 0.03365 0.04118 2.92856 D14 0.79176 -0.00001 0.01261 0.04133 0.05394 0.84570 D15 -1.32951 -0.00038 0.01187 0.03728 0.04920 -1.28030 D16 -2.85108 -0.00096 -0.00188 -0.02093 -0.02280 -2.87388 D17 -0.86994 0.00071 -0.00922 -0.00337 -0.01261 -0.88255 D18 1.27464 -0.00076 -0.00221 -0.00960 -0.01180 1.26284 D19 -0.79513 -0.00183 -0.00507 -0.02369 -0.02877 -0.82389 D20 1.18602 -0.00016 -0.01241 -0.00613 -0.01858 1.16744 D21 -2.95259 -0.00163 -0.00540 -0.01236 -0.01777 -2.97036 D22 1.34054 -0.00164 -0.00431 -0.02150 -0.02578 1.31476 D23 -2.96150 0.00003 -0.01165 -0.00395 -0.01559 -2.97709 D24 -0.81692 -0.00144 -0.00463 -0.01017 -0.01479 -0.83170 D25 -0.99859 0.00010 -0.00747 0.04954 0.04207 -0.95652 D26 1.08211 0.00020 -0.00692 0.05188 0.04496 1.12708 D27 -3.09438 0.00007 -0.00765 0.05024 0.04260 -3.05178 D28 -3.06466 -0.00001 -0.00282 0.04108 0.03824 -3.02642 D29 -0.98396 0.00009 -0.00227 0.04342 0.04114 -0.94282 D30 1.12274 -0.00005 -0.00300 0.04178 0.03877 1.16151 D31 1.11162 0.00018 -0.00571 0.05063 0.04492 1.15654 D32 -3.09087 0.00029 -0.00515 0.05297 0.04782 -3.04305 D33 -0.98417 0.00015 -0.00588 0.05133 0.04545 -0.93872 D34 -0.74033 0.00039 -0.00564 0.04276 0.03712 -0.70322 D35 -2.85182 0.00017 -0.01047 0.03401 0.02357 -2.82825 D36 1.34576 0.00027 -0.00808 0.03909 0.03101 1.37677 D37 1.30092 -0.00008 -0.00745 0.04205 0.03457 1.33549 D38 -0.81057 -0.00030 -0.01228 0.03331 0.02103 -0.78954 D39 -2.89618 -0.00021 -0.00989 0.03838 0.02847 -2.86771 D40 -2.88459 0.00024 -0.00523 0.03641 0.03118 -2.85342 D41 1.28710 0.00003 -0.01007 0.02767 0.01763 1.30473 D42 -0.79851 0.00012 -0.00767 0.03274 0.02507 -0.77344 D43 -3.06005 -0.00004 0.00756 -0.06533 -0.05775 -3.11780 D44 1.13309 -0.00023 0.00723 -0.06566 -0.05841 1.07468 D45 -0.93231 -0.00019 0.00680 -0.07156 -0.06475 -0.99706 D46 1.15502 -0.00010 0.00537 -0.06348 -0.05811 1.09691 D47 -0.93503 -0.00029 0.00505 -0.06382 -0.05877 -0.99380 D48 -3.00043 -0.00025 0.00461 -0.06972 -0.06511 -3.06554 D49 -0.93315 0.00057 0.00481 -0.05346 -0.04865 -0.98180 D50 -3.02320 0.00038 0.00448 -0.05379 -0.04931 -3.07251 D51 1.19459 0.00042 0.00405 -0.05969 -0.05565 1.13894 D52 2.79047 -0.00182 -0.05103 -0.05777 -0.10876 2.68170 D53 0.78240 -0.00198 -0.03723 -0.07571 -0.11291 0.66948 D54 -1.36518 -0.00159 -0.04759 -0.07265 -0.12022 -1.48539 D55 -1.31565 -0.00075 -0.05339 -0.05820 -0.11163 -1.42728 D56 2.95946 -0.00091 -0.03959 -0.07613 -0.11578 2.84368 D57 0.81189 -0.00052 -0.04995 -0.07308 -0.12309 0.68880 D58 0.78821 -0.00130 -0.05683 -0.06822 -0.12503 0.66319 D59 -1.21986 -0.00146 -0.04304 -0.08616 -0.12917 -1.34903 D60 2.91575 -0.00107 -0.05340 -0.08310 -0.13648 2.77927 D61 -1.22591 0.00224 -0.02069 0.12926 0.10857 -1.11734 D62 2.97445 0.00096 -0.02090 0.12760 0.10670 3.08114 D63 0.85586 0.00191 -0.01846 0.13801 0.11956 0.97541 Item Value Threshold Converged? Maximum Force 0.008350 0.002500 NO RMS Force 0.001477 0.001667 YES Maximum Displacement 0.333199 0.010000 NO RMS Displacement 0.087101 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568511 0.000000 3 N 4.209933 3.838954 0.000000 4 O 1.234058 2.390748 5.439225 0.000000 5 O 1.286087 2.406275 3.505924 2.273441 0.000000 6 C 2.557771 1.536368 2.600913 3.631004 2.735801 7 C 3.073868 2.458413 1.533224 4.288856 2.726053 8 O 3.866471 2.518239 3.190772 4.807372 4.174912 9 C 4.898299 4.786149 1.502589 6.098209 3.979003 10 C 4.146267 4.141531 1.511857 5.279843 3.294960 11 C 5.389518 4.676727 1.500960 6.600759 4.875200 12 H 2.216209 1.100181 4.161120 2.898488 2.986482 13 H 2.185068 1.096398 4.705741 2.543629 3.245084 14 H 2.625597 2.118471 2.739146 3.627365 2.633036 15 H 2.468848 2.404753 2.108207 3.669080 1.886876 16 H 3.795251 2.904909 2.119433 4.940563 3.622103 17 H 4.050920 2.709446 4.008556 4.812557 4.548532 18 H 5.224696 4.927174 2.115750 6.408681 4.465295 19 H 4.453351 4.680613 2.114990 5.579502 3.381259 20 H 5.852737 5.765818 2.126080 7.047846 4.864972 21 H 3.359838 3.723524 2.119358 4.427851 2.367959 22 H 5.120082 5.216349 2.126817 6.227162 4.140466 23 H 4.336582 4.132091 2.126632 5.401211 3.739412 24 H 6.213865 5.647153 2.123127 7.424910 5.556732 25 H 5.790434 4.937352 2.117015 6.997676 5.359596 26 H 5.279097 4.392047 2.109661 6.426885 4.971603 6 7 8 9 10 6 C 0.000000 7 C 1.515808 0.000000 8 O 1.440944 2.378994 0.000000 9 C 3.838532 2.443515 4.527141 0.000000 10 C 2.956826 2.494194 3.757316 2.442339 0.000000 11 C 3.239558 2.506214 3.148606 2.455904 2.471720 12 H 2.184858 2.637577 2.869091 4.900707 4.783343 13 H 2.157539 3.404852 2.699513 5.785250 4.881538 14 H 1.091926 2.163331 2.080707 4.061957 2.497683 15 H 2.064063 1.095754 3.262452 2.529237 2.727187 16 H 2.147796 1.094216 2.469261 2.733452 3.408883 17 H 1.956908 3.216587 0.969309 5.401582 4.321557 18 H 4.096344 2.598030 4.617755 1.091270 3.385796 19 H 4.004243 2.682079 4.975254 1.090409 2.599296 20 H 4.689641 3.401168 5.256428 1.092024 2.717429 21 H 2.897302 2.546424 4.031923 2.791145 1.094657 22 H 4.035314 3.415108 4.742247 2.538308 1.092823 23 H 2.818996 2.872037 3.359728 3.371168 1.089045 24 H 4.191513 3.446922 4.142063 2.703772 2.665663 25 H 3.643810 2.736244 3.382180 2.647757 3.410597 26 H 2.877591 2.692284 2.451434 3.390334 2.725536 11 12 13 14 15 11 C 0.000000 12 H 4.935639 0.000000 13 H 5.368471 1.754836 0.000000 14 H 3.440414 3.043877 2.525043 0.000000 15 H 3.406845 2.562878 3.478322 2.522294 0.000000 16 H 2.604197 2.689952 3.784543 3.041049 1.850500 17 H 3.953543 3.208413 2.495481 2.284973 3.980789 18 H 2.723490 4.801210 5.941038 4.573918 2.758445 19 H 3.391895 4.827602 5.726543 4.140081 2.300204 20 H 2.632581 5.946504 6.723208 4.772486 3.567951 21 H 3.387795 4.424679 4.501969 2.365431 2.352966 22 H 2.817391 5.819166 5.971919 3.570172 3.588564 23 H 2.574388 4.902923 4.659734 2.137566 3.326567 24 H 1.092256 5.969244 6.337030 4.202215 4.213365 25 H 1.092233 4.957100 5.658402 4.117515 3.653399 26 H 1.089807 4.764588 4.889483 3.002146 3.704287 16 17 18 19 20 16 H 0.000000 17 H 3.402250 0.000000 18 H 2.438563 5.559720 0.000000 19 H 3.174206 5.788277 1.788638 0.000000 20 H 3.678333 6.104969 1.792008 1.796020 0.000000 21 H 3.598004 4.524661 3.710694 2.513619 3.273801 22 H 4.218237 5.319083 3.586305 2.718729 2.365140 23 H 3.749702 3.742724 4.205861 3.649595 3.604034 24 H 3.627466 4.868851 3.131830 3.659055 2.417903 25 H 2.378858 4.271788 2.456473 3.665978 2.903705 26 H 2.849559 3.113155 3.674299 4.202472 3.651969 21 22 23 24 25 21 H 0.000000 22 H 1.816753 0.000000 23 H 1.789370 1.783374 0.000000 24 H 3.710272 2.576481 2.791074 0.000000 25 H 4.207173 3.753358 3.613984 1.790517 0.000000 26 H 3.602236 3.268924 2.387269 1.806198 1.783305 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449064 -0.554011 -0.022933 2 6 0 1.872037 0.854698 -0.400828 3 7 0 -1.755579 -0.343030 -0.022120 4 8 0 3.674495 -0.634420 0.098525 5 8 0 1.560491 -1.469906 0.137049 6 6 0 0.447390 1.029195 0.147220 7 6 0 -0.467162 0.154898 -0.687570 8 8 0 -0.078899 2.369377 0.090213 9 6 0 -2.289047 -1.463230 -0.869666 10 6 0 -1.447908 -0.894393 1.351579 11 6 0 -2.779324 0.750374 0.074287 12 1 0 1.894724 1.012433 -1.489406 13 1 0 2.516527 1.629344 0.031195 14 1 0 0.476493 0.689005 1.184393 15 1 0 0.135505 -0.743125 -0.863703 16 1 0 -0.774801 0.696363 -1.587283 17 1 0 0.475053 2.915076 0.668926 18 1 0 -2.399909 -1.096164 -1.891352 19 1 0 -1.571979 -2.284210 -0.841445 20 1 0 -3.256052 -1.780088 -0.473409 21 1 0 -0.511902 -1.457782 1.282592 22 1 0 -2.286213 -1.519999 1.668005 23 1 0 -1.331926 -0.060760 2.042681 24 1 0 -3.668165 0.359582 0.574554 25 1 0 -3.031062 1.077539 -0.936932 26 1 0 -2.336227 1.578402 0.627202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7254451 0.6976499 0.5654007 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.2574008285 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.127846462 A.U. after 13 cycles Convg = 0.6066D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007031066 RMS 0.001346779 Step number 29 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00242 0.00274 0.00331 0.00387 0.00584 Eigenvalues --- 0.00702 0.01074 0.01563 0.04052 0.04562 Eigenvalues --- 0.04686 0.05008 0.05079 0.05383 0.05657 Eigenvalues --- 0.05762 0.05838 0.05897 0.05946 0.06020 Eigenvalues --- 0.06116 0.06213 0.06310 0.07430 0.07964 Eigenvalues --- 0.09160 0.10065 0.12783 0.14337 0.15025 Eigenvalues --- 0.15642 0.15839 0.15956 0.16012 0.16040 Eigenvalues --- 0.16126 0.16192 0.16466 0.16610 0.17507 Eigenvalues --- 0.19192 0.19902 0.23216 0.24040 0.26078 Eigenvalues --- 0.26800 0.29727 0.31383 0.31671 0.32700 Eigenvalues --- 0.33659 0.34118 0.34228 0.34265 0.34368 Eigenvalues --- 0.34384 0.34399 0.34409 0.34460 0.34511 Eigenvalues --- 0.34640 0.34741 0.34999 0.35279 0.35476 Eigenvalues --- 0.39691 0.46951 0.51856 0.62269 0.85947 Eigenvalues --- 0.98305 1.020181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.94359 -0.57483 0.58081 -0.53394 -0.41562 Cosine: 0.938 > 0.670 Length: 0.843 GDIIS step was calculated using 5 of the last 19 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.14226344 RMS(Int)= 0.00537080 Iteration 2 RMS(Cart)= 0.00933415 RMS(Int)= 0.00010019 Iteration 3 RMS(Cart)= 0.00005425 RMS(Int)= 0.00009106 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96406 0.00703 -0.00356 0.00877 0.00522 2.96927 R2 2.33203 -0.00070 -0.00374 -0.00121 -0.00495 2.32708 R3 2.43035 -0.00405 0.00766 -0.00422 0.00343 2.43378 R4 2.90331 -0.00200 0.00433 -0.00931 -0.00498 2.89833 R5 2.07904 -0.00045 -0.00014 -0.00118 -0.00132 2.07772 R6 2.07189 0.00009 0.00163 0.00213 0.00377 2.07566 R7 2.89737 -0.00079 0.00749 0.00277 0.01025 2.90763 R8 2.83948 0.00010 -0.00303 -0.00220 -0.00523 2.83425 R9 2.85700 -0.00025 0.00730 -0.00032 0.00698 2.86397 R10 2.83640 -0.00017 -0.00275 -0.00020 -0.00295 2.83346 R11 2.86446 0.00283 0.00605 0.00309 0.00914 2.87360 R12 2.72299 0.00097 -0.00286 -0.00420 -0.00705 2.71593 R13 2.06344 0.00201 -0.00359 0.00745 0.00386 2.06730 R14 2.07067 0.00118 -0.00289 0.00121 -0.00168 2.06900 R15 2.06777 -0.00030 -0.00103 -0.00163 -0.00267 2.06510 R16 1.83173 0.00096 -0.00042 0.00164 0.00122 1.83295 R17 2.06220 0.00002 0.00014 -0.00030 -0.00016 2.06204 R18 2.06057 0.00014 -0.00023 0.00006 -0.00017 2.06040 R19 2.06363 0.00007 0.00010 0.00051 0.00061 2.06423 R20 2.06860 0.00061 0.00294 0.00109 0.00403 2.07263 R21 2.06514 -0.00047 0.00073 -0.00061 0.00012 2.06526 R22 2.05800 -0.00008 0.00048 0.00091 0.00139 2.05939 R23 2.06406 0.00032 -0.00039 0.00012 -0.00027 2.06380 R24 2.06402 -0.00059 0.00097 -0.00037 0.00060 2.06462 R25 2.05944 -0.00017 0.00090 -0.00104 -0.00014 2.05930 A1 2.03481 -0.00283 0.00032 -0.00341 -0.00311 2.03170 A2 1.99918 0.00436 0.00671 0.00031 0.00700 2.00618 A3 2.24905 -0.00151 -0.00715 0.00315 -0.00402 2.24503 A4 1.93606 0.00178 0.02007 -0.00400 0.01601 1.95207 A5 1.93860 -0.00024 0.00350 -0.00989 -0.00648 1.93212 A6 1.90009 -0.00153 -0.01123 0.00039 -0.01086 1.88922 A7 1.93456 -0.00154 -0.00432 -0.00481 -0.00932 1.92524 A8 1.90104 0.00075 -0.00650 0.01397 0.00755 1.90859 A9 1.85091 0.00072 -0.00279 0.00542 0.00257 1.85348 A10 1.87093 -0.00001 -0.00061 -0.00072 -0.00131 1.86961 A11 1.91961 -0.00038 0.00192 -0.00080 0.00110 1.92072 A12 1.94385 -0.00032 0.00220 -0.00101 0.00116 1.94501 A13 1.88902 -0.00033 -0.00777 0.00153 -0.00621 1.88281 A14 1.91470 0.00043 0.00356 0.00063 0.00419 1.91888 A15 1.92422 0.00059 0.00041 0.00041 0.00081 1.92502 A16 1.87288 0.00083 0.01390 0.00751 0.02138 1.89426 A17 2.01551 0.00074 -0.00116 0.00354 0.00267 2.01819 A18 1.85327 -0.00105 0.01059 -0.00338 0.00717 1.86044 A19 1.86952 -0.00058 -0.02025 -0.00152 -0.02190 1.84762 A20 1.93852 0.00003 -0.00039 -0.00974 -0.01061 1.92791 A21 1.91461 0.00004 -0.00169 0.00300 0.00098 1.91559 A22 2.04350 -0.00542 0.00138 -0.01618 -0.01475 2.02876 A23 1.83982 -0.00143 -0.01559 0.00229 -0.01314 1.82668 A24 1.85596 0.00274 -0.00042 -0.00096 -0.00142 1.85454 A25 1.80225 0.00468 0.00747 0.01816 0.02561 1.82785 A26 1.91457 0.00086 -0.00677 0.01030 0.00340 1.91796 A27 2.01309 -0.00194 0.01491 -0.01544 -0.00079 2.01230 A28 1.86634 0.00082 0.00279 -0.00541 -0.00262 1.86372 A29 1.88956 0.00130 -0.00198 0.00288 0.00090 1.89046 A30 1.88939 0.00023 -0.00366 -0.00034 -0.00401 1.88538 A31 1.90289 0.00046 -0.00237 0.00218 -0.00020 1.90270 A32 1.92228 -0.00077 0.00522 -0.00233 0.00289 1.92517 A33 1.92556 -0.00073 0.00193 -0.00104 0.00089 1.92644 A34 1.93315 -0.00042 0.00063 -0.00119 -0.00057 1.93258 A35 1.88015 -0.00089 -0.00483 -0.00405 -0.00896 1.87119 A36 1.89205 -0.00016 -0.00861 -0.00182 -0.01051 1.88153 A37 1.89559 0.00089 -0.00723 -0.00230 -0.00969 1.88590 A38 1.96009 0.00041 0.02043 0.00310 0.02354 1.98363 A39 1.92079 -0.00004 -0.00079 0.00021 -0.00075 1.92004 A40 1.91363 -0.00020 0.00025 0.00448 0.00455 1.91818 A41 1.90056 0.00048 0.00022 0.00040 0.00062 1.90118 A42 1.89224 0.00057 0.00110 0.00307 0.00414 1.89638 A43 1.88469 0.00068 0.00248 0.00571 0.00816 1.89285 A44 1.92160 -0.00023 0.00006 0.00015 0.00021 1.92181 A45 1.95016 -0.00048 -0.00687 -0.00858 -0.01544 1.93472 A46 1.91330 -0.00096 0.00327 -0.00031 0.00290 1.91619 D1 -2.64213 -0.00157 0.02116 -0.02047 0.00082 -2.64132 D2 1.48119 -0.00070 0.01040 -0.00430 0.00604 1.48723 D3 -0.55054 -0.00052 0.01850 -0.00545 0.01299 -0.53755 D4 0.48275 -0.00026 0.01145 -0.01740 -0.00582 0.47693 D5 -1.67711 0.00061 0.00069 -0.00122 -0.00059 -1.67770 D6 2.57435 0.00079 0.00879 -0.00237 0.00635 2.58070 D7 -1.26360 -0.00018 0.03459 0.01042 0.04495 -1.21865 D8 2.93672 -0.00051 0.05100 0.00472 0.05570 2.99243 D9 0.81072 -0.00026 0.04606 0.00114 0.04735 0.85808 D10 0.89857 -0.00031 0.05002 -0.00863 0.04129 0.93986 D11 -1.18429 -0.00064 0.06643 -0.01433 0.05204 -1.13225 D12 2.97290 -0.00040 0.06150 -0.01791 0.04369 3.01659 D13 2.92856 0.00014 0.04013 0.00350 0.04353 2.97209 D14 0.84570 -0.00020 0.05654 -0.00220 0.05428 0.89998 D15 -1.28030 0.00005 0.05160 -0.00578 0.04593 -1.23437 D16 -2.87388 -0.00127 -0.01991 0.00586 -0.01404 -2.88792 D17 -0.88255 0.00068 -0.02039 0.02140 0.00101 -0.88154 D18 1.26284 -0.00091 -0.01160 0.00413 -0.00746 1.25538 D19 -0.82389 -0.00188 -0.02844 0.00685 -0.02160 -0.84549 D20 1.16744 0.00008 -0.02891 0.02239 -0.00655 1.16089 D21 -2.97036 -0.00151 -0.02013 0.00512 -0.01501 -2.98537 D22 1.31476 -0.00161 -0.02515 0.00613 -0.01901 1.29576 D23 -2.97709 0.00035 -0.02563 0.02167 -0.00396 -2.98105 D24 -0.83170 -0.00124 -0.01684 0.00440 -0.01242 -0.84413 D25 -0.95652 -0.00018 0.02428 -0.03805 -0.01376 -0.97027 D26 1.12708 -0.00023 0.02734 -0.03940 -0.01206 1.11502 D27 -3.05178 -0.00033 0.02450 -0.03976 -0.01524 -3.06702 D28 -3.02642 0.00046 0.02648 -0.03753 -0.01106 -3.03748 D29 -0.94282 0.00041 0.02954 -0.03889 -0.00937 -0.95219 D30 1.16151 0.00031 0.02670 -0.03924 -0.01255 1.14896 D31 1.15654 -0.00032 0.02861 -0.03934 -0.01073 1.14581 D32 -3.04305 -0.00037 0.03166 -0.04069 -0.00903 -3.05208 D33 -0.93872 -0.00047 0.02883 -0.04105 -0.01221 -0.95094 D34 -0.70322 0.00014 0.02156 0.01313 0.03465 -0.66856 D35 -2.82825 0.00026 0.00481 0.01284 0.01772 -2.81053 D36 1.37677 0.00008 0.01375 0.00981 0.02357 1.40033 D37 1.33549 -0.00027 0.01749 0.01271 0.03013 1.36563 D38 -0.78954 -0.00015 0.00074 0.01242 0.01320 -0.77634 D39 -2.86771 -0.00033 0.00967 0.00939 0.01905 -2.84866 D40 -2.85342 0.00040 0.01727 0.01467 0.03189 -2.82153 D41 1.30473 0.00052 0.00051 0.01438 0.01495 1.31968 D42 -0.77344 0.00035 0.00945 0.01135 0.02080 -0.75264 D43 -3.11780 0.00051 -0.03816 0.03749 -0.00065 -3.11845 D44 1.07468 0.00017 -0.03901 0.03529 -0.00369 1.07098 D45 -0.99706 0.00062 -0.04486 0.03077 -0.01410 -1.01116 D46 1.09691 0.00045 -0.04104 0.03860 -0.00243 1.09447 D47 -0.99380 0.00011 -0.04188 0.03639 -0.00548 -0.99928 D48 -3.06554 0.00055 -0.04773 0.03188 -0.01588 -3.08142 D49 -0.98180 0.00022 -0.03395 0.03607 0.00212 -0.97968 D50 -3.07251 -0.00012 -0.03480 0.03386 -0.00092 -3.07343 D51 1.13894 0.00032 -0.04065 0.02935 -0.01133 1.12761 D52 2.68170 -0.00213 -0.14855 -0.04018 -0.18872 2.49298 D53 0.66948 -0.00082 -0.13523 -0.04716 -0.18222 0.48727 D54 -1.48539 -0.00172 -0.15366 -0.04487 -0.19852 -1.68392 D55 -1.42728 -0.00109 -0.15348 -0.03240 -0.18613 -1.61341 D56 2.84368 0.00022 -0.14015 -0.03938 -0.17962 2.66406 D57 0.68880 -0.00067 -0.15858 -0.03709 -0.19593 0.49288 D58 0.66319 -0.00138 -0.16874 -0.03530 -0.20395 0.45923 D59 -1.34903 -0.00006 -0.15541 -0.04228 -0.19745 -1.54648 D60 2.77927 -0.00096 -0.17385 -0.03999 -0.21375 2.56552 D61 -1.11734 0.00193 0.06312 0.14196 0.20508 -0.91225 D62 3.08114 0.00082 0.06083 0.13131 0.19212 -3.00993 D63 0.97541 0.00111 0.07478 0.14225 0.21706 1.19248 Item Value Threshold Converged? Maximum Force 0.007031 0.002500 NO RMS Force 0.001347 0.001667 YES Maximum Displacement 0.546627 0.010000 NO RMS Displacement 0.143597 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571271 0.000000 3 N 4.088411 3.800744 0.000000 4 O 1.231440 2.388822 5.308962 0.000000 5 O 1.287903 2.415482 3.346004 2.270547 0.000000 6 C 2.571900 1.533730 2.597826 3.637695 2.765233 7 C 3.086146 2.479377 1.538650 4.300266 2.735756 8 O 3.879707 2.514980 3.271977 4.818393 4.198295 9 C 4.811269 4.764483 1.499820 6.003127 3.857563 10 C 3.868791 4.004737 1.515550 4.970254 2.973162 11 C 5.286980 4.677173 1.499400 6.489887 4.718558 12 H 2.213412 1.099480 4.174895 2.893641 2.990553 13 H 2.180828 1.098392 4.677357 2.528572 3.249352 14 H 2.671245 2.123089 2.663239 3.660578 2.705886 15 H 2.502740 2.396404 2.102125 3.694928 1.970859 16 H 3.910742 3.028564 2.122054 5.069794 3.704595 17 H 4.032337 2.621263 4.126136 4.777990 4.579275 18 H 5.242557 4.977453 2.113937 6.434079 4.449008 19 H 4.342256 4.617254 2.109558 5.455222 3.260055 20 H 5.710787 5.724216 2.123756 6.886833 4.674542 21 H 3.015285 3.516167 2.117439 4.055469 1.983500 22 H 4.821754 5.077042 2.122305 5.881360 3.790491 23 H 4.056091 3.998233 2.123259 5.079983 3.431882 24 H 6.058779 5.619119 2.122113 7.249528 5.342392 25 H 5.772965 4.999144 2.118924 6.986207 5.282717 26 H 5.177235 4.399616 2.114249 6.313561 4.820001 6 7 8 9 10 6 C 0.000000 7 C 1.520644 0.000000 8 O 1.437211 2.360619 0.000000 9 C 3.838683 2.444509 4.559796 0.000000 10 C 2.960865 2.502636 3.909722 2.437597 0.000000 11 C 3.222815 2.510434 3.260995 2.455973 2.474173 12 H 2.175251 2.672379 2.836255 4.919152 4.685539 13 H 2.162265 3.430413 2.726057 5.769967 4.755742 14 H 1.093969 2.161519 2.079710 4.031551 2.459070 15 H 2.087497 1.094866 3.230599 2.518081 2.720416 16 H 2.153455 1.092805 2.384634 2.729195 3.415791 17 H 1.952293 3.200688 0.969954 5.462324 4.545385 18 H 4.102791 2.604616 4.604185 1.091184 3.384134 19 H 4.001955 2.672057 4.986135 1.090319 2.592705 20 H 4.686382 3.404071 5.326122 1.092345 2.704469 21 H 2.879964 2.532905 4.120677 2.796075 1.096790 22 H 4.037460 3.415802 4.902812 2.517425 1.092889 23 H 2.827079 2.884911 3.568807 3.360975 1.089782 24 H 4.175857 3.451693 4.279926 2.704412 2.666929 25 H 3.627806 2.741531 3.421908 2.655591 3.415642 26 H 2.867208 2.709289 2.630957 3.393535 2.728703 11 12 13 14 15 11 C 0.000000 12 H 5.031277 0.000000 13 H 5.377348 1.757567 0.000000 14 H 3.265759 3.044761 2.518076 0.000000 15 H 3.402362 2.504049 3.478766 2.622513 0.000000 16 H 2.612997 2.873385 3.904690 3.008001 1.848097 17 H 4.110119 3.037525 2.420329 2.360486 3.944503 18 H 2.719894 4.905571 5.994376 4.542666 2.760181 19 H 3.389498 4.764796 5.670597 4.167042 2.276171 20 H 2.639237 5.961446 6.687730 4.711187 3.554198 21 H 3.382726 4.223261 4.308466 2.407298 2.330155 22 H 2.819430 5.720842 5.841647 3.526317 3.569823 23 H 2.560686 4.822469 4.532420 2.043502 3.331377 24 H 1.092115 6.039367 6.316138 4.027996 4.207229 25 H 1.092551 5.128100 5.727583 3.955815 3.654647 26 H 1.089733 4.873530 4.905850 2.787097 3.713263 16 17 18 19 20 16 H 0.000000 17 H 3.304994 0.000000 18 H 2.438464 5.555637 0.000000 19 H 3.156960 5.823149 1.790297 0.000000 20 H 3.680946 6.218215 1.792755 1.795857 0.000000 21 H 3.583803 4.671753 3.715931 2.519018 3.276100 22 H 4.215411 5.564552 3.565895 2.699139 2.333276 23 H 3.761131 4.050578 4.198152 3.642589 3.582763 24 H 3.634712 5.072441 3.125335 3.661039 2.424823 25 H 2.388744 4.334062 2.460048 3.669965 2.921730 26 H 2.876961 3.342081 3.678905 4.202507 3.655385 21 22 23 24 25 21 H 0.000000 22 H 1.832807 0.000000 23 H 1.791251 1.786887 0.000000 24 H 3.713041 2.580160 2.770698 0.000000 25 H 4.204903 3.754499 3.603372 1.790789 0.000000 26 H 3.592842 3.272802 2.374177 1.796514 1.785324 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.365812 -0.593911 -0.026356 2 6 0 1.872449 0.862555 -0.349144 3 7 0 -1.715080 -0.346466 -0.012158 4 8 0 3.577245 -0.737076 0.142097 5 8 0 1.432985 -1.478380 0.052659 6 6 0 0.437546 1.100067 0.137653 7 6 0 -0.508269 0.283651 -0.729098 8 8 0 -0.029392 2.456986 0.058184 9 6 0 -2.293168 -1.373229 -0.940076 10 6 0 -1.258424 -1.059795 1.244631 11 6 0 -2.752835 0.682906 0.321994 12 1 0 1.949077 1.069100 -1.426327 13 1 0 2.547580 1.572347 0.147706 14 1 0 0.398628 0.755804 1.175311 15 1 0 0.089698 -0.569090 -1.066740 16 1 0 -0.918253 0.910707 -1.524671 17 1 0 0.631819 3.007404 0.506123 18 1 0 -2.526282 -0.886009 -1.888210 19 1 0 -1.545292 -2.152525 -1.088986 20 1 0 -3.199367 -1.787502 -0.492416 21 1 0 -0.300662 -1.542052 1.014266 22 1 0 -2.044238 -1.761767 1.534697 23 1 0 -1.121332 -0.312726 2.026115 24 1 0 -3.577036 0.197092 0.848673 25 1 0 -3.112820 1.130685 -0.607292 26 1 0 -2.291338 1.448102 0.945704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591936 0.7315473 0.5782456 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 696.0026396150 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.129481543 A.U. after 13 cycles Convg = 0.5965D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006583320 RMS 0.001619943 Step number 30 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.48D-01 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00260 0.00277 0.00323 0.00385 0.00598 Eigenvalues --- 0.00748 0.01122 0.01792 0.04097 0.04507 Eigenvalues --- 0.04646 0.04949 0.05095 0.05337 0.05635 Eigenvalues --- 0.05749 0.05852 0.05958 0.05972 0.06062 Eigenvalues --- 0.06144 0.06194 0.06687 0.07502 0.08187 Eigenvalues --- 0.09260 0.10059 0.12830 0.14857 0.15047 Eigenvalues --- 0.15823 0.15917 0.15990 0.16019 0.16075 Eigenvalues --- 0.16185 0.16212 0.16463 0.16602 0.17659 Eigenvalues --- 0.19152 0.20666 0.23140 0.24041 0.26161 Eigenvalues --- 0.27076 0.29290 0.31417 0.31661 0.32933 Eigenvalues --- 0.33566 0.34106 0.34229 0.34290 0.34374 Eigenvalues --- 0.34384 0.34399 0.34409 0.34458 0.34563 Eigenvalues --- 0.34618 0.34722 0.35105 0.35307 0.36165 Eigenvalues --- 0.39533 0.45944 0.51630 0.62452 0.87049 Eigenvalues --- 0.98117 1.018961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.93448 0.29920 0.23592 -0.74812 0.34211 DIIS coeff's: -0.06360 Cosine: 0.843 > 0.620 Length: 1.176 GDIIS step was calculated using 6 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.04588429 RMS(Int)= 0.00092770 Iteration 2 RMS(Cart)= 0.00123379 RMS(Int)= 0.00008105 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00008104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96927 0.00474 0.00696 0.00682 0.01379 2.98306 R2 2.32708 0.00137 0.00058 0.00080 0.00137 2.32846 R3 2.43378 -0.00658 -0.00439 -0.00398 -0.00838 2.42541 R4 2.89833 0.00046 -0.00361 -0.00026 -0.00387 2.89446 R5 2.07772 0.00014 -0.00054 0.00089 0.00034 2.07806 R6 2.07566 -0.00101 0.00073 -0.00112 -0.00039 2.07527 R7 2.90763 -0.00005 0.00423 -0.00451 -0.00028 2.90734 R8 2.83425 0.00126 -0.00041 0.00104 0.00063 2.83488 R9 2.86397 0.00223 -0.00180 0.00064 -0.00115 2.86282 R10 2.83346 -0.00089 0.00108 -0.00138 -0.00030 2.83316 R11 2.87360 0.00519 0.00255 0.00122 0.00377 2.87737 R12 2.71593 0.00172 0.00206 -0.00213 -0.00007 2.71586 R13 2.06730 0.00110 0.00091 0.00355 0.00447 2.07177 R14 2.06900 -0.00171 0.00096 0.00096 0.00192 2.07091 R15 2.06510 0.00020 0.00003 -0.00078 -0.00075 2.06435 R16 1.83295 0.00071 0.00023 0.00131 0.00154 1.83449 R17 2.06204 0.00037 -0.00004 0.00018 0.00014 2.06218 R18 2.06040 0.00020 0.00017 0.00012 0.00029 2.06069 R19 2.06423 -0.00025 0.00013 -0.00015 -0.00002 2.06421 R20 2.07263 0.00156 -0.00058 0.00044 -0.00015 2.07249 R21 2.06526 -0.00044 -0.00015 -0.00076 -0.00092 2.06435 R22 2.05939 -0.00061 -0.00007 -0.00066 -0.00073 2.05866 R23 2.06380 0.00029 0.00025 0.00052 0.00078 2.06458 R24 2.06462 -0.00059 -0.00017 -0.00018 -0.00035 2.06427 R25 2.05930 0.00013 -0.00004 0.00060 0.00056 2.05985 A1 2.03170 -0.00201 -0.00674 -0.00545 -0.01224 2.01945 A2 2.00618 0.00281 0.00336 0.00676 0.01007 2.01625 A3 2.24503 -0.00071 0.00342 -0.00092 0.00244 2.24747 A4 1.95207 0.00626 0.01150 0.01499 0.02655 1.97861 A5 1.93212 -0.00252 -0.00193 -0.00725 -0.00927 1.92285 A6 1.88922 -0.00189 -0.00820 -0.00335 -0.01163 1.87759 A7 1.92524 -0.00176 -0.00217 -0.00284 -0.00500 1.92024 A8 1.90859 -0.00159 -0.00183 -0.00267 -0.00431 1.90428 A9 1.85348 0.00121 0.00200 0.00033 0.00215 1.85563 A10 1.86961 -0.00095 0.00010 -0.00677 -0.00671 1.86291 A11 1.92072 0.00330 0.00865 0.00498 0.01367 1.93438 A12 1.94501 -0.00225 -0.00239 -0.00452 -0.00690 1.93811 A13 1.88281 -0.00083 -0.00004 0.00344 0.00338 1.88619 A14 1.91888 0.00147 -0.00019 -0.00052 -0.00079 1.91809 A15 1.92502 -0.00068 -0.00586 0.00337 -0.00248 1.92255 A16 1.89426 0.00278 0.00847 -0.00064 0.00781 1.90207 A17 2.01819 -0.00299 -0.00309 -0.00566 -0.00861 2.00957 A18 1.86044 0.00031 0.00623 0.00202 0.00834 1.86878 A19 1.84762 0.00098 -0.00199 0.00652 0.00445 1.85207 A20 1.92791 -0.00069 -0.00524 -0.00105 -0.00675 1.92116 A21 1.91559 -0.00035 -0.00420 -0.00123 -0.00564 1.90995 A22 2.02876 -0.00052 0.00205 0.00073 0.00267 2.03142 A23 1.82668 -0.00135 0.01194 0.00223 0.01400 1.84068 A24 1.85454 -0.00027 -0.00495 -0.00455 -0.00948 1.84506 A25 1.82785 0.00374 0.00196 0.00735 0.00921 1.83707 A26 1.91796 -0.00030 0.00054 0.00143 0.00196 1.91993 A27 2.01230 -0.00144 -0.01149 -0.00748 -0.01882 1.99348 A28 1.86372 0.00138 0.00127 -0.00200 -0.00073 1.86299 A29 1.89046 0.00175 0.00125 0.00281 0.00405 1.89451 A30 1.88538 0.00036 0.00090 0.00056 0.00146 1.88684 A31 1.90270 0.00061 -0.00009 0.00149 0.00140 1.90410 A32 1.92517 -0.00092 -0.00069 -0.00287 -0.00357 1.92160 A33 1.92644 -0.00104 -0.00027 -0.00212 -0.00240 1.92405 A34 1.93258 -0.00066 -0.00102 0.00032 -0.00070 1.93188 A35 1.87119 0.00094 0.00248 0.00137 0.00384 1.87503 A36 1.88153 0.00012 -0.00317 0.00456 0.00134 1.88287 A37 1.88590 0.00225 -0.00371 0.01010 0.00633 1.89223 A38 1.98363 -0.00046 0.00068 -0.00578 -0.00509 1.97854 A39 1.92004 -0.00112 0.00022 -0.00355 -0.00336 1.91668 A40 1.91818 -0.00147 0.00331 -0.00542 -0.00221 1.91597 A41 1.90118 0.00006 0.00003 0.00068 0.00070 1.90189 A42 1.89638 0.00075 0.00030 0.00077 0.00107 1.89744 A43 1.89285 0.00014 -0.00070 -0.00107 -0.00178 1.89107 A44 1.92181 -0.00007 -0.00054 0.00123 0.00069 1.92250 A45 1.93472 0.00017 -0.00219 0.00139 -0.00080 1.93392 A46 1.91619 -0.00103 0.00316 -0.00302 0.00012 1.91632 D1 -2.64132 -0.00147 -0.01091 -0.00632 -0.01713 -2.65844 D2 1.48723 -0.00184 -0.01488 -0.00810 -0.02291 1.46433 D3 -0.53755 -0.00081 -0.01111 -0.00256 -0.01385 -0.55140 D4 0.47693 0.00221 -0.00895 0.00972 0.00087 0.47780 D5 -1.67770 0.00183 -0.01293 0.00793 -0.00491 -1.68261 D6 2.58070 0.00286 -0.00915 0.01348 0.00414 2.58484 D7 -1.21865 0.00068 0.01854 0.02671 0.04515 -1.17350 D8 2.99243 -0.00068 0.01686 0.02246 0.03933 3.03176 D9 0.85808 0.00150 0.01955 0.02623 0.04597 0.90404 D10 0.93986 0.00060 0.02266 0.02594 0.04848 0.98834 D11 -1.13225 -0.00076 0.02098 0.02170 0.04266 -1.08958 D12 3.01659 0.00142 0.02367 0.02547 0.04930 3.06589 D13 2.97209 0.00012 0.02273 0.02314 0.04570 3.01779 D14 0.89998 -0.00125 0.02106 0.01889 0.03989 0.93987 D15 -1.23437 0.00093 0.02374 0.02266 0.04652 -1.18785 D16 -2.88792 -0.00183 0.01492 -0.03441 -0.01947 -2.90739 D17 -0.88154 0.00161 0.02631 -0.02351 0.00284 -0.87871 D18 1.25538 -0.00088 0.01680 -0.03325 -0.01647 1.23891 D19 -0.84549 -0.00160 0.01951 -0.03151 -0.01200 -0.85749 D20 1.16089 0.00183 0.03089 -0.02061 0.01031 1.17120 D21 -2.98537 -0.00066 0.02139 -0.03035 -0.00900 -2.99437 D22 1.29576 -0.00171 0.01649 -0.02683 -0.01035 1.28541 D23 -2.98105 0.00173 0.02787 -0.01593 0.01196 -2.96909 D24 -0.84413 -0.00076 0.01836 -0.02566 -0.00735 -0.85147 D25 -0.97027 0.00180 0.01977 -0.01190 0.00785 -0.96242 D26 1.11502 0.00189 0.02016 -0.01344 0.00670 1.12171 D27 -3.06702 0.00166 0.01942 -0.01187 0.00753 -3.05949 D28 -3.03748 -0.00113 0.00954 -0.01594 -0.00639 -3.04387 D29 -0.95219 -0.00104 0.00993 -0.01748 -0.00754 -0.95973 D30 1.14896 -0.00126 0.00918 -0.01590 -0.00671 1.14225 D31 1.14581 -0.00066 0.01684 -0.02182 -0.00498 1.14084 D32 -3.05208 -0.00057 0.01722 -0.02336 -0.00613 -3.05821 D33 -0.95094 -0.00079 0.01648 -0.02178 -0.00530 -0.95623 D34 -0.66856 -0.00022 -0.04034 0.04857 0.00819 -0.66037 D35 -2.81053 -0.00028 -0.04080 0.05207 0.01128 -2.79925 D36 1.40033 0.00017 -0.04075 0.05049 0.00970 1.41003 D37 1.36563 -0.00003 -0.03551 0.04514 0.00961 1.37524 D38 -0.77634 -0.00009 -0.03597 0.04864 0.01270 -0.76365 D39 -2.84866 0.00035 -0.03592 0.04705 0.01111 -2.83755 D40 -2.82153 0.00085 -0.03934 0.04859 0.00927 -2.81226 D41 1.31968 0.00079 -0.03979 0.05210 0.01236 1.33204 D42 -0.75264 0.00123 -0.03974 0.05051 0.01077 -0.74186 D43 -3.11845 -0.00092 -0.00910 0.00751 -0.00160 -3.12006 D44 1.07098 -0.00132 -0.00864 0.00516 -0.00349 1.06750 D45 -1.01116 -0.00060 -0.01216 0.00895 -0.00322 -1.01439 D46 1.09447 0.00072 -0.00762 0.01911 0.01148 1.10596 D47 -0.99928 0.00032 -0.00717 0.01676 0.00960 -0.98968 D48 -3.08142 0.00104 -0.01069 0.02055 0.00987 -3.07156 D49 -0.97968 0.00125 -0.00378 0.01311 0.00934 -0.97034 D50 -3.07343 0.00085 -0.00332 0.01076 0.00745 -3.06598 D51 1.12761 0.00158 -0.00684 0.01456 0.00772 1.13533 D52 2.49298 0.00222 0.06108 -0.02630 0.03478 2.52777 D53 0.48727 0.00166 0.04425 -0.03432 0.00981 0.49707 D54 -1.68392 0.00126 0.05639 -0.03067 0.02569 -1.65823 D55 -1.61341 0.00082 0.06125 -0.02954 0.03166 -1.58175 D56 2.66406 0.00026 0.04442 -0.03756 0.00669 2.67075 D57 0.49288 -0.00014 0.05656 -0.03390 0.02257 0.51544 D58 0.45923 0.00061 0.05153 -0.02777 0.02397 0.48320 D59 -1.54648 0.00005 0.03470 -0.03579 -0.00101 -1.54749 D60 2.56552 -0.00035 0.04683 -0.03214 0.01487 2.58039 D61 -0.91225 0.00187 0.10575 -0.01425 0.09147 -0.82078 D62 -3.00993 -0.00053 0.09836 -0.01470 0.08367 -2.92626 D63 1.19248 -0.00009 0.10861 -0.01652 0.09210 1.28457 Item Value Threshold Converged? Maximum Force 0.006583 0.002500 NO RMS Force 0.001620 0.001667 YES Maximum Displacement 0.230533 0.010000 NO RMS Displacement 0.046158 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578566 0.000000 3 N 4.143409 3.817849 0.000000 4 O 1.232167 2.386935 5.366521 0.000000 5 O 1.283471 2.425917 3.440114 2.268514 0.000000 6 C 2.599192 1.531684 2.601540 3.657246 2.815767 7 C 3.097863 2.486274 1.538499 4.310179 2.759927 8 O 3.899242 2.506370 3.261234 4.826801 4.244009 9 C 4.854605 4.783314 1.500156 6.054585 3.922222 10 C 3.989076 4.058805 1.514939 5.101399 3.151666 11 C 5.332512 4.671016 1.499242 6.534693 4.814435 12 H 2.213209 1.099661 4.206632 2.875004 2.996280 13 H 2.178296 1.098188 4.680931 2.514954 3.250208 14 H 2.732829 2.129322 2.667825 3.718244 2.804444 15 H 2.509207 2.419903 2.113520 3.706008 1.959338 16 H 3.897137 3.024055 2.114409 5.050704 3.696763 17 H 4.034356 2.575786 4.137937 4.763317 4.619338 18 H 5.253175 4.979508 2.117258 6.447343 4.471038 19 H 4.391355 4.652035 2.111041 5.518005 3.312444 20 H 5.773792 5.748149 2.125062 6.961910 4.768971 21 H 3.149788 3.586722 2.119728 4.200882 2.181357 22 H 4.944655 5.130206 2.122410 6.023790 3.968228 23 H 4.193955 4.060950 2.127111 5.227978 3.626452 24 H 6.124898 5.622485 2.122796 7.320194 5.464910 25 H 5.790581 4.978847 2.119429 6.998682 5.342624 26 H 5.220445 4.382544 2.113023 6.353480 4.918944 6 7 8 9 10 6 C 0.000000 7 C 1.522639 0.000000 8 O 1.437174 2.366169 0.000000 9 C 3.839849 2.438591 4.547252 0.000000 10 C 2.987097 2.513914 3.911880 2.440371 0.000000 11 C 3.213503 2.504266 3.227413 2.455441 2.471407 12 H 2.169943 2.698224 2.803545 4.962289 4.754679 13 H 2.157146 3.436596 2.726773 5.778931 4.783155 14 H 1.096332 2.160165 2.077450 4.035885 2.484350 15 H 2.097029 1.095880 3.241876 2.522409 2.751534 16 H 2.156336 1.092409 2.400411 2.705857 3.418767 17 H 1.952339 3.199716 0.970768 5.461160 4.588484 18 H 4.096593 2.596973 4.589133 1.091259 3.388181 19 H 4.010946 2.669677 4.984989 1.090473 2.601366 20 H 4.691094 3.400024 5.310559 1.092335 2.705766 21 H 2.909976 2.549700 4.132414 2.807033 1.096713 22 H 4.061796 3.422386 4.902259 2.516981 1.092405 23 H 2.868034 2.906908 3.581733 3.364256 1.089396 24 H 4.170571 3.447999 4.244371 2.709936 2.660205 25 H 3.612277 2.733107 3.387067 2.651238 3.413559 26 H 2.852017 2.701577 2.587910 3.392403 2.727977 11 12 13 14 15 11 C 0.000000 12 H 5.020931 0.000000 13 H 5.360481 1.758963 0.000000 14 H 3.267459 3.049328 2.501985 0.000000 15 H 3.405563 2.565187 3.497639 2.629011 0.000000 16 H 2.598987 2.875051 3.915039 3.011427 1.837521 17 H 4.112185 2.935380 2.383631 2.392329 3.941802 18 H 2.720272 4.928082 5.995221 4.541894 2.755119 19 H 3.390168 4.836409 5.693713 4.174795 2.284178 20 H 2.642204 6.004719 6.698566 4.722390 3.561952 21 H 3.381204 4.322015 4.346717 2.422576 2.371961 22 H 2.823448 5.789450 5.869644 3.554685 3.594148 23 H 2.558920 4.888110 4.567214 2.089251 3.369747 24 H 1.092526 6.040570 6.303110 4.033345 4.216513 25 H 1.092366 5.099276 5.705065 3.953272 3.650051 26 H 1.090027 4.842994 4.876537 2.784967 3.713820 16 17 18 19 20 16 H 0.000000 17 H 3.298619 0.000000 18 H 2.410552 5.538319 0.000000 19 H 3.138505 5.828304 1.788258 0.000000 20 H 3.657749 6.225071 1.791313 1.795540 0.000000 21 H 3.595761 4.712408 3.729100 2.537731 3.284077 22 H 4.210513 5.609719 3.566178 2.701461 2.332728 23 H 3.778368 4.119937 4.204031 3.652105 3.582050 24 H 3.620487 5.079863 3.131946 3.667502 2.434746 25 H 2.369949 4.318077 2.456488 3.666252 2.919051 26 H 2.868322 3.348420 3.677280 4.202723 3.659741 21 22 23 24 25 21 H 0.000000 22 H 1.829284 0.000000 23 H 1.788763 1.784789 0.000000 24 H 3.709063 2.582650 2.756802 0.000000 25 H 4.206353 3.755283 3.604409 1.791408 0.000000 26 H 3.588295 3.282241 2.377213 1.796597 1.785491 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403322 -0.588645 -0.022033 2 6 0 1.871592 0.869629 -0.309384 3 7 0 -1.733228 -0.350841 -0.006577 4 8 0 3.620468 -0.691477 0.139879 5 8 0 1.506921 -1.506369 0.017297 6 6 0 0.426839 1.090685 0.148740 7 6 0 -0.500516 0.242206 -0.710634 8 8 0 -0.049586 2.441867 0.035627 9 6 0 -2.297981 -1.391396 -0.927862 10 6 0 -1.338495 -1.033064 1.287176 11 6 0 -2.761719 0.706894 0.260127 12 1 0 1.967302 1.104142 -1.379477 13 1 0 2.528264 1.572498 0.220498 14 1 0 0.368389 0.769745 1.195413 15 1 0 0.101587 -0.619378 -1.020630 16 1 0 -0.890897 0.837504 -1.539235 17 1 0 0.639209 3.013609 0.411211 18 1 0 -2.492125 -0.928548 -1.896845 19 1 0 -1.559737 -2.186955 -1.033749 20 1 0 -3.225779 -1.780069 -0.502045 21 1 0 -0.377985 -1.533582 1.114888 22 1 0 -2.141774 -1.720235 1.562651 23 1 0 -1.224962 -0.271036 2.057375 24 1 0 -3.610165 0.254505 0.778872 25 1 0 -3.085598 1.129304 -0.693779 26 1 0 -2.303795 1.484360 0.871691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6636471 0.7157310 0.5687494 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.1124021312 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.129918785 A.U. after 12 cycles Convg = 0.8912D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007687106 RMS 0.001448524 Step number 31 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.93D-01 RLast= 2.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00275 0.00280 0.00318 0.00390 0.00599 Eigenvalues --- 0.00767 0.01134 0.01950 0.04081 0.04403 Eigenvalues --- 0.04640 0.04931 0.05082 0.05288 0.05618 Eigenvalues --- 0.05755 0.05828 0.05930 0.05964 0.06051 Eigenvalues --- 0.06084 0.06167 0.06723 0.07365 0.08580 Eigenvalues --- 0.09350 0.10082 0.12925 0.15010 0.15362 Eigenvalues --- 0.15793 0.15847 0.16009 0.16019 0.16080 Eigenvalues --- 0.16176 0.16230 0.16516 0.16693 0.18110 Eigenvalues --- 0.18764 0.19401 0.22882 0.24066 0.26297 Eigenvalues --- 0.27359 0.28625 0.31414 0.31660 0.32885 Eigenvalues --- 0.33460 0.34125 0.34229 0.34322 0.34374 Eigenvalues --- 0.34385 0.34398 0.34415 0.34423 0.34490 Eigenvalues --- 0.34584 0.34692 0.35143 0.35305 0.36531 Eigenvalues --- 0.38150 0.44033 0.51520 0.62953 0.85247 Eigenvalues --- 0.97971 1.094881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.04291 0.24087 -0.45249 -0.00096 0.18191 DIIS coeff's: -0.03303 0.02080 Cosine: 0.980 > 0.560 Length: 1.406 GDIIS step was calculated using 7 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.06873295 RMS(Int)= 0.00120329 Iteration 2 RMS(Cart)= 0.00222379 RMS(Int)= 0.00003240 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00003238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003238 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.98306 0.00125 -0.00040 0.00491 0.00451 2.98757 R2 2.32846 0.00155 -0.00105 0.00117 0.00012 2.32858 R3 2.42541 -0.00294 0.00150 -0.00353 -0.00203 2.42338 R4 2.89446 -0.00349 -0.00064 0.00230 0.00166 2.89612 R5 2.07806 0.00004 -0.00011 0.00072 0.00061 2.07866 R6 2.07527 -0.00078 0.00052 -0.00209 -0.00157 2.07371 R7 2.90734 -0.00342 0.00006 -0.00278 -0.00272 2.90462 R8 2.83488 0.00120 -0.00087 0.00180 0.00093 2.83582 R9 2.86282 0.00044 0.00189 0.00171 0.00360 2.86642 R10 2.83316 -0.00018 -0.00103 -0.00028 -0.00131 2.83185 R11 2.87737 0.00198 0.00155 0.00891 0.01047 2.88784 R12 2.71586 0.00187 -0.00190 0.00040 -0.00149 2.71437 R13 2.07177 0.00062 0.00110 0.00067 0.00176 2.07353 R14 2.07091 -0.00097 -0.00052 -0.00497 -0.00549 2.06543 R15 2.06435 0.00056 -0.00059 0.00101 0.00042 2.06477 R16 1.83449 -0.00006 0.00033 -0.00091 -0.00059 1.83390 R17 2.06218 0.00016 -0.00003 0.00047 0.00044 2.06262 R18 2.06069 0.00018 -0.00008 0.00047 0.00039 2.06108 R19 2.06421 -0.00011 0.00010 -0.00029 -0.00019 2.06402 R20 2.07249 0.00101 0.00102 0.00448 0.00550 2.07799 R21 2.06435 -0.00044 0.00001 -0.00030 -0.00029 2.06405 R22 2.05866 -0.00024 0.00027 -0.00006 0.00022 2.05888 R23 2.06458 0.00012 -0.00009 -0.00018 -0.00027 2.06431 R24 2.06427 -0.00076 0.00009 -0.00065 -0.00057 2.06371 R25 2.05985 -0.00005 -0.00012 0.00097 0.00085 2.06070 A1 2.01945 0.00025 0.00088 -0.00256 -0.00171 2.01774 A2 2.01625 -0.00236 0.00072 0.00081 0.00150 2.01774 A3 2.24747 0.00212 -0.00163 0.00184 0.00018 2.24765 A4 1.97861 -0.00769 -0.00005 0.00563 0.00556 1.98417 A5 1.92285 0.00229 -0.00098 -0.00947 -0.01040 1.91245 A6 1.87759 0.00228 -0.00021 0.00195 0.00168 1.87927 A7 1.92024 0.00164 -0.00165 -0.00006 -0.00167 1.91857 A8 1.90428 0.00264 0.00254 0.00110 0.00357 1.90785 A9 1.85563 -0.00070 0.00044 0.00073 0.00121 1.85684 A10 1.86291 0.00088 -0.00042 0.00105 0.00064 1.86355 A11 1.93438 -0.00115 -0.00279 0.00715 0.00436 1.93874 A12 1.93811 -0.00065 0.00048 -0.00845 -0.00799 1.93013 A13 1.88619 -0.00047 -0.00059 -0.00136 -0.00194 1.88425 A14 1.91809 -0.00003 0.00094 -0.00007 0.00088 1.91898 A15 1.92255 0.00141 0.00225 0.00180 0.00406 1.92660 A16 1.90207 -0.00365 0.00163 0.00157 0.00321 1.90528 A17 2.00957 0.00155 0.00087 -0.00531 -0.00450 2.00507 A18 1.86878 -0.00041 -0.00026 0.00092 0.00063 1.86940 A19 1.85207 0.00247 -0.00257 0.00787 0.00534 1.85742 A20 1.92116 0.00132 -0.00085 0.00194 0.00121 1.92237 A21 1.90995 -0.00124 0.00097 -0.00675 -0.00573 1.90422 A22 2.03142 -0.00396 -0.00458 0.00072 -0.00379 2.02763 A23 1.84068 -0.00256 -0.00559 -0.00860 -0.01408 1.82659 A24 1.84506 0.00318 0.00153 -0.00044 0.00106 1.84613 A25 1.83707 0.00413 0.00533 0.01547 0.02084 1.85791 A26 1.91993 -0.00026 0.00112 -0.00168 -0.00061 1.91932 A27 1.99348 -0.00090 0.00177 -0.00624 -0.00464 1.98884 A28 1.86299 0.00110 -0.00136 0.00407 0.00271 1.86571 A29 1.89451 0.00088 0.00010 0.00290 0.00300 1.89751 A30 1.88684 0.00025 -0.00107 0.00079 -0.00028 1.88656 A31 1.90410 0.00052 0.00025 0.00141 0.00167 1.90576 A32 1.92160 -0.00050 0.00035 0.00047 0.00082 1.92242 A33 1.92405 -0.00061 0.00015 -0.00224 -0.00209 1.92196 A34 1.93188 -0.00049 0.00018 -0.00314 -0.00295 1.92892 A35 1.87503 -0.00065 -0.00247 0.00084 -0.00163 1.87340 A36 1.88287 0.00085 -0.00057 0.00009 -0.00046 1.88242 A37 1.89223 0.00143 -0.00043 0.00328 0.00288 1.89510 A38 1.97854 -0.00052 0.00375 -0.00149 0.00226 1.98080 A39 1.91668 -0.00006 -0.00054 0.00327 0.00275 1.91943 A40 1.91597 -0.00092 -0.00005 -0.00565 -0.00566 1.91031 A41 1.90189 0.00008 0.00017 0.00086 0.00103 1.90292 A42 1.89744 0.00038 0.00087 0.00049 0.00135 1.89880 A43 1.89107 0.00044 0.00186 0.00163 0.00349 1.89456 A44 1.92250 -0.00005 0.00039 0.00002 0.00041 1.92290 A45 1.93392 0.00020 -0.00250 0.00106 -0.00144 1.93248 A46 1.91632 -0.00103 -0.00071 -0.00400 -0.00470 1.91162 D1 -2.65844 -0.00147 0.00164 -0.00539 -0.00378 -2.66222 D2 1.46433 0.00026 0.00450 -0.00217 0.00232 1.46665 D3 -0.55140 -0.00138 0.00451 0.00086 0.00541 -0.54599 D4 0.47780 -0.00031 0.00089 0.01072 0.01158 0.48938 D5 -1.68261 0.00142 0.00376 0.01393 0.01768 -1.66493 D6 2.58484 -0.00022 0.00377 0.01697 0.02077 2.60561 D7 -1.17350 0.00106 0.00863 0.01266 0.02133 -1.15217 D8 3.03176 -0.00046 0.01018 0.00489 0.01509 3.04685 D9 0.90404 0.00042 0.00855 0.01635 0.02488 0.92893 D10 0.98834 -0.00029 0.00615 0.00430 0.01047 0.99881 D11 -1.08958 -0.00181 0.00769 -0.00347 0.00423 -1.08535 D12 3.06589 -0.00093 0.00607 0.00799 0.01402 3.07990 D13 3.01779 0.00131 0.00725 0.00579 0.01304 3.03083 D14 0.93987 -0.00021 0.00879 -0.00199 0.00680 0.94667 D15 -1.18785 0.00067 0.00717 0.00947 0.01659 -1.17126 D16 -2.90739 -0.00102 -0.00694 -0.03361 -0.04053 -2.94792 D17 -0.87871 0.00018 -0.00649 -0.01988 -0.02639 -0.90510 D18 1.23891 -0.00056 -0.00657 -0.03156 -0.03810 1.20081 D19 -0.85749 -0.00169 -0.00937 -0.03078 -0.04013 -0.89762 D20 1.17120 -0.00049 -0.00892 -0.01705 -0.02599 1.14521 D21 -2.99437 -0.00123 -0.00899 -0.02874 -0.03771 -3.03207 D22 1.28541 -0.00115 -0.00812 -0.02938 -0.03749 1.24792 D23 -2.96909 0.00005 -0.00767 -0.01564 -0.02335 -2.99244 D24 -0.85147 -0.00069 -0.00775 -0.02733 -0.03507 -0.88654 D25 -0.96242 -0.00029 -0.01237 0.03980 0.02744 -0.93498 D26 1.12171 -0.00025 -0.01250 0.04245 0.02996 1.15167 D27 -3.05949 -0.00038 -0.01277 0.03995 0.02720 -3.03230 D28 -3.04387 0.00084 -0.00855 0.03154 0.02299 -3.02088 D29 -0.95973 0.00088 -0.00868 0.03419 0.02551 -0.93423 D30 1.14225 0.00075 -0.00894 0.03169 0.02274 1.16499 D31 1.14084 -0.00057 -0.01150 0.03022 0.01872 1.15956 D32 -3.05821 -0.00052 -0.01163 0.03287 0.02124 -3.03698 D33 -0.95623 -0.00066 -0.01189 0.03037 0.01847 -0.93776 D34 -0.66037 -0.00043 0.01791 0.03031 0.04824 -0.61213 D35 -2.79925 0.00008 0.01519 0.03155 0.04674 -2.75251 D36 1.41003 -0.00009 0.01571 0.03641 0.05214 1.46217 D37 1.37524 -0.00029 0.01554 0.03474 0.05029 1.42552 D38 -0.76365 0.00022 0.01282 0.03599 0.04880 -0.71485 D39 -2.83755 0.00005 0.01334 0.04085 0.05420 -2.78335 D40 -2.81226 0.00020 0.01770 0.03488 0.05257 -2.75970 D41 1.33204 0.00072 0.01498 0.03613 0.05107 1.38311 D42 -0.74186 0.00055 0.01550 0.04099 0.05647 -0.68539 D43 -3.12006 0.00074 0.01063 0.00153 0.01217 -3.10789 D44 1.06750 0.00052 0.00955 0.00071 0.01026 1.07776 D45 -1.01439 0.00129 0.00883 0.00429 0.01312 -1.00126 D46 1.10596 0.00008 0.01024 0.00546 0.01570 1.12166 D47 -0.98968 -0.00014 0.00915 0.00464 0.01379 -0.97588 D48 -3.07156 0.00063 0.00843 0.00822 0.01665 -3.05490 D49 -0.97034 -0.00019 0.00898 0.00606 0.01503 -0.95531 D50 -3.06598 -0.00041 0.00789 0.00524 0.01312 -3.05285 D51 1.13533 0.00036 0.00717 0.00882 0.01599 1.15131 D52 2.52777 -0.00298 -0.05315 -0.03262 -0.08580 2.44196 D53 0.49707 -0.00047 -0.04758 -0.03297 -0.08049 0.41659 D54 -1.65823 -0.00179 -0.05350 -0.03402 -0.08755 -1.74579 D55 -1.58175 -0.00173 -0.05278 -0.03327 -0.08605 -1.66779 D56 2.67075 0.00078 -0.04721 -0.03362 -0.08073 2.59002 D57 0.51544 -0.00054 -0.05314 -0.03467 -0.08780 0.42764 D58 0.48320 -0.00110 -0.05331 -0.03578 -0.08915 0.39405 D59 -1.54749 0.00142 -0.04774 -0.03612 -0.08384 -1.63133 D60 2.58039 0.00009 -0.05366 -0.03717 -0.09091 2.48948 D61 -0.82078 -0.00036 0.01783 -0.03537 -0.01755 -0.83833 D62 -2.92626 0.00154 0.01708 -0.03974 -0.02266 -2.94892 D63 1.28457 -0.00076 0.01883 -0.04292 -0.02408 1.26050 Item Value Threshold Converged? Maximum Force 0.007687 0.002500 NO RMS Force 0.001449 0.001667 YES Maximum Displacement 0.229458 0.010000 NO RMS Displacement 0.069009 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580953 0.000000 3 N 4.078154 3.793990 0.000000 4 O 1.232232 2.387841 5.299071 0.000000 5 O 1.282398 2.428273 3.357952 2.267698 0.000000 6 C 2.606667 1.532560 2.601947 3.663375 2.830059 7 C 3.099323 2.494342 1.537059 4.312334 2.755924 8 O 3.903094 2.502873 3.315604 4.829201 4.254717 9 C 4.833126 4.781421 1.500649 6.031121 3.889757 10 C 3.851779 4.002099 1.516846 4.953127 2.988480 11 C 5.255540 4.641565 1.498548 6.454021 4.720452 12 H 2.207870 1.099982 4.200399 2.868830 2.984233 13 H 2.181063 1.097357 4.662628 2.515644 3.256159 14 H 2.753203 2.131234 2.648997 3.735057 2.845341 15 H 2.534716 2.428662 2.099347 3.727617 1.994819 16 H 3.941170 3.073945 2.114131 5.100791 3.720866 17 H 4.044789 2.579471 4.176860 4.773048 4.635449 18 H 5.258490 4.987619 2.120060 6.455659 4.466759 19 H 4.391850 4.664589 2.111416 5.514124 3.308385 20 H 5.736815 5.739659 2.126632 6.920331 4.719896 21 H 2.976073 3.488893 2.122290 4.019061 1.986010 22 H 4.788430 5.066805 2.123620 5.848662 3.780005 23 H 4.076405 4.038712 2.130978 5.094875 3.485135 24 H 6.025173 5.581206 2.122838 7.210860 5.348129 25 H 5.759526 4.980460 2.119590 6.969437 5.291456 26 H 5.122008 4.335136 2.115310 6.249221 4.809842 6 7 8 9 10 6 C 0.000000 7 C 1.528177 0.000000 8 O 1.436384 2.374796 0.000000 9 C 3.847676 2.438401 4.572384 0.000000 10 C 3.010547 2.518062 4.013503 2.440596 0.000000 11 C 3.182014 2.495622 3.277594 2.456039 2.475903 12 H 2.169734 2.709393 2.796246 4.965121 4.703873 13 H 2.159924 3.445846 2.728064 5.779027 4.741552 14 H 1.097264 2.166615 2.073365 4.046898 2.519233 15 H 2.115632 1.092976 3.239094 2.520588 2.729718 16 H 2.160932 1.092631 2.387895 2.686538 3.424953 17 H 1.953278 3.210504 0.970456 5.482032 4.670439 18 H 4.088252 2.586972 4.578456 1.091493 3.389464 19 H 4.044406 2.685251 5.021612 1.090676 2.588618 20 H 4.697160 3.398965 5.345892 1.092234 2.718060 21 H 2.912956 2.538142 4.186288 2.833590 1.099623 22 H 4.083800 3.417465 5.013424 2.496752 1.092249 23 H 2.927357 2.940007 3.744673 3.358471 1.089511 24 H 4.140992 3.441528 4.302349 2.718947 2.659288 25 H 3.581359 2.728971 3.402591 2.646654 3.417200 26 H 2.804955 2.688448 2.653990 3.394397 2.743764 11 12 13 14 15 11 C 0.000000 12 H 5.037898 0.000000 13 H 5.329574 1.759352 0.000000 14 H 3.166251 3.050912 2.499610 0.000000 15 H 3.390887 2.544167 3.509102 2.683163 0.000000 16 H 2.604503 2.949432 3.960550 2.998695 1.832509 17 H 4.138488 2.939191 2.392190 2.380249 3.946850 18 H 2.732918 4.948098 6.000637 4.530887 2.746777 19 H 3.389606 4.833948 5.710560 4.235014 2.300220 20 H 2.636415 6.005396 6.692342 4.725362 3.561663 21 H 3.378160 4.212015 4.265688 2.482764 2.340131 22 H 2.853718 5.728087 5.824027 3.589948 3.552811 23 H 2.546900 4.884139 4.559873 2.131440 3.380108 24 H 1.092385 6.046563 6.258961 3.934645 4.203210 25 H 1.092066 5.154949 5.700852 3.854770 3.646199 26 H 1.090475 4.848456 4.827313 2.643041 3.693149 16 17 18 19 20 16 H 0.000000 17 H 3.302434 0.000000 18 H 2.377911 5.529946 0.000000 19 H 3.133355 5.864745 1.789128 0.000000 20 H 3.634893 6.252421 1.790116 1.793789 0.000000 21 H 3.584602 4.750314 3.742740 2.563291 3.332563 22 H 4.206431 5.703655 3.554604 2.643383 2.335496 23 H 3.817168 4.260626 4.205564 3.644692 3.568723 24 H 3.625434 5.111285 3.158968 3.667595 2.439911 25 H 2.377682 4.321575 2.466708 3.667352 2.897879 26 H 2.876099 3.380050 3.683900 4.205050 3.660667 21 22 23 24 25 21 H 0.000000 22 H 1.832948 0.000000 23 H 1.792970 1.781199 0.000000 24 H 3.712600 2.619477 2.713466 0.000000 25 H 4.205635 3.774059 3.599341 1.791301 0.000000 26 H 3.579268 3.332286 2.388679 1.795955 1.782656 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358437 -0.611275 -0.019032 2 6 0 1.868912 0.866644 -0.293864 3 7 0 -1.711511 -0.353397 0.000138 4 8 0 3.570632 -0.746965 0.155800 5 8 0 1.441651 -1.507962 -0.019637 6 6 0 0.423160 1.127485 0.142600 7 6 0 -0.520526 0.294509 -0.723964 8 8 0 -0.008975 2.491648 0.018028 9 6 0 -2.327484 -1.325195 -0.963260 10 6 0 -1.251827 -1.130717 1.218860 11 6 0 -2.718038 0.685165 0.392486 12 1 0 1.986068 1.101029 -1.362180 13 1 0 2.539581 1.545848 0.247503 14 1 0 0.342465 0.819689 1.192714 15 1 0 0.066332 -0.547697 -1.099308 16 1 0 -0.954005 0.918180 -1.509440 17 1 0 0.682302 3.044019 0.416535 18 1 0 -2.550523 -0.801489 -1.894572 19 1 0 -1.607853 -2.124420 -1.144768 20 1 0 -3.245474 -1.727815 -0.529480 21 1 0 -0.275892 -1.574984 0.975246 22 1 0 -2.020433 -1.870341 1.453826 23 1 0 -1.147576 -0.438102 2.053396 24 1 0 -3.534906 0.202804 0.934113 25 1 0 -3.097768 1.166241 -0.511383 26 1 0 -2.223992 1.427354 1.020347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6260029 0.7333982 0.5751172 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.3181387635 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.130528372 A.U. after 12 cycles Convg = 0.7506D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004014548 RMS 0.000643756 Step number 32 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.81D+00 RLast= 3.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00259 0.00286 0.00383 0.00394 0.00592 Eigenvalues --- 0.00766 0.01075 0.01919 0.04073 0.04364 Eigenvalues --- 0.04498 0.04910 0.05064 0.05240 0.05559 Eigenvalues --- 0.05743 0.05812 0.05868 0.05924 0.06010 Eigenvalues --- 0.06081 0.06162 0.06726 0.07126 0.08591 Eigenvalues --- 0.09348 0.09996 0.12871 0.14614 0.15030 Eigenvalues --- 0.15823 0.15847 0.16011 0.16023 0.16079 Eigenvalues --- 0.16156 0.16281 0.16490 0.16697 0.17440 Eigenvalues --- 0.18195 0.19742 0.22770 0.24037 0.26315 Eigenvalues --- 0.26723 0.27509 0.31412 0.31698 0.32564 Eigenvalues --- 0.33394 0.34128 0.34229 0.34268 0.34325 Eigenvalues --- 0.34375 0.34386 0.34403 0.34420 0.34472 Eigenvalues --- 0.34589 0.34696 0.35022 0.35341 0.35900 Eigenvalues --- 0.36666 0.42029 0.51450 0.63699 0.86093 Eigenvalues --- 0.97660 1.035971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.80647 0.27008 0.10273 -0.77935 0.61864 DIIS coeff's: -0.27251 0.24247 -0.06116 -0.55373 0.62638 Cosine: 0.471 > 0.000 Length: 2.761 GDIIS step was calculated using 10 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.11403368 RMS(Int)= 0.00330959 Iteration 2 RMS(Cart)= 0.00581688 RMS(Int)= 0.00004507 Iteration 3 RMS(Cart)= 0.00001088 RMS(Int)= 0.00004419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004419 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.98757 0.00055 0.01060 0.00105 0.01164 2.99921 R2 2.32858 0.00084 0.00199 0.00106 0.00305 2.33163 R3 2.42338 -0.00253 -0.00849 -0.00204 -0.01053 2.41285 R4 2.89612 -0.00152 -0.00567 -0.00220 -0.00787 2.88824 R5 2.07866 -0.00020 -0.00053 -0.00030 -0.00082 2.07784 R6 2.07371 -0.00042 -0.00015 -0.00066 -0.00081 2.07289 R7 2.90462 -0.00131 -0.00139 -0.00002 -0.00140 2.90322 R8 2.83582 0.00058 0.00095 0.00042 0.00137 2.83719 R9 2.86642 0.00078 -0.00356 -0.00106 -0.00462 2.86180 R10 2.83185 -0.00003 0.00222 0.00183 0.00405 2.83590 R11 2.88784 -0.00013 -0.00047 -0.00297 -0.00345 2.88439 R12 2.71437 0.00098 0.00392 0.00157 0.00549 2.71986 R13 2.07353 0.00087 0.00385 -0.00016 0.00369 2.07722 R14 2.06543 -0.00067 0.00217 -0.00066 0.00151 2.06693 R15 2.06477 0.00045 0.00037 0.00126 0.00163 2.06640 R16 1.83390 0.00001 0.00060 -0.00057 0.00002 1.83392 R17 2.06262 0.00003 -0.00011 -0.00008 -0.00019 2.06243 R18 2.06108 0.00001 0.00009 0.00010 0.00019 2.06127 R19 2.06402 -0.00011 0.00008 -0.00014 -0.00006 2.06397 R20 2.07799 0.00055 -0.00266 0.00096 -0.00170 2.07629 R21 2.06405 -0.00017 -0.00045 -0.00003 -0.00047 2.06358 R22 2.05888 -0.00002 -0.00049 0.00008 -0.00040 2.05847 R23 2.06431 0.00015 0.00028 0.00022 0.00050 2.06481 R24 2.06371 -0.00030 -0.00080 0.00008 -0.00072 2.06299 R25 2.06070 -0.00032 -0.00105 0.00027 -0.00078 2.05992 A1 2.01774 -0.00015 -0.00667 -0.00247 -0.00919 2.00855 A2 2.01774 -0.00069 -0.00013 0.00090 0.00071 2.01845 A3 2.24765 0.00082 0.00683 0.00155 0.00832 2.25598 A4 1.98417 -0.00096 0.00147 0.00060 0.00210 1.98627 A5 1.91245 0.00022 -0.00344 -0.00132 -0.00482 1.90763 A6 1.87927 0.00043 -0.00408 0.00112 -0.00301 1.87626 A7 1.91857 -0.00012 0.00025 -0.00293 -0.00261 1.91595 A8 1.90785 0.00035 0.00263 0.00006 0.00280 1.91065 A9 1.85684 0.00017 0.00319 0.00274 0.00588 1.86271 A10 1.86355 0.00033 0.00098 0.00276 0.00376 1.86731 A11 1.93874 -0.00017 0.00324 -0.00017 0.00312 1.94186 A12 1.93013 -0.00046 -0.00478 0.00232 -0.00245 1.92767 A13 1.88425 0.00001 0.00653 -0.00234 0.00421 1.88845 A14 1.91898 0.00004 -0.00145 -0.00221 -0.00369 1.91529 A15 1.92660 0.00026 -0.00420 -0.00044 -0.00462 1.92199 A16 1.90528 0.00099 0.00430 0.00090 0.00523 1.91051 A17 2.00507 -0.00032 -0.00294 -0.00168 -0.00473 2.00034 A18 1.86940 -0.00024 -0.00101 0.00070 -0.00027 1.86913 A19 1.85742 -0.00040 0.00912 -0.00193 0.00728 1.86469 A20 1.92237 -0.00002 -0.00645 0.00202 -0.00444 1.91793 A21 1.90422 0.00000 -0.00359 0.00016 -0.00333 1.90089 A22 2.02763 -0.00401 -0.00456 -0.00040 -0.00489 2.02274 A23 1.82659 0.00028 0.01717 0.00279 0.02000 1.84659 A24 1.84613 0.00160 -0.00249 0.00404 0.00155 1.84768 A25 1.85791 0.00225 0.00070 -0.00185 -0.00100 1.85691 A26 1.91932 0.00056 0.00629 -0.00162 0.00469 1.92401 A27 1.98884 -0.00091 -0.01828 -0.00297 -0.02128 1.96757 A28 1.86571 0.00013 -0.00116 -0.00025 -0.00141 1.86430 A29 1.89751 0.00064 0.00194 0.00066 0.00260 1.90011 A30 1.88656 0.00013 0.00181 0.00148 0.00329 1.88985 A31 1.90576 0.00006 0.00155 -0.00092 0.00063 1.90640 A32 1.92242 -0.00033 -0.00391 0.00078 -0.00313 1.91929 A33 1.92196 -0.00026 -0.00063 -0.00037 -0.00101 1.92095 A34 1.92892 -0.00021 -0.00064 -0.00157 -0.00220 1.92672 A35 1.87340 -0.00022 0.00594 -0.00046 0.00551 1.87891 A36 1.88242 0.00025 0.00319 -0.00084 0.00237 1.88479 A37 1.89510 0.00042 -0.00032 0.00068 0.00041 1.89551 A38 1.98080 -0.00005 -0.01116 -0.00046 -0.01163 1.96918 A39 1.91943 -0.00007 -0.00190 0.00174 -0.00010 1.91933 A40 1.91031 -0.00030 0.00447 -0.00066 0.00388 1.91419 A41 1.90292 -0.00006 -0.00028 0.00078 0.00050 1.90342 A42 1.89880 0.00051 0.00006 -0.00037 -0.00030 1.89849 A43 1.89456 0.00014 -0.00124 -0.00045 -0.00168 1.89288 A44 1.92290 -0.00001 -0.00000 -0.00060 -0.00060 1.92230 A45 1.93248 0.00016 0.00056 0.00271 0.00327 1.93574 A46 1.91162 -0.00072 0.00083 -0.00210 -0.00124 1.91037 D1 -2.66222 -0.00064 -0.02259 -0.00161 -0.02417 -2.68638 D2 1.46665 0.00004 -0.02147 0.00279 -0.01860 1.44805 D3 -0.54599 -0.00051 -0.02095 -0.00036 -0.02141 -0.56740 D4 0.48938 0.00047 -0.01420 -0.00011 -0.01429 0.47510 D5 -1.66493 0.00115 -0.01309 0.00429 -0.00872 -1.67365 D6 2.60561 0.00060 -0.01256 0.00113 -0.01153 2.59408 D7 -1.15217 0.00025 -0.00383 0.00173 -0.00215 -1.15432 D8 3.04685 0.00025 -0.01688 0.00467 -0.01219 3.03466 D9 0.92893 0.00063 -0.00983 0.00503 -0.00474 0.92419 D10 0.99881 -0.00024 -0.00710 -0.00180 -0.00893 0.98988 D11 -1.08535 -0.00025 -0.02015 0.00114 -0.01897 -1.10432 D12 3.07990 0.00013 -0.01309 0.00150 -0.01151 3.06839 D13 3.03083 0.00010 -0.00147 -0.00014 -0.00170 3.02913 D14 0.94667 0.00010 -0.01452 0.00280 -0.01174 0.93493 D15 -1.17126 0.00047 -0.00746 0.00317 -0.00429 -1.17554 D16 -2.94792 -0.00067 0.04260 -0.01163 0.03102 -2.91690 D17 -0.90510 0.00013 0.05314 -0.01223 0.04085 -0.86424 D18 1.20081 -0.00001 0.03932 -0.01236 0.02697 1.22778 D19 -0.89762 -0.00055 0.05286 -0.01289 0.04004 -0.85758 D20 1.14521 0.00025 0.06340 -0.01349 0.04987 1.19508 D21 -3.03207 0.00010 0.04958 -0.01362 0.03599 -2.99609 D22 1.24792 -0.00066 0.04649 -0.01194 0.03458 1.28250 D23 -2.99244 0.00014 0.05703 -0.01253 0.04442 -2.94803 D24 -0.88654 -0.00000 0.04321 -0.01266 0.03053 -0.85600 D25 -0.93498 0.00002 -0.01851 -0.00420 -0.02273 -0.95770 D26 1.15167 0.00006 -0.02105 -0.00204 -0.02310 1.12857 D27 -3.03230 -0.00009 -0.01981 -0.00360 -0.02344 -3.05573 D28 -3.02088 0.00003 -0.02650 -0.00426 -0.03073 -3.05161 D29 -0.93423 0.00007 -0.02904 -0.00210 -0.03111 -0.96534 D30 1.16499 -0.00007 -0.02780 -0.00366 -0.03144 1.13355 D31 1.15956 -0.00031 -0.02450 -0.00100 -0.02550 1.13405 D32 -3.03698 -0.00027 -0.02704 0.00116 -0.02588 -3.06286 D33 -0.93776 -0.00041 -0.02580 -0.00040 -0.02622 -0.96398 D34 -0.61213 -0.00029 -0.05792 -0.00606 -0.06397 -0.67610 D35 -2.75251 -0.00024 -0.04982 -0.00477 -0.05460 -2.80711 D36 1.46217 -0.00026 -0.05690 -0.00389 -0.06078 1.40139 D37 1.42552 0.00002 -0.05092 -0.00421 -0.05512 1.37041 D38 -0.71485 0.00007 -0.04282 -0.00291 -0.04575 -0.76060 D39 -2.78335 0.00005 -0.04990 -0.00203 -0.05193 -2.83529 D40 -2.75970 0.00022 -0.05117 -0.00861 -0.05976 -2.81946 D41 1.38311 0.00027 -0.04307 -0.00731 -0.05039 1.33272 D42 -0.68539 0.00025 -0.05015 -0.00643 -0.05657 -0.74196 D43 -3.10789 0.00042 0.04497 0.00178 0.04673 -3.06115 D44 1.07776 0.00017 0.04510 0.00227 0.04735 1.12510 D45 -1.00126 0.00066 0.04472 0.00526 0.04998 -0.95128 D46 1.12166 0.00026 0.04754 -0.00167 0.04586 1.16752 D47 -0.97588 0.00001 0.04766 -0.00118 0.04647 -0.92941 D48 -3.05490 0.00051 0.04729 0.00181 0.04911 -3.00580 D49 -0.95531 0.00007 0.04294 0.00287 0.04582 -0.90949 D50 -3.05285 -0.00018 0.04307 0.00336 0.04644 -3.00642 D51 1.15131 0.00032 0.04270 0.00635 0.04907 1.20039 D52 2.44196 0.00040 0.13957 0.00463 0.14413 2.58609 D53 0.41659 0.00078 0.12005 0.00264 0.12259 0.53917 D54 -1.74579 0.00012 0.13804 0.00841 0.14636 -1.59942 D55 -1.66779 0.00036 0.14412 0.00191 0.14612 -1.52167 D56 2.59002 0.00074 0.12459 -0.00008 0.12457 2.71459 D57 0.42764 0.00008 0.14258 0.00569 0.14835 0.57599 D58 0.39405 0.00013 0.14186 0.00206 0.14395 0.53800 D59 -1.63133 0.00050 0.12234 0.00008 0.12241 -1.50892 D60 2.48948 -0.00016 0.14032 0.00585 0.14618 2.63567 D61 -0.83833 0.00074 0.09725 -0.00515 0.09200 -0.74633 D62 -2.94892 -0.00004 0.08691 -0.00385 0.08310 -2.86582 D63 1.26050 0.00021 0.09126 -0.00525 0.08607 1.34656 Item Value Threshold Converged? Maximum Force 0.004015 0.002500 NO RMS Force 0.000644 0.001667 YES Maximum Displacement 0.423166 0.010000 NO RMS Displacement 0.113648 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587114 0.000000 3 N 4.197633 3.833611 0.000000 4 O 1.233845 2.387788 5.425176 0.000000 5 O 1.276827 2.429723 3.523918 2.268598 0.000000 6 C 2.610188 1.528393 2.595801 3.667164 2.831437 7 C 3.107794 2.494080 1.536316 4.318564 2.771463 8 O 3.906834 2.497955 3.233423 4.827642 4.260275 9 C 4.913407 4.815441 1.501375 6.120250 3.998990 10 C 4.101970 4.104460 1.514401 5.230818 3.312004 11 C 5.368771 4.653910 1.500693 6.572165 4.891297 12 H 2.209404 1.099547 4.214713 2.856612 2.985476 13 H 2.183873 1.096928 4.688891 2.514998 3.251890 14 H 2.754009 2.128823 2.671388 3.745992 2.836788 15 H 2.536745 2.465435 2.114656 3.735085 1.959023 16 H 3.871953 3.006788 2.115289 5.016708 3.672879 17 H 4.023985 2.540029 4.125433 4.742865 4.623801 18 H 5.283692 5.001690 2.122515 6.477528 4.507638 19 H 4.468702 4.710930 2.114547 5.606934 3.395098 20 H 5.848135 5.780297 2.127706 7.048004 4.872069 21 H 3.292090 3.667915 2.123627 4.360281 2.369524 22 H 5.068360 5.178760 2.123066 6.171559 4.142464 23 H 4.301348 4.092122 2.128985 5.353444 3.780620 24 H 6.167700 5.598735 2.125272 7.367631 5.560383 25 H 5.828752 4.989695 2.120959 7.033411 5.402931 26 H 5.236107 4.323428 2.115643 6.369610 4.986811 6 7 8 9 10 6 C 0.000000 7 C 1.526354 0.000000 8 O 1.439289 2.382038 0.000000 9 C 3.843060 2.441784 4.539319 0.000000 10 C 2.985825 2.518129 3.867173 2.442924 0.000000 11 C 3.194082 2.494641 3.164307 2.455203 2.471667 12 H 2.163838 2.703832 2.795376 4.995346 4.796123 13 H 2.158004 3.445465 2.718784 5.803232 4.813315 14 H 1.099217 2.163243 2.074957 4.037086 2.479482 15 H 2.113869 1.093774 3.271335 2.524480 2.772999 16 H 2.163372 1.093493 2.443211 2.706074 3.423605 17 H 1.954879 3.206883 0.970469 5.458293 4.572960 18 H 4.105592 2.604596 4.602441 1.091390 3.392960 19 H 4.026053 2.680332 4.994962 1.090779 2.610108 20 H 4.691035 3.402577 5.286392 1.092205 2.706416 21 H 2.929388 2.567110 4.121623 2.811100 1.098725 22 H 4.059388 3.426368 4.850577 2.520317 1.091998 23 H 2.861146 2.910146 3.516085 3.367607 1.089296 24 H 4.131215 3.440151 4.149085 2.740260 2.634723 25 H 3.636878 2.750274 3.401344 2.623531 3.410909 26 H 2.801054 2.662508 2.454779 3.390774 2.761887 11 12 13 14 15 11 C 0.000000 12 H 4.980210 0.000000 13 H 5.336852 1.762519 0.000000 14 H 3.283809 3.047442 2.500483 0.000000 15 H 3.398751 2.621868 3.538847 2.629649 0.000000 16 H 2.590739 2.842070 3.908812 3.027914 1.821116 17 H 4.074089 2.883674 2.350265 2.413692 3.960918 18 H 2.720775 4.948509 6.015071 4.552096 2.751590 19 H 3.392482 4.908145 5.743295 4.173465 2.297632 20 H 2.646552 6.034210 6.720487 4.724854 3.566220 21 H 3.386500 4.408302 4.410561 2.414545 2.409526 22 H 2.825082 5.834692 5.901458 3.550206 3.615301 23 H 2.561732 4.908521 4.583108 2.092601 3.389623 24 H 1.092648 6.003793 6.261133 4.013597 4.218176 25 H 1.091686 5.083304 5.718926 4.006379 3.652490 26 H 1.090062 4.743201 4.812731 2.808603 3.687255 16 17 18 19 20 16 H 0.000000 17 H 3.314888 0.000000 18 H 2.414808 5.545522 0.000000 19 H 3.143633 5.840976 1.787169 0.000000 20 H 3.658162 6.213301 1.789376 1.792480 0.000000 21 H 3.612470 4.723782 3.738301 2.546629 3.282587 22 H 4.213974 5.588347 3.569531 2.710067 2.333993 23 H 3.784512 4.093711 4.210253 3.661034 3.584255 24 H 3.625088 5.008175 3.172423 3.692249 2.476302 25 H 2.392941 4.342282 2.430831 3.646354 2.879985 26 H 2.813516 3.260707 3.659429 4.206765 3.676035 21 22 23 24 25 21 H 0.000000 22 H 1.824972 0.000000 23 H 1.791997 1.783259 0.000000 24 H 3.691211 2.564861 2.713236 0.000000 25 H 4.214592 3.737147 3.615037 1.790828 0.000000 26 H 3.618349 3.326692 2.426033 1.797856 1.781225 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.441329 -0.580100 -0.013294 2 6 0 1.870551 0.874304 -0.292315 3 7 0 -1.750129 -0.352603 -0.006043 4 8 0 3.665623 -0.643637 0.126140 5 8 0 1.575422 -1.518093 0.012460 6 6 0 0.419959 1.063162 0.150517 7 6 0 -0.490855 0.184726 -0.703019 8 8 0 -0.071749 2.410814 0.033856 9 6 0 -2.318816 -1.423132 -0.891870 10 6 0 -1.413341 -0.975730 1.332500 11 6 0 -2.758097 0.744479 0.174205 12 1 0 1.965143 1.102438 -1.363768 13 1 0 2.511277 1.587889 0.240148 14 1 0 0.360354 0.752012 1.203090 15 1 0 0.097254 -0.696135 -0.976061 16 1 0 -0.846153 0.742216 -1.574050 17 1 0 0.632755 2.995568 0.355644 18 1 0 -2.479913 -1.008034 -1.888300 19 1 0 -1.601208 -2.243116 -0.941506 20 1 0 -3.265775 -1.770926 -0.473279 21 1 0 -0.464195 -1.517330 1.218530 22 1 0 -2.241281 -1.627593 1.618943 23 1 0 -1.301633 -0.180036 2.067999 24 1 0 -3.607370 0.358730 0.743251 25 1 0 -3.087832 1.083812 -0.809618 26 1 0 -2.279277 1.569802 0.701281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6832684 0.7004145 0.5611284 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 691.1728831299 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.129451526 A.U. after 13 cycles Convg = 0.5217D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011281683 RMS 0.001777262 Step number 33 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.70D-01 RLast= 5.18D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00276 0.00298 0.00376 0.00387 0.00518 Eigenvalues --- 0.00754 0.01066 0.01822 0.04053 0.04407 Eigenvalues --- 0.04631 0.04902 0.05092 0.05312 0.05575 Eigenvalues --- 0.05723 0.05798 0.05882 0.05895 0.05991 Eigenvalues --- 0.06078 0.06211 0.06446 0.07298 0.08453 Eigenvalues --- 0.09344 0.09928 0.12823 0.14797 0.15125 Eigenvalues --- 0.15767 0.15878 0.15984 0.16036 0.16061 Eigenvalues --- 0.16191 0.16277 0.16375 0.16702 0.17412 Eigenvalues --- 0.18008 0.19910 0.22726 0.24327 0.26124 Eigenvalues --- 0.26737 0.28256 0.31414 0.31698 0.32600 Eigenvalues --- 0.33303 0.34119 0.34228 0.34293 0.34370 Eigenvalues --- 0.34386 0.34399 0.34413 0.34453 0.34468 Eigenvalues --- 0.34588 0.34704 0.35008 0.35163 0.36102 Eigenvalues --- 0.36448 0.41988 0.51456 0.63207 0.85877 Eigenvalues --- 0.97575 1.016331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.13171 0.75041 0.15957 0.10951 -0.68048 DIIS coeff's: 0.47826 -0.15005 0.18444 -0.05075 -0.58657 DIIS coeff's: 0.65396 Cosine: 0.132 > 0.000 Length: 0.307 GDIIS step was calculated using 11 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00352334 RMS(Int)= 0.00004098 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00004075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99921 -0.00068 -0.00080 0.00097 0.00017 2.99938 R2 2.33163 0.00046 -0.00091 0.00090 -0.00001 2.33162 R3 2.41285 0.00144 0.00179 -0.00180 -0.00001 2.41285 R4 2.88824 -0.00375 0.00211 -0.00195 0.00016 2.88841 R5 2.07784 0.00015 0.00030 -0.00026 0.00004 2.07789 R6 2.07289 -0.00015 0.00043 -0.00054 -0.00010 2.07279 R7 2.90322 -0.00297 -0.00029 0.00005 -0.00025 2.90297 R8 2.83719 0.00014 -0.00026 0.00024 -0.00002 2.83717 R9 2.86180 -0.00098 0.00126 -0.00092 0.00035 2.86215 R10 2.83590 -0.00005 -0.00162 0.00165 0.00002 2.83592 R11 2.88439 -0.00248 0.00315 -0.00278 0.00036 2.88475 R12 2.71986 0.00114 -0.00128 0.00146 0.00019 2.72005 R13 2.07722 -0.00109 0.00010 -0.00033 -0.00023 2.07699 R14 2.06693 0.00092 0.00017 -0.00071 -0.00054 2.06640 R15 2.06640 0.00014 -0.00103 0.00113 0.00011 2.06651 R16 1.83392 -0.00007 0.00038 -0.00049 -0.00011 1.83381 R17 2.06243 -0.00006 0.00010 -0.00009 0.00001 2.06244 R18 2.06127 0.00008 -0.00008 0.00010 0.00002 2.06129 R19 2.06397 0.00006 0.00010 -0.00010 -0.00001 2.06396 R20 2.07629 -0.00147 -0.00061 0.00067 0.00006 2.07635 R21 2.06358 -0.00024 0.00002 -0.00000 0.00002 2.06360 R22 2.05847 -0.00033 -0.00009 0.00008 -0.00001 2.05846 R23 2.06481 0.00014 -0.00023 0.00019 -0.00004 2.06476 R24 2.06299 -0.00037 -0.00013 0.00009 -0.00004 2.06295 R25 2.05992 0.00013 -0.00022 0.00016 -0.00006 2.05985 A1 2.00855 0.00120 0.00246 -0.00214 0.00028 2.00883 A2 2.01845 -0.00301 -0.00107 0.00069 -0.00042 2.01804 A3 2.25598 0.00184 -0.00125 0.00144 0.00014 2.25611 A4 1.98627 -0.01128 -0.00131 0.00037 -0.00092 1.98535 A5 1.90763 0.00384 0.00073 -0.00065 0.00003 1.90766 A6 1.87626 0.00344 -0.00022 0.00055 0.00030 1.87656 A7 1.91595 0.00271 0.00265 -0.00228 0.00042 1.91638 A8 1.91065 0.00322 0.00023 -0.00032 0.00001 1.91066 A9 1.86271 -0.00137 -0.00231 0.00256 0.00021 1.86293 A10 1.86731 0.00069 -0.00215 0.00194 -0.00018 1.86713 A11 1.94186 -0.00251 -0.00013 -0.00033 -0.00041 1.94146 A12 1.92767 0.00082 -0.00256 0.00281 0.00024 1.92792 A13 1.88845 -0.00005 0.00209 -0.00227 -0.00013 1.88832 A14 1.91529 -0.00037 0.00200 -0.00191 0.00007 1.91535 A15 1.92199 0.00139 0.00071 -0.00033 0.00038 1.92237 A16 1.91051 -0.00650 -0.00104 0.00064 -0.00037 1.91014 A17 2.00034 0.00455 0.00146 -0.00135 0.00001 2.00035 A18 1.86913 -0.00065 -0.00120 0.00133 0.00015 1.86928 A19 1.86469 0.00140 0.00246 -0.00254 0.00002 1.86471 A20 1.91793 0.00250 -0.00131 0.00191 0.00062 1.91855 A21 1.90089 -0.00122 -0.00065 0.00016 -0.00038 1.90051 A22 2.02274 -0.00107 -0.00024 0.00028 0.00011 2.02285 A23 1.84659 -0.00226 -0.00328 0.00145 -0.00177 1.84482 A24 1.84768 0.00246 -0.00333 0.00380 0.00046 1.84814 A25 1.85691 0.00120 0.00255 -0.00165 0.00109 1.85800 A26 1.92401 -0.00103 0.00130 -0.00170 -0.00039 1.92361 A27 1.96757 0.00065 0.00270 -0.00221 0.00046 1.96803 A28 1.86430 0.00011 0.00057 -0.00053 0.00003 1.86433 A29 1.90011 -0.00021 -0.00052 0.00046 -0.00007 1.90004 A30 1.88985 0.00001 -0.00132 0.00123 -0.00009 1.88976 A31 1.90640 0.00003 0.00087 -0.00083 0.00004 1.90643 A32 1.91929 -0.00001 -0.00061 0.00073 0.00012 1.91941 A33 1.92095 0.00007 0.00030 -0.00021 0.00007 1.92102 A34 1.92672 0.00010 0.00125 -0.00133 -0.00008 1.92665 A35 1.87891 -0.00129 0.00052 -0.00082 -0.00028 1.87862 A36 1.88479 0.00067 0.00091 -0.00096 -0.00002 1.88477 A37 1.89551 0.00122 -0.00045 0.00048 0.00008 1.89559 A38 1.96918 -0.00013 0.00019 0.00014 0.00032 1.96949 A39 1.91933 0.00009 -0.00158 0.00162 0.00009 1.91943 A40 1.91419 -0.00050 0.00024 -0.00049 -0.00019 1.91400 A41 1.90342 -0.00006 -0.00059 0.00035 -0.00024 1.90318 A42 1.89849 -0.00008 0.00033 -0.00027 0.00007 1.89857 A43 1.89288 -0.00026 0.00058 -0.00018 0.00041 1.89328 A44 1.92230 0.00008 0.00055 -0.00053 0.00002 1.92232 A45 1.93574 0.00054 -0.00226 0.00254 0.00028 1.93602 A46 1.91037 -0.00024 0.00139 -0.00194 -0.00053 1.90984 D1 -2.68638 -0.00027 0.00101 -0.00020 0.00083 -2.68556 D2 1.44805 0.00127 -0.00215 0.00300 0.00090 1.44895 D3 -0.56740 -0.00096 0.00052 0.00002 0.00047 -0.56693 D4 0.47510 -0.00148 0.00052 0.00033 0.00088 0.47597 D5 -1.67365 0.00005 -0.00264 0.00353 0.00095 -1.67270 D6 2.59408 -0.00217 0.00003 0.00056 0.00052 2.59460 D7 -1.15432 0.00016 -0.00220 0.00096 -0.00128 -1.15560 D8 3.03466 0.00007 -0.00572 0.00467 -0.00103 3.03364 D9 0.92419 -0.00080 -0.00506 0.00436 -0.00066 0.92353 D10 0.98988 -0.00081 -0.00020 -0.00135 -0.00157 0.98831 D11 -1.10432 -0.00091 -0.00372 0.00236 -0.00132 -1.10564 D12 3.06839 -0.00177 -0.00306 0.00205 -0.00095 3.06744 D13 3.02913 0.00098 -0.00123 0.00024 -0.00106 3.02807 D14 0.93493 0.00088 -0.00475 0.00395 -0.00081 0.93412 D15 -1.17554 0.00002 -0.00409 0.00364 -0.00044 -1.17599 D16 -2.91690 -0.00030 0.00963 -0.01322 -0.00354 -2.92044 D17 -0.86424 -0.00099 0.01083 -0.01412 -0.00335 -0.86759 D18 1.22778 -0.00014 0.01062 -0.01409 -0.00346 1.22432 D19 -0.85758 -0.00133 0.01087 -0.01497 -0.00403 -0.86162 D20 1.19508 -0.00202 0.01208 -0.01587 -0.00384 1.19124 D21 -2.99609 -0.00118 0.01186 -0.01584 -0.00395 -3.00004 D22 1.28250 -0.00073 0.00996 -0.01366 -0.00366 1.27884 D23 -2.94803 -0.00141 0.01117 -0.01455 -0.00346 -2.95149 D24 -0.85600 -0.00057 0.01095 -0.01452 -0.00357 -0.85957 D25 -0.95770 -0.00122 0.00519 -0.00445 0.00073 -0.95698 D26 1.12857 -0.00134 0.00340 -0.00261 0.00078 1.12935 D27 -3.05573 -0.00120 0.00465 -0.00397 0.00066 -3.05507 D28 -3.05161 0.00140 0.00527 -0.00391 0.00138 -3.05023 D29 -0.96534 0.00128 0.00347 -0.00206 0.00144 -0.96390 D30 1.13355 0.00142 0.00472 -0.00343 0.00131 1.13486 D31 1.13405 -0.00004 0.00197 -0.00101 0.00095 1.13501 D32 -3.06286 -0.00016 0.00018 0.00084 0.00101 -3.06185 D33 -0.96398 -0.00002 0.00142 -0.00053 0.00088 -0.96309 D34 -0.67610 0.00019 0.00915 -0.00372 0.00545 -0.67064 D35 -2.80711 0.00071 0.00812 -0.00285 0.00526 -2.80185 D36 1.40139 0.00025 0.00744 -0.00199 0.00545 1.40684 D37 1.37041 -0.00044 0.00784 -0.00292 0.00493 1.37533 D38 -0.76060 0.00009 0.00681 -0.00205 0.00473 -0.75588 D39 -2.83529 -0.00038 0.00613 -0.00120 0.00492 -2.83036 D40 -2.81946 -0.00010 0.01198 -0.00684 0.00516 -2.81430 D41 1.33272 0.00042 0.01095 -0.00597 0.00496 1.33768 D42 -0.74196 -0.00004 0.01027 -0.00511 0.00515 -0.73681 D43 -3.06115 0.00087 0.00105 0.00148 0.00253 -3.05863 D44 1.12510 0.00085 0.00053 0.00208 0.00260 1.12771 D45 -0.95128 0.00133 -0.00170 0.00466 0.00296 -0.94832 D46 1.16752 -0.00025 0.00399 -0.00142 0.00255 1.17007 D47 -0.92941 -0.00026 0.00347 -0.00082 0.00263 -0.92678 D48 -3.00580 0.00022 0.00124 0.00176 0.00299 -3.00281 D49 -0.90949 -0.00081 -0.00033 0.00275 0.00244 -0.90705 D50 -3.00642 -0.00082 -0.00085 0.00335 0.00252 -3.00390 D51 1.20039 -0.00035 -0.00308 0.00593 0.00288 1.20326 D52 2.58609 -0.00455 -0.00639 0.00588 -0.00057 2.58552 D53 0.53917 -0.00193 -0.00414 0.00505 0.00083 0.54000 D54 -1.59942 -0.00287 -0.00988 0.00976 -0.00019 -1.59961 D55 -1.52167 -0.00207 -0.00385 0.00299 -0.00078 -1.52245 D56 2.71459 0.00055 -0.00161 0.00216 0.00062 2.71521 D57 0.57599 -0.00039 -0.00735 0.00688 -0.00039 0.57560 D58 0.53800 -0.00139 -0.00366 0.00276 -0.00089 0.53711 D59 -1.50892 0.00123 -0.00141 0.00194 0.00051 -1.50842 D60 2.63567 0.00029 -0.00715 0.00665 -0.00051 2.63516 D61 -0.74633 -0.00187 0.00261 -0.00414 -0.00162 -0.74795 D62 -2.86582 0.00249 0.00106 -0.00226 -0.00116 -2.86698 D63 1.34656 -0.00059 0.00146 -0.00320 -0.00170 1.34487 Item Value Threshold Converged? Maximum Force 0.011282 0.002500 NO RMS Force 0.001777 0.001667 NO Maximum Displacement 0.011539 0.010000 NO RMS Displacement 0.003524 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587203 0.000000 3 N 4.196238 3.833353 0.000000 4 O 1.233842 2.388069 5.423750 0.000000 5 O 1.276823 2.429484 3.521373 2.268665 0.000000 6 C 2.609556 1.528479 2.595942 3.666703 2.830148 7 C 3.107422 2.493978 1.536186 4.318288 2.770377 8 O 3.906492 2.498117 3.234111 4.827568 4.259192 9 C 4.914716 4.815941 1.501364 6.121551 4.000382 10 C 4.097919 4.104220 1.514584 5.226532 3.305095 11 C 5.366164 4.652587 1.500704 6.569459 4.887724 12 H 2.209522 1.099570 4.214029 2.857304 2.984902 13 H 2.184142 1.096872 4.688954 2.515538 3.251967 14 H 2.752920 2.128919 2.671981 3.744811 2.835220 15 H 2.537803 2.466511 2.112987 3.736109 1.959284 16 H 3.872061 3.006521 2.115571 5.017003 3.672510 17 H 4.023957 2.540757 4.125799 4.743193 4.622952 18 H 5.285423 5.001378 2.122457 6.479387 4.510151 19 H 4.471597 4.712624 2.114478 5.609770 3.398481 20 H 5.849039 5.780764 2.127722 7.048897 4.872817 21 H 3.285217 3.664229 2.123596 4.353304 2.360238 22 H 5.062863 5.177892 2.123215 6.165568 4.133672 23 H 4.299895 4.095785 2.129198 5.351737 3.775547 24 H 6.163803 5.596651 2.125092 7.363385 5.555472 25 H 5.828950 4.990278 2.121006 7.033727 5.402309 26 H 5.231648 4.320553 2.115925 6.364984 4.981528 6 7 8 9 10 6 C 0.000000 7 C 1.526546 0.000000 8 O 1.439389 2.382287 0.000000 9 C 3.843478 2.441510 4.538657 0.000000 10 C 2.987519 2.517820 3.871085 2.442945 0.000000 11 C 3.192342 2.494753 3.163380 2.455264 2.472159 12 H 2.164240 2.703270 2.796474 4.994270 4.795007 13 H 2.158045 3.445363 2.718593 5.803905 4.814581 14 H 1.099094 2.163772 2.074677 4.039019 2.482675 15 H 2.114657 1.093490 3.271981 2.523945 2.769061 16 H 2.163299 1.093550 2.442960 2.704364 3.423978 17 H 1.954948 3.207229 0.970413 5.457793 4.576430 18 H 4.104718 2.603900 4.599620 1.091394 3.392949 19 H 4.027810 2.680379 4.995516 1.090787 2.609304 20 H 4.691416 3.402323 5.285856 1.092201 2.707059 21 H 2.928023 2.564453 4.121934 2.813473 1.098756 22 H 4.061131 3.425369 4.855455 2.518389 1.092008 23 H 2.866385 2.912605 3.524189 3.367012 1.089289 24 H 4.128946 3.439970 4.147996 2.741380 2.633979 25 H 3.636332 2.751780 3.400270 2.622499 3.411188 26 H 2.797909 2.661717 2.453153 3.390798 2.764154 11 12 13 14 15 11 C 0.000000 12 H 4.980080 0.000000 13 H 5.335108 1.762633 0.000000 14 H 3.280634 3.047686 2.500776 0.000000 15 H 3.397940 2.621977 3.539945 2.630641 0.000000 16 H 2.592898 2.841578 3.908172 3.028041 1.821207 17 H 4.072326 2.886043 2.350548 2.412741 3.962003 18 H 2.721252 4.946843 6.014333 4.552527 2.752035 19 H 3.392458 4.907312 5.745546 4.177435 2.297203 20 H 2.646259 6.033228 6.721250 4.726700 3.565384 21 H 3.386045 4.403142 4.408508 2.415901 2.403560 22 H 2.828099 5.832508 5.902597 3.553830 3.609510 23 H 2.560465 4.912094 4.588453 2.098255 3.388874 24 H 1.092627 6.003070 6.258612 4.009549 4.216729 25 H 1.091664 5.085341 5.718621 4.004284 3.653907 26 H 1.090028 4.741964 4.809413 2.803626 3.685533 16 17 18 19 20 16 H 0.000000 17 H 3.314988 0.000000 18 H 2.412135 5.542976 0.000000 19 H 3.141696 5.841964 1.787255 0.000000 20 H 3.656772 6.212772 1.789423 1.792436 0.000000 21 H 3.610137 4.723703 3.739562 2.549225 3.286528 22 H 4.213759 5.592941 3.568283 2.705287 2.333484 23 H 3.787928 4.101374 4.210001 3.660667 3.582643 24 H 3.627207 5.005906 3.174730 3.692641 2.477419 25 H 2.396623 4.340777 2.430458 3.645801 2.877521 26 H 2.814765 3.257870 3.658844 4.206892 3.676378 21 22 23 24 25 21 H 0.000000 22 H 1.825198 0.000000 23 H 1.792076 1.783141 0.000000 24 H 3.690745 2.567938 2.708146 0.000000 25 H 4.214395 3.738561 3.614463 1.790803 0.000000 26 H 3.617814 3.332418 2.427999 1.797981 1.780845 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.440324 -0.580413 -0.013311 2 6 0 1.870645 0.874295 -0.293495 3 7 0 -1.749712 -0.352472 -0.005994 4 8 0 3.664519 -0.645098 0.126426 5 8 0 1.573340 -1.517394 0.012815 6 6 0 0.420364 1.063581 0.150468 7 6 0 -0.491092 0.185652 -0.703249 8 8 0 -0.070984 2.411530 0.034494 9 6 0 -2.321429 -1.418741 -0.894985 10 6 0 -1.410562 -0.981752 1.329277 11 6 0 -2.755916 0.745174 0.180662 12 1 0 1.964731 1.101260 -1.365264 13 1 0 2.511879 1.588038 0.238030 14 1 0 0.361346 0.752627 1.203003 15 1 0 0.095375 -0.695788 -0.976819 16 1 0 -0.846598 0.744097 -1.573655 17 1 0 0.633342 2.995857 0.357277 18 1 0 -2.483008 -0.999661 -1.889673 19 1 0 -1.605316 -2.239804 -0.948407 20 1 0 -3.268450 -1.766436 -0.476461 21 1 0 -0.459601 -1.519496 1.211927 22 1 0 -2.236387 -1.637743 1.612422 23 1 0 -1.301344 -0.189729 2.069088 24 1 0 -3.603244 0.358705 0.752073 25 1 0 -3.089193 1.087095 -0.801044 26 1 0 -2.274540 1.569194 0.707376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6828043 0.7008127 0.5613399 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 691.2266118433 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -556.129524940 A.U. after 8 cycles Convg = 0.5856D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011004620 RMS 0.001744880 Step number 34 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.15D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00253 0.00287 0.00360 0.00395 0.00521 Eigenvalues --- 0.00773 0.00982 0.01763 0.04043 0.04463 Eigenvalues --- 0.04639 0.04897 0.05094 0.05234 0.05565 Eigenvalues --- 0.05717 0.05765 0.05849 0.05898 0.05920 Eigenvalues --- 0.06027 0.06184 0.06403 0.07305 0.08154 Eigenvalues --- 0.09371 0.09894 0.12624 0.13774 0.15185 Eigenvalues --- 0.15674 0.15943 0.16001 0.16056 0.16063 Eigenvalues --- 0.16201 0.16248 0.16396 0.16526 0.17038 Eigenvalues --- 0.17912 0.19986 0.22751 0.23795 0.26020 Eigenvalues --- 0.26634 0.28602 0.31161 0.31690 0.32360 Eigenvalues --- 0.33199 0.33660 0.34228 0.34283 0.34355 Eigenvalues --- 0.34371 0.34387 0.34401 0.34417 0.34479 Eigenvalues --- 0.34623 0.34678 0.34836 0.35114 0.36175 Eigenvalues --- 0.36770 0.41238 0.51609 0.65165 0.79239 Eigenvalues --- 0.97611 0.990561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 Iteration 1 RMS(Cart)= 0.12938614 RMS(Int)= 0.00383008 Iteration 2 RMS(Cart)= 0.00709259 RMS(Int)= 0.00005002 Iteration 3 RMS(Cart)= 0.00001137 RMS(Int)= 0.00004952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004952 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99938 -0.00064 0.00000 0.00237 0.00237 3.00175 R2 2.33162 0.00041 0.00000 -0.00190 -0.00190 2.32973 R3 2.41285 0.00149 0.00000 0.00491 0.00491 2.41775 R4 2.88841 -0.00374 0.00000 -0.00345 -0.00345 2.88496 R5 2.07789 0.00012 0.00000 -0.00033 -0.00033 2.07755 R6 2.07279 -0.00012 0.00000 -0.00067 -0.00067 2.07212 R7 2.90297 -0.00294 0.00000 -0.00408 -0.00408 2.89889 R8 2.83717 0.00014 0.00000 -0.00096 -0.00096 2.83621 R9 2.86215 -0.00096 0.00000 0.01333 0.01333 2.87548 R10 2.83592 -0.00007 0.00000 -0.00270 -0.00270 2.83322 R11 2.88475 -0.00264 0.00000 0.00381 0.00381 2.88857 R12 2.72005 0.00109 0.00000 0.00411 0.00411 2.72416 R13 2.07699 -0.00098 0.00000 -0.00296 -0.00296 2.07403 R14 2.06640 0.00103 0.00000 -0.00915 -0.00915 2.05724 R15 2.06651 0.00011 0.00000 0.00093 0.00093 2.06745 R16 1.83381 -0.00002 0.00000 -0.00068 -0.00068 1.83314 R17 2.06244 -0.00007 0.00000 0.00036 0.00036 2.06280 R18 2.06129 0.00007 0.00000 0.00009 0.00009 2.06138 R19 2.06396 0.00006 0.00000 -0.00023 -0.00023 2.06373 R20 2.07635 -0.00143 0.00000 0.00304 0.00304 2.07939 R21 2.06360 -0.00025 0.00000 -0.00036 -0.00036 2.06324 R22 2.05846 -0.00030 0.00000 -0.00022 -0.00022 2.05823 R23 2.06476 0.00015 0.00000 -0.00050 -0.00050 2.06426 R24 2.06295 -0.00034 0.00000 -0.00055 -0.00055 2.06239 R25 2.05985 0.00015 0.00000 -0.00073 -0.00073 2.05912 A1 2.00883 0.00112 0.00000 0.00668 0.00668 2.01550 A2 2.01804 -0.00281 0.00000 -0.00472 -0.00472 2.01331 A3 2.25611 0.00172 0.00000 -0.00191 -0.00191 2.25421 A4 1.98535 -0.01100 0.00000 -0.02932 -0.02934 1.95601 A5 1.90766 0.00379 0.00000 0.00725 0.00719 1.91485 A6 1.87656 0.00333 0.00000 0.00613 0.00613 1.88269 A7 1.91638 0.00260 0.00000 0.00465 0.00460 1.92098 A8 1.91066 0.00317 0.00000 0.00775 0.00772 1.91839 A9 1.86293 -0.00133 0.00000 0.00566 0.00558 1.86851 A10 1.86713 0.00073 0.00000 0.00018 0.00012 1.86725 A11 1.94146 -0.00257 0.00000 -0.01650 -0.01651 1.92495 A12 1.92792 0.00083 0.00000 0.00421 0.00425 1.93216 A13 1.88832 -0.00001 0.00000 -0.00178 -0.00186 1.88646 A14 1.91535 -0.00041 0.00000 0.00279 0.00278 1.91813 A15 1.92237 0.00139 0.00000 0.01080 0.01081 1.93318 A16 1.91014 -0.00636 0.00000 -0.00815 -0.00814 1.90200 A17 2.00035 0.00452 0.00000 0.01224 0.01223 2.01258 A18 1.86928 -0.00067 0.00000 -0.00727 -0.00724 1.86204 A19 1.86471 0.00131 0.00000 -0.00438 -0.00436 1.86035 A20 1.91855 0.00243 0.00000 0.01212 0.01210 1.93065 A21 1.90051 -0.00116 0.00000 -0.00389 -0.00387 1.89664 A22 2.02285 -0.00133 0.00000 -0.01079 -0.01081 2.01204 A23 1.84482 -0.00198 0.00000 -0.03586 -0.03571 1.80910 A24 1.84814 0.00247 0.00000 0.01469 0.01474 1.86288 A25 1.85800 0.00110 0.00000 0.02551 0.02522 1.88322 A26 1.92361 -0.00089 0.00000 -0.00770 -0.00773 1.91589 A27 1.96803 0.00059 0.00000 0.01338 0.01340 1.98143 A28 1.86433 0.00009 0.00000 0.00166 0.00166 1.86599 A29 1.90004 -0.00017 0.00000 0.00206 0.00206 1.90210 A30 1.88976 0.00003 0.00000 -0.00207 -0.00208 1.88769 A31 1.90643 0.00001 0.00000 -0.00018 -0.00019 1.90625 A32 1.91941 -0.00003 0.00000 0.00223 0.00223 1.92164 A33 1.92102 0.00006 0.00000 0.00053 0.00053 1.92155 A34 1.92665 0.00009 0.00000 -0.00256 -0.00256 1.92409 A35 1.87862 -0.00123 0.00000 -0.00637 -0.00637 1.87225 A36 1.88477 0.00068 0.00000 -0.00363 -0.00364 1.88113 A37 1.89559 0.00117 0.00000 0.00165 0.00164 1.89724 A38 1.96949 -0.00016 0.00000 0.01370 0.01371 1.98320 A39 1.91943 0.00008 0.00000 -0.00091 -0.00091 1.91851 A40 1.91400 -0.00048 0.00000 -0.00482 -0.00482 1.90918 A41 1.90318 -0.00001 0.00000 -0.00074 -0.00075 1.90243 A42 1.89857 -0.00010 0.00000 -0.00002 -0.00002 1.89855 A43 1.89328 -0.00032 0.00000 0.00579 0.00579 1.89907 A44 1.92232 0.00007 0.00000 0.00164 0.00164 1.92396 A45 1.93602 0.00053 0.00000 0.00420 0.00419 1.94020 A46 1.90984 -0.00019 0.00000 -0.01082 -0.01081 1.89903 D1 -2.68556 -0.00027 0.00000 0.01303 0.01302 -2.67254 D2 1.44895 0.00125 0.00000 0.02219 0.02221 1.47116 D3 -0.56693 -0.00093 0.00000 0.00846 0.00845 -0.55848 D4 0.47597 -0.00149 0.00000 0.01056 0.01055 0.48652 D5 -1.67270 0.00003 0.00000 0.01972 0.01974 -1.65296 D6 2.59460 -0.00215 0.00000 0.00600 0.00598 2.60058 D7 -1.15560 0.00013 0.00000 -0.02810 -0.02814 -1.18373 D8 3.03364 0.00007 0.00000 -0.02469 -0.02471 3.00893 D9 0.92353 -0.00083 0.00000 -0.02228 -0.02228 0.90125 D10 0.98831 -0.00080 0.00000 -0.03602 -0.03604 0.95227 D11 -1.10564 -0.00086 0.00000 -0.03261 -0.03261 -1.13825 D12 3.06744 -0.00177 0.00000 -0.03020 -0.03018 3.03726 D13 3.02807 0.00094 0.00000 -0.02195 -0.02196 3.00611 D14 0.93412 0.00088 0.00000 -0.01855 -0.01853 0.91559 D15 -1.17599 -0.00003 0.00000 -0.01614 -0.01610 -1.19209 D16 -2.92044 -0.00027 0.00000 -0.06592 -0.06606 -2.98650 D17 -0.86759 -0.00104 0.00000 -0.06513 -0.06500 -0.93259 D18 1.22432 -0.00013 0.00000 -0.06016 -0.06019 1.16413 D19 -0.86162 -0.00125 0.00000 -0.07707 -0.07718 -0.93880 D20 1.19124 -0.00202 0.00000 -0.07628 -0.07613 1.11511 D21 -3.00004 -0.00111 0.00000 -0.07131 -0.07132 -3.07136 D22 1.27884 -0.00067 0.00000 -0.07175 -0.07188 1.20697 D23 -2.95149 -0.00144 0.00000 -0.07096 -0.07082 -3.02231 D24 -0.85957 -0.00054 0.00000 -0.06599 -0.06601 -0.92559 D25 -0.95698 -0.00124 0.00000 -0.00610 -0.00612 -0.96309 D26 1.12935 -0.00135 0.00000 -0.00344 -0.00346 1.12589 D27 -3.05507 -0.00122 0.00000 -0.00788 -0.00789 -3.06297 D28 -3.05023 0.00140 0.00000 0.01429 0.01430 -3.03593 D29 -0.96390 0.00129 0.00000 0.01695 0.01696 -0.94695 D30 1.13486 0.00142 0.00000 0.01251 0.01252 1.14738 D31 1.13501 -0.00004 0.00000 0.00061 0.00062 1.13562 D32 -3.06185 -0.00015 0.00000 0.00327 0.00328 -3.05857 D33 -0.96309 -0.00001 0.00000 -0.00117 -0.00116 -0.96425 D34 -0.67064 0.00016 0.00000 0.07104 0.07100 -0.59964 D35 -2.80185 0.00067 0.00000 0.06041 0.06037 -2.74148 D36 1.40684 0.00021 0.00000 0.06729 0.06725 1.47410 D37 1.37533 -0.00042 0.00000 0.06078 0.06080 1.43613 D38 -0.75588 0.00009 0.00000 0.05015 0.05017 -0.70571 D39 -2.83036 -0.00037 0.00000 0.05703 0.05705 -2.77332 D40 -2.81430 -0.00011 0.00000 0.06947 0.06949 -2.74481 D41 1.33768 0.00040 0.00000 0.05883 0.05886 1.39653 D42 -0.73681 -0.00006 0.00000 0.06571 0.06573 -0.67108 D43 -3.05863 0.00090 0.00000 0.03636 0.03634 -3.02229 D44 1.12771 0.00087 0.00000 0.03482 0.03481 1.16252 D45 -0.94832 0.00134 0.00000 0.04450 0.04449 -0.90383 D46 1.17007 -0.00025 0.00000 0.03190 0.03191 1.20198 D47 -0.92678 -0.00027 0.00000 0.03037 0.03038 -0.89640 D48 -3.00281 0.00019 0.00000 0.04005 0.04006 -2.96274 D49 -0.90705 -0.00084 0.00000 0.02574 0.02574 -0.88131 D50 -3.00390 -0.00086 0.00000 0.02421 0.02421 -2.97969 D51 1.20326 -0.00039 0.00000 0.03389 0.03390 1.23716 D52 2.58552 -0.00449 0.00000 -0.11543 -0.11555 2.46998 D53 0.54000 -0.00199 0.00000 -0.08196 -0.08187 0.45812 D54 -1.59961 -0.00287 0.00000 -0.10968 -0.10973 -1.70934 D55 -1.52245 -0.00201 0.00000 -0.10823 -0.10832 -1.63077 D56 2.71521 0.00048 0.00000 -0.07477 -0.07464 2.64056 D57 0.57560 -0.00039 0.00000 -0.10249 -0.10250 0.47310 D58 0.53711 -0.00135 0.00000 -0.10888 -0.10896 0.42815 D59 -1.50842 0.00115 0.00000 -0.07541 -0.07529 -1.58370 D60 2.63516 0.00027 0.00000 -0.10313 -0.10314 2.53202 D61 -0.74795 -0.00183 0.00000 0.00293 0.00292 -0.74502 D62 -2.86698 0.00243 0.00000 0.00868 0.00869 -2.85829 D63 1.34487 -0.00056 0.00000 -0.00115 -0.00115 1.34372 Item Value Threshold Converged? Maximum Force 0.011005 0.002500 NO RMS Force 0.001745 0.001667 NO Maximum Displacement 0.482532 0.010000 NO RMS Displacement 0.130586 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588459 0.000000 3 N 4.060805 3.785051 0.000000 4 O 1.232838 2.393324 5.284444 0.000000 5 O 1.279420 2.429124 3.330100 2.269091 0.000000 6 C 2.583859 1.526653 2.587000 3.646723 2.791142 7 C 3.085044 2.486937 1.534026 4.297673 2.733938 8 O 3.895514 2.508122 3.286035 4.828002 4.226768 9 C 4.860715 4.796346 1.500856 6.059701 3.923692 10 C 3.802614 3.988674 1.521636 4.910337 2.907270 11 C 5.212297 4.605412 1.499275 6.412412 4.669892 12 H 2.215846 1.099394 4.171258 2.877319 2.981639 13 H 2.189636 1.096518 4.658834 2.527096 3.257180 14 H 2.701557 2.120728 2.644344 3.693524 2.769999 15 H 2.553353 2.458141 2.080104 3.741032 2.003094 16 H 3.920512 3.048147 2.125252 5.075444 3.702557 17 H 4.021633 2.555525 4.165987 4.754579 4.601110 18 H 5.315104 5.019399 2.123660 6.512378 4.534678 19 H 4.441173 4.691722 2.112543 5.564332 3.374873 20 H 5.744475 5.744823 2.127052 6.929876 4.727463 21 H 2.933191 3.483776 2.126135 3.984259 1.899836 22 H 4.746475 5.055892 2.126529 5.811328 3.712319 23 H 3.997815 4.012716 2.136489 5.022577 3.369888 24 H 5.952601 5.521112 2.123096 7.136426 5.272326 25 H 5.769986 5.001596 2.119526 6.981812 5.286421 26 H 5.043039 4.249120 2.118623 6.173288 4.733000 6 7 8 9 10 6 C 0.000000 7 C 1.528565 0.000000 8 O 1.441565 2.381796 0.000000 9 C 3.844866 2.439465 4.546992 0.000000 10 C 2.997537 2.507510 3.995419 2.446615 0.000000 11 C 3.143115 2.495468 3.209244 2.456074 2.486105 12 H 2.165862 2.681239 2.826248 4.951187 4.667417 13 H 2.161818 3.442685 2.730687 5.794703 4.744815 14 H 1.097529 2.173155 2.072588 4.052254 2.514573 15 H 2.131808 1.088647 3.266055 2.518066 2.683943 16 H 2.159832 1.094045 2.402854 2.683467 3.430271 17 H 1.957744 3.206982 0.970053 5.465425 4.685435 18 H 4.097346 2.607146 4.559320 1.091585 3.398267 19 H 4.050422 2.675258 5.008327 1.090836 2.601096 20 H 4.686962 3.400211 5.314177 1.092081 2.715075 21 H 2.908328 2.518758 4.181350 2.844806 1.100365 22 H 4.069473 3.406552 4.989145 2.499072 1.091819 23 H 2.911008 2.936290 3.727811 3.362579 1.089170 24 H 4.073838 3.437432 4.205663 2.757621 2.637133 25 H 3.601748 2.770499 3.405036 2.610514 3.421428 26 H 2.722854 2.649148 2.514141 3.390693 2.799870 11 12 13 14 15 11 C 0.000000 12 H 4.997782 0.000000 13 H 5.290577 1.765857 0.000000 14 H 3.135142 3.042205 2.504849 0.000000 15 H 3.379282 2.548751 3.539197 2.686412 0.000000 16 H 2.637720 2.899658 3.935142 3.011851 1.825644 17 H 4.098181 2.925751 2.368627 2.411236 3.959202 18 H 2.724918 4.957326 6.025386 4.544355 2.783062 19 H 3.391448 4.818063 5.743290 4.254122 2.283528 20 H 2.648333 5.986958 6.699291 4.719232 3.548690 21 H 3.383827 4.171834 4.283162 2.492193 2.282136 22 H 2.869926 5.691947 5.828773 3.582655 3.505739 23 H 2.556540 4.847968 4.551705 2.117002 3.341502 24 H 1.092360 5.993972 6.187980 3.854010 4.187358 25 H 1.091370 5.174979 5.718868 3.874974 3.672977 26 H 1.089642 4.752407 4.740365 2.602555 3.651786 16 17 18 19 20 16 H 0.000000 17 H 3.287016 0.000000 18 H 2.387968 5.507592 0.000000 19 H 3.102247 5.857748 1.788848 0.000000 20 H 3.647620 6.236811 1.789811 1.790781 0.000000 21 H 3.569115 4.770946 3.759362 2.582522 3.333566 22 H 4.212076 5.715238 3.556514 2.652794 2.328086 23 H 3.837233 4.288464 4.212480 3.656107 3.563982 24 H 3.670589 5.040495 3.199505 3.702093 2.499299 25 H 2.461252 4.337501 2.423272 3.637057 2.857789 26 H 2.847598 3.288711 3.649935 4.206751 3.684989 21 22 23 24 25 21 H 0.000000 22 H 1.834649 0.000000 23 H 1.792724 1.779855 0.000000 24 H 3.694348 2.617026 2.660312 0.000000 25 H 4.213251 3.761866 3.616831 1.791367 0.000000 26 H 3.614022 3.406118 2.467004 1.800028 1.773452 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349658 -0.604972 -0.015263 2 6 0 1.862550 0.876056 -0.319375 3 7 0 -1.703323 -0.353295 -0.003371 4 8 0 3.564821 -0.742003 0.141233 5 8 0 1.426569 -1.490431 0.012742 6 6 0 0.424381 1.111693 0.135394 7 6 0 -0.515586 0.281157 -0.738209 8 8 0 -0.033118 2.476108 0.050691 9 6 0 -2.366858 -1.290520 -0.969756 10 6 0 -1.214341 -1.168282 1.184934 11 6 0 -2.676716 0.698242 0.437765 12 1 0 1.956939 1.084008 -1.394788 13 1 0 2.536918 1.565796 0.202007 14 1 0 0.367517 0.786405 1.182067 15 1 0 0.043437 -0.575500 -1.110748 16 1 0 -0.934147 0.907900 -1.531262 17 1 0 0.688416 3.036461 0.376877 18 1 0 -2.627290 -0.740398 -1.875901 19 1 0 -1.663075 -2.089866 -1.205677 20 1 0 -3.267122 -1.703339 -0.509598 21 1 0 -0.248240 -1.612148 0.901323 22 1 0 -1.982739 -1.906998 1.421430 23 1 0 -1.080757 -0.500674 2.035078 24 1 0 -3.444658 0.233356 1.060176 25 1 0 -3.129906 1.150448 -0.446101 26 1 0 -2.136733 1.467976 0.988443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6388778 0.7384167 0.5797855 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 696.0340417974 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.130445901 A.U. after 13 cycles Convg = 0.5518D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012989554 RMS 0.002005028 Step number 35 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.30D-01 RLast= 4.37D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00245 0.00308 0.00350 0.00382 0.00431 Eigenvalues --- 0.00761 0.01046 0.01941 0.03870 0.04421 Eigenvalues --- 0.04605 0.04839 0.05066 0.05237 0.05392 Eigenvalues --- 0.05694 0.05778 0.05809 0.05907 0.05956 Eigenvalues --- 0.06053 0.06180 0.06516 0.07039 0.08371 Eigenvalues --- 0.08997 0.09601 0.12672 0.13593 0.15022 Eigenvalues --- 0.15515 0.15918 0.15946 0.16044 0.16067 Eigenvalues --- 0.16084 0.16235 0.16330 0.16583 0.16814 Eigenvalues --- 0.18017 0.20053 0.22486 0.24179 0.26276 Eigenvalues --- 0.26995 0.28034 0.31408 0.31683 0.32018 Eigenvalues --- 0.33399 0.34111 0.34225 0.34274 0.34330 Eigenvalues --- 0.34376 0.34397 0.34402 0.34437 0.34470 Eigenvalues --- 0.34596 0.34702 0.34848 0.35125 0.36443 Eigenvalues --- 0.36670 0.41139 0.51600 0.64075 0.82986 Eigenvalues --- 0.97680 1.033471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.06117 2.78472 -2.43709 0.09124 0.25173 DIIS coeff's: 0.20181 -0.18646 -0.15281 0.40722 -0.09294 DIIS coeff's: -0.06508 -1.10616 2.07465 -1.33902 0.50704 Cosine: 0.861 > 0.000 Length: 2.854 GDIIS step was calculated using 15 of the last 25 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.14173552 RMS(Int)= 0.00442302 Iteration 2 RMS(Cart)= 0.00832984 RMS(Int)= 0.00007879 Iteration 3 RMS(Cart)= 0.00001626 RMS(Int)= 0.00007820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007820 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00175 0.00078 0.00031 0.00056 0.00087 3.00262 R2 2.32973 -0.00049 0.00167 -0.00016 0.00151 2.33124 R3 2.41775 -0.00225 -0.00382 -0.00079 -0.00461 2.41314 R4 2.88496 0.00506 0.00061 0.00039 0.00101 2.88596 R5 2.07755 0.00004 -0.00021 0.00015 -0.00006 2.07749 R6 2.07212 -0.00015 0.00120 -0.00046 0.00074 2.07286 R7 2.89889 0.00342 0.00391 0.00004 0.00395 2.90284 R8 2.83621 -0.00024 0.00021 0.00032 0.00053 2.83674 R9 2.87548 -0.00069 -0.01046 0.00054 -0.00992 2.86556 R10 2.83322 -0.00024 0.00264 0.00010 0.00274 2.83596 R11 2.88857 -0.00037 -0.00274 -0.00032 -0.00306 2.88551 R12 2.72416 -0.00110 -0.00044 0.00020 -0.00024 2.72392 R13 2.07403 0.00009 0.00154 0.00024 0.00179 2.07581 R14 2.05724 0.00105 0.00700 -0.00060 0.00641 2.06365 R15 2.06745 -0.00021 -0.00053 0.00017 -0.00037 2.06708 R16 1.83314 0.00020 0.00083 -0.00041 0.00042 1.83355 R17 2.06280 -0.00007 -0.00037 0.00007 -0.00030 2.06250 R18 2.06138 -0.00003 -0.00014 0.00003 -0.00011 2.06127 R19 2.06373 0.00003 0.00033 -0.00005 0.00027 2.06401 R20 2.07939 -0.00041 -0.00412 0.00049 -0.00363 2.07576 R21 2.06324 0.00032 0.00025 0.00007 0.00031 2.06355 R22 2.05823 0.00006 0.00012 -0.00018 -0.00006 2.05817 R23 2.06426 0.00003 0.00031 -0.00016 0.00015 2.06442 R24 2.06239 0.00040 0.00022 -0.00003 0.00019 2.06258 R25 2.05912 0.00034 -0.00048 0.00042 -0.00006 2.05906 A1 2.01550 -0.00152 -0.00456 -0.00010 -0.00463 2.01088 A2 2.01331 0.00390 0.00145 -0.00067 0.00082 2.01413 A3 2.25421 -0.00241 0.00300 0.00080 0.00384 2.25805 A4 1.95601 0.01299 0.01440 0.00007 0.01451 1.97052 A5 1.91485 -0.00454 -0.00070 -0.00048 -0.00118 1.91367 A6 1.88269 -0.00382 -0.00506 -0.00040 -0.00542 1.87726 A7 1.92098 -0.00270 -0.00150 0.00074 -0.00077 1.92021 A8 1.91839 -0.00407 -0.00534 -0.00006 -0.00528 1.91310 A9 1.86851 0.00161 -0.00293 0.00009 -0.00282 1.86569 A10 1.86725 -0.00074 -0.00028 0.00099 0.00089 1.86814 A11 1.92495 0.00323 0.01159 0.00075 0.01240 1.93734 A12 1.93216 -0.00131 -0.00244 -0.00122 -0.00372 1.92845 A13 1.88646 -0.00050 0.00326 -0.00014 0.00326 1.88972 A14 1.91813 0.00108 -0.00307 0.00044 -0.00263 1.91551 A15 1.93318 -0.00171 -0.00896 -0.00073 -0.00975 1.92344 A16 1.90200 0.00662 0.00506 -0.00044 0.00461 1.90661 A17 2.01258 -0.00398 -0.00673 -0.00059 -0.00720 2.00539 A18 1.86204 0.00050 0.00520 0.00036 0.00549 1.86753 A19 1.86035 -0.00248 0.00424 -0.00011 0.00418 1.86454 A20 1.93065 -0.00203 -0.00865 0.00024 -0.00866 1.92199 A21 1.89664 0.00129 0.00039 0.00057 0.00098 1.89762 A22 2.01204 0.00157 0.00773 -0.00016 0.00775 2.01979 A23 1.80910 0.00344 0.02959 0.00077 0.03043 1.83953 A24 1.86288 -0.00325 -0.01164 0.00004 -0.01172 1.85116 A25 1.88322 -0.00224 -0.01835 -0.00058 -0.01846 1.86476 A26 1.91589 0.00065 0.00614 -0.00112 0.00502 1.92090 A27 1.98143 0.00002 -0.01330 0.00123 -0.01230 1.96913 A28 1.86599 -0.00034 -0.00058 -0.00000 -0.00058 1.86540 A29 1.90210 -0.00018 -0.00207 -0.00018 -0.00223 1.89986 A30 1.88769 0.00035 0.00158 0.00047 0.00207 1.88976 A31 1.90625 -0.00007 0.00043 0.00017 0.00061 1.90686 A32 1.92164 -0.00005 -0.00239 0.00030 -0.00208 1.91956 A33 1.92155 0.00005 0.00022 -0.00017 0.00005 1.92160 A34 1.92409 -0.00009 0.00215 -0.00058 0.00159 1.92567 A35 1.87225 0.00121 0.00717 -0.00012 0.00706 1.87932 A36 1.88113 -0.00046 0.00263 -0.00004 0.00260 1.88373 A37 1.89724 -0.00059 -0.00370 0.00017 -0.00350 1.89374 A38 1.98320 0.00014 -0.01208 0.00008 -0.01201 1.97119 A39 1.91851 -0.00044 -0.00103 0.00070 -0.00028 1.91823 A40 1.90918 0.00011 0.00713 -0.00079 0.00636 1.91554 A41 1.90243 0.00017 -0.00054 0.00050 -0.00004 1.90240 A42 1.89855 0.00025 -0.00050 -0.00035 -0.00085 1.89770 A43 1.89907 -0.00077 -0.00348 -0.00042 -0.00390 1.89517 A44 1.92396 -0.00011 -0.00139 -0.00014 -0.00152 1.92244 A45 1.94020 0.00012 -0.00276 0.00054 -0.00222 1.93798 A46 1.89903 0.00034 0.00862 -0.00015 0.00848 1.90750 D1 -2.67254 0.00069 -0.01081 0.00147 -0.00928 -2.68181 D2 1.47116 -0.00152 -0.01827 0.00080 -0.01748 1.45367 D3 -0.55848 0.00114 -0.01162 0.00117 -0.01050 -0.56898 D4 0.48652 0.00189 -0.01110 -0.00008 -0.01111 0.47541 D5 -1.65296 -0.00032 -0.01857 -0.00074 -0.01932 -1.67228 D6 2.60058 0.00234 -0.01191 -0.00037 -0.01234 2.58824 D7 -1.18373 -0.00072 0.01187 -0.00040 0.01142 -1.17231 D8 3.00893 0.00023 0.00696 0.00047 0.00742 3.01635 D9 0.90125 0.00072 0.00679 -0.00015 0.00674 0.90799 D10 0.95227 0.00050 0.01998 -0.00043 0.01948 0.97175 D11 -1.13825 0.00144 0.01506 0.00044 0.01548 -1.12277 D12 3.03726 0.00194 0.01489 -0.00018 0.01479 3.05205 D13 3.00611 -0.00161 0.01241 0.00010 0.01242 3.01853 D14 0.91559 -0.00066 0.00749 0.00096 0.00842 0.92401 D15 -1.19209 -0.00017 0.00732 0.00035 0.00774 -1.18435 D16 -2.98650 -0.00016 0.06632 -0.00206 0.06440 -2.92210 D17 -0.93259 0.00019 0.06894 -0.00234 0.06638 -0.86620 D18 1.16413 0.00041 0.06219 -0.00055 0.06172 1.22585 D19 -0.93880 0.00055 0.07667 -0.00126 0.07555 -0.86325 D20 1.11511 0.00091 0.07930 -0.00154 0.07753 1.19264 D21 -3.07136 0.00113 0.07255 0.00025 0.07287 -2.99849 D22 1.20697 -0.00028 0.07150 -0.00250 0.06914 1.27611 D23 -3.02231 0.00008 0.07412 -0.00279 0.07112 -2.95119 D24 -0.92559 0.00030 0.06737 -0.00099 0.06646 -0.85913 D25 -0.96309 0.00151 0.01064 -0.00408 0.00658 -0.95652 D26 1.12589 0.00154 0.00753 -0.00355 0.00400 1.12989 D27 -3.06297 0.00160 0.01135 -0.00387 0.00750 -3.05547 D28 -3.03593 -0.00164 -0.00487 -0.00543 -0.01029 -3.04622 D29 -0.94695 -0.00160 -0.00798 -0.00489 -0.01286 -0.95981 D30 1.14738 -0.00155 -0.00415 -0.00521 -0.00936 1.13802 D31 1.13562 0.00010 0.00589 -0.00472 0.00115 1.13678 D32 -3.05857 0.00014 0.00278 -0.00418 -0.00143 -3.06000 D33 -0.96425 0.00020 0.00660 -0.00450 0.00208 -0.96217 D34 -0.59964 -0.00004 -0.06696 -0.00152 -0.06838 -0.66802 D35 -2.74148 -0.00065 -0.05813 -0.00153 -0.05959 -2.80107 D36 1.47410 -0.00020 -0.06610 -0.00066 -0.06669 1.40741 D37 1.43613 0.00057 -0.05841 -0.00000 -0.05845 1.37768 D38 -0.70571 -0.00004 -0.04959 -0.00001 -0.04966 -0.75537 D39 -2.77332 0.00041 -0.05755 0.00086 -0.05676 -2.83007 D40 -2.74481 0.00056 -0.06547 0.00002 -0.06546 -2.81027 D41 1.39653 -0.00005 -0.05665 0.00001 -0.05667 1.33986 D42 -0.67108 0.00039 -0.06462 0.00088 -0.06377 -0.73484 D43 -3.02229 -0.00096 -0.01591 0.00024 -0.01565 -3.03793 D44 1.16252 -0.00108 -0.01362 0.00032 -0.01328 1.14924 D45 -0.90383 -0.00119 -0.02170 0.00094 -0.02074 -0.92457 D46 1.20198 0.00007 -0.01234 -0.00050 -0.01286 1.18912 D47 -0.89640 -0.00004 -0.01005 -0.00042 -0.01050 -0.90690 D48 -2.96274 -0.00015 -0.01813 0.00020 -0.01796 -2.98070 D49 -0.88131 0.00107 -0.00902 -0.00015 -0.00917 -0.89047 D50 -2.97969 0.00096 -0.00673 -0.00008 -0.00680 -2.98649 D51 1.23716 0.00085 -0.01482 0.00055 -0.01426 1.22289 D52 2.46998 0.00544 0.14914 0.00022 0.14940 2.61938 D53 0.45812 0.00175 0.11973 -0.00026 0.11944 0.57756 D54 -1.70934 0.00278 0.14396 -0.00068 0.14330 -1.56604 D55 -1.63077 0.00304 0.14690 -0.00084 0.14606 -1.48470 D56 2.64056 -0.00065 0.11749 -0.00132 0.11610 2.75666 D57 0.47310 0.00038 0.14172 -0.00174 0.13997 0.61307 D58 0.42815 0.00205 0.14505 -0.00009 0.14501 0.57316 D59 -1.58370 -0.00164 0.11564 -0.00057 0.11505 -1.46866 D60 2.53202 -0.00061 0.13988 -0.00099 0.13891 2.67093 D61 -0.74502 0.00168 0.00551 0.00119 0.00666 -0.73836 D62 -2.85829 -0.00243 0.00006 0.00221 0.00231 -2.85598 D63 1.34372 0.00065 0.00801 0.00169 0.00970 1.35342 Item Value Threshold Converged? Maximum Force 0.012990 0.002500 NO RMS Force 0.002005 0.001667 NO Maximum Displacement 0.509735 0.010000 NO RMS Displacement 0.142103 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588919 0.000000 3 N 4.203389 3.837523 0.000000 4 O 1.233637 2.390946 5.431161 0.000000 5 O 1.276979 2.428179 3.523812 2.269659 0.000000 6 C 2.597238 1.527185 2.593730 3.657377 2.807581 7 C 3.098206 2.490132 1.536115 4.309600 2.754161 8 O 3.901920 2.502745 3.210590 4.827701 4.241571 9 C 4.925271 4.821984 1.501137 6.131597 4.010442 10 C 4.116656 4.118508 1.516389 5.246808 3.316161 11 C 5.366086 4.646075 1.500725 6.569895 4.885134 12 H 2.215356 1.099362 4.207943 2.866737 2.987660 13 H 2.186208 1.096908 4.693919 2.520451 3.250554 14 H 2.727340 2.126026 2.682085 3.721496 2.794884 15 H 2.539847 2.480503 2.107840 3.737856 1.947868 16 H 3.849654 2.984392 2.118030 4.993483 3.650609 17 H 4.020990 2.545053 4.108419 4.745616 4.608065 18 H 5.285398 4.998299 2.122156 6.477804 4.511395 19 H 4.489555 4.727283 2.114265 5.627062 3.415986 20 H 5.864329 5.788237 2.127850 7.064612 4.888397 21 H 3.309984 3.684822 2.125457 4.378772 2.376908 22 H 5.084915 5.192619 2.124002 6.190042 4.150355 23 H 4.315269 4.106592 2.129299 5.370148 3.781016 24 H 6.163720 5.587882 2.124398 7.363733 5.554521 25 H 5.831840 4.990703 2.120246 7.036672 5.401387 26 H 5.224491 4.303000 2.117015 6.358979 4.973164 6 7 8 9 10 6 C 0.000000 7 C 1.526945 0.000000 8 O 1.441438 2.384078 0.000000 9 C 3.843044 2.442181 4.524551 0.000000 10 C 2.980845 2.515698 3.836354 2.445464 0.000000 11 C 3.188534 2.495168 3.126993 2.455225 2.474582 12 H 2.165744 2.694134 2.812238 4.990445 4.801130 13 H 2.158724 3.443224 2.722171 5.810250 4.830085 14 H 1.098474 2.166163 2.073896 4.043607 2.481747 15 H 2.119058 1.092037 3.283267 2.518944 2.761641 16 H 2.161911 1.093852 2.453646 2.708615 3.424881 17 H 1.957391 3.207902 0.970275 5.446921 4.551466 18 H 4.104861 2.604454 4.594435 1.091427 3.395114 19 H 4.028966 2.681499 4.988035 1.090776 2.609804 20 H 4.690064 3.403000 5.263227 1.092226 2.711410 21 H 2.920286 2.560783 4.095461 2.817762 1.098443 22 H 4.054600 3.423389 4.818110 2.520388 1.091985 23 H 2.856493 2.908941 3.477199 3.367925 1.089138 24 H 4.116713 3.438880 4.098092 2.750034 2.628244 25 H 3.648227 2.762042 3.395187 2.612892 3.411831 26 H 2.786463 2.653141 2.393266 3.389785 2.777543 11 12 13 14 15 11 C 0.000000 12 H 4.959966 0.000000 13 H 5.328998 1.764301 0.000000 14 H 3.302207 3.046528 2.503223 0.000000 15 H 3.394179 2.637452 3.553192 2.621148 0.000000 16 H 2.596189 2.808247 3.888242 3.034343 1.820915 17 H 4.041523 2.901532 2.354480 2.415938 3.974328 18 H 2.721955 4.932605 6.011531 4.558752 2.747746 19 H 3.392333 4.916099 5.760247 4.174249 2.293230 20 H 2.646206 6.029154 6.729150 4.734085 3.560216 21 H 3.387487 4.418782 4.429763 2.399081 2.395916 22 H 2.830929 5.838273 5.918765 3.553737 3.601029 23 H 2.560833 4.914241 4.601417 2.103018 3.381912 24 H 1.092441 5.983234 6.247966 4.018209 4.211714 25 H 1.091469 5.071100 5.720528 4.036861 3.657042 26 H 1.089607 4.707307 4.793126 2.833253 3.676651 16 17 18 19 20 16 H 0.000000 17 H 3.316507 0.000000 18 H 2.416589 5.536948 0.000000 19 H 3.145836 5.838421 1.787369 0.000000 20 H 3.661269 6.194726 1.789831 1.791842 0.000000 21 H 3.608564 4.706108 3.742226 2.552967 3.292973 22 H 4.215898 5.564960 3.570821 2.703933 2.338309 23 H 3.786057 4.065663 4.210430 3.660586 3.585389 24 H 3.633831 4.960451 3.188391 3.697926 2.488538 25 H 2.412893 4.335618 2.422697 3.638793 2.861760 26 H 2.800273 3.208519 3.651904 4.206968 3.679860 21 22 23 24 25 21 H 0.000000 22 H 1.825944 0.000000 23 H 1.790942 1.783965 0.000000 24 H 3.685904 2.565388 2.694807 0.000000 25 H 4.215899 3.734336 3.616457 1.790566 0.000000 26 H 3.626367 3.348864 2.443972 1.798696 1.778870 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.446407 -0.573490 -0.014428 2 6 0 1.871525 0.877874 -0.310600 3 7 0 -1.751125 -0.351734 -0.008842 4 8 0 3.671037 -0.636239 0.120490 5 8 0 1.577344 -1.507979 0.031774 6 6 0 0.425586 1.049760 0.149846 7 6 0 -0.482368 0.166395 -0.702707 8 8 0 -0.087108 2.393322 0.051213 9 6 0 -2.325543 -1.425136 -0.887059 10 6 0 -1.421879 -0.965171 1.338276 11 6 0 -2.749431 0.756536 0.156376 12 1 0 1.952706 1.095383 -1.385168 13 1 0 2.512093 1.600160 0.210152 14 1 0 0.383226 0.732391 1.200621 15 1 0 0.093313 -0.725732 -0.958140 16 1 0 -0.823006 0.718172 -1.583627 17 1 0 0.615011 2.986341 0.362325 18 1 0 -2.475380 -1.018614 -1.888808 19 1 0 -1.616655 -2.253372 -0.923068 20 1 0 -3.278628 -1.759142 -0.471097 21 1 0 -0.472884 -1.508485 1.234378 22 1 0 -2.253468 -1.612068 1.625353 23 1 0 -1.311817 -0.162367 2.066022 24 1 0 -3.594195 0.389597 0.743877 25 1 0 -3.088049 1.073408 -0.831670 26 1 0 -2.260368 1.593035 0.654706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6958692 0.6991398 0.5619287 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 691.6013784054 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.129484434 A.U. after 13 cycles Convg = 0.5366D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007078047 RMS 0.001346170 Step number 36 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.27D+01 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00278 0.00344 0.00350 0.00413 0.00437 Eigenvalues --- 0.00768 0.01041 0.01839 0.03972 0.04543 Eigenvalues --- 0.04663 0.04915 0.05096 0.05155 0.05570 Eigenvalues --- 0.05702 0.05787 0.05863 0.05903 0.05946 Eigenvalues --- 0.06035 0.06187 0.06536 0.07153 0.08539 Eigenvalues --- 0.09237 0.09800 0.13194 0.14146 0.15160 Eigenvalues --- 0.15701 0.15913 0.15961 0.16045 0.16070 Eigenvalues --- 0.16088 0.16314 0.16462 0.16692 0.16870 Eigenvalues --- 0.18111 0.20095 0.22223 0.24084 0.26276 Eigenvalues --- 0.27183 0.28798 0.31340 0.31658 0.32663 Eigenvalues --- 0.33096 0.34046 0.34225 0.34301 0.34335 Eigenvalues --- 0.34362 0.34391 0.34404 0.34431 0.34491 Eigenvalues --- 0.34598 0.34633 0.34848 0.35084 0.36284 Eigenvalues --- 0.37497 0.41168 0.51601 0.64003 0.81696 Eigenvalues --- 0.97810 1.038291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.50313 0.49687 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 26 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.05965071 RMS(Int)= 0.00085165 Iteration 2 RMS(Cart)= 0.00152302 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00262 0.00011 -0.00030 0.00025 -0.00005 3.00257 R2 2.33124 0.00047 -0.00053 0.00060 0.00008 2.33131 R3 2.41314 0.00101 0.00161 -0.00158 0.00003 2.41317 R4 2.88596 -0.00247 -0.00035 0.00125 0.00090 2.88686 R5 2.07749 0.00015 0.00002 0.00018 0.00021 2.07770 R6 2.07286 -0.00018 -0.00026 -0.00058 -0.00084 2.07202 R7 2.90284 -0.00218 -0.00138 -0.00097 -0.00235 2.90049 R8 2.83674 0.00008 -0.00019 0.00078 0.00060 2.83734 R9 2.86556 -0.00188 0.00346 -0.00235 0.00111 2.86667 R10 2.83596 0.00007 -0.00096 0.00037 -0.00059 2.83537 R11 2.88551 -0.00327 0.00107 -0.00248 -0.00142 2.88409 R12 2.72392 0.00042 0.00008 -0.00046 -0.00038 2.72354 R13 2.07581 -0.00095 -0.00062 0.00072 0.00010 2.07591 R14 2.06365 0.00164 -0.00223 0.00252 0.00029 2.06394 R15 2.06708 0.00004 0.00013 0.00013 0.00026 2.06734 R16 1.83355 0.00006 -0.00015 0.00024 0.00009 1.83365 R17 2.06250 -0.00012 0.00010 -0.00017 -0.00006 2.06243 R18 2.06127 0.00010 0.00004 0.00011 0.00015 2.06142 R19 2.06401 0.00007 -0.00010 -0.00003 -0.00013 2.06388 R20 2.07576 -0.00148 0.00127 -0.00085 0.00042 2.07617 R21 2.06355 -0.00027 -0.00011 -0.00016 -0.00027 2.06328 R22 2.05817 -0.00019 0.00002 -0.00001 0.00001 2.05818 R23 2.06442 0.00032 -0.00005 0.00031 0.00025 2.06467 R24 2.06258 -0.00014 -0.00006 0.00004 -0.00002 2.06255 R25 2.05906 0.00043 0.00002 0.00022 0.00025 2.05931 A1 2.01088 0.00012 0.00161 -0.00213 -0.00052 2.01036 A2 2.01413 -0.00061 -0.00029 0.00189 0.00160 2.01573 A3 2.25805 0.00051 -0.00134 0.00018 -0.00116 2.25688 A4 1.97052 -0.00708 -0.00506 0.00761 0.00255 1.97308 A5 1.91367 0.00263 0.00041 -0.00295 -0.00253 1.91115 A6 1.87726 0.00191 0.00189 -0.00125 0.00063 1.87789 A7 1.92021 0.00163 0.00027 -0.00128 -0.00100 1.91921 A8 1.91310 0.00213 0.00184 -0.00215 -0.00032 1.91278 A9 1.86569 -0.00090 0.00098 -0.00038 0.00061 1.86630 A10 1.86814 0.00055 -0.00031 -0.00024 -0.00054 1.86760 A11 1.93734 -0.00231 -0.00432 -0.00005 -0.00437 1.93297 A12 1.92845 0.00103 0.00130 0.00214 0.00343 1.93188 A13 1.88972 -0.00001 -0.00114 -0.00062 -0.00174 1.88798 A14 1.91551 -0.00039 0.00092 -0.00088 0.00004 1.91555 A15 1.92344 0.00109 0.00340 -0.00042 0.00297 1.92641 A16 1.90661 -0.00500 -0.00161 -0.00004 -0.00164 1.90496 A17 2.00539 0.00367 0.00251 -0.00344 -0.00093 2.00446 A18 1.86753 -0.00081 -0.00191 0.00198 0.00007 1.86760 A19 1.86454 0.00083 -0.00146 0.00267 0.00121 1.86575 A20 1.92199 0.00206 0.00302 -0.00115 0.00187 1.92387 A21 1.89762 -0.00066 -0.00034 -0.00010 -0.00044 1.89718 A22 2.01979 -0.00036 -0.00270 0.00195 -0.00075 2.01904 A23 1.83953 -0.00110 -0.01060 0.00558 -0.00505 1.83448 A24 1.85116 0.00173 0.00408 -0.00224 0.00183 1.85299 A25 1.86476 -0.00020 0.00643 -0.00598 0.00051 1.86527 A26 1.92090 -0.00074 -0.00175 0.00032 -0.00142 1.91948 A27 1.96913 0.00069 0.00429 0.00075 0.00504 1.97417 A28 1.86540 -0.00015 0.00020 -0.00067 -0.00047 1.86493 A29 1.89986 -0.00018 0.00078 -0.00013 0.00064 1.90051 A30 1.88976 0.00018 -0.00072 0.00138 0.00066 1.89041 A31 1.90686 -0.00008 -0.00021 -0.00023 -0.00044 1.90642 A32 1.91956 -0.00009 0.00072 -0.00075 -0.00003 1.91954 A33 1.92160 0.00005 -0.00002 -0.00050 -0.00051 1.92109 A34 1.92567 0.00012 -0.00055 0.00026 -0.00030 1.92538 A35 1.87932 -0.00132 -0.00246 0.00011 -0.00235 1.87696 A36 1.88373 0.00085 -0.00090 0.00187 0.00096 1.88469 A37 1.89374 0.00123 0.00122 0.00174 0.00296 1.89669 A38 1.97119 -0.00029 0.00419 -0.00132 0.00286 1.97405 A39 1.91823 0.00019 0.00010 -0.00050 -0.00040 1.91783 A40 1.91554 -0.00059 -0.00222 -0.00167 -0.00389 1.91165 A41 1.90240 0.00016 0.00001 0.00021 0.00022 1.90261 A42 1.89770 -0.00006 0.00030 0.00005 0.00034 1.89804 A43 1.89517 -0.00083 0.00136 -0.00172 -0.00036 1.89481 A44 1.92244 -0.00004 0.00053 0.00008 0.00061 1.92305 A45 1.93798 0.00061 0.00077 0.00239 0.00316 1.94114 A46 1.90750 0.00013 -0.00295 -0.00107 -0.00402 1.90348 D1 -2.68181 -0.00019 0.00323 0.00137 0.00460 -2.67722 D2 1.45367 0.00074 0.00609 -0.00013 0.00596 1.45964 D3 -0.56898 -0.00063 0.00366 0.00256 0.00622 -0.56276 D4 0.47541 -0.00137 0.00387 0.00514 0.00901 0.48442 D5 -1.67228 -0.00045 0.00673 0.00364 0.01038 -1.66191 D6 2.58824 -0.00182 0.00430 0.00633 0.01064 2.59888 D7 -1.17231 -0.00037 -0.00398 0.00684 0.00287 -1.16944 D8 3.01635 -0.00021 -0.00259 0.00573 0.00314 3.01950 D9 0.90799 -0.00110 -0.00235 0.00659 0.00425 0.91224 D10 0.97175 -0.00076 -0.00679 0.00745 0.00066 0.97241 D11 -1.12277 -0.00060 -0.00539 0.00633 0.00093 -1.12184 D12 3.05205 -0.00150 -0.00516 0.00719 0.00203 3.05408 D13 3.01853 0.00037 -0.00433 0.00495 0.00062 3.01915 D14 0.92401 0.00052 -0.00294 0.00383 0.00089 0.92490 D15 -1.18435 -0.00037 -0.00270 0.00470 0.00200 -1.18236 D16 -2.92210 -0.00002 -0.02244 -0.02339 -0.04580 -2.96790 D17 -0.86620 -0.00124 -0.02313 -0.02589 -0.04905 -0.91526 D18 1.22585 -0.00015 -0.02151 -0.02337 -0.04487 1.18098 D19 -0.86325 -0.00098 -0.02633 -0.02430 -0.05060 -0.91385 D20 1.19264 -0.00219 -0.02702 -0.02680 -0.05386 1.13879 D21 -2.99849 -0.00110 -0.02539 -0.02428 -0.04967 -3.04816 D22 1.27611 -0.00046 -0.02409 -0.02339 -0.04746 1.22865 D23 -2.95119 -0.00168 -0.02478 -0.02589 -0.05071 -3.00190 D24 -0.85913 -0.00059 -0.02316 -0.02337 -0.04652 -0.90566 D25 -0.95652 -0.00124 -0.00229 -0.00052 -0.00281 -0.95933 D26 1.12989 -0.00134 -0.00139 -0.00070 -0.00209 1.12780 D27 -3.05547 -0.00114 -0.00261 0.00030 -0.00231 -3.05778 D28 -3.04622 0.00120 0.00358 0.00001 0.00359 -3.04263 D29 -0.95981 0.00109 0.00448 -0.00017 0.00432 -0.95550 D30 1.13802 0.00129 0.00326 0.00083 0.00409 1.14211 D31 1.13678 0.00011 -0.00040 0.00142 0.00101 1.13779 D32 -3.06000 0.00000 0.00050 0.00124 0.00173 -3.05827 D33 -0.96217 0.00020 -0.00072 0.00224 0.00151 -0.96066 D34 -0.66802 0.00017 0.02383 0.02036 0.04420 -0.62383 D35 -2.80107 0.00079 0.02077 0.02080 0.04157 -2.75950 D36 1.40741 0.00033 0.02324 0.02078 0.04403 1.45144 D37 1.37768 -0.00048 0.02037 0.01967 0.04003 1.41772 D38 -0.75537 0.00014 0.01731 0.02011 0.03741 -0.71796 D39 -2.83007 -0.00032 0.01978 0.02009 0.03987 -2.79021 D40 -2.81027 -0.00031 0.02281 0.01797 0.04078 -2.76950 D41 1.33986 0.00031 0.01975 0.01841 0.03815 1.37802 D42 -0.73484 -0.00015 0.02222 0.01839 0.04061 -0.69423 D43 -3.03793 0.00073 0.00545 0.00075 0.00621 -3.03173 D44 1.14924 0.00071 0.00463 0.00050 0.00513 1.15437 D45 -0.92457 0.00107 0.00723 0.00274 0.00997 -0.91460 D46 1.18912 -0.00033 0.00448 0.00029 0.00477 1.19389 D47 -0.90690 -0.00035 0.00366 0.00004 0.00370 -0.90320 D48 -2.98070 0.00001 0.00626 0.00228 0.00853 -2.97217 D49 -0.89047 -0.00075 0.00319 0.00186 0.00505 -0.88542 D50 -2.98649 -0.00076 0.00237 0.00161 0.00398 -2.98251 D51 1.22289 -0.00041 0.00497 0.00384 0.00881 1.23171 D52 2.61938 -0.00398 -0.05206 -0.00201 -0.05405 2.56533 D53 0.57756 -0.00224 -0.04162 -0.00600 -0.04764 0.52992 D54 -1.56604 -0.00252 -0.04994 -0.00334 -0.05327 -1.61930 D55 -1.48470 -0.00202 -0.05090 -0.00454 -0.05542 -1.54012 D56 2.75666 -0.00029 -0.04046 -0.00852 -0.04901 2.70766 D57 0.61307 -0.00057 -0.04878 -0.00587 -0.05464 0.55843 D58 0.57316 -0.00124 -0.05053 -0.00373 -0.05425 0.51892 D59 -1.46866 0.00050 -0.04009 -0.00772 -0.04783 -1.51649 D60 2.67093 0.00022 -0.04841 -0.00506 -0.05346 2.61747 D61 -0.73836 -0.00146 -0.00232 -0.00943 -0.01175 -0.75011 D62 -2.85598 0.00196 -0.00080 -0.00914 -0.00995 -2.86593 D63 1.35342 -0.00058 -0.00338 -0.00921 -0.01260 1.34083 Item Value Threshold Converged? Maximum Force 0.007078 0.002500 NO RMS Force 0.001346 0.001667 YES Maximum Displacement 0.174669 0.010000 NO RMS Displacement 0.059751 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588891 0.000000 3 N 4.161309 3.820071 0.000000 4 O 1.233677 2.390570 5.388053 0.000000 5 O 1.276994 2.429371 3.471809 2.269084 0.000000 6 C 2.599803 1.527662 2.591433 3.658348 2.815302 7 C 3.097322 2.488455 1.534873 4.308883 2.755295 8 O 3.903289 2.502245 3.242201 4.827206 4.248201 9 C 4.921956 4.818557 1.501454 6.128497 4.008331 10 C 4.012579 4.078885 1.516974 5.136418 3.182471 11 C 5.315386 4.627282 1.500415 6.516619 4.823501 12 H 2.213533 1.099471 4.198884 2.866817 2.982923 13 H 2.186342 1.096464 4.680596 2.518848 3.253451 14 H 2.732623 2.126530 2.666621 3.723517 2.810254 15 H 2.536922 2.463248 2.102994 3.733154 1.961749 16 H 3.878178 3.008086 2.118442 5.025551 3.674587 17 H 4.023628 2.547768 4.131355 4.746177 4.615134 18 H 5.316054 5.008562 2.122880 6.512688 4.550047 19 H 4.498577 4.726987 2.115083 5.635559 3.434028 20 H 5.841599 5.778197 2.127759 7.040143 4.860727 21 H 3.175653 3.611236 2.124368 4.240927 2.211692 22 H 4.967624 5.148319 2.125120 6.061148 3.999044 23 H 4.220061 4.094438 2.131989 5.264768 3.653534 24 H 6.094192 5.561509 2.124388 7.287863 5.470648 25 H 5.816840 4.989093 2.120214 7.022890 5.379725 26 H 5.153877 4.273085 2.116575 6.283837 4.892544 6 7 8 9 10 6 C 0.000000 7 C 1.526195 0.000000 8 O 1.441237 2.384376 0.000000 9 C 3.845649 2.440940 4.529365 0.000000 10 C 2.999093 2.511367 3.918647 2.444660 0.000000 11 C 3.162227 2.496852 3.151195 2.455265 2.477373 12 H 2.165516 2.691711 2.810409 4.981248 4.761298 13 H 2.158576 3.441299 2.721398 5.808598 4.808055 14 H 1.098527 2.166905 2.073441 4.053665 2.507202 15 H 2.118903 1.092191 3.275176 2.535577 2.725281 16 H 2.160322 1.093987 2.435423 2.685346 3.425553 17 H 1.956929 3.208904 0.970325 5.451116 4.621493 18 H 4.097858 2.605291 4.565947 1.091393 3.394852 19 H 4.047084 2.679926 4.999931 1.090855 2.607069 20 H 4.690348 3.401570 5.279168 1.092159 2.711844 21 H 2.921600 2.537339 4.141809 2.835927 1.098662 22 H 4.071819 3.413894 4.907541 2.505094 1.091840 23 H 2.902450 2.928770 3.612339 3.363201 1.089143 24 H 4.094758 3.439572 4.136972 2.752606 2.629739 25 H 3.616683 2.767349 3.376772 2.611521 3.413856 26 H 2.747849 2.651263 2.434553 3.389225 2.784821 11 12 13 14 15 11 C 0.000000 12 H 4.976597 0.000000 13 H 5.305221 1.764430 0.000000 14 H 3.221568 3.046623 2.502426 0.000000 15 H 3.396193 2.601559 3.538571 2.641936 0.000000 16 H 2.620825 2.843078 3.905749 3.025260 1.824199 17 H 4.052190 2.906526 2.356384 2.410226 3.965878 18 H 2.723093 4.943464 6.015579 4.554206 2.784026 19 H 3.392613 4.889162 5.767268 4.223443 2.305631 20 H 2.645251 6.019400 6.721819 4.733837 3.570641 21 H 3.382353 4.329013 4.378157 2.446159 2.336888 22 H 2.853915 5.790684 5.894639 3.579294 3.554916 23 H 2.552471 4.914927 4.606738 2.128516 3.367263 24 H 1.092576 5.991402 6.218697 3.942367 4.209523 25 H 1.091456 5.110068 5.706774 3.956271 3.677263 26 H 1.089737 4.722951 4.756972 2.716848 3.666920 16 17 18 19 20 16 H 0.000000 17 H 3.309318 0.000000 18 H 2.388777 5.512672 0.000000 19 H 3.112973 5.852105 1.787391 0.000000 20 H 3.644706 6.207209 1.789427 1.791667 0.000000 21 H 3.584796 4.742533 3.754276 2.577382 3.318880 22 H 4.210117 5.644531 3.559814 2.671988 2.330025 23 H 3.818754 4.186512 4.209456 3.661000 3.569047 24 H 3.654152 4.984076 3.192925 3.699534 2.490742 25 H 2.439223 4.313016 2.422830 3.638377 2.857852 26 H 2.832441 3.227113 3.650016 4.207062 3.680339 21 22 23 24 25 21 H 0.000000 22 H 1.827738 0.000000 23 H 1.790876 1.781407 0.000000 24 H 3.687720 2.596093 2.667935 0.000000 25 H 4.212477 3.750464 3.611448 1.791049 0.000000 26 H 3.612621 3.381693 2.449641 1.800866 1.776424 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417482 -0.585229 -0.013809 2 6 0 1.867192 0.876066 -0.307698 3 7 0 -1.737303 -0.352448 -0.005518 4 8 0 3.639839 -0.666459 0.131803 5 8 0 1.536173 -1.508903 0.015092 6 6 0 0.421559 1.073082 0.145160 7 6 0 -0.494551 0.205046 -0.713050 8 8 0 -0.066123 2.425444 0.042946 9 6 0 -2.355718 -1.358988 -0.932234 10 6 0 -1.351409 -1.064648 1.277084 11 6 0 -2.720551 0.744005 0.281290 12 1 0 1.956928 1.092903 -1.381833 13 1 0 2.516929 1.586635 0.216867 14 1 0 0.368346 0.757976 1.196178 15 1 0 0.084334 -0.673538 -1.006078 16 1 0 -0.862911 0.781003 -1.567095 17 1 0 0.641188 3.004862 0.367776 18 1 0 -2.545462 -0.882530 -1.895626 19 1 0 -1.655245 -2.185893 -1.056861 20 1 0 -3.292636 -1.717500 -0.500419 21 1 0 -0.389687 -1.565823 1.101094 22 1 0 -2.155307 -1.757818 1.532774 23 1 0 -1.243827 -0.324033 2.068380 24 1 0 -3.539152 0.339948 0.881584 25 1 0 -3.102591 1.129228 -0.665771 26 1 0 -2.202929 1.545053 0.808468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6736965 0.7103433 0.5664122 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 692.6130395120 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.130425201 A.U. after 12 cycles Convg = 0.6067D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005964928 RMS 0.001052513 Step number 37 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00253 0.00283 0.00376 0.00378 0.00464 Eigenvalues --- 0.00845 0.00964 0.01636 0.04062 0.04497 Eigenvalues --- 0.04622 0.04905 0.05060 0.05157 0.05507 Eigenvalues --- 0.05717 0.05796 0.05832 0.05895 0.05903 Eigenvalues --- 0.06039 0.06217 0.06276 0.07252 0.08129 Eigenvalues --- 0.09256 0.09834 0.13092 0.13883 0.15065 Eigenvalues --- 0.15398 0.15927 0.16005 0.16055 0.16086 Eigenvalues --- 0.16201 0.16243 0.16412 0.16523 0.17058 Eigenvalues --- 0.17544 0.20084 0.22264 0.23674 0.26080 Eigenvalues --- 0.26796 0.28834 0.31335 0.31708 0.32509 Eigenvalues --- 0.32820 0.33642 0.34209 0.34231 0.34340 Eigenvalues --- 0.34360 0.34389 0.34406 0.34424 0.34451 Eigenvalues --- 0.34582 0.34639 0.34941 0.35049 0.35702 Eigenvalues --- 0.37503 0.41077 0.51589 0.64342 0.79402 Eigenvalues --- 0.97940 1.033391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.02510 -0.73678 0.37867 0.33300 Cosine: 0.989 > 0.710 Length: 0.404 GDIIS step was calculated using 4 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.06520576 RMS(Int)= 0.00097538 Iteration 2 RMS(Cart)= 0.00181271 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00257 -0.00026 -0.00141 -0.00010 -0.00151 3.00106 R2 2.33131 -0.00007 -0.00044 -0.00058 -0.00103 2.33029 R3 2.41317 0.00154 0.00165 0.00025 0.00190 2.41507 R4 2.88686 -0.00183 0.00046 0.00138 0.00183 2.88870 R5 2.07770 0.00007 0.00016 0.00004 0.00020 2.07789 R6 2.07202 0.00003 -0.00032 0.00020 -0.00012 2.07189 R7 2.90049 -0.00223 -0.00151 0.00031 -0.00120 2.89929 R8 2.83734 -0.00016 -0.00004 -0.00081 -0.00085 2.83649 R9 2.86667 -0.00073 0.00265 0.00081 0.00346 2.87012 R10 2.83537 0.00001 -0.00107 -0.00020 -0.00127 2.83411 R11 2.88409 -0.00208 0.00087 -0.00025 0.00062 2.88471 R12 2.72354 -0.00009 -0.00121 -0.00060 -0.00181 2.72174 R13 2.07591 -0.00042 -0.00028 0.00018 -0.00011 2.07581 R14 2.06394 0.00100 -0.00150 0.00144 -0.00006 2.06388 R15 2.06734 -0.00008 -0.00004 -0.00044 -0.00048 2.06686 R16 1.83365 0.00001 -0.00007 0.00021 0.00014 1.83379 R17 2.06243 -0.00006 0.00009 -0.00002 0.00008 2.06251 R18 2.06142 -0.00001 0.00005 -0.00016 -0.00010 2.06131 R19 2.06388 0.00005 -0.00012 0.00005 -0.00008 2.06380 R20 2.07617 -0.00047 0.00158 -0.00007 0.00151 2.07768 R21 2.06328 -0.00013 -0.00011 0.00017 0.00006 2.06334 R22 2.05818 -0.00000 0.00012 0.00011 0.00023 2.05841 R23 2.06467 0.00003 0.00006 -0.00029 -0.00022 2.06445 R24 2.06255 0.00008 0.00005 0.00050 0.00055 2.06311 R25 2.05931 0.00027 0.00030 -0.00008 0.00022 2.05952 A1 2.01036 0.00051 0.00106 0.00068 0.00173 2.01209 A2 2.01573 -0.00079 0.00103 -0.00026 0.00077 2.01650 A3 2.25688 0.00031 -0.00213 -0.00037 -0.00250 2.25438 A4 1.97308 -0.00596 -0.00049 0.00105 0.00056 1.97364 A5 1.91115 0.00215 -0.00162 0.00029 -0.00131 1.90984 A6 1.87789 0.00165 0.00184 -0.00116 0.00068 1.87857 A7 1.91921 0.00135 -0.00101 0.00012 -0.00088 1.91833 A8 1.91278 0.00187 0.00118 -0.00020 0.00098 1.91377 A9 1.86630 -0.00080 0.00016 -0.00021 -0.00003 1.86627 A10 1.86760 0.00067 -0.00069 0.00096 0.00027 1.86787 A11 1.93297 -0.00202 -0.00343 -0.00030 -0.00374 1.92923 A12 1.93188 0.00060 0.00132 -0.00087 0.00045 1.93232 A13 1.88798 0.00014 -0.00174 0.00037 -0.00137 1.88662 A14 1.91555 -0.00043 0.00095 -0.00034 0.00061 1.91616 A15 1.92641 0.00102 0.00341 0.00022 0.00363 1.93005 A16 1.90496 -0.00334 -0.00061 0.00191 0.00129 1.90626 A17 2.00446 0.00295 0.00102 -0.00035 0.00067 2.00513 A18 1.86760 -0.00069 -0.00150 0.00212 0.00062 1.86822 A19 1.86575 0.00016 -0.00150 -0.00249 -0.00400 1.86175 A20 1.92387 0.00137 0.00218 -0.00044 0.00174 1.92561 A21 1.89718 -0.00040 0.00058 -0.00078 -0.00020 1.89697 A22 2.01904 -0.00190 -0.00193 -0.00279 -0.00473 2.01431 A23 1.83448 -0.00064 -0.00989 0.00096 -0.00896 1.82552 A24 1.85299 0.00182 0.00348 -0.00086 0.00261 1.85560 A25 1.86527 0.00044 0.00475 0.00017 0.00494 1.87021 A26 1.91948 0.00001 -0.00103 0.00001 -0.00103 1.91846 A27 1.97417 0.00020 0.00442 0.00268 0.00710 1.98127 A28 1.86493 -0.00022 -0.00015 -0.00090 -0.00105 1.86388 A29 1.90051 -0.00012 0.00092 -0.00040 0.00052 1.90103 A30 1.89041 -0.00002 -0.00076 -0.00011 -0.00088 1.88954 A31 1.90642 -0.00008 -0.00038 -0.00020 -0.00058 1.90584 A32 1.91954 0.00002 0.00073 0.00016 0.00089 1.92043 A33 1.92109 0.00008 -0.00022 0.00042 0.00020 1.92128 A34 1.92538 0.00011 -0.00029 0.00011 -0.00017 1.92521 A35 1.87696 -0.00067 -0.00297 0.00153 -0.00143 1.87553 A36 1.88469 0.00054 -0.00061 0.00050 -0.00011 1.88458 A37 1.89669 0.00048 0.00202 -0.00144 0.00058 1.89727 A38 1.97405 -0.00017 0.00405 0.00169 0.00574 1.97980 A39 1.91783 0.00005 0.00050 -0.00278 -0.00228 1.91555 A40 1.91165 -0.00021 -0.00302 0.00045 -0.00257 1.90909 A41 1.90261 0.00011 0.00028 -0.00025 0.00003 1.90265 A42 1.89804 -0.00010 0.00062 0.00021 0.00083 1.89887 A43 1.89481 -0.00030 0.00084 0.00028 0.00112 1.89593 A44 1.92305 0.00001 0.00055 0.00017 0.00072 1.92377 A45 1.94114 0.00020 0.00027 0.00003 0.00030 1.94144 A46 1.90348 0.00007 -0.00253 -0.00042 -0.00296 1.90053 D1 -2.67722 -0.00011 0.00238 0.00605 0.00843 -2.66879 D2 1.45964 0.00071 0.00520 0.00494 0.01014 1.46978 D3 -0.56276 -0.00037 0.00482 0.00567 0.01049 -0.55227 D4 0.48442 -0.00114 0.00462 0.00383 0.00845 0.49287 D5 -1.66191 -0.00031 0.00744 0.00272 0.01016 -1.65175 D6 2.59888 -0.00140 0.00705 0.00345 0.01050 2.60938 D7 -1.16944 -0.00019 0.00131 0.00379 0.00511 -1.16433 D8 3.01950 0.00008 0.00302 0.00584 0.00886 3.02836 D9 0.91224 -0.00078 0.00273 0.00552 0.00825 0.92049 D10 0.97241 -0.00061 -0.00184 0.00500 0.00316 0.97557 D11 -1.12184 -0.00034 -0.00013 0.00705 0.00691 -1.11493 D12 3.05408 -0.00119 -0.00043 0.00673 0.00630 3.06038 D13 3.01915 0.00032 -0.00151 0.00470 0.00319 3.02235 D14 0.92490 0.00060 0.00020 0.00675 0.00694 0.93185 D15 -1.18236 -0.00026 -0.00009 0.00643 0.00633 -1.17602 D16 -2.96790 0.00010 -0.02499 -0.00633 -0.03131 -2.99921 D17 -0.91526 -0.00085 -0.02683 -0.00702 -0.03386 -0.94912 D18 1.18098 -0.00006 -0.02501 -0.00389 -0.02889 1.15209 D19 -0.91385 -0.00044 -0.02934 -0.00549 -0.03481 -0.94867 D20 1.13879 -0.00138 -0.03118 -0.00617 -0.03736 1.10142 D21 -3.04816 -0.00059 -0.02936 -0.00304 -0.03240 -3.08056 D22 1.22865 -0.00013 -0.02646 -0.00602 -0.03247 1.19618 D23 -3.00190 -0.00107 -0.02830 -0.00670 -0.03502 -3.03691 D24 -0.90566 -0.00028 -0.02648 -0.00357 -0.03005 -0.93571 D25 -0.95933 -0.00093 -0.00271 0.00061 -0.00210 -0.96143 D26 1.12780 -0.00099 -0.00175 0.00051 -0.00124 1.12656 D27 -3.05778 -0.00090 -0.00277 0.00046 -0.00231 -3.06009 D28 -3.04263 0.00102 0.00265 0.00024 0.00289 -3.03973 D29 -0.95550 0.00096 0.00362 0.00014 0.00375 -0.95174 D30 1.14211 0.00104 0.00260 0.00009 0.00269 1.14480 D31 1.13779 -0.00005 -0.00100 -0.00005 -0.00106 1.13673 D32 -3.05827 -0.00011 -0.00003 -0.00016 -0.00020 -3.05846 D33 -0.96066 -0.00003 -0.00106 -0.00021 -0.00126 -0.96192 D34 -0.62383 0.00006 0.02613 0.01895 0.04508 -0.57874 D35 -2.75950 0.00034 0.02335 0.01574 0.03909 -2.72041 D36 1.45144 0.00001 0.02617 0.01572 0.04189 1.49333 D37 1.41772 -0.00018 0.02236 0.02016 0.04252 1.46023 D38 -0.71796 0.00010 0.01957 0.01695 0.03652 -0.68143 D39 -2.79021 -0.00023 0.02240 0.01693 0.03932 -2.75088 D40 -2.76950 -0.00002 0.02447 0.02011 0.04458 -2.72492 D41 1.37802 0.00026 0.02169 0.01690 0.03859 1.41660 D42 -0.69423 -0.00006 0.02451 0.01688 0.04139 -0.65285 D43 -3.03173 0.00073 -0.00081 0.00169 0.00088 -3.03085 D44 1.15437 0.00071 -0.00201 0.00151 -0.00050 1.15387 D45 -0.91460 0.00085 0.00020 0.00175 0.00194 -0.91266 D46 1.19389 -0.00020 -0.00135 0.00125 -0.00010 1.19379 D47 -0.90320 -0.00021 -0.00255 0.00107 -0.00148 -0.90468 D48 -2.97217 -0.00007 -0.00035 0.00131 0.00096 -2.97121 D49 -0.88542 -0.00073 -0.00192 0.00087 -0.00105 -0.88647 D50 -2.98251 -0.00074 -0.00312 0.00069 -0.00244 -2.98494 D51 1.23171 -0.00061 -0.00091 0.00092 0.00001 1.23172 D52 2.56533 -0.00314 -0.06920 -0.00350 -0.07269 2.49264 D53 0.52992 -0.00155 -0.05893 -0.00320 -0.06214 0.46778 D54 -1.61930 -0.00208 -0.06678 -0.00659 -0.07336 -1.69266 D55 -1.54012 -0.00147 -0.06927 -0.00435 -0.07361 -1.61373 D56 2.70766 0.00013 -0.05900 -0.00405 -0.06306 2.64459 D57 0.55843 -0.00041 -0.06685 -0.00743 -0.07428 0.48415 D58 0.51892 -0.00112 -0.06828 -0.00696 -0.07523 0.44369 D59 -1.51649 0.00048 -0.05801 -0.00666 -0.06468 -1.58117 D60 2.61747 -0.00006 -0.06586 -0.01004 -0.07590 2.54157 D61 -0.75011 -0.00098 -0.00601 0.00922 0.00321 -0.74690 D62 -2.86593 0.00127 -0.00478 0.00882 0.00404 -2.86189 D63 1.34083 -0.00023 -0.00684 0.01114 0.00430 1.34512 Item Value Threshold Converged? Maximum Force 0.005965 0.002500 NO RMS Force 0.001053 0.001667 YES Maximum Displacement 0.229268 0.010000 NO RMS Displacement 0.065344 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588094 0.000000 3 N 4.101858 3.797007 0.000000 4 O 1.233134 2.390713 5.325554 0.000000 5 O 1.277998 2.430060 3.395320 2.268162 0.000000 6 C 2.600419 1.528633 2.587314 3.657710 2.819291 7 C 3.096675 2.490661 1.534237 4.308976 2.752631 8 O 3.903515 2.502815 3.276919 4.827941 4.250138 9 C 4.899863 4.811298 1.501004 6.104583 3.977155 10 C 3.878162 4.019496 1.518804 4.989112 3.016829 11 C 5.248151 4.606787 1.499745 6.444927 4.736589 12 H 2.211929 1.099574 4.189780 2.870209 2.978612 13 H 2.186110 1.096399 4.662239 2.517684 3.256485 14 H 2.737865 2.127798 2.643861 3.723352 2.824998 15 H 2.543486 2.452546 2.095507 3.737300 1.984880 16 H 3.916550 3.045198 2.119691 5.070628 3.701879 17 H 4.024477 2.546245 4.157935 4.747352 4.619225 18 H 5.335386 5.023733 2.122897 6.536813 4.564223 19 H 4.485924 4.717018 2.114005 5.619593 3.422738 20 H 5.794169 5.761328 2.126913 6.986737 4.797976 21 H 3.007019 3.511246 2.125474 4.062511 2.014150 22 H 4.817304 5.083638 2.126656 5.890258 3.812407 23 H 4.094074 4.059649 2.134105 5.120504 3.497869 24 H 6.003618 5.530577 2.123739 7.186893 5.357181 25 H 5.788037 4.989686 2.120451 6.995437 5.333289 26 H 5.072652 4.245795 2.116893 6.196242 4.794179 6 7 8 9 10 6 C 0.000000 7 C 1.526524 0.000000 8 O 1.440282 2.380358 0.000000 9 C 3.845641 2.440310 4.537122 0.000000 10 C 3.008025 2.509097 3.993510 2.444572 0.000000 11 C 3.138568 2.496165 3.191112 2.454877 2.481458 12 H 2.165803 2.694932 2.807613 4.977576 4.705572 13 H 2.160099 3.443665 2.726037 5.803168 4.763644 14 H 1.098470 2.168417 2.072424 4.052646 2.523441 15 H 2.122880 1.092158 3.261897 2.543083 2.695589 16 H 2.159676 1.093733 2.407591 2.671947 3.426740 17 H 1.955422 3.205066 0.970401 5.457260 4.685948 18 H 4.092607 2.606312 4.545131 1.091433 3.395462 19 H 4.057232 2.678052 5.006116 1.090800 2.603635 20 H 4.687497 3.400667 5.300599 1.092118 2.711986 21 H 2.908574 2.517660 4.172729 2.857301 1.099463 22 H 4.080043 3.405540 4.990200 2.490854 1.091873 23 H 2.937546 2.947850 3.737481 3.357304 1.089262 24 H 4.074868 3.438665 4.191040 2.752291 2.634780 25 H 3.587785 2.767395 3.375566 2.612850 3.418102 26 H 2.717313 2.650979 2.499472 3.389286 2.790084 11 12 13 14 15 11 C 0.000000 12 H 4.996845 0.000000 13 H 5.282465 1.764444 0.000000 14 H 3.133603 3.047461 2.502016 0.000000 15 H 3.392510 2.567562 3.531022 2.673305 0.000000 16 H 2.636092 2.899156 3.936052 3.011434 1.828222 17 H 4.080099 2.899353 2.359830 2.410175 3.951813 18 H 2.722860 4.970828 6.026105 4.540668 2.806467 19 H 3.391609 4.861103 5.763090 4.258684 2.309738 20 H 2.645165 6.012842 6.707403 4.720576 3.573175 21 H 3.377788 4.216554 4.295790 2.480918 2.291074 22 H 2.877678 5.726685 5.846884 3.595376 3.512494 23 H 2.544078 4.895129 4.586203 2.146472 3.359521 24 H 1.092458 6.000332 6.187017 3.860114 4.202648 25 H 1.091750 5.158329 5.699309 3.866469 3.685647 26 H 1.089853 4.744556 4.726427 2.596679 3.658315 16 17 18 19 20 16 H 0.000000 17 H 3.291221 0.000000 18 H 2.373419 5.494403 0.000000 19 H 3.091883 5.858140 1.787936 0.000000 20 H 3.635952 6.224969 1.789549 1.791482 0.000000 21 H 3.566172 4.762950 3.769769 2.604424 3.346317 22 H 4.204974 5.719165 3.549511 2.640502 2.322137 23 H 3.844298 4.301769 4.207057 3.659039 3.551204 24 H 3.666137 5.026441 3.192358 3.698845 2.490629 25 H 2.453829 4.307456 2.424032 3.639190 2.860202 26 H 2.855764 3.271838 3.650042 4.206449 3.680564 21 22 23 24 25 21 H 0.000000 22 H 1.831896 0.000000 23 H 1.790197 1.779915 0.000000 24 H 3.692155 2.629769 2.645348 0.000000 25 H 4.210405 3.769992 3.605946 1.791642 0.000000 26 H 3.596515 3.410311 2.450948 1.801047 1.774884 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377656 -0.599177 -0.015716 2 6 0 1.862819 0.875571 -0.302252 3 7 0 -1.716859 -0.354287 -0.001232 4 8 0 3.594708 -0.709387 0.149384 5 8 0 1.477142 -1.506003 -0.011478 6 6 0 0.417044 1.102022 0.139533 7 6 0 -0.511841 0.256736 -0.728188 8 8 0 -0.043070 2.462701 0.033438 9 6 0 -2.378728 -1.297118 -0.963527 10 6 0 -1.260827 -1.155401 1.205838 11 6 0 -2.685650 0.714017 0.410357 12 1 0 1.965862 1.097046 -1.374350 13 1 0 2.524283 1.567922 0.231796 14 1 0 0.348513 0.788186 1.189984 15 1 0 0.065290 -0.603143 -1.075088 16 1 0 -0.919240 0.865354 -1.540507 17 1 0 0.674652 3.027702 0.361044 18 1 0 -2.618756 -0.756108 -1.880544 19 1 0 -1.683008 -2.108923 -1.179843 20 1 0 -3.291239 -1.690595 -0.510513 21 1 0 -0.285816 -1.599034 0.958122 22 1 0 -2.030990 -1.896506 1.428996 23 1 0 -1.153134 -0.479551 2.053258 24 1 0 -3.472255 0.265006 1.021183 25 1 0 -3.115098 1.164080 -0.486825 26 1 0 -2.144119 1.480184 0.964895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6472888 0.7267623 0.5734471 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.3275187518 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.130902991 A.U. after 12 cycles Convg = 0.7029D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001534872 RMS 0.000221880 Step number 38 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.06D-01 RLast= 2.67D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00273 0.00327 0.00371 0.00387 0.00415 Eigenvalues --- 0.00822 0.00988 0.01840 0.04003 0.04551 Eigenvalues --- 0.04711 0.04930 0.05095 0.05133 0.05483 Eigenvalues --- 0.05735 0.05798 0.05874 0.05902 0.05932 Eigenvalues --- 0.06040 0.06217 0.06564 0.07259 0.08489 Eigenvalues --- 0.09195 0.09786 0.12937 0.13853 0.15024 Eigenvalues --- 0.15561 0.15913 0.15984 0.16019 0.16065 Eigenvalues --- 0.16123 0.16328 0.16407 0.16550 0.16990 Eigenvalues --- 0.18009 0.20201 0.22268 0.24137 0.26301 Eigenvalues --- 0.26866 0.28920 0.31437 0.31676 0.32436 Eigenvalues --- 0.33289 0.33533 0.34218 0.34276 0.34317 Eigenvalues --- 0.34334 0.34385 0.34402 0.34438 0.34441 Eigenvalues --- 0.34532 0.34651 0.35027 0.35115 0.35978 Eigenvalues --- 0.37161 0.40940 0.51554 0.62313 0.81387 Eigenvalues --- 0.97938 1.008021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.89080 0.13735 -0.10217 0.03093 0.04309 Cosine: 0.991 > 0.500 Length: 0.910 GDIIS step was calculated using 5 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00453016 RMS(Int)= 0.00000663 Iteration 2 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00106 -0.00025 -0.00000 -0.00036 -0.00036 3.00070 R2 2.33029 -0.00015 0.00008 -0.00003 0.00006 2.33034 R3 2.41507 0.00051 -0.00008 0.00015 0.00007 2.41514 R4 2.88870 0.00008 -0.00010 -0.00018 -0.00028 2.88841 R5 2.07789 -0.00001 0.00000 0.00000 0.00000 2.07790 R6 2.07189 0.00001 -0.00004 0.00001 -0.00003 2.07186 R7 2.89929 -0.00034 -0.00005 -0.00039 -0.00044 2.89885 R8 2.83649 -0.00002 0.00011 -0.00019 -0.00008 2.83640 R9 2.87012 0.00013 -0.00019 0.00040 0.00021 2.87033 R10 2.83411 -0.00010 0.00004 0.00009 0.00013 2.83424 R11 2.88471 -0.00030 -0.00005 0.00001 -0.00003 2.88468 R12 2.72174 -0.00011 0.00003 0.00016 0.00018 2.72192 R13 2.07581 0.00001 0.00001 0.00009 0.00010 2.07590 R14 2.06388 0.00006 -0.00006 0.00048 0.00041 2.06429 R15 2.06686 -0.00006 0.00005 -0.00016 -0.00011 2.06675 R16 1.83379 -0.00003 -0.00001 0.00005 0.00004 1.83383 R17 2.06251 -0.00003 -0.00000 -0.00005 -0.00006 2.06245 R18 2.06131 0.00000 0.00002 0.00002 0.00004 2.06136 R19 2.06380 0.00000 -0.00001 -0.00002 -0.00003 2.06378 R20 2.07768 0.00033 -0.00002 0.00061 0.00060 2.07828 R21 2.06334 -0.00002 -0.00002 -0.00006 -0.00008 2.06326 R22 2.05841 0.00015 -0.00001 0.00023 0.00022 2.05863 R23 2.06445 -0.00001 0.00004 -0.00002 0.00003 2.06447 R24 2.06311 0.00005 -0.00005 0.00012 0.00007 2.06317 R25 2.05952 0.00012 0.00002 0.00002 0.00004 2.05957 A1 2.01209 0.00006 -0.00015 0.00019 0.00004 2.01213 A2 2.01650 0.00032 0.00010 0.00016 0.00026 2.01676 A3 2.25438 -0.00038 0.00004 -0.00034 -0.00030 2.25408 A4 1.97364 0.00035 0.00020 -0.00032 -0.00012 1.97352 A5 1.90984 -0.00012 -0.00015 -0.00033 -0.00048 1.90935 A6 1.87857 -0.00006 0.00008 0.00060 0.00068 1.87925 A7 1.91833 -0.00008 -0.00007 -0.00023 -0.00030 1.91803 A8 1.91377 -0.00014 -0.00006 0.00017 0.00011 1.91387 A9 1.86627 0.00003 -0.00001 0.00016 0.00015 1.86642 A10 1.86787 0.00017 -0.00012 0.00060 0.00048 1.86835 A11 1.92923 -0.00004 0.00008 -0.00048 -0.00040 1.92883 A12 1.93232 -0.00024 0.00014 -0.00053 -0.00039 1.93194 A13 1.88662 0.00005 -0.00006 0.00119 0.00113 1.88775 A14 1.91616 0.00009 0.00001 -0.00003 -0.00002 1.91614 A15 1.93005 -0.00002 -0.00006 -0.00066 -0.00072 1.92932 A16 1.90626 0.00067 -0.00018 0.00153 0.00136 1.90761 A17 2.00513 0.00010 -0.00009 0.00035 0.00026 2.00539 A18 1.86822 -0.00023 -0.00016 -0.00095 -0.00111 1.86711 A19 1.86175 -0.00063 0.00035 -0.00015 0.00020 1.86195 A20 1.92561 -0.00012 -0.00002 -0.00140 -0.00142 1.92419 A21 1.89697 0.00021 0.00010 0.00052 0.00063 1.89760 A22 2.01431 -0.00153 0.00039 -0.00259 -0.00221 2.01211 A23 1.82552 0.00072 0.00012 0.00119 0.00131 1.82684 A24 1.85560 0.00032 -0.00000 0.00020 0.00019 1.85579 A25 1.87021 0.00021 -0.00025 -0.00014 -0.00038 1.86984 A26 1.91846 0.00044 0.00003 0.00070 0.00074 1.91920 A27 1.98127 -0.00020 -0.00030 0.00062 0.00032 1.98159 A28 1.86388 0.00005 0.00007 0.00028 0.00035 1.86423 A29 1.90103 -0.00006 0.00004 -0.00031 -0.00027 1.90076 A30 1.88954 0.00009 0.00005 0.00063 0.00068 1.89021 A31 1.90584 -0.00000 0.00001 -0.00000 0.00001 1.90585 A32 1.92043 -0.00001 -0.00004 -0.00008 -0.00012 1.92031 A33 1.92128 0.00002 -0.00006 -0.00003 -0.00010 1.92118 A34 1.92521 -0.00004 0.00000 -0.00019 -0.00019 1.92502 A35 1.87553 0.00000 -0.00016 0.00027 0.00011 1.87564 A36 1.88458 0.00008 0.00000 0.00025 0.00025 1.88483 A37 1.89727 -0.00017 0.00021 -0.00050 -0.00029 1.89698 A38 1.97980 -0.00005 -0.00025 -0.00021 -0.00046 1.97934 A39 1.91555 0.00011 0.00030 0.00037 0.00067 1.91622 A40 1.90909 0.00002 -0.00009 -0.00019 -0.00028 1.90880 A41 1.90265 0.00004 0.00004 -0.00040 -0.00037 1.90228 A42 1.89887 0.00007 -0.00002 0.00050 0.00048 1.89934 A43 1.89593 -0.00017 -0.00009 -0.00024 -0.00033 1.89559 A44 1.92377 -0.00001 -0.00002 0.00011 0.00009 1.92386 A45 1.94144 -0.00002 0.00004 -0.00009 -0.00005 1.94140 A46 1.90053 0.00009 0.00005 0.00014 0.00018 1.90071 D1 -2.66879 0.00007 -0.00067 0.00297 0.00231 -2.66648 D2 1.46978 0.00002 -0.00060 0.00373 0.00313 1.47291 D3 -0.55227 0.00008 -0.00056 0.00340 0.00284 -0.54944 D4 0.49287 0.00006 -0.00030 0.00283 0.00253 0.49540 D5 -1.65175 0.00001 -0.00024 0.00359 0.00336 -1.64839 D6 2.60938 0.00007 -0.00019 0.00326 0.00306 2.61245 D7 -1.16433 -0.00012 -0.00011 0.00017 0.00006 -1.16427 D8 3.02836 0.00014 -0.00036 -0.00100 -0.00137 3.02700 D9 0.92049 -0.00002 -0.00032 -0.00120 -0.00152 0.91896 D10 0.97557 -0.00008 -0.00022 -0.00066 -0.00087 0.97470 D11 -1.11493 0.00017 -0.00047 -0.00183 -0.00230 -1.11722 D12 3.06038 0.00001 -0.00043 -0.00203 -0.00246 3.05793 D13 3.02235 -0.00017 -0.00030 -0.00050 -0.00080 3.02154 D14 0.93185 0.00008 -0.00056 -0.00167 -0.00223 0.92962 D15 -1.17602 -0.00008 -0.00051 -0.00187 -0.00239 -1.17841 D16 -2.99921 -0.00009 0.00021 -0.00520 -0.00499 -3.00419 D17 -0.94912 -0.00018 0.00020 -0.00596 -0.00576 -0.95488 D18 1.15209 0.00010 -0.00008 -0.00457 -0.00466 1.14743 D19 -0.94867 0.00005 0.00011 -0.00368 -0.00357 -0.95224 D20 1.10142 -0.00004 0.00011 -0.00445 -0.00435 1.09708 D21 -3.08056 0.00024 -0.00018 -0.00306 -0.00324 -3.08380 D22 1.19618 -0.00017 0.00019 -0.00522 -0.00503 1.19115 D23 -3.03691 -0.00026 0.00018 -0.00599 -0.00581 -3.04272 D24 -0.93571 0.00002 -0.00010 -0.00460 -0.00470 -0.94041 D25 -0.96143 0.00007 -0.00007 0.00123 0.00116 -0.96027 D26 1.12656 0.00008 -0.00007 0.00132 0.00125 1.12781 D27 -3.06009 0.00009 -0.00003 0.00146 0.00144 -3.05865 D28 -3.03973 -0.00000 -0.00007 0.00084 0.00077 -3.03896 D29 -0.95174 0.00001 -0.00007 0.00093 0.00086 -0.95088 D30 1.14480 0.00001 -0.00002 0.00107 0.00105 1.14584 D31 1.13673 -0.00006 0.00003 0.00094 0.00097 1.13770 D32 -3.05846 -0.00005 0.00003 0.00103 0.00106 -3.05740 D33 -0.96192 -0.00005 0.00008 0.00117 0.00124 -0.96068 D34 -0.57874 -0.00024 -0.00168 -0.00011 -0.00179 -0.58053 D35 -2.72041 -0.00023 -0.00129 -0.00016 -0.00145 -2.72186 D36 1.49333 -0.00020 -0.00130 0.00020 -0.00109 1.49223 D37 1.46023 -0.00003 -0.00181 0.00103 -0.00078 1.45946 D38 -0.68143 -0.00001 -0.00142 0.00098 -0.00044 -0.68187 D39 -2.75088 0.00001 -0.00143 0.00135 -0.00008 -2.75096 D40 -2.72492 0.00010 -0.00187 0.00135 -0.00052 -2.72544 D41 1.41660 0.00012 -0.00148 0.00130 -0.00019 1.41642 D42 -0.65285 0.00014 -0.00149 0.00166 0.00017 -0.65267 D43 -3.03085 0.00014 -0.00033 -0.00323 -0.00356 -3.03440 D44 1.15387 0.00009 -0.00032 -0.00342 -0.00373 1.15013 D45 -0.91266 0.00004 -0.00031 -0.00372 -0.00404 -0.91670 D46 1.19379 0.00002 -0.00028 -0.00362 -0.00390 1.18989 D47 -0.90468 -0.00004 -0.00027 -0.00381 -0.00408 -0.90876 D48 -2.97121 -0.00008 -0.00026 -0.00412 -0.00438 -2.97559 D49 -0.88647 -0.00008 -0.00017 -0.00466 -0.00483 -0.89130 D50 -2.98494 -0.00014 -0.00016 -0.00485 -0.00501 -2.98995 D51 1.23172 -0.00019 -0.00016 -0.00516 -0.00531 1.22640 D52 2.49264 0.00018 0.00034 0.00064 0.00097 2.49361 D53 0.46778 0.00002 0.00013 0.00073 0.00086 0.46864 D54 -1.69266 -0.00014 0.00063 -0.00038 0.00026 -1.69241 D55 -1.61373 0.00031 0.00033 0.00190 0.00224 -1.61150 D56 2.64459 0.00015 0.00013 0.00200 0.00212 2.64672 D57 0.48415 -0.00001 0.00063 0.00089 0.00152 0.48567 D58 0.44369 0.00013 0.00065 0.00169 0.00234 0.44603 D59 -1.58117 -0.00003 0.00045 0.00179 0.00223 -1.57894 D60 2.54157 -0.00019 0.00095 0.00068 0.00162 2.54320 D61 -0.74690 0.00018 -0.00130 0.00378 0.00248 -0.74442 D62 -2.86189 -0.00028 -0.00127 0.00172 0.00045 -2.86144 D63 1.34512 0.00010 -0.00149 0.00318 0.00168 1.34681 Item Value Threshold Converged? Maximum Force 0.001535 0.002500 YES RMS Force 0.000222 0.001667 YES Maximum Displacement 0.018807 0.010000 NO RMS Displacement 0.004531 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587901 0.000000 3 N 4.102683 3.796695 0.000000 4 O 1.233164 2.390595 5.326008 0.000000 5 O 1.278037 2.430118 3.398009 2.268062 0.000000 6 C 2.600032 1.528483 2.585299 3.656952 2.819879 7 C 3.097745 2.491724 1.534005 4.310260 2.753611 8 O 3.903303 2.502973 3.273887 4.827267 4.250847 9 C 4.906240 4.814608 1.500961 6.111700 3.984834 10 C 3.877134 4.018385 1.518916 4.987043 3.018176 11 C 5.245176 4.602406 1.499813 6.440757 4.736967 12 H 2.211400 1.099577 4.189856 2.870973 2.976974 13 H 2.186444 1.096383 4.661046 2.517540 3.257469 14 H 2.735782 2.126868 2.640090 3.720333 2.824587 15 H 2.544855 2.454079 2.096476 3.739408 1.984542 16 H 3.917643 3.046596 2.119596 5.072385 3.702161 17 H 4.023975 2.545985 4.155118 4.746113 4.619921 18 H 5.341401 5.026374 2.122638 6.544042 4.571013 19 H 4.496886 4.724441 2.114483 5.631934 3.434040 20 H 5.800203 5.763757 2.126873 6.993358 4.806186 21 H 3.008500 3.513437 2.125882 4.063303 2.016116 22 H 4.818154 5.083395 2.126910 5.890154 3.816048 23 H 4.088018 4.054486 2.134073 5.112382 3.495430 24 H 6.002126 5.527598 2.123542 7.184097 5.359145 25 H 5.784797 4.983354 2.120886 6.991333 5.333911 26 H 5.065924 4.239516 2.116726 6.187441 4.790987 6 7 8 9 10 6 C 0.000000 7 C 1.526508 0.000000 8 O 1.440378 2.380596 0.000000 9 C 3.845073 2.440520 4.533859 0.000000 10 C 3.006801 2.508649 3.991979 2.445628 0.000000 11 C 3.132853 2.495693 3.183291 2.454881 2.480986 12 H 2.165454 2.695649 2.808528 4.981105 4.704431 13 H 2.160036 3.444413 2.725437 5.805417 4.762403 14 H 1.098521 2.167412 2.072999 4.050366 2.520332 15 H 2.122742 1.092378 3.262549 2.547451 2.694106 16 H 2.160155 1.093675 2.409020 2.669974 3.426572 17 H 1.955762 3.205361 0.970421 5.454621 4.684645 18 H 4.090870 2.605884 4.540333 1.091403 3.396077 19 H 4.060033 2.679609 5.006374 1.090824 2.605151 20 H 4.686038 3.400687 5.295728 1.092103 2.713746 21 H 2.911017 2.517911 4.175029 2.858272 1.099778 22 H 4.078646 3.405505 4.987543 2.492705 1.091830 23 H 2.934066 2.946705 3.734653 3.358067 1.089379 24 H 4.070918 3.438270 4.184677 2.750087 2.635851 25 H 3.579186 2.765485 3.362361 2.615105 3.418398 26 H 2.711280 2.651954 2.493819 3.389462 2.786593 11 12 13 14 15 11 C 0.000000 12 H 4.994202 0.000000 13 H 5.275816 1.764530 0.000000 14 H 3.125765 3.046569 2.502006 0.000000 15 H 3.393330 2.568850 3.532447 2.671275 0.000000 16 H 2.637772 2.900450 3.937065 3.011372 1.828550 17 H 4.071708 2.899700 2.358793 2.411695 3.952480 18 H 2.723074 4.974121 6.027296 4.537486 2.811228 19 H 3.391933 4.867964 5.770175 4.259834 2.315479 20 H 2.644590 6.015700 6.708485 4.717305 3.577168 21 H 3.377904 4.217253 4.299122 2.482827 2.288566 22 H 2.877222 5.726727 5.846030 3.591657 3.512706 23 H 2.543037 4.890656 4.580523 2.140721 3.356478 24 H 1.092472 5.998511 6.182060 3.854498 4.203375 25 H 1.091785 5.153845 5.689824 3.856746 3.687073 26 H 1.089876 4.741367 4.717408 2.586659 3.658432 16 17 18 19 20 16 H 0.000000 17 H 3.292383 0.000000 18 H 2.370377 5.490058 0.000000 19 H 3.090265 5.859539 1.787855 0.000000 20 H 3.634092 6.220567 1.789452 1.791373 0.000000 21 H 3.565904 4.766106 3.770244 2.605998 3.347991 22 H 4.204911 5.716704 3.551238 2.642318 2.325086 23 H 3.844423 4.298552 4.207209 3.660488 3.552698 24 H 3.666618 5.019597 3.189997 3.697085 2.487378 25 H 2.453413 4.293555 2.426443 3.641391 2.862613 26 H 2.861613 3.264349 3.651528 4.206897 3.679430 21 22 23 24 25 21 H 0.000000 22 H 1.831849 0.000000 23 H 1.790973 1.779797 0.000000 24 H 3.693416 2.629991 2.647639 0.000000 25 H 4.210830 3.771731 3.604694 1.791739 0.000000 26 H 3.594474 3.406226 2.445564 1.801048 1.775046 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378773 -0.597759 -0.015975 2 6 0 1.862196 0.876115 -0.302808 3 7 0 -1.716687 -0.354884 -0.000925 4 8 0 3.595512 -0.705916 0.152975 5 8 0 1.480173 -1.506548 -0.015657 6 6 0 0.415747 1.100227 0.137443 7 6 0 -0.512532 0.254348 -0.730320 8 8 0 -0.046158 2.460524 0.032911 9 6 0 -2.384671 -1.293968 -0.962591 10 6 0 -1.258491 -1.158117 1.204055 11 6 0 -2.680910 0.715610 0.415916 12 1 0 1.965507 1.097117 -1.374980 13 1 0 2.522004 1.569924 0.231361 14 1 0 0.347391 0.784288 1.187327 15 1 0 0.065380 -0.605628 -1.076368 16 1 0 -0.920508 0.861977 -1.543012 17 1 0 0.671076 3.026426 0.360092 18 1 0 -2.625216 -0.750603 -1.878044 19 1 0 -1.693032 -2.108357 -1.182370 20 1 0 -3.297449 -1.684549 -0.507649 21 1 0 -0.285617 -1.604961 0.952343 22 1 0 -2.029830 -1.897129 1.429869 23 1 0 -1.146054 -0.482829 2.051458 24 1 0 -3.468774 0.266805 1.025294 25 1 0 -3.109270 1.171726 -0.478769 26 1 0 -2.135686 1.476763 0.973773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6486592 0.7265168 0.5735064 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.3638443748 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -556.130913845 A.U. after 9 cycles Convg = 0.4322D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000886662 RMS 0.000143256 Step number 39 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 2.29D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00263 0.00291 0.00369 0.00387 0.00409 Eigenvalues --- 0.00806 0.00887 0.01905 0.03985 0.04587 Eigenvalues --- 0.04682 0.04842 0.05078 0.05213 0.05496 Eigenvalues --- 0.05780 0.05807 0.05834 0.05877 0.05909 Eigenvalues --- 0.06126 0.06213 0.06561 0.07232 0.08435 Eigenvalues --- 0.09071 0.09772 0.12768 0.13646 0.15055 Eigenvalues --- 0.15598 0.15827 0.16015 0.16034 0.16087 Eigenvalues --- 0.16110 0.16376 0.16523 0.16614 0.16948 Eigenvalues --- 0.18010 0.20259 0.21858 0.23893 0.26098 Eigenvalues --- 0.27029 0.28766 0.30670 0.31490 0.31680 Eigenvalues --- 0.32620 0.33397 0.34208 0.34227 0.34280 Eigenvalues --- 0.34357 0.34389 0.34413 0.34425 0.34480 Eigenvalues --- 0.34548 0.34652 0.34958 0.35154 0.36008 Eigenvalues --- 0.36767 0.41555 0.47309 0.51671 0.80844 Eigenvalues --- 0.94551 0.987291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.328 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.09468 -0.63474 -0.45041 0.15775 -0.10922 DIIS coeff's: -0.99694 0.87619 -0.04223 0.08301 -0.02811 DIIS coeff's: 0.00948 0.15310 -0.18419 0.08844 -0.01681 Cosine: 0.531 > 0.500 Length: 2.480 GDIIS step was calculated using 15 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.01326185 RMS(Int)= 0.00005627 Iteration 2 RMS(Cart)= 0.00007935 RMS(Int)= 0.00001731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001731 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00070 -0.00025 -0.00099 -0.00056 -0.00155 2.99915 R2 2.33034 -0.00014 0.00010 0.00002 0.00011 2.33046 R3 2.41514 0.00047 -0.00009 0.00039 0.00030 2.41544 R4 2.88841 0.00011 0.00011 -0.00020 -0.00009 2.88832 R5 2.07790 0.00001 -0.00003 0.00010 0.00007 2.07797 R6 2.07186 0.00001 0.00013 -0.00005 0.00008 2.07195 R7 2.89885 -0.00016 -0.00037 0.00009 -0.00028 2.89857 R8 2.83640 -0.00007 -0.00024 -0.00015 -0.00039 2.83602 R9 2.87033 0.00010 -0.00050 -0.00007 -0.00057 2.86976 R10 2.83424 -0.00008 0.00024 0.00018 0.00043 2.83467 R11 2.88468 -0.00026 -0.00157 0.00036 -0.00121 2.88347 R12 2.72192 -0.00022 0.00027 -0.00055 -0.00029 2.72163 R13 2.07590 -0.00002 0.00018 -0.00001 0.00017 2.07607 R14 2.06429 0.00000 0.00228 -0.00036 0.00192 2.06622 R15 2.06675 -0.00003 -0.00035 0.00004 -0.00031 2.06644 R16 1.83383 -0.00005 0.00028 -0.00019 0.00009 1.83392 R17 2.06245 -0.00001 -0.00010 -0.00003 -0.00013 2.06232 R18 2.06136 -0.00001 -0.00003 0.00005 0.00002 2.06138 R19 2.06378 0.00001 -0.00002 0.00007 0.00005 2.06383 R20 2.07828 0.00009 -0.00008 -0.00006 -0.00013 2.07815 R21 2.06326 0.00004 -0.00003 0.00015 0.00012 2.06338 R22 2.05863 0.00001 0.00024 -0.00028 -0.00004 2.05859 R23 2.06447 -0.00001 0.00001 0.00008 0.00009 2.06456 R24 2.06317 0.00001 0.00034 -0.00033 0.00001 2.06319 R25 2.05957 0.00006 0.00001 -0.00008 -0.00007 2.05950 A1 2.01213 0.00010 -0.00012 0.00024 0.00012 2.01225 A2 2.01676 0.00015 0.00048 0.00028 0.00076 2.01752 A3 2.25408 -0.00025 -0.00033 -0.00052 -0.00086 2.25323 A4 1.97352 0.00021 0.00115 0.00012 0.00128 1.97480 A5 1.90935 -0.00008 0.00049 -0.00028 0.00020 1.90955 A6 1.87925 -0.00003 -0.00042 0.00032 -0.00010 1.87915 A7 1.91803 -0.00001 -0.00023 0.00017 -0.00006 1.91796 A8 1.91387 -0.00010 -0.00076 -0.00035 -0.00107 1.91280 A9 1.86642 0.00001 -0.00032 0.00002 -0.00033 1.86609 A10 1.86835 0.00014 0.00109 0.00027 0.00135 1.86970 A11 1.92883 0.00001 -0.00038 -0.00001 -0.00038 1.92845 A12 1.93194 -0.00020 -0.00049 -0.00007 -0.00054 1.93139 A13 1.88775 -0.00004 0.00195 -0.00098 0.00096 1.88871 A14 1.91614 0.00008 -0.00034 0.00053 0.00018 1.91632 A15 1.92932 0.00002 -0.00168 0.00024 -0.00144 1.92789 A16 1.90761 0.00037 0.00213 -0.00020 0.00192 1.90954 A17 2.00539 0.00014 0.00012 0.00027 0.00038 2.00577 A18 1.86711 -0.00013 -0.00040 -0.00035 -0.00072 1.86639 A19 1.86195 -0.00048 -0.00040 -0.00057 -0.00098 1.86097 A20 1.92419 -0.00000 -0.00246 0.00089 -0.00162 1.92257 A21 1.89760 0.00010 0.00089 0.00003 0.00091 1.89851 A22 2.01211 -0.00089 -0.00261 -0.00053 -0.00317 2.00893 A23 1.82684 0.00046 0.00543 0.00055 0.00590 1.83274 A24 1.85579 0.00016 -0.00061 0.00015 -0.00045 1.85535 A25 1.86984 0.00009 -0.00436 0.00063 -0.00373 1.86611 A26 1.91920 0.00025 0.00135 -0.00020 0.00117 1.92036 A27 1.98159 -0.00010 0.00100 -0.00062 0.00046 1.98205 A28 1.86423 -0.00002 -0.00018 0.00028 0.00010 1.86433 A29 1.90076 -0.00002 -0.00047 0.00001 -0.00046 1.90030 A30 1.89021 0.00001 0.00098 -0.00008 0.00090 1.89111 A31 1.90585 0.00000 -0.00026 0.00039 0.00013 1.90599 A32 1.92031 0.00001 -0.00049 -0.00006 -0.00056 1.91975 A33 1.92118 0.00001 0.00010 -0.00009 0.00001 1.92119 A34 1.92502 -0.00001 0.00015 -0.00016 -0.00002 1.92501 A35 1.87564 0.00005 0.00156 -0.00016 0.00140 1.87704 A36 1.88483 -0.00002 0.00086 -0.00043 0.00042 1.88525 A37 1.89698 -0.00008 -0.00105 0.00056 -0.00049 1.89649 A38 1.97934 0.00000 -0.00110 -0.00012 -0.00122 1.97812 A39 1.91622 -0.00000 -0.00061 0.00019 -0.00042 1.91580 A40 1.90880 0.00003 0.00037 -0.00001 0.00035 1.90915 A41 1.90228 0.00006 -0.00047 0.00040 -0.00007 1.90221 A42 1.89934 -0.00001 0.00035 -0.00029 0.00006 1.89941 A43 1.89559 -0.00007 -0.00146 0.00060 -0.00086 1.89474 A44 1.92386 0.00001 0.00017 0.00009 0.00025 1.92411 A45 1.94140 -0.00004 0.00042 -0.00076 -0.00033 1.94106 A46 1.90071 0.00006 0.00095 -0.00001 0.00093 1.90164 D1 -2.66648 0.00009 0.00377 0.00267 0.00645 -2.66004 D2 1.47291 0.00003 0.00290 0.00258 0.00550 1.47841 D3 -0.54944 0.00007 0.00334 0.00253 0.00584 -0.54360 D4 0.49540 0.00007 0.00244 0.00280 0.00525 0.50065 D5 -1.64839 0.00000 0.00157 0.00271 0.00430 -1.64410 D6 2.61245 0.00005 0.00201 0.00266 0.00464 2.61708 D7 -1.16427 -0.00012 0.00040 -0.00004 0.00034 -1.16393 D8 3.02700 0.00014 -0.00074 0.00067 -0.00008 3.02692 D9 0.91896 0.00001 -0.00168 0.00071 -0.00095 0.91801 D10 0.97470 -0.00009 0.00166 -0.00020 0.00145 0.97615 D11 -1.11722 0.00017 0.00052 0.00051 0.00103 -1.11619 D12 3.05793 0.00004 -0.00042 0.00056 0.00016 3.05809 D13 3.02154 -0.00015 0.00068 -0.00028 0.00038 3.02192 D14 0.92962 0.00011 -0.00046 0.00043 -0.00004 0.92958 D15 -1.17841 -0.00002 -0.00141 0.00047 -0.00091 -1.17933 D16 -3.00419 -0.00003 -0.00100 -0.00070 -0.00168 -3.00587 D17 -0.95488 -0.00008 -0.00421 0.00016 -0.00406 -0.95893 D18 1.14743 0.00010 -0.00059 -0.00021 -0.00081 1.14662 D19 -0.95224 0.00001 0.00175 -0.00172 0.00005 -0.95219 D20 1.09708 -0.00005 -0.00146 -0.00086 -0.00232 1.09475 D21 -3.08380 0.00013 0.00215 -0.00123 0.00092 -3.08288 D22 1.19115 -0.00010 -0.00096 -0.00146 -0.00241 1.18874 D23 -3.04272 -0.00016 -0.00417 -0.00061 -0.00479 -3.04751 D24 -0.94041 0.00003 -0.00056 -0.00097 -0.00154 -0.94195 D25 -0.96027 0.00006 -0.00004 -0.00258 -0.00262 -0.96289 D26 1.12781 0.00006 -0.00034 -0.00269 -0.00303 1.12478 D27 -3.05865 0.00005 0.00027 -0.00270 -0.00244 -3.06109 D28 -3.03896 -0.00000 -0.00124 -0.00219 -0.00342 -3.04239 D29 -0.95088 -0.00000 -0.00153 -0.00231 -0.00383 -0.95471 D30 1.14584 -0.00000 -0.00092 -0.00232 -0.00324 1.14260 D31 1.13770 -0.00005 -0.00018 -0.00219 -0.00237 1.13533 D32 -3.05740 -0.00005 -0.00047 -0.00231 -0.00278 -3.06019 D33 -0.96068 -0.00005 0.00013 -0.00232 -0.00219 -0.96287 D34 -0.58053 -0.00012 -0.00912 -0.00033 -0.00946 -0.58999 D35 -2.72186 -0.00015 -0.00921 0.00016 -0.00906 -2.73092 D36 1.49223 -0.00014 -0.00954 0.00011 -0.00944 1.48279 D37 1.45946 0.00002 -0.00690 -0.00058 -0.00748 1.45198 D38 -0.68187 -0.00001 -0.00699 -0.00009 -0.00708 -0.68895 D39 -2.75096 0.00000 -0.00732 -0.00014 -0.00747 -2.75843 D40 -2.72544 0.00011 -0.00712 -0.00041 -0.00752 -2.73296 D41 1.41642 0.00008 -0.00721 0.00008 -0.00712 1.40930 D42 -0.65267 0.00009 -0.00754 0.00003 -0.00750 -0.66018 D43 -3.03440 0.00009 -0.00676 -0.00106 -0.00782 -3.04223 D44 1.15013 0.00005 -0.00690 -0.00122 -0.00812 1.14201 D45 -0.91670 0.00003 -0.00741 -0.00138 -0.00879 -0.92549 D46 1.18989 -0.00001 -0.00758 -0.00168 -0.00926 1.18063 D47 -0.90876 -0.00005 -0.00772 -0.00184 -0.00956 -0.91832 D48 -2.97559 -0.00007 -0.00823 -0.00200 -0.01023 -2.98582 D49 -0.89130 -0.00002 -0.00873 -0.00095 -0.00967 -0.90098 D50 -2.98995 -0.00006 -0.00887 -0.00111 -0.00997 -2.99993 D51 1.22640 -0.00008 -0.00938 -0.00127 -0.01064 1.21576 D52 2.49361 0.00014 0.01704 -0.00016 0.01689 2.51050 D53 0.46864 0.00001 0.01491 -0.00097 0.01388 0.48251 D54 -1.69241 -0.00007 0.01549 -0.00049 0.01499 -1.67742 D55 -1.61150 0.00023 0.01819 -0.00031 0.01791 -1.59359 D56 2.64672 0.00011 0.01606 -0.00112 0.01489 2.66161 D57 0.48567 0.00002 0.01664 -0.00064 0.01601 0.50168 D58 0.44603 0.00007 0.01765 -0.00014 0.01757 0.46360 D59 -1.57894 -0.00005 0.01552 -0.00095 0.01455 -1.56439 D60 2.54320 -0.00014 0.01610 -0.00047 0.01567 2.55886 D61 -0.74442 0.00007 0.00922 -0.00200 0.00721 -0.73721 D62 -2.86144 -0.00014 0.00673 -0.00150 0.00523 -2.85621 D63 1.34681 0.00008 0.00944 -0.00225 0.00720 1.35401 Item Value Threshold Converged? Maximum Force 0.000887 0.002500 YES RMS Force 0.000143 0.001667 YES Maximum Displacement 0.060088 0.010000 NO RMS Displacement 0.013260 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587080 0.000000 3 N 4.118034 3.800958 0.000000 4 O 1.233225 2.390008 5.340712 0.000000 5 O 1.278195 2.430093 3.422199 2.267798 0.000000 6 C 2.600400 1.528435 2.582031 3.655974 2.823059 7 C 3.100126 2.492861 1.533858 4.313009 2.757127 8 O 3.903306 2.503108 3.259197 4.825866 4.253568 9 C 4.922676 4.821830 1.500756 6.130071 4.005808 10 C 3.904819 4.028298 1.518613 5.013938 3.059882 11 C 5.256071 4.599437 1.500041 6.449528 4.760273 12 H 2.210850 1.099613 4.194037 2.872782 2.975409 13 H 2.185678 1.096427 4.661737 2.515408 3.258226 14 H 2.735606 2.126348 2.638013 3.717107 2.828960 15 H 2.543057 2.456135 2.101628 3.740404 1.976147 16 H 3.911671 3.041169 2.119013 5.066998 3.697267 17 H 4.022559 2.543868 4.143443 4.742513 4.622110 18 H 5.352094 5.031323 2.122071 6.556887 4.583639 19 H 4.516410 4.736075 2.114975 5.655288 3.453946 20 H 5.819536 5.770651 2.126811 7.014613 4.832790 21 H 3.046310 3.535851 2.126616 4.100329 2.065217 22 H 4.851828 5.095773 2.127008 5.924903 3.864830 23 H 4.106337 4.053147 2.133436 5.128502 3.530110 24 H 6.021597 5.529920 2.123724 7.202302 5.392160 25 H 5.785498 4.970951 2.121134 6.989861 5.347081 26 H 5.073726 4.235458 2.116271 6.191478 4.811234 6 7 8 9 10 6 C 0.000000 7 C 1.525866 0.000000 8 O 1.440226 2.379091 0.000000 9 C 3.843696 2.441455 4.524073 0.000000 10 C 3.002101 2.507947 3.973463 2.446069 0.000000 11 C 3.127257 2.495288 3.159144 2.455056 2.479688 12 H 2.165391 2.698005 2.808274 4.990839 4.715877 13 H 2.159242 3.444603 2.724717 5.809706 4.767295 14 H 1.098608 2.165737 2.073589 4.046894 2.511425 15 H 2.120119 1.093396 3.263418 2.556373 2.697785 16 H 2.160316 1.093512 2.412727 2.670297 3.425568 17 H 1.955730 3.203503 0.970471 5.446589 4.670496 18 H 4.090992 2.607979 4.534645 1.091333 3.396163 19 H 4.060012 2.680011 5.000670 1.090835 2.608481 20 H 4.683430 3.401485 5.281635 1.092129 2.712911 21 H 2.915771 2.521595 4.170758 2.855915 1.099708 22 H 4.073947 3.406784 4.965770 2.496575 1.091895 23 H 2.920763 2.940888 3.705367 3.359296 1.089360 24 H 4.068319 3.438318 4.161232 2.745744 2.638413 25 H 3.568116 2.761099 3.334414 2.619671 3.418063 26 H 2.707196 2.654577 2.470301 3.389817 2.779140 11 12 13 14 15 11 C 0.000000 12 H 4.987100 0.000000 13 H 5.268289 1.764380 0.000000 14 H 3.128999 3.046221 2.500909 0.000000 15 H 3.397322 2.578692 3.533475 2.661608 0.000000 16 H 2.637407 2.892538 3.932562 3.013645 1.829541 17 H 4.050454 2.894787 2.356161 2.415227 3.952256 18 H 2.721660 4.980653 6.030254 4.536815 2.821527 19 H 3.392643 4.884914 5.779585 4.254273 2.323701 20 H 2.645859 6.024584 6.711588 4.713345 3.585363 21 H 3.378971 4.242869 4.317801 2.477944 2.293301 22 H 2.872575 5.741990 5.852248 3.581896 3.522006 23 H 2.543280 4.889092 4.573321 2.126345 3.352815 24 H 1.092520 5.995793 6.179867 3.861436 4.208345 25 H 1.091791 5.135755 5.672971 3.856055 3.688811 26 H 1.089840 4.733464 4.707978 2.592024 3.661907 16 17 18 19 20 16 H 0.000000 17 H 3.292399 0.000000 18 H 2.371919 5.484483 0.000000 19 H 3.089016 5.855937 1.787458 0.000000 20 H 3.635141 6.208620 1.789420 1.791394 0.000000 21 H 3.568628 4.766629 3.769722 2.604689 3.342633 22 H 4.205544 5.698973 3.553814 2.652409 2.326005 23 H 3.839320 4.273171 4.207030 3.663224 3.555526 24 H 3.664716 4.999716 3.181963 3.695221 2.482890 25 H 2.448061 4.265908 2.428725 3.644571 2.871727 26 H 2.867768 3.243368 3.653608 4.207276 3.678676 21 22 23 24 25 21 H 0.000000 22 H 1.831109 0.000000 23 H 1.790632 1.780053 0.000000 24 H 3.696079 2.626038 2.657998 0.000000 25 H 4.211610 3.771831 3.603624 1.791942 0.000000 26 H 3.592955 3.393552 2.435591 1.800853 1.775615 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390222 -0.591361 -0.017097 2 6 0 1.861640 0.877503 -0.303212 3 7 0 -1.721023 -0.355542 -0.000871 4 8 0 3.606894 -0.688479 0.159309 5 8 0 1.500750 -1.509284 -0.023292 6 6 0 0.413334 1.091064 0.136007 7 6 0 -0.510058 0.239565 -0.730344 8 8 0 -0.058760 2.447705 0.031577 9 6 0 -2.389878 -1.302142 -0.954207 10 6 0 -1.273012 -1.145389 1.216345 11 6 0 -2.681230 0.725087 0.399586 12 1 0 1.964286 1.100480 -1.375077 13 1 0 2.515112 1.576469 0.232114 14 1 0 0.347052 0.773388 1.185592 15 1 0 0.072460 -0.623846 -1.063072 16 1 0 -0.910994 0.839328 -1.552113 17 1 0 0.656433 3.019434 0.353196 18 1 0 -2.625680 -0.767249 -1.875778 19 1 0 -1.701241 -2.121615 -1.164364 20 1 0 -3.305498 -1.684376 -0.497826 21 1 0 -0.305183 -1.607769 0.973717 22 1 0 -2.052567 -1.872437 1.452839 23 1 0 -1.153557 -0.458223 2.053147 24 1 0 -3.479139 0.285942 1.002987 25 1 0 -3.096125 1.179705 -0.502186 26 1 0 -2.135384 1.484074 0.959712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6570922 0.7223745 0.5719741 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.0520305366 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.130886016 A.U. after 11 cycles Convg = 0.5951D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002486792 RMS 0.000389359 Step number 40 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.74D+00 RLast= 6.47D-02 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00263 0.00294 0.00375 0.00394 0.00410 Eigenvalues --- 0.00785 0.00889 0.01962 0.03987 0.04586 Eigenvalues --- 0.04656 0.04836 0.05066 0.05235 0.05448 Eigenvalues --- 0.05779 0.05807 0.05819 0.05866 0.05905 Eigenvalues --- 0.06129 0.06199 0.06624 0.07186 0.08625 Eigenvalues --- 0.09127 0.09768 0.13108 0.13796 0.15077 Eigenvalues --- 0.15766 0.15823 0.16012 0.16048 0.16067 Eigenvalues --- 0.16106 0.16392 0.16565 0.16722 0.16960 Eigenvalues --- 0.18379 0.20255 0.21948 0.23961 0.26412 Eigenvalues --- 0.27075 0.28719 0.30458 0.31668 0.31734 Eigenvalues --- 0.32688 0.33487 0.34212 0.34226 0.34324 Eigenvalues --- 0.34348 0.34389 0.34415 0.34427 0.34486 Eigenvalues --- 0.34566 0.34712 0.34955 0.35192 0.36435 Eigenvalues --- 0.36675 0.41297 0.46310 0.51655 0.83080 Eigenvalues --- 0.96168 1.007531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.044 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.91017 -0.04188 0.36944 -0.33374 0.11928 DIIS coeff's: 0.01759 0.10152 -0.13589 0.04727 -0.06572 DIIS coeff's: -0.01129 0.03959 -0.01446 -0.00186 Cosine: 0.992 > 0.500 Length: 1.049 GDIIS step was calculated using 14 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.01545528 RMS(Int)= 0.00005906 Iteration 2 RMS(Cart)= 0.00010112 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99915 -0.00020 0.00004 -0.00026 -0.00022 2.99893 R2 2.33046 0.00007 -0.00023 -0.00008 -0.00031 2.33015 R3 2.41544 0.00053 0.00040 0.00031 0.00071 2.41615 R4 2.88832 -0.00078 0.00048 -0.00019 0.00029 2.88861 R5 2.07797 0.00002 0.00006 -0.00006 -0.00001 2.07796 R6 2.07195 0.00001 -0.00011 0.00005 -0.00006 2.07189 R7 2.89857 -0.00059 -0.00030 0.00025 -0.00005 2.89852 R8 2.83602 -0.00002 -0.00012 -0.00005 -0.00017 2.83585 R9 2.86976 -0.00004 0.00118 0.00019 0.00136 2.87112 R10 2.83467 -0.00004 -0.00034 -0.00018 -0.00052 2.83415 R11 2.88347 -0.00007 0.00091 0.00017 0.00108 2.88455 R12 2.72163 0.00009 -0.00013 -0.00000 -0.00013 2.72150 R13 2.07607 -0.00017 -0.00023 -0.00000 -0.00023 2.07584 R14 2.06622 -0.00015 -0.00085 -0.00052 -0.00137 2.06485 R15 2.06644 0.00004 0.00003 0.00002 0.00005 2.06649 R16 1.83392 -0.00005 -0.00010 -0.00002 -0.00012 1.83380 R17 2.06232 0.00003 0.00008 0.00001 0.00009 2.06241 R18 2.06138 -0.00001 -0.00002 -0.00002 -0.00004 2.06134 R19 2.06383 0.00001 -0.00003 -0.00000 -0.00003 2.06379 R20 2.07815 -0.00017 0.00052 -0.00006 0.00046 2.07861 R21 2.06338 -0.00004 0.00003 -0.00005 -0.00002 2.06336 R22 2.05859 -0.00009 0.00001 -0.00000 0.00001 2.05860 R23 2.06456 0.00000 -0.00013 0.00007 -0.00006 2.06451 R24 2.06319 -0.00005 0.00007 -0.00005 0.00002 2.06321 R25 2.05950 0.00001 0.00004 -0.00002 0.00002 2.05952 A1 2.01225 0.00031 0.00066 0.00022 0.00088 2.01313 A2 2.01752 -0.00076 -0.00040 -0.00019 -0.00059 2.01692 A3 2.25323 0.00045 -0.00026 -0.00003 -0.00029 2.25294 A4 1.97480 -0.00249 -0.00129 -0.00001 -0.00130 1.97350 A5 1.90955 0.00085 -0.00011 0.00023 0.00012 1.90967 A6 1.87915 0.00072 0.00051 -0.00008 0.00043 1.87958 A7 1.91796 0.00058 0.00024 -0.00015 0.00008 1.91805 A8 1.91280 0.00078 0.00058 -0.00003 0.00056 1.91336 A9 1.86609 -0.00032 0.00016 0.00004 0.00020 1.86629 A10 1.86970 0.00015 0.00007 0.00004 0.00011 1.86981 A11 1.92845 -0.00055 -0.00061 -0.00017 -0.00077 1.92768 A12 1.93139 0.00018 -0.00036 -0.00002 -0.00038 1.93101 A13 1.88871 -0.00001 -0.00050 0.00021 -0.00030 1.88841 A14 1.91632 -0.00013 0.00016 0.00032 0.00048 1.91680 A15 1.92789 0.00034 0.00120 -0.00036 0.00084 1.92873 A16 1.90954 -0.00147 -0.00034 0.00010 -0.00024 1.90930 A17 2.00577 0.00088 0.00029 -0.00011 0.00018 2.00595 A18 1.86639 -0.00009 0.00013 0.00005 0.00017 1.86656 A19 1.86097 0.00046 -0.00057 -0.00035 -0.00091 1.86006 A20 1.92257 0.00053 0.00126 0.00018 0.00144 1.92401 A21 1.89851 -0.00030 -0.00068 0.00014 -0.00054 1.89797 A22 2.00893 0.00009 -0.00061 0.00008 -0.00053 2.00840 A23 1.83274 -0.00070 -0.00384 0.00053 -0.00331 1.82943 A24 1.85535 0.00047 0.00095 -0.00044 0.00050 1.85585 A25 1.86611 0.00027 0.00282 0.00029 0.00309 1.86920 A26 1.92036 -0.00024 -0.00075 -0.00029 -0.00104 1.91933 A27 1.98205 0.00010 0.00133 -0.00014 0.00120 1.98325 A28 1.86433 0.00005 0.00005 0.00035 0.00040 1.86473 A29 1.90030 0.00001 0.00026 -0.00003 0.00023 1.90053 A30 1.89111 -0.00011 -0.00044 -0.00023 -0.00066 1.89045 A31 1.90599 0.00003 -0.00005 0.00007 0.00002 1.90601 A32 1.91975 0.00004 0.00040 0.00013 0.00052 1.92028 A33 1.92119 -0.00000 0.00004 0.00003 0.00007 1.92126 A34 1.92501 0.00004 -0.00022 0.00003 -0.00019 1.92481 A35 1.87704 -0.00026 -0.00034 -0.00075 -0.00109 1.87595 A36 1.88525 0.00008 -0.00022 -0.00017 -0.00040 1.88485 A37 1.89649 0.00021 0.00013 -0.00005 0.00008 1.89657 A38 1.97812 0.00003 0.00143 0.00039 0.00182 1.97994 A39 1.91580 0.00001 -0.00038 0.00038 -0.00000 1.91579 A40 1.90915 -0.00005 -0.00063 0.00016 -0.00048 1.90868 A41 1.90221 -0.00001 0.00003 -0.00012 -0.00009 1.90212 A42 1.89941 -0.00008 0.00007 0.00011 0.00018 1.89958 A43 1.89474 0.00010 0.00067 -0.00003 0.00064 1.89538 A44 1.92411 0.00003 0.00010 0.00020 0.00030 1.92442 A45 1.94106 0.00000 0.00015 -0.00037 -0.00023 1.94083 A46 1.90164 -0.00005 -0.00100 0.00022 -0.00078 1.90086 D1 -2.66004 -0.00007 0.00102 0.00325 0.00427 -2.65576 D2 1.47841 0.00029 0.00171 0.00328 0.00499 1.48339 D3 -0.54360 -0.00017 0.00129 0.00316 0.00445 -0.53915 D4 0.50065 -0.00033 0.00125 0.00330 0.00456 0.50520 D5 -1.64410 0.00003 0.00194 0.00333 0.00527 -1.63883 D6 2.61708 -0.00042 0.00152 0.00321 0.00473 2.62181 D7 -1.16393 0.00008 -0.00002 -0.00039 -0.00042 -1.16434 D8 3.02692 -0.00003 0.00077 0.00006 0.00082 3.02774 D9 0.91801 -0.00015 0.00136 -0.00009 0.00127 0.91928 D10 0.97615 -0.00015 -0.00090 -0.00021 -0.00112 0.97503 D11 -1.11619 -0.00025 -0.00012 0.00024 0.00012 -1.11607 D12 3.05809 -0.00037 0.00048 0.00009 0.00057 3.05865 D13 3.02192 0.00026 -0.00023 -0.00026 -0.00049 3.02142 D14 0.92958 0.00015 0.00056 0.00019 0.00075 0.93033 D15 -1.17933 0.00003 0.00115 0.00004 0.00119 -1.17814 D16 -3.00587 0.00001 -0.00567 -0.00067 -0.00634 -3.01222 D17 -0.95893 -0.00007 -0.00512 0.00008 -0.00502 -0.96396 D18 1.14662 -0.00008 -0.00502 -0.00003 -0.00505 1.14157 D19 -0.95219 -0.00021 -0.00656 -0.00049 -0.00705 -0.95924 D20 1.09475 -0.00029 -0.00601 0.00026 -0.00574 1.08902 D21 -3.08288 -0.00030 -0.00591 0.00015 -0.00576 -3.08864 D22 1.18874 -0.00003 -0.00570 -0.00107 -0.00677 1.18196 D23 -3.04751 -0.00011 -0.00515 -0.00032 -0.00546 -3.05297 D24 -0.94195 -0.00012 -0.00506 -0.00043 -0.00548 -0.94744 D25 -0.96289 -0.00026 0.00212 -0.00095 0.00117 -0.96172 D26 1.12478 -0.00027 0.00249 -0.00094 0.00155 1.12633 D27 -3.06109 -0.00028 0.00193 -0.00100 0.00093 -3.06015 D28 -3.04239 0.00030 0.00306 -0.00088 0.00218 -3.04021 D29 -0.95471 0.00029 0.00343 -0.00087 0.00256 -0.95216 D30 1.14260 0.00029 0.00288 -0.00094 0.00194 1.14455 D31 1.13533 -0.00002 0.00181 -0.00076 0.00105 1.13638 D32 -3.06019 -0.00003 0.00218 -0.00076 0.00143 -3.05876 D33 -0.96287 -0.00004 0.00163 -0.00082 0.00081 -0.96206 D34 -0.58999 0.00008 0.01138 0.00017 0.01156 -0.57843 D35 -2.73092 0.00016 0.00999 0.00024 0.01024 -2.72068 D36 1.48279 0.00006 0.01081 0.00018 0.01099 1.49378 D37 1.45198 -0.00005 0.01083 0.00025 0.01108 1.46306 D38 -0.68895 0.00003 0.00944 0.00032 0.00977 -0.67919 D39 -2.75843 -0.00007 0.01026 0.00026 0.01051 -2.74791 D40 -2.73296 -0.00001 0.01143 0.00056 0.01199 -2.72097 D41 1.40930 0.00007 0.01004 0.00063 0.01067 1.41997 D42 -0.66018 -0.00003 0.01086 0.00056 0.01142 -0.64876 D43 -3.04223 0.00018 0.00227 0.00166 0.00393 -3.03829 D44 1.14201 0.00019 0.00209 0.00142 0.00351 1.14552 D45 -0.92549 0.00024 0.00287 0.00112 0.00399 -0.92150 D46 1.18063 -0.00004 0.00231 0.00142 0.00373 1.18436 D47 -0.91832 -0.00003 0.00213 0.00119 0.00331 -0.91501 D48 -2.98582 0.00001 0.00291 0.00088 0.00379 -2.98203 D49 -0.90098 -0.00016 0.00209 0.00119 0.00327 -0.89771 D50 -2.99993 -0.00015 0.00190 0.00095 0.00285 -2.99708 D51 1.21576 -0.00010 0.00268 0.00064 0.00333 1.21909 D52 2.51050 -0.00109 -0.01632 -0.00079 -0.01711 2.49339 D53 0.48251 -0.00045 -0.01309 -0.00169 -0.01478 0.46774 D54 -1.67742 -0.00059 -0.01608 -0.00152 -0.01760 -1.69502 D55 -1.59359 -0.00061 -0.01653 -0.00108 -0.01762 -1.61121 D56 2.66161 0.00003 -0.01330 -0.00199 -0.01529 2.64632 D57 0.50168 -0.00011 -0.01630 -0.00182 -0.01811 0.48356 D58 0.46360 -0.00042 -0.01700 -0.00101 -0.01802 0.44558 D59 -1.56439 0.00022 -0.01377 -0.00192 -0.01568 -1.58008 D60 2.55886 0.00008 -0.01676 -0.00175 -0.01851 2.54035 D61 -0.73721 -0.00043 -0.00321 -0.00213 -0.00533 -0.74254 D62 -2.85621 0.00054 -0.00254 -0.00193 -0.00448 -2.86068 D63 1.35401 -0.00017 -0.00336 -0.00203 -0.00539 1.34862 Item Value Threshold Converged? Maximum Force 0.002487 0.002500 YES RMS Force 0.000389 0.001667 YES Maximum Displacement 0.060146 0.010000 NO RMS Displacement 0.015464 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586963 0.000000 3 N 4.102432 3.795633 0.000000 4 O 1.233061 2.390424 5.324067 0.000000 5 O 1.278570 2.429846 3.400984 2.267835 0.000000 6 C 2.599313 1.528589 2.582054 3.654606 2.822094 7 C 3.099097 2.493238 1.533832 4.312322 2.754135 8 O 3.902605 2.503323 3.268663 4.825506 4.252331 9 C 4.915587 4.819753 1.500667 6.122249 3.994855 10 C 3.871656 4.014832 1.519333 4.976842 3.018366 11 C 5.238046 4.594423 1.499766 6.430048 4.736134 12 H 2.210831 1.099609 4.190825 2.875334 2.973116 13 H 2.185880 1.096396 4.658292 2.515486 3.259259 14 H 2.734886 2.126523 2.635054 3.714311 2.830757 15 H 2.546716 2.455361 2.098541 3.743609 1.982031 16 H 3.920203 3.049355 2.119392 5.077517 3.701838 17 H 4.023786 2.546255 4.150217 4.744225 4.622761 18 H 5.353635 5.033452 2.122198 6.559458 4.582045 19 H 4.511881 4.733579 2.114395 5.649646 3.448020 20 H 5.806882 5.766681 2.126733 7.000034 4.815116 21 H 3.004392 3.511393 2.126608 4.055371 2.016103 22 H 4.814401 5.080674 2.127333 5.881565 3.817779 23 H 4.076495 4.047087 2.134126 5.093271 3.492473 24 H 5.996648 5.521270 2.123395 7.174029 5.360768 25 H 5.778264 4.973167 2.121033 6.982891 5.333287 26 H 5.052225 4.227906 2.116508 6.168103 4.784909 6 7 8 9 10 6 C 0.000000 7 C 1.526436 0.000000 8 O 1.440157 2.378691 0.000000 9 C 3.844395 2.441463 4.527309 0.000000 10 C 3.005028 2.507842 3.991403 2.446319 0.000000 11 C 3.122586 2.494714 3.170472 2.455170 2.480783 12 H 2.165584 2.697773 2.808558 4.988342 4.701907 13 H 2.159761 3.445272 2.725794 5.808607 4.758352 14 H 1.098486 2.167193 2.073050 4.048329 2.518129 15 H 2.122414 1.092671 3.260899 2.555638 2.691391 16 H 2.160085 1.093541 2.406017 2.668182 3.426164 17 H 1.955897 3.204001 0.970406 5.449271 4.684468 18 H 4.090020 2.607679 4.531437 1.091381 3.396615 19 H 4.062875 2.680269 5.003192 1.090815 2.606690 20 H 4.683715 3.401434 5.288064 1.092112 2.713944 21 H 2.911642 2.516445 4.176395 2.861237 1.099952 22 H 4.076679 3.404758 4.985817 2.492782 1.091885 23 H 2.930980 2.946316 3.735621 3.357816 1.089362 24 H 4.063106 3.437629 4.174271 2.747685 2.638025 25 H 3.564703 2.762319 3.339946 2.618610 3.418966 26 H 2.699836 2.652694 2.485265 3.389894 2.782413 11 12 13 14 15 11 C 0.000000 12 H 4.990715 0.000000 13 H 5.263763 1.764485 0.000000 14 H 3.110430 3.046376 2.501091 0.000000 15 H 3.394672 2.570494 3.533558 2.671230 0.000000 16 H 2.639750 2.904759 3.938927 3.010583 1.829677 17 H 4.057216 2.898660 2.359298 2.412829 3.951425 18 H 2.722632 4.984414 6.031772 4.534689 2.822486 19 H 3.392242 4.877226 5.778684 4.263351 2.323310 20 H 2.645787 6.021521 6.708937 4.712593 3.584028 21 H 3.377307 4.214181 4.298215 2.486469 2.283397 22 H 2.878809 5.725300 5.842388 3.588808 3.511312 23 H 2.540935 4.885265 4.571953 2.135271 3.352777 24 H 1.092491 5.996024 6.171777 3.842229 4.205065 25 H 1.091803 5.148473 5.674384 3.838592 3.689381 26 H 1.089851 4.735992 4.700951 2.566052 3.657916 16 17 18 19 20 16 H 0.000000 17 H 3.289662 0.000000 18 H 2.368972 5.482257 0.000000 19 H 3.086470 5.858613 1.787809 0.000000 20 H 3.633445 6.213480 1.789490 1.791243 0.000000 21 H 3.564058 4.768831 3.773032 2.610558 3.350524 22 H 4.204275 5.715465 3.551279 2.642536 2.324973 23 H 3.845486 4.298929 4.206662 3.661740 3.551430 24 H 3.667186 5.007478 3.185621 3.695855 2.485206 25 H 2.452305 4.269427 2.428849 3.643911 2.869152 26 H 2.868998 3.251583 3.653297 4.206955 3.679369 21 22 23 24 25 21 H 0.000000 22 H 1.832401 0.000000 23 H 1.790832 1.779748 0.000000 24 H 3.695468 2.633737 2.648822 0.000000 25 H 4.210661 3.775605 3.602368 1.792117 0.000000 26 H 3.589625 3.403390 2.438552 1.800696 1.775136 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379512 -0.595368 -0.017558 2 6 0 1.861094 0.876941 -0.303915 3 7 0 -1.715880 -0.355777 0.000209 4 8 0 3.594432 -0.701033 0.164768 5 8 0 1.483913 -1.507777 -0.030040 6 6 0 0.413595 1.098276 0.134650 7 6 0 -0.514098 0.252393 -0.733610 8 8 0 -0.051474 2.457235 0.029816 9 6 0 -2.394905 -1.287723 -0.960209 10 6 0 -1.251553 -1.165480 1.199022 11 6 0 -2.671634 0.717393 0.429320 12 1 0 1.965516 1.099244 -1.375745 13 1 0 2.518569 1.571783 0.231814 14 1 0 0.345094 0.781691 1.184295 15 1 0 0.065329 -0.606528 -1.080667 16 1 0 -0.924522 0.860756 -1.544337 17 1 0 0.664384 3.025341 0.356144 18 1 0 -2.641043 -0.738915 -1.870888 19 1 0 -1.708091 -2.103470 -1.189823 20 1 0 -3.305235 -1.677527 -0.499710 21 1 0 -0.280450 -1.612362 0.939887 22 1 0 -2.022840 -1.904171 1.426321 23 1 0 -1.133126 -0.493953 2.048574 24 1 0 -3.459911 0.268556 1.038173 25 1 0 -3.100133 1.184007 -0.459889 26 1 0 -2.119420 1.469991 0.991842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6501680 0.7267681 0.5739078 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.5079972857 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.130923300 A.U. after 11 cycles Convg = 0.6218D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000127437 RMS 0.000032531 Step number 41 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 6.63D-02 DXMaxT set to 1.99D-01 Eigenvalues --- 0.00265 0.00297 0.00366 0.00389 0.00410 Eigenvalues --- 0.00654 0.00864 0.02000 0.04003 0.04623 Eigenvalues --- 0.04758 0.04934 0.05065 0.05230 0.05482 Eigenvalues --- 0.05785 0.05804 0.05866 0.05878 0.05910 Eigenvalues --- 0.06122 0.06203 0.06694 0.07201 0.08664 Eigenvalues --- 0.09184 0.09791 0.13087 0.13822 0.15133 Eigenvalues --- 0.15763 0.15889 0.16019 0.16024 0.16100 Eigenvalues --- 0.16133 0.16410 0.16600 0.16796 0.17071 Eigenvalues --- 0.18457 0.19997 0.22215 0.23421 0.26429 Eigenvalues --- 0.27071 0.28904 0.30824 0.31666 0.31792 Eigenvalues --- 0.32750 0.33422 0.34224 0.34230 0.34334 Eigenvalues --- 0.34351 0.34388 0.34411 0.34431 0.34495 Eigenvalues --- 0.34570 0.34734 0.34949 0.35161 0.36484 Eigenvalues --- 0.37451 0.41909 0.51439 0.51743 0.82412 Eigenvalues --- 0.96105 1.002961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.90031 0.35712 -0.56796 0.30932 -0.02556 DIIS coeff's: -0.00856 0.03484 0.06476 -0.06503 0.03370 DIIS coeff's: -0.03435 -0.00994 0.02064 -0.00886 -0.00043 Cosine: 0.894 > 0.500 Length: 0.933 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00169704 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99893 -0.00009 -0.00022 -0.00014 -0.00036 2.99857 R2 2.33015 0.00003 0.00002 -0.00003 -0.00001 2.33014 R3 2.41615 0.00005 0.00009 0.00011 0.00020 2.41635 R4 2.88861 0.00002 0.00010 -0.00005 0.00005 2.88867 R5 2.07796 0.00000 0.00005 -0.00004 0.00001 2.07797 R6 2.07189 0.00000 -0.00004 0.00004 0.00000 2.07189 R7 2.89852 0.00006 -0.00013 0.00005 -0.00007 2.89845 R8 2.83585 -0.00003 -0.00003 -0.00010 -0.00013 2.83572 R9 2.87112 0.00008 0.00006 0.00019 0.00025 2.87138 R10 2.83415 -0.00000 0.00002 -0.00005 -0.00003 2.83411 R11 2.88455 0.00005 0.00005 -0.00007 -0.00002 2.88452 R12 2.72150 -0.00004 -0.00009 0.00001 -0.00008 2.72142 R13 2.07584 0.00002 -0.00006 0.00012 0.00006 2.07590 R14 2.06485 -0.00003 0.00007 -0.00004 0.00003 2.06488 R15 2.06649 0.00002 -0.00001 0.00002 0.00001 2.06651 R16 1.83380 0.00000 -0.00003 0.00004 0.00000 1.83380 R17 2.06241 0.00001 0.00000 0.00002 0.00003 2.06244 R18 2.06134 0.00001 0.00001 0.00001 0.00002 2.06136 R19 2.06379 0.00000 0.00001 -0.00000 0.00000 2.06380 R20 2.07861 -0.00001 0.00001 0.00001 0.00001 2.07862 R21 2.06336 -0.00000 0.00005 -0.00006 -0.00001 2.06335 R22 2.05860 -0.00002 -0.00008 0.00007 -0.00002 2.05858 R23 2.06451 -0.00001 -0.00000 -0.00001 -0.00001 2.06450 R24 2.06321 -0.00003 -0.00005 -0.00000 -0.00005 2.06316 R25 2.05952 -0.00002 -0.00000 -0.00003 -0.00003 2.05949 A1 2.01313 0.00003 0.00010 0.00013 0.00022 2.01335 A2 2.01692 -0.00004 0.00009 -0.00019 -0.00010 2.01682 A3 2.25294 0.00000 -0.00018 0.00006 -0.00012 2.25281 A4 1.97350 0.00007 -0.00001 -0.00006 -0.00008 1.97342 A5 1.90967 -0.00003 0.00004 0.00000 0.00004 1.90971 A6 1.87958 -0.00000 0.00003 0.00009 0.00013 1.87971 A7 1.91805 -0.00001 0.00016 -0.00025 -0.00010 1.91795 A8 1.91336 -0.00003 -0.00017 0.00019 0.00003 1.91339 A9 1.86629 0.00001 -0.00005 0.00004 -0.00001 1.86628 A10 1.86981 -0.00001 0.00018 -0.00017 0.00001 1.86982 A11 1.92768 0.00008 -0.00004 0.00003 -0.00001 1.92766 A12 1.93101 -0.00005 -0.00018 -0.00003 -0.00020 1.93081 A13 1.88841 -0.00005 -0.00022 0.00005 -0.00016 1.88825 A14 1.91680 0.00003 0.00011 -0.00003 0.00007 1.91687 A15 1.92873 0.00001 0.00015 0.00014 0.00029 1.92902 A16 1.90930 0.00004 -0.00009 0.00012 0.00003 1.90933 A17 2.00595 -0.00004 0.00011 -0.00009 0.00002 2.00597 A18 1.86656 0.00002 -0.00003 0.00015 0.00013 1.86669 A19 1.86006 -0.00002 -0.00013 -0.00026 -0.00040 1.85966 A20 1.92401 0.00000 0.00032 -0.00006 0.00026 1.92427 A21 1.89797 -0.00001 -0.00016 0.00014 -0.00002 1.89795 A22 2.00840 0.00013 -0.00025 0.00012 -0.00013 2.00827 A23 1.82943 -0.00002 0.00006 0.00003 0.00009 1.82952 A24 1.85585 -0.00005 0.00016 -0.00019 -0.00003 1.85582 A25 1.86920 -0.00001 0.00000 0.00013 0.00012 1.86932 A26 1.91933 -0.00004 -0.00010 -0.00005 -0.00014 1.91918 A27 1.98325 0.00000 0.00014 -0.00004 0.00010 1.98335 A28 1.86473 -0.00003 0.00006 -0.00010 -0.00004 1.86469 A29 1.90053 0.00004 0.00007 0.00008 0.00015 1.90069 A30 1.89045 -0.00001 0.00001 -0.00005 -0.00004 1.89041 A31 1.90601 -0.00001 0.00006 -0.00011 -0.00005 1.90596 A32 1.92028 -0.00002 -0.00004 -0.00001 -0.00006 1.92022 A33 1.92126 -0.00001 -0.00003 0.00001 -0.00002 1.92124 A34 1.92481 0.00000 -0.00007 0.00008 0.00001 1.92483 A35 1.87595 0.00007 0.00024 -0.00004 0.00020 1.87615 A36 1.88485 -0.00003 -0.00003 -0.00005 -0.00008 1.88477 A37 1.89657 0.00001 0.00014 -0.00012 0.00003 1.89660 A38 1.97994 -0.00003 -0.00001 -0.00001 -0.00002 1.97992 A39 1.91579 -0.00003 -0.00019 0.00006 -0.00012 1.91567 A40 1.90868 0.00001 -0.00013 0.00014 0.00001 1.90869 A41 1.90212 0.00002 0.00012 -0.00003 0.00009 1.90221 A42 1.89958 -0.00003 -0.00012 -0.00004 -0.00016 1.89943 A43 1.89538 0.00004 0.00004 0.00014 0.00017 1.89555 A44 1.92442 -0.00000 0.00005 -0.00002 0.00002 1.92444 A45 1.94083 -0.00002 0.00002 -0.00013 -0.00011 1.94072 A46 1.90086 -0.00000 -0.00010 0.00008 -0.00002 1.90084 D1 -2.65576 0.00004 0.00073 0.00308 0.00381 -2.65196 D2 1.48339 0.00003 0.00052 0.00344 0.00396 1.48735 D3 -0.53915 0.00004 0.00054 0.00334 0.00388 -0.53527 D4 0.50520 0.00006 0.00075 0.00303 0.00378 0.50898 D5 -1.63883 0.00005 0.00054 0.00340 0.00393 -1.63490 D6 2.62181 0.00006 0.00055 0.00330 0.00385 2.62567 D7 -1.16434 -0.00000 0.00004 -0.00040 -0.00036 -1.16471 D8 3.02774 0.00002 0.00020 -0.00009 0.00011 3.02786 D9 0.91928 0.00004 0.00036 -0.00032 0.00004 0.91932 D10 0.97503 -0.00000 0.00019 -0.00063 -0.00044 0.97459 D11 -1.11607 0.00002 0.00035 -0.00032 0.00004 -1.11603 D12 3.05865 0.00003 0.00051 -0.00055 -0.00004 3.05862 D13 3.02142 -0.00002 0.00012 -0.00061 -0.00049 3.02093 D14 0.93033 0.00000 0.00028 -0.00030 -0.00002 0.93031 D15 -1.17814 0.00002 0.00044 -0.00053 -0.00009 -1.17823 D16 -3.01222 -0.00001 -0.00083 -0.00057 -0.00140 -3.01362 D17 -0.96396 0.00003 -0.00094 -0.00033 -0.00126 -0.96522 D18 1.14157 0.00000 -0.00066 -0.00046 -0.00112 1.14046 D19 -0.95924 -0.00003 -0.00101 -0.00059 -0.00160 -0.96084 D20 1.08902 0.00001 -0.00112 -0.00035 -0.00146 1.08755 D21 -3.08864 -0.00002 -0.00084 -0.00048 -0.00132 -3.08995 D22 1.18196 -0.00000 -0.00097 -0.00041 -0.00138 1.18058 D23 -3.05297 0.00004 -0.00108 -0.00017 -0.00124 -3.05421 D24 -0.94744 0.00001 -0.00080 -0.00029 -0.00109 -0.94853 D25 -0.96172 0.00004 0.00020 0.00011 0.00031 -0.96141 D26 1.12633 0.00004 0.00020 0.00011 0.00031 1.12663 D27 -3.06015 0.00004 0.00015 0.00012 0.00027 -3.05988 D28 -3.04021 -0.00002 0.00027 0.00014 0.00041 -3.03979 D29 -0.95216 -0.00002 0.00027 0.00014 0.00041 -0.95175 D30 1.14455 -0.00002 0.00022 0.00015 0.00037 1.14492 D31 1.13638 -0.00001 0.00016 -0.00005 0.00012 1.13649 D32 -3.05876 -0.00001 0.00015 -0.00005 0.00011 -3.05865 D33 -0.96206 -0.00002 0.00011 -0.00004 0.00008 -0.96198 D34 -0.57843 -0.00002 0.00001 -0.00038 -0.00037 -0.57881 D35 -2.72068 -0.00001 -0.00010 -0.00032 -0.00042 -2.72110 D36 1.49378 -0.00000 -0.00000 -0.00039 -0.00040 1.49338 D37 1.46306 -0.00001 0.00007 -0.00054 -0.00047 1.46259 D38 -0.67919 -0.00001 -0.00003 -0.00048 -0.00051 -0.67970 D39 -2.74791 -0.00000 0.00006 -0.00056 -0.00049 -2.74841 D40 -2.72097 -0.00001 0.00016 -0.00047 -0.00031 -2.72128 D41 1.41997 -0.00000 0.00005 -0.00040 -0.00035 1.41962 D42 -0.64876 0.00000 0.00014 -0.00048 -0.00033 -0.64909 D43 -3.03829 -0.00004 -0.00094 0.00038 -0.00057 -3.03886 D44 1.14552 -0.00003 -0.00100 0.00045 -0.00056 1.14497 D45 -0.92150 -0.00003 -0.00083 0.00029 -0.00054 -0.92204 D46 1.18436 -0.00001 -0.00112 0.00063 -0.00050 1.18386 D47 -0.91501 0.00000 -0.00118 0.00070 -0.00049 -0.91550 D48 -2.98203 -0.00000 -0.00101 0.00054 -0.00047 -2.98250 D49 -0.89771 0.00004 -0.00101 0.00049 -0.00052 -0.89823 D50 -2.99708 0.00004 -0.00107 0.00056 -0.00051 -2.99759 D51 1.21909 0.00004 -0.00090 0.00041 -0.00050 1.21859 D52 2.49339 0.00007 0.00023 -0.00069 -0.00046 2.49293 D53 0.46774 0.00003 0.00030 -0.00088 -0.00058 0.46716 D54 -1.69502 0.00006 0.00018 -0.00088 -0.00069 -1.69571 D55 -1.61121 0.00004 0.00023 -0.00090 -0.00067 -1.61188 D56 2.64632 -0.00000 0.00030 -0.00109 -0.00078 2.64554 D57 0.48356 0.00002 0.00018 -0.00109 -0.00090 0.48266 D58 0.44558 0.00002 0.00013 -0.00091 -0.00078 0.44479 D59 -1.58008 -0.00002 0.00021 -0.00110 -0.00090 -1.58097 D60 2.54035 0.00000 0.00009 -0.00110 -0.00102 2.53934 D61 -0.74254 0.00000 -0.00045 -0.00116 -0.00161 -0.74415 D62 -2.86068 -0.00001 -0.00031 -0.00107 -0.00138 -2.86206 D63 1.34862 0.00000 -0.00053 -0.00093 -0.00145 1.34717 Item Value Threshold Converged? Maximum Force 0.000127 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.010193 0.010000 NO RMS Displacement 0.001697 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586773 0.000000 3 N 4.102004 3.795418 0.000000 4 O 1.233055 2.390417 5.323139 0.000000 5 O 1.278678 2.429691 3.401143 2.267861 0.000000 6 C 2.599110 1.528618 2.581906 3.653778 2.822807 7 C 3.099177 2.493280 1.533793 4.312609 2.753897 8 O 3.902380 2.503328 3.268526 4.824784 4.252802 9 C 4.916469 4.820031 1.500596 6.123397 3.995590 10 C 3.870383 4.014682 1.519468 4.974141 3.018418 11 C 5.236661 4.593399 1.499749 6.427718 4.735915 12 H 2.210697 1.099613 4.190449 2.876957 2.971415 13 H 2.185809 1.096396 4.658162 2.514740 3.259938 14 H 2.734846 2.126665 2.634953 3.712467 2.833138 15 H 2.547149 2.455375 2.098583 3.744772 1.981147 16 H 3.920661 3.049638 2.119343 5.078737 3.701344 17 H 4.023860 2.546771 4.149818 4.743604 4.623633 18 H 5.354777 5.033701 2.122259 6.561392 4.582539 19 H 4.513607 4.734407 2.114310 5.651997 3.449132 20 H 5.807504 5.766818 2.126638 7.000578 4.816039 21 H 3.003983 3.512204 2.126877 4.053693 2.016545 22 H 4.813754 5.080729 2.127386 5.879495 3.818521 23 H 4.073458 4.045976 2.134258 5.087979 3.491534 24 H 5.995487 5.520543 2.123440 7.171603 5.361048 25 H 5.776961 4.971686 2.120886 6.981174 5.332759 26 H 5.050134 4.226694 2.116608 6.164568 4.784402 6 7 8 9 10 6 C 0.000000 7 C 1.526425 0.000000 8 O 1.440115 2.378299 0.000000 9 C 3.844331 2.441381 4.526429 0.000000 10 C 3.005755 2.507909 3.992857 2.446225 0.000000 11 C 3.121396 2.494495 3.169547 2.455161 2.481129 12 H 2.165539 2.697540 2.808474 4.988178 4.701319 13 H 2.159807 3.445290 2.725834 5.808863 4.758789 14 H 1.098518 2.167395 2.073022 4.048661 2.519520 15 H 2.122506 1.092685 3.260500 2.556270 2.690784 16 H 2.159977 1.093549 2.405103 2.667522 3.426276 17 H 1.955833 3.203845 0.970406 5.448493 4.685488 18 H 4.089660 2.607595 4.529832 1.091395 3.396646 19 H 4.063381 2.680318 5.002785 1.090824 2.606297 20 H 4.683546 3.401327 5.287210 1.092114 2.713939 21 H 2.913533 2.516859 4.178643 2.861048 1.099960 22 H 4.077271 3.404838 4.986848 2.492781 1.091879 23 H 2.931187 2.946201 3.737603 3.357826 1.089354 24 H 4.062371 3.437520 4.173831 2.747525 2.638723 25 H 3.562709 2.761657 3.337277 2.618700 3.419190 26 H 2.698645 2.652823 2.485337 3.389960 2.782669 11 12 13 14 15 11 C 0.000000 12 H 4.990113 0.000000 13 H 5.262506 1.764481 0.000000 14 H 3.108403 3.046446 2.501299 0.000000 15 H 3.394618 2.569859 3.533633 2.671888 0.000000 16 H 2.639958 2.904996 3.938962 3.010467 1.829757 17 H 4.055530 2.899583 2.359762 2.412199 3.951424 18 H 2.722828 4.984367 6.031766 4.534591 2.823328 19 H 3.392207 4.877249 5.779654 4.264631 2.324051 20 H 2.645718 6.021293 6.709076 4.712715 3.584566 21 H 3.377728 4.213979 4.299915 2.489904 2.282745 22 H 2.878939 5.724872 5.842953 3.589968 3.511132 23 H 2.541541 4.884172 4.571449 2.135475 3.351703 24 H 1.092485 5.995550 6.170933 3.840851 4.205117 25 H 1.091778 5.147485 5.672381 3.835942 3.689272 26 H 1.089833 4.735610 4.699431 2.563155 3.657826 16 17 18 19 20 16 H 0.000000 17 H 3.289296 0.000000 18 H 2.368186 5.480919 0.000000 19 H 3.085797 5.858535 1.787791 0.000000 20 H 3.632838 6.212518 1.789491 1.791262 0.000000 21 H 3.564269 4.771059 3.772910 2.609985 3.350394 22 H 4.204219 5.716094 3.551352 2.642335 2.325020 23 H 3.845847 4.300031 4.206863 3.661378 3.551597 24 H 3.667208 5.006173 3.185523 3.695727 2.484929 25 H 2.451924 4.266296 2.429134 3.643950 2.869356 26 H 2.870022 3.250286 3.653679 4.206995 3.679249 21 22 23 24 25 21 H 0.000000 22 H 1.832389 0.000000 23 H 1.790753 1.779743 0.000000 24 H 3.696141 2.634156 2.650028 0.000000 25 H 4.210853 3.775824 3.602817 1.792107 0.000000 26 H 3.590174 3.403288 2.438957 1.800609 1.775088 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379260 -0.595271 -0.017943 2 6 0 1.860979 0.876821 -0.304613 3 7 0 -1.715704 -0.355777 0.000747 4 8 0 3.593609 -0.700668 0.168262 5 8 0 1.484069 -1.508171 -0.034154 6 6 0 0.413595 1.098347 0.134339 7 6 0 -0.514468 0.252643 -0.733678 8 8 0 -0.051516 2.457217 0.029101 9 6 0 -2.396408 -1.285994 -0.960048 10 6 0 -1.250349 -1.167657 1.197859 11 6 0 -2.670129 0.717580 0.432283 12 1 0 1.964954 1.098738 -1.376569 13 1 0 2.518652 1.571885 0.230585 14 1 0 0.345281 0.782152 1.184147 15 1 0 0.064796 -0.606106 -1.081478 16 1 0 -0.925496 0.861403 -1.543812 17 1 0 0.663901 3.025350 0.356350 18 1 0 -2.643097 -0.736037 -1.869902 19 1 0 -1.710439 -2.101998 -1.191306 20 1 0 -3.306555 -1.675625 -0.499035 21 1 0 -0.280055 -1.615227 0.936858 22 1 0 -2.022085 -1.905844 1.425245 23 1 0 -1.129971 -0.497443 2.048161 24 1 0 -3.458390 0.268596 1.041037 25 1 0 -3.098784 1.185874 -0.455937 26 1 0 -2.116955 1.468878 0.995564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6499264 0.7269230 0.5740027 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.5231747116 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -556.130924327 A.U. after 8 cycles Convg = 0.6639D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000150697 RMS 0.000028013 Step number 42 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 1.11D-02 DXMaxT set to 1.99D-01 Eigenvalues --- 0.00163 0.00271 0.00312 0.00373 0.00415 Eigenvalues --- 0.00444 0.00889 0.01882 0.04056 0.04591 Eigenvalues --- 0.04677 0.04958 0.05103 0.05236 0.05480 Eigenvalues --- 0.05782 0.05825 0.05867 0.05901 0.05909 Eigenvalues --- 0.06117 0.06324 0.06645 0.07200 0.08659 Eigenvalues --- 0.09184 0.09780 0.13120 0.13847 0.15147 Eigenvalues --- 0.15788 0.15849 0.16010 0.16072 0.16109 Eigenvalues --- 0.16133 0.16401 0.16567 0.16888 0.16967 Eigenvalues --- 0.18454 0.20856 0.22281 0.24508 0.26430 Eigenvalues --- 0.27001 0.28781 0.31450 0.31733 0.32556 Eigenvalues --- 0.33082 0.33589 0.34222 0.34234 0.34326 Eigenvalues --- 0.34372 0.34395 0.34402 0.34428 0.34487 Eigenvalues --- 0.34572 0.34737 0.35019 0.35256 0.36716 Eigenvalues --- 0.37458 0.41168 0.50932 0.52339 0.83355 Eigenvalues --- 0.97099 1.004541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.89838 -1.82482 0.02024 -0.26832 0.14532 DIIS coeff's: 0.05347 -0.02127 -0.00335 -0.00823 0.01863 DIIS coeff's: 0.00127 -0.02560 0.01444 0.00645 -0.01237 DIIS coeff's: 0.00574 Cosine: 0.928 > 0.500 Length: 0.979 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00532330 RMS(Int)= 0.00002534 Iteration 2 RMS(Cart)= 0.00002918 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99857 -0.00004 -0.00086 -0.00003 -0.00089 2.99767 R2 2.33014 0.00004 -0.00002 0.00001 -0.00001 2.33012 R3 2.41635 -0.00004 0.00047 0.00009 0.00056 2.41691 R4 2.88867 0.00001 0.00015 0.00002 0.00017 2.88884 R5 2.07797 0.00000 0.00001 0.00004 0.00006 2.07802 R6 2.07189 -0.00000 -0.00001 0.00001 -0.00000 2.07188 R7 2.89845 0.00008 -0.00012 0.00011 -0.00001 2.89844 R8 2.83572 0.00001 -0.00025 0.00004 -0.00021 2.83551 R9 2.87138 0.00001 0.00045 -0.00004 0.00041 2.87179 R10 2.83411 -0.00001 -0.00005 -0.00016 -0.00022 2.83390 R11 2.88452 0.00006 -0.00006 0.00006 -0.00000 2.88452 R12 2.72142 0.00000 -0.00017 0.00004 -0.00012 2.72130 R13 2.07590 0.00002 0.00006 0.00016 0.00022 2.07612 R14 2.06488 -0.00001 0.00000 0.00011 0.00011 2.06498 R15 2.06651 0.00001 0.00006 -0.00004 0.00002 2.06653 R16 1.83380 0.00001 -0.00004 0.00007 0.00003 1.83383 R17 2.06244 0.00000 0.00005 -0.00001 0.00005 2.06248 R18 2.06136 0.00001 0.00003 0.00001 0.00004 2.06140 R19 2.06380 0.00000 0.00001 0.00001 0.00002 2.06382 R20 2.07862 -0.00002 -0.00003 -0.00014 -0.00017 2.07846 R21 2.06335 0.00000 0.00000 0.00000 0.00001 2.06336 R22 2.05858 -0.00001 -0.00007 -0.00000 -0.00007 2.05851 R23 2.06450 0.00000 -0.00002 0.00001 -0.00000 2.06449 R24 2.06316 -0.00002 -0.00012 -0.00002 -0.00013 2.06303 R25 2.05949 -0.00002 -0.00008 -0.00000 -0.00008 2.05941 A1 2.01335 0.00002 0.00053 0.00022 0.00075 2.01410 A2 2.01682 -0.00003 -0.00028 -0.00017 -0.00045 2.01638 A3 2.25281 0.00001 -0.00025 -0.00005 -0.00030 2.25252 A4 1.97342 0.00005 -0.00028 -0.00021 -0.00050 1.97293 A5 1.90971 -0.00002 0.00019 0.00022 0.00041 1.91011 A6 1.87971 -0.00000 0.00028 0.00008 0.00036 1.88007 A7 1.91795 -0.00002 -0.00015 -0.00032 -0.00048 1.91747 A8 1.91339 -0.00003 0.00002 0.00008 0.00010 1.91349 A9 1.86628 0.00002 -0.00003 0.00018 0.00015 1.86644 A10 1.86982 -0.00002 0.00017 0.00001 0.00018 1.87000 A11 1.92766 0.00006 -0.00016 0.00015 -0.00001 1.92765 A12 1.93081 -0.00001 -0.00031 -0.00006 -0.00037 1.93045 A13 1.88825 -0.00002 -0.00052 0.00005 -0.00046 1.88778 A14 1.91687 0.00001 0.00018 0.00010 0.00028 1.91715 A15 1.92902 -0.00002 0.00061 -0.00024 0.00037 1.92940 A16 1.90933 0.00002 -0.00013 0.00004 -0.00009 1.90924 A17 2.00597 -0.00006 0.00000 0.00007 0.00007 2.00604 A18 1.86669 0.00003 0.00031 -0.00002 0.00029 1.86698 A19 1.85966 0.00004 -0.00079 -0.00000 -0.00079 1.85887 A20 1.92427 -0.00002 0.00079 -0.00003 0.00076 1.92503 A21 1.89795 -0.00001 -0.00013 -0.00006 -0.00019 1.89776 A22 2.00827 0.00015 -0.00017 0.00011 -0.00006 2.00821 A23 1.82952 -0.00003 0.00023 -0.00024 -0.00001 1.82950 A24 1.85582 -0.00005 0.00001 0.00009 0.00010 1.85592 A25 1.86932 -0.00004 0.00008 -0.00003 0.00006 1.86938 A26 1.91918 -0.00004 -0.00042 -0.00006 -0.00048 1.91870 A27 1.98335 0.00001 0.00031 0.00014 0.00045 1.98380 A28 1.86469 -0.00001 -0.00004 -0.00001 -0.00005 1.86464 A29 1.90069 0.00002 0.00029 -0.00001 0.00027 1.90096 A30 1.89041 0.00001 -0.00013 0.00009 -0.00004 1.89037 A31 1.90596 0.00000 -0.00008 0.00008 -0.00000 1.90595 A32 1.92022 -0.00001 -0.00007 -0.00014 -0.00021 1.92000 A33 1.92124 -0.00001 -0.00002 -0.00006 -0.00008 1.92117 A34 1.92483 -0.00000 0.00002 0.00005 0.00006 1.92489 A35 1.87615 0.00003 0.00034 -0.00020 0.00014 1.87629 A36 1.88477 -0.00002 -0.00018 0.00005 -0.00013 1.88464 A37 1.89660 0.00000 0.00005 -0.00001 0.00003 1.89663 A38 1.97992 -0.00001 0.00003 0.00015 0.00018 1.98010 A39 1.91567 -0.00002 -0.00028 -0.00026 -0.00053 1.91513 A40 1.90869 0.00001 0.00005 0.00025 0.00030 1.90899 A41 1.90221 0.00001 0.00024 -0.00003 0.00021 1.90242 A42 1.89943 -0.00001 -0.00038 0.00002 -0.00036 1.89907 A43 1.89555 0.00002 0.00036 -0.00002 0.00033 1.89588 A44 1.92444 -0.00000 0.00006 0.00001 0.00007 1.92451 A45 1.94072 -0.00001 -0.00019 -0.00008 -0.00027 1.94046 A46 1.90084 -0.00000 -0.00010 0.00011 0.00001 1.90085 D1 -2.65196 0.00004 0.00771 0.00687 0.01458 -2.63737 D2 1.48735 0.00004 0.00798 0.00727 0.01524 1.50259 D3 -0.53527 0.00004 0.00775 0.00690 0.01465 -0.52062 D4 0.50898 0.00005 0.00755 0.00667 0.01422 0.52320 D5 -1.63490 0.00006 0.00782 0.00707 0.01488 -1.62002 D6 2.62567 0.00005 0.00759 0.00670 0.01429 2.63996 D7 -1.16471 0.00002 -0.00072 -0.00099 -0.00171 -1.16642 D8 3.02786 -0.00000 0.00039 -0.00106 -0.00067 3.02719 D9 0.91932 0.00003 0.00033 -0.00101 -0.00069 0.91863 D10 0.97459 0.00002 -0.00080 -0.00109 -0.00189 0.97271 D11 -1.11603 -0.00001 0.00032 -0.00116 -0.00085 -1.11688 D12 3.05862 0.00003 0.00025 -0.00111 -0.00086 3.05776 D13 3.02093 0.00001 -0.00091 -0.00101 -0.00192 3.01901 D14 0.93031 -0.00001 0.00020 -0.00108 -0.00088 0.92943 D15 -1.17823 0.00002 0.00014 -0.00103 -0.00089 -1.17912 D16 -3.01362 0.00001 -0.00259 -0.00031 -0.00290 -3.01652 D17 -0.96522 0.00003 -0.00243 -0.00045 -0.00288 -0.96810 D18 1.14046 -0.00000 -0.00196 -0.00037 -0.00232 1.13813 D19 -0.96084 0.00000 -0.00320 -0.00016 -0.00336 -0.96420 D20 1.08755 0.00002 -0.00303 -0.00030 -0.00333 1.08422 D21 -3.08995 -0.00001 -0.00256 -0.00022 -0.00278 -3.09273 D22 1.18058 0.00001 -0.00274 -0.00039 -0.00314 1.17744 D23 -3.05421 0.00003 -0.00258 -0.00054 -0.00312 -3.05732 D24 -0.94853 0.00001 -0.00211 -0.00045 -0.00256 -0.95109 D25 -0.96141 0.00002 0.00044 -0.00031 0.00013 -0.96128 D26 1.12663 0.00002 0.00044 -0.00043 0.00000 1.12664 D27 -3.05988 0.00002 0.00034 -0.00028 0.00006 -3.05983 D28 -3.03979 -0.00003 0.00081 -0.00052 0.00029 -3.03951 D29 -0.95175 -0.00003 0.00081 -0.00064 0.00017 -0.95158 D30 1.14492 -0.00003 0.00070 -0.00049 0.00022 1.14514 D31 1.13649 0.00000 0.00027 -0.00032 -0.00005 1.13644 D32 -3.05865 0.00000 0.00027 -0.00044 -0.00017 -3.05882 D33 -0.96198 0.00000 0.00017 -0.00029 -0.00012 -0.96210 D34 -0.57881 0.00000 -0.00048 -0.00055 -0.00102 -0.57983 D35 -2.72110 0.00000 -0.00061 -0.00065 -0.00125 -2.72235 D36 1.49338 0.00000 -0.00059 -0.00097 -0.00156 1.49182 D37 1.46259 0.00000 -0.00065 -0.00043 -0.00108 1.46151 D38 -0.67970 0.00000 -0.00079 -0.00053 -0.00131 -0.68101 D39 -2.74841 -0.00000 -0.00077 -0.00085 -0.00162 -2.75003 D40 -2.72128 -0.00001 -0.00039 -0.00042 -0.00081 -2.72209 D41 1.41962 -0.00001 -0.00052 -0.00052 -0.00104 1.41858 D42 -0.64909 -0.00002 -0.00050 -0.00084 -0.00135 -0.65044 D43 -3.03886 -0.00003 -0.00048 0.00019 -0.00029 -3.03915 D44 1.14497 -0.00002 -0.00047 0.00019 -0.00028 1.14468 D45 -0.92204 -0.00002 -0.00035 0.00006 -0.00028 -0.92232 D46 1.18386 -0.00000 -0.00062 0.00016 -0.00046 1.18340 D47 -0.91550 0.00000 -0.00061 0.00016 -0.00046 -0.91595 D48 -2.98250 0.00000 -0.00049 0.00003 -0.00046 -2.98296 D49 -0.89823 0.00003 -0.00048 0.00018 -0.00030 -0.89853 D50 -2.99759 0.00004 -0.00047 0.00018 -0.00029 -2.99788 D51 1.21859 0.00003 -0.00034 0.00005 -0.00029 1.21830 D52 2.49293 0.00006 -0.00087 -0.00164 -0.00251 2.49042 D53 0.46716 0.00003 -0.00112 -0.00138 -0.00250 0.46467 D54 -1.69571 0.00006 -0.00129 -0.00150 -0.00279 -1.69850 D55 -1.61188 0.00002 -0.00144 -0.00154 -0.00298 -1.61486 D56 2.64554 -0.00002 -0.00169 -0.00128 -0.00297 2.64257 D57 0.48266 0.00002 -0.00186 -0.00139 -0.00326 0.47941 D58 0.44479 0.00001 -0.00162 -0.00163 -0.00326 0.44154 D59 -1.58097 -0.00002 -0.00187 -0.00137 -0.00324 -1.58422 D60 2.53934 0.00002 -0.00204 -0.00149 -0.00353 2.53581 D61 -0.74415 0.00001 -0.00421 -0.00075 -0.00496 -0.74912 D62 -2.86206 -0.00000 -0.00347 -0.00085 -0.00432 -2.86638 D63 1.34717 0.00000 -0.00391 -0.00078 -0.00469 1.34248 Item Value Threshold Converged? Maximum Force 0.000151 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.034314 0.010000 NO RMS Displacement 0.005324 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586301 0.000000 3 N 4.099779 3.794592 0.000000 4 O 1.233047 2.390548 5.318954 0.000000 5 O 1.278975 2.429179 3.400794 2.267964 0.000000 6 C 2.598363 1.528709 2.581846 3.650562 2.825410 7 C 3.099409 2.493274 1.533787 4.313536 2.753060 8 O 3.901649 2.503408 3.269451 4.821946 4.254675 9 C 4.917626 4.820331 1.500487 6.125305 3.995646 10 C 3.864877 4.013369 1.519684 4.963142 3.018191 11 C 5.232307 4.591245 1.499635 6.419862 4.735065 12 H 2.210604 1.099643 4.188728 2.883552 2.965229 13 H 2.185667 1.096394 4.657897 2.512005 3.262393 14 H 2.734071 2.127048 2.634927 3.704831 2.841147 15 H 2.548296 2.454685 2.098607 3.748596 1.977967 16 H 3.922539 3.050659 2.119420 5.083398 3.699758 17 H 4.023961 2.548514 4.149791 4.740777 4.626735 18 H 5.357745 5.034674 2.122381 6.567140 4.582461 19 H 4.516482 4.735329 2.114199 5.656870 3.449471 20 H 5.807372 5.766673 2.126548 6.999786 4.816265 21 H 3.000139 3.512542 2.127108 4.045063 2.017060 22 H 4.809605 5.079889 2.127482 5.869737 3.819550 23 H 4.063139 4.042095 2.134445 5.069188 3.489418 24 H 5.990710 5.518509 2.123493 7.161998 5.360857 25 H 5.774044 4.969514 2.120472 6.976837 5.331387 26 H 5.043950 4.223941 2.116721 6.153180 4.783408 6 7 8 9 10 6 C 0.000000 7 C 1.526424 0.000000 8 O 1.440049 2.377544 0.000000 9 C 3.844505 2.441453 4.525511 0.000000 10 C 3.007575 2.508071 3.997372 2.445903 0.000000 11 C 3.119062 2.494082 3.169431 2.455218 2.481536 12 H 2.165293 2.696243 2.808550 4.986677 4.698395 13 H 2.159961 3.445240 2.725699 5.809372 4.759496 14 H 1.098636 2.168036 2.072918 4.049808 2.523174 15 H 2.122587 1.092741 3.259363 2.557814 2.689261 16 H 2.159636 1.093559 2.402711 2.666540 3.426583 17 H 1.955754 3.203770 0.970424 5.447652 4.688424 18 H 4.089368 2.607895 4.527160 1.091419 3.396601 19 H 4.064555 2.680394 5.002339 1.090844 2.605696 20 H 4.683544 3.401374 5.286849 1.092125 2.713600 21 H 2.917693 2.517505 4.184258 2.860210 1.099872 22 H 4.078820 3.405139 4.990531 2.492729 1.091882 23 H 2.931388 2.945583 3.743229 3.357829 1.089317 24 H 4.060732 3.437319 4.174683 2.747586 2.639494 25 H 3.559173 2.760701 3.333688 2.618694 3.419324 26 H 2.695946 2.652720 2.487265 3.390102 2.783200 11 12 13 14 15 11 C 0.000000 12 H 4.988978 0.000000 13 H 5.260150 1.764604 0.000000 14 H 3.103343 3.046535 2.502126 0.000000 15 H 3.394453 2.566378 3.533210 2.673887 0.000000 16 H 2.640740 2.905622 3.939069 3.010023 1.830080 17 H 4.053156 2.903117 2.360964 2.410212 3.951376 18 H 2.723166 4.984070 6.032172 4.534758 2.825809 19 H 3.392201 4.875049 5.781211 4.268149 2.325524 20 H 2.645913 6.019672 6.709314 4.713274 3.585782 21 H 3.378149 4.211077 4.303053 2.498481 2.280812 22 H 2.878771 5.722270 5.843932 3.593017 3.510741 23 H 2.542621 4.880069 4.569704 2.135662 3.348735 24 H 1.092482 5.994249 6.169007 3.836794 4.205130 25 H 1.091709 5.146660 5.669201 3.829930 3.689417 26 H 1.089791 4.734941 4.696377 2.555693 3.657220 16 17 18 19 20 16 H 0.000000 17 H 3.288667 0.000000 18 H 2.367208 5.478969 0.000000 19 H 3.084315 5.858734 1.787694 0.000000 20 H 3.632155 6.211580 1.789472 1.791327 0.000000 21 H 3.564469 4.776204 3.772374 2.608595 3.349434 22 H 4.204292 5.718226 3.551357 2.642514 2.324687 23 H 3.846375 4.302855 4.207195 3.660790 3.551986 24 H 3.667752 5.004365 3.185619 3.695887 2.485096 25 H 2.451975 4.261464 2.429402 3.643815 2.869736 26 H 2.871884 3.248477 3.654238 4.207058 3.679369 21 22 23 24 25 21 H 0.000000 22 H 1.832428 0.000000 23 H 1.790313 1.779906 0.000000 24 H 3.696778 2.634197 2.651977 0.000000 25 H 4.210843 3.775633 3.603599 1.792091 0.000000 26 H 3.591108 3.403027 2.439923 1.800408 1.775004 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377680 -0.595698 -0.019298 2 6 0 1.860729 0.875972 -0.307914 3 7 0 -1.715002 -0.355565 0.002555 4 8 0 3.589728 -0.700647 0.181530 5 8 0 1.483544 -1.509716 -0.048810 6 6 0 0.414038 1.099137 0.132805 7 6 0 -0.515901 0.254353 -0.734099 8 8 0 -0.050197 2.458178 0.026815 9 6 0 -2.400386 -1.281515 -0.958863 10 6 0 -1.245888 -1.172989 1.194692 11 6 0 -2.666139 0.717478 0.441670 12 1 0 1.962725 1.095972 -1.380486 13 1 0 2.519671 1.571633 0.224938 14 1 0 0.346585 0.784128 1.183148 15 1 0 0.062783 -0.603734 -1.084663 16 1 0 -0.929168 0.864634 -1.541959 17 1 0 0.664384 3.025829 0.356768 18 1 0 -2.650013 -0.728285 -1.865956 19 1 0 -1.716164 -2.097415 -1.195690 20 1 0 -3.309200 -1.671787 -0.495742 21 1 0 -0.277760 -1.621577 0.927831 22 1 0 -2.018291 -1.910253 1.422815 23 1 0 -1.119799 -0.506178 2.046793 24 1 0 -3.452994 0.267537 1.051530 25 1 0 -3.097028 1.189616 -0.443344 26 1 0 -2.110110 1.465890 1.005900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6484127 0.7276359 0.5743953 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.5734102221 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.130926733 A.U. after 10 cycles Convg = 0.6987D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000238864 RMS 0.000044612 Step number 43 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 3.94D-02 DXMaxT set to 1.99D-01 Eigenvalues --- 0.00094 0.00270 0.00303 0.00377 0.00403 Eigenvalues --- 0.00437 0.00887 0.01809 0.03991 0.04596 Eigenvalues --- 0.04648 0.04999 0.05110 0.05260 0.05483 Eigenvalues --- 0.05785 0.05823 0.05859 0.05901 0.05929 Eigenvalues --- 0.06190 0.06305 0.06639 0.07208 0.08639 Eigenvalues --- 0.09188 0.09766 0.13203 0.13791 0.15235 Eigenvalues --- 0.15735 0.15862 0.16014 0.16096 0.16135 Eigenvalues --- 0.16165 0.16393 0.16573 0.16924 0.17054 Eigenvalues --- 0.18459 0.21368 0.22153 0.25447 0.26434 Eigenvalues --- 0.27239 0.28823 0.31601 0.31799 0.32407 Eigenvalues --- 0.33039 0.33880 0.34215 0.34235 0.34333 Eigenvalues --- 0.34355 0.34392 0.34413 0.34465 0.34550 Eigenvalues --- 0.34598 0.34743 0.35072 0.35293 0.36967 Eigenvalues --- 0.39874 0.41373 0.49776 0.52153 0.86444 Eigenvalues --- 0.98963 1.000951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.64382 -3.49105 1.27488 0.29833 0.51885 DIIS coeff's: -0.13385 -0.14766 0.04646 0.00699 0.10998 DIIS coeff's: -0.10074 -0.03224 0.00208 -0.00285 0.02520 DIIS coeff's: -0.02477 0.00658 Cosine: 0.899 > 0.500 Length: 1.483 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00618165 RMS(Int)= 0.00004262 Iteration 2 RMS(Cart)= 0.00004829 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99767 0.00007 -0.00037 -0.00003 -0.00040 2.99727 R2 2.33012 0.00006 0.00007 0.00001 0.00008 2.33020 R3 2.41691 -0.00024 0.00024 -0.00001 0.00023 2.41714 R4 2.88884 0.00000 -0.00003 0.00021 0.00018 2.88902 R5 2.07802 0.00000 0.00006 0.00003 0.00009 2.07811 R6 2.07188 -0.00002 -0.00001 -0.00010 -0.00011 2.07178 R7 2.89844 0.00007 0.00004 -0.00013 -0.00009 2.89835 R8 2.83551 0.00004 -0.00003 -0.00005 -0.00007 2.83543 R9 2.87179 -0.00008 0.00007 -0.00010 -0.00003 2.87176 R10 2.83390 0.00004 -0.00014 0.00009 -0.00005 2.83385 R11 2.88452 0.00010 -0.00018 0.00025 0.00007 2.88459 R12 2.72130 0.00003 0.00018 -0.00024 -0.00006 2.72124 R13 2.07612 0.00002 0.00026 -0.00004 0.00022 2.07634 R14 2.06498 0.00005 0.00035 0.00006 0.00041 2.06539 R15 2.06653 -0.00000 0.00003 -0.00003 0.00000 2.06653 R16 1.83383 0.00002 0.00008 -0.00003 0.00005 1.83388 R17 2.06248 -0.00001 0.00000 0.00001 0.00002 2.06250 R18 2.06140 -0.00000 0.00004 -0.00003 0.00001 2.06141 R19 2.06382 -0.00001 0.00001 -0.00001 0.00000 2.06382 R20 2.07846 0.00003 -0.00026 0.00015 -0.00012 2.07834 R21 2.06336 -0.00001 0.00000 -0.00004 -0.00004 2.06332 R22 2.05851 0.00001 -0.00002 -0.00003 -0.00005 2.05846 R23 2.06449 0.00001 -0.00001 0.00004 0.00003 2.06452 R24 2.06303 0.00002 -0.00008 0.00004 -0.00004 2.06299 R25 2.05941 -0.00002 -0.00007 0.00002 -0.00005 2.05936 A1 2.01410 0.00000 0.00049 0.00028 0.00077 2.01488 A2 2.01638 0.00000 -0.00044 -0.00013 -0.00057 2.01581 A3 2.25252 -0.00000 -0.00005 -0.00014 -0.00019 2.25233 A4 1.97293 0.00005 -0.00083 -0.00048 -0.00131 1.97162 A5 1.91011 -0.00001 0.00050 0.00023 0.00073 1.91084 A6 1.88007 -0.00001 0.00041 -0.00014 0.00027 1.88034 A7 1.91747 -0.00003 -0.00071 0.00014 -0.00058 1.91689 A8 1.91349 -0.00002 0.00027 -0.00001 0.00026 1.91375 A9 1.86644 0.00003 0.00046 0.00030 0.00076 1.86720 A10 1.87000 -0.00005 0.00010 -0.00028 -0.00017 1.86983 A11 1.92765 0.00002 0.00001 0.00000 0.00001 1.92766 A12 1.93045 0.00008 0.00011 0.00019 0.00030 1.93074 A13 1.88778 0.00005 -0.00037 0.00012 -0.00025 1.88754 A14 1.91715 -0.00003 0.00002 -0.00002 0.00000 1.91715 A15 1.92940 -0.00006 0.00012 -0.00003 0.00009 1.92948 A16 1.90924 0.00002 -0.00020 -0.00001 -0.00021 1.90902 A17 2.00604 -0.00013 0.00012 -0.00005 0.00008 2.00611 A18 1.86698 0.00005 0.00014 0.00012 0.00025 1.86723 A19 1.85887 0.00013 -0.00022 0.00012 -0.00009 1.85878 A20 1.92503 -0.00007 0.00042 0.00004 0.00046 1.92550 A21 1.89776 -0.00001 -0.00023 -0.00023 -0.00046 1.89730 A22 2.00821 0.00016 0.00021 -0.00002 0.00018 2.00839 A23 1.82950 -0.00000 -0.00044 0.00032 -0.00011 1.82939 A24 1.85592 -0.00007 0.00054 -0.00039 0.00014 1.85607 A25 1.86938 -0.00008 -0.00033 -0.00016 -0.00049 1.86889 A26 1.91870 -0.00000 -0.00031 0.00012 -0.00019 1.91851 A27 1.98380 0.00001 0.00037 0.00014 0.00051 1.98431 A28 1.86464 0.00001 -0.00023 0.00011 -0.00012 1.86453 A29 1.90096 -0.00001 0.00012 -0.00012 0.00000 1.90096 A30 1.89037 0.00002 0.00022 -0.00024 -0.00002 1.89035 A31 1.90595 0.00001 -0.00004 0.00010 0.00006 1.90602 A32 1.92000 -0.00000 -0.00030 0.00020 -0.00009 1.91991 A33 1.92117 -0.00000 -0.00008 0.00008 -0.00000 1.92117 A34 1.92489 -0.00001 0.00009 -0.00004 0.00005 1.92494 A35 1.87629 0.00001 0.00009 0.00020 0.00028 1.87658 A36 1.88464 0.00000 0.00002 -0.00018 -0.00016 1.88449 A37 1.89663 -0.00001 -0.00005 0.00013 0.00007 1.89671 A38 1.98010 -0.00000 0.00009 -0.00010 -0.00001 1.98009 A39 1.91513 0.00001 -0.00063 0.00025 -0.00039 1.91474 A40 1.90899 -0.00000 0.00049 -0.00028 0.00021 1.90920 A41 1.90242 -0.00002 0.00014 -0.00001 0.00013 1.90255 A42 1.89907 0.00005 -0.00026 0.00037 0.00011 1.89918 A43 1.89588 -0.00001 0.00018 -0.00006 0.00012 1.89601 A44 1.92451 -0.00002 -0.00010 0.00001 -0.00009 1.92442 A45 1.94046 0.00001 0.00008 -0.00021 -0.00013 1.94033 A46 1.90085 -0.00002 -0.00004 -0.00009 -0.00013 1.90071 D1 -2.63737 0.00004 0.01404 0.00599 0.02003 -2.61734 D2 1.50259 0.00005 0.01518 0.00598 0.02116 1.52375 D3 -0.52062 0.00003 0.01414 0.00557 0.01972 -0.50090 D4 0.52320 0.00003 0.01344 0.00558 0.01902 0.54222 D5 -1.62002 0.00005 0.01458 0.00557 0.02015 -1.59987 D6 2.63996 0.00003 0.01355 0.00516 0.01871 2.65867 D7 -1.16642 0.00006 -0.00185 -0.00120 -0.00304 -1.16946 D8 3.02719 -0.00004 -0.00150 -0.00132 -0.00282 3.02437 D9 0.91863 0.00002 -0.00138 -0.00108 -0.00246 0.91617 D10 0.97271 0.00005 -0.00231 -0.00113 -0.00345 0.96926 D11 -1.11688 -0.00004 -0.00197 -0.00125 -0.00322 -1.12010 D12 3.05776 0.00001 -0.00185 -0.00102 -0.00287 3.05489 D13 3.01901 0.00006 -0.00202 -0.00069 -0.00271 3.01631 D14 0.92943 -0.00004 -0.00167 -0.00081 -0.00248 0.92695 D15 -1.17912 0.00002 -0.00155 -0.00058 -0.00213 -1.18125 D16 -3.01652 0.00002 -0.00144 -0.00025 -0.00170 -3.01821 D17 -0.96810 0.00001 -0.00204 -0.00024 -0.00228 -0.97038 D18 1.13813 -0.00002 -0.00157 -0.00011 -0.00168 1.13646 D19 -0.96420 0.00006 -0.00181 -0.00027 -0.00208 -0.96628 D20 1.08422 0.00004 -0.00241 -0.00026 -0.00266 1.08155 D21 -3.09273 0.00002 -0.00194 -0.00012 -0.00207 -3.09480 D22 1.17744 0.00005 -0.00159 -0.00017 -0.00176 1.17568 D23 -3.05732 0.00003 -0.00218 -0.00016 -0.00234 -3.05967 D24 -0.95109 0.00001 -0.00172 -0.00003 -0.00174 -0.95284 D25 -0.96128 -0.00001 -0.00010 -0.00006 -0.00016 -0.96144 D26 1.12664 -0.00001 -0.00026 -0.00003 -0.00028 1.12636 D27 -3.05983 -0.00001 -0.00005 -0.00015 -0.00020 -3.06002 D28 -3.03951 -0.00003 0.00004 0.00002 0.00005 -3.03945 D29 -0.95158 -0.00003 -0.00012 0.00006 -0.00007 -0.95165 D30 1.14514 -0.00003 0.00008 -0.00007 0.00002 1.14515 D31 1.13644 0.00003 0.00011 -0.00001 0.00010 1.13654 D32 -3.05882 0.00003 -0.00005 0.00003 -0.00003 -3.05884 D33 -0.96210 0.00003 0.00016 -0.00009 0.00006 -0.96204 D34 -0.57983 0.00003 -0.00192 -0.00043 -0.00235 -0.58218 D35 -2.72235 0.00003 -0.00209 -0.00032 -0.00241 -2.72476 D36 1.49182 0.00003 -0.00266 0.00005 -0.00261 1.48921 D37 1.46151 0.00000 -0.00200 -0.00069 -0.00269 1.45882 D38 -0.68101 0.00000 -0.00217 -0.00058 -0.00275 -0.68377 D39 -2.75003 0.00001 -0.00274 -0.00021 -0.00295 -2.75298 D40 -2.72209 -0.00004 -0.00214 -0.00065 -0.00279 -2.72488 D41 1.41858 -0.00004 -0.00231 -0.00054 -0.00285 1.41573 D42 -0.65044 -0.00004 -0.00287 -0.00018 -0.00305 -0.65349 D43 -3.03915 -0.00002 0.00048 0.00058 0.00106 -3.03809 D44 1.14468 -0.00002 0.00067 0.00035 0.00103 1.14571 D45 -0.92232 -0.00002 0.00077 0.00029 0.00106 -0.92127 D46 1.18340 0.00002 0.00028 0.00082 0.00109 1.18449 D47 -0.91595 0.00002 0.00047 0.00059 0.00106 -0.91490 D48 -2.98296 0.00002 0.00057 0.00052 0.00109 -2.98187 D49 -0.89853 0.00001 0.00064 0.00070 0.00134 -0.89719 D50 -2.99788 0.00001 0.00084 0.00047 0.00130 -2.99658 D51 1.21830 0.00001 0.00094 0.00040 0.00134 1.21963 D52 2.49042 0.00005 -0.00181 -0.00095 -0.00276 2.48766 D53 0.46467 0.00003 -0.00116 -0.00124 -0.00239 0.46228 D54 -1.69850 0.00007 -0.00121 -0.00138 -0.00259 -1.70108 D55 -1.61486 -0.00001 -0.00192 -0.00094 -0.00285 -1.61771 D56 2.64257 -0.00004 -0.00126 -0.00122 -0.00249 2.64008 D57 0.47941 0.00001 -0.00131 -0.00137 -0.00268 0.47673 D58 0.44154 0.00002 -0.00209 -0.00111 -0.00321 0.43833 D59 -1.58422 -0.00001 -0.00144 -0.00140 -0.00285 -1.58706 D60 2.53581 0.00003 -0.00149 -0.00155 -0.00304 2.53277 D61 -0.74912 0.00004 -0.00110 0.00024 -0.00085 -0.74997 D62 -2.86638 0.00000 -0.00077 0.00020 -0.00056 -2.86694 D63 1.34248 0.00001 -0.00102 0.00020 -0.00082 1.34167 Item Value Threshold Converged? Maximum Force 0.000239 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.041467 0.010000 NO RMS Displacement 0.006181 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586088 0.000000 3 N 4.096860 3.793729 0.000000 4 O 1.233089 2.390964 5.313220 0.000000 5 O 1.279096 2.428663 3.400640 2.268009 0.000000 6 C 2.597138 1.528804 2.581987 3.645811 2.828546 7 C 3.099649 2.493194 1.533739 4.314526 2.752212 8 O 3.900592 2.503525 3.271161 4.817654 4.257082 9 C 4.917316 4.819805 1.500447 6.125737 3.994022 10 C 3.858179 4.011724 1.519668 4.948951 3.019326 11 C 5.228401 4.590615 1.499607 6.411161 4.735500 12 H 2.210991 1.099691 4.186069 2.893018 2.957144 13 H 2.185645 1.096337 4.657879 2.508414 3.265421 14 H 2.731715 2.127406 2.634925 3.693148 2.849918 15 H 2.549229 2.453374 2.098632 3.753052 1.973684 16 H 3.924788 3.051695 2.119489 5.089162 3.697747 17 H 4.022622 2.548829 4.151081 4.734896 4.629774 18 H 5.359526 5.034746 2.122354 6.572334 4.580364 19 H 4.517206 4.734630 2.114155 5.659988 3.447061 20 H 5.805634 5.765933 2.126560 6.996864 4.815051 21 H 2.995450 3.513033 2.127262 4.033826 2.019266 22 H 4.804376 5.078786 2.127335 5.856854 3.821952 23 H 4.051156 4.037475 2.134466 5.045786 3.489077 24 H 5.985228 5.517219 2.123576 7.149881 5.361210 25 H 5.772950 4.970352 2.120509 6.973768 5.331609 26 H 5.038756 4.222932 2.116766 6.141067 4.784773 6 7 8 9 10 6 C 0.000000 7 C 1.526461 0.000000 8 O 1.440019 2.377468 0.000000 9 C 3.844554 2.441227 4.525752 0.000000 10 C 3.008883 2.508027 4.001247 2.445641 0.000000 11 C 3.118520 2.494275 3.171799 2.455165 2.481575 12 H 2.164989 2.694038 2.809604 4.983172 4.694345 13 H 2.160192 3.445126 2.725078 5.809331 4.760193 14 H 1.098751 2.168491 2.072645 4.050576 2.525858 15 H 2.122409 1.092959 3.258715 2.558634 2.687882 16 H 2.159532 1.093560 2.401695 2.665556 3.426658 17 H 1.955666 3.203760 0.970450 5.447840 4.691811 18 H 4.088917 2.607714 4.525912 1.091427 3.396406 19 H 4.064959 2.679986 5.002370 1.090850 2.605390 20 H 4.683683 3.401226 5.287907 1.092127 2.713355 21 H 2.921876 2.518523 4.189836 2.858718 1.099810 22 H 4.079883 3.405423 4.993582 2.493268 1.091861 23 H 2.930488 2.944275 3.747103 3.358124 1.089290 24 H 4.060096 3.437466 4.177390 2.748192 2.639100 25 H 3.558989 2.761540 3.335098 2.618272 3.419292 26 H 2.694958 2.652630 2.490439 3.390008 2.784003 11 12 13 14 15 11 C 0.000000 12 H 4.988614 0.000000 13 H 5.259854 1.765096 0.000000 14 H 3.100290 3.046509 2.503520 0.000000 15 H 3.394784 2.561087 3.532191 2.675237 0.000000 16 H 2.641931 2.905572 3.939054 3.009686 1.830569 17 H 4.054791 2.905616 2.360328 2.409510 3.950672 18 H 2.723168 4.981705 6.031852 4.534599 2.827451 19 H 3.392147 4.869939 5.781327 4.270493 2.325939 20 H 2.645893 6.016263 6.709366 4.713794 3.586327 21 H 3.378752 4.207462 4.306632 2.506321 2.279382 22 H 2.877261 5.718627 5.844890 3.594980 3.510871 23 H 2.543815 4.874646 4.567626 2.134565 3.345463 24 H 1.092498 5.993133 6.168375 3.833649 4.205303 25 H 1.091685 5.148226 5.669578 3.827109 3.690932 26 H 1.089766 4.735176 4.695757 2.551125 3.656949 16 17 18 19 20 16 H 0.000000 17 H 3.288201 0.000000 18 H 2.366026 5.477892 0.000000 19 H 3.082732 5.858824 1.787648 0.000000 20 H 3.631514 6.212453 1.789480 1.791365 0.000000 21 H 3.565005 4.781819 3.771296 2.606427 3.347595 22 H 4.204334 5.720857 3.551702 2.644100 2.324734 23 H 3.846133 4.305785 4.207443 3.660471 3.553141 24 H 3.668948 5.006249 3.186475 3.696358 2.485873 25 H 2.453938 4.262545 2.429104 3.643517 2.868963 26 H 2.872897 3.250563 3.653865 4.207018 3.679525 21 22 23 24 25 21 H 0.000000 22 H 1.832352 0.000000 23 H 1.789997 1.779997 0.000000 24 H 3.696506 2.631850 2.653349 0.000000 25 H 4.211385 3.774035 3.604681 1.792030 0.000000 26 H 3.593107 3.402150 2.441611 1.800321 1.774880 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.375460 -0.596684 -0.021093 2 6 0 1.860554 0.874742 -0.313416 3 7 0 -1.714184 -0.355026 0.004856 4 8 0 3.584193 -0.700961 0.199360 5 8 0 1.482885 -1.511708 -0.067198 6 6 0 0.415045 1.100062 0.130405 7 6 0 -0.517750 0.256506 -0.734691 8 8 0 -0.047587 2.459674 0.025146 9 6 0 -2.403749 -1.277525 -0.956830 10 6 0 -1.240729 -1.176853 1.192218 11 6 0 -2.663151 0.716842 0.451377 12 1 0 1.959212 1.091333 -1.387043 13 1 0 2.521510 1.571169 0.215812 14 1 0 0.349228 0.785766 1.181186 15 1 0 0.060337 -0.601045 -1.088216 16 1 0 -0.933732 0.868174 -1.540107 17 1 0 0.668252 3.026311 0.354189 18 1 0 -2.656771 -0.721220 -1.861107 19 1 0 -1.720741 -2.092839 -1.199145 20 1 0 -3.310862 -1.669026 -0.491412 21 1 0 -0.275267 -1.627326 0.919195 22 1 0 -2.013898 -1.912622 1.422467 23 1 0 -1.108015 -0.512703 2.045356 24 1 0 -3.447132 0.265423 1.063870 25 1 0 -3.098326 1.191398 -0.430210 26 1 0 -2.104512 1.463811 1.014894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6463537 0.7284838 0.5749059 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.6195991057 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.130929747 A.U. after 11 cycles Convg = 0.5329D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000258654 RMS 0.000045032 Step number 44 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.86D+00 RLast= 5.12D-02 DXMaxT set to 1.99D-01 Eigenvalues --- 0.00044 0.00268 0.00296 0.00373 0.00396 Eigenvalues --- 0.00423 0.00882 0.01753 0.03942 0.04621 Eigenvalues --- 0.04651 0.04987 0.05027 0.05290 0.05471 Eigenvalues --- 0.05791 0.05822 0.05862 0.05897 0.05934 Eigenvalues --- 0.06228 0.06407 0.06643 0.07197 0.08605 Eigenvalues --- 0.09205 0.09752 0.13222 0.13762 0.15212 Eigenvalues --- 0.15745 0.15864 0.16018 0.16084 0.16111 Eigenvalues --- 0.16148 0.16396 0.16538 0.16892 0.17161 Eigenvalues --- 0.18415 0.21148 0.22085 0.25352 0.26473 Eigenvalues --- 0.27324 0.28845 0.31473 0.31620 0.32302 Eigenvalues --- 0.33029 0.33783 0.34210 0.34228 0.34328 Eigenvalues --- 0.34356 0.34391 0.34421 0.34478 0.34506 Eigenvalues --- 0.34581 0.34749 0.35033 0.35264 0.36733 Eigenvalues --- 0.40235 0.43305 0.46849 0.51718 0.85211 Eigenvalues --- 0.97658 0.995051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.84468 -1.61656 -2.47003 2.03066 0.20141 DIIS coeff's: 0.16775 -0.11806 -0.12146 -0.01616 0.03655 DIIS coeff's: 0.32470 -0.24893 -0.01125 0.01105 -0.02692 DIIS coeff's: 0.03353 -0.03045 0.00948 Cosine: 0.941 > 0.500 Length: 1.971 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01042143 RMS(Int)= 0.00012315 Iteration 2 RMS(Cart)= 0.00013729 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99727 0.00012 -0.00023 0.00037 0.00014 2.99741 R2 2.33020 0.00003 0.00022 -0.00009 0.00013 2.33033 R3 2.41714 -0.00026 0.00006 -0.00010 -0.00004 2.41710 R4 2.88902 0.00000 0.00023 0.00009 0.00032 2.88934 R5 2.07811 -0.00001 0.00021 -0.00014 0.00007 2.07818 R6 2.07178 -0.00002 -0.00022 -0.00004 -0.00026 2.07152 R7 2.89835 0.00006 -0.00015 0.00010 -0.00005 2.89830 R8 2.83543 0.00008 0.00010 0.00017 0.00027 2.83570 R9 2.87176 -0.00010 -0.00052 -0.00001 -0.00053 2.87123 R10 2.83385 0.00003 -0.00004 0.00001 -0.00003 2.83382 R11 2.88459 0.00009 0.00031 0.00004 0.00035 2.88494 R12 2.72124 0.00002 -0.00003 -0.00019 -0.00022 2.72102 R13 2.07634 0.00002 0.00030 0.00008 0.00039 2.07673 R14 2.06539 0.00005 0.00084 0.00004 0.00088 2.06627 R15 2.06653 -0.00001 -0.00006 -0.00001 -0.00007 2.06646 R16 1.83388 0.00001 0.00009 -0.00006 0.00003 1.83392 R17 2.06250 -0.00002 -0.00003 -0.00002 -0.00004 2.06245 R18 2.06141 -0.00001 0.00001 -0.00001 -0.00001 2.06140 R19 2.06382 -0.00000 -0.00001 0.00002 0.00001 2.06383 R20 2.07834 0.00005 -0.00007 0.00007 -0.00001 2.07833 R21 2.06332 0.00001 -0.00005 0.00006 0.00001 2.06333 R22 2.05846 0.00002 -0.00004 0.00004 -0.00001 2.05845 R23 2.06452 0.00001 0.00009 -0.00006 0.00003 2.06455 R24 2.06299 0.00002 0.00002 -0.00003 -0.00001 2.06297 R25 2.05936 -0.00000 0.00002 0.00000 0.00002 2.05938 A1 2.01488 0.00000 0.00094 0.00015 0.00109 2.01596 A2 2.01581 0.00002 -0.00059 -0.00016 -0.00075 2.01506 A3 2.25233 -0.00002 -0.00031 0.00002 -0.00029 2.25203 A4 1.97162 0.00004 -0.00176 -0.00026 -0.00202 1.96960 A5 1.91084 -0.00001 0.00101 0.00017 0.00118 1.91202 A6 1.88034 -0.00001 0.00039 -0.00032 0.00008 1.88041 A7 1.91689 -0.00003 -0.00118 0.00004 -0.00114 1.91575 A8 1.91375 -0.00002 0.00028 0.00009 0.00036 1.91411 A9 1.86720 0.00003 0.00146 0.00031 0.00177 1.86897 A10 1.86983 -0.00004 -0.00041 0.00005 -0.00036 1.86947 A11 1.92766 -0.00000 0.00029 -0.00010 0.00019 1.92785 A12 1.93074 0.00008 0.00076 -0.00009 0.00066 1.93141 A13 1.88754 0.00006 -0.00010 -0.00007 -0.00017 1.88737 A14 1.91715 -0.00003 -0.00012 0.00005 -0.00007 1.91708 A15 1.92948 -0.00006 -0.00045 0.00016 -0.00028 1.92920 A16 1.90902 0.00001 -0.00013 -0.00002 -0.00015 1.90887 A17 2.00611 -0.00013 -0.00006 -0.00020 -0.00026 2.00586 A18 1.86723 0.00004 0.00020 0.00003 0.00023 1.86746 A19 1.85878 0.00014 0.00055 0.00012 0.00067 1.85945 A20 1.92550 -0.00008 0.00021 -0.00012 0.00008 1.92558 A21 1.89730 0.00000 -0.00076 0.00019 -0.00057 1.89673 A22 2.00839 0.00012 0.00040 -0.00000 0.00039 2.00879 A23 1.82939 0.00001 -0.00036 0.00012 -0.00024 1.82915 A24 1.85607 -0.00005 0.00047 -0.00022 0.00024 1.85631 A25 1.86889 -0.00008 -0.00117 0.00007 -0.00109 1.86780 A26 1.91851 0.00001 0.00001 -0.00007 -0.00006 1.91845 A27 1.98431 0.00001 0.00071 0.00010 0.00082 1.98513 A28 1.86453 0.00003 -0.00014 0.00015 0.00001 1.86454 A29 1.90096 -0.00001 -0.00028 0.00024 -0.00004 1.90092 A30 1.89035 0.00002 0.00015 -0.00015 0.00000 1.89035 A31 1.90602 0.00001 0.00018 -0.00011 0.00007 1.90608 A32 1.91991 -0.00000 -0.00011 0.00010 -0.00001 1.91990 A33 1.92117 -0.00000 -0.00001 0.00001 0.00001 1.92117 A34 1.92494 -0.00002 0.00007 -0.00009 -0.00002 1.92492 A35 1.87658 -0.00003 0.00023 -0.00021 0.00001 1.87659 A36 1.88449 0.00003 -0.00010 0.00014 0.00005 1.88453 A37 1.89671 -0.00001 0.00023 0.00009 0.00032 1.89703 A38 1.98009 -0.00000 -0.00010 -0.00022 -0.00032 1.97977 A39 1.91474 0.00003 -0.00046 0.00045 -0.00001 1.91473 A40 1.90920 -0.00002 0.00023 -0.00024 -0.00002 1.90918 A41 1.90255 -0.00002 0.00007 -0.00005 0.00001 1.90256 A42 1.89918 0.00002 0.00059 -0.00045 0.00014 1.89932 A43 1.89601 -0.00002 -0.00016 0.00021 0.00005 1.89605 A44 1.92442 -0.00000 -0.00022 0.00014 -0.00008 1.92434 A45 1.94033 0.00002 -0.00011 0.00003 -0.00007 1.94025 A46 1.90071 0.00000 -0.00015 0.00012 -0.00004 1.90068 D1 -2.61734 0.00003 0.03119 0.00258 0.03377 -2.58357 D2 1.52375 0.00005 0.03319 0.00258 0.03577 1.55952 D3 -0.50090 0.00002 0.03070 0.00231 0.03301 -0.46789 D4 0.54222 0.00002 0.02957 0.00211 0.03168 0.57391 D5 -1.59987 0.00004 0.03157 0.00211 0.03369 -1.56618 D6 2.65867 0.00002 0.02908 0.00184 0.03092 2.68959 D7 -1.16946 0.00007 -0.00366 -0.00046 -0.00412 -1.17358 D8 3.02437 -0.00004 -0.00424 -0.00046 -0.00470 3.01966 D9 0.91617 0.00001 -0.00338 -0.00060 -0.00398 0.91219 D10 0.96926 0.00006 -0.00445 -0.00039 -0.00484 0.96442 D11 -1.12010 -0.00005 -0.00503 -0.00039 -0.00542 -1.12552 D12 3.05489 -0.00000 -0.00416 -0.00053 -0.00470 3.05019 D13 3.01631 0.00007 -0.00320 0.00006 -0.00314 3.01316 D14 0.92695 -0.00004 -0.00378 0.00005 -0.00373 0.92322 D15 -1.18125 0.00001 -0.00292 -0.00008 -0.00300 -1.18425 D16 -3.01821 0.00003 -0.00137 -0.00021 -0.00158 -3.01980 D17 -0.97038 -0.00000 -0.00283 -0.00004 -0.00287 -0.97325 D18 1.13646 -0.00002 -0.00197 0.00004 -0.00193 1.13452 D19 -0.96628 0.00008 -0.00157 -0.00032 -0.00188 -0.96817 D20 1.08155 0.00004 -0.00302 -0.00015 -0.00317 1.07838 D21 -3.09480 0.00003 -0.00217 -0.00007 -0.00223 -3.09703 D22 1.17568 0.00005 -0.00142 -0.00024 -0.00166 1.17402 D23 -3.05967 0.00002 -0.00287 -0.00007 -0.00295 -3.06261 D24 -0.95284 0.00001 -0.00202 0.00001 -0.00201 -0.95484 D25 -0.96144 -0.00002 -0.00008 -0.00072 -0.00080 -0.96224 D26 1.12636 -0.00001 -0.00029 -0.00055 -0.00083 1.12552 D27 -3.06002 -0.00001 -0.00001 -0.00081 -0.00082 -3.06085 D28 -3.03945 -0.00003 -0.00015 -0.00059 -0.00074 -3.04019 D29 -0.95165 -0.00002 -0.00035 -0.00042 -0.00078 -0.95243 D30 1.14515 -0.00002 -0.00008 -0.00069 -0.00077 1.14439 D31 1.13654 0.00003 0.00052 -0.00078 -0.00025 1.13629 D32 -3.05884 0.00004 0.00032 -0.00060 -0.00029 -3.05913 D33 -0.96204 0.00003 0.00059 -0.00087 -0.00028 -0.96231 D34 -0.58218 0.00002 -0.00397 -0.00008 -0.00405 -0.58623 D35 -2.72476 0.00002 -0.00393 0.00022 -0.00371 -2.72847 D36 1.48921 0.00003 -0.00427 0.00038 -0.00389 1.48532 D37 1.45882 0.00000 -0.00435 -0.00012 -0.00447 1.45434 D38 -0.68377 0.00001 -0.00431 0.00019 -0.00413 -0.68789 D39 -2.75298 0.00001 -0.00465 0.00035 -0.00431 -2.75729 D40 -2.72488 -0.00004 -0.00482 -0.00001 -0.00483 -2.72971 D41 1.41573 -0.00003 -0.00478 0.00030 -0.00449 1.41124 D42 -0.65349 -0.00003 -0.00512 0.00046 -0.00467 -0.65815 D43 -3.03809 -0.00002 0.00105 -0.00078 0.00027 -3.03781 D44 1.14571 -0.00001 0.00092 -0.00064 0.00028 1.14599 D45 -0.92127 -0.00002 0.00086 -0.00064 0.00022 -0.92105 D46 1.18449 0.00001 0.00116 -0.00081 0.00035 1.18484 D47 -0.91490 0.00001 0.00103 -0.00067 0.00036 -0.91454 D48 -2.98187 0.00001 0.00097 -0.00068 0.00030 -2.98158 D49 -0.89719 -0.00000 0.00163 -0.00085 0.00078 -0.89641 D50 -2.99658 0.00000 0.00150 -0.00072 0.00078 -2.99579 D51 1.21963 -0.00001 0.00144 -0.00072 0.00072 1.22036 D52 2.48766 0.00003 -0.00592 -0.00009 -0.00601 2.48165 D53 0.46228 0.00001 -0.00490 -0.00030 -0.00520 0.45708 D54 -1.70108 0.00005 -0.00504 -0.00043 -0.00547 -1.70655 D55 -1.61771 -0.00002 -0.00571 -0.00028 -0.00599 -1.62370 D56 2.64008 -0.00005 -0.00469 -0.00048 -0.00518 2.63491 D57 0.47673 -0.00001 -0.00483 -0.00062 -0.00545 0.47128 D58 0.43833 0.00002 -0.00619 -0.00005 -0.00624 0.43209 D59 -1.58706 -0.00000 -0.00517 -0.00025 -0.00543 -1.59249 D60 2.53277 0.00004 -0.00531 -0.00038 -0.00570 2.52707 D61 -0.74997 0.00004 0.00310 0.00007 0.00317 -0.74680 D62 -2.86694 0.00000 0.00290 0.00014 0.00304 -2.86390 D63 1.34167 0.00001 0.00275 0.00012 0.00287 1.34454 Item Value Threshold Converged? Maximum Force 0.000259 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.066545 0.010000 NO RMS Displacement 0.010420 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586162 0.000000 3 N 4.091202 3.792157 0.000000 4 O 1.233156 2.391884 5.302088 0.000000 5 O 1.279075 2.428142 3.400531 2.267891 0.000000 6 C 2.595605 1.528973 2.582445 3.637784 2.834927 7 C 3.100187 2.493345 1.533715 4.315785 2.751766 8 O 3.899071 2.503369 3.275647 4.810014 4.262076 9 C 4.915162 4.818635 1.500590 6.124069 3.990190 10 C 3.845796 4.007950 1.519388 4.923116 3.021686 11 C 5.222143 4.590506 1.499592 6.396051 4.737107 12 H 2.211957 1.099726 4.181966 2.909086 2.943857 13 H 2.185669 1.096202 4.657529 2.502559 3.270136 14 H 2.728129 2.127874 2.634284 3.673283 2.865547 15 H 2.550463 2.450978 2.098752 3.759820 1.967268 16 H 3.929172 3.054397 2.119624 5.098981 3.695417 17 H 4.019773 2.547473 4.155300 4.723731 4.635098 18 H 5.361644 5.035390 2.122431 6.579498 4.576264 19 H 4.515911 4.732381 2.114277 5.662024 3.441042 20 H 5.800712 5.764273 2.126737 6.989016 4.811504 21 H 2.985428 3.511759 2.127024 4.012215 2.022769 22 H 4.793664 5.075766 2.127130 5.832230 3.825350 23 H 4.031576 4.029715 2.134453 5.006066 3.490651 24 H 5.976245 5.516088 2.123586 7.128920 5.362515 25 H 5.770871 4.972162 2.120595 6.967620 5.332297 26 H 5.031310 4.223085 2.116794 6.121226 4.788687 6 7 8 9 10 6 C 0.000000 7 C 1.526644 0.000000 8 O 1.439903 2.378123 0.000000 9 C 3.844892 2.441001 4.528240 0.000000 10 C 3.010501 2.507944 4.007855 2.445381 0.000000 11 C 3.118766 2.494815 3.178807 2.455208 2.481088 12 H 2.164333 2.690916 2.810815 4.977708 4.687116 13 H 2.160506 3.445183 2.723702 5.808901 4.759507 14 H 1.098957 2.168864 2.072285 4.051184 2.528785 15 H 2.122086 1.093423 3.257937 2.559629 2.686275 16 H 2.159619 1.093521 2.401116 2.664444 3.426633 17 H 1.955586 3.203965 0.970468 5.450050 4.698572 18 H 4.088849 2.607755 4.526457 1.091404 3.396137 19 H 4.065333 2.679282 5.003628 1.090846 2.605528 20 H 4.684220 3.401128 5.292120 1.092133 2.712801 21 H 2.927403 2.519831 4.198184 2.856113 1.099806 22 H 4.081286 3.406009 4.999459 2.494479 1.091867 23 H 2.929144 2.942488 3.753741 3.358806 1.089287 24 H 4.060484 3.437850 4.185325 2.748391 2.638280 25 H 3.559063 2.762458 3.339927 2.618231 3.418865 26 H 2.695202 2.653296 2.499594 3.390094 2.783919 11 12 13 14 15 11 C 0.000000 12 H 4.989187 0.000000 13 H 5.260454 1.766172 0.000000 14 H 3.095681 3.046248 2.505396 0.000000 15 H 3.395523 2.552221 3.530177 2.677247 0.000000 16 H 2.643750 2.906958 3.940268 3.008824 1.831415 17 H 4.061996 2.906403 2.357628 2.410234 3.948730 18 H 2.723042 4.979024 6.032046 4.534065 2.829922 19 H 3.392197 4.861030 5.780195 4.273282 2.326059 20 H 2.646119 6.010887 6.708899 4.713932 3.586856 21 H 3.379215 4.200043 4.309505 2.516983 2.277472 22 H 2.874545 5.712051 5.844487 3.596849 3.511528 23 H 2.545136 4.865786 4.563176 2.132288 3.341297 24 H 1.092515 5.992379 6.168551 3.829492 4.205604 25 H 1.091679 5.151509 5.671012 3.822256 3.692932 26 H 1.089776 4.737630 4.696712 2.544487 3.657326 16 17 18 19 20 16 H 0.000000 17 H 3.287496 0.000000 18 H 2.364908 5.478179 0.000000 19 H 3.080532 5.859552 1.787620 0.000000 20 H 3.631007 6.216633 1.789470 1.791351 0.000000 21 H 3.565582 4.790525 3.769457 2.603105 3.344109 22 H 4.204558 5.727022 3.552437 2.647460 2.324778 23 H 3.845609 4.312736 4.207867 3.660615 3.554851 24 H 3.670520 5.014818 3.186529 3.696592 2.486289 25 H 2.456272 4.267723 2.428907 3.643466 2.869027 26 H 2.875232 3.260070 3.653716 4.207128 3.679807 21 22 23 24 25 21 H 0.000000 22 H 1.832163 0.000000 23 H 1.789983 1.779988 0.000000 24 H 3.695868 2.627847 2.655725 0.000000 25 H 4.211706 3.771730 3.605787 1.791987 0.000000 26 H 3.595272 3.399459 2.442529 1.800298 1.774860 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371067 -0.599137 -0.024150 2 6 0 1.860307 0.872658 -0.322235 3 7 0 -1.712655 -0.354059 0.008761 4 8 0 3.573336 -0.702750 0.229793 5 8 0 1.481642 -1.515330 -0.098620 6 6 0 0.416699 1.102344 0.126094 7 6 0 -0.521162 0.260875 -0.735874 8 8 0 -0.041765 2.463353 0.022240 9 6 0 -2.408387 -1.271997 -0.953069 10 6 0 -1.231683 -1.181700 1.188683 11 6 0 -2.659080 0.715045 0.467095 12 1 0 1.953893 1.083987 -1.397400 13 1 0 2.524760 1.569367 0.201937 14 1 0 0.353088 0.788867 1.177470 15 1 0 0.056175 -0.595562 -1.094722 16 1 0 -0.942166 0.874760 -1.536929 17 1 0 0.678025 3.027829 0.346393 18 1 0 -2.667923 -0.711082 -1.852612 19 1 0 -1.726604 -2.085603 -1.204388 20 1 0 -3.312058 -1.666529 -0.483520 21 1 0 -0.270246 -1.634498 0.905513 22 1 0 -2.005166 -1.915893 1.422901 23 1 0 -1.089193 -0.521436 2.043256 24 1 0 -3.438554 0.260185 1.082816 25 1 0 -3.100719 1.193733 -0.409020 26 1 0 -2.097000 1.459584 1.030424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6418096 0.7300795 0.5758171 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.6713110019 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -556.130932970 A.U. after 11 cycles Convg = 0.7094D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000110112 RMS 0.000022842 Step number 45 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 8.56D-02 DXMaxT set to 2.57D-01 Eigenvalues --- 0.00044 0.00267 0.00302 0.00366 0.00394 Eigenvalues --- 0.00420 0.00826 0.01714 0.03890 0.04632 Eigenvalues --- 0.04661 0.04958 0.05020 0.05296 0.05458 Eigenvalues --- 0.05794 0.05816 0.05858 0.05894 0.05940 Eigenvalues --- 0.06239 0.06350 0.06641 0.07197 0.08567 Eigenvalues --- 0.09179 0.09726 0.13111 0.13740 0.15160 Eigenvalues --- 0.15721 0.15793 0.16017 0.16071 0.16116 Eigenvalues --- 0.16155 0.16412 0.16514 0.16864 0.17239 Eigenvalues --- 0.18386 0.20347 0.22036 0.24221 0.26487 Eigenvalues --- 0.27099 0.28726 0.30538 0.31624 0.32103 Eigenvalues --- 0.32840 0.33479 0.34197 0.34227 0.34311 Eigenvalues --- 0.34359 0.34389 0.34417 0.34437 0.34488 Eigenvalues --- 0.34569 0.34747 0.34970 0.35202 0.36188 Eigenvalues --- 0.37802 0.42321 0.46875 0.51641 0.82644 Eigenvalues --- 0.96683 0.992921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.59137 -1.18406 0.32584 1.30911 -0.97100 DIIS coeff's: -0.09036 -0.03208 0.05178 -0.02687 0.03254 DIIS coeff's: -0.00507 -0.20835 0.20715 Cosine: 0.752 > 0.500 Length: 1.726 GDIIS step was calculated using 13 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00254094 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99741 0.00004 0.00019 0.00004 0.00024 2.99765 R2 2.33033 -0.00001 -0.00000 0.00002 0.00002 2.33035 R3 2.41710 -0.00009 -0.00008 0.00000 -0.00007 2.41703 R4 2.88934 -0.00003 0.00008 0.00001 0.00008 2.88943 R5 2.07818 -0.00002 -0.00004 -0.00001 -0.00005 2.07814 R6 2.07152 -0.00000 -0.00004 -0.00002 -0.00006 2.07146 R7 2.89830 -0.00000 0.00011 0.00000 0.00011 2.89841 R8 2.83570 0.00002 0.00011 -0.00000 0.00010 2.83581 R9 2.87123 -0.00001 -0.00019 -0.00006 -0.00025 2.87098 R10 2.83382 0.00002 0.00001 0.00001 0.00002 2.83384 R11 2.88494 0.00001 0.00019 -0.00001 0.00018 2.88512 R12 2.72102 -0.00005 -0.00018 -0.00008 -0.00026 2.72076 R13 2.07673 0.00001 0.00013 -0.00004 0.00009 2.07682 R14 2.06627 -0.00000 0.00025 -0.00005 0.00021 2.06648 R15 2.06646 -0.00001 -0.00005 0.00002 -0.00003 2.06643 R16 1.83392 -0.00001 -0.00001 -0.00001 -0.00001 1.83390 R17 2.06245 -0.00000 -0.00001 -0.00001 -0.00002 2.06243 R18 2.06140 -0.00000 -0.00002 0.00002 0.00000 2.06140 R19 2.06383 -0.00000 0.00001 -0.00000 0.00000 2.06384 R20 2.07833 0.00005 0.00009 -0.00001 0.00007 2.07840 R21 2.06333 0.00001 0.00002 0.00001 0.00003 2.06336 R22 2.05845 0.00001 0.00002 -0.00000 0.00002 2.05847 R23 2.06455 -0.00000 -0.00001 0.00002 0.00000 2.06456 R24 2.06297 0.00002 0.00001 -0.00001 0.00000 2.06298 R25 2.05938 -0.00000 0.00003 -0.00004 -0.00001 2.05937 A1 2.01596 0.00004 0.00021 0.00005 0.00026 2.01622 A2 2.01506 -0.00006 -0.00012 -0.00005 -0.00017 2.01488 A3 2.25203 0.00002 -0.00008 0.00001 -0.00007 2.25196 A4 1.96960 -0.00011 -0.00030 -0.00015 -0.00045 1.96916 A5 1.91202 0.00002 0.00029 0.00004 0.00034 1.91235 A6 1.88041 0.00005 -0.00019 0.00012 -0.00007 1.88034 A7 1.91575 0.00003 -0.00034 -0.00002 -0.00036 1.91539 A8 1.91411 0.00002 0.00010 -0.00014 -0.00004 1.91408 A9 1.86897 -0.00000 0.00048 0.00016 0.00065 1.86962 A10 1.86947 0.00000 -0.00013 0.00001 -0.00012 1.86935 A11 1.92785 -0.00002 0.00032 -0.00001 0.00031 1.92817 A12 1.93141 0.00002 -0.00005 0.00007 0.00002 1.93142 A13 1.88737 0.00002 -0.00001 -0.00003 -0.00003 1.88734 A14 1.91708 -0.00002 -0.00004 -0.00003 -0.00007 1.91701 A15 1.92920 0.00000 -0.00010 -0.00001 -0.00011 1.92909 A16 1.90887 -0.00004 0.00011 0.00003 0.00014 1.90901 A17 2.00586 -0.00002 -0.00021 -0.00001 -0.00022 2.00564 A18 1.86746 0.00002 0.00011 -0.00003 0.00009 1.86754 A19 1.85945 0.00006 0.00018 -0.00000 0.00018 1.85963 A20 1.92558 -0.00003 -0.00017 0.00004 -0.00014 1.92544 A21 1.89673 0.00000 -0.00003 -0.00003 -0.00006 1.89667 A22 2.00879 0.00000 0.00017 0.00011 0.00028 2.00907 A23 1.82915 0.00003 0.00024 0.00010 0.00035 1.82950 A24 1.85631 -0.00001 -0.00016 0.00005 -0.00011 1.85620 A25 1.86780 -0.00004 -0.00025 -0.00018 -0.00042 1.86737 A26 1.91845 0.00003 0.00006 -0.00001 0.00005 1.91850 A27 1.98513 -0.00001 -0.00005 -0.00007 -0.00012 1.98501 A28 1.86454 -0.00001 0.00006 -0.00009 -0.00003 1.86451 A29 1.90092 0.00000 0.00009 -0.00011 -0.00002 1.90090 A30 1.89035 0.00000 -0.00011 0.00007 -0.00003 1.89032 A31 1.90608 -0.00000 -0.00004 0.00002 -0.00002 1.90607 A32 1.91990 0.00000 0.00007 -0.00004 0.00002 1.91992 A33 1.92117 0.00000 0.00001 -0.00000 0.00001 1.92119 A34 1.92492 -0.00000 -0.00002 0.00005 0.00003 1.92495 A35 1.87659 0.00001 0.00005 0.00003 0.00008 1.87667 A36 1.88453 0.00002 0.00001 0.00006 0.00007 1.88460 A37 1.89703 -0.00002 0.00008 -0.00007 0.00001 1.89704 A38 1.97977 -0.00002 -0.00027 -0.00012 -0.00039 1.97938 A39 1.91473 0.00001 0.00019 0.00010 0.00030 1.91503 A40 1.90918 -0.00001 -0.00006 0.00000 -0.00005 1.90912 A41 1.90256 -0.00000 0.00002 0.00001 0.00004 1.90260 A42 1.89932 0.00000 -0.00009 0.00018 0.00009 1.89941 A43 1.89605 -0.00001 0.00003 -0.00017 -0.00014 1.89591 A44 1.92434 0.00000 -0.00000 0.00002 0.00002 1.92436 A45 1.94025 -0.00000 -0.00017 -0.00012 -0.00029 1.93997 A46 1.90068 0.00001 0.00020 0.00008 0.00028 1.90096 D1 -2.58357 0.00000 0.00791 0.00083 0.00874 -2.57484 D2 1.55952 0.00003 0.00834 0.00093 0.00927 1.56879 D3 -0.46789 -0.00000 0.00772 0.00064 0.00836 -0.45953 D4 0.57391 -0.00001 0.00723 0.00069 0.00792 0.58183 D5 -1.56618 0.00002 0.00767 0.00079 0.00845 -1.55773 D6 2.68959 -0.00002 0.00704 0.00050 0.00755 2.69713 D7 -1.17358 0.00006 -0.00036 0.00043 0.00007 -1.17351 D8 3.01966 0.00002 -0.00053 0.00042 -0.00012 3.01954 D9 0.91219 0.00001 -0.00044 0.00047 0.00003 0.91222 D10 0.96442 0.00003 -0.00044 0.00037 -0.00007 0.96435 D11 -1.12552 -0.00002 -0.00061 0.00035 -0.00026 -1.12578 D12 3.05019 -0.00002 -0.00052 0.00041 -0.00011 3.05009 D13 3.01316 0.00005 0.00000 0.00047 0.00048 3.01364 D14 0.92322 0.00001 -0.00017 0.00046 0.00029 0.92352 D15 -1.18425 0.00001 -0.00007 0.00052 0.00044 -1.18380 D16 -3.01980 0.00002 0.00146 -0.00000 0.00146 -3.01834 D17 -0.97325 -0.00001 0.00142 -0.00009 0.00132 -0.97192 D18 1.13452 -0.00001 0.00139 -0.00010 0.00130 1.13582 D19 -0.96817 0.00004 0.00155 -0.00003 0.00152 -0.96665 D20 1.07838 0.00001 0.00151 -0.00012 0.00138 1.07977 D21 -3.09703 0.00001 0.00149 -0.00013 0.00136 -3.09567 D22 1.17402 0.00004 0.00162 -0.00001 0.00161 1.17563 D23 -3.06261 0.00001 0.00157 -0.00010 0.00147 -3.06114 D24 -0.95484 0.00001 0.00155 -0.00010 0.00145 -0.95340 D25 -0.96224 -0.00001 -0.00006 0.00044 0.00038 -0.96187 D26 1.12552 -0.00001 0.00001 0.00036 0.00037 1.12590 D27 -3.06085 -0.00001 -0.00010 0.00049 0.00039 -3.06046 D28 -3.04019 0.00000 -0.00036 0.00046 0.00009 -3.04010 D29 -0.95243 0.00001 -0.00030 0.00038 0.00009 -0.95234 D30 1.14439 0.00000 -0.00041 0.00051 0.00010 1.14449 D31 1.13629 0.00000 -0.00022 0.00051 0.00029 1.13658 D32 -3.05913 0.00001 -0.00015 0.00044 0.00028 -3.05885 D33 -0.96231 0.00000 -0.00026 0.00056 0.00029 -0.96202 D34 -0.58623 -0.00000 -0.00263 -0.00006 -0.00269 -0.58892 D35 -2.72847 0.00000 -0.00234 0.00003 -0.00231 -2.73078 D36 1.48532 0.00001 -0.00233 0.00004 -0.00229 1.48303 D37 1.45434 0.00000 -0.00262 -0.00006 -0.00268 1.45166 D38 -0.68789 0.00000 -0.00233 0.00003 -0.00230 -0.69019 D39 -2.75729 0.00001 -0.00231 0.00003 -0.00228 -2.75956 D40 -2.72971 -0.00001 -0.00273 -0.00013 -0.00285 -2.73256 D41 1.41124 -0.00001 -0.00244 -0.00004 -0.00247 1.40877 D42 -0.65815 -0.00000 -0.00242 -0.00003 -0.00245 -0.66060 D43 -3.03781 0.00000 -0.00111 -0.00069 -0.00179 -3.03960 D44 1.14599 0.00000 -0.00107 -0.00083 -0.00189 1.14410 D45 -0.92105 -0.00001 -0.00128 -0.00093 -0.00220 -0.92325 D46 1.18484 0.00000 -0.00089 -0.00072 -0.00161 1.18323 D47 -0.91454 0.00000 -0.00085 -0.00087 -0.00171 -0.91625 D48 -2.98158 -0.00001 -0.00106 -0.00096 -0.00202 -2.98360 D49 -0.89641 -0.00001 -0.00080 -0.00066 -0.00146 -0.89787 D50 -2.99579 -0.00001 -0.00075 -0.00080 -0.00156 -2.99735 D51 1.22036 -0.00002 -0.00097 -0.00090 -0.00187 1.21849 D52 2.48165 -0.00001 -0.00103 -0.00017 -0.00120 2.48045 D53 0.45708 -0.00002 -0.00126 -0.00024 -0.00151 0.45557 D54 -1.70655 -0.00000 -0.00107 -0.00004 -0.00111 -1.70766 D55 -1.62370 -0.00002 -0.00110 -0.00016 -0.00127 -1.62497 D56 2.63491 -0.00003 -0.00134 -0.00023 -0.00157 2.63333 D57 0.47128 -0.00000 -0.00115 -0.00003 -0.00118 0.47010 D58 0.43209 0.00001 -0.00113 -0.00018 -0.00131 0.43078 D59 -1.59249 -0.00001 -0.00136 -0.00025 -0.00161 -1.59411 D60 2.52707 0.00002 -0.00118 -0.00004 -0.00122 2.52585 D61 -0.74680 -0.00000 0.00207 -0.00054 0.00153 -0.74527 D62 -2.86390 0.00001 0.00194 -0.00057 0.00136 -2.86254 D63 1.34454 0.00001 0.00206 -0.00060 0.00145 1.34600 Item Value Threshold Converged? Maximum Force 0.000110 0.002500 YES RMS Force 0.000023 0.001667 YES Maximum Displacement 0.015793 0.010000 NO RMS Displacement 0.002541 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586287 0.000000 3 N 4.090031 3.792177 0.000000 4 O 1.233168 2.392193 5.299272 0.000000 5 O 1.279037 2.428091 3.400959 2.267830 0.000000 6 C 2.595363 1.529018 2.582809 3.635748 2.836781 7 C 3.099980 2.493581 1.533775 4.315701 2.751115 8 O 3.898708 2.503118 3.276807 4.808092 4.263329 9 C 4.913048 4.818104 1.500645 6.121777 3.987148 10 C 3.844340 4.007549 1.519258 4.917742 3.025486 11 C 5.221991 4.591643 1.499605 6.393574 4.739005 12 H 2.212299 1.099702 4.181744 2.913302 2.940603 13 H 2.185702 1.096171 4.657554 2.501138 3.271244 14 H 2.727853 2.128015 2.634336 3.668499 2.870555 15 H 2.550000 2.450442 2.099148 3.760781 1.964451 16 H 3.929659 3.055183 2.119584 5.100894 3.693797 17 H 4.019090 2.546579 4.156528 4.720981 4.636509 18 H 5.359732 5.035001 2.122459 6.578645 4.571844 19 H 4.513062 4.731198 2.114301 5.659610 3.436190 20 H 5.798592 5.763867 2.126775 6.985795 4.809569 21 H 2.984960 3.512725 2.126999 4.008096 2.027568 22 H 4.792711 5.075680 2.127080 5.827251 3.829499 23 H 4.028891 4.027797 2.134353 4.997861 3.495173 24 H 5.976325 5.517584 2.123626 7.125963 5.365327 25 H 5.770028 4.972332 2.120675 6.965692 5.332121 26 H 5.032196 4.225487 2.116699 6.118936 4.792362 6 7 8 9 10 6 C 0.000000 7 C 1.526741 0.000000 8 O 1.439763 2.378251 0.000000 9 C 3.845036 2.440985 4.529577 0.000000 10 C 3.010407 2.508160 4.008149 2.445292 0.000000 11 C 3.120116 2.494890 3.181396 2.455203 2.480896 12 H 2.164087 2.690798 2.810340 4.976968 4.686618 13 H 2.160496 3.445371 2.723500 5.808456 4.758772 14 H 1.099007 2.168889 2.072158 4.051030 2.528364 15 H 2.121932 1.093532 3.257545 2.559279 2.687607 16 H 2.159729 1.093508 2.401100 2.664967 3.426651 17 H 1.955437 3.203899 0.970460 5.451180 4.699080 18 H 4.089090 2.607501 4.528085 1.091393 3.396015 19 H 4.065002 2.679399 5.004325 1.090846 2.605395 20 H 4.684519 3.401120 5.293720 1.092135 2.712769 21 H 2.928865 2.521111 4.199781 2.854702 1.099845 22 H 4.081224 3.406625 4.999590 2.495289 1.091884 23 H 2.927590 2.941579 3.752714 3.359129 1.089296 24 H 4.062315 3.438024 4.188400 2.747604 2.638759 25 H 3.559339 2.761679 3.341450 2.619037 3.418829 26 H 2.697589 2.654216 2.503599 3.390177 2.782689 11 12 13 14 15 11 C 0.000000 12 H 4.989927 0.000000 13 H 5.261899 1.766550 0.000000 14 H 3.096765 3.046164 2.505311 0.000000 15 H 3.395814 2.550875 3.529639 2.677669 0.000000 16 H 2.643070 2.907680 3.941037 3.008634 1.831420 17 H 4.065166 2.905019 2.356852 2.410640 3.947869 18 H 2.723144 4.978350 6.031931 4.534047 2.828768 19 H 3.392178 4.859780 5.778931 4.272633 2.325866 20 H 2.645951 6.010243 6.708578 4.713941 3.586773 21 H 3.379637 4.200719 4.310207 2.518452 2.279563 22 H 2.873165 5.712060 5.843839 3.596139 3.513753 23 H 2.545754 4.863829 4.560849 2.130324 3.341409 24 H 1.092518 5.993242 6.170516 3.831472 4.206042 25 H 1.091680 5.151268 5.671539 3.822389 3.692228 26 H 1.089770 4.739916 4.699432 2.545943 3.658432 16 17 18 19 20 16 H 0.000000 17 H 3.287239 0.000000 18 H 2.365348 5.479514 0.000000 19 H 3.081580 5.859783 1.787625 0.000000 20 H 3.631237 6.218244 1.789470 1.791374 0.000000 21 H 3.566708 4.792239 3.768333 2.601050 3.342473 22 H 4.204954 5.727337 3.553046 2.649025 2.325276 23 H 3.844461 4.312126 4.208042 3.660476 3.555873 24 H 3.669684 5.018833 3.185596 3.695949 2.485142 25 H 2.454597 4.269667 2.429784 3.644130 2.870083 26 H 2.875679 3.264879 3.654437 4.207122 3.679342 21 22 23 24 25 21 H 0.000000 22 H 1.831976 0.000000 23 H 1.790209 1.779974 0.000000 24 H 3.696384 2.626375 2.658397 0.000000 25 H 4.211938 3.771279 3.606105 1.792002 0.000000 26 H 3.595767 3.396573 2.441198 1.800119 1.775033 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370105 -0.599862 -0.025085 2 6 0 1.860550 0.872352 -0.323821 3 7 0 -1.712370 -0.353828 0.009839 4 8 0 3.570430 -0.703505 0.237937 5 8 0 1.481619 -1.516223 -0.107617 6 6 0 0.417252 1.102987 0.125172 7 6 0 -0.521709 0.261595 -0.735845 8 8 0 -0.040183 2.464172 0.021032 9 6 0 -2.407684 -1.273056 -0.951148 10 6 0 -1.230630 -1.180158 1.190200 11 6 0 -2.659616 0.714783 0.467672 12 1 0 1.953266 1.083133 -1.399144 13 1 0 2.525639 1.568645 0.200033 14 1 0 0.353933 0.790021 1.176770 15 1 0 0.055754 -0.594466 -1.095717 16 1 0 -0.943752 0.875569 -1.536268 17 1 0 0.680726 3.028272 0.343328 18 1 0 -2.667709 -0.713054 -1.851106 19 1 0 -1.725388 -2.086417 -1.201869 20 1 0 -3.311031 -1.667762 -0.481115 21 1 0 -0.270258 -1.634809 0.906235 22 1 0 -2.004546 -1.913186 1.426704 23 1 0 -1.086189 -0.518777 2.043592 24 1 0 -3.439460 0.259475 1.082597 25 1 0 -3.100664 1.193684 -0.408625 26 1 0 -2.098258 1.459077 1.032032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6405528 0.7304050 0.5760065 195 basis functions, 368 primitive gaussians, 195 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.6598970373 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -556.130932813 A.U. after 9 cycles Convg = 0.3425D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000289823 RMS 0.000046946 Step number 46 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.33D+00 RLast= 2.35D-02 DXMaxT set to 1.28D-01 Eigenvalues --- 0.00039 0.00267 0.00311 0.00352 0.00407 Eigenvalues --- 0.00423 0.00780 0.01757 0.03899 0.04584 Eigenvalues --- 0.04681 0.04912 0.05026 0.05302 0.05447 Eigenvalues --- 0.05784 0.05815 0.05854 0.05888 0.05912 Eigenvalues --- 0.06134 0.06283 0.06645 0.07171 0.08568 Eigenvalues --- 0.09171 0.09709 0.13074 0.13718 0.15122 Eigenvalues --- 0.15765 0.15861 0.16021 0.16061 0.16097 Eigenvalues --- 0.16168 0.16413 0.16537 0.16830 0.17272 Eigenvalues --- 0.18379 0.19718 0.22002 0.23313 0.26440 Eigenvalues --- 0.26944 0.28585 0.29952 0.31650 0.32084 Eigenvalues --- 0.32927 0.33328 0.34183 0.34227 0.34332 Eigenvalues --- 0.34364 0.34386 0.34398 0.34440 0.34510 Eigenvalues --- 0.34578 0.34812 0.34902 0.35120 0.35846 Eigenvalues --- 0.37064 0.42223 0.48834 0.51625 0.82176 Eigenvalues --- 0.96846 1.014981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.08052 -0.07027 -0.16576 0.03285 0.36256 DIIS coeff's: -0.11579 -0.13718 0.01367 0.00603 -0.01007 DIIS coeff's: -0.00046 -0.00274 -0.09783 0.10513 -0.00020 DIIS coeff's: 0.00042 0.00127 -0.00662 0.00449 Cosine: 0.917 > 0.500 Length: 1.086 GDIIS step was calculated using 19 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00124920 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99765 0.00002 0.00009 0.00003 0.00011 2.99776 R2 2.33035 0.00000 -0.00004 0.00001 -0.00004 2.33031 R3 2.41703 0.00001 -0.00001 -0.00003 -0.00004 2.41699 R4 2.88943 -0.00009 0.00001 0.00002 0.00002 2.88945 R5 2.07814 -0.00000 -0.00003 0.00001 -0.00001 2.07812 R6 2.07146 -0.00000 0.00001 -0.00002 -0.00000 2.07146 R7 2.89841 -0.00012 0.00002 -0.00009 -0.00007 2.89834 R8 2.83581 0.00000 0.00000 -0.00001 -0.00000 2.83581 R9 2.87098 -0.00002 0.00009 -0.00001 0.00008 2.87106 R10 2.83384 -0.00000 -0.00004 -0.00001 -0.00005 2.83380 R11 2.88512 -0.00004 0.00011 -0.00002 0.00009 2.88521 R12 2.72076 -0.00000 -0.00009 0.00003 -0.00006 2.72070 R13 2.07682 -0.00000 -0.00001 -0.00001 -0.00001 2.07681 R14 2.06648 0.00001 -0.00015 0.00001 -0.00014 2.06634 R15 2.06643 -0.00000 -0.00001 0.00001 -0.00000 2.06643 R16 1.83390 0.00000 -0.00001 0.00001 -0.00000 1.83390 R17 2.06243 -0.00000 0.00001 -0.00000 0.00000 2.06244 R18 2.06140 -0.00000 -0.00001 0.00000 -0.00001 2.06139 R19 2.06384 0.00000 -0.00000 0.00000 -0.00000 2.06383 R20 2.07840 -0.00000 0.00010 -0.00000 0.00010 2.07851 R21 2.06336 -0.00000 0.00000 0.00001 0.00001 2.06337 R22 2.05847 -0.00000 0.00002 -0.00001 0.00001 2.05848 R23 2.06456 0.00000 -0.00001 0.00000 -0.00001 2.06455 R24 2.06298 0.00000 0.00002 -0.00001 0.00002 2.06299 R25 2.05937 0.00001 0.00002 0.00000 0.00002 2.05939 A1 2.01622 0.00003 -0.00008 0.00001 -0.00006 2.01616 A2 2.01488 -0.00007 0.00008 -0.00001 0.00007 2.01495 A3 2.25196 0.00004 -0.00001 -0.00000 -0.00001 2.25195 A4 1.96916 -0.00029 0.00023 -0.00001 0.00022 1.96937 A5 1.91235 0.00010 -0.00018 -0.00003 -0.00020 1.91215 A6 1.88034 0.00008 -0.00006 0.00005 -0.00001 1.88034 A7 1.91539 0.00007 0.00002 0.00003 0.00005 1.91543 A8 1.91408 0.00009 0.00004 -0.00007 -0.00003 1.91405 A9 1.86962 -0.00004 -0.00008 0.00004 -0.00004 1.86958 A10 1.86935 0.00002 0.00001 -0.00001 -0.00000 1.86935 A11 1.92817 -0.00009 0.00001 0.00004 0.00005 1.92822 A12 1.93142 0.00003 -0.00015 -0.00000 -0.00015 1.93127 A13 1.88734 0.00001 0.00004 -0.00002 0.00002 1.88736 A14 1.91701 -0.00003 0.00002 -0.00001 0.00000 1.91701 A15 1.92909 0.00004 0.00007 0.00000 0.00008 1.92917 A16 1.90901 -0.00016 0.00011 0.00005 0.00016 1.90916 A17 2.00564 0.00011 -0.00007 0.00005 -0.00002 2.00562 A18 1.86754 -0.00002 -0.00001 0.00002 0.00001 1.86755 A19 1.85963 0.00005 -0.00004 -0.00002 -0.00007 1.85956 A20 1.92544 0.00005 -0.00004 -0.00006 -0.00010 1.92534 A21 1.89667 -0.00003 0.00006 -0.00005 0.00002 1.89669 A22 2.00907 -0.00004 -0.00009 0.00002 -0.00007 2.00900 A23 1.82950 -0.00005 -0.00016 0.00004 -0.00012 1.82938 A24 1.85620 0.00006 -0.00005 -0.00004 -0.00009 1.85611 A25 1.86737 0.00002 0.00034 0.00001 0.00035 1.86773 A26 1.91850 0.00000 0.00002 -0.00001 0.00001 1.91851 A27 1.98501 0.00000 -0.00008 -0.00001 -0.00009 1.98491 A28 1.86451 -0.00000 0.00002 -0.00001 0.00002 1.86453 A29 1.90090 -0.00001 0.00005 -0.00006 -0.00000 1.90090 A30 1.89032 -0.00001 -0.00009 0.00005 -0.00004 1.89028 A31 1.90607 0.00000 -0.00002 0.00000 -0.00001 1.90605 A32 1.91992 0.00000 0.00007 -0.00001 0.00006 1.91998 A33 1.92119 0.00000 0.00000 0.00001 0.00001 1.92119 A34 1.92495 0.00000 -0.00002 0.00001 -0.00001 1.92494 A35 1.87667 -0.00005 -0.00011 -0.00007 -0.00018 1.87649 A36 1.88460 0.00002 0.00001 -0.00003 -0.00003 1.88457 A37 1.89704 0.00002 0.00001 0.00002 0.00003 1.89707 A38 1.97938 0.00000 0.00009 0.00000 0.00010 1.97948 A39 1.91503 0.00001 0.00011 0.00007 0.00017 1.91520 A40 1.90912 -0.00001 -0.00011 0.00001 -0.00010 1.90903 A41 1.90260 -0.00000 -0.00000 -0.00001 -0.00001 1.90259 A42 1.89941 -0.00001 0.00003 -0.00002 0.00000 1.89941 A43 1.89591 0.00001 0.00001 0.00005 0.00006 1.89598 A44 1.92436 0.00001 0.00005 0.00001 0.00005 1.92441 A45 1.93997 -0.00000 -0.00008 -0.00002 -0.00009 1.93987 A46 1.90096 -0.00000 0.00000 -0.00001 -0.00001 1.90095 D1 -2.57484 -0.00001 -0.00266 0.00008 -0.00257 -2.57741 D2 1.56879 0.00003 -0.00271 0.00008 -0.00263 1.56616 D3 -0.45953 -0.00003 -0.00250 0.00002 -0.00247 -0.46201 D4 0.58183 -0.00005 -0.00244 0.00005 -0.00239 0.57943 D5 -1.55773 -0.00001 -0.00250 0.00004 -0.00245 -1.56019 D6 2.69713 -0.00006 -0.00228 -0.00002 -0.00230 2.69483 D7 -1.17351 0.00002 0.00077 0.00010 0.00087 -1.17264 D8 3.01954 -0.00000 0.00080 0.00006 0.00086 3.02040 D9 0.91222 -0.00003 0.00077 0.00007 0.00084 0.91307 D10 0.96435 -0.00001 0.00072 0.00008 0.00079 0.96514 D11 -1.12578 -0.00003 0.00075 0.00003 0.00078 -1.12500 D12 3.05009 -0.00006 0.00072 0.00005 0.00077 3.05085 D13 3.01364 0.00004 0.00066 0.00009 0.00075 3.01440 D14 0.92352 0.00002 0.00069 0.00005 0.00074 0.92426 D15 -1.18380 -0.00001 0.00066 0.00007 0.00073 -1.18308 D16 -3.01834 0.00001 0.00018 -0.00003 0.00016 -3.01818 D17 -0.97192 -0.00002 0.00045 0.00002 0.00047 -0.97145 D18 1.13582 -0.00001 0.00025 0.00001 0.00026 1.13608 D19 -0.96665 -0.00001 0.00024 -0.00003 0.00021 -0.96644 D20 1.07977 -0.00004 0.00051 0.00002 0.00053 1.08030 D21 -3.09567 -0.00003 0.00031 0.00001 0.00032 -3.09536 D22 1.17563 0.00001 0.00024 0.00000 0.00024 1.17587 D23 -3.06114 -0.00002 0.00051 0.00005 0.00056 -3.06058 D24 -0.95340 -0.00001 0.00031 0.00004 0.00035 -0.95305 D25 -0.96187 -0.00004 0.00001 -0.00014 -0.00013 -0.96200 D26 1.12590 -0.00004 0.00007 -0.00016 -0.00009 1.12581 D27 -3.06046 -0.00004 -0.00001 -0.00012 -0.00013 -3.06059 D28 -3.04010 0.00004 -0.00003 -0.00018 -0.00021 -3.04031 D29 -0.95234 0.00004 0.00003 -0.00019 -0.00016 -0.95250 D30 1.14449 0.00004 -0.00005 -0.00015 -0.00020 1.14428 D31 1.13658 -0.00000 -0.00015 -0.00016 -0.00032 1.13626 D32 -3.05885 -0.00000 -0.00009 -0.00018 -0.00027 -3.05912 D33 -0.96202 -0.00000 -0.00018 -0.00014 -0.00031 -0.96233 D34 -0.58892 0.00001 0.00097 -0.00008 0.00089 -0.58804 D35 -2.73078 0.00002 0.00092 -0.00002 0.00090 -2.72988 D36 1.48303 0.00001 0.00104 -0.00003 0.00101 1.48404 D37 1.45166 -0.00001 0.00101 -0.00008 0.00093 1.45259 D38 -0.69019 0.00001 0.00096 -0.00002 0.00094 -0.68925 D39 -2.75956 -0.00001 0.00108 -0.00003 0.00105 -2.75851 D40 -2.73256 -0.00001 0.00110 -0.00010 0.00099 -2.73157 D41 1.40877 0.00001 0.00105 -0.00005 0.00100 1.40977 D42 -0.66060 -0.00000 0.00117 -0.00005 0.00111 -0.65949 D43 -3.03960 0.00003 0.00001 -0.00001 -0.00000 -3.03961 D44 1.14410 0.00003 -0.00005 -0.00000 -0.00006 1.14404 D45 -0.92325 0.00003 -0.00008 -0.00001 -0.00008 -0.92333 D46 1.18323 -0.00000 0.00008 0.00001 0.00009 1.18333 D47 -0.91625 -0.00000 0.00001 0.00002 0.00004 -0.91622 D48 -2.98360 0.00000 -0.00001 0.00002 0.00001 -2.98359 D49 -0.89787 -0.00003 -0.00002 0.00004 0.00002 -0.89785 D50 -2.99735 -0.00003 -0.00009 0.00005 -0.00004 -2.99739 D51 1.21849 -0.00003 -0.00011 0.00005 -0.00007 1.21842 D52 2.48045 -0.00014 -0.00176 -0.00007 -0.00183 2.47863 D53 0.45557 -0.00007 -0.00174 -0.00014 -0.00188 0.45369 D54 -1.70766 -0.00009 -0.00187 -0.00013 -0.00199 -1.70965 D55 -1.62497 -0.00007 -0.00181 0.00000 -0.00181 -1.62678 D56 2.63333 -0.00000 -0.00179 -0.00006 -0.00186 2.63148 D57 0.47010 -0.00002 -0.00192 -0.00005 -0.00197 0.46813 D58 0.43078 -0.00005 -0.00178 -0.00010 -0.00188 0.42890 D59 -1.59411 0.00002 -0.00176 -0.00016 -0.00193 -1.59603 D60 2.52585 0.00000 -0.00189 -0.00015 -0.00204 2.52381 D61 -0.74527 -0.00005 0.00002 -0.00011 -0.00009 -0.74536 D62 -2.86254 0.00006 -0.00003 -0.00019 -0.00022 -2.86276 D63 1.34600 -0.00001 0.00001 -0.00008 -0.00007 1.34592 Item Value Threshold Converged? Maximum Force 0.000290 0.002500 YES RMS Force 0.000047 0.001667 YES Maximum Displacement 0.006169 0.010000 YES RMS Displacement 0.001249 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5863 -DE/DX = 0.0 ! ! R2 R(1,4) 1.2332 -DE/DX = 0.0 ! ! R3 R(1,5) 1.279 -DE/DX = 0.0 ! ! R4 R(2,6) 1.529 -DE/DX = -0.0001 ! ! R5 R(2,12) 1.0997 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0962 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5338 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5006 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5193 -DE/DX = 0.0 ! ! R10 R(3,11) 1.4996 -DE/DX = 0.0 ! ! R11 R(6,7) 1.5267 -DE/DX = 0.0 ! ! R12 R(6,8) 1.4398 -DE/DX = 0.0 ! ! R13 R(6,14) 1.099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0935 -DE/DX = 0.0 ! ! R16 R(8,17) 0.9705 -DE/DX = 0.0 ! ! R17 R(9,18) 1.0914 -DE/DX = 0.0 ! ! R18 R(9,19) 1.0908 -DE/DX = 0.0 ! ! R19 R(9,20) 1.0921 -DE/DX = 0.0 ! ! R20 R(10,21) 1.0998 -DE/DX = 0.0 ! ! R21 R(10,22) 1.0919 -DE/DX = 0.0 ! ! R22 R(10,23) 1.0893 -DE/DX = 0.0 ! ! R23 R(11,24) 1.0925 -DE/DX = 0.0 ! ! R24 R(11,25) 1.0917 -DE/DX = 0.0 ! ! R25 R(11,26) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.5208 -DE/DX = 0.0 ! ! A2 A(2,1,5) 115.4443 -DE/DX = -0.0001 ! ! A3 A(4,1,5) 129.028 -DE/DX = 0.0 ! ! A4 A(1,2,6) 112.8243 -DE/DX = -0.0003 ! ! A5 A(1,2,12) 109.5698 -DE/DX = 0.0001 ! ! A6 A(1,2,13) 107.7357 -DE/DX = 0.0001 ! ! A7 A(6,2,12) 109.7436 -DE/DX = 0.0001 ! ! A8 A(6,2,13) 109.6685 -DE/DX = 0.0001 ! ! A9 A(12,2,13) 107.1212 -DE/DX = 0.0 ! ! A10 A(7,3,9) 107.1059 -DE/DX = 0.0 ! ! A11 A(7,3,10) 110.4758 -DE/DX = -0.0001 ! ! A12 A(7,3,11) 110.6624 -DE/DX = 0.0 ! ! A13 A(9,3,10) 108.1366 -DE/DX = 0.0 ! ! A14 A(9,3,11) 109.8365 -DE/DX = 0.0 ! ! A15 A(10,3,11) 110.5287 -DE/DX = 0.0 ! ! A16 A(2,6,7) 109.378 -DE/DX = -0.0002 ! ! A17 A(2,6,8) 114.9148 -DE/DX = 0.0001 ! ! A18 A(2,6,14) 107.0024 -DE/DX = 0.0 ! ! A19 A(7,6,8) 106.5491 -DE/DX = 0.0 ! ! A20 A(7,6,14) 110.3197 -DE/DX = 0.0 ! ! A21 A(8,6,14) 108.6711 -DE/DX = 0.0 ! ! A22 A(3,7,6) 115.1111 -DE/DX = 0.0 ! ! A23 A(3,7,15) 104.8223 -DE/DX = 0.0 ! ! A24 A(3,7,16) 106.3525 -DE/DX = 0.0001 ! ! A25 A(6,7,15) 106.9927 -DE/DX = 0.0 ! ! A26 A(6,7,16) 109.9219 -DE/DX = 0.0 ! ! A27 A(15,7,16) 113.7325 -DE/DX = 0.0 ! ! A28 A(6,8,17) 106.8286 -DE/DX = 0.0 ! ! A29 A(3,9,18) 108.9136 -DE/DX = 0.0 ! ! A30 A(3,9,19) 108.3073 -DE/DX = 0.0 ! ! A31 A(3,9,20) 109.2095 -DE/DX = 0.0 ! ! A32 A(18,9,19) 110.0036 -DE/DX = 0.0 ! ! A33 A(18,9,20) 110.0758 -DE/DX = 0.0 ! ! A34 A(19,9,20) 110.2916 -DE/DX = 0.0 ! ! A35 A(3,10,21) 107.5251 -DE/DX = 0.0 ! ! A36 A(3,10,22) 107.9798 -DE/DX = 0.0 ! ! A37 A(3,10,23) 108.6922 -DE/DX = 0.0 ! ! A38 A(21,10,22) 113.4103 -DE/DX = 0.0 ! ! A39 A(21,10,23) 109.723 -DE/DX = 0.0 ! ! A40 A(22,10,23) 109.3846 -DE/DX = 0.0 ! ! A41 A(3,11,24) 109.011 -DE/DX = 0.0 ! ! A42 A(3,11,25) 108.8282 -DE/DX = 0.0 ! ! A43 A(3,11,26) 108.6277 -DE/DX = 0.0 ! ! A44 A(24,11,25) 110.2576 -DE/DX = 0.0 ! ! A45 A(24,11,26) 111.1519 -DE/DX = 0.0 ! ! A46 A(25,11,26) 108.9168 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -147.5273 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 89.885 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) -26.3293 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 33.3363 -DE/DX = -0.0001 ! ! D5 D(5,1,2,12) -89.2515 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) 154.5342 -DE/DX = -0.0001 ! ! D7 D(1,2,6,7) -67.2374 -DE/DX = 0.0 ! ! D8 D(1,2,6,8) 173.0072 -DE/DX = 0.0 ! ! D9 D(1,2,6,14) 52.2666 -DE/DX = 0.0 ! ! D10 D(12,2,6,7) 55.2531 -DE/DX = 0.0 ! ! D11 D(12,2,6,8) -64.5024 -DE/DX = 0.0 ! ! D12 D(12,2,6,14) 174.7571 -DE/DX = -0.0001 ! ! D13 D(13,2,6,7) 172.6691 -DE/DX = 0.0 ! ! D14 D(13,2,6,8) 52.9136 -DE/DX = 0.0 ! ! D15 D(13,2,6,14) -67.8269 -DE/DX = 0.0 ! ! D16 D(9,3,7,6) -172.9381 -DE/DX = 0.0 ! ! D17 D(9,3,7,15) -55.6872 -DE/DX = 0.0 ! ! D18 D(9,3,7,16) 65.0778 -DE/DX = 0.0 ! ! D19 D(10,3,7,6) -55.3848 -DE/DX = 0.0 ! ! D20 D(10,3,7,15) 61.866 -DE/DX = 0.0 ! ! D21 D(10,3,7,16) -177.369 -DE/DX = 0.0 ! ! D22 D(11,3,7,6) 67.3585 -DE/DX = 0.0 ! ! D23 D(11,3,7,15) -175.3906 -DE/DX = 0.0 ! ! D24 D(11,3,7,16) -54.6256 -DE/DX = 0.0 ! ! D25 D(7,3,9,18) -55.1108 -DE/DX = 0.0 ! ! D26 D(7,3,9,19) 64.5092 -DE/DX = 0.0 ! ! D27 D(7,3,9,20) -175.3515 -DE/DX = 0.0 ! ! D28 D(10,3,9,18) -174.1851 -DE/DX = 0.0 ! ! D29 D(10,3,9,19) -54.5651 -DE/DX = 0.0 ! ! D30 D(10,3,9,20) 65.5742 -DE/DX = 0.0 ! ! D31 D(11,3,9,18) 65.121 -DE/DX = 0.0 ! ! D32 D(11,3,9,19) -175.2589 -DE/DX = 0.0 ! ! D33 D(11,3,9,20) -55.1197 -DE/DX = 0.0 ! ! D34 D(7,3,10,21) -33.7429 -DE/DX = 0.0 ! ! D35 D(7,3,10,22) -156.4621 -DE/DX = 0.0 ! ! D36 D(7,3,10,23) 84.9715 -DE/DX = 0.0 ! ! D37 D(9,3,10,21) 83.1743 -DE/DX = 0.0 ! ! D38 D(9,3,10,22) -39.545 -DE/DX = 0.0 ! ! D39 D(9,3,10,23) -158.1114 -DE/DX = 0.0 ! ! D40 D(11,3,10,21) -156.5642 -DE/DX = 0.0 ! ! D41 D(11,3,10,22) 80.7165 -DE/DX = 0.0 ! ! D42 D(11,3,10,23) -37.8498 -DE/DX = 0.0 ! ! D43 D(7,3,11,24) -174.1565 -DE/DX = 0.0 ! ! D44 D(7,3,11,25) 65.5519 -DE/DX = 0.0 ! ! D45 D(7,3,11,26) -52.8983 -DE/DX = 0.0 ! ! D46 D(9,3,11,24) 67.7942 -DE/DX = 0.0 ! ! D47 D(9,3,11,25) -52.4974 -DE/DX = 0.0 ! ! D48 D(9,3,11,26) -170.9476 -DE/DX = 0.0 ! ! D49 D(10,3,11,24) -51.444 -DE/DX = 0.0 ! ! D50 D(10,3,11,25) -171.7356 -DE/DX = 0.0 ! ! D51 D(10,3,11,26) 69.8142 -DE/DX = 0.0 ! ! D52 D(2,6,7,3) 142.1196 -DE/DX = -0.0001 ! ! D53 D(2,6,7,15) 26.1022 -DE/DX = -0.0001 ! ! D54 D(2,6,7,16) -97.8418 -DE/DX = -0.0001 ! ! D55 D(8,6,7,3) -93.1038 -DE/DX = -0.0001 ! ! D56 D(8,6,7,15) 150.8788 -DE/DX = 0.0 ! ! D57 D(8,6,7,16) 26.9348 -DE/DX = 0.0 ! ! D58 D(14,6,7,3) 24.6819 -DE/DX = -0.0001 ! ! D59 D(14,6,7,15) -91.3356 -DE/DX = 0.0 ! ! D60 D(14,6,7,16) 144.7205 -DE/DX = 0.0 ! ! D61 D(2,6,8,17) -42.7009 -DE/DX = 0.0 ! ! D62 D(7,6,8,17) -164.0116 -DE/DX = 0.0001 ! ! D63 D(14,6,8,17) 77.12 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586287 0.000000 3 N 4.090031 3.792177 0.000000 4 O 1.233168 2.392193 5.299272 0.000000 5 O 1.279037 2.428091 3.400959 2.267830 0.000000 6 C 2.595363 1.529018 2.582809 3.635748 2.836781 7 C 3.099980 2.493581 1.533775 4.315701 2.751115 8 O 3.898708 2.503118 3.276807 4.808092 4.263329 9 C 4.913048 4.818104 1.500645 6.121777 3.987148 10 C 3.844340 4.007549 1.519258 4.917742 3.025486 11 C 5.221991 4.591643 1.499605 6.393574 4.739005 12 H 2.212299 1.099702 4.181744 2.913302 2.940603 13 H 2.185702 1.096171 4.657554 2.501138 3.271244 14 H 2.727853 2.128015 2.634336 3.668499 2.870555 15 H 2.550000 2.450442 2.099148 3.760781 1.964451 16 H 3.929659 3.055183 2.119584 5.100894 3.693797 17 H 4.019090 2.546579 4.156528 4.720981 4.636509 18 H 5.359732 5.035001 2.122459 6.578645 4.571844 19 H 4.513062 4.731198 2.114301 5.659610 3.436190 20 H 5.798592 5.763867 2.126775 6.985795 4.809569 21 H 2.984960 3.512725 2.126999 4.008096 2.027568 22 H 4.792711 5.075680 2.127080 5.827251 3.829499 23 H 4.028891 4.027797 2.134353 4.997861 3.495173 24 H 5.976325 5.517584 2.123626 7.125963 5.365327 25 H 5.770028 4.972332 2.120675 6.965692 5.332121 26 H 5.032196 4.225487 2.116699 6.118936 4.792362 6 7 8 9 10 6 C 0.000000 7 C 1.526741 0.000000 8 O 1.439763 2.378251 0.000000 9 C 3.845036 2.440985 4.529577 0.000000 10 C 3.010407 2.508160 4.008149 2.445292 0.000000 11 C 3.120116 2.494890 3.181396 2.455203 2.480896 12 H 2.164087 2.690798 2.810340 4.976968 4.686618 13 H 2.160496 3.445371 2.723500 5.808456 4.758772 14 H 1.099007 2.168889 2.072158 4.051030 2.528364 15 H 2.121932 1.093532 3.257545 2.559279 2.687607 16 H 2.159729 1.093508 2.401100 2.664967 3.426651 17 H 1.955437 3.203899 0.970460 5.451180 4.699080 18 H 4.089090 2.607501 4.528085 1.091393 3.396015 19 H 4.065002 2.679399 5.004325 1.090846 2.605395 20 H 4.684519 3.401120 5.293720 1.092135 2.712769 21 H 2.928865 2.521111 4.199781 2.854702 1.099845 22 H 4.081224 3.406625 4.999590 2.495289 1.091884 23 H 2.927590 2.941579 3.752714 3.359129 1.089296 24 H 4.062315 3.438024 4.188400 2.747604 2.638759 25 H 3.559339 2.761679 3.341450 2.619037 3.418829 26 H 2.697589 2.654216 2.503599 3.390177 2.782689 11 12 13 14 15 11 C 0.000000 12 H 4.989927 0.000000 13 H 5.261899 1.766550 0.000000 14 H 3.096765 3.046164 2.505311 0.000000 15 H 3.395814 2.550875 3.529639 2.677669 0.000000 16 H 2.643070 2.907680 3.941037 3.008634 1.831420 17 H 4.065166 2.905019 2.356852 2.410640 3.947869 18 H 2.723144 4.978350 6.031931 4.534047 2.828768 19 H 3.392178 4.859780 5.778931 4.272633 2.325866 20 H 2.645951 6.010243 6.708578 4.713941 3.586773 21 H 3.379637 4.200719 4.310207 2.518452 2.279563 22 H 2.873165 5.712060 5.843839 3.596139 3.513753 23 H 2.545754 4.863829 4.560849 2.130324 3.341409 24 H 1.092518 5.993242 6.170516 3.831472 4.206042 25 H 1.091680 5.151268 5.671539 3.822389 3.692228 26 H 1.089770 4.739916 4.699432 2.545943 3.658432 16 17 18 19 20 16 H 0.000000 17 H 3.287239 0.000000 18 H 2.365348 5.479514 0.000000 19 H 3.081580 5.859783 1.787625 0.000000 20 H 3.631237 6.218244 1.789470 1.791374 0.000000 21 H 3.566708 4.792239 3.768333 2.601050 3.342473 22 H 4.204954 5.727337 3.553046 2.649025 2.325276 23 H 3.844461 4.312126 4.208042 3.660476 3.555873 24 H 3.669684 5.018833 3.185596 3.695949 2.485142 25 H 2.454597 4.269667 2.429784 3.644130 2.870083 26 H 2.875679 3.264879 3.654437 4.207122 3.679342 21 22 23 24 25 21 H 0.000000 22 H 1.831976 0.000000 23 H 1.790209 1.779974 0.000000 24 H 3.696384 2.626375 2.658397 0.000000 25 H 4.211938 3.771279 3.606105 1.792002 0.000000 26 H 3.595767 3.396573 2.441198 1.800119 1.775033 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370105 -0.599862 -0.025085 2 6 0 1.860550 0.872352 -0.323821 3 7 0 -1.712370 -0.353828 0.009839 4 8 0 3.570430 -0.703505 0.237937 5 8 0 1.481619 -1.516223 -0.107617 6 6 0 0.417252 1.102987 0.125172 7 6 0 -0.521709 0.261595 -0.735845 8 8 0 -0.040183 2.464172 0.021032 9 6 0 -2.407684 -1.273056 -0.951148 10 6 0 -1.230630 -1.180158 1.190200 11 6 0 -2.659616 0.714783 0.467672 12 1 0 1.953266 1.083133 -1.399144 13 1 0 2.525639 1.568645 0.200033 14 1 0 0.353933 0.790021 1.176770 15 1 0 0.055754 -0.594466 -1.095717 16 1 0 -0.943752 0.875569 -1.536268 17 1 0 0.680726 3.028272 0.343328 18 1 0 -2.667709 -0.713054 -1.851106 19 1 0 -1.725388 -2.086417 -1.201869 20 1 0 -3.311031 -1.667762 -0.481115 21 1 0 -0.270258 -1.634809 0.906235 22 1 0 -2.004546 -1.913186 1.426704 23 1 0 -1.086189 -0.518777 2.043592 24 1 0 -3.439460 0.259475 1.082597 25 1 0 -3.100664 1.193684 -0.408625 26 1 0 -2.098258 1.459077 1.032032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6405528 0.7304050 0.5760065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15404 -19.03044 -19.01985 -14.49490 -10.27982 Alpha occ. eigenvalues -- -10.27571 -10.25306 -10.24597 -10.24111 -10.21501 Alpha occ. eigenvalues -- -10.15403 -1.04613 -1.02277 -0.95692 -0.87348 Alpha occ. eigenvalues -- -0.79394 -0.78833 -0.77387 -0.71893 -0.65945 Alpha occ. eigenvalues -- -0.60532 -0.55828 -0.55403 -0.53715 -0.51436 Alpha occ. eigenvalues -- -0.48054 -0.47089 -0.46266 -0.44790 -0.44289 Alpha occ. eigenvalues -- -0.43471 -0.43011 -0.41835 -0.40831 -0.39387 Alpha occ. eigenvalues -- -0.37571 -0.35007 -0.34498 -0.32090 -0.30517 Alpha occ. eigenvalues -- -0.27694 -0.18522 -0.17643 -0.16236 Alpha virt. eigenvalues -- 0.02195 0.05859 0.06770 0.07245 0.08459 Alpha virt. eigenvalues -- 0.08550 0.09396 0.10714 0.11056 0.12151 Alpha virt. eigenvalues -- 0.12850 0.13172 0.13733 0.14886 0.16886 Alpha virt. eigenvalues -- 0.17557 0.18777 0.20084 0.21365 0.22508 Alpha virt. eigenvalues -- 0.25435 0.25615 0.27960 0.31114 0.41211 Alpha virt. eigenvalues -- 0.43220 0.43849 0.45779 0.47438 0.48672 Alpha virt. eigenvalues -- 0.51833 0.53565 0.56081 0.59283 0.59989 Alpha virt. eigenvalues -- 0.62161 0.63860 0.66848 0.67087 0.69574 Alpha virt. eigenvalues -- 0.69758 0.70357 0.73486 0.73740 0.76149 Alpha virt. eigenvalues -- 0.77478 0.78623 0.79398 0.81091 0.81644 Alpha virt. eigenvalues -- 0.82603 0.84512 0.85157 0.87490 0.87938 Alpha virt. eigenvalues -- 0.88427 0.88643 0.90802 0.92017 0.92408 Alpha virt. eigenvalues -- 0.92991 0.95255 0.95745 0.96717 0.97988 Alpha virt. eigenvalues -- 0.99215 1.01973 1.04818 1.06693 1.09233 Alpha virt. eigenvalues -- 1.12087 1.16739 1.17315 1.21249 1.23719 Alpha virt. eigenvalues -- 1.25203 1.30860 1.33081 1.36216 1.40229 Alpha virt. eigenvalues -- 1.41014 1.46377 1.50880 1.55295 1.55759 Alpha virt. eigenvalues -- 1.61638 1.62590 1.67648 1.68317 1.72637 Alpha virt. eigenvalues -- 1.76283 1.77165 1.79198 1.80313 1.81952 Alpha virt. eigenvalues -- 1.84304 1.85788 1.86312 1.88111 1.89557 Alpha virt. eigenvalues -- 1.91784 1.93195 1.94986 1.97718 1.98228 Alpha virt. eigenvalues -- 2.03937 2.04828 2.05225 2.05833 2.07606 Alpha virt. eigenvalues -- 2.09689 2.10639 2.13180 2.15614 2.16635 Alpha virt. eigenvalues -- 2.18379 2.19206 2.21172 2.22339 2.26948 Alpha virt. eigenvalues -- 2.28528 2.30673 2.37265 2.43420 2.46567 Alpha virt. eigenvalues -- 2.47959 2.50793 2.56819 2.57749 2.64351 Alpha virt. eigenvalues -- 2.66953 2.67368 2.72364 2.78687 2.80970 Alpha virt. eigenvalues -- 2.89774 2.95779 3.00080 3.05581 3.19709 Alpha virt. eigenvalues -- 3.79287 3.98705 4.05551 4.19296 4.22853 Alpha virt. eigenvalues -- 4.23786 4.32965 4.36118 4.47622 4.58565 Alpha virt. eigenvalues -- 4.60350 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.571409 2 C -0.406536 3 N -0.358000 4 O -0.553275 5 O -0.623078 6 C 0.129909 7 C -0.171718 8 O -0.659733 9 C -0.323294 10 C -0.369257 11 C -0.320922 12 H 0.140584 13 H 0.137090 14 H 0.132379 15 H 0.243836 16 H 0.167050 17 H 0.397886 18 H 0.193392 19 H 0.231528 20 H 0.185173 21 H 0.292687 22 H 0.169744 23 H 0.188950 24 H 0.181146 25 H 0.191053 26 H 0.231996 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.571409 2 C -0.128862 3 N -0.358000 4 O -0.553275 5 O -0.623078 6 C 0.262288 7 C 0.239169 8 O -0.261847 9 C 0.286799 10 C 0.282125 11 C 0.283272 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2044.9073 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.0875 Y= 2.6475 Z= 0.1658 Tot= 13.3537 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C7H15N1O3\MILO\20-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_carnitine_154219\\0,1\C,-1.968818 5912,0.8910011063,-1.1435604844\C,-1.8683251579,0.8036078993,0.4371256 886\N,1.5187132612,-0.8632435605,0.0763173953\O,-2.8541031756,1.630507 2079,-1.5795716118\O,-1.1310166731,0.1708708255,-1.7881031797\C,-0.436 189253,0.5931448435,0.9296581573\C,0.0475855534,-0.7909901283,0.504134 0818\O,-0.2693121618,0.6647276158,2.3579248394\C,1.7536449022,-2.24288 59365,-0.4652816515\C,1.7988395761,0.1348487118,-1.0343068409\C,2.4229 252423,-0.6152009914,1.2466552331\H,-2.510340677,-0.0110204051,0.80255 83481\H,-2.2666371332,1.7380166994,0.8492173515\H,0.1818263317,1.37336 29602,0.4636837479\H,-0.5177786175,-1.0660403193,-0.3905848446\H,-0.06 74164609,-1.4965629759,1.331600853\H,-0.7990355293,1.4175239384,2.6653 067486\H,1.4569864709,-2.9741542622,0.2886282469\H,1.1472880025,-2.366 1700648,-1.3636566773\H,2.8128968255,-2.3595278827,-0.7043196553\H,0.8 916743326,0.2061716951,-1.6520626944\H,2.6739056217,-0.2128363985,-1.5 871036938\H,2.0156775466,1.1038177753,-0.5863717024\H,3.456148172,-0.5 69130916,0.8946285037\H,2.3036569829,-1.4303029764,1.9630000635\H,2.12 76377553,0.3195598356,1.7227081511\\Version=IA64L-G03RevC.02\State=1-A \HF=-556.1309328\RMSD=3.425e-09\RMSF=1.806e-05\Dipole=4.315945,-1.9971 768,2.2328546\PG=C01 [X(C7H15N1O3)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 25 minutes 42.8 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 23:47:02 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-12830.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 18536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------ L_carnitine_154219 ------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.9688185912,0.8910011063,-1.1435604844 C,0,-1.8683251579,0.8036078993,0.4371256886 N,0,1.5187132612,-0.8632435605,0.0763173953 O,0,-2.8541031756,1.6305072079,-1.5795716118 O,0,-1.1310166731,0.1708708255,-1.7881031797 C,0,-0.436189253,0.5931448435,0.9296581573 C,0,0.0475855534,-0.7909901283,0.5041340818 O,0,-0.2693121618,0.6647276158,2.3579248394 C,0,1.7536449022,-2.2428859365,-0.4652816515 C,0,1.7988395761,0.1348487118,-1.0343068409 C,0,2.4229252423,-0.6152009914,1.2466552331 H,0,-2.510340677,-0.0110204051,0.8025583481 H,0,-2.2666371332,1.7380166994,0.8492173515 H,0,0.1818263317,1.3733629602,0.4636837479 H,0,-0.5177786175,-1.0660403193,-0.3905848446 H,0,-0.0674164609,-1.4965629759,1.331600853 H,0,-0.7990355293,1.4175239384,2.6653067486 H,0,1.4569864709,-2.9741542622,0.2886282469 H,0,1.1472880025,-2.3661700648,-1.3636566773 H,0,2.8128968255,-2.3595278827,-0.7043196553 H,0,0.8916743326,0.2061716951,-1.6520626944 H,0,2.6739056217,-0.2128363985,-1.5871036938 H,0,2.0156775466,1.1038177753,-0.5863717024 H,0,3.456148172,-0.569130916,0.8946285037 H,0,2.3036569829,-1.4303029764,1.9630000635 H,0,2.1276377553,0.3195598356,1.7227081511 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586287 0.000000 3 N 4.090031 3.792177 0.000000 4 O 1.233168 2.392193 5.299272 0.000000 5 O 1.279037 2.428091 3.400959 2.267830 0.000000 6 C 2.595363 1.529018 2.582809 3.635748 2.836781 7 C 3.099980 2.493581 1.533775 4.315701 2.751115 8 O 3.898708 2.503118 3.276807 4.808092 4.263329 9 C 4.913048 4.818104 1.500645 6.121777 3.987148 10 C 3.844340 4.007549 1.519258 4.917742 3.025486 11 C 5.221991 4.591643 1.499605 6.393574 4.739005 12 H 2.212299 1.099702 4.181744 2.913302 2.940603 13 H 2.185702 1.096171 4.657554 2.501138 3.271244 14 H 2.727853 2.128015 2.634336 3.668499 2.870555 15 H 2.550000 2.450442 2.099148 3.760781 1.964451 16 H 3.929659 3.055183 2.119584 5.100894 3.693797 17 H 4.019090 2.546579 4.156528 4.720981 4.636509 18 H 5.359732 5.035001 2.122459 6.578645 4.571844 19 H 4.513062 4.731198 2.114301 5.659610 3.436190 20 H 5.798592 5.763867 2.126775 6.985795 4.809569 21 H 2.984960 3.512725 2.126999 4.008096 2.027568 22 H 4.792711 5.075680 2.127080 5.827251 3.829499 23 H 4.028891 4.027797 2.134353 4.997861 3.495173 24 H 5.976325 5.517584 2.123626 7.125963 5.365327 25 H 5.770028 4.972332 2.120675 6.965692 5.332121 26 H 5.032196 4.225487 2.116699 6.118936 4.792362 6 7 8 9 10 6 C 0.000000 7 C 1.526741 0.000000 8 O 1.439763 2.378251 0.000000 9 C 3.845036 2.440985 4.529577 0.000000 10 C 3.010407 2.508160 4.008149 2.445292 0.000000 11 C 3.120116 2.494890 3.181396 2.455203 2.480896 12 H 2.164087 2.690798 2.810340 4.976968 4.686618 13 H 2.160496 3.445371 2.723500 5.808456 4.758772 14 H 1.099007 2.168889 2.072158 4.051030 2.528364 15 H 2.121932 1.093532 3.257545 2.559279 2.687607 16 H 2.159729 1.093508 2.401100 2.664967 3.426651 17 H 1.955437 3.203899 0.970460 5.451180 4.699080 18 H 4.089090 2.607501 4.528085 1.091393 3.396015 19 H 4.065002 2.679399 5.004325 1.090846 2.605395 20 H 4.684519 3.401120 5.293720 1.092135 2.712769 21 H 2.928865 2.521111 4.199781 2.854702 1.099845 22 H 4.081224 3.406625 4.999590 2.495289 1.091884 23 H 2.927590 2.941579 3.752714 3.359129 1.089296 24 H 4.062315 3.438024 4.188400 2.747604 2.638759 25 H 3.559339 2.761679 3.341450 2.619037 3.418829 26 H 2.697589 2.654216 2.503599 3.390177 2.782689 11 12 13 14 15 11 C 0.000000 12 H 4.989927 0.000000 13 H 5.261899 1.766550 0.000000 14 H 3.096765 3.046164 2.505311 0.000000 15 H 3.395814 2.550875 3.529639 2.677669 0.000000 16 H 2.643070 2.907680 3.941037 3.008634 1.831420 17 H 4.065166 2.905019 2.356852 2.410640 3.947869 18 H 2.723144 4.978350 6.031931 4.534047 2.828768 19 H 3.392178 4.859780 5.778931 4.272633 2.325866 20 H 2.645951 6.010243 6.708578 4.713941 3.586773 21 H 3.379637 4.200719 4.310207 2.518452 2.279563 22 H 2.873165 5.712060 5.843839 3.596139 3.513753 23 H 2.545754 4.863829 4.560849 2.130324 3.341409 24 H 1.092518 5.993242 6.170516 3.831472 4.206042 25 H 1.091680 5.151268 5.671539 3.822389 3.692228 26 H 1.089770 4.739916 4.699432 2.545943 3.658432 16 17 18 19 20 16 H 0.000000 17 H 3.287239 0.000000 18 H 2.365348 5.479514 0.000000 19 H 3.081580 5.859783 1.787625 0.000000 20 H 3.631237 6.218244 1.789470 1.791374 0.000000 21 H 3.566708 4.792239 3.768333 2.601050 3.342473 22 H 4.204954 5.727337 3.553046 2.649025 2.325276 23 H 3.844461 4.312126 4.208042 3.660476 3.555873 24 H 3.669684 5.018833 3.185596 3.695949 2.485142 25 H 2.454597 4.269667 2.429784 3.644130 2.870083 26 H 2.875679 3.264879 3.654437 4.207122 3.679342 21 22 23 24 25 21 H 0.000000 22 H 1.831976 0.000000 23 H 1.790209 1.779974 0.000000 24 H 3.696384 2.626375 2.658397 0.000000 25 H 4.211938 3.771279 3.606105 1.792002 0.000000 26 H 3.595767 3.396573 2.441198 1.800119 1.775033 26 26 H 0.000000 Framework group C1[X(C7H15NO3)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370105 -0.599862 -0.025085 2 6 0 1.860550 0.872352 -0.323821 3 7 0 -1.712370 -0.353828 0.009839 4 8 0 3.570430 -0.703505 0.237937 5 8 0 1.481619 -1.516223 -0.107617 6 6 0 0.417252 1.102987 0.125172 7 6 0 -0.521709 0.261595 -0.735845 8 8 0 -0.040183 2.464172 0.021032 9 6 0 -2.407684 -1.273056 -0.951148 10 6 0 -1.230630 -1.180158 1.190200 11 6 0 -2.659616 0.714783 0.467672 12 1 0 1.953266 1.083133 -1.399144 13 1 0 2.525639 1.568645 0.200033 14 1 0 0.353933 0.790021 1.176770 15 1 0 0.055754 -0.594466 -1.095717 16 1 0 -0.943752 0.875569 -1.536268 17 1 0 0.680726 3.028272 0.343328 18 1 0 -2.667709 -0.713054 -1.851106 19 1 0 -1.725388 -2.086417 -1.201869 20 1 0 -3.311031 -1.667762 -0.481115 21 1 0 -0.270258 -1.634809 0.906235 22 1 0 -2.004546 -1.913186 1.426704 23 1 0 -1.086189 -0.518777 2.043592 24 1 0 -3.439460 0.259475 1.082597 25 1 0 -3.100664 1.193684 -0.408625 26 1 0 -2.098258 1.459077 1.032032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6405528 0.7304050 0.5760065 174 basis functions, 255 primitive gaussians, 174 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 694.6598970373 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -552.532254284 A.U. after 12 cycles Convg = 0.3601D-08 -V/T = 2.0086 S**2 = 0.0000 NROrb= 174 NOA= 44 NOB= 44 NVA= 130 NVB= 130 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 60.1346 Anisotropy = 69.7947 XX= 102.9514 YX= 22.6374 ZX= -3.1299 XY= 20.5755 YY= -19.2265 ZY= 19.1867 XZ= -2.9365 YZ= 18.2798 ZZ= 96.6788 Eigenvalues: -25.8733 99.6127 106.6643 2 C Isotropic = 167.2667 Anisotropy = 37.0464 XX= 181.3415 YX= -10.0810 ZX= -5.0536 XY= -8.1129 YY= 183.7747 ZY= 3.5220 XZ= 2.5486 YZ= 3.7164 ZZ= 136.6838 Eigenvalues: 136.4002 173.4356 191.9643 3 N Isotropic = 228.1573 Anisotropy = 10.9114 XX= 233.0634 YX= 7.2640 ZX= 4.6081 XY= 1.9094 YY= 226.4801 ZY= -1.3273 XZ= -1.4856 YZ= -3.1169 ZZ= 224.9283 Eigenvalues: 221.8033 227.2369 235.4316 4 O Isotropic = -47.2622 Anisotropy = 440.0265 XX= -210.5830 YX= -129.8627 ZX= -76.7522 XY= -31.8663 YY= -152.0703 ZY= 41.4175 XZ= -106.0010 YZ= 29.4345 ZZ= 220.8667 Eigenvalues: -273.8026 -114.0728 246.0888 5 O Isotropic = 55.3228 Anisotropy = 327.7790 XX= -115.0607 YX= 28.9848 ZX= -89.0533 XY= -47.0983 YY= 29.4123 ZY= 15.1567 XZ= -71.1643 YZ= 55.8898 ZZ= 251.6167 Eigenvalues: -131.8145 23.9407 273.8421 6 C Isotropic = 141.8802 Anisotropy = 45.8389 XX= 135.5129 YX= -8.2748 ZX= -2.1562 XY= -6.6908 YY= 170.9006 ZY= 0.0453 XZ= -3.7474 YZ= -3.4261 ZZ= 119.2271 Eigenvalues: 118.5317 134.6695 172.4394 7 C Isotropic = 137.4033 Anisotropy = 52.5475 XX= 152.1099 YX= 22.8344 ZX= -8.2779 XY= 30.1252 YY= 126.7659 ZY= -0.9458 XZ= -14.8575 YZ= -7.0307 ZZ= 133.3341 Eigenvalues: 109.7147 130.0602 172.4349 8 O Isotropic = 287.7387 Anisotropy = 93.0698 XX= 306.5558 YX= 34.7577 ZX= 23.0357 XY= 9.9315 YY= 307.7523 ZY= 22.5097 XZ= 34.5923 YZ= 47.4957 ZZ= 248.9081 Eigenvalues: 228.4558 284.9752 349.7853 9 C Isotropic = 154.8030 Anisotropy = 73.6386 XX= 145.1942 YX= 24.8247 ZX= 21.0219 XY= 23.1695 YY= 157.3352 ZY= 26.6024 XZ= 22.6655 YZ= 26.1177 ZZ= 161.8796 Eigenvalues: 126.4199 134.0937 203.8954 10 C Isotropic = 158.3659 Anisotropy = 69.6700 XX= 141.8647 YX= -11.4469 ZX= 16.8114 XY= -15.5986 YY= 157.0166 ZY= -29.9849 XZ= 19.6226 YZ= -26.9043 ZZ= 176.2165 Eigenvalues: 133.6506 136.6346 204.8126 11 C Isotropic = 156.7273 Anisotropy = 68.4329 XX= 159.7969 YX= -34.6592 ZX= -10.8739 XY= -32.4100 YY= 168.2740 ZY= 10.5843 XZ= -12.6263 YZ= 12.6493 ZZ= 142.1108 Eigenvalues: 130.0744 137.7582 202.3492 12 H Isotropic = 29.6390 Anisotropy = 6.3659 XX= 30.4733 YX= 0.6900 ZX= -2.9454 XY= 0.9328 YY= 27.4677 ZY= -1.8503 XZ= -2.3682 YZ= -1.4490 ZZ= 30.9759 Eigenvalues: 26.7898 28.2441 33.8829 13 H Isotropic = 30.4450 Anisotropy = 7.7776 XX= 33.8237 YX= 1.1718 ZX= 2.0530 XY= 3.2618 YY= 30.2570 ZY= 2.8490 XZ= 1.2439 YZ= 1.6437 ZZ= 27.2543 Eigenvalues: 26.0277 29.6772 35.6301 14 H Isotropic = 27.8486 Anisotropy = 3.4187 XX= 27.3746 YX= 1.4429 ZX= 0.1081 XY= 1.3035 YY= 27.9045 ZY= -2.3738 XZ= -0.7947 YZ= -0.6287 ZZ= 28.2668 Eigenvalues: 25.9589 27.4591 30.1278 15 H Isotropic = 24.0130 Anisotropy = 10.1158 XX= 28.7115 YX= -4.0917 ZX= -1.1947 XY= -3.5776 YY= 22.6630 ZY= 0.4326 XZ= -0.6313 YZ= 2.0627 ZZ= 20.6644 Eigenvalues: 19.9054 21.3767 30.7568 16 H Isotropic = 29.3755 Anisotropy = 5.5237 XX= 29.1953 YX= 2.7654 ZX= -0.4974 XY= 2.4891 YY= 27.5745 ZY= -1.9471 XZ= 0.5609 YZ= -3.1113 ZZ= 31.3566 Eigenvalues: 24.9400 30.1285 33.0579 17 H Isotropic = 32.5939 Anisotropy = 19.0663 XX= 33.4463 YX= 6.5404 ZX= 4.1468 XY= 7.1090 YY= 38.8617 ZY= 4.6317 XZ= 4.6947 YZ= 3.8058 ZZ= 25.4736 Eigenvalues: 23.3928 29.0840 45.3048 18 H Isotropic = 29.2583 Anisotropy = 10.3909 XX= 27.9361 YX= 1.0326 ZX= 4.7238 XY= 1.5210 YY= 26.2504 ZY= 1.4997 XZ= 4.2497 YZ= -0.4163 ZZ= 33.5884 Eigenvalues: 24.8798 26.7095 36.1856 19 H Isotropic = 28.3547 Anisotropy = 10.1226 XX= 25.7892 YX= 0.4966 ZX= 0.7834 XY= -1.3043 YY= 31.9594 ZY= 4.5444 XZ= -0.2067 YZ= 5.3431 ZZ= 27.3154 Eigenvalues: 24.0534 25.9075 35.1031 20 H Isotropic = 29.3287 Anisotropy = 10.9565 XX= 32.3175 YX= 5.0573 ZX= 0.2271 XY= 5.7043 YY= 29.3235 ZY= 0.4957 XZ= 1.9081 YZ= 1.7491 ZZ= 26.3450 Eigenvalues: 25.1717 26.1813 36.6330 21 H Isotropic = 24.6094 Anisotropy = 12.3816 XX= 30.7401 YX= -4.0191 ZX= -2.0060 XY= -5.0612 YY= 23.0771 ZY= -2.5254 XZ= -1.8650 YZ= -3.8619 ZZ= 20.0110 Eigenvalues: 16.7410 24.2235 32.8638 22 H Isotropic = 29.6252 Anisotropy = 10.1238 XX= 27.0681 YX= 1.8365 ZX= 0.0486 XY= 2.8389 YY= 31.2198 ZY= -4.4915 XZ= -1.2431 YZ= -5.4563 ZZ= 30.5877 Eigenvalues: 25.0667 27.4346 36.3744 23 H Isotropic = 29.2046 Anisotropy = 9.4936 XX= 26.2765 YX= 1.0032 ZX= 2.0777 XY= 0.8275 YY= 26.2611 ZY= -2.0366 XZ= 1.8333 YZ= 0.3736 ZZ= 35.0762 Eigenvalues: 24.9595 27.1207 35.5337 24 H Isotropic = 29.2832 Anisotropy = 10.6174 XX= 33.1625 YX= -0.9374 ZX= -4.8104 XY= -2.4340 YY= 26.7819 ZY= 1.1937 XZ= -4.8695 YZ= -0.0172 ZZ= 27.9053 Eigenvalues: 24.9449 26.5433 36.3615 25 H Isotropic = 29.3236 Anisotropy = 10.5059 XX= 30.8315 YX= -4.6676 ZX= 2.9287 XY= -4.7512 YY= 30.5978 ZY= -2.8596 XZ= 1.3681 YZ= -1.2452 ZZ= 26.5414 Eigenvalues: 25.6370 26.0062 36.3275 26 H Isotropic = 27.9612 Anisotropy = 8.2543 XX= 27.7448 YX= -0.3508 ZX= -2.3060 XY= 0.9216 YY= 30.6668 ZY= 4.8693 XZ= -1.3020 YZ= 4.4011 ZZ= 25.4720 Eigenvalues: 22.2279 28.1916 33.4641 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10926 -18.99221 -18.98000 -14.49116 -10.27016 Alpha occ. eigenvalues -- -10.26532 -10.24220 -10.23269 -10.23036 -10.19910 Alpha occ. eigenvalues -- -10.14071 -1.08255 -1.04637 -0.99608 -0.90905 Alpha occ. eigenvalues -- -0.81851 -0.80975 -0.79474 -0.74180 -0.67662 Alpha occ. eigenvalues -- -0.62051 -0.57353 -0.56928 -0.55175 -0.52357 Alpha occ. eigenvalues -- -0.48815 -0.47805 -0.47500 -0.45724 -0.44840 Alpha occ. eigenvalues -- -0.44060 -0.43563 -0.42540 -0.41510 -0.39899 Alpha occ. eigenvalues -- -0.38265 -0.35523 -0.34516 -0.31989 -0.31503 Alpha occ. eigenvalues -- -0.27172 -0.17943 -0.17499 -0.16155 Alpha virt. eigenvalues -- 0.04365 0.08627 0.09519 0.10073 0.11413 Alpha virt. eigenvalues -- 0.11609 0.12623 0.13280 0.14065 0.15310 Alpha virt. eigenvalues -- 0.15725 0.16197 0.16590 0.18438 0.19988 Alpha virt. eigenvalues -- 0.20885 0.21973 0.23621 0.24585 0.26103 Alpha virt. eigenvalues -- 0.28833 0.28876 0.31276 0.34988 0.47661 Alpha virt. eigenvalues -- 0.55792 0.58948 0.60262 0.61168 0.64317 Alpha virt. eigenvalues -- 0.65999 0.68144 0.72883 0.75416 0.75975 Alpha virt. eigenvalues -- 0.80134 0.81047 0.81624 0.84335 0.87741 Alpha virt. eigenvalues -- 0.89272 0.89895 0.91743 0.93621 0.94279 Alpha virt. eigenvalues -- 0.96700 0.97677 0.99484 1.00605 1.01810 Alpha virt. eigenvalues -- 1.04564 1.04838 1.06231 1.06990 1.09078 Alpha virt. eigenvalues -- 1.09931 1.12714 1.14180 1.15057 1.17349 Alpha virt. eigenvalues -- 1.20691 1.23224 1.36456 1.39841 1.43323 Alpha virt. eigenvalues -- 1.46108 1.50423 1.60534 1.62135 1.65557 Alpha virt. eigenvalues -- 1.68150 1.69410 1.74606 1.78430 1.79219 Alpha virt. eigenvalues -- 1.80826 1.84198 1.86322 1.89890 1.92303 Alpha virt. eigenvalues -- 1.94396 1.95317 1.97333 1.98436 1.98697 Alpha virt. eigenvalues -- 2.00847 2.02501 2.03125 2.04738 2.08671 Alpha virt. eigenvalues -- 2.09419 2.13454 2.15151 2.20807 2.25242 Alpha virt. eigenvalues -- 2.27872 2.27925 2.29412 2.31578 2.33237 Alpha virt. eigenvalues -- 2.34348 2.34926 2.36642 2.40767 2.44314 Alpha virt. eigenvalues -- 2.45420 2.49750 2.52972 2.54363 2.56953 Alpha virt. eigenvalues -- 2.58621 2.62319 2.64442 2.66254 2.68512 Alpha virt. eigenvalues -- 2.72507 2.73442 2.74265 2.75170 2.78718 Alpha virt. eigenvalues -- 2.82320 2.87585 2.88928 2.92982 2.97918 Alpha virt. eigenvalues -- 2.99286 3.20980 3.24682 3.33972 3.55277 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.637068 2 C -0.419602 3 N -0.659131 4 O -0.576331 5 O -0.624531 6 C 0.017742 7 C -0.110995 8 O -0.494997 9 C -0.237602 10 C -0.278480 11 C -0.233572 12 H 0.160642 13 H 0.154920 14 H 0.159595 15 H 0.241589 16 H 0.186158 17 H 0.259990 18 H 0.193032 19 H 0.231308 20 H 0.182029 21 H 0.266831 22 H 0.166810 23 H 0.180893 24 H 0.178646 25 H 0.191277 26 H 0.226709 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.637068 2 C -0.104040 3 N -0.659131 4 O -0.576331 5 O -0.624531 6 C 0.177337 7 C 0.316753 8 O -0.235006 9 C 0.368768 10 C 0.336056 11 C 0.363059 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2043.6115 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.8472 Y= 2.6516 Z= 0.1700 Tot= 13.1190 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C7H15N1O3\MILO\20-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_carnitine_154219\\ 0,1\C,0,-1.9688185912,0.8910011063,-1.1435604844\C,0,-1.8683251579,0.8 036078993,0.4371256886\N,0,1.5187132612,-0.8632435605,0.0763173953\O,0 ,-2.8541031756,1.6305072079,-1.5795716118\O,0,-1.1310166731,0.17087082 55,-1.7881031797\C,0,-0.436189253,0.5931448435,0.9296581573\C,0,0.0475 855534,-0.7909901283,0.5041340818\O,0,-0.2693121618,0.6647276158,2.357 9248394\C,0,1.7536449022,-2.2428859365,-0.4652816515\C,0,1.7988395761, 0.1348487118,-1.0343068409\C,0,2.4229252423,-0.6152009914,1.2466552331 \H,0,-2.510340677,-0.0110204051,0.8025583481\H,0,-2.2666371332,1.73801 66994,0.8492173515\H,0,0.1818263317,1.3733629602,0.4636837479\H,0,-0.5 177786175,-1.0660403193,-0.3905848446\H,0,-0.0674164609,-1.4965629759, 1.331600853\H,0,-0.7990355293,1.4175239384,2.6653067486\H,0,1.45698647 09,-2.9741542622,0.2886282469\H,0,1.1472880025,-2.3661700648,-1.363656 6773\H,0,2.8128968255,-2.3595278827,-0.7043196553\H,0,0.8916743326,0.2 061716951,-1.6520626944\H,0,2.6739056217,-0.2128363985,-1.5871036938\H ,0,2.0156775466,1.1038177753,-0.5863717024\H,0,3.456148172,-0.56913091 6,0.8946285037\H,0,2.3036569829,-1.4303029764,1.9630000635\H,0,2.12763 77553,0.3195598356,1.7227081511\\Version=IA64L-G03RevC.02\State=1-A\HF =-552.5322543\RMSD=3.601e-09\Dipole=4.2354542,-1.9524813,2.2111347\PG= C01 [X(C7H15N1O3)]\\@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 1 minutes 41.1 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 23:48:45 2006.