Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6192. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.90603 1.11601 -0.01797 H -1.61547 1.91119 0.07838 C 0.3811 1.89948 -0.33586 H -0.01332 2.8941 -0.32742 C 1.78529 1.27147 -0.4098 H 2.22517 1.49226 -1.35988 H 2.39788 1.67485 0.36925 C -0.8619 -0.21534 0.23131 H -1.16083 -0.39904 1.24215 H -1.52575 -0.7252 -0.43521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 101.2249 estimate D2E/DX2 ! ! A2 A(2,1,8) 137.3167 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.7 estimate D2E/DX2 ! ! A4 A(1,3,4) 99.3919 estimate D2E/DX2 ! ! A5 A(1,3,5) 124.37 estimate D2E/DX2 ! ! A6 A(4,3,5) 135.6887 estimate D2E/DX2 ! ! A7 A(3,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(3,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A10 A(1,8,9) 109.4712 estimate D2E/DX2 ! ! A11 A(1,8,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.5092 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 172.155 estimate D2E/DX2 ! ! D3 D(8,1,3,4) -172.1742 estimate D2E/DX2 ! ! D4 D(8,1,3,5) 0.49 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -52.6539 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 67.3461 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 115.2394 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -124.7606 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 124.7606 estimate D2E/DX2 ! ! D10 D(1,3,5,7) -115.2394 estimate D2E/DX2 ! ! D11 D(4,3,5,6) -65.6286 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 54.3714 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906033 1.116010 -0.017966 2 1 0 -1.615470 1.911194 0.078377 3 6 0 0.381101 1.899482 -0.335861 4 1 0 -0.013318 2.894099 -0.327415 5 6 0 1.785286 1.271472 -0.409796 6 1 0 2.225170 1.492258 -1.359879 7 1 0 2.397877 1.674849 0.369254 8 6 0 -0.861898 -0.215335 0.231309 9 1 0 -1.160825 -0.399037 1.242149 10 1 0 -1.525752 -0.725195 -0.435205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.039124 0.000000 4 H 2.013529 1.922930 1.070000 0.000000 5 C 2.724133 3.494668 1.540000 2.423774 0.000000 6 H 3.427349 4.122451 2.148263 2.835836 1.070000 7 H 3.373138 4.030809 2.148263 2.790301 1.070000 8 C 1.355200 2.261280 2.517773 3.271214 3.103095 9 H 1.987002 2.626449 3.186038 3.824270 3.768169 10 H 1.987002 2.687446 3.245749 3.924075 3.866562 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 3.870109 3.770671 0.000000 9 H 4.670386 4.210381 1.070000 0.000000 10 H 4.454383 4.669286 1.070000 1.747303 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847050 0.538281 -0.026828 2 1 0 -1.112382 1.566742 0.102656 3 6 0 0.690632 0.622667 -0.023386 4 1 0 0.807246 1.679299 0.098397 5 6 0 1.628319 -0.598812 -0.005191 6 1 0 2.304173 -0.541984 -0.832773 7 1 0 2.184035 -0.608261 0.909135 8 6 0 -1.474114 -0.662892 -0.003511 9 1 0 -2.023584 -0.760725 0.909403 10 1 0 -2.146218 -0.730535 -0.833330 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1115687 5.2558041 4.2878213 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.600692385481 1.017203000466 -0.050696725238 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.102097995594 2.960713391944 0.193990990907 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.305106164346 1.176670492545 -0.044192876187 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 1.525473259909 3.173414765924 0.185943777496 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 3.077077820198 -1.131591114872 -0.009808737488 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 4.354255567187 -1.024201136090 -1.573713014526 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 4.127228912466 -1.149447573268 1.718015322240 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.785670830598 -1.252683447456 -0.006634046581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.824019780860 -1.437561978239 1.718522043827 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.055764573899 -1.380511054372 -1.574764806981 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.2595027945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.311445140386 A.U. after 32 cycles NFock= 31 Conv=0.97D-08 -V/T= 1.0243 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.00901 -0.90836 -0.81935 -0.64580 -0.58157 Alpha occ. eigenvalues -- -0.53970 -0.51005 -0.48083 -0.46464 -0.32613 Alpha occ. eigenvalues -- -0.26809 Alpha virt. eigenvalues -- -0.07355 0.01068 0.14709 0.16241 0.19988 Alpha virt. eigenvalues -- 0.20623 0.22112 0.22267 0.22717 0.24151 Alpha virt. eigenvalues -- 0.24591 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.00901 -0.90836 -0.81935 -0.64580 -0.58157 1 1 C 1S 0.59147 -0.06481 -0.25064 -0.37146 -0.09145 2 1PX -0.01170 0.22504 -0.20201 0.18491 -0.19974 3 1PY -0.10207 0.13651 -0.26559 -0.18412 0.48048 4 1PZ 0.01581 0.00038 -0.01067 -0.01322 0.04636 5 2 H 1S 0.24354 0.01156 -0.23899 -0.32450 0.31150 6 3 C 1S 0.35488 0.47327 -0.22904 0.40184 -0.09926 7 1PX -0.12662 0.12365 0.24501 0.15603 0.12078 8 1PY -0.01227 -0.05298 -0.23935 0.15696 0.40124 9 1PZ 0.00958 0.01166 -0.00930 0.01377 0.03387 10 4 H 1S 0.16692 0.21924 -0.23079 0.31506 0.24215 11 5 C 1S 0.15057 0.53495 0.44617 -0.18737 0.01845 12 1PX -0.04937 0.00663 0.12706 -0.19647 0.27961 13 1PY 0.06027 0.13152 0.00143 0.18651 -0.08686 14 1PZ 0.00235 0.00721 0.00757 -0.00802 0.02096 15 6 H 1S 0.05992 0.26100 0.25749 -0.16646 0.11524 16 7 H 1S 0.06319 0.26322 0.25643 -0.16825 0.12013 17 8 C 1S 0.49768 -0.35047 0.32760 0.22060 0.02759 18 1PX 0.04595 0.06816 -0.11796 -0.16481 -0.39899 19 1PY 0.18199 -0.05631 -0.04220 -0.25643 -0.18174 20 1PZ 0.00507 -0.00292 0.00406 0.01029 0.04437 21 9 H 1S 0.21550 -0.17844 0.19217 0.19202 0.19338 22 10 H 1S 0.21038 -0.18067 0.19540 0.18814 0.17298 6 7 8 9 10 O O O O O Eigenvalues -- -0.53970 -0.51005 -0.48083 -0.46464 -0.32613 1 1 C 1S -0.01281 -0.00268 -0.00524 0.01007 -0.01511 2 1PX 0.03439 0.00160 -0.02324 -0.55676 0.05892 3 1PY -0.02024 -0.01864 -0.37794 -0.05610 -0.04314 4 1PZ 0.34017 -0.05015 -0.01045 0.03996 0.62350 5 2 H 1S -0.00644 -0.01744 -0.25987 0.08492 -0.02053 6 3 C 1S -0.01121 -0.00789 -0.06611 0.05266 -0.00749 7 1PX -0.02501 -0.01596 -0.06567 0.56335 -0.06044 8 1PY -0.03746 0.02083 0.50681 0.04401 -0.05547 9 1PZ 0.20210 0.18380 0.02389 0.03842 0.65004 10 4 H 1S -0.02287 0.01975 0.31771 0.13795 -0.01867 11 5 C 1S 0.00020 -0.00147 -0.06139 -0.05310 -0.02368 12 1PX -0.02807 -0.02800 0.42129 -0.14647 0.05977 13 1PY -0.01133 -0.04441 -0.20857 0.32158 0.06102 14 1PZ 0.26375 0.67740 -0.01024 0.01408 -0.14617 15 6 H 1S -0.16071 -0.40981 0.16839 -0.10955 0.13739 16 7 H 1S 0.15320 0.42427 0.12733 -0.09645 -0.12448 17 8 C 1S -0.00032 0.00091 0.04157 -0.08056 -0.02719 18 1PX 0.05273 -0.01308 0.28010 0.04806 -0.08224 19 1PY -0.02081 0.01379 0.20667 0.38854 0.05991 20 1PZ 0.65130 -0.29549 0.01311 0.01607 -0.19844 21 9 H 1S 0.38009 -0.18341 -0.10108 -0.10842 -0.16888 22 10 H 1S -0.38382 0.17611 -0.13851 -0.12007 0.18162 11 12 13 14 15 O V V V V Eigenvalues -- -0.26809 -0.07355 0.01068 0.14709 0.16241 1 1 C 1S 0.05953 0.05544 0.02463 0.13890 -0.05230 2 1PX 0.08651 0.16551 -0.02755 0.62256 -0.21397 3 1PY 0.07125 -0.03873 0.02727 0.00054 -0.02960 4 1PZ -0.07414 -0.08358 -0.67780 -0.01611 -0.00931 5 2 H 1S 0.14695 -0.16721 -0.03873 0.10231 0.05363 6 3 C 1S -0.07133 0.08613 -0.01921 -0.13118 0.52513 7 1PX 0.16617 -0.17366 -0.03616 0.63170 0.17423 8 1PY -0.04171 -0.08149 -0.03200 0.09530 -0.35079 9 1PZ 0.09343 -0.10719 0.68419 0.02022 0.01748 10 4 H 1S -0.10349 -0.14973 0.02727 -0.13923 -0.16253 11 5 C 1S -0.19429 -0.19625 0.02954 0.00087 -0.27984 12 1PX 0.37600 0.39092 -0.04827 0.06462 0.43394 13 1PY 0.53849 0.47523 -0.04302 -0.21266 -0.46157 14 1PZ 0.04721 0.06886 -0.04102 -0.00682 0.01171 15 6 H 1S 0.06082 0.05420 0.07790 -0.08454 -0.02936 16 7 H 1S 0.04227 0.08942 -0.10145 -0.07755 -0.02955 17 8 C 1S 0.17957 -0.18415 -0.03267 -0.02220 -0.00338 18 1PX 0.44145 -0.45684 -0.06225 0.01465 -0.03026 19 1PY -0.43896 0.40582 0.04628 0.22241 -0.07754 20 1PZ -0.04113 0.06798 0.05779 0.00711 -0.00310 21 9 H 1S -0.03682 0.08830 0.13990 0.10555 -0.03332 22 10 H 1S -0.05709 0.04878 -0.11104 0.11531 -0.04650 16 17 18 19 20 V V V V V Eigenvalues -- 0.19988 0.20623 0.22112 0.22267 0.22717 1 1 C 1S 0.60749 -0.00580 -0.02260 0.17023 0.00450 2 1PX -0.12349 -0.09891 0.00785 -0.01872 -0.00210 3 1PY -0.10389 0.53057 0.02992 0.30623 -0.00108 4 1PZ 0.03308 0.03439 -0.10815 0.03358 0.03348 5 2 H 1S -0.40904 -0.45151 0.00258 -0.38281 -0.00554 6 3 C 1S -0.02030 0.23339 -0.00062 -0.22606 -0.00405 7 1PX 0.18913 -0.02127 -0.00534 0.03466 -0.00368 8 1PY 0.16162 0.29287 -0.01475 -0.45550 0.00034 9 1PZ 0.00574 0.03012 0.02331 -0.04093 -0.08231 10 4 H 1S -0.12287 -0.42547 0.01042 0.54026 0.00981 11 5 C 1S 0.05150 0.01107 0.00263 0.02443 0.06064 12 1PX -0.02308 -0.07363 0.00320 0.18070 0.00037 13 1PY -0.01542 -0.00957 -0.00612 -0.04710 -0.02392 14 1PZ -0.00689 -0.00015 0.06029 -0.01274 0.65921 15 6 H 1S -0.03885 0.03693 0.04620 -0.13020 0.45800 16 7 H 1S -0.02888 0.02408 -0.05714 -0.08768 -0.57902 17 8 C 1S -0.14767 0.08937 0.06328 -0.12050 -0.00667 18 1PX -0.32068 0.31179 0.02959 0.18426 -0.00135 19 1PY -0.44154 0.19500 0.00557 0.04824 -0.00250 20 1PZ 0.03229 -0.01829 0.65534 -0.00508 -0.06265 21 9 H 1S -0.14250 0.11798 -0.56288 0.17011 0.04974 22 10 H 1S -0.11096 0.12629 0.47500 0.18933 -0.04038 21 22 V V Eigenvalues -- 0.24151 0.24591 1 1 C 1S 0.09155 -0.00709 2 1PX -0.04714 0.14989 3 1PY -0.12980 0.27392 4 1PZ -0.00122 0.01257 5 2 H 1S 0.02414 -0.15121 6 3 C 1S -0.00428 -0.08386 7 1PX 0.08435 0.10223 8 1PY -0.04860 -0.16409 9 1PZ -0.00307 -0.01124 10 4 H 1S 0.02912 0.15145 11 5 C 1S -0.45108 -0.28900 12 1PX -0.31963 -0.17525 13 1PY -0.04508 -0.05361 14 1PZ 0.03885 0.02296 15 6 H 1S 0.48353 0.28594 16 7 H 1S 0.38335 0.22847 17 8 C 1S -0.33890 0.48252 18 1PX 0.12865 -0.20612 19 1PY -0.06936 0.10047 20 1PZ 0.02445 -0.03815 21 9 H 1S 0.22972 -0.32513 22 10 H 1S 0.28651 -0.40963 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13454 2 1PX -0.04593 0.97668 3 1PY 0.05685 -0.00307 1.03606 4 1PZ -0.00986 0.02058 -0.02088 1.03375 5 2 H 1S 0.61331 -0.20835 0.70974 0.01246 0.83199 6 3 C 1S 0.18670 0.41592 -0.02963 -0.00338 -0.00629 7 1PX -0.39227 -0.63531 0.00500 -0.07110 -0.01994 8 1PY -0.08454 -0.11793 0.05451 -0.05991 -0.01086 9 1PZ -0.01610 0.06370 -0.04652 0.92167 0.00741 10 4 H 1S -0.00546 0.01780 -0.00351 0.00340 -0.02867 11 5 C 1S -0.00189 0.00590 -0.00819 -0.00108 -0.02764 12 1PX 0.00832 -0.01796 0.03403 0.00882 0.08263 13 1PY 0.00232 -0.08808 0.06585 0.01203 0.17703 14 1PZ 0.00022 -0.01516 0.01013 -0.07436 0.01652 15 6 H 1S 0.01600 0.03295 -0.00211 0.09348 0.01445 16 7 H 1S 0.01443 0.00919 0.00947 -0.09788 0.01654 17 8 C 1S 0.32114 -0.11557 -0.42049 -0.06295 -0.02969 18 1PX 0.35186 0.17943 -0.39959 -0.16146 -0.06579 19 1PY 0.41952 -0.54732 -0.37752 0.14753 -0.01240 20 1PZ -0.02523 -0.02214 0.01905 0.23630 0.01531 21 9 H 1S -0.00546 -0.04452 0.00968 0.08072 0.03658 22 10 H 1S -0.00144 -0.03889 0.00421 -0.03714 0.01672 6 7 8 9 10 6 3 C 1S 1.17239 7 1PX 0.06239 0.96820 8 1PY 0.04219 -0.00430 1.02265 9 1PZ -0.00318 -0.01498 -0.02531 1.01922 10 4 H 1S 0.62463 0.13774 0.72379 0.01787 0.83807 11 5 C 1S 0.28520 0.14534 -0.36611 -0.07141 -0.04286 12 1PX -0.42498 -0.01770 0.47948 0.14557 0.08680 13 1PY 0.31842 0.61847 -0.26305 0.17725 -0.00618 14 1PZ -0.02389 0.02321 0.02146 0.17628 0.01331 15 6 H 1S -0.01950 0.03061 0.02353 -0.02033 0.01674 16 7 H 1S -0.02383 0.03376 0.02844 0.06870 0.03025 17 8 C 1S 0.00405 -0.00994 -0.01736 -0.00259 -0.01828 18 1PX 0.00323 -0.02860 -0.06785 -0.01775 -0.09739 19 1PY 0.00076 0.05349 0.07116 0.01583 0.13458 20 1PZ -0.00270 0.01747 0.01612 -0.10594 0.01374 21 9 H 1S 0.01605 -0.01175 0.01077 -0.13862 0.01480 22 10 H 1S 0.02258 -0.04615 -0.01194 0.13228 0.01156 11 12 13 14 15 11 5 C 1S 1.17650 12 1PX 0.00451 0.96175 13 1PY -0.13351 0.01971 1.01195 14 1PZ 0.00542 -0.03081 -0.02424 1.10590 15 6 H 1S 0.55564 0.46094 -0.02389 -0.66549 0.87140 16 7 H 1S 0.57983 0.31579 -0.13201 0.70638 -0.00130 17 8 C 1S -0.07946 0.14860 0.16709 0.02272 0.02369 18 1PX -0.17854 0.34986 0.41039 0.05676 0.05193 19 1PY 0.14734 -0.29254 -0.35959 -0.04865 -0.04290 20 1PZ 0.02300 -0.04706 -0.05618 -0.00071 -0.01781 21 9 H 1S 0.02757 -0.05447 -0.06253 0.00331 -0.02073 22 10 H 1S 0.02297 -0.04177 -0.04718 -0.01733 0.01041 16 17 18 19 20 16 7 H 1S 0.85607 17 8 C 1S 0.02756 1.13694 18 1PX 0.06570 0.00444 0.98475 19 1PY -0.05468 -0.13649 0.00171 1.05488 20 1PZ 0.00337 0.01030 0.04194 -0.02459 1.11025 21 9 H 1S 0.00863 0.56532 -0.29436 -0.22128 0.69331 22 10 H 1S -0.02038 0.53465 -0.46594 -0.13677 -0.65492 21 22 21 9 H 1S 0.83886 22 10 H 1S 0.00993 0.85717 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13454 2 1PX 0.00000 0.97668 3 1PY 0.00000 0.00000 1.03606 4 1PZ 0.00000 0.00000 0.00000 1.03375 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83199 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.17239 7 1PX 0.00000 0.96820 8 1PY 0.00000 0.00000 1.02265 9 1PZ 0.00000 0.00000 0.00000 1.01922 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.83807 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.17650 12 1PX 0.00000 0.96175 13 1PY 0.00000 0.00000 1.01195 14 1PZ 0.00000 0.00000 0.00000 1.10590 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.87140 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85607 17 8 C 1S 0.00000 1.13694 18 1PX 0.00000 0.00000 0.98475 19 1PY 0.00000 0.00000 0.00000 1.05488 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11025 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.83886 22 10 H 1S 0.00000 0.85717 Gross orbital populations: 1 1 1 C 1S 1.13454 2 1PX 0.97668 3 1PY 1.03606 4 1PZ 1.03375 5 2 H 1S 0.83199 6 3 C 1S 1.17239 7 1PX 0.96820 8 1PY 1.02265 9 1PZ 1.01922 10 4 H 1S 0.83807 11 5 C 1S 1.17650 12 1PX 0.96175 13 1PY 1.01195 14 1PZ 1.10590 15 6 H 1S 0.87140 16 7 H 1S 0.85607 17 8 C 1S 1.13694 18 1PX 0.98475 19 1PY 1.05488 20 1PZ 1.11025 21 9 H 1S 0.83886 22 10 H 1S 0.85717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.181031 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.831991 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.182464 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.838073 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256104 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871404 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.856073 0.000000 0.000000 0.000000 8 C 0.000000 4.286830 0.000000 0.000000 9 H 0.000000 0.000000 0.838861 0.000000 10 H 0.000000 0.000000 0.000000 0.857169 Mulliken charges: 1 1 C -0.181031 2 H 0.168009 3 C -0.182464 4 H 0.161927 5 C -0.256104 6 H 0.128596 7 H 0.143927 8 C -0.286830 9 H 0.161139 10 H 0.142831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013022 3 C -0.020538 5 C 0.016419 8 C 0.017141 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3136 Y= 2.0162 Z= 0.4504 Tot= 2.0896 N-N= 6.925950279453D+01 E-N=-1.119729067481D+02 KE=-1.281613565589D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.009014 -0.994222 2 O -0.908358 -0.903560 3 O -0.819350 -0.806124 4 O -0.645798 -0.642905 5 O -0.581572 -0.541093 6 O -0.539701 -0.522793 7 O -0.510053 -0.508753 8 O -0.480827 -0.442340 9 O -0.464640 -0.407631 10 O -0.326133 -0.328349 11 O -0.268088 -0.310299 12 V -0.073554 -0.312807 13 V 0.010679 -0.249641 14 V 0.147085 -0.155136 15 V 0.162408 -0.183174 16 V 0.199885 -0.179661 17 V 0.206234 -0.177989 18 V 0.221122 -0.193051 19 V 0.222669 -0.189813 20 V 0.227170 -0.193018 21 V 0.241513 -0.205663 22 V 0.245908 -0.187187 Total kinetic energy from orbitals=-1.281613565589D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.125578610 0.094194018 -0.019788965 2 1 -0.019779337 -0.009719913 -0.008931656 3 6 -0.009128335 -0.104157933 0.036025134 4 1 0.022608856 0.008094645 -0.016803758 5 6 -0.092499399 0.108621062 -0.007939701 6 1 0.002289672 -0.019927146 -0.007785909 7 1 0.002130300 -0.028734571 0.014626702 8 6 -0.068865991 0.000343921 0.006556882 9 1 0.029160104 -0.023086728 0.016328387 10 1 0.008505521 -0.025627355 -0.012287115 ------------------------------------------------------------------- Cartesian Forces: Max 0.125578610 RMS 0.047584696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104710182 RMS 0.031417456 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00282 0.01951 0.02681 Eigenvalues --- 0.05087 0.06779 0.15821 0.15876 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21990 0.21994 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.53930 RFO step: Lambda=-1.08162167D-01 EMin= 2.36824060D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.10481960 RMS(Int)= 0.00814757 Iteration 2 RMS(Cart)= 0.00702009 RMS(Int)= 0.00406168 Iteration 3 RMS(Cart)= 0.00004113 RMS(Int)= 0.00406154 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00406154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00509 0.00000 0.00617 0.00617 2.02817 R2 2.91018 -0.08446 0.00000 -0.12508 -0.12508 2.78510 R3 2.56096 0.04845 0.00000 0.04359 0.04359 2.60455 R4 2.02201 -0.00094 0.00000 -0.00114 -0.00114 2.02086 R5 2.91018 -0.10471 0.00000 -0.15507 -0.15507 2.75511 R6 2.02201 0.00374 0.00000 0.00454 0.00454 2.02654 R7 2.02201 0.00104 0.00000 0.00126 0.00126 2.02326 R8 2.02201 0.01124 0.00000 0.01363 0.01363 2.03564 R9 2.02201 0.01459 0.00000 0.01769 0.01769 2.03969 A1 1.76671 0.01967 0.00000 0.04231 0.04230 1.80901 A2 2.39663 -0.01371 0.00000 -0.03042 -0.03050 2.36613 A3 2.10661 -0.00543 0.00000 -0.00917 -0.00919 2.09742 A4 1.73472 0.03319 0.00000 0.06994 0.06993 1.80464 A5 2.17067 -0.01483 0.00000 -0.02576 -0.02579 2.14488 A6 2.36821 -0.01800 0.00000 -0.04165 -0.04173 2.32648 A7 1.91063 0.02324 0.00000 0.06697 0.06177 1.97240 A8 1.91063 0.03026 0.00000 0.08222 0.07707 1.98770 A9 1.91063 0.00642 0.00000 0.04692 0.03882 1.94946 A10 1.91063 0.04743 0.00000 0.11791 0.10931 2.01994 A11 1.91063 0.03766 0.00000 0.09669 0.08798 1.99862 A12 1.91063 -0.00331 0.00000 0.02258 0.00967 1.92030 D1 -0.00889 -0.00014 0.00000 -0.00247 -0.00255 -0.01143 D2 3.00467 0.00137 0.00000 0.01195 0.01249 3.01716 D3 -3.00501 -0.00189 0.00000 -0.01471 -0.01524 -3.02025 D4 0.00855 -0.00038 0.00000 -0.00029 -0.00021 0.00834 D5 -0.91898 -0.03378 0.00000 -0.12083 -0.12500 -1.04399 D6 1.17541 0.01427 0.00000 0.03825 0.04275 1.21816 D7 2.01131 -0.02720 0.00000 -0.09402 -0.09852 1.91279 D8 -2.17748 0.02085 0.00000 0.06505 0.06923 -2.10825 D9 2.17748 -0.01850 0.00000 -0.06286 -0.06549 2.11199 D10 -2.01131 0.02213 0.00000 0.08596 0.08904 -1.92227 D11 -1.14543 -0.01196 0.00000 -0.03238 -0.03546 -1.18089 D12 0.94896 0.02867 0.00000 0.11644 0.11907 1.06803 Item Value Threshold Converged? Maximum Force 0.104710 0.000450 NO RMS Force 0.031417 0.000300 NO Maximum Displacement 0.251048 0.001800 NO RMS Displacement 0.106046 0.001200 NO Predicted change in Energy=-5.256991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884176 1.190727 -0.030415 2 1 0 -1.625371 1.961796 0.058904 3 6 0 0.353504 1.931442 -0.333095 4 1 0 0.032158 2.951100 -0.358409 5 6 0 1.663589 1.294283 -0.390547 6 1 0 2.142933 1.406572 -1.343261 7 1 0 2.314289 1.567577 0.414576 8 6 0 -0.836705 -0.163046 0.223883 9 1 0 -1.027976 -0.454480 1.243133 10 1 0 -1.426108 -0.766177 -0.449804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073263 0.000000 3 C 1.473813 2.017555 0.000000 4 H 2.011507 1.974911 1.069395 0.000000 5 C 2.575175 3.385977 1.457943 2.325434 0.000000 6 H 3.306591 4.058874 2.120845 2.794794 1.072401 7 H 3.251187 3.975278 2.129810 2.778447 1.070665 8 C 1.378268 2.272480 2.472590 3.285102 2.958514 9 H 2.085500 2.756387 3.175784 3.909833 3.601611 10 H 2.073416 2.782145 3.233850 3.994126 3.714194 6 7 8 9 10 6 H 0.000000 7 H 1.773493 0.000000 8 C 3.714551 3.600026 0.000000 9 H 4.495288 3.993239 1.077213 0.000000 10 H 4.272840 4.492675 1.079360 1.766833 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774708 0.580871 -0.020705 2 1 0 -1.048908 1.611100 0.103144 3 6 0 0.698806 0.610259 -0.016612 4 1 0 0.925625 1.649185 0.096493 5 6 0 1.514798 -0.597917 -0.008627 6 1 0 2.173245 -0.664648 -0.852451 7 1 0 2.034111 -0.764260 0.912768 8 6 0 -1.443599 -0.624127 -0.007060 9 1 0 -1.957899 -0.863249 0.908748 10 1 0 -2.097965 -0.782649 -0.850679 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7935135 5.7449887 4.5923527 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9677643317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.004796 -0.000056 0.013537 Ang= -1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.259317130000 A.U. after 27 cycles NFock= 26 Conv=0.35D-08 -V/T= 1.0201 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.088697257 0.043298089 0.002713313 2 1 -0.022635573 -0.012680674 -0.014396320 3 6 -0.011110717 -0.073321999 0.037422495 4 1 0.017242924 0.010160952 -0.022967369 5 6 -0.043012108 0.089669842 -0.013514021 6 1 0.003679181 -0.010506631 -0.004948868 7 1 -0.000760573 -0.031485316 0.012435437 8 6 -0.070481556 0.007103190 0.003854828 9 1 0.033375543 -0.012213210 0.004212364 10 1 0.005005622 -0.010024245 -0.004811859 ------------------------------------------------------------------- Cartesian Forces: Max 0.089669842 RMS 0.034779586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056626396 RMS 0.019467675 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.21D-02 DEPred=-5.26D-02 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 5.0454D-01 1.1356D+00 Trust test= 9.92D-01 RLast= 3.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00237 0.00271 0.01890 0.02412 Eigenvalues --- 0.03700 0.05788 0.13386 0.15891 0.15968 Eigenvalues --- 0.16000 0.16000 0.16797 0.21887 0.22203 Eigenvalues --- 0.28252 0.34301 0.37141 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39824 0.58222 RFO step: Lambda=-4.52989169D-02 EMin= 2.18554011D-03 Quartic linear search produced a step of 1.22233. Iteration 1 RMS(Cart)= 0.10502115 RMS(Int)= 0.08798539 Iteration 2 RMS(Cart)= 0.07459313 RMS(Int)= 0.02722896 Iteration 3 RMS(Cart)= 0.01667441 RMS(Int)= 0.02109356 Iteration 4 RMS(Cart)= 0.00064371 RMS(Int)= 0.02108155 Iteration 5 RMS(Cart)= 0.00002784 RMS(Int)= 0.02108153 Iteration 6 RMS(Cart)= 0.00000146 RMS(Int)= 0.02108153 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.02108153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02817 0.00532 0.00754 0.01426 0.02180 2.04997 R2 2.78510 -0.03803 -0.15288 0.00514 -0.14775 2.63736 R3 2.60455 0.01436 0.05328 -0.01989 0.03339 2.63794 R4 2.02086 0.00505 -0.00140 0.02535 0.02396 2.04482 R5 2.75511 -0.05663 -0.18954 -0.04915 -0.23870 2.51642 R6 2.02654 0.00494 0.00555 0.01524 0.02079 2.04733 R7 2.02326 0.00085 0.00154 0.00183 0.00336 2.02663 R8 2.03564 0.00136 0.01666 -0.01672 -0.00006 2.03558 R9 2.03969 0.00587 0.02162 -0.00268 0.01894 2.05864 A1 1.80901 0.01566 0.05171 0.06559 0.11700 1.92602 A2 2.36613 -0.02189 -0.03728 -0.12934 -0.16769 2.19843 A3 2.09742 0.00679 -0.01123 0.06961 0.05782 2.15524 A4 1.80464 0.02133 0.08548 0.05451 0.13899 1.94363 A5 2.14488 0.00118 -0.03152 0.06190 0.02924 2.17412 A6 2.32648 -0.02203 -0.05101 -0.10930 -0.16171 2.16477 A7 1.97240 0.01362 0.07551 0.05597 0.07907 2.05147 A8 1.98770 0.02714 0.09420 0.14945 0.19205 2.17975 A9 1.94946 0.00008 0.04745 0.02992 0.02042 1.96987 A10 2.01994 0.02863 0.13362 0.07737 0.17224 2.19218 A11 1.99862 0.01349 0.10754 -0.01807 0.04980 2.04842 A12 1.92030 -0.00225 0.01182 0.04630 0.01395 1.93425 D1 -0.01143 -0.00054 -0.00311 -0.01187 -0.01572 -0.02715 D2 3.01716 0.00167 0.01526 0.03511 0.05946 3.07662 D3 -3.02025 -0.00207 -0.01863 -0.03577 -0.06350 -3.08375 D4 0.00834 0.00015 -0.00026 0.01121 0.01169 0.02003 D5 -1.04399 -0.03412 -0.15280 -0.28439 -0.44223 -1.48622 D6 1.21816 0.00444 0.05225 -0.15697 -0.09252 1.12563 D7 1.91279 -0.02710 -0.12043 -0.22328 -0.35591 1.55688 D8 -2.10825 0.01146 0.08462 -0.09587 -0.00620 -2.11446 D9 2.11199 -0.01173 -0.08005 0.11157 0.02598 2.13797 D10 -1.92227 0.02527 0.10884 0.33978 0.46287 -1.45940 D11 -1.18089 -0.00482 -0.04334 0.19236 0.13477 -1.04612 D12 1.06803 0.03218 0.14554 0.42058 0.57166 1.63969 Item Value Threshold Converged? Maximum Force 0.056626 0.000450 NO RMS Force 0.019468 0.000300 NO Maximum Displacement 0.593845 0.001800 NO RMS Displacement 0.179205 0.001200 NO Predicted change in Energy=-8.256689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836264 1.252142 -0.051511 2 1 0 -1.684000 1.928351 -0.021916 3 6 0 0.335198 1.954603 -0.337875 4 1 0 0.135936 3.006819 -0.492861 5 6 0 1.551469 1.413522 -0.371858 6 1 0 2.115622 1.506608 -1.292089 7 1 0 2.175788 1.253328 0.485289 8 6 0 -0.862125 -0.108876 0.257688 9 1 0 -0.768628 -0.529560 1.244907 10 1 0 -1.456859 -0.757141 -0.384808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084800 0.000000 3 C 1.395628 2.043937 0.000000 4 H 2.053984 2.167268 1.082074 0.000000 5 C 2.414525 3.294809 1.331630 2.134706 0.000000 6 H 3.212073 4.028441 2.069090 2.609321 1.083402 7 H 3.059512 3.951060 2.134750 2.862255 1.072445 8 C 1.395938 2.214486 2.458907 3.356636 2.922235 9 H 2.204481 2.912743 3.145584 4.042777 3.431085 10 H 2.129188 2.719402 3.250727 4.088528 3.709714 6 7 8 9 10 6 H 0.000000 7 H 1.796342 0.000000 8 C 3.725396 3.337113 0.000000 9 H 4.347554 3.524953 1.077180 0.000000 10 H 4.325545 4.242073 1.089384 1.783655 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674553 0.601443 0.013538 2 1 0 -1.021308 1.622332 0.133278 3 6 0 0.720372 0.558296 0.023475 4 1 0 1.144680 1.548981 0.120379 5 6 0 1.442120 -0.559390 -0.032184 6 1 0 2.154479 -0.655847 -0.842740 7 1 0 1.684721 -1.175615 0.811350 8 6 0 -1.480034 -0.537696 -0.033462 9 1 0 -1.839119 -1.087483 0.820417 10 1 0 -2.170886 -0.628286 -0.870883 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9435812 6.0248851 4.8225862 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7894021702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999048 -0.037402 0.001529 0.022390 Ang= -5.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.181063652619 A.U. after 17 cycles NFock= 16 Conv=0.93D-08 -V/T= 1.0139 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005685674 -0.037180601 0.041880915 2 1 -0.016786818 -0.012984960 -0.023252365 3 6 -0.014017295 0.019230014 0.025771489 4 1 0.003501339 0.006806092 -0.028739890 5 6 0.054000505 0.021710666 -0.011256159 6 1 0.009319690 0.008461216 0.001063737 7 1 -0.007999788 -0.032285427 0.001736157 8 6 -0.048273707 0.025737025 -0.003751678 9 1 0.033134783 -0.002328358 -0.009370025 10 1 -0.007193035 0.002834333 0.005917820 ------------------------------------------------------------------- Cartesian Forces: Max 0.054000505 RMS 0.022620507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051993054 RMS 0.017980491 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.83D-02 DEPred=-8.26D-02 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 8.4853D-01 3.2141D+00 Trust test= 9.48D-01 RLast= 1.07D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00238 0.00244 0.01218 0.01625 Eigenvalues --- 0.02052 0.04038 0.12477 0.15990 0.15999 Eigenvalues --- 0.16000 0.16029 0.16694 0.21988 0.22865 Eigenvalues --- 0.28363 0.36639 0.37216 0.37230 0.37230 Eigenvalues --- 0.37230 0.37308 0.48938 0.79493 RFO step: Lambda=-4.46507714D-02 EMin= 2.36340428D-03 Quartic linear search produced a step of 0.36971. Iteration 1 RMS(Cart)= 0.08746049 RMS(Int)= 0.08515659 Iteration 2 RMS(Cart)= 0.06565710 RMS(Int)= 0.02424133 Iteration 3 RMS(Cart)= 0.01879012 RMS(Int)= 0.01382265 Iteration 4 RMS(Cart)= 0.00066297 RMS(Int)= 0.01380308 Iteration 5 RMS(Cart)= 0.00000943 RMS(Int)= 0.01380308 Iteration 6 RMS(Cart)= 0.00000025 RMS(Int)= 0.01380308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04997 0.00439 0.00806 0.00621 0.01427 2.06424 R2 2.63736 0.05199 -0.05462 0.10858 0.05396 2.69131 R3 2.63794 -0.02677 0.01235 -0.02188 -0.00953 2.62841 R4 2.04482 0.01009 0.00886 0.01248 0.02134 2.06616 R5 2.51642 0.05160 -0.08825 0.12023 0.03198 2.54840 R6 2.04733 0.00468 0.00769 0.00597 0.01366 2.06099 R7 2.02663 0.00155 0.00124 0.00317 0.00441 2.03104 R8 2.03558 -0.00480 -0.00002 -0.00013 -0.00015 2.03542 R9 2.05864 -0.00125 0.00700 0.00363 0.01063 2.06927 A1 1.92602 0.00964 0.04326 0.03266 0.07494 2.00096 A2 2.19843 -0.01712 -0.06200 -0.02638 -0.08945 2.10898 A3 2.15524 0.00787 0.02138 -0.00247 0.01789 2.17313 A4 1.94363 0.00390 0.05139 0.01953 0.06960 2.01324 A5 2.17412 0.00929 0.01081 0.00074 0.01033 2.18445 A6 2.16477 -0.01305 -0.05979 -0.01890 -0.07979 2.08498 A7 2.05147 0.00298 0.02923 0.03943 0.03305 2.08452 A8 2.17975 0.00843 0.07100 0.02800 0.06341 2.24316 A9 1.96987 -0.00400 0.00755 0.01131 -0.01684 1.95303 A10 2.19218 0.00720 0.06368 0.04459 0.08071 2.27290 A11 2.04842 -0.00044 0.01841 0.04492 0.03569 2.08410 A12 1.93425 0.00143 0.00516 0.00239 -0.02042 1.91383 D1 -0.02715 0.00016 -0.00581 0.00681 0.00101 -0.02614 D2 3.07662 0.00395 0.02198 0.04549 0.07363 -3.13293 D3 -3.08375 -0.00360 -0.02348 -0.03831 -0.06794 3.13150 D4 0.02003 0.00019 0.00432 0.00038 0.00468 0.02471 D5 -1.48622 -0.03087 -0.16350 -0.27167 -0.43409 -1.92031 D6 1.12563 -0.01204 -0.03421 -0.06200 -0.09146 1.03417 D7 1.55688 -0.02493 -0.13158 -0.21625 -0.35258 1.20430 D8 -2.11446 -0.00610 -0.00229 -0.00658 -0.00995 -2.12441 D9 2.13797 0.00719 0.00960 0.06667 0.07818 2.21615 D10 -1.45940 0.02555 0.17113 0.27667 0.45184 -1.00756 D11 -1.04612 0.01189 0.04983 0.11102 0.15680 -0.88932 D12 1.63969 0.03025 0.21135 0.32102 0.53047 2.17016 Item Value Threshold Converged? Maximum Force 0.051993 0.000450 NO RMS Force 0.017980 0.000300 NO Maximum Displacement 0.510646 0.001800 NO RMS Displacement 0.150012 0.001200 NO Predicted change in Energy=-5.441589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870842 1.283612 -0.039853 2 1 0 -1.786970 1.876292 -0.091486 3 6 0 0.320996 2.005653 -0.333917 4 1 0 0.178068 3.056345 -0.600503 5 6 0 1.563938 1.482558 -0.341726 6 1 0 2.194765 1.612905 -1.221805 7 1 0 2.085036 0.983106 0.454613 8 6 0 -0.911117 -0.062270 0.308812 9 1 0 -0.570102 -0.560241 1.200932 10 1 0 -1.497635 -0.758164 -0.300102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092349 0.000000 3 C 1.424181 2.125800 0.000000 4 H 2.134741 2.347977 1.093367 0.000000 5 C 2.461475 3.383228 1.348553 2.112915 0.000000 6 H 3.302028 4.147433 2.110357 2.556677 1.090629 7 H 3.011979 4.011039 2.186143 3.008009 1.074779 8 C 1.390895 2.164574 2.491487 3.426213 2.989246 9 H 2.242719 3.014599 3.119877 4.109090 3.332709 10 H 2.151615 2.658495 3.308661 4.177164 3.794179 6 7 8 9 10 6 H 0.000000 7 H 1.794175 0.000000 8 C 3.846492 3.176634 0.000000 9 H 4.270446 3.160486 1.077100 0.000000 10 H 4.483895 4.054275 1.095010 1.775554 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692718 0.609681 0.033074 2 1 0 -1.124680 1.611174 0.093454 3 6 0 0.730971 0.575091 0.047457 4 1 0 1.222518 1.550760 0.091060 5 6 0 1.481398 -0.542943 -0.026385 6 1 0 2.263287 -0.614607 -0.783343 7 1 0 1.472481 -1.399256 0.623077 8 6 0 -1.507718 -0.515570 -0.031536 9 1 0 -1.685203 -1.288691 0.697111 10 1 0 -2.220002 -0.616934 -0.857020 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7779596 5.8731687 4.6644108 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.3666927389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.018942 0.001656 -0.001005 Ang= -2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128853565484 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004038663 -0.040740827 0.036403401 2 1 -0.004174371 -0.009105181 -0.021036781 3 6 0.012693315 0.007659489 0.019338010 4 1 -0.002041462 -0.003049741 -0.018781491 5 6 0.014148314 0.009924872 -0.008361818 6 1 0.005670966 0.013329698 0.008702400 7 1 -0.011769558 -0.017901056 -0.004303254 8 6 -0.023194822 0.026838630 -0.010793018 9 1 0.024292390 0.004574959 -0.012378948 10 1 -0.011586109 0.008469157 0.011211499 ------------------------------------------------------------------- Cartesian Forces: Max 0.040740827 RMS 0.016438349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041286550 RMS 0.012147018 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.22D-02 DEPred=-5.44D-02 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 9.44D-01 DXNew= 1.4270D+00 2.8324D+00 Trust test= 9.59D-01 RLast= 9.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00303 0.00556 0.01554 Eigenvalues --- 0.01640 0.04609 0.13523 0.15951 0.16000 Eigenvalues --- 0.16009 0.16446 0.17467 0.21984 0.22975 Eigenvalues --- 0.28626 0.36599 0.37218 0.37229 0.37230 Eigenvalues --- 0.37230 0.37638 0.47902 0.57021 RFO step: Lambda=-4.73357764D-02 EMin= 2.36480332D-03 Quartic linear search produced a step of 1.32202. Iteration 1 RMS(Cart)= 0.12221426 RMS(Int)= 0.19875966 Iteration 2 RMS(Cart)= 0.09573380 RMS(Int)= 0.11570301 Iteration 3 RMS(Cart)= 0.06768994 RMS(Int)= 0.04605185 Iteration 4 RMS(Cart)= 0.03544383 RMS(Int)= 0.01605355 Iteration 5 RMS(Cart)= 0.00244069 RMS(Int)= 0.01590738 Iteration 6 RMS(Cart)= 0.00002315 RMS(Int)= 0.01590736 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.01590736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06424 -0.00044 0.01886 -0.00730 0.01156 2.07580 R2 2.69131 0.02141 0.07133 -0.05884 0.01249 2.70381 R3 2.62841 -0.04129 -0.01260 -0.06685 -0.07945 2.54896 R4 2.06616 0.00192 0.02821 -0.01114 0.01707 2.08323 R5 2.54840 0.00537 0.04228 -0.15105 -0.10877 2.43963 R6 2.06099 -0.00215 0.01805 -0.01542 0.00263 2.06362 R7 2.03104 -0.00058 0.00583 -0.00460 0.00124 2.03228 R8 2.03542 -0.00468 -0.00020 -0.00435 -0.00455 2.03087 R9 2.06927 -0.00541 0.01406 -0.01223 0.00183 2.07110 A1 2.00096 0.00209 0.09907 -0.00323 0.09307 2.09403 A2 2.10898 -0.00619 -0.11826 0.00432 -0.11588 1.99310 A3 2.17313 0.00413 0.02365 -0.00111 0.02024 2.19337 A4 2.01324 -0.00192 0.09202 -0.00405 0.08588 2.09911 A5 2.18445 0.00461 0.01366 -0.00836 0.00366 2.18811 A6 2.08498 -0.00272 -0.10548 0.01327 -0.09353 1.99146 A7 2.08452 0.00475 0.04369 0.03423 0.04455 2.12906 A8 2.24316 -0.00690 0.08382 -0.07782 -0.02732 2.21584 A9 1.95303 0.00225 -0.02226 0.02969 -0.02634 1.92669 A10 2.27290 -0.00726 0.10670 -0.06564 0.00207 2.27497 A11 2.08410 0.00098 0.04718 0.02420 0.03226 2.11636 A12 1.91383 0.00673 -0.02700 0.03187 -0.03472 1.87911 D1 -0.02614 0.00060 0.00134 0.01563 0.01830 -0.00785 D2 -3.13293 0.00185 0.09735 -0.01398 0.09158 -3.04135 D3 3.13150 -0.00156 -0.08982 0.01686 -0.08117 3.05033 D4 0.02471 -0.00031 0.00619 -0.01275 -0.00789 0.01682 D5 -1.92031 -0.02124 -0.57388 -0.17261 -0.73879 -2.65910 D6 1.03417 -0.01710 -0.12091 -0.24011 -0.35852 0.67565 D7 1.20430 -0.01887 -0.46612 -0.17398 -0.64260 0.56170 D8 -2.12441 -0.01473 -0.01315 -0.24148 -0.26233 -2.38674 D9 2.21615 0.01443 0.10335 0.34322 0.45246 2.66860 D10 -1.00756 0.01628 0.59735 0.11475 0.71364 -0.29391 D11 -0.88932 0.01571 0.20729 0.31282 0.51858 -0.37075 D12 2.17016 0.01755 0.70129 0.08435 0.77976 2.94992 Item Value Threshold Converged? Maximum Force 0.041287 0.000450 NO RMS Force 0.012147 0.000300 NO Maximum Displacement 0.645444 0.001800 NO RMS Displacement 0.293653 0.001200 NO Predicted change in Energy=-6.687137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871726 1.288561 -0.039660 2 1 0 -1.851692 1.751651 -0.218090 3 6 0 0.325817 2.006380 -0.352384 4 1 0 0.269960 3.021216 -0.779320 5 6 0 1.523037 1.528117 -0.284577 6 1 0 2.334749 1.910312 -0.907122 7 1 0 1.836554 0.641552 0.237216 8 6 0 -0.933768 0.011588 0.390338 9 1 0 -0.249211 -0.552181 0.997383 10 1 0 -1.677584 -0.687399 -0.008817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098464 0.000000 3 C 1.430793 2.196468 0.000000 4 H 2.202870 2.535386 1.102400 0.000000 5 C 2.419145 3.382778 1.290996 2.011049 0.000000 6 H 3.379429 4.245731 2.086329 2.348147 1.092022 7 H 2.798225 3.878503 2.119602 3.024956 1.075434 8 C 1.348854 2.059268 2.473335 3.446000 2.965006 9 H 2.202570 3.058262 2.949366 4.024348 3.018596 10 H 2.134193 2.454195 3.374626 4.259158 3.902375 6 7 8 9 10 6 H 0.000000 7 H 1.779736 0.000000 8 C 3.996468 2.845169 0.000000 9 H 4.045720 2.520568 1.074690 0.000000 10 H 4.863524 3.765078 1.095979 1.752419 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686821 0.597071 0.044745 2 1 0 -1.206661 1.563746 0.000832 3 6 0 0.743316 0.553762 0.045420 4 1 0 1.327562 1.487225 -0.005461 5 6 0 1.458468 -0.519550 -0.011408 6 1 0 2.466264 -0.521571 -0.431948 7 1 0 1.131354 -1.525502 0.182541 8 6 0 -1.506146 -0.473627 0.003268 9 1 0 -1.378785 -1.463077 0.402926 10 1 0 -2.392639 -0.486750 -0.641037 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6902333 6.0000500 4.7243252 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0087993780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.017801 -0.000877 0.003256 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.753504905990E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026039968 -0.022242294 0.015875113 2 1 0.004230382 0.004296566 -0.012466903 3 6 -0.038735846 0.043667300 -0.000753786 4 1 -0.013888598 -0.000158858 -0.003062735 5 6 0.072162593 -0.032997904 -0.007469028 6 1 0.002968873 0.005968130 0.010112744 7 1 -0.001401079 -0.005302990 0.001232292 8 6 -0.000541146 -0.007967179 -0.012507962 9 1 0.010197320 0.005227529 -0.005688252 10 1 -0.008952531 0.009509700 0.014728518 ------------------------------------------------------------------- Cartesian Forces: Max 0.072162593 RMS 0.020435716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.080556354 RMS 0.016384254 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.35D-02 DEPred=-6.69D-02 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 1.68D+00 DXNew= 2.4000D+00 5.0428D+00 Trust test= 8.00D-01 RLast= 1.68D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00257 0.00520 0.00561 0.01360 Eigenvalues --- 0.01704 0.03900 0.14350 0.15976 0.15991 Eigenvalues --- 0.16147 0.16615 0.17670 0.21993 0.23008 Eigenvalues --- 0.29687 0.36735 0.37206 0.37228 0.37230 Eigenvalues --- 0.37278 0.37674 0.45817 0.60437 RFO step: Lambda=-3.28691165D-02 EMin= 2.36878423D-03 Quartic linear search produced a step of 0.22892. Iteration 1 RMS(Cart)= 0.12751966 RMS(Int)= 0.04149600 Iteration 2 RMS(Cart)= 0.04295875 RMS(Int)= 0.00302627 Iteration 3 RMS(Cart)= 0.00270068 RMS(Int)= 0.00171536 Iteration 4 RMS(Cart)= 0.00001175 RMS(Int)= 0.00171533 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07580 0.00006 0.00265 -0.00100 0.00164 2.07744 R2 2.70381 0.02326 0.00286 0.03723 0.04009 2.74390 R3 2.54896 -0.00755 -0.01819 -0.02647 -0.04466 2.50431 R4 2.08323 0.00174 0.00391 0.00014 0.00405 2.08729 R5 2.43963 0.08056 -0.02490 0.19635 0.17145 2.61108 R6 2.06362 -0.00147 0.00060 -0.00777 -0.00717 2.05646 R7 2.03228 0.00456 0.00028 0.01091 0.01120 2.04347 R8 2.03087 0.00054 -0.00104 0.00539 0.00435 2.03522 R9 2.07110 -0.00535 0.00042 -0.01182 -0.01140 2.05970 A1 2.09403 -0.00992 0.02131 -0.04085 -0.01998 2.07404 A2 1.99310 0.00861 -0.02653 0.04994 0.02305 2.01614 A3 2.19337 0.00144 0.00463 -0.00574 -0.00150 2.19187 A4 2.09911 -0.01529 0.01966 -0.05631 -0.03724 2.06188 A5 2.18811 0.00310 0.00084 -0.00475 -0.00445 2.18366 A6 1.99146 0.01240 -0.02141 0.06702 0.04512 2.03658 A7 2.12906 0.00507 0.01020 0.04463 0.05267 2.18173 A8 2.21584 -0.00455 -0.00625 -0.04060 -0.04901 2.16683 A9 1.92669 0.00058 -0.00603 -0.00321 -0.01144 1.91526 A10 2.27497 -0.01224 0.00047 -0.06678 -0.07105 2.20392 A11 2.11636 0.00528 0.00738 0.05179 0.05443 2.17079 A12 1.87911 0.00808 -0.00795 0.01375 0.00091 1.88002 D1 -0.00785 0.00055 0.00419 0.00938 0.01338 0.00553 D2 -3.04135 -0.00263 0.02096 -0.06581 -0.04319 -3.08454 D3 3.05033 0.00294 -0.01858 0.06364 0.04340 3.09373 D4 0.01682 -0.00024 -0.00181 -0.01155 -0.01317 0.00365 D5 -2.65910 -0.00599 -0.16912 -0.15894 -0.32681 -2.98591 D6 0.67565 -0.01545 -0.08207 -0.15243 -0.23422 0.44143 D7 0.56170 -0.00750 -0.14710 -0.20680 -0.35419 0.20751 D8 -2.38674 -0.01695 -0.06005 -0.20029 -0.26160 -2.64833 D9 2.66860 0.01107 0.10358 0.06691 0.17162 2.84022 D10 -0.29391 0.00252 0.16337 0.06041 0.22454 -0.06937 D11 -0.37075 0.00955 0.11871 0.00227 0.12022 -0.25053 D12 2.94992 0.00099 0.17850 -0.00423 0.17314 3.12306 Item Value Threshold Converged? Maximum Force 0.080556 0.000450 NO RMS Force 0.016384 0.000300 NO Maximum Displacement 0.452533 0.001800 NO RMS Displacement 0.154186 0.001200 NO Predicted change in Energy=-2.333595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911223 1.270779 -0.070838 2 1 0 -1.886675 1.737376 -0.269118 3 6 0 0.296729 2.010555 -0.390073 4 1 0 0.189599 3.023157 -0.818067 5 6 0 1.583974 1.526868 -0.255133 6 1 0 2.464791 1.955507 -0.729130 7 1 0 1.828480 0.560269 0.163483 8 6 0 -0.955676 0.031938 0.397684 9 1 0 -0.122730 -0.536709 0.775506 10 1 0 -1.781133 -0.659944 0.230654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099334 0.000000 3 C 1.452009 2.203749 0.000000 4 H 2.200225 2.503096 1.104544 0.000000 5 C 2.515066 3.477056 1.381724 2.121334 0.000000 6 H 3.507089 4.381148 2.195105 2.514814 1.088230 7 H 2.840018 3.921110 2.180829 3.116920 1.081358 8 C 1.325222 2.054240 2.470628 3.425944 3.018412 9 H 2.145933 3.061732 2.832503 3.912757 2.869391 10 H 2.139003 2.451133 3.440113 4.306836 4.042534 6 7 8 9 10 6 H 0.000000 7 H 1.774356 0.000000 8 C 4.082821 2.843503 0.000000 9 H 3.894912 2.320594 1.076990 0.000000 10 H 5.078351 3.810871 1.089945 1.749957 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742992 0.579299 0.026182 2 1 0 -1.291863 1.530841 -0.016761 3 6 0 0.708734 0.607419 0.020854 4 1 0 1.210518 1.590513 -0.021073 5 6 0 1.525208 -0.507173 0.006162 6 1 0 2.579750 -0.505007 -0.262503 7 1 0 1.163950 -1.525029 0.059063 8 6 0 -1.493158 -0.513151 0.021720 9 1 0 -1.152796 -1.520560 0.192570 10 1 0 -2.496312 -0.569128 -0.400805 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1022739 5.8451574 4.5519430 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4848080793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.001281 -0.001333 -0.018471 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.595855146068E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008758728 0.009222971 0.000537522 2 1 0.004574491 0.006063476 -0.007007690 3 6 0.057998717 -0.004188996 0.006892023 4 1 -0.004018636 -0.006954801 0.001900011 5 6 -0.043138013 0.006191331 -0.017064621 6 1 -0.007093902 0.006476777 0.008083043 7 1 -0.004010320 0.002215152 0.002702680 8 6 0.004567547 -0.030478679 -0.008562289 9 1 0.005301335 0.002428548 0.000842328 10 1 -0.005422490 0.009024220 0.011676993 ------------------------------------------------------------------- Cartesian Forces: Max 0.057998717 RMS 0.015755684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.056356517 RMS 0.011588983 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.58D-02 DEPred=-2.33D-02 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 7.31D-01 DXNew= 4.0363D+00 2.1943D+00 Trust test= 6.76D-01 RLast= 7.31D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00249 0.00524 0.00591 0.01449 Eigenvalues --- 0.01757 0.03902 0.12909 0.15961 0.16002 Eigenvalues --- 0.16132 0.16646 0.16959 0.21983 0.23095 Eigenvalues --- 0.30299 0.36546 0.37148 0.37222 0.37230 Eigenvalues --- 0.37239 0.37673 0.55171 0.78650 RFO step: Lambda=-1.55902052D-02 EMin= 2.36889551D-03 Quartic linear search produced a step of -0.05720. Iteration 1 RMS(Cart)= 0.09280579 RMS(Int)= 0.02149937 Iteration 2 RMS(Cart)= 0.02387563 RMS(Int)= 0.00256965 Iteration 3 RMS(Cart)= 0.00087666 RMS(Int)= 0.00242558 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00242558 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00242558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07744 -0.00022 -0.00009 0.00481 0.00472 2.08216 R2 2.74390 0.00113 -0.00229 -0.00044 -0.00274 2.74116 R3 2.50431 0.01904 0.00255 0.05936 0.06192 2.56623 R4 2.08729 -0.00672 -0.00023 -0.00925 -0.00949 2.07780 R5 2.61108 -0.05636 -0.00981 -0.05555 -0.06536 2.54572 R6 2.05646 -0.00671 0.00041 -0.00960 -0.00919 2.04727 R7 2.04347 -0.00184 -0.00064 0.00381 0.00317 2.04664 R8 2.03522 0.00311 -0.00025 0.01521 0.01496 2.05017 R9 2.05970 -0.00341 0.00065 -0.00197 -0.00132 2.05838 A1 2.07404 -0.00969 0.00114 -0.04723 -0.04650 2.02754 A2 2.01614 0.00952 -0.00132 0.05017 0.04843 2.06458 A3 2.19187 0.00026 0.00009 -0.00048 -0.00081 2.19106 A4 2.06188 -0.00433 0.00213 -0.02189 -0.02007 2.04181 A5 2.18366 -0.00087 0.00025 -0.00729 -0.00734 2.17632 A6 2.03658 0.00526 -0.00258 0.03136 0.02848 2.06506 A7 2.18173 -0.00401 -0.00301 -0.00414 -0.01423 2.16750 A8 2.16683 -0.00131 0.00280 0.02570 0.02142 2.18825 A9 1.91526 0.00676 0.00065 0.01857 0.01214 1.92739 A10 2.20392 -0.00419 0.00406 -0.00310 -0.00261 2.20131 A11 2.17079 0.00041 -0.00311 0.02570 0.01901 2.18980 A12 1.88002 0.00607 -0.00005 0.01148 0.00784 1.88786 D1 0.00553 -0.00036 -0.00077 -0.00108 -0.00144 0.00410 D2 -3.08454 -0.00201 0.00247 -0.05431 -0.05088 -3.13543 D3 3.09373 0.00205 -0.00248 0.05886 0.05542 -3.13404 D4 0.00365 0.00040 0.00075 0.00562 0.00597 0.00963 D5 -2.98591 0.00089 0.01869 -0.04131 -0.02181 -3.00772 D6 0.44143 -0.01134 0.01340 -0.21114 -0.19721 0.24422 D7 0.20751 -0.00093 0.02026 -0.09689 -0.07716 0.13035 D8 -2.64833 -0.01316 0.01496 -0.26672 -0.25257 -2.90090 D9 2.84022 0.00793 -0.00982 0.30305 0.29348 3.13370 D10 -0.06937 -0.00140 -0.01284 0.06333 0.05079 -0.01858 D11 -0.25053 0.00655 -0.00688 0.25191 0.24473 -0.00579 D12 3.12306 -0.00278 -0.00990 0.01219 0.00204 3.12510 Item Value Threshold Converged? Maximum Force 0.056357 0.000450 NO RMS Force 0.011589 0.000300 NO Maximum Displacement 0.357517 0.001800 NO RMS Displacement 0.111721 0.001200 NO Predicted change in Energy=-1.023969D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898050 1.258490 -0.122346 2 1 0 -1.848338 1.787019 -0.300219 3 6 0 0.311614 1.991470 -0.444183 4 1 0 0.187778 3.012009 -0.834206 5 6 0 1.561349 1.509443 -0.300684 6 1 0 2.459273 2.061798 -0.550333 7 1 0 1.815082 0.529643 0.084778 8 6 0 -0.947130 -0.003964 0.375582 9 1 0 -0.099297 -0.594335 0.706733 10 1 0 -1.836145 -0.631777 0.419843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101829 0.000000 3 C 1.450561 2.174378 0.000000 4 H 2.181879 2.435469 1.099524 0.000000 5 C 2.478594 3.420967 1.347138 2.104531 0.000000 6 H 3.478519 4.323606 2.151430 2.478542 1.083369 7 H 2.816950 3.892282 2.162673 3.107216 1.083037 8 C 1.357989 2.115775 2.497641 3.442049 3.006693 9 H 2.181362 3.121529 2.860042 3.932254 2.863305 10 H 2.178785 2.523730 3.498691 4.352710 4.080067 6 7 8 9 10 6 H 0.000000 7 H 1.779283 0.000000 8 C 4.090021 2.828271 0.000000 9 H 3.896349 2.305428 1.084905 0.000000 10 H 5.162092 3.846118 1.089245 1.760781 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715523 0.596888 0.009461 2 1 0 -1.195597 1.588614 0.015387 3 6 0 0.734993 0.588335 0.001962 4 1 0 1.239744 1.565144 0.006782 5 6 0 1.495163 -0.523739 -0.012656 6 1 0 2.578454 -0.520522 -0.025233 7 1 0 1.120177 -1.539752 -0.004134 8 6 0 -1.511347 -0.503467 0.013547 9 1 0 -1.181574 -1.530933 0.125720 10 1 0 -2.580921 -0.510651 -0.192403 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1314742 5.8767109 4.5536224 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4998132673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.000854 -0.000432 0.009920 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.505539477672E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013851553 -0.030157974 0.013462043 2 1 0.004204369 -0.001697875 -0.003337121 3 6 0.023612550 0.001018914 0.003497696 4 1 -0.003107517 -0.002988800 0.000758070 5 6 -0.006464075 0.002972896 -0.000178386 6 1 -0.003418685 0.001439527 -0.000790910 7 1 -0.003977934 0.000724450 -0.000630229 8 6 0.001708789 0.012480158 -0.012975032 9 1 0.001583680 0.005858012 -0.003576972 10 1 -0.000289625 0.010350693 0.003770843 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157974 RMS 0.009099726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031465558 RMS 0.006907094 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.03D-03 DEPred=-1.02D-02 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 4.0363D+00 1.5846D+00 Trust test= 8.82D-01 RLast= 5.28D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00242 0.00542 0.00775 0.01537 Eigenvalues --- 0.01755 0.04280 0.10860 0.15945 0.16012 Eigenvalues --- 0.16134 0.16635 0.16892 0.22008 0.23050 Eigenvalues --- 0.28631 0.36524 0.37145 0.37212 0.37235 Eigenvalues --- 0.37242 0.37654 0.61061 0.75335 RFO step: Lambda=-8.63418148D-03 EMin= 2.36850955D-03 Quartic linear search produced a step of 0.13750. Iteration 1 RMS(Cart)= 0.06890995 RMS(Int)= 0.02789228 Iteration 2 RMS(Cart)= 0.02686514 RMS(Int)= 0.00271094 Iteration 3 RMS(Cart)= 0.00135737 RMS(Int)= 0.00236778 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00236778 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00236778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 -0.00390 0.00065 -0.00916 -0.00851 2.07365 R2 2.74116 0.00655 -0.00038 0.06366 0.06328 2.80444 R3 2.56623 -0.03147 0.00851 -0.05667 -0.04816 2.51807 R4 2.07780 -0.00269 -0.00130 -0.01091 -0.01222 2.06558 R5 2.54572 -0.01487 -0.00899 -0.06099 -0.06998 2.47574 R6 2.04727 -0.00192 -0.00126 -0.01221 -0.01347 2.03380 R7 2.04664 -0.00181 0.00044 -0.00368 -0.00324 2.04340 R8 2.05017 -0.00304 0.00206 -0.00401 -0.00195 2.04822 R9 2.05838 -0.00558 -0.00018 -0.02111 -0.02129 2.03708 A1 2.02754 -0.00146 -0.00639 -0.03181 -0.03838 1.98916 A2 2.06458 0.00243 0.00666 0.03599 0.04244 2.10701 A3 2.19106 -0.00098 -0.00011 -0.00425 -0.00456 2.18650 A4 2.04181 -0.00432 -0.00276 -0.04269 -0.04586 1.99594 A5 2.17632 0.00154 -0.00101 0.00675 0.00530 2.18162 A6 2.06506 0.00278 0.00392 0.03583 0.03927 2.10433 A7 2.16750 -0.00196 -0.00196 -0.01371 -0.02229 2.14521 A8 2.18825 -0.00274 0.00294 -0.02217 -0.02585 2.16240 A9 1.92739 0.00471 0.00167 0.03778 0.03272 1.96011 A10 2.20131 -0.00420 -0.00036 -0.04151 -0.04580 2.15551 A11 2.18980 -0.00408 0.00261 -0.01310 -0.01441 2.17539 A12 1.88786 0.00858 0.00108 0.06579 0.06293 1.95079 D1 0.00410 -0.00032 -0.00020 -0.03911 -0.03828 -0.03419 D2 -3.13543 0.00008 -0.00700 0.02139 0.01426 -3.12117 D3 -3.13404 -0.00001 0.00762 -0.01536 -0.00761 3.14154 D4 0.00963 0.00039 0.00082 0.04513 0.04493 0.05456 D5 -3.00772 -0.00125 -0.00300 -0.11678 -0.11946 -3.12718 D6 0.24422 -0.00560 -0.02712 -0.26656 -0.29317 -0.04895 D7 0.13035 -0.00158 -0.01061 -0.14110 -0.15222 -0.02187 D8 -2.90090 -0.00592 -0.03473 -0.29088 -0.32593 3.05636 D9 3.13370 -0.00046 0.04035 -0.21810 -0.17777 2.95593 D10 -0.01858 0.00016 0.00698 0.02960 0.03553 0.01695 D11 -0.00579 -0.00005 0.03365 -0.15678 -0.12208 -0.12788 D12 3.12510 0.00057 0.00028 0.09092 0.09122 -3.06686 Item Value Threshold Converged? Maximum Force 0.031466 0.000450 NO RMS Force 0.006907 0.000300 NO Maximum Displacement 0.295881 0.001800 NO RMS Displacement 0.089313 0.001200 NO Predicted change in Energy=-5.869966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898849 1.216036 -0.154503 2 1 0 -1.821083 1.767945 -0.375872 3 6 0 0.342041 1.991337 -0.402492 4 1 0 0.174453 2.994278 -0.803494 5 6 0 1.558834 1.536644 -0.232065 6 1 0 2.432931 2.062030 -0.575884 7 1 0 1.786671 0.532051 0.096784 8 6 0 -0.947422 -0.024387 0.329814 9 1 0 -0.066210 -0.605340 0.576261 10 1 0 -1.855231 -0.550798 0.576417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097326 0.000000 3 C 1.484048 2.174792 0.000000 4 H 2.176077 2.380948 1.093060 0.000000 5 C 2.479719 3.390873 1.310105 2.089914 0.000000 6 H 3.463239 4.268855 2.099257 2.453898 1.076238 7 H 2.782624 3.842750 2.113232 3.077712 1.081323 8 C 1.332505 2.115119 2.502425 3.413990 3.005635 9 H 2.131833 3.101389 2.804880 3.862498 2.807535 10 H 2.137899 2.506908 3.499817 4.311767 4.082511 6 7 8 9 10 6 H 0.000000 7 H 1.791918 0.000000 8 C 4.074336 2.799856 0.000000 9 H 3.832493 2.226370 1.083872 0.000000 10 H 5.151990 3.829629 1.077979 1.789852 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731338 0.582123 -0.018056 2 1 0 -1.167554 1.588975 -0.027410 3 6 0 0.752060 0.568093 0.023589 4 1 0 1.212981 1.559052 0.005352 5 6 0 1.493696 -0.511876 0.019390 6 1 0 2.561017 -0.487776 -0.116743 7 1 0 1.096159 -1.516233 -0.030502 8 6 0 -1.511800 -0.497832 -0.005966 9 1 0 -1.129709 -1.511871 0.016578 10 1 0 -2.588603 -0.475196 0.038984 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9204090 5.8659089 4.5838806 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7854476579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000285 -0.000139 -0.000254 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.494736133425E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003084958 0.009358404 0.002712080 2 1 0.001620878 -0.001177353 -0.000274829 3 6 -0.039137393 0.004749829 -0.006262779 4 1 -0.002044207 0.001657908 0.000952235 5 6 0.029419840 -0.018263399 -0.007613319 6 1 0.004392454 0.004264152 0.005517329 7 1 0.001007420 0.000074530 0.004451616 8 6 0.003745294 -0.001441077 0.004757949 9 1 -0.000192816 0.000460390 -0.001047406 10 1 -0.001896429 0.000316616 -0.003192875 ------------------------------------------------------------------- Cartesian Forces: Max 0.039137393 RMS 0.010181142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.037478905 RMS 0.007100024 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.08D-03 DEPred=-5.87D-03 R= 1.84D-01 Trust test= 1.84D-01 RLast= 5.63D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00253 0.00488 0.01342 0.01625 Eigenvalues --- 0.02474 0.04217 0.09795 0.15983 0.16025 Eigenvalues --- 0.16132 0.16457 0.16665 0.21983 0.23028 Eigenvalues --- 0.31889 0.36425 0.37151 0.37162 0.37232 Eigenvalues --- 0.37241 0.37648 0.59929 0.78212 RFO step: Lambda=-3.59405227D-03 EMin= 2.36877530D-03 Quartic linear search produced a step of -0.42671. Iteration 1 RMS(Cart)= 0.06575100 RMS(Int)= 0.01727902 Iteration 2 RMS(Cart)= 0.01627699 RMS(Int)= 0.00537813 Iteration 3 RMS(Cart)= 0.00043437 RMS(Int)= 0.00536042 Iteration 4 RMS(Cart)= 0.00000198 RMS(Int)= 0.00536042 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00536042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07365 -0.00190 0.00363 -0.00825 -0.00461 2.06903 R2 2.80444 -0.00875 -0.02700 0.01312 -0.01388 2.79056 R3 2.51807 0.00075 0.02055 -0.04823 -0.02768 2.49039 R4 2.06558 0.00149 0.00521 -0.00167 0.00355 2.06913 R5 2.47574 0.03748 0.02986 -0.00051 0.02935 2.50509 R6 2.03380 0.00389 0.00575 0.00228 0.00803 2.04182 R7 2.04340 0.00150 0.00138 -0.00051 0.00087 2.04427 R8 2.04822 -0.00064 0.00083 -0.00482 -0.00399 2.04423 R9 2.03708 0.00071 0.00908 -0.01133 -0.00224 2.03484 A1 1.98916 0.00021 0.01638 0.00548 0.02133 2.01049 A2 2.10701 0.00023 -0.01811 -0.00219 -0.02082 2.08620 A3 2.18650 -0.00040 0.00194 -0.00180 -0.00038 2.18612 A4 1.99594 -0.00239 0.01957 -0.00922 0.00843 2.00437 A5 2.18162 0.00123 -0.00226 0.00993 0.00575 2.18737 A6 2.10433 0.00128 -0.01676 0.00392 -0.01474 2.08959 A7 2.14521 0.00193 0.00951 0.00464 -0.00323 2.14198 A8 2.16240 0.00062 0.01103 0.01871 0.01237 2.17477 A9 1.96011 -0.00101 -0.01396 0.02382 -0.00778 1.95233 A10 2.15551 0.00079 0.01954 -0.00479 0.01253 2.16804 A11 2.17539 -0.00254 0.00615 -0.02853 -0.02460 2.15079 A12 1.95079 0.00189 -0.02685 0.03800 0.00891 1.95971 D1 -0.03419 0.00209 0.01634 0.08455 0.10121 0.06702 D2 -3.12117 -0.00046 -0.00608 -0.01335 -0.01933 -3.14050 D3 3.14154 0.00070 0.00325 0.03438 0.03752 -3.10413 D4 0.05456 -0.00184 -0.01917 -0.06352 -0.08301 -0.02846 D5 -3.12718 -0.00138 0.05097 -0.21153 -0.16025 2.99576 D6 -0.04895 0.00168 0.12510 -0.11060 0.01462 -0.03433 D7 -0.02187 0.00009 0.06495 -0.15806 -0.09323 -0.11510 D8 3.05636 0.00316 0.13908 -0.05713 0.08164 3.13800 D9 2.95593 0.00745 0.07586 0.22232 0.29675 -3.03050 D10 0.01695 -0.00238 -0.01516 -0.08625 -0.10030 -0.08335 D11 -0.12788 0.00486 0.05209 0.11910 0.17007 0.04220 D12 -3.06686 -0.00497 -0.03893 -0.18948 -0.22697 2.98935 Item Value Threshold Converged? Maximum Force 0.037479 0.000450 NO RMS Force 0.007100 0.000300 NO Maximum Displacement 0.201317 0.001800 NO RMS Displacement 0.075496 0.001200 NO Predicted change in Energy=-3.559327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900536 1.220252 -0.127055 2 1 0 -1.834272 1.754583 -0.330524 3 6 0 0.332571 1.955184 -0.473421 4 1 0 0.173393 2.977026 -0.833126 5 6 0 1.567105 1.499709 -0.312858 6 1 0 2.441952 2.109525 -0.486682 7 1 0 1.818592 0.560312 0.161000 8 6 0 -0.945281 -0.002790 0.361729 9 1 0 -0.082766 -0.646692 0.469729 10 1 0 -1.864621 -0.507313 0.606175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094884 0.000000 3 C 1.476702 2.180795 0.000000 4 H 2.176722 2.403683 1.094937 0.000000 5 C 2.490356 3.410958 1.325637 2.096563 0.000000 6 H 3.477408 4.293770 2.115062 2.453354 1.080485 7 H 2.812856 3.874441 2.134577 3.087957 1.081783 8 C 1.317855 2.087553 2.482749 3.399767 3.004107 9 H 2.123765 3.078034 2.798535 3.859324 2.818077 10 H 2.109873 2.448367 3.472330 4.285523 4.080380 6 7 8 9 10 6 H 0.000000 7 H 1.791126 0.000000 8 C 4.081057 2.827786 0.000000 9 H 3.858194 2.273178 1.081760 0.000000 10 H 5.156428 3.860578 1.076793 1.792498 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741330 0.571813 0.007959 2 1 0 -1.210225 1.561163 -0.001779 3 6 0 0.735123 0.575669 -0.018889 4 1 0 1.193336 1.569315 0.021045 5 6 0 1.504701 -0.503700 -0.014131 6 1 0 2.581014 -0.453368 0.066275 7 1 0 1.140408 -1.517542 0.084210 8 6 0 -1.499309 -0.506245 0.009771 9 1 0 -1.124367 -1.513734 -0.111014 10 1 0 -2.575276 -0.471058 0.033000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0224044 5.8661241 4.5890650 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7989783556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000021 -0.000032 -0.005090 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.492031288039E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003813189 0.022112160 -0.012272128 2 1 0.001065340 0.003833026 0.001796490 3 6 -0.014923484 0.003501717 0.001773830 4 1 -0.002088854 -0.001244690 -0.003080018 5 6 0.012289632 0.000129930 0.013935771 6 1 0.001124964 -0.001108654 -0.004805298 7 1 -0.001004355 -0.002735868 -0.005214645 8 6 0.000905059 -0.024756708 0.001340873 9 1 0.001232584 0.001327567 0.004410432 10 1 -0.002414076 -0.001058481 0.002114692 ------------------------------------------------------------------- Cartesian Forces: Max 0.024756708 RMS 0.008129904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025652681 RMS 0.005612930 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -2.70D-04 DEPred=-3.56D-03 R= 7.60D-02 Trust test= 7.60D-02 RLast= 4.93D-01 DXMaxT set to 1.20D+00 ITU= -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00270 0.00813 0.01574 0.01712 Eigenvalues --- 0.03731 0.04602 0.08158 0.15928 0.15998 Eigenvalues --- 0.16124 0.16216 0.16663 0.21972 0.22986 Eigenvalues --- 0.32253 0.36251 0.37076 0.37228 0.37232 Eigenvalues --- 0.37241 0.37662 0.65226 0.78508 RFO step: Lambda=-1.97908215D-03 EMin= 2.37043656D-03 Quartic linear search produced a step of -0.48035. Iteration 1 RMS(Cart)= 0.07010201 RMS(Int)= 0.00624919 Iteration 2 RMS(Cart)= 0.00568739 RMS(Int)= 0.00140608 Iteration 3 RMS(Cart)= 0.00003723 RMS(Int)= 0.00140566 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00140566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06903 0.00063 0.00222 -0.00719 -0.00497 2.06406 R2 2.79056 -0.00518 0.00667 -0.03490 -0.02824 2.76233 R3 2.49039 0.02565 0.01330 0.00594 0.01924 2.50962 R4 2.06913 0.00015 -0.00170 -0.00559 -0.00730 2.06183 R5 2.50509 0.01331 -0.01410 0.03404 0.01994 2.52503 R6 2.04182 0.00106 -0.00386 0.00098 -0.00287 2.03895 R7 2.04427 -0.00014 -0.00042 -0.00042 -0.00084 2.04343 R8 2.04423 0.00063 0.00192 0.00019 0.00211 2.04634 R9 2.03484 0.00304 0.00108 -0.00079 0.00029 2.03513 A1 2.01049 -0.00317 -0.01025 -0.01944 -0.02953 1.98097 A2 2.08620 0.00300 0.01000 0.02958 0.03974 2.12593 A3 2.18612 0.00021 0.00018 -0.01018 -0.00984 2.17629 A4 2.00437 -0.00190 -0.00405 -0.02156 -0.02560 1.97877 A5 2.18737 -0.00019 -0.00276 -0.00453 -0.00730 2.18007 A6 2.08959 0.00223 0.00708 0.02755 0.03462 2.12420 A7 2.14198 0.00134 0.00155 0.00223 0.00833 2.15031 A8 2.17477 -0.00069 -0.00594 -0.01240 -0.01380 2.16097 A9 1.95233 0.00068 0.00374 0.01128 0.01957 1.97189 A10 2.16804 0.00001 -0.00602 -0.00805 -0.01468 2.15336 A11 2.15079 0.00044 0.01182 -0.00697 0.00424 2.15503 A12 1.95971 -0.00001 -0.00428 0.01966 0.01477 1.97447 D1 0.06702 -0.00212 -0.04861 -0.01326 -0.06126 0.00576 D2 -3.14050 0.00046 0.00928 0.01364 0.02251 -3.11799 D3 -3.10413 -0.00077 -0.01802 -0.01469 -0.03230 -3.13643 D4 -0.02846 0.00181 0.03988 0.01221 0.05147 0.02301 D5 2.99576 0.00465 0.07698 0.07977 0.15683 -3.13059 D6 -0.03433 -0.00059 -0.00702 0.02304 0.01612 -0.01821 D7 -0.11510 0.00334 0.04478 0.08205 0.12673 0.01164 D8 3.13800 -0.00190 -0.03922 0.02533 -0.01398 3.12402 D9 -3.03050 -0.00546 -0.14254 0.07388 -0.06915 -3.09966 D10 -0.08335 0.00367 0.04818 0.08267 0.13038 0.04703 D11 0.04220 -0.00292 -0.08169 0.10022 0.01899 0.06119 D12 2.98935 0.00622 0.10903 0.10902 0.21853 -3.07531 Item Value Threshold Converged? Maximum Force 0.025653 0.000450 NO RMS Force 0.005613 0.000300 NO Maximum Displacement 0.212911 0.001800 NO RMS Displacement 0.071401 0.001200 NO Predicted change in Energy=-2.464375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901099 1.226230 -0.142085 2 1 0 -1.814848 1.782509 -0.362619 3 6 0 0.320946 1.972389 -0.436358 4 1 0 0.133293 2.973972 -0.826311 5 6 0 1.561320 1.501685 -0.277268 6 1 0 2.445506 2.089960 -0.467830 7 1 0 1.785892 0.495720 0.049675 8 6 0 -0.933848 -0.008634 0.345478 9 1 0 -0.044618 -0.579390 0.582396 10 1 0 -1.846407 -0.534646 0.569886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092254 0.000000 3 C 1.461760 2.145485 0.000000 4 H 2.143066 2.330203 1.091075 0.000000 5 C 2.481462 3.388902 1.336189 2.123285 0.000000 6 H 3.471585 4.272728 2.128043 2.501263 1.078965 7 H 2.791117 3.845925 2.136083 3.104863 1.081338 8 C 1.328036 2.117960 2.471888 3.377546 2.982405 9 H 2.125722 3.099247 2.771836 3.826551 2.765671 10 H 2.121602 2.497953 3.463405 4.263681 4.059177 6 7 8 9 10 6 H 0.000000 7 H 1.801251 0.000000 8 C 4.060246 2.781880 0.000000 9 H 3.798569 2.188702 1.082877 0.000000 10 H 5.136723 3.811282 1.076945 1.802388 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735262 0.579683 -0.004661 2 1 0 -1.173612 1.580011 -0.019219 3 6 0 0.726461 0.583894 0.004882 4 1 0 1.156487 1.586647 0.001762 5 6 0 1.494348 -0.509579 -0.003174 6 1 0 2.571817 -0.475276 0.042085 7 1 0 1.106039 -1.517192 -0.059958 8 6 0 -1.488048 -0.514365 0.002529 9 1 0 -1.080941 -1.517508 0.026844 10 1 0 -2.564777 -0.494480 0.011032 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5630784 5.9710586 4.6279979 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8688107951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000105 0.000037 -0.000396 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.473424756474E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002520771 0.005492764 -0.003504446 2 1 -0.002541288 -0.001010686 0.000421897 3 6 0.005112018 0.000434443 -0.001791408 4 1 0.002458411 0.002727599 0.000833985 5 6 -0.000358810 0.001375399 -0.000793703 6 1 0.000391614 0.000237317 -0.001154735 7 1 -0.000236654 0.000658241 0.001286923 8 6 -0.000087985 -0.008057710 0.005495260 9 1 -0.000604301 -0.000608723 -0.000486438 10 1 -0.001612234 -0.001248643 -0.000307335 ------------------------------------------------------------------- Cartesian Forces: Max 0.008057710 RMS 0.002625958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011002348 RMS 0.002851912 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.86D-03 DEPred=-2.46D-03 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 2.0182D+00 1.0656D+00 Trust test= 7.55D-01 RLast= 3.55D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00248 0.01394 0.01721 0.01900 Eigenvalues --- 0.04168 0.04575 0.09724 0.15707 0.16008 Eigenvalues --- 0.16210 0.16231 0.16761 0.22010 0.22910 Eigenvalues --- 0.35853 0.36958 0.37114 0.37230 0.37237 Eigenvalues --- 0.37371 0.41363 0.66833 0.74429 RFO step: Lambda=-6.75129116D-04 EMin= 2.36949480D-03 Quartic linear search produced a step of -0.18973. Iteration 1 RMS(Cart)= 0.03059470 RMS(Int)= 0.00063867 Iteration 2 RMS(Cart)= 0.00059013 RMS(Int)= 0.00031036 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00031036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06406 0.00153 0.00094 0.00301 0.00395 2.06801 R2 2.76233 0.00926 0.00536 0.00991 0.01527 2.77760 R3 2.50962 0.01100 -0.00365 0.01845 0.01480 2.52442 R4 2.06183 0.00178 0.00138 0.00371 0.00509 2.06693 R5 2.52503 -0.00107 -0.00378 0.00572 0.00193 2.52696 R6 2.03895 0.00065 0.00054 0.00230 0.00285 2.04180 R7 2.04343 -0.00027 0.00016 -0.00059 -0.00043 2.04300 R8 2.04634 -0.00028 -0.00040 -0.00086 -0.00126 2.04509 R9 2.03513 0.00191 -0.00005 0.00517 0.00511 2.04025 A1 1.98097 0.00104 0.00560 0.00585 0.01147 1.99244 A2 2.12593 -0.00372 -0.00754 -0.01375 -0.02127 2.10466 A3 2.17629 0.00267 0.00187 0.00791 0.00980 2.18608 A4 1.97877 0.00201 0.00486 0.00967 0.01454 1.99331 A5 2.18007 0.00172 0.00139 0.00478 0.00619 2.18626 A6 2.12420 -0.00372 -0.00657 -0.01416 -0.02071 2.10350 A7 2.15031 -0.00023 -0.00158 0.00219 0.00155 2.15186 A8 2.16097 -0.00006 0.00262 -0.00156 0.00200 2.16297 A9 1.97189 0.00030 -0.00371 -0.00079 -0.00356 1.96834 A10 2.15336 0.00089 0.00279 0.00554 0.00873 2.16209 A11 2.15503 -0.00039 -0.00080 -0.00087 -0.00127 2.15376 A12 1.97447 -0.00047 -0.00280 -0.00476 -0.00715 1.96732 D1 0.00576 0.00027 0.01162 0.01140 0.02301 0.02877 D2 -3.11799 -0.00019 -0.00427 -0.00700 -0.01136 -3.12935 D3 -3.13643 0.00030 0.00613 0.01704 0.02326 -3.11317 D4 0.02301 -0.00016 -0.00977 -0.00137 -0.01112 0.01190 D5 -3.13059 -0.00056 -0.02976 0.01265 -0.01715 3.13544 D6 -0.01821 0.00068 -0.00306 0.00841 0.00530 -0.01291 D7 0.01164 -0.00059 -0.02405 0.00657 -0.01743 -0.00579 D8 3.12402 0.00064 0.00265 0.00233 0.00503 3.12905 D9 -3.09966 -0.00060 0.01312 -0.05590 -0.04282 3.14071 D10 0.04703 -0.00093 -0.02474 -0.01663 -0.04140 0.00563 D11 0.06119 -0.00115 -0.00360 -0.07601 -0.07958 -0.01838 D12 -3.07531 -0.00149 -0.04146 -0.03673 -0.07815 3.12973 Item Value Threshold Converged? Maximum Force 0.011002 0.000450 NO RMS Force 0.002852 0.000300 NO Maximum Displacement 0.084042 0.001800 NO RMS Displacement 0.030608 0.001200 NO Predicted change in Energy=-4.492894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901187 1.223121 -0.142533 2 1 0 -1.824169 1.770906 -0.356137 3 6 0 0.326689 1.973040 -0.443156 4 1 0 0.153342 2.987682 -0.813003 5 6 0 1.571679 1.513215 -0.279770 6 1 0 2.453323 2.092917 -0.512303 7 1 0 1.806223 0.525291 0.091432 8 6 0 -0.945695 -0.018523 0.348261 9 1 0 -0.067854 -0.610060 0.573349 10 1 0 -1.866214 -0.537793 0.568827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094344 0.000000 3 C 1.469841 2.162087 0.000000 4 H 2.162230 2.366394 1.093770 0.000000 5 C 2.493603 3.406467 1.337211 2.114254 0.000000 6 H 3.485113 4.292437 2.131131 2.486149 1.080473 7 H 2.805669 3.864145 2.137939 3.100547 1.081109 8 C 1.335867 2.114225 2.492313 3.404950 3.012941 9 H 2.137167 3.101222 2.803810 3.861948 2.814991 10 H 2.130288 2.487452 3.483851 4.291507 4.092171 6 7 8 9 10 6 H 0.000000 7 H 1.800190 0.000000 8 C 4.092929 2.816868 0.000000 9 H 3.852409 2.243531 1.082212 0.000000 10 H 5.171835 3.852901 1.079652 1.799817 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735495 0.580218 -0.004216 2 1 0 -1.183731 1.578505 -0.014083 3 6 0 0.734339 0.580800 0.000693 4 1 0 1.182380 1.578355 0.022525 5 6 0 1.506799 -0.510729 -0.000938 6 1 0 2.586614 -0.473143 0.002014 7 1 0 1.123201 -1.521444 -0.011171 8 6 0 -1.506141 -0.510931 0.001980 9 1 0 -1.120263 -1.522002 0.006196 10 1 0 -2.585215 -0.476417 0.009403 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6422225 5.8583470 4.5633734 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6722797636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000013 0.000018 0.001530 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469470549862E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001020099 -0.000709414 -0.000164601 2 1 -0.000170142 -0.000209079 0.000280731 3 6 0.001856696 -0.001416263 0.001851381 4 1 0.000245495 0.000016408 -0.000683094 5 6 -0.002061731 0.000364887 -0.000834600 6 1 -0.000489669 0.000409320 0.000108557 7 1 -0.000495767 0.000114634 -0.000125861 8 6 0.000904070 0.000487235 0.000275230 9 1 -0.000296414 0.000696101 -0.000220010 10 1 -0.000512635 0.000246169 -0.000487733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061731 RMS 0.000800359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003246753 RMS 0.000725290 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.95D-04 DEPred=-4.49D-04 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.0182D+00 4.2429D-01 Trust test= 8.80D-01 RLast= 1.41D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00263 0.01493 0.01813 0.01919 Eigenvalues --- 0.04171 0.04578 0.09928 0.14854 0.16016 Eigenvalues --- 0.16084 0.16233 0.16860 0.22008 0.22786 Eigenvalues --- 0.35969 0.36880 0.37130 0.37195 0.37235 Eigenvalues --- 0.37429 0.40886 0.71898 0.79658 RFO step: Lambda=-1.17794267D-04 EMin= 2.36425842D-03 Quartic linear search produced a step of -0.09773. Iteration 1 RMS(Cart)= 0.01900960 RMS(Int)= 0.00077135 Iteration 2 RMS(Cart)= 0.00067772 RMS(Int)= 0.00054169 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00054169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06801 -0.00002 -0.00039 0.00110 0.00071 2.06872 R2 2.77760 -0.00111 -0.00149 0.00078 -0.00071 2.77689 R3 2.52442 -0.00149 -0.00145 0.00355 0.00210 2.52652 R4 2.06693 0.00021 -0.00050 0.00221 0.00171 2.06864 R5 2.52696 -0.00325 -0.00019 -0.00086 -0.00105 2.52591 R6 2.04180 -0.00020 -0.00028 0.00078 0.00050 2.04230 R7 2.04300 -0.00026 0.00004 -0.00032 -0.00028 2.04272 R8 2.04509 -0.00067 0.00012 -0.00162 -0.00150 2.04359 R9 2.04025 0.00022 -0.00050 0.00224 0.00174 2.04198 A1 1.99244 0.00038 -0.00112 0.00465 0.00353 1.99597 A2 2.10466 -0.00033 0.00208 -0.00727 -0.00519 2.09947 A3 2.18608 -0.00004 -0.00096 0.00262 0.00167 2.18775 A4 1.99331 0.00037 -0.00142 0.00549 0.00232 1.99563 A5 2.18626 -0.00014 -0.00060 0.00167 -0.00067 2.18558 A6 2.10350 -0.00023 0.00202 -0.00563 -0.00534 2.09816 A7 2.15186 -0.00046 -0.00015 -0.00141 -0.00195 2.14991 A8 2.16297 -0.00023 -0.00020 -0.00036 -0.00094 2.16203 A9 1.96834 0.00069 0.00035 0.00204 0.00200 1.97034 A10 2.16209 -0.00015 -0.00085 0.00139 0.00051 2.16260 A11 2.15376 -0.00055 0.00012 -0.00295 -0.00285 2.15091 A12 1.96732 0.00070 0.00070 0.00165 0.00233 1.96965 D1 0.02877 -0.00020 -0.00225 -0.04841 -0.05076 -0.02199 D2 -3.12935 0.00023 0.00111 0.05861 0.05982 -3.06953 D3 -3.11317 -0.00021 -0.00227 -0.04669 -0.04906 3.12096 D4 0.01190 0.00022 0.00109 0.06033 0.06152 0.07341 D5 3.13544 0.00004 0.00168 -0.00264 -0.00097 3.13447 D6 -0.01291 0.00031 -0.00052 0.01470 0.01418 0.00127 D7 -0.00579 0.00005 0.00170 -0.00447 -0.00276 -0.00855 D8 3.12905 0.00032 -0.00049 0.01288 0.01239 3.14143 D9 3.14071 -0.00002 0.00418 -0.04172 -0.03738 3.10333 D10 0.00563 -0.00016 0.00405 -0.09715 -0.09294 -0.08731 D11 -0.01838 0.00044 0.00778 0.07169 0.07930 0.06091 D12 3.12973 0.00030 0.00764 0.01626 0.02374 -3.12972 Item Value Threshold Converged? Maximum Force 0.003247 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.064813 0.001800 NO RMS Displacement 0.018952 0.001200 NO Predicted change in Energy=-6.442960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899318 1.226385 -0.132823 2 1 0 -1.824595 1.766867 -0.356777 3 6 0 0.328127 1.985666 -0.408859 4 1 0 0.157292 2.984561 -0.822789 5 6 0 1.571795 1.510536 -0.289757 6 1 0 2.451673 2.088298 -0.534706 7 1 0 1.807531 0.530338 0.100266 8 6 0 -0.946110 -0.018907 0.351501 9 1 0 -0.070283 -0.607996 0.586806 10 1 0 -1.869976 -0.545951 0.542106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094720 0.000000 3 C 1.469464 2.164439 0.000000 4 H 2.164177 2.372302 1.094675 0.000000 5 C 2.492343 3.406708 1.336654 2.111325 0.000000 6 H 3.483324 4.292021 2.129747 2.480013 1.080738 7 H 2.804611 3.863965 2.136779 3.098149 1.080961 8 C 1.336978 2.112435 2.494020 3.408411 3.015004 9 H 2.137784 3.099667 2.806629 3.865904 2.820099 10 H 2.130465 2.481770 3.484979 4.293864 4.094743 6 7 8 9 10 6 H 0.000000 7 H 1.801485 0.000000 8 C 4.095192 2.819100 0.000000 9 H 3.858504 2.249158 1.081420 0.000000 10 H 5.174499 3.857159 1.080572 1.801317 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733937 0.579994 -0.005771 2 1 0 -1.184679 1.577127 -0.036929 3 6 0 0.735194 0.579638 0.025510 4 1 0 1.187451 1.575947 -0.008348 5 6 0 1.506889 -0.511068 -0.013129 6 1 0 2.586858 -0.471470 -0.022777 7 1 0 1.123320 -1.521505 0.006047 8 6 0 -1.508073 -0.510029 0.002800 9 1 0 -1.125744 -1.521331 0.026501 10 1 0 -2.587641 -0.469975 -0.020957 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6721642 5.8506438 4.5611309 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6646871260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000001 0.000427 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.472094739016E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000448238 -0.000915264 0.003165811 2 1 0.000207968 0.000038394 0.000106367 3 6 0.000906254 -0.004100228 -0.007301545 4 1 -0.000124575 0.000828070 0.002305595 5 6 -0.001059942 0.002034123 0.004505008 6 1 -0.000440473 -0.000050497 -0.000504596 7 1 -0.000348059 -0.000357127 -0.001111673 8 6 0.000553469 0.001401900 -0.001148053 9 1 -0.000125156 0.000650533 0.000188661 10 1 -0.000017725 0.000470097 -0.000205574 ------------------------------------------------------------------- Cartesian Forces: Max 0.007301545 RMS 0.001999161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002785923 RMS 0.000953711 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= 2.62D-04 DEPred=-6.44D-05 R=-4.07D+00 Trust test=-4.07D+00 RLast= 1.72D-01 DXMaxT set to 6.00D-01 ITU= -1 1 1 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.01480 0.01670 0.01897 0.02614 Eigenvalues --- 0.04191 0.04546 0.08147 0.10758 0.15999 Eigenvalues --- 0.16078 0.16212 0.16876 0.21962 0.22344 Eigenvalues --- 0.34912 0.36522 0.37131 0.37192 0.37235 Eigenvalues --- 0.37413 0.40382 0.60278 0.74939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.10908867D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.16242 0.83758 Iteration 1 RMS(Cart)= 0.01710228 RMS(Int)= 0.00044997 Iteration 2 RMS(Cart)= 0.00051189 RMS(Int)= 0.00007500 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00007500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06872 -0.00018 -0.00059 -0.00011 -0.00071 2.06801 R2 2.77689 -0.00135 0.00060 -0.00177 -0.00117 2.77571 R3 2.52652 -0.00279 -0.00176 -0.00214 -0.00390 2.52263 R4 2.06864 -0.00010 -0.00143 0.00042 -0.00102 2.06762 R5 2.52591 -0.00204 0.00088 -0.00393 -0.00305 2.52286 R6 2.04230 -0.00027 -0.00042 -0.00033 -0.00075 2.04155 R7 2.04272 -0.00015 0.00023 -0.00035 -0.00012 2.04260 R8 2.04359 -0.00041 0.00125 -0.00122 0.00004 2.04362 R9 2.04198 -0.00025 -0.00146 0.00032 -0.00114 2.04084 A1 1.99597 0.00005 -0.00295 0.00111 -0.00185 1.99412 A2 2.09947 0.00028 0.00435 -0.00068 0.00367 2.10314 A3 2.18775 -0.00034 -0.00140 -0.00043 -0.00183 2.18593 A4 1.99563 -0.00008 -0.00194 0.00037 -0.00133 1.99430 A5 2.18558 0.00000 0.00056 -0.00034 0.00046 2.18605 A6 2.09816 0.00028 0.00447 -0.00004 0.00468 2.10284 A7 2.14991 -0.00028 0.00163 -0.00199 -0.00032 2.14959 A8 2.16203 -0.00009 0.00079 -0.00097 -0.00014 2.16189 A9 1.97034 0.00042 -0.00168 0.00300 0.00136 1.97170 A10 2.16260 -0.00019 -0.00043 -0.00112 -0.00153 2.16107 A11 2.15091 -0.00036 0.00239 -0.00225 0.00015 2.15106 A12 1.96965 0.00055 -0.00195 0.00334 0.00141 1.97105 D1 -0.02199 0.00128 0.04251 0.00481 0.04735 0.02536 D2 -3.06953 -0.00114 -0.05010 0.00496 -0.04517 -3.11470 D3 3.12096 0.00125 0.04109 0.00636 0.04747 -3.11475 D4 0.07341 -0.00117 -0.05153 0.00651 -0.04504 0.02837 D5 3.13447 0.00033 0.00081 0.00703 0.00785 -3.14087 D6 0.00127 0.00000 -0.01188 0.01094 -0.00094 0.00033 D7 -0.00855 0.00037 0.00231 0.00540 0.00771 -0.00084 D8 3.14143 0.00004 -0.01038 0.00930 -0.00107 3.14036 D9 3.10333 0.00084 0.03131 0.00864 0.03993 -3.13993 D10 -0.08731 0.00226 0.07784 0.00981 0.08763 0.00033 D11 0.06091 -0.00169 -0.06642 0.00877 -0.05763 0.00328 D12 -3.12972 -0.00027 -0.01988 0.00994 -0.00992 -3.13964 Item Value Threshold Converged? Maximum Force 0.002786 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.053238 0.001800 NO RMS Displacement 0.017183 0.001200 NO Predicted change in Energy=-2.927934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899705 1.222994 -0.141278 2 1 0 -1.823610 1.767726 -0.358667 3 6 0 0.327435 1.974099 -0.437031 4 1 0 0.155047 2.987503 -0.811775 5 6 0 1.570163 1.511206 -0.283108 6 1 0 2.450518 2.094749 -0.510242 7 1 0 1.803138 0.520319 0.080488 8 6 0 -0.944125 -0.016737 0.351770 9 1 0 -0.066204 -0.603027 0.586353 10 1 0 -1.866521 -0.539036 0.558457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094345 0.000000 3 C 1.468844 2.162342 0.000000 4 H 2.162304 2.368173 1.094138 0.000000 5 C 2.490669 3.404292 1.335041 2.112225 0.000000 6 H 3.481391 4.289299 2.127768 2.481355 1.080341 7 H 2.801480 3.860334 2.135182 3.098279 1.080897 8 C 1.334917 2.112468 2.490482 3.404037 3.009871 9 H 2.135071 3.098711 2.800687 3.859484 2.811342 10 H 2.128172 2.482763 3.481421 4.289609 4.089318 6 7 8 9 10 6 H 0.000000 7 H 1.801914 0.000000 8 C 4.089626 2.812379 0.000000 9 H 3.848949 2.238804 1.081440 0.000000 10 H 5.168730 3.849297 1.079968 1.801670 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734485 0.579682 -0.005557 2 1 0 -1.183887 1.577364 -0.021615 3 6 0 0.734318 0.579625 0.005438 4 1 0 1.183895 1.577003 0.021411 5 6 0 1.504906 -0.510528 -0.004245 6 1 0 2.584484 -0.471223 0.005899 7 1 0 1.119716 -1.520311 -0.021735 8 6 0 -1.504953 -0.510404 0.004156 9 1 0 -1.118687 -1.520373 0.020636 10 1 0 -2.584237 -0.472708 -0.003345 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6866288 5.8686410 4.5719378 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7046391500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000004 -0.000266 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469157409840E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268014 0.000361976 -0.000134182 2 1 -0.000161302 -0.000082280 0.000005589 3 6 -0.000341850 -0.000283742 0.000020598 4 1 0.000097639 0.000222666 -0.000013208 5 6 0.000432560 -0.000130996 0.000169034 6 1 -0.000117057 0.000140484 -0.000133970 7 1 -0.000160983 0.000003003 -0.000017103 8 6 0.000392618 -0.000644530 0.000260407 9 1 -0.000125812 0.000255323 -0.000082611 10 1 -0.000283826 0.000158095 -0.000074555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644530 RMS 0.000235056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000305536 RMS 0.000140328 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -2.94D-04 DEPred=-2.93D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.0091D+00 4.3949D-01 Trust test= 1.00D+00 RLast= 1.46D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.01523 0.01856 0.01997 0.02648 Eigenvalues --- 0.03914 0.04598 0.06655 0.11863 0.15975 Eigenvalues --- 0.16017 0.16215 0.16760 0.22010 0.22582 Eigenvalues --- 0.35540 0.36445 0.37078 0.37178 0.37236 Eigenvalues --- 0.37364 0.40537 0.73279 0.77154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.98441155D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04826 -0.00711 -0.04115 Iteration 1 RMS(Cart)= 0.00846433 RMS(Int)= 0.00003344 Iteration 2 RMS(Cart)= 0.00004711 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06801 0.00009 -0.00001 -0.00003 -0.00004 2.06797 R2 2.77571 -0.00010 -0.00009 -0.00075 -0.00084 2.77487 R3 2.52263 0.00025 -0.00010 0.00092 0.00082 2.52344 R4 2.06762 0.00020 0.00002 0.00076 0.00078 2.06840 R5 2.52286 0.00014 -0.00019 0.00081 0.00062 2.52348 R6 2.04155 0.00001 -0.00002 0.00021 0.00020 2.04175 R7 2.04260 -0.00004 -0.00002 -0.00041 -0.00042 2.04218 R8 2.04362 -0.00026 -0.00006 -0.00144 -0.00150 2.04212 R9 2.04084 0.00015 0.00002 0.00072 0.00074 2.04159 A1 1.99412 0.00010 0.00006 0.00070 0.00075 1.99487 A2 2.10314 -0.00022 -0.00004 -0.00158 -0.00162 2.10152 A3 2.18593 0.00012 -0.00002 0.00088 0.00086 2.18679 A4 1.99430 0.00009 0.00003 0.00030 0.00032 1.99462 A5 2.18605 0.00009 -0.00001 0.00091 0.00089 2.18694 A6 2.10284 -0.00018 0.00001 -0.00120 -0.00121 2.10163 A7 2.14959 -0.00018 -0.00010 -0.00202 -0.00211 2.14748 A8 2.16189 -0.00007 -0.00005 -0.00186 -0.00190 2.15999 A9 1.97170 0.00025 0.00015 0.00387 0.00402 1.97572 A10 2.16107 0.00001 -0.00005 -0.00072 -0.00077 2.16030 A11 2.15106 -0.00031 -0.00011 -0.00446 -0.00457 2.14650 A12 1.97105 0.00030 0.00016 0.00518 0.00534 1.97639 D1 0.02536 0.00003 0.00020 0.01532 0.01552 0.04088 D2 -3.11470 0.00003 0.00028 0.01516 0.01545 -3.09925 D3 -3.11475 0.00003 0.00027 0.01472 0.01499 -3.09976 D4 0.02837 0.00002 0.00036 0.01456 0.01492 0.04329 D5 -3.14087 0.00001 0.00034 0.00074 0.00108 -3.13979 D6 0.00033 0.00000 0.00054 -0.00130 -0.00076 -0.00043 D7 -0.00084 0.00002 0.00026 0.00138 0.00164 0.00080 D8 3.14036 0.00001 0.00046 -0.00066 -0.00020 3.14016 D9 -3.13993 -0.00006 0.00039 -0.00227 -0.00189 3.14137 D10 0.00033 0.00002 0.00040 -0.00077 -0.00036 -0.00003 D11 0.00328 -0.00007 0.00048 -0.00244 -0.00196 0.00132 D12 -3.13964 0.00001 0.00050 -0.00093 -0.00044 -3.14008 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.023042 0.001800 NO RMS Displacement 0.008471 0.001200 NO Predicted change in Energy=-4.121207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898663 1.221090 -0.143184 2 1 0 -1.823028 1.761580 -0.368939 3 6 0 0.327963 1.974088 -0.434014 4 1 0 0.155692 2.991114 -0.800107 5 6 0 1.571481 1.510497 -0.285847 6 1 0 2.449904 2.097659 -0.511633 7 1 0 1.803498 0.516622 0.069445 8 6 0 -0.944094 -0.017122 0.354737 9 1 0 -0.066846 -0.599177 0.598546 10 1 0 -1.869772 -0.536553 0.555960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094324 0.000000 3 C 1.468400 2.162442 0.000000 4 H 2.162451 2.369175 1.094552 0.000000 5 C 2.491129 3.404797 1.335368 2.112143 0.000000 6 H 3.480953 4.288503 2.126953 2.478889 1.080447 7 H 2.800565 3.859248 2.134217 3.097499 1.080672 8 C 1.335349 2.111874 2.491018 3.404802 3.011991 9 H 2.134352 3.097318 2.800669 3.859526 2.813715 10 H 2.126303 2.477708 3.480431 4.287873 4.091610 6 7 8 9 10 6 H 0.000000 7 H 1.804209 0.000000 8 C 4.091713 2.813457 0.000000 9 H 3.852201 2.241237 1.080646 0.000000 10 H 5.170921 3.852114 1.080360 1.804516 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734216 0.579002 -0.008397 2 1 0 -1.184285 1.576160 -0.034066 3 6 0 0.734087 0.579067 0.008473 4 1 0 1.183915 1.576589 0.033921 5 6 0 1.506053 -0.510454 -0.006404 6 1 0 2.585577 -0.467792 0.006726 7 1 0 1.120160 -1.519535 -0.032800 8 6 0 -1.505912 -0.510691 0.006172 9 1 0 -1.120110 -1.519766 0.033025 10 1 0 -2.585329 -0.467199 -0.005868 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7103438 5.8626459 4.5698017 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7011697173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469112938182E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160778 -0.000084753 -0.000051090 2 1 -0.000134001 0.000032914 -0.000034981 3 6 0.000041460 -0.000007653 0.000012148 4 1 0.000054839 0.000045301 0.000021981 5 6 -0.000169861 0.000072796 -0.000006604 6 1 -0.000038914 -0.000069658 0.000004511 7 1 0.000096203 -0.000022056 -0.000015408 8 6 -0.000034064 0.000236037 0.000054288 9 1 -0.000036152 -0.000096178 0.000015966 10 1 0.000059713 -0.000106749 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236037 RMS 0.000081554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145430 RMS 0.000058316 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -4.45D-06 DEPred=-4.12D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 1.0091D+00 9.6036D-02 Trust test= 1.08D+00 RLast= 3.20D-02 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 1 -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.01532 0.01885 0.02025 0.02651 Eigenvalues --- 0.04156 0.04597 0.09759 0.12716 0.15949 Eigenvalues --- 0.16024 0.16215 0.16762 0.22009 0.22840 Eigenvalues --- 0.35475 0.36763 0.37107 0.37180 0.37275 Eigenvalues --- 0.37379 0.40746 0.74841 0.78951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-4.08912507D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05885 0.02323 -0.01252 -0.06956 Iteration 1 RMS(Cart)= 0.01279017 RMS(Int)= 0.00007372 Iteration 2 RMS(Cart)= 0.00010960 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06797 0.00014 -0.00001 0.00050 0.00049 2.06846 R2 2.77487 -0.00001 -0.00020 -0.00054 -0.00074 2.77414 R3 2.52344 0.00000 -0.00013 0.00030 0.00017 2.52362 R4 2.06840 0.00003 0.00008 0.00042 0.00050 2.06890 R5 2.52348 -0.00010 -0.00029 0.00004 -0.00024 2.52324 R6 2.04175 -0.00007 -0.00001 -0.00010 -0.00011 2.04164 R7 2.04218 0.00004 -0.00005 0.00002 -0.00004 2.04214 R8 2.04212 0.00003 -0.00019 -0.00036 -0.00055 2.04157 R9 2.04159 0.00000 0.00007 0.00031 0.00038 2.04197 A1 1.99487 0.00005 0.00014 0.00087 0.00101 1.99588 A2 2.10152 -0.00002 -0.00016 -0.00107 -0.00123 2.10030 A3 2.18679 -0.00003 0.00002 0.00020 0.00022 2.18701 A4 1.99462 0.00009 0.00007 0.00094 0.00100 1.99562 A5 2.18694 -0.00005 0.00004 0.00005 0.00007 2.18701 A6 2.10163 -0.00004 -0.00006 -0.00099 -0.00107 2.10056 A7 2.14748 -0.00002 -0.00029 -0.00060 -0.00089 2.14659 A8 2.15999 0.00010 -0.00019 0.00031 0.00011 2.16010 A9 1.97572 -0.00008 0.00049 0.00029 0.00078 1.97650 A10 2.16030 0.00006 -0.00014 0.00039 0.00026 2.16055 A11 2.14650 0.00009 -0.00045 -0.00049 -0.00095 2.14555 A12 1.97639 -0.00015 0.00059 0.00010 0.00069 1.97709 D1 0.04088 0.00003 0.00127 0.02130 0.02256 0.06344 D2 -3.09925 0.00004 0.00136 0.02182 0.02318 -3.07607 D3 -3.09976 0.00004 0.00137 0.02222 0.02358 -3.07618 D4 0.04329 0.00005 0.00146 0.02274 0.02420 0.06749 D5 -3.13979 -0.00001 0.00064 0.00098 0.00162 -3.13817 D6 -0.00043 0.00004 0.00086 0.00187 0.00274 0.00231 D7 0.00080 -0.00002 0.00054 0.00001 0.00055 0.00135 D8 3.14016 0.00003 0.00076 0.00090 0.00166 -3.14136 D9 3.14137 -0.00002 0.00057 -0.00182 -0.00126 3.14012 D10 -0.00003 0.00002 0.00071 0.00003 0.00074 0.00071 D11 0.00132 -0.00001 0.00067 -0.00128 -0.00061 0.00072 D12 -3.14008 0.00002 0.00081 0.00058 0.00139 -3.13869 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.035649 0.001800 NO RMS Displacement 0.012793 0.001200 NO Predicted change in Energy=-2.079463D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898108 1.219430 -0.146794 2 1 0 -1.823024 1.754109 -0.385029 3 6 0 0.328160 1.975185 -0.429918 4 1 0 0.156920 2.997200 -0.783165 5 6 0 1.571556 1.509060 -0.290073 6 1 0 2.449280 2.098961 -0.511100 7 1 0 1.803743 0.510338 0.051178 8 6 0 -0.944116 -0.015435 0.359561 9 1 0 -0.067710 -0.592143 0.617411 10 1 0 -1.870565 -0.536907 0.552894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094582 0.000000 3 C 1.468011 2.162980 0.000000 4 H 2.162989 2.371491 1.094817 0.000000 5 C 2.490713 3.404738 1.335239 2.111610 0.000000 6 H 3.480129 4.288053 2.126279 2.477048 1.080387 7 H 2.800358 3.858845 2.134145 3.097199 1.080652 8 C 1.335441 2.111441 2.490890 3.405008 3.012427 9 H 2.134330 3.096920 2.800854 3.859464 2.815275 10 H 2.126019 2.476028 3.480074 4.287851 4.092037 6 7 8 9 10 6 H 0.000000 7 H 1.804605 0.000000 8 C 4.091927 2.814653 0.000000 9 H 3.853676 2.244643 1.080355 0.000000 10 H 5.171165 3.853438 1.080564 1.804855 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733816 0.578722 -0.013067 2 1 0 -1.184553 1.575400 -0.052791 3 6 0 0.733961 0.578686 0.013160 4 1 0 1.184585 1.575676 0.052816 5 6 0 1.506170 -0.510363 -0.009828 6 1 0 2.585500 -0.466710 0.009593 7 1 0 1.120807 -1.519111 -0.051426 8 6 0 -1.506192 -0.510458 0.009888 9 1 0 -1.121451 -1.519103 0.052010 10 1 0 -2.585623 -0.465674 -0.011121 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7220583 5.8610535 4.5702644 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7016598001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 0.000048 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469070770200E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159814 -0.000212766 0.000032502 2 1 0.000016817 0.000052614 -0.000094883 3 6 0.000020755 0.000299189 -0.000016964 4 1 -0.000044570 -0.000061148 0.000075832 5 6 -0.000031749 -0.000040871 -0.000107164 6 1 0.000057174 -0.000093316 0.000054591 7 1 0.000124447 -0.000004881 0.000011692 8 6 -0.000194113 0.000319070 -0.000091258 9 1 0.000046667 -0.000165618 0.000061195 10 1 0.000164386 -0.000092273 0.000074458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319070 RMS 0.000122834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000203062 RMS 0.000087527 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -4.22D-06 DEPred=-2.08D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 1.0091D+00 1.4119D-01 Trust test= 2.03D+00 RLast= 4.71D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 -1 1 1 -1 0 1 1 1 1 1 1 0 Eigenvalues --- -0.19663 0.00015 0.01544 0.01965 0.02159 Eigenvalues --- 0.02730 0.04585 0.05120 0.08721 0.15641 Eigenvalues --- 0.16022 0.16205 0.16643 0.21996 0.22569 Eigenvalues --- 0.31259 0.36450 0.36759 0.37166 0.37234 Eigenvalues --- 0.37373 0.40823 0.64900 0.76576 Use linear search instead of GDIIS. RFO step: Lambda=-1.96629988D-01 EMin=-1.96629487D-01 I= 1 Eig= -1.97D-01 Dot1= 1.89D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.89D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.62D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12376285 RMS(Int)= 0.01285080 Iteration 2 RMS(Cart)= 0.01451635 RMS(Int)= 0.00128313 Iteration 3 RMS(Cart)= 0.00009859 RMS(Int)= 0.00127964 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00127964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06846 0.00003 0.00000 -0.12282 -0.12282 1.94564 R2 2.77414 0.00015 0.00000 0.16872 0.16872 2.94286 R3 2.52362 -0.00004 0.00000 -0.02761 -0.02761 2.49601 R4 2.06890 -0.00007 0.00000 -0.11099 -0.11099 1.95791 R5 2.52324 0.00018 0.00000 0.13695 0.13695 2.66019 R6 2.04164 -0.00002 0.00000 0.04356 0.04356 2.08519 R7 2.04214 0.00003 0.00000 -0.01548 -0.01548 2.02665 R8 2.04157 0.00014 0.00000 0.09842 0.09842 2.13999 R9 2.04197 -0.00008 0.00000 -0.08235 -0.08235 1.95962 A1 1.99588 -0.00005 0.00000 -0.18178 -0.18178 1.81409 A2 2.10030 0.00011 0.00000 0.22264 0.22264 2.32294 A3 2.18701 -0.00006 0.00000 -0.04085 -0.04086 2.14615 A4 1.99562 -0.00003 0.00000 -0.19254 -0.19254 1.80308 A5 2.18701 -0.00005 0.00000 -0.00466 -0.00467 2.18235 A6 2.10056 0.00009 0.00000 0.19719 0.19717 2.29773 A7 2.14659 0.00008 0.00000 0.13213 0.12998 2.27657 A8 2.16010 0.00008 0.00000 -0.07362 -0.07576 2.08433 A9 1.97650 -0.00016 0.00000 -0.05829 -0.06045 1.91605 A10 2.16055 0.00003 0.00000 -0.06101 -0.06457 2.09598 A11 2.14555 0.00017 0.00000 0.08331 0.07976 2.22530 A12 1.97709 -0.00020 0.00000 -0.02245 -0.02605 1.95103 D1 0.06344 0.00005 0.00000 0.03859 0.03875 0.10219 D2 -3.07607 0.00006 0.00000 0.04542 0.04473 -3.03134 D3 -3.07618 0.00006 0.00000 0.03414 0.03483 -3.04135 D4 0.06749 0.00007 0.00000 0.04096 0.04081 0.10830 D5 -3.13817 0.00000 0.00000 0.02479 0.02436 -3.11381 D6 0.00231 -0.00002 0.00000 -0.14601 -0.14599 -0.14368 D7 0.00135 -0.00001 0.00000 0.02905 0.02903 0.03037 D8 -3.14136 -0.00003 0.00000 -0.14175 -0.14132 3.00051 D9 3.14012 0.00001 0.00000 0.07651 0.07609 -3.06698 D10 0.00071 -0.00001 0.00000 -0.05894 -0.05917 -0.05846 D11 0.00072 0.00002 0.00000 0.08416 0.08439 0.08510 D12 -3.13869 -0.00001 0.00000 -0.05129 -0.05087 3.09363 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.375497 0.001800 NO RMS Displacement 0.124791 0.001200 NO Predicted change in Energy=-3.558800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992135 1.206842 -0.169069 2 1 0 -1.745869 1.846393 -0.457008 3 6 0 0.310681 2.014265 -0.444579 4 1 0 -0.041785 2.947464 -0.724537 5 6 0 1.617627 1.505190 -0.324654 6 1 0 2.594121 2.007097 -0.434741 7 1 0 1.762363 0.503362 0.029689 8 6 0 -0.987556 -0.018470 0.324065 9 1 0 -0.007876 -0.518103 0.594258 10 1 0 -1.803436 -0.574244 0.641543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.029587 0.000000 3 C 1.557295 2.063428 0.000000 4 H 2.059484 2.046420 1.036084 0.000000 5 C 2.631364 3.383348 1.407709 2.234660 0.000000 6 H 3.684050 4.343022 2.283473 2.813587 1.103436 7 H 2.849851 3.787916 2.148287 3.130086 1.072459 8 C 1.320830 2.159359 2.531451 3.284937 3.086965 9 H 2.127644 3.117150 2.755639 3.708170 2.753249 10 H 2.118388 2.658874 3.514189 4.167975 4.118404 6 7 8 9 10 6 H 0.000000 7 H 1.780095 0.000000 8 C 4.184151 2.814431 0.000000 9 H 3.769067 2.120348 1.132435 0.000000 10 H 5.211547 3.774986 1.036985 1.797059 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825510 0.580299 -0.025217 2 1 0 -1.104968 1.569979 -0.075087 3 6 0 0.730123 0.631810 0.024987 4 1 0 0.933108 1.645512 0.093357 5 6 0 1.578067 -0.490630 -0.027588 6 1 0 2.675357 -0.563541 0.063014 7 1 0 1.149944 -1.473576 -0.053984 8 6 0 -1.508234 -0.550202 -0.004106 9 1 0 -0.964965 -1.540037 0.082467 10 1 0 -2.535148 -0.665997 0.081777 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4751026 5.6225643 4.3673572 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1560394604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.000337 0.000138 -0.016702 Ang= -1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737226344671E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.068398318 0.013462146 -0.007157362 2 1 -0.034751602 0.005955021 -0.003489389 3 6 0.051826727 -0.072325018 0.018369916 4 1 0.012754562 0.028000271 -0.009035752 5 6 -0.072842423 0.035380365 0.000930143 6 1 -0.021142616 0.001079758 -0.004167146 7 1 -0.000809871 -0.004751786 -0.001814435 8 6 0.032811837 -0.002260314 0.013414024 9 1 -0.017966321 0.006903000 -0.007329300 10 1 -0.018278611 -0.011443444 0.000279303 ------------------------------------------------------------------- Cartesian Forces: Max 0.072842423 RMS 0.028665014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099906626 RMS 0.021975195 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 15 ITU= 0 1 1 1 -1 1 1 -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99679. Iteration 1 RMS(Cart)= 0.11779605 RMS(Int)= 0.01324123 Iteration 2 RMS(Cart)= 0.01512250 RMS(Int)= 0.00014354 Iteration 3 RMS(Cart)= 0.00017016 RMS(Int)= 0.00000408 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94564 0.03012 0.12243 0.00000 0.12243 2.06807 R2 2.94286 -0.03258 -0.16818 0.00000 -0.16818 2.77468 R3 2.49601 0.00867 0.02752 0.00000 0.02752 2.52353 R4 1.95791 0.02332 0.11063 0.00000 0.11063 2.06855 R5 2.66019 -0.09991 -0.13651 0.00000 -0.13651 2.52367 R6 2.08519 -0.01780 -0.04342 0.00000 -0.04342 2.04178 R7 2.02665 0.00373 0.01543 0.00000 0.01543 2.04209 R8 2.13999 -0.02034 -0.09810 0.00000 -0.09810 2.04189 R9 1.95962 0.02060 0.08209 0.00000 0.08209 2.04171 A1 1.81409 0.01877 0.18120 0.00000 0.18120 1.99529 A2 2.32294 -0.01754 -0.22192 0.00000 -0.22192 2.10101 A3 2.14615 -0.00124 0.04073 0.00000 0.04073 2.18688 A4 1.80308 0.02641 0.19192 0.00000 0.19192 1.99500 A5 2.18235 -0.00973 0.00465 0.00000 0.00465 2.18700 A6 2.29773 -0.01668 -0.19654 0.00000 -0.19654 2.10119 A7 2.27657 -0.01523 -0.12956 0.00000 -0.12956 2.14701 A8 2.08433 0.00660 0.07552 0.00000 0.07553 2.15986 A9 1.91605 0.00903 0.06025 0.00000 0.06026 1.97631 A10 2.09598 0.00349 0.06436 0.00000 0.06437 2.16036 A11 2.22530 -0.00362 -0.07950 0.00000 -0.07949 2.14581 A12 1.95103 0.00104 0.02597 0.00000 0.02598 1.97701 D1 0.10219 0.00031 -0.03862 0.00000 -0.03862 0.06357 D2 -3.03134 0.00060 -0.04458 0.00000 -0.04458 -3.07593 D3 -3.04135 -0.00027 -0.03472 0.00000 -0.03472 -3.07607 D4 0.10830 0.00001 -0.04068 0.00000 -0.04068 0.06762 D5 -3.11381 -0.00311 -0.02428 0.00000 -0.02428 -3.13809 D6 -0.14368 0.00418 0.14552 0.00000 0.14552 0.00184 D7 0.03037 -0.00239 -0.02893 0.00000 -0.02893 0.00144 D8 3.00051 0.00490 0.14087 0.00000 0.14087 3.14137 D9 -3.06698 -0.00263 -0.07584 0.00000 -0.07584 3.14036 D10 -0.05846 0.00246 0.05898 0.00000 0.05898 0.00052 D11 0.08510 -0.00248 -0.08412 0.00000 -0.08412 0.00099 D12 3.09363 0.00261 0.05070 0.00000 0.05070 -3.13885 Item Value Threshold Converged? Maximum Force 0.099907 0.000450 NO RMS Force 0.021975 0.000300 NO Maximum Displacement 0.374101 0.001800 NO RMS Displacement 0.124378 0.001200 NO Predicted change in Energy=-1.157240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898407 1.219328 -0.146929 2 1 0 -1.822814 1.754330 -0.385460 3 6 0 0.328083 1.975283 -0.430040 4 1 0 0.156181 2.997027 -0.783169 5 6 0 1.571699 1.509097 -0.290143 6 1 0 2.449751 2.098784 -0.510803 7 1 0 1.803642 0.510396 0.051252 8 6 0 -0.944216 -0.015464 0.359497 9 1 0 -0.067462 -0.591893 0.617487 10 1 0 -1.870321 -0.537093 0.553275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094373 0.000000 3 C 1.468298 2.162676 0.000000 4 H 2.162677 2.370420 1.094628 0.000000 5 C 2.491165 3.404695 1.335471 2.112038 0.000000 6 H 3.480806 4.288260 2.126793 2.478202 1.080461 7 H 2.800523 3.858663 2.134201 3.097373 1.080626 8 C 1.335395 2.111650 2.491022 3.404654 3.012665 9 H 2.134320 3.097084 2.800743 3.859041 2.815102 10 H 2.126010 2.476712 3.480219 4.287517 4.092157 6 7 8 9 10 6 H 0.000000 7 H 1.804533 0.000000 8 C 4.092247 2.814653 0.000000 9 H 3.853458 2.244258 1.080522 0.000000 10 H 5.171376 3.853215 1.080424 1.804834 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734104 0.578739 -0.013107 2 1 0 -1.184269 1.575444 -0.052878 3 6 0 0.733958 0.578849 0.013192 4 1 0 1.183787 1.575987 0.052946 5 6 0 1.506396 -0.510321 -0.009885 6 1 0 2.585811 -0.467039 0.009799 7 1 0 1.120890 -1.518988 -0.051441 8 6 0 -1.506204 -0.510579 0.009843 9 1 0 -1.120978 -1.519212 0.052097 10 1 0 -2.585524 -0.466323 -0.010788 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7173738 5.8602840 4.5695732 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6995850705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000051 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.000337 -0.000137 0.016651 Ang= 1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469067758585E-01 A.U. after 7 cycles NFock= 6 Conv=0.38D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105236 -0.000129800 -0.000009146 2 1 -0.000089665 0.000049579 -0.000093748 3 6 0.000188716 0.000037410 0.000059109 4 1 0.000015868 0.000011064 0.000049684 5 6 -0.000323393 0.000099100 -0.000116870 6 1 -0.000020370 -0.000097055 0.000044648 7 1 0.000121892 -0.000018389 0.000005002 8 6 -0.000091111 0.000301671 -0.000039025 9 1 -0.000012639 -0.000132837 0.000035308 10 1 0.000105465 -0.000120745 0.000065038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323393 RMS 0.000114829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207946 RMS 0.000077263 Search for a local minimum. Step number 17 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 16 15 17 ITU= 0 0 1 1 1 -1 1 1 -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00097 0.01489 0.01739 0.01934 0.02638 Eigenvalues --- 0.03344 0.04484 0.04605 0.10985 0.15782 Eigenvalues --- 0.16020 0.16207 0.16631 0.21996 0.22464 Eigenvalues --- 0.33064 0.35521 0.36772 0.37196 0.37236 Eigenvalues --- 0.37372 0.40538 0.73214 0.78337 RFO step: Lambda=-9.87426487D-04 EMin=-9.69643441D-04 I= 1 Eig= -9.70D-04 Dot1= -7.94D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.94D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.18D-05. Quartic linear search produced a step of -0.00357. Iteration 1 RMS(Cart)= 0.10790134 RMS(Int)= 0.03553927 Iteration 2 RMS(Cart)= 0.05520947 RMS(Int)= 0.00129321 Iteration 3 RMS(Cart)= 0.00197797 RMS(Int)= 0.00000672 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000667 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06807 0.00012 0.00000 0.00223 0.00223 2.07030 R2 2.77468 -0.00001 0.00000 -0.00152 -0.00153 2.77315 R3 2.52353 -0.00002 0.00000 -0.00042 -0.00042 2.52311 R4 2.06855 -0.00001 0.00000 -0.00040 -0.00040 2.06815 R5 2.52367 -0.00021 0.00000 0.00058 0.00057 2.52425 R6 2.04178 -0.00008 0.00000 -0.00090 -0.00090 2.04087 R7 2.04209 0.00004 0.00000 0.00087 0.00087 2.04295 R8 2.04189 0.00007 0.00000 0.00188 0.00188 2.04377 R9 2.04171 -0.00002 0.00000 -0.00078 -0.00078 2.04092 A1 1.99529 0.00001 0.00000 0.00069 0.00068 1.99597 A2 2.10101 0.00005 0.00000 0.00213 0.00211 2.10312 A3 2.18688 -0.00006 0.00000 -0.00283 -0.00285 2.18403 A4 1.99500 0.00005 0.00000 0.00210 0.00209 1.99709 A5 2.18700 -0.00008 0.00000 -0.00310 -0.00312 2.18388 A6 2.10119 0.00003 0.00000 0.00098 0.00096 2.10215 A7 2.14701 0.00002 0.00000 0.00109 0.00108 2.14810 A8 2.15986 0.00011 0.00000 0.00595 0.00594 2.16581 A9 1.97631 -0.00013 0.00000 -0.00705 -0.00706 1.96925 A10 2.16036 0.00004 0.00000 0.00296 0.00296 2.16331 A11 2.14581 0.00015 0.00000 0.00700 0.00699 2.15281 A12 1.97701 -0.00020 0.00000 -0.00997 -0.00997 1.96705 D1 0.06357 0.00005 0.00000 0.28979 0.28979 0.35336 D2 -3.07593 0.00006 0.00000 0.30008 0.30009 -2.77584 D3 -3.07607 0.00006 0.00000 0.29920 0.29920 -2.77687 D4 0.06762 0.00007 0.00000 0.30950 0.30950 0.37712 D5 -3.13809 -0.00001 0.00000 0.00860 0.00860 -3.12949 D6 0.00184 0.00000 0.00000 0.00342 0.00343 0.00527 D7 0.00144 -0.00002 0.00000 -0.00134 -0.00135 0.00009 D8 3.14137 -0.00002 0.00000 -0.00652 -0.00652 3.13485 D9 3.14036 0.00000 0.00000 -0.00542 -0.00542 3.13494 D10 0.00052 -0.00001 0.00000 0.00262 0.00262 0.00314 D11 0.00099 0.00001 0.00000 0.00546 0.00545 0.00644 D12 -3.13885 0.00000 0.00000 0.01349 0.01349 -3.12536 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.452794 0.001800 NO RMS Displacement 0.160926 0.001200 NO Predicted change in Energy=-2.538987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891890 1.195357 -0.193805 2 1 0 -1.797276 1.663529 -0.595464 3 6 0 0.330837 1.985699 -0.377725 4 1 0 0.158004 3.050813 -0.560499 5 6 0 1.573598 1.496795 -0.349184 6 1 0 2.451309 2.108989 -0.494797 7 1 0 1.811174 0.454472 -0.188357 8 6 0 -0.955527 0.008657 0.414780 9 1 0 -0.100346 -0.498445 0.840443 10 1 0 -1.873746 -0.546069 0.539574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095554 0.000000 3 C 1.467490 2.163346 0.000000 4 H 2.163206 2.397686 1.094416 0.000000 5 C 2.488701 3.383969 1.335775 2.112707 0.000000 6 H 3.478836 4.273060 2.127277 2.480039 1.079983 7 H 2.802765 3.827331 2.138203 3.100395 1.081085 8 C 1.335172 2.113702 2.488271 3.383170 3.032271 9 H 2.136627 3.100892 2.800147 3.824476 2.863264 10 H 2.129426 2.485253 3.480154 4.275013 4.104554 6 7 8 9 10 6 H 0.000000 7 H 1.800308 0.000000 8 C 4.104298 2.866558 0.000000 9 H 3.884910 2.370736 1.081515 0.000000 10 H 5.179321 3.887107 1.080010 1.799372 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730220 0.570422 -0.073482 2 1 0 -1.162226 1.552773 -0.293926 3 6 0 0.729883 0.570462 0.073571 4 1 0 1.162628 1.551547 0.292546 5 6 0 1.515147 -0.502679 -0.053022 6 1 0 2.588855 -0.463577 0.056444 7 1 0 1.152787 -1.495021 -0.282581 8 6 0 -1.515260 -0.502110 0.053291 9 1 0 -1.150084 -1.494406 0.280599 10 1 0 -2.589260 -0.467890 -0.055223 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8941408 5.7866106 4.5755574 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6557150421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000434 -0.000032 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467169167011E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001156371 -0.000928107 0.000173943 2 1 0.000466294 -0.000206775 -0.000061318 3 6 0.001967065 -0.000298646 0.000007077 4 1 -0.000202883 0.000103042 0.000308498 5 6 -0.000821513 -0.000100052 -0.000330044 6 1 0.000065662 0.000338464 -0.000009561 7 1 -0.000701909 0.000172995 0.000105969 8 6 0.000694322 -0.000025891 0.000341049 9 1 0.000065034 0.000616053 -0.000275939 10 1 -0.000375700 0.000328918 -0.000259675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967065 RMS 0.000560377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001511821 RMS 0.000461922 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 1 1 1 -1 1 1 -1 0 1 1 1 1 1 1 0 Eigenvalues --- -0.00110 0.01010 0.01618 0.01926 0.02377 Eigenvalues --- 0.02673 0.04321 0.04604 0.10835 0.15707 Eigenvalues --- 0.16019 0.16202 0.16567 0.21857 0.22000 Eigenvalues --- 0.33037 0.35239 0.36769 0.37196 0.37234 Eigenvalues --- 0.37372 0.40510 0.73211 0.76893 Use linear search instead of GDIIS. RFO step: Lambda=-1.47520776D-03 EMin=-1.10149856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12643042 RMS(Int)= 0.09857518 Iteration 2 RMS(Cart)= 0.10864322 RMS(Int)= 0.02882155 Iteration 3 RMS(Cart)= 0.04481730 RMS(Int)= 0.00080171 Iteration 4 RMS(Cart)= 0.00104377 RMS(Int)= 0.00015718 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00015718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07030 -0.00045 0.00000 -0.03397 -0.03397 2.03632 R2 2.77315 0.00036 0.00000 0.03513 0.03513 2.80829 R3 2.52311 -0.00092 0.00000 0.00090 0.00090 2.52401 R4 2.06815 0.00008 0.00000 0.00019 0.00019 2.06833 R5 2.52425 -0.00151 0.00000 -0.02037 -0.02037 2.50388 R6 2.04087 0.00025 0.00000 0.01609 0.01609 2.05696 R7 2.04295 -0.00031 0.00000 -0.01955 -0.01955 2.02341 R8 2.04377 -0.00035 0.00000 -0.02506 -0.02506 2.01870 R9 2.04092 0.00012 0.00000 0.00610 0.00610 2.04702 A1 1.99597 0.00019 0.00000 -0.01421 -0.01426 1.98171 A2 2.10312 0.00041 0.00000 0.02023 0.02018 2.12331 A3 2.18403 -0.00060 0.00000 -0.00584 -0.00589 2.17815 A4 1.99709 0.00010 0.00000 -0.03159 -0.03160 1.96549 A5 2.18388 -0.00062 0.00000 -0.00066 -0.00067 2.18321 A6 2.10215 0.00052 0.00000 0.03216 0.03214 2.13429 A7 2.14810 0.00013 0.00000 -0.02540 -0.02546 2.12263 A8 2.16581 -0.00073 0.00000 -0.08920 -0.08927 2.07654 A9 1.96925 0.00061 0.00000 0.11476 0.11469 2.08394 A10 2.16331 -0.00042 0.00000 -0.05360 -0.05408 2.10923 A11 2.15281 -0.00035 0.00000 -0.10577 -0.10624 2.04656 A12 1.96705 0.00077 0.00000 0.15908 0.15860 2.12565 D1 0.35336 0.00025 0.00000 0.48626 0.48624 0.83960 D2 -2.77584 0.00020 0.00000 0.49459 0.49442 -2.28142 D3 -2.77687 0.00024 0.00000 0.46744 0.46760 -2.30927 D4 0.37712 0.00018 0.00000 0.47576 0.47578 0.85289 D5 -3.12949 0.00002 0.00000 0.06967 0.06957 -3.05992 D6 0.00527 0.00001 0.00000 0.01419 0.01412 0.01939 D7 0.00009 0.00003 0.00000 0.08935 0.08942 0.08951 D8 3.13485 0.00002 0.00000 0.03387 0.03397 -3.11436 D9 3.13494 0.00007 0.00000 0.00989 0.00982 -3.13843 D10 0.00314 -0.00006 0.00000 -0.01293 -0.01300 -0.00986 D11 0.00644 0.00002 0.00000 0.01912 0.01919 0.02563 D12 -3.12536 -0.00011 0.00000 -0.00370 -0.00363 -3.12899 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.737029 0.001800 NO RMS Displacement 0.270751 0.001200 NO Predicted change in Energy=-1.331644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852726 1.117919 -0.230121 2 1 0 -1.649624 1.470872 -0.863799 3 6 0 0.370922 1.958996 -0.291043 4 1 0 0.153243 3.026733 -0.188497 5 6 0 1.601160 1.501779 -0.472917 6 1 0 2.459462 2.170430 -0.505397 7 1 0 1.752249 0.447010 -0.578375 8 6 0 -0.986338 0.019716 0.518248 9 1 0 -0.217004 -0.277443 1.197207 10 1 0 -1.925207 -0.516215 0.449661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077576 0.000000 3 C 1.486081 2.156136 0.000000 4 H 2.158073 2.475292 1.094515 0.000000 5 C 2.495568 3.274346 1.324995 2.121991 0.000000 6 H 3.486279 4.183589 2.110130 2.480388 1.088499 7 H 2.712434 3.564057 2.068025 3.060032 1.070741 8 C 1.335649 2.110890 2.501582 3.292460 3.142303 9 H 2.094861 3.058881 2.749946 3.602061 3.043134 10 H 2.069472 2.397840 3.456519 4.156885 4.166380 6 7 8 9 10 6 H 0.000000 7 H 1.864310 0.000000 8 C 4.188908 2.980775 0.000000 9 H 4.006795 2.748724 1.068252 0.000000 10 H 5.230250 3.938064 1.083237 1.879839 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723247 0.522933 -0.157704 2 1 0 -1.052276 1.424671 -0.647376 3 6 0 0.727427 0.517984 0.164718 4 1 0 1.052811 1.441024 0.654703 5 6 0 1.567086 -0.467334 -0.117655 6 1 0 2.621272 -0.412455 0.147879 7 1 0 1.193554 -1.342502 -0.608616 8 6 0 -1.566960 -0.477347 0.109779 9 1 0 -1.244293 -1.333524 0.661149 10 1 0 -2.596904 -0.354628 -0.202564 --------------------------------------------------------------------- Rotational constants (GHZ): 22.4058654 5.4238416 4.5771911 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6122093226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000253 0.004039 0.001152 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.497494457759E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015984833 0.003683783 -0.000568857 2 1 -0.005551613 0.002344072 -0.005496078 3 6 -0.021742190 0.005058878 0.004134050 4 1 0.000992139 0.000473979 0.000293377 5 6 0.002609378 0.002860948 0.001573704 6 1 -0.000643802 -0.007017316 -0.001444565 7 1 0.010051861 -0.005148730 -0.001730247 8 6 -0.005969920 0.014207142 -0.007904742 9 1 0.000308568 -0.009390830 0.003619933 10 1 0.003960746 -0.007071925 0.007523425 ------------------------------------------------------------------- Cartesian Forces: Max 0.021742190 RMS 0.007248091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014588703 RMS 0.005429205 Search for a local minimum. Step number 19 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 19 18 DE= 3.03D-03 DEPred=-1.33D-03 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.00D+00 DXMaxT set to 3.00D-01 ITU= -1 0 0 0 1 1 1 -1 1 1 -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88695. Iteration 1 RMS(Cart)= 0.12342578 RMS(Int)= 0.08007554 Iteration 2 RMS(Cart)= 0.10916391 RMS(Int)= 0.01129624 Iteration 3 RMS(Cart)= 0.01642221 RMS(Int)= 0.00012590 Iteration 4 RMS(Cart)= 0.00018125 RMS(Int)= 0.00001601 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03632 0.00811 0.03013 0.00000 0.03013 2.06646 R2 2.80829 -0.00944 -0.03116 0.00000 -0.03116 2.77713 R3 2.52401 0.00384 -0.00080 0.00000 -0.00080 2.52321 R4 2.06833 0.00029 -0.00017 0.00000 -0.00017 2.06817 R5 2.50388 0.01459 0.01807 0.00000 0.01807 2.52195 R6 2.05696 -0.00478 -0.01427 0.00000 -0.01427 2.04269 R7 2.02341 0.00666 0.01734 0.00000 0.01734 2.04075 R8 2.01870 0.00514 0.02223 0.00000 0.02223 2.04093 R9 2.04702 -0.00041 -0.00541 0.00000 -0.00541 2.04161 A1 1.98171 0.00114 0.01265 0.00000 0.01266 1.99436 A2 2.12331 0.00160 -0.01790 0.00000 -0.01790 2.10541 A3 2.17815 -0.00274 0.00522 0.00000 0.00523 2.18337 A4 1.96549 0.00258 0.02803 0.00000 0.02803 1.99352 A5 2.18321 -0.00302 0.00059 0.00000 0.00059 2.18381 A6 2.13429 0.00044 -0.02851 0.00000 -0.02851 2.10579 A7 2.12263 0.00103 0.02259 0.00000 0.02259 2.14522 A8 2.07654 0.00888 0.07917 0.00000 0.07918 2.15572 A9 2.08394 -0.00990 -0.10173 0.00000 -0.10172 1.98222 A10 2.10923 0.00364 0.04797 0.00000 0.04802 2.15725 A11 2.04656 0.00959 0.09423 0.00000 0.09428 2.14085 A12 2.12565 -0.01305 -0.14067 0.00000 -0.14062 1.98503 D1 0.83960 -0.00025 -0.43127 0.00000 -0.43127 0.40833 D2 -2.28142 -0.00030 -0.43852 0.00000 -0.43850 -2.71993 D3 -2.30927 0.00016 -0.41474 0.00000 -0.41476 -2.72403 D4 0.85289 0.00011 -0.42199 0.00000 -0.42199 0.43090 D5 -3.05992 -0.00242 -0.06170 0.00000 -0.06169 -3.12161 D6 0.01939 0.00038 -0.01253 0.00000 -0.01252 0.00687 D7 0.08951 -0.00286 -0.07931 0.00000 -0.07932 0.01019 D8 -3.11436 -0.00007 -0.03013 0.00000 -0.03014 3.13868 D9 -3.13843 -0.00075 -0.00871 0.00000 -0.00870 3.13606 D10 -0.00986 0.00020 0.01153 0.00000 0.01154 0.00168 D11 0.02563 -0.00083 -0.01702 0.00000 -0.01703 0.00860 D12 -3.12899 0.00013 0.00322 0.00000 0.00322 -3.12578 Item Value Threshold Converged? Maximum Force 0.014589 0.000450 NO RMS Force 0.005429 0.000300 NO Maximum Displacement 0.650398 0.001800 NO RMS Displacement 0.240401 0.001200 NO Predicted change in Energy=-1.441004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888637 1.187927 -0.197797 2 1 0 -1.785175 1.643648 -0.627130 3 6 0 0.334688 1.984138 -0.368743 4 1 0 0.156997 3.053455 -0.519600 5 6 0 1.576233 1.494658 -0.364586 6 1 0 2.452102 2.113763 -0.498770 7 1 0 1.803709 0.447055 -0.234199 8 6 0 -0.957077 0.010430 0.428019 9 1 0 -0.106629 -0.474162 0.884465 10 1 0 -1.880073 -0.541114 0.533307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093522 0.000000 3 C 1.469592 2.162526 0.000000 4 H 2.162661 2.402322 1.094427 0.000000 5 C 2.489475 3.374936 1.334557 2.113790 0.000000 6 H 3.479697 4.265208 2.125359 2.480114 1.080945 7 H 2.792658 3.803461 2.130434 3.096197 1.079916 8 C 1.335226 2.113406 2.489781 3.376261 3.041186 9 H 2.131987 3.096378 2.794375 3.805914 2.875484 10 H 2.122980 2.475642 3.477896 4.263707 4.110551 6 7 8 9 10 6 H 0.000000 7 H 1.807851 0.000000 8 C 4.111623 2.872475 0.000000 9 H 3.893302 2.397800 1.080016 0.000000 10 H 5.184718 3.890475 1.080375 1.809115 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729932 0.566525 -0.083164 2 1 0 -1.153097 1.542600 -0.336141 3 6 0 0.730101 0.566169 0.084176 4 1 0 1.153470 1.543636 0.335351 5 6 0 1.519357 -0.500108 -0.061323 6 1 0 2.592011 -0.458575 0.065691 7 1 0 1.153050 -1.481935 -0.322192 8 6 0 -1.519393 -0.500705 0.060364 9 1 0 -1.155293 -1.482008 0.326651 10 1 0 -2.590938 -0.455003 -0.069683 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0160212 5.7558755 4.5759734 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6551320331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000188 0.000117 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000195 -0.003923 -0.001037 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466683519105E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000828277 -0.000438997 -0.000194079 2 1 -0.000293720 0.000152887 -0.000471089 3 6 -0.000743507 0.000260893 0.000251834 4 1 -0.000049831 0.000129367 0.000297923 5 6 -0.000452335 0.000202701 -0.000152188 6 1 -0.000038307 -0.000528092 0.000016282 7 1 0.000517862 -0.000334786 0.000053442 8 6 -0.000102574 0.001640566 -0.000176211 9 1 -0.000003263 -0.000534689 0.000005655 10 1 0.000337399 -0.000549849 0.000368431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640566 RMS 0.000467038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913793 RMS 0.000422841 Search for a local minimum. Step number 20 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 20 ITU= 0 -1 0 0 0 1 1 1 -1 1 1 -1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.01559 0.01891 0.02023 0.02641 Eigenvalues --- 0.04228 0.04592 0.09551 0.10942 0.15903 Eigenvalues --- 0.16030 0.16203 0.16681 0.21981 0.22021 Eigenvalues --- 0.33660 0.36265 0.36792 0.37210 0.37235 Eigenvalues --- 0.37375 0.42582 0.73498 0.79663 RFO step: Lambda=-1.88388274D-04 EMin= 9.30928623D-04 Quartic linear search produced a step of 0.02011. Iteration 1 RMS(Cart)= 0.09830150 RMS(Int)= 0.00425569 Iteration 2 RMS(Cart)= 0.00652063 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06646 0.00049 -0.00008 -0.00013 -0.00021 2.06625 R2 2.77713 -0.00084 0.00008 0.00160 0.00168 2.77881 R3 2.52321 -0.00041 0.00000 -0.00218 -0.00218 2.52103 R4 2.06817 0.00009 0.00000 -0.00006 -0.00006 2.06811 R5 2.52195 0.00027 -0.00005 -0.00180 -0.00184 2.52010 R6 2.04269 -0.00034 0.00004 0.00007 0.00011 2.04280 R7 2.04075 0.00044 -0.00004 0.00026 0.00022 2.04096 R8 2.04093 0.00024 -0.00006 0.00047 0.00041 2.04134 R9 2.04161 0.00003 0.00001 -0.00031 -0.00030 2.04131 A1 1.99436 0.00033 -0.00003 0.00063 0.00059 1.99495 A2 2.10541 0.00054 0.00005 0.00763 0.00767 2.11308 A3 2.18337 -0.00087 -0.00001 -0.00832 -0.00834 2.17503 A4 1.99352 0.00041 -0.00007 0.00061 0.00054 1.99405 A5 2.18381 -0.00091 0.00000 -0.00835 -0.00836 2.17545 A6 2.10579 0.00051 0.00007 0.00772 0.00779 2.11358 A7 2.14522 0.00026 -0.00006 0.00272 0.00267 2.14789 A8 2.15572 0.00031 -0.00020 -0.00138 -0.00158 2.15414 A9 1.98222 -0.00057 0.00026 -0.00136 -0.00110 1.98112 A10 2.15725 0.00005 -0.00012 -0.00234 -0.00246 2.15479 A11 2.14085 0.00073 -0.00024 0.00352 0.00328 2.14412 A12 1.98503 -0.00078 0.00036 -0.00118 -0.00082 1.98420 D1 0.40833 0.00020 0.00111 0.17972 0.18083 0.58916 D2 -2.71993 0.00017 0.00112 0.18188 0.18301 -2.53691 D3 -2.72403 0.00026 0.00106 0.18689 0.18795 -2.53608 D4 0.43090 0.00023 0.00108 0.18905 0.19012 0.62103 D5 -3.12161 -0.00018 0.00016 0.00039 0.00056 -3.12106 D6 0.00687 0.00004 0.00003 0.00046 0.00050 0.00737 D7 0.01019 -0.00024 0.00020 -0.00725 -0.00705 0.00314 D8 3.13868 -0.00002 0.00008 -0.00718 -0.00711 3.13157 D9 3.13606 -0.00003 0.00002 -0.00227 -0.00225 3.13380 D10 0.00168 -0.00001 -0.00003 0.00004 0.00001 0.00168 D11 0.00860 -0.00007 0.00004 0.00008 0.00013 0.00873 D12 -3.12578 -0.00005 -0.00001 0.00239 0.00239 -3.12339 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.279782 0.001800 NO RMS Displacement 0.098505 0.001200 NO Predicted change in Energy=-1.071570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879670 1.168300 -0.225558 2 1 0 -1.746305 1.580462 -0.749598 3 6 0 0.338707 1.984183 -0.336053 4 1 0 0.155526 3.062376 -0.376693 5 6 0 1.576694 1.492837 -0.402446 6 1 0 2.454980 2.116886 -0.490423 7 1 0 1.799236 0.436176 -0.382254 8 6 0 -0.968410 0.027722 0.460702 9 1 0 -0.142820 -0.404361 1.007153 10 1 0 -1.881802 -0.544784 0.530134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093412 0.000000 3 C 1.470482 2.163628 0.000000 4 H 2.163792 2.439690 1.094398 0.000000 5 C 2.484017 3.342232 1.333582 2.117507 0.000000 6 H 3.477048 4.243314 2.126041 2.488851 1.081001 7 H 2.781564 3.743687 2.128757 3.098183 1.080030 8 C 1.334071 2.116825 2.484173 3.342691 3.060905 9 H 2.129739 3.097879 2.782303 3.744636 2.922851 10 H 2.123675 2.484500 3.475143 4.240830 4.121020 6 7 8 9 10 6 H 0.000000 7 H 1.807342 0.000000 8 C 4.121753 2.921861 0.000000 9 H 3.917650 2.531508 1.080233 0.000000 10 H 5.189769 3.917241 1.080217 1.808680 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725245 0.555095 -0.121270 2 1 0 -1.121519 1.508845 -0.480266 3 6 0 0.725126 0.555139 0.121092 4 1 0 1.120612 1.509825 0.481468 5 6 0 1.528182 -0.489449 -0.084766 6 1 0 2.593578 -0.458909 0.095682 7 1 0 1.181038 -1.442896 -0.454761 8 6 0 -1.528040 -0.490336 0.084501 9 1 0 -1.181162 -1.443725 0.455483 10 1 0 -2.592688 -0.455826 -0.094948 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2520461 5.6790759 4.5975711 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6379877236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000008 0.001127 -0.000093 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465117352965E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000629993 0.000413211 -0.000114326 2 1 -0.000181836 0.000011104 -0.000468490 3 6 -0.001099486 0.000421439 0.000077812 4 1 0.000043254 -0.000066819 0.000291223 5 6 0.000203709 0.000242424 -0.000189226 6 1 -0.000163208 -0.000453016 -0.000026061 7 1 0.000452386 -0.000416823 0.000102887 8 6 -0.000184655 0.000832264 -0.000064670 9 1 0.000059551 -0.000528798 0.000077381 10 1 0.000240292 -0.000454987 0.000313470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099486 RMS 0.000385477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694316 RMS 0.000340969 Search for a local minimum. Step number 21 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 18 20 21 DE= -1.57D-04 DEPred=-1.07D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D-01 1.1148D+00 Trust test= 1.46D+00 RLast= 3.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 -1 0 0 0 1 1 1 -1 1 1 -1 0 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00052 0.01598 0.01894 0.02027 0.02639 Eigenvalues --- 0.04248 0.04592 0.09439 0.10978 0.15969 Eigenvalues --- 0.16030 0.16205 0.16674 0.21420 0.21999 Eigenvalues --- 0.33548 0.36434 0.36800 0.37232 0.37252 Eigenvalues --- 0.37399 0.42513 0.73485 0.81632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-1.18122139D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40609 -1.40609 Iteration 1 RMS(Cart)= 0.10446009 RMS(Int)= 0.02777955 Iteration 2 RMS(Cart)= 0.04448082 RMS(Int)= 0.00074525 Iteration 3 RMS(Cart)= 0.00100334 RMS(Int)= 0.00000562 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06625 0.00037 -0.00029 0.00041 0.00012 2.06637 R2 2.77881 -0.00064 0.00237 -0.00104 0.00133 2.78013 R3 2.52103 0.00029 -0.00307 0.00144 -0.00163 2.51940 R4 2.06811 -0.00008 -0.00008 -0.00102 -0.00110 2.06701 R5 2.52010 0.00069 -0.00259 0.00104 -0.00155 2.51855 R6 2.04280 -0.00039 0.00015 -0.00114 -0.00099 2.04180 R7 2.04096 0.00050 0.00030 0.00125 0.00156 2.04252 R8 2.04134 0.00030 0.00058 0.00103 0.00161 2.04295 R9 2.04131 0.00006 -0.00042 0.00005 -0.00037 2.04094 A1 1.99495 0.00023 0.00082 0.00053 0.00134 1.99629 A2 2.11308 0.00033 0.01079 0.00089 0.01167 2.12475 A3 2.17503 -0.00056 -0.01173 -0.00120 -0.01294 2.16210 A4 1.99405 0.00030 0.00075 0.00092 0.00167 1.99572 A5 2.17545 -0.00057 -0.01175 -0.00114 -0.01289 2.16256 A6 2.11358 0.00028 0.01095 0.00026 0.01121 2.12479 A7 2.14789 0.00014 0.00375 0.00042 0.00416 2.15205 A8 2.15414 0.00029 -0.00222 0.00146 -0.00077 2.15338 A9 1.98112 -0.00042 -0.00155 -0.00186 -0.00340 1.97772 A10 2.15479 0.00012 -0.00346 0.00127 -0.00219 2.15260 A11 2.14412 0.00055 0.00461 0.00247 0.00708 2.15120 A12 1.98420 -0.00067 -0.00115 -0.00372 -0.00487 1.97933 D1 0.58916 0.00021 0.25427 0.02549 0.27976 0.86893 D2 -2.53691 0.00015 0.25733 0.02321 0.28054 -2.25638 D3 -2.53608 0.00011 0.26427 0.00918 0.27346 -2.26263 D4 0.62103 0.00006 0.26733 0.00690 0.27423 0.89525 D5 -3.12106 -0.00024 0.00078 -0.01127 -0.01049 -3.13154 D6 0.00737 -0.00001 0.00070 -0.00941 -0.00871 -0.00134 D7 0.00314 -0.00015 -0.00992 0.00607 -0.00384 -0.00070 D8 3.13157 0.00009 -0.01000 0.00794 -0.00207 3.12950 D9 3.13380 -0.00002 -0.00317 -0.00442 -0.00760 3.12620 D10 0.00168 -0.00007 0.00001 -0.00678 -0.00677 -0.00509 D11 0.00873 -0.00008 0.00018 -0.00686 -0.00667 0.00206 D12 -3.12339 -0.00013 0.00336 -0.00921 -0.00584 -3.12923 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.405098 0.001800 NO RMS Displacement 0.146209 0.001200 NO Predicted change in Energy=-9.030963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860406 1.137129 -0.257954 2 1 0 -1.661868 1.478077 -0.919091 3 6 0 0.347765 1.976144 -0.285503 4 1 0 0.156567 3.046169 -0.163338 5 6 0 1.579861 1.499745 -0.462233 6 1 0 2.459329 2.126579 -0.494543 7 1 0 1.797810 0.449658 -0.596622 8 6 0 -0.996130 0.054580 0.508280 9 1 0 -0.224679 -0.300164 1.177431 10 1 0 -1.892113 -0.548122 0.528540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093476 0.000000 3 C 1.471184 2.165209 0.000000 4 H 2.165090 2.517296 1.093816 0.000000 5 C 2.475505 3.273836 1.332761 2.122859 0.000000 6 H 3.472121 4.193455 2.127212 2.501611 1.080475 7 H 2.766483 3.623673 2.128283 3.102142 1.080854 8 C 1.333210 2.122956 2.475592 3.275574 3.109040 9 H 2.128448 3.102106 2.765764 3.625045 3.030600 10 H 2.126749 2.500826 3.471547 4.194604 4.150903 6 7 8 9 10 6 H 0.000000 7 H 1.805572 0.000000 8 C 4.151991 3.030346 0.000000 9 H 3.986035 2.792841 1.081084 0.000000 10 H 5.209200 3.984606 1.080021 1.806344 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714422 0.531027 -0.174623 2 1 0 -1.052069 1.433700 -0.691214 3 6 0 0.714457 0.530329 0.175642 4 1 0 1.053474 1.435056 0.688448 5 6 0 1.550236 -0.466808 -0.113220 6 1 0 2.601321 -0.451123 0.136583 7 1 0 1.246381 -1.367049 -0.628471 8 6 0 -1.550573 -0.466795 0.112871 9 1 0 -1.246741 -1.366118 0.630218 10 1 0 -2.600553 -0.450984 -0.139589 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8457177 5.5063684 4.6260846 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5810506023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000087 0.003535 0.000083 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464795400640E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014538 -0.000518463 0.000130474 2 1 -0.000085161 0.000049482 0.000067190 3 6 -0.000158365 0.000395999 -0.000201559 4 1 0.000085123 -0.000078685 0.000055236 5 6 0.000354272 0.000281047 -0.000149667 6 1 -0.000151142 -0.000119047 0.000053056 7 1 0.000126844 -0.000188561 0.000148377 8 6 -0.000230403 0.000497554 -0.000081713 9 1 0.000022959 -0.000231665 -0.000067220 10 1 0.000050410 -0.000087662 0.000045827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518463 RMS 0.000204777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378422 RMS 0.000156013 Search for a local minimum. Step number 22 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 DE= -3.22D-05 DEPred=-9.03D-05 R= 3.56D-01 Trust test= 3.56D-01 RLast= 5.55D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 -1 0 0 0 1 1 1 -1 1 1 -1 0 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00087 0.01628 0.01895 0.02006 0.02640 Eigenvalues --- 0.04236 0.04582 0.08642 0.10868 0.15921 Eigenvalues --- 0.16034 0.16214 0.16686 0.21496 0.22001 Eigenvalues --- 0.33597 0.36074 0.36858 0.37196 0.37232 Eigenvalues --- 0.37372 0.42007 0.73561 0.80024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-3.21580192D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66393 0.20064 0.13543 Iteration 1 RMS(Cart)= 0.06780962 RMS(Int)= 0.00188696 Iteration 2 RMS(Cart)= 0.00267796 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06637 0.00004 -0.00001 0.00066 0.00065 2.06702 R2 2.78013 0.00038 -0.00067 -0.00012 -0.00079 2.77934 R3 2.51940 -0.00019 0.00084 -0.00047 0.00037 2.51977 R4 2.06701 -0.00009 0.00038 -0.00025 0.00013 2.06714 R5 2.51855 0.00031 0.00077 0.00047 0.00124 2.51980 R6 2.04180 -0.00019 0.00032 -0.00073 -0.00041 2.04140 R7 2.04252 0.00019 -0.00055 0.00082 0.00027 2.04279 R8 2.04295 0.00005 -0.00060 0.00063 0.00004 2.04299 R9 2.04094 0.00001 0.00017 -0.00009 0.00007 2.04102 A1 1.99629 -0.00012 -0.00053 0.00018 -0.00035 1.99594 A2 2.12475 -0.00018 -0.00496 -0.00005 -0.00501 2.11974 A3 2.16210 0.00029 0.00548 -0.00015 0.00532 2.16742 A4 1.99572 -0.00004 -0.00063 0.00080 0.00017 1.99589 A5 2.16256 0.00022 0.00546 -0.00047 0.00500 2.16755 A6 2.12479 -0.00017 -0.00482 -0.00029 -0.00512 2.11967 A7 2.15205 -0.00005 -0.00176 0.00077 -0.00099 2.15106 A8 2.15338 0.00010 0.00047 0.00187 0.00234 2.15571 A9 1.97772 -0.00005 0.00129 -0.00261 -0.00132 1.97639 A10 2.15260 0.00012 0.00107 0.00144 0.00250 2.15511 A11 2.15120 0.00005 -0.00282 0.00262 -0.00020 2.15100 A12 1.97933 -0.00017 0.00175 -0.00402 -0.00227 1.97706 D1 0.86893 -0.00008 -0.11851 -0.00576 -0.12427 0.74466 D2 -2.25638 -0.00018 -0.11906 -0.00866 -0.12772 -2.38410 D3 -2.26263 -0.00001 -0.11735 -0.00316 -0.12051 -2.38314 D4 0.89525 -0.00011 -0.11791 -0.00606 -0.12397 0.77129 D5 -3.13154 -0.00012 0.00345 -0.00467 -0.00123 -3.13277 D6 -0.00134 0.00007 0.00286 0.00011 0.00297 0.00162 D7 -0.00070 -0.00020 0.00225 -0.00745 -0.00520 -0.00591 D8 3.12950 -0.00001 0.00166 -0.00267 -0.00101 3.12849 D9 3.12620 0.00009 0.00286 0.00034 0.00320 3.12940 D10 -0.00509 -0.00010 0.00227 -0.00253 -0.00025 -0.00534 D11 0.00206 -0.00001 0.00222 -0.00277 -0.00054 0.00151 D12 -3.12923 -0.00021 0.00164 -0.00564 -0.00400 -3.13323 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.189969 0.001800 NO RMS Displacement 0.067631 0.001200 NO Predicted change in Energy=-2.588659D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870778 1.152873 -0.245133 2 1 0 -1.704945 1.526106 -0.846215 3 6 0 0.342179 1.982166 -0.309612 4 1 0 0.155783 3.058843 -0.258542 5 6 0 1.577114 1.495107 -0.434974 6 1 0 2.456986 2.119252 -0.491796 7 1 0 1.798769 0.438846 -0.496095 8 6 0 -0.982071 0.043889 0.486807 9 1 0 -0.182235 -0.349737 1.098448 10 1 0 -1.884667 -0.547549 0.532079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093817 0.000000 3 C 1.470765 2.164867 0.000000 4 H 2.164885 2.481320 1.093885 0.000000 5 C 2.478979 3.307868 1.333419 2.120514 0.000000 6 H 3.474010 4.218899 2.127062 2.496553 1.080260 7 H 2.774761 3.685205 2.130321 3.101647 1.080997 8 C 1.333405 2.120486 2.478879 3.307598 3.083041 9 H 2.130057 3.101475 2.774061 3.684304 2.974919 10 H 2.126844 2.496405 3.473722 4.218362 4.134194 6 7 8 9 10 6 H 0.000000 7 H 1.804725 0.000000 8 C 4.134237 2.975762 0.000000 9 H 3.948452 2.662482 1.081103 0.000000 10 H 5.197124 3.949407 1.080059 1.805042 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719836 0.543652 -0.150947 2 1 0 -1.087174 1.471947 -0.597901 3 6 0 0.719653 0.543750 0.150749 4 1 0 1.086678 1.471876 0.598475 5 6 0 1.538209 -0.478173 -0.101531 6 1 0 2.596020 -0.457485 0.116578 7 1 0 1.213146 -1.406752 -0.549445 8 6 0 -1.538137 -0.478407 0.101537 9 1 0 -1.212096 -1.406892 0.549195 10 1 0 -2.595909 -0.457635 -0.115750 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5069272 5.5969662 4.6153075 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6098543202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000055 -0.001958 -0.000092 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464525440236E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019712 0.000078052 -0.000052433 2 1 0.000002117 -0.000000720 0.000004503 3 6 -0.000032008 0.000015704 0.000053364 4 1 0.000004456 -0.000035454 -0.000030867 5 6 0.000098470 0.000067554 0.000056434 6 1 -0.000051233 -0.000010078 -0.000014177 7 1 -0.000059078 -0.000061292 -0.000039699 8 6 0.000042201 -0.000045499 -0.000015172 9 1 0.000005026 0.000023667 0.000027435 10 1 -0.000029665 -0.000031935 0.000010613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098470 RMS 0.000041725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078389 RMS 0.000037535 Search for a local minimum. Step number 23 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 DE= -2.70D-05 DEPred=-2.59D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4603D-01 Trust test= 1.04D+00 RLast= 2.49D-01 DXMaxT set to 7.46D-01 ITU= 1 0 1 0 -1 0 0 0 1 1 1 -1 1 1 -1 0 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00085 0.01625 0.01895 0.02051 0.02640 Eigenvalues --- 0.04231 0.04644 0.08802 0.10876 0.15913 Eigenvalues --- 0.16037 0.16209 0.16721 0.21549 0.21995 Eigenvalues --- 0.33596 0.35988 0.36821 0.37113 0.37232 Eigenvalues --- 0.37355 0.41950 0.73651 0.79991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-1.06703666D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87716 0.10910 -0.01431 0.02805 Iteration 1 RMS(Cart)= 0.00308009 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06702 0.00000 -0.00008 0.00004 -0.00004 2.06698 R2 2.77934 -0.00005 0.00003 0.00003 0.00007 2.77941 R3 2.51977 0.00006 0.00004 0.00000 0.00004 2.51981 R4 2.06714 -0.00004 0.00000 -0.00011 -0.00011 2.06703 R5 2.51980 -0.00001 -0.00008 0.00008 0.00000 2.51980 R6 2.04140 -0.00005 0.00006 -0.00020 -0.00014 2.04126 R7 2.04279 0.00005 -0.00006 0.00020 0.00014 2.04293 R8 2.04299 0.00001 -0.00004 0.00007 0.00003 2.04302 R9 2.04102 0.00004 0.00000 0.00008 0.00009 2.04110 A1 1.99594 0.00003 0.00001 0.00009 0.00010 1.99604 A2 2.11974 0.00003 0.00024 0.00006 0.00030 2.12005 A3 2.16742 -0.00007 -0.00024 -0.00016 -0.00040 2.16702 A4 1.99589 0.00004 -0.00006 0.00018 0.00012 1.99601 A5 2.16755 -0.00008 -0.00020 -0.00026 -0.00046 2.16710 A6 2.11967 0.00004 0.00026 0.00008 0.00033 2.12000 A7 2.15106 0.00002 -0.00001 0.00013 0.00012 2.15118 A8 2.15571 -0.00008 -0.00023 -0.00030 -0.00053 2.15519 A9 1.97639 0.00006 0.00024 0.00016 0.00040 1.97680 A10 2.15511 -0.00003 -0.00021 -0.00005 -0.00025 2.15485 A11 2.15100 0.00003 -0.00016 0.00034 0.00018 2.15118 A12 1.97706 0.00000 0.00037 -0.00030 0.00007 1.97713 D1 0.74466 0.00000 0.00635 -0.00114 0.00520 0.74986 D2 -2.38410 0.00002 0.00670 -0.00096 0.00574 -2.37836 D3 -2.38314 -0.00001 0.00577 -0.00095 0.00482 -2.37832 D4 0.77129 0.00001 0.00613 -0.00076 0.00536 0.77665 D5 -3.13277 0.00002 0.00028 0.00025 0.00053 -3.13224 D6 0.00162 0.00000 -0.00026 0.00032 0.00006 0.00168 D7 -0.00591 0.00003 0.00089 0.00004 0.00093 -0.00497 D8 3.12849 0.00000 0.00035 0.00011 0.00046 3.12895 D9 3.12940 -0.00003 -0.00023 -0.00015 -0.00037 3.12903 D10 -0.00534 0.00003 0.00012 0.00044 0.00057 -0.00477 D11 0.00151 0.00000 0.00015 0.00005 0.00021 0.00172 D12 -3.13323 0.00005 0.00050 0.00064 0.00115 -3.13208 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.008913 0.001800 NO RMS Displacement 0.003080 0.001200 NO Predicted change in Energy=-2.476513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870375 1.152358 -0.245713 2 1 0 -1.703164 1.524071 -0.849605 3 6 0 0.342375 1.982156 -0.308360 4 1 0 0.155847 3.058611 -0.254454 5 6 0 1.577130 1.495211 -0.435915 6 1 0 2.457091 2.119200 -0.491722 7 1 0 1.797934 0.438923 -0.500812 8 6 0 -0.982440 0.044377 0.487664 9 1 0 -0.183769 -0.347036 1.102268 10 1 0 -1.884492 -0.548075 0.531615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093797 0.000000 3 C 1.470799 2.164952 0.000000 4 H 2.164950 2.482929 1.093826 0.000000 5 C 2.478710 3.306402 1.333418 2.120658 0.000000 6 H 3.473806 4.217816 2.127070 2.496900 1.080189 7 H 2.773795 3.681968 2.130084 3.101598 1.081069 8 C 1.333425 2.120666 2.478664 3.306364 3.083718 9 H 2.129945 3.101518 2.773416 3.681640 2.976684 10 H 2.127004 2.496885 3.473695 4.217709 4.134484 6 7 8 9 10 6 H 0.000000 7 H 1.804965 0.000000 8 C 4.134544 2.977118 0.000000 9 H 3.949337 2.667348 1.081119 0.000000 10 H 5.197202 3.949726 1.080106 1.805137 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719569 0.543271 -0.151966 2 1 0 -1.085687 1.470443 -0.602192 3 6 0 0.719490 0.543278 0.151943 4 1 0 1.085563 1.470475 0.602222 5 6 0 1.538481 -0.477867 -0.102064 6 1 0 2.595995 -0.457693 0.117172 7 1 0 1.213650 -1.404895 -0.553523 8 6 0 -1.538472 -0.477945 0.102079 9 1 0 -1.213167 -1.404926 0.553411 10 1 0 -2.595927 -0.457831 -0.117040 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5151370 5.5942923 4.6163986 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6094982725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000058 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522757811E-01 A.U. after 9 cycles NFock= 8 Conv=0.95D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016624 0.000016050 -0.000030841 2 1 0.000003484 -0.000002774 0.000008502 3 6 -0.000028435 0.000011500 0.000021749 4 1 0.000006429 -0.000019190 -0.000003333 5 6 0.000038783 0.000035464 -0.000000556 6 1 -0.000025764 -0.000007343 -0.000000117 7 1 -0.000022304 -0.000030831 -0.000000554 8 6 0.000013166 0.000003576 -0.000010364 9 1 0.000003358 0.000000535 0.000009546 10 1 -0.000005341 -0.000006988 0.000005968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038783 RMS 0.000017175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038636 RMS 0.000016060 Search for a local minimum. Step number 24 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 DE= -2.68D-07 DEPred=-2.48D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.08D-02 DXMaxT set to 7.46D-01 ITU= 0 1 0 1 0 -1 0 0 0 1 1 1 -1 1 1 -1 0 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00091 0.01631 0.01888 0.02143 0.02638 Eigenvalues --- 0.04231 0.04682 0.08727 0.10834 0.14582 Eigenvalues --- 0.15927 0.16064 0.16261 0.20086 0.21999 Eigenvalues --- 0.33611 0.35342 0.36548 0.36990 0.37237 Eigenvalues --- 0.37363 0.40999 0.73606 0.80106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.83924403D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43169 -0.40480 -0.02215 0.00699 -0.01174 Iteration 1 RMS(Cart)= 0.00131028 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06698 -0.00001 0.00000 -0.00004 -0.00004 2.06693 R2 2.77941 -0.00003 0.00003 -0.00006 -0.00003 2.77938 R3 2.51981 0.00000 -0.00001 0.00001 0.00000 2.51981 R4 2.06703 -0.00002 -0.00005 -0.00004 -0.00009 2.06694 R5 2.51980 -0.00001 0.00000 0.00001 0.00001 2.51981 R6 2.04126 -0.00003 -0.00007 -0.00003 -0.00011 2.04116 R7 2.04293 0.00003 0.00008 0.00004 0.00011 2.04304 R8 2.04302 0.00001 0.00003 0.00001 0.00003 2.04305 R9 2.04110 0.00001 0.00004 -0.00001 0.00003 2.04113 A1 1.99604 0.00002 0.00005 0.00007 0.00012 1.99616 A2 2.12005 0.00001 0.00014 0.00001 0.00015 2.12019 A3 2.16702 -0.00003 -0.00019 -0.00008 -0.00027 2.16675 A4 1.99601 0.00002 0.00007 0.00008 0.00015 1.99615 A5 2.16710 -0.00004 -0.00022 -0.00010 -0.00033 2.16677 A6 2.12000 0.00002 0.00015 0.00003 0.00018 2.12018 A7 2.15118 0.00001 0.00008 -0.00001 0.00007 2.15125 A8 2.15519 -0.00003 -0.00019 -0.00013 -0.00031 2.15487 A9 1.97680 0.00003 0.00011 0.00013 0.00024 1.97704 A10 2.15485 0.00000 -0.00008 0.00002 -0.00006 2.15480 A11 2.15118 0.00001 0.00014 -0.00007 0.00007 2.15125 A12 1.97713 0.00000 -0.00006 0.00005 -0.00002 1.97711 D1 0.74986 0.00000 0.00235 -0.00014 0.00222 0.75208 D2 -2.37836 0.00000 0.00252 -0.00017 0.00236 -2.37600 D3 -2.37832 0.00000 0.00235 0.00000 0.00234 -2.37598 D4 0.77665 0.00000 0.00251 -0.00003 0.00248 0.77913 D5 -3.13224 0.00001 0.00015 0.00013 0.00028 -3.13196 D6 0.00168 0.00000 0.00007 -0.00002 0.00005 0.00173 D7 -0.00497 0.00000 0.00016 -0.00001 0.00015 -0.00483 D8 3.12895 0.00000 0.00008 -0.00016 -0.00008 3.12887 D9 3.12903 0.00000 -0.00014 -0.00002 -0.00015 3.12888 D10 -0.00477 0.00000 0.00021 -0.00027 -0.00006 -0.00483 D11 0.00172 0.00000 0.00004 -0.00005 0.00000 0.00172 D12 -3.13208 0.00000 0.00039 -0.00030 0.00009 -3.13199 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003569 0.001800 NO RMS Displacement 0.001310 0.001200 NO Predicted change in Energy=-2.714536D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870178 1.152126 -0.246119 2 1 0 -1.702440 1.523178 -0.851099 3 6 0 0.342408 1.982202 -0.307857 4 1 0 0.155866 3.058537 -0.252565 5 6 0 1.577064 1.495236 -0.436352 6 1 0 2.457096 2.119073 -0.491642 7 1 0 1.797374 0.438871 -0.502665 8 6 0 -0.982485 0.044635 0.487962 9 1 0 -0.184267 -0.345827 1.103791 10 1 0 -1.884301 -0.548233 0.531513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093774 0.000000 3 C 1.470783 2.164999 0.000000 4 H 2.164997 2.483721 1.093779 0.000000 5 C 2.478488 3.305744 1.333425 2.120729 0.000000 6 H 3.473618 4.217351 2.127068 2.497081 1.080133 7 H 2.773153 3.680466 2.129964 3.101572 1.081129 8 C 1.333425 2.120733 2.478474 3.305726 3.083810 9 H 2.129928 3.101552 2.773059 3.680365 2.977220 10 H 2.127058 2.497085 3.473597 4.217327 4.134437 6 7 8 9 10 6 H 0.000000 7 H 1.805113 0.000000 8 C 4.134445 2.977310 0.000000 9 H 3.949423 2.668961 1.081137 0.000000 10 H 5.197028 3.949510 1.080121 1.805155 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719419 0.543120 -0.152486 2 1 0 -1.085099 1.469817 -0.603987 3 6 0 0.719399 0.543122 0.152479 4 1 0 1.085064 1.469813 0.604013 5 6 0 1.538509 -0.477738 -0.102332 6 1 0 2.595867 -0.457907 0.117412 7 1 0 1.213572 -1.404128 -0.555166 8 6 0 -1.538503 -0.477759 0.102330 9 1 0 -1.213463 -1.404117 0.555173 10 1 0 -2.595854 -0.457948 -0.117392 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5171301 5.5937631 4.6172626 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6101710629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522476538E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005781 0.000000958 0.000002486 2 1 0.000002312 -0.000003904 0.000001076 3 6 0.000004450 0.000004750 -0.000004067 4 1 0.000002974 -0.000004856 0.000000310 5 6 0.000007172 0.000010873 -0.000003670 6 1 -0.000005486 -0.000002680 0.000002006 7 1 -0.000003610 -0.000003641 0.000002552 8 6 -0.000005212 0.000003646 0.000001398 9 1 0.000000010 -0.000003819 -0.000001813 10 1 0.000003172 -0.000001325 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010873 RMS 0.000004013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007162 RMS 0.000002998 Search for a local minimum. Step number 25 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 25 DE= -2.81D-08 DEPred=-2.71D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.77D-03 DXMaxT set to 7.46D-01 ITU= 0 0 1 0 1 0 -1 0 0 0 1 1 1 -1 1 1 -1 0 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00089 0.01630 0.01902 0.02147 0.02638 Eigenvalues --- 0.04276 0.04920 0.08751 0.10797 0.12177 Eigenvalues --- 0.15922 0.16066 0.16274 0.19895 0.22004 Eigenvalues --- 0.33709 0.34572 0.36492 0.37031 0.37238 Eigenvalues --- 0.37399 0.41166 0.73469 0.80068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.40269959D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.97776 0.10992 -0.07156 -0.01475 -0.00137 Iteration 1 RMS(Cart)= 0.00067210 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06693 0.00000 0.00001 -0.00002 -0.00001 2.06693 R2 2.77938 0.00001 0.00000 0.00001 0.00000 2.77938 R3 2.51981 0.00000 0.00001 0.00000 0.00001 2.51982 R4 2.06694 -0.00001 -0.00001 -0.00001 -0.00002 2.06692 R5 2.51981 0.00000 0.00002 -0.00001 0.00001 2.51982 R6 2.04116 -0.00001 -0.00002 -0.00001 -0.00002 2.04113 R7 2.04304 0.00000 0.00002 0.00000 0.00001 2.04305 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04306 R9 2.04113 0.00000 0.00001 -0.00001 0.00000 2.04113 A1 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A2 2.12019 0.00000 -0.00004 -0.00001 -0.00005 2.12015 A3 2.16675 0.00000 0.00004 0.00000 0.00004 2.16679 A4 1.99615 0.00000 0.00001 0.00001 0.00002 1.99617 A5 2.16677 0.00000 0.00003 -0.00001 0.00002 2.16679 A6 2.12018 0.00000 -0.00004 0.00000 -0.00004 2.12014 A7 2.15125 0.00000 0.00000 0.00001 0.00001 2.15126 A8 2.15487 -0.00001 0.00000 -0.00004 -0.00004 2.15483 A9 1.97704 0.00000 0.00000 0.00003 0.00003 1.97707 A10 2.15480 0.00000 0.00002 0.00000 0.00002 2.15482 A11 2.15125 0.00000 0.00002 -0.00001 0.00001 2.15126 A12 1.97711 0.00000 -0.00004 0.00001 -0.00003 1.97708 D1 0.75208 0.00000 -0.00121 0.00006 -0.00115 0.75092 D2 -2.37600 0.00000 -0.00122 0.00004 -0.00118 -2.37718 D3 -2.37598 0.00000 -0.00120 -0.00006 -0.00126 -2.37723 D4 0.77913 0.00000 -0.00121 -0.00007 -0.00128 0.77785 D5 -3.13196 0.00000 0.00001 -0.00009 -0.00009 -3.13204 D6 0.00173 0.00000 0.00004 -0.00006 -0.00002 0.00172 D7 -0.00483 0.00000 -0.00001 0.00003 0.00002 -0.00480 D8 3.12887 0.00000 0.00002 0.00007 0.00009 3.12896 D9 3.12888 0.00000 0.00001 0.00003 0.00004 3.12892 D10 -0.00483 0.00000 0.00004 -0.00003 0.00001 -0.00483 D11 0.00172 0.00000 0.00000 0.00002 0.00002 0.00174 D12 -3.13199 0.00000 0.00003 -0.00005 -0.00002 -3.13202 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001912 0.001800 NO RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-3.176889D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870285 1.152315 -0.245959 2 1 0 -1.702831 1.523621 -0.850385 3 6 0 0.342353 1.982289 -0.308083 4 1 0 0.155882 3.058663 -0.253517 5 6 0 1.577015 1.495197 -0.436077 6 1 0 2.457074 2.118954 -0.491620 7 1 0 1.797261 0.438765 -0.501653 8 6 0 -0.982329 0.044542 0.487748 9 1 0 -0.183837 -0.346277 1.102997 10 1 0 -1.884168 -0.548273 0.531513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093770 0.000000 3 C 1.470784 2.165004 0.000000 4 H 2.165004 2.483429 1.093769 0.000000 5 C 2.478505 3.306032 1.333429 2.120701 0.000000 6 H 3.473623 4.217575 2.127066 2.497044 1.080121 7 H 2.773144 3.680919 2.129951 3.101542 1.081137 8 C 1.333431 2.120707 2.478505 3.306043 3.083520 9 H 2.129945 3.101542 2.773128 3.680918 2.976638 10 H 2.127069 2.497053 3.473623 4.217590 4.134222 6 7 8 9 10 6 H 0.000000 7 H 1.805128 0.000000 8 C 4.134227 2.976649 0.000000 9 H 3.948996 2.667571 1.081138 0.000000 10 H 5.196853 3.948999 1.080120 1.805138 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719463 0.543261 -0.152227 2 1 0 -1.085411 1.470149 -0.603108 3 6 0 0.719462 0.543256 0.152235 4 1 0 1.085423 1.470154 0.603084 5 6 0 1.538366 -0.477862 -0.102216 6 1 0 2.595783 -0.458043 0.117186 7 1 0 1.213123 -1.404487 -0.554367 8 6 0 -1.538369 -0.477862 0.102214 9 1 0 -1.213114 -1.404478 0.554376 10 1 0 -2.595781 -0.458052 -0.117212 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5134942 5.5947621 4.6172287 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6106112214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\Butadiene PM6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000020 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522443245E-01 A.U. after 8 cycles NFock= 7 Conv=0.81D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000450 -0.000002752 -0.000002143 2 1 0.000000136 -0.000000615 0.000001900 3 6 -0.000001872 0.000001531 0.000000477 4 1 0.000000867 -0.000000554 0.000000289 5 6 0.000002895 0.000001090 -0.000001643 6 1 -0.000000966 -0.000000387 0.000000508 7 1 -0.000000201 -0.000000131 0.000000569 8 6 -0.000001645 0.000001718 0.000000171 9 1 -0.000000892 -0.000000656 -0.000000165 10 1 0.000001229 0.000000756 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 RMS 0.000001246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002211 RMS 0.000000988 Search for a local minimum. Step number 26 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 25 26 DE= -3.33D-09 DEPred=-3.18D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.44D-03 DXMaxT set to 7.46D-01 ITU= 0 0 0 1 0 1 0 -1 0 0 0 1 1 1 -1 1 1 -1 0 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.01730 0.01944 0.02198 0.02641 Eigenvalues --- 0.04389 0.04921 0.08775 0.10781 0.11347 Eigenvalues --- 0.15923 0.16070 0.16279 0.19976 0.21954 Eigenvalues --- 0.33284 0.34204 0.36460 0.37000 0.37237 Eigenvalues --- 0.37362 0.41009 0.73733 0.80136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.73728925D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.82065 0.20712 -0.04185 0.01550 -0.00141 Iteration 1 RMS(Cart)= 0.00004381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R2 2.77938 0.00000 0.00000 0.00001 0.00000 2.77938 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R6 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R7 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R8 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.99617 0.00000 0.00000 0.00000 0.00000 1.99618 A2 2.12015 0.00000 0.00000 -0.00001 -0.00001 2.12013 A3 2.16679 0.00000 0.00000 0.00001 0.00001 2.16679 A4 1.99617 0.00000 0.00000 0.00000 0.00000 1.99618 A5 2.16679 0.00000 0.00000 0.00000 0.00000 2.16679 A6 2.12014 0.00000 0.00000 -0.00001 -0.00001 2.12013 A7 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A8 2.15483 0.00000 0.00001 -0.00001 0.00000 2.15483 A9 1.97707 0.00000 -0.00001 0.00001 0.00000 1.97707 A10 2.15482 0.00000 0.00000 0.00001 0.00001 2.15482 A11 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A12 1.97708 0.00000 0.00000 0.00000 0.00000 1.97708 D1 0.75092 0.00000 0.00002 0.00003 0.00005 0.75097 D2 -2.37718 0.00000 0.00002 0.00003 0.00004 -2.37714 D3 -2.37723 0.00000 0.00005 0.00005 0.00010 -2.37713 D4 0.77785 0.00000 0.00005 0.00005 0.00010 0.77795 D5 -3.13204 0.00000 0.00001 0.00000 0.00001 -3.13203 D6 0.00172 0.00000 0.00001 0.00002 0.00003 0.00175 D7 -0.00480 0.00000 -0.00002 -0.00002 -0.00004 -0.00484 D8 3.12896 0.00000 -0.00003 0.00000 -0.00002 3.12893 D9 3.12892 0.00000 0.00000 0.00001 0.00001 3.12893 D10 -0.00483 0.00000 -0.00001 0.00001 -0.00001 -0.00483 D11 0.00174 0.00000 -0.00001 0.00002 0.00001 0.00174 D12 -3.13202 0.00000 -0.00002 0.00001 -0.00001 -3.13202 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000120 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.613458D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3723 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4754 -DE/DX = 0.0 ! ! A3 A(3,1,8) 124.1477 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.3723 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.148 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4751 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.2582 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.4627 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2778 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.4618 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.2582 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2786 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 43.0247 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -136.2025 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -136.2053 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 44.5675 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -179.4528 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.0983 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -0.2752 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 179.276 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 179.2741 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.2766 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 0.0994 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) -179.4513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870285 1.152315 -0.245959 2 1 0 -1.702831 1.523621 -0.850385 3 6 0 0.342353 1.982289 -0.308083 4 1 0 0.155882 3.058663 -0.253517 5 6 0 1.577015 1.495197 -0.436077 6 1 0 2.457074 2.118954 -0.491620 7 1 0 1.797261 0.438765 -0.501653 8 6 0 -0.982329 0.044542 0.487748 9 1 0 -0.183837 -0.346277 1.102997 10 1 0 -1.884168 -0.548273 0.531513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093770 0.000000 3 C 1.470784 2.165004 0.000000 4 H 2.165004 2.483429 1.093769 0.000000 5 C 2.478505 3.306032 1.333429 2.120701 0.000000 6 H 3.473623 4.217575 2.127066 2.497044 1.080121 7 H 2.773144 3.680919 2.129951 3.101542 1.081137 8 C 1.333431 2.120707 2.478505 3.306043 3.083520 9 H 2.129945 3.101542 2.773128 3.680918 2.976638 10 H 2.127069 2.497053 3.473623 4.217590 4.134222 6 7 8 9 10 6 H 0.000000 7 H 1.805128 0.000000 8 C 4.134227 2.976649 0.000000 9 H 3.948996 2.667571 1.081138 0.000000 10 H 5.196853 3.948999 1.080120 1.805138 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719463 0.543261 -0.152227 2 1 0 -1.085411 1.470149 -0.603108 3 6 0 0.719462 0.543256 0.152235 4 1 0 1.085423 1.470154 0.603084 5 6 0 1.538366 -0.477862 -0.102216 6 1 0 2.595783 -0.458043 0.117186 7 1 0 1.213123 -1.404487 -0.554367 8 6 0 -1.538369 -0.477862 0.102214 9 1 0 -1.213114 -1.404478 0.554376 10 1 0 -2.595781 -0.458052 -0.117212 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5134942 5.5947621 4.6172287 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47184 -0.43499 -0.41333 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94201 -0.80282 -0.68312 -0.61423 1 1 C 1S 0.50839 0.32406 -0.28404 0.30965 0.00227 2 1PX 0.05421 -0.22630 -0.23243 -0.14597 0.29117 3 1PY -0.08925 -0.10313 -0.23132 0.13395 -0.30507 4 1PZ 0.03970 0.01370 0.01213 -0.12953 0.11788 5 2 H 1S 0.18136 0.13800 -0.19873 0.27755 -0.26568 6 3 C 1S 0.50840 -0.32405 -0.28404 -0.30965 0.00227 7 1PX -0.05420 -0.22630 0.23243 -0.14598 -0.29117 8 1PY -0.08925 0.10313 -0.23132 -0.13395 -0.30507 9 1PZ -0.03970 0.01370 -0.01213 -0.12952 -0.11787 10 4 H 1S 0.18136 -0.13800 -0.19874 -0.27754 -0.26568 11 5 C 1S 0.36782 -0.47758 0.37312 0.22776 -0.04132 12 1PX -0.11686 0.02856 0.10601 0.12951 -0.34817 13 1PY 0.10338 -0.09707 -0.13105 -0.29624 -0.14090 14 1PZ 0.02203 -0.02764 -0.01883 -0.11762 -0.09461 15 6 H 1S 0.12216 -0.21094 0.22886 0.17465 -0.25330 16 7 H 1S 0.14536 -0.17416 0.22756 0.26517 0.14754 17 8 C 1S 0.36781 0.47758 0.37312 -0.22776 -0.04132 18 1PX 0.11686 0.02856 -0.10601 0.12951 0.34817 19 1PY 0.10338 0.09707 -0.13105 0.29624 -0.14090 20 1PZ -0.02203 -0.02764 0.01883 -0.11762 0.09462 21 9 H 1S 0.14536 0.17416 0.22755 -0.26517 0.14754 22 10 H 1S 0.12215 0.21094 0.22886 -0.17465 -0.25331 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47184 -0.43499 -0.41333 1 1 C 1S 0.00865 0.05359 -0.08176 0.05076 0.02545 2 1PX -0.31053 -0.04403 -0.06033 0.40072 -0.08552 3 1PY -0.30628 -0.24137 -0.20674 -0.14846 0.32678 4 1PZ 0.00016 0.24778 0.25007 0.11115 0.38977 5 2 H 1S -0.11286 -0.17838 -0.25739 -0.23391 0.14544 6 3 C 1S 0.00866 -0.05359 0.08177 0.05076 -0.02544 7 1PX 0.31053 -0.04400 -0.06033 -0.40072 -0.08552 8 1PY -0.30630 0.24135 0.20674 -0.14846 -0.32677 9 1PZ -0.00018 0.24777 0.25007 -0.11115 0.38978 10 4 H 1S -0.11288 0.17837 0.25738 -0.23392 -0.14543 11 5 C 1S -0.01895 -0.01254 -0.01538 -0.00804 0.04585 12 1PX -0.15641 0.44844 -0.19217 0.31087 -0.14286 13 1PY 0.40272 -0.07140 -0.38443 0.11574 -0.06705 14 1PZ 0.16564 0.15122 -0.08605 0.12732 0.42741 15 6 H 1S -0.09523 0.32548 -0.17136 0.27260 -0.01835 16 7 H 1S -0.27100 -0.09252 0.31053 -0.21706 -0.04653 17 8 C 1S -0.01895 0.01253 0.01538 -0.00804 -0.04585 18 1PX 0.15637 0.44845 -0.19217 -0.31087 -0.14287 19 1PY 0.40272 0.07144 0.38443 0.11573 0.06705 20 1PZ -0.16565 0.15122 -0.08606 -0.12733 0.42740 21 9 H 1S -0.27101 0.09250 -0.31053 -0.21706 0.04653 22 10 H 1S -0.09520 -0.32549 0.17136 0.27259 0.01836 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06360 0.15998 0.19574 1 1 C 1S -0.00547 -0.00902 0.00688 0.27190 -0.03600 2 1PX -0.07223 0.08607 0.09144 0.57614 -0.04523 3 1PY 0.11064 -0.16870 -0.21615 -0.02103 -0.35062 4 1PZ 0.41746 -0.41345 -0.49319 0.12134 0.20124 5 2 H 1S -0.06054 -0.04696 0.06010 0.05918 0.39829 6 3 C 1S -0.00548 0.00902 0.00689 -0.27190 -0.03601 7 1PX 0.07223 0.08606 -0.09144 0.57614 0.04522 8 1PY 0.11063 0.16869 -0.21615 0.02103 -0.35062 9 1PZ -0.41746 -0.41345 0.49320 0.12134 -0.20123 10 4 H 1S -0.06054 0.04696 0.06009 -0.05918 0.39830 11 5 C 1S 0.02269 -0.02398 -0.03303 0.00370 -0.08191 12 1PX 0.07055 -0.07669 0.10634 0.13603 0.01763 13 1PY 0.23475 -0.23119 0.13208 0.00093 -0.29746 14 1PZ -0.49375 0.48057 -0.40995 0.03068 -0.09040 15 6 H 1S -0.01038 0.00734 0.01033 -0.21663 0.08777 16 7 H 1S -0.00857 -0.00158 -0.00259 0.09532 -0.25141 17 8 C 1S 0.02269 0.02398 -0.03302 -0.00370 -0.08192 18 1PX -0.07057 -0.07671 -0.10635 0.13603 -0.01763 19 1PY 0.23475 0.23119 0.13208 -0.00092 -0.29747 20 1PZ 0.49375 0.48057 0.40995 0.03068 0.09041 21 9 H 1S -0.00857 0.00158 -0.00259 -0.09532 -0.25141 22 10 H 1S -0.01038 -0.00734 0.01033 0.21662 0.08777 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21447 0.21753 0.23287 0.23334 1 1 C 1S -0.24523 0.39084 0.26636 -0.04280 -0.23184 2 1PX -0.04801 -0.15178 -0.17597 -0.22245 0.20493 3 1PY -0.29871 -0.22526 -0.14655 0.12025 0.03929 4 1PZ 0.07867 0.03272 0.04453 -0.08820 0.00856 5 2 H 1S 0.43705 -0.15048 -0.10875 -0.14942 0.18334 6 3 C 1S 0.24524 -0.39080 0.26639 0.04286 -0.23183 7 1PX -0.04800 -0.15176 0.17598 -0.22239 -0.20502 8 1PY 0.29871 0.22525 -0.14660 -0.12028 0.03924 9 1PZ 0.07865 0.03273 -0.04455 -0.08820 -0.00859 10 4 H 1S -0.43705 0.15045 -0.10874 0.14939 0.18340 11 5 C 1S -0.07952 0.19041 -0.09230 0.17740 0.40744 12 1PX 0.07986 -0.22664 0.44253 0.37061 0.11929 13 1PY 0.18246 0.36095 -0.12675 0.07863 0.09180 14 1PZ 0.10776 0.11595 0.04469 0.10388 0.05644 15 6 H 1S -0.04513 0.02364 -0.34985 -0.45963 -0.39284 16 7 H 1S 0.30247 0.13360 0.13413 0.08341 -0.15142 17 8 C 1S 0.07952 -0.19042 -0.09229 -0.17756 0.40738 18 1PX 0.07984 -0.22668 -0.44250 0.37066 -0.11915 19 1PY -0.18247 -0.36097 -0.12671 -0.07863 0.09177 20 1PZ 0.10776 0.11594 -0.04472 0.10390 -0.05641 21 9 H 1S -0.30247 -0.13358 0.13415 -0.08332 -0.15145 22 10 H 1S 0.04511 -0.02367 -0.34984 0.45979 -0.39268 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17923 0.01337 2 1PX 0.11244 0.02090 3 1PY -0.15713 0.28339 4 1PZ 0.10936 -0.08053 5 2 H 1S 0.27966 -0.20742 6 3 C 1S -0.17924 -0.01338 7 1PX -0.11242 0.02090 8 1PY -0.15710 -0.28340 9 1PZ -0.10935 -0.08053 10 4 H 1S 0.27964 0.20743 11 5 C 1S -0.20137 -0.37800 12 1PX 0.07844 0.06681 13 1PY 0.30197 0.14906 14 1PZ 0.14613 0.06871 15 6 H 1S 0.02439 0.16867 16 7 H 1S 0.42490 0.40846 17 8 C 1S -0.20137 0.37799 18 1PX -0.07848 0.06681 19 1PY 0.30197 -0.14905 20 1PZ -0.14615 0.06871 21 9 H 1S 0.42492 -0.40844 22 10 H 1S 0.02436 -0.16866 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX -0.01170 0.97876 3 1PY 0.05838 -0.02667 1.03798 4 1PZ -0.02511 0.00894 -0.03114 0.99012 5 2 H 1S 0.56275 -0.27289 0.68034 -0.32752 0.85877 6 3 C 1S 0.26147 0.46085 -0.02298 0.10657 -0.02064 7 1PX -0.46085 -0.63711 0.02241 -0.18301 0.02969 8 1PY -0.02298 -0.02241 0.09256 -0.01956 0.01341 9 1PZ -0.10656 -0.18301 0.01956 0.18113 -0.01622 10 4 H 1S -0.02064 -0.02969 0.01341 0.01622 -0.00240 11 5 C 1S -0.00453 -0.01082 0.00786 -0.00458 0.03270 12 1PX 0.01840 0.02878 0.00177 0.02115 -0.04103 13 1PY 0.00050 -0.00663 -0.01070 -0.01217 0.00361 14 1PZ 0.01514 -0.00265 0.03008 -0.01011 0.07033 15 6 H 1S 0.05261 0.07809 -0.00600 0.01769 -0.01135 16 7 H 1S -0.01915 -0.02848 0.00013 -0.00392 0.00638 17 8 C 1S 0.32541 -0.30037 -0.39594 0.09591 -0.00798 18 1PX 0.32347 -0.11396 -0.40493 -0.05720 -0.00465 19 1PY 0.38965 -0.39576 -0.19123 0.39952 -0.02167 20 1PZ -0.09259 -0.05573 0.40213 0.79968 0.01317 21 9 H 1S 0.00428 0.01144 0.01451 -0.00338 0.08890 22 10 H 1S -0.01424 -0.00119 0.00992 -0.00282 -0.02232 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.01170 0.97876 8 1PY 0.05838 0.02667 1.03798 9 1PZ 0.02511 0.00894 0.03114 0.99012 10 4 H 1S 0.56275 0.27290 0.68034 0.32750 0.85877 11 5 C 1S 0.32541 0.30037 -0.39594 -0.09592 -0.00798 12 1PX -0.32347 -0.11397 0.40493 -0.05719 0.00465 13 1PY 0.38965 0.39575 -0.19124 -0.39952 -0.02167 14 1PZ 0.09260 -0.05572 -0.40212 0.79969 -0.01317 15 6 H 1S -0.01424 0.00119 0.00992 0.00282 -0.02233 16 7 H 1S 0.00428 -0.01144 0.01451 0.00338 0.08890 17 8 C 1S -0.00453 0.01082 0.00786 0.00458 0.03270 18 1PX -0.01840 0.02878 -0.00177 0.02115 0.04104 19 1PY 0.00050 0.00663 -0.01070 0.01217 0.00361 20 1PZ -0.01514 -0.00264 -0.03008 -0.01011 -0.07033 21 9 H 1S -0.01915 0.02848 0.00012 0.00392 0.00638 22 10 H 1S 0.05261 -0.07809 -0.00600 -0.01769 -0.01135 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.03933 1.09645 13 1PY -0.05134 0.04587 1.06593 14 1PZ -0.00989 0.02896 0.02952 1.04955 15 6 H 1S 0.55679 0.79038 0.04338 0.17563 0.85116 16 7 H 1S 0.55356 -0.27016 -0.68631 -0.34062 -0.00047 17 8 C 1S -0.01061 0.01277 0.01819 -0.03163 0.00387 18 1PX -0.01277 0.00768 -0.00472 0.00011 0.00206 19 1PY 0.01819 0.00471 0.04767 -0.09508 -0.00700 20 1PZ 0.03163 0.00011 0.09508 -0.13937 -0.01000 21 9 H 1S 0.00229 -0.00958 -0.00111 0.00728 -0.00279 22 10 H 1S 0.00387 -0.00206 -0.00700 0.01000 0.00861 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00229 1.11920 18 1PX 0.00958 -0.03933 1.09645 19 1PY -0.00111 -0.05134 -0.04587 1.06593 20 1PZ -0.00728 0.00989 0.02896 -0.02952 1.04955 21 9 H 1S 0.01503 0.55356 0.27016 -0.68630 0.34063 22 10 H 1S -0.00279 0.55679 -0.79038 0.04338 -0.17564 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10586 2 1PX 0.00000 0.97876 3 1PY 0.00000 0.00000 1.03798 4 1PZ 0.00000 0.00000 0.00000 0.99012 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10586 7 1PX 0.00000 0.97876 8 1PY 0.00000 0.00000 1.03798 9 1PZ 0.00000 0.00000 0.00000 0.99012 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.11920 12 1PX 0.00000 1.09645 13 1PY 0.00000 0.00000 1.06593 14 1PZ 0.00000 0.00000 0.00000 1.04955 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84622 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09645 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04955 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10586 2 1PX 0.97876 3 1PY 1.03798 4 1PZ 0.99012 5 2 H 1S 0.85877 6 3 C 1S 1.10586 7 1PX 0.97876 8 1PY 1.03798 9 1PZ 0.99012 10 4 H 1S 0.85877 11 5 C 1S 1.11920 12 1PX 1.09645 13 1PY 1.06593 14 1PZ 1.04955 15 6 H 1S 0.85116 16 7 H 1S 0.84622 17 8 C 1S 1.11920 18 1PX 1.09645 19 1PY 1.06593 20 1PZ 1.04955 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112720 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112718 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858773 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331125 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846221 0.000000 0.000000 0.000000 8 C 0.000000 4.331124 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112720 2 H 0.141228 3 C -0.112718 4 H 0.141227 5 C -0.331125 6 H 0.148838 7 H 0.153779 8 C -0.331124 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028507 3 C 0.028509 5 C -0.028509 8 C -0.028507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061061122140D+01 E-N=-1.143416864780D+02 KE=-1.311230171236D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034306 -1.013617 2 O -0.942006 -0.919934 3 O -0.802821 -0.789242 4 O -0.683117 -0.673574 5 O -0.614228 -0.577714 6 O -0.544818 -0.475387 7 O -0.536707 -0.498297 8 O -0.471844 -0.460856 9 O -0.434987 -0.423350 10 O -0.413335 -0.383754 11 O -0.358997 -0.340427 12 V 0.019435 -0.241453 13 V 0.063598 -0.213468 14 V 0.159981 -0.164500 15 V 0.195743 -0.190146 16 V 0.210840 -0.215683 17 V 0.214465 -0.145230 18 V 0.217529 -0.160814 19 V 0.232869 -0.178396 20 V 0.233338 -0.205554 21 V 0.235896 -0.192300 22 V 0.242625 -0.195008 Total kinetic energy from orbitals=-1.311230171236D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C4H6|RWZ15|14-Nov-2017|0| |# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint| |Title Card Required||0,1|C,-0.8702845021,1.1523145386,-0.2459585089|H ,-1.7028307659,1.5236212758,-0.8503848598|C,0.342352508,1.982288528,-0 .3080828567|H,0.155881958,3.0586634499,-0.2535169897|C,1.5770152261,1. 4951973185,-0.4360766759|H,2.4570737839,2.1189538941,-0.4916195581|H,1 .797260612,0.4387652809,-0.5016527726|C,-0.9823285037,0.0445423886,0.4 877482806|H,-0.1838365414,-0.3462769209,1.1029968666|H,-1.8841676249,- 0.5482734536,0.5315134743||Version=EM64W-G09RevD.01|State=1-A|HF=0.046 4522|RMSD=8.114e-009|RMSF=1.246e-006|Dipole=-0.0308571,0.0438423,-0.01 66658|PG=C01 [X(C4H6)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 10:57:59 2017.