Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16360. 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 08-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine, pop=full gfp rint ---------------------------------------------------------------------- 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 -3.14286 0.73561 1.17488 H -2.60969 0.74759 2.10251 H -4.21286 0.73561 1.17488 C -2.46758 0.72043 0. H -3.00075 0.70845 -0.92763 C -0.92758 0.72043 0. H -0.39442 0.73241 -0.92763 C -0.24534 0.70531 1.17085 H -0.77298 0.69329 2.10163 H 0.82464 0.70539 1.16449 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 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) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -178.52 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 1.48 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 1.48 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -178.52 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 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 -3.142857 0.735607 1.174879 2 1 0 -2.609693 0.747588 2.102507 3 1 0 -4.212857 0.735607 1.174879 4 6 0 -2.467583 0.720432 0.000000 5 1 0 -3.000746 0.708450 -0.927628 6 6 0 -0.927583 0.720432 0.000000 7 1 0 -0.394419 0.732413 -0.927628 8 6 0 -0.245339 0.705309 1.170847 9 1 0 -0.772982 0.693287 2.101625 10 1 0 0.824642 0.705391 1.164490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460413 3.753583 4.359015 2.271265 2.606438 8 C 2.897679 2.541643 3.967635 2.511867 3.463506 9 H 2.544987 1.837514 3.562779 2.699859 3.760258 10 H 3.967627 3.560381 5.037600 3.492135 4.360110 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 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 -1.447678 -0.548694 0.004787 2 1 0 -0.915104 -1.476604 0.020546 3 1 0 -2.517650 -0.548128 -0.002865 4 6 0 -0.771691 0.625828 -0.005513 5 1 0 -1.304265 1.553738 -0.021272 6 6 0 0.768269 0.625014 0.005501 7 1 0 1.301824 1.552359 0.021330 8 6 0 1.449984 -0.546193 -0.004787 9 1 0 0.921949 -1.476692 -0.020618 10 1 0 2.519941 -0.540402 0.002948 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1276845 6.1241959 4.6391891 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.735714495268 -1.036881950625 0.009046714494 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 -1.729295370197 -2.790377283835 0.038826732094 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 H3 Shell 3 S 6 bf 6 - 6 -4.757669461759 -1.035812719466 -0.005414452830 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 C4 Shell 4 SP 6 bf 7 - 10 -1.458285246933 1.182644047414 -0.010418114376 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 H5 Shell 5 S 6 bf 11 - 11 -2.464704372005 2.936139380624 -0.040198131975 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 C6 Shell 6 SP 6 bf 12 - 15 1.451818162783 1.181105153971 0.010395154483 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 H7 Shell 7 S 6 bf 16 - 16 2.460090303248 2.933533374168 0.040308565606 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 2.740073145783 -1.032155142637 -0.009045730520 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 1.742231846890 -2.790543592693 -0.038961657389 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 4.761997655633 -1.021211807534 0.005570800002 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 70.7612646058 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. SCF Done: E(RPM6) = 0.556978824206E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0043 ********************************************************************** 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 -- -1.02999 -0.93484 -0.79727 -0.67851 -0.62891 Alpha occ. eigenvalues -- -0.54409 -0.52101 -0.46276 -0.44577 -0.42797 Alpha occ. eigenvalues -- -0.35266 Alpha virt. eigenvalues -- 0.01116 0.06531 0.14709 0.19009 0.20946 Alpha virt. eigenvalues -- 0.21591 0.21828 0.22640 0.23492 0.23699 Alpha virt. eigenvalues -- 0.24981 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.02999 -0.93484 -0.79727 -0.67851 -0.62891 1 1 C 1S 0.39595 -0.46798 -0.33511 -0.26008 -0.07183 2 1PX 0.10392 -0.00402 0.07343 0.09837 0.38474 3 1PY 0.10511 -0.11549 0.17425 0.30199 -0.14175 4 1PZ -0.00086 0.00119 -0.00113 -0.00407 0.00358 5 2 H 1S 0.18084 -0.15706 -0.24143 -0.23964 0.17683 6 3 H 1S 0.13791 -0.21728 -0.20052 -0.19419 -0.28010 7 4 C 1S 0.47558 -0.33701 0.33539 0.31133 0.01649 8 1PX 0.04131 0.20891 0.17706 -0.16141 0.33968 9 1PY -0.11627 0.11076 0.24025 0.16657 -0.22419 10 1PZ 0.00138 -0.00048 -0.00075 -0.00480 0.00374 11 5 H 1S 0.16831 -0.16026 0.22989 0.29185 -0.22600 12 6 C 1S 0.47589 0.33637 0.33527 -0.31129 0.01661 13 1PX -0.04080 0.21059 -0.17712 -0.15984 -0.33977 14 1PY -0.11576 -0.11021 0.23982 -0.16577 -0.22527 15 1PZ -0.00137 -0.00047 0.00075 -0.00480 -0.00377 16 7 H 1S 0.16876 0.16068 0.22947 -0.29091 -0.22676 17 8 C 1S 0.39558 0.46863 -0.33399 0.26128 -0.07047 18 1PX -0.10421 -0.00442 -0.07351 0.10101 -0.38321 19 1PY 0.10477 0.11538 0.17382 -0.30221 -0.14469 20 1PZ 0.00086 0.00119 0.00113 -0.00407 -0.00362 21 9 H 1S 0.18047 0.15747 -0.24104 0.24041 0.17768 22 10 H 1S 0.13787 0.21769 -0.19955 0.19549 -0.27883 6 7 8 9 10 O O O O O Eigenvalues -- -0.54409 -0.52101 -0.46276 -0.44577 -0.42797 1 1 C 1S -0.00997 0.04432 -0.00862 0.00693 -0.00200 2 1PX 0.08451 0.49577 0.15118 -0.32190 -0.00643 3 1PY 0.44217 0.03281 -0.41425 0.03626 0.00092 4 1PZ -0.00577 0.00696 0.00200 -0.00245 0.44680 5 2 H 1S -0.27345 0.14579 0.30298 -0.17497 0.00159 6 3 H 1S -0.07489 -0.33559 -0.11539 0.26661 0.00159 7 4 C 1S 0.00324 0.06406 0.06271 0.06040 0.00067 8 1PX -0.20130 0.02321 -0.00132 0.47731 -0.00418 9 1PY -0.38522 -0.29099 0.34200 -0.09179 0.01392 10 1PZ 0.00156 0.00991 -0.01184 0.00431 0.54803 11 5 H 1S -0.17516 -0.15998 0.28690 -0.22268 0.00590 12 6 C 1S 0.00277 -0.06455 -0.06402 0.06030 -0.00061 13 1PX 0.20126 0.01944 0.00958 -0.47720 -0.00455 14 1PY -0.38286 0.29193 -0.34185 -0.10122 -0.01406 15 1PZ -0.00154 0.00991 -0.01175 -0.00509 0.54782 16 7 H 1S -0.17379 0.15915 -0.28311 -0.22974 -0.00610 17 8 C 1S -0.00956 -0.04401 0.00876 0.00824 0.00201 18 1PX -0.08523 0.49869 0.14224 0.32176 -0.00621 19 1PY 0.43925 -0.03184 0.41585 0.04621 -0.00089 20 1PZ 0.00576 0.00699 0.00203 0.00211 0.44645 21 9 H 1S -0.27234 -0.14592 -0.30054 -0.17959 -0.00175 22 10 H 1S -0.07360 0.33774 0.10998 0.26724 -0.00138 11 12 13 14 15 O V V V V Eigenvalues -- -0.35266 0.01116 0.06531 0.14709 0.19009 1 1 C 1S -0.00096 0.00061 -0.00099 -0.01100 0.08363 2 1PX 0.00253 -0.00347 -0.00375 0.08656 0.07290 3 1PY -0.00781 0.00851 0.00381 0.01363 0.39763 4 1PZ -0.56047 0.54838 0.43046 0.00051 -0.00341 5 2 H 1S -0.00020 0.00012 -0.00029 -0.05997 0.24632 6 3 H 1S 0.00078 -0.00016 0.00028 0.17510 0.00659 7 4 C 1S 0.00024 -0.00027 0.00025 0.31830 -0.06605 8 1PX 0.00328 0.00325 0.00378 0.59589 0.04649 9 1PY -0.00411 -0.00571 -0.00787 0.04024 0.40713 10 1PZ -0.43063 -0.44675 -0.56055 0.00378 -0.00723 11 5 H 1S 0.00144 -0.00146 0.00203 -0.02049 -0.30546 12 6 C 1S 0.00025 0.00027 0.00026 -0.32018 -0.06687 13 1PX -0.00329 0.00326 -0.00381 0.59439 -0.05039 14 1PY -0.00413 0.00573 -0.00792 -0.03748 0.41030 15 1PZ 0.43075 -0.44649 0.56086 0.00384 0.00726 16 7 H 1S 0.00145 0.00147 0.00203 0.01970 -0.30601 17 8 C 1S -0.00096 -0.00062 -0.00099 0.01298 0.08505 18 1PX -0.00255 -0.00347 0.00377 0.08523 -0.07728 19 1PY -0.00786 -0.00854 0.00385 -0.01096 0.40016 20 1PZ 0.56097 0.54779 -0.43093 0.00052 0.00344 21 9 H 1S -0.00018 -0.00012 -0.00028 0.05975 0.24648 22 10 H 1S 0.00077 0.00016 0.00028 -0.17534 0.00811 16 17 18 19 20 V V V V V Eigenvalues -- 0.20946 0.21591 0.21828 0.22640 0.23492 1 1 C 1S -0.17777 -0.14092 -0.01833 0.41926 -0.27177 2 1PX -0.24774 -0.40428 -0.11743 -0.03704 0.34730 3 1PY -0.37861 -0.05337 0.20412 -0.15861 -0.07592 4 1PZ 0.00357 -0.00218 -0.00414 0.00179 0.00339 5 2 H 1S -0.08036 0.25028 0.28322 -0.35596 -0.00981 6 3 H 1S -0.09954 -0.28509 -0.09764 -0.33202 0.48991 7 4 C 1S 0.38798 0.28322 0.17445 0.02775 0.04140 8 1PX -0.13765 -0.17223 -0.05843 -0.00443 -0.22772 9 1PY -0.25605 -0.07096 0.34920 0.19012 0.05121 10 1PZ 0.00144 -0.00011 -0.00375 -0.00340 -0.00236 11 5 H 1S -0.15893 -0.22772 -0.43841 -0.15641 -0.16147 12 6 C 1S -0.37790 0.28788 -0.18114 0.02820 -0.02739 13 1PX -0.13213 0.17556 -0.06217 0.00414 -0.21565 14 1PY 0.25172 -0.08803 -0.34738 0.18612 -0.04325 15 1PZ 0.00143 -0.00003 -0.00377 0.00338 -0.00216 16 7 H 1S 0.15217 -0.21895 0.44357 -0.15342 0.14169 17 8 C 1S 0.17401 -0.14395 0.01694 0.41799 0.26591 18 1PX -0.23865 0.41006 -0.12968 0.03510 0.33181 19 1PY 0.37098 -0.06725 -0.20177 -0.16285 0.06401 20 1PZ 0.00356 0.00200 -0.00421 -0.00188 0.00314 21 9 H 1S 0.08347 0.23989 -0.28658 -0.36040 -0.00170 22 10 H 1S 0.09148 -0.28781 0.11125 -0.32858 -0.47249 21 22 V V Eigenvalues -- 0.23699 0.24981 1 1 C 1S 0.14539 -0.32746 2 1PX -0.22133 -0.15566 3 1PY 0.22841 0.18724 4 1PZ -0.00453 -0.00367 5 2 H 1S 0.15111 0.46258 6 3 H 1S -0.29468 0.07914 7 4 C 1S -0.26328 -0.01479 8 1PX 0.21741 0.06713 9 1PY -0.11088 -0.26219 10 1PZ 0.00322 0.00311 11 5 H 1S 0.33818 0.20183 12 6 C 1S -0.26768 0.01442 13 1PX -0.23222 0.06666 14 1PY -0.11505 0.26116 15 1PZ -0.00339 0.00311 16 7 H 1S 0.35032 -0.20069 17 8 C 1S 0.16161 0.32666 18 1PX 0.23767 -0.15462 19 1PY 0.23437 -0.18816 20 1PZ 0.00474 -0.00369 21 9 H 1S 0.15042 -0.46221 22 10 H 1S -0.32098 -0.07873 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12616 2 1PX -0.03438 1.10671 3 1PY -0.06044 -0.04267 1.07121 4 1PZ 0.00052 0.00112 -0.00123 1.02777 5 2 H 1S 0.56199 0.39488 -0.70067 0.01197 0.84560 6 3 H 1S 0.56564 -0.80472 -0.00191 -0.00575 -0.01115 7 4 C 1S 0.30831 0.26888 0.43755 -0.00366 0.00631 8 1PX -0.23360 -0.05610 -0.31250 -0.00333 0.01033 9 1PY -0.43652 -0.32086 -0.45181 0.01622 0.01327 10 1PZ 0.00375 -0.00339 0.01606 0.97255 -0.00011 11 5 H 1S -0.00887 -0.00465 -0.02640 0.00051 0.08135 12 6 C 1S -0.00697 -0.02473 0.00209 -0.00043 -0.02059 13 1PX 0.01221 0.03437 0.01760 -0.00021 0.02945 14 1PY 0.00740 -0.00719 0.00494 -0.00119 -0.00053 15 1PZ -0.00010 0.00040 0.00119 0.00684 0.00021 16 7 H 1S 0.03264 0.02659 0.04153 -0.00255 0.00927 17 8 C 1S -0.03104 -0.02136 0.01833 0.00092 0.00182 18 1PX 0.02132 0.00857 -0.01399 0.00100 -0.01915 19 1PY 0.01837 0.01422 -0.04026 0.00507 -0.00231 20 1PZ -0.00092 0.00101 -0.00506 -0.22983 0.00064 21 9 H 1S 0.00170 0.01892 -0.00205 -0.00065 0.06694 22 10 H 1S 0.01076 0.00517 -0.00840 -0.00027 -0.00262 6 7 8 9 10 6 3 H 1S 0.85046 7 4 C 1S -0.01277 1.12226 8 1PX -0.00862 -0.01289 0.97411 9 1PY 0.00952 0.06428 -0.03143 1.04037 10 1PZ -0.00011 -0.00090 0.00031 -0.00112 0.97216 11 5 H 1S -0.01418 0.58405 -0.36968 0.69971 -0.01143 12 6 C 1S 0.05206 0.24854 0.46399 -0.00566 0.00348 13 1PX -0.07919 -0.46294 -0.69301 -0.00219 -0.00653 14 1PY -0.00337 -0.00580 0.00184 0.07298 -0.00070 15 1PZ -0.00050 -0.00348 -0.00655 0.00069 0.22990 16 7 H 1S -0.01327 -0.02648 -0.03896 0.00098 0.00047 17 8 C 1S 0.01076 -0.00688 -0.01238 0.00749 0.00010 18 1PX -0.00512 0.02484 0.03485 0.00692 0.00040 19 1PY -0.00829 0.00203 -0.01767 0.00503 -0.00118 20 1PZ 0.00028 0.00043 -0.00021 0.00119 0.00633 21 9 H 1S -0.00258 -0.02046 -0.02932 -0.00039 -0.00020 22 10 H 1S 0.00519 0.05194 0.07929 -0.00330 0.00050 11 12 13 14 15 11 5 H 1S 0.86264 12 6 C 1S -0.02659 1.12222 13 1PX 0.03885 0.01212 0.97420 14 1PY 0.00115 0.06398 0.03160 1.04084 15 1PZ -0.00047 0.00090 0.00032 0.00114 0.97193 16 7 H 1S -0.00673 0.58321 0.36982 0.70041 0.01149 17 8 C 1S 0.03256 0.30831 0.23450 -0.43604 -0.00376 18 1PX -0.02676 -0.27132 -0.05840 0.32324 -0.00337 19 1PY 0.04151 0.43610 0.31290 -0.44945 -0.01612 20 1PZ 0.00254 0.00365 -0.00335 -0.01627 0.97254 21 9 H 1S 0.00908 0.00646 -0.01025 0.01337 0.00011 22 10 H 1S -0.01318 -0.01297 0.00869 0.00948 0.00011 16 17 18 19 20 16 7 H 1S 0.86301 17 8 C 1S -0.00868 1.12612 18 1PX 0.00474 0.03483 1.10618 19 1PY -0.02585 -0.06015 0.04288 1.07171 20 1PZ -0.00050 -0.00051 0.00112 0.00123 1.02824 21 9 H 1S 0.08136 0.56179 -0.39132 -0.70288 -0.01203 22 10 H 1S -0.01433 0.56586 0.80454 0.00228 0.00582 21 22 21 9 H 1S 0.84575 22 10 H 1S -0.01113 0.85035 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12616 2 1PX 0.00000 1.10671 3 1PY 0.00000 0.00000 1.07121 4 1PZ 0.00000 0.00000 0.00000 1.02777 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84560 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 H 1S 0.85046 7 4 C 1S 0.00000 1.12226 8 1PX 0.00000 0.00000 0.97411 9 1PY 0.00000 0.00000 0.00000 1.04037 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97216 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 H 1S 0.86264 12 6 C 1S 0.00000 1.12222 13 1PX 0.00000 0.00000 0.97420 14 1PY 0.00000 0.00000 0.00000 1.04084 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97193 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 0.86301 17 8 C 1S 0.00000 1.12612 18 1PX 0.00000 0.00000 1.10618 19 1PY 0.00000 0.00000 0.00000 1.07171 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02824 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 0.84575 22 10 H 1S 0.00000 0.85035 Gross orbital populations: 1 1 1 C 1S 1.12616 2 1PX 1.10671 3 1PY 1.07121 4 1PZ 1.02777 5 2 H 1S 0.84560 6 3 H 1S 0.85046 7 4 C 1S 1.12226 8 1PX 0.97411 9 1PY 1.04037 10 1PZ 0.97216 11 5 H 1S 0.86264 12 6 C 1S 1.12222 13 1PX 0.97420 14 1PY 1.04084 15 1PZ 0.97193 16 7 H 1S 0.86301 17 8 C 1S 1.12612 18 1PX 1.10618 19 1PY 1.07171 20 1PZ 1.02824 21 9 H 1S 0.84575 22 10 H 1S 0.85035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331843 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845605 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850462 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.108901 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862642 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109187 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.863006 0.000000 0.000000 0.000000 8 C 0.000000 4.332250 0.000000 0.000000 9 H 0.000000 0.000000 0.845751 0.000000 10 H 0.000000 0.000000 0.000000 0.850353 Mulliken charges: 1 1 C -0.331843 2 H 0.154395 3 H 0.149538 4 C -0.108901 5 H 0.137358 6 C -0.109187 7 H 0.136994 8 C -0.332250 9 H 0.154249 10 H 0.149647 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027909 4 C 0.028457 6 C 0.027806 8 C -0.028354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= 0.1370 Z= 0.0000 Tot= 0.1370 N-N= 7.076126460581D+01 E-N=-1.146693484207D+02 KE=-1.309423490489D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.029986 -1.011552 2 O -0.934844 -0.913603 3 O -0.797273 -0.788680 4 O -0.678511 -0.672511 5 O -0.628910 -0.592717 6 O -0.544086 -0.482590 7 O -0.521006 -0.486520 8 O -0.462761 -0.442515 9 O -0.445770 -0.425894 10 O -0.427968 -0.395640 11 O -0.352660 -0.334894 12 V 0.011155 -0.247319 13 V 0.065308 -0.210833 14 V 0.147094 -0.173914 15 V 0.190086 -0.165463 16 V 0.209460 -0.146048 17 V 0.215911 -0.184322 18 V 0.218284 -0.202173 19 V 0.226397 -0.221472 20 V 0.234919 -0.189490 21 V 0.236986 -0.184721 22 V 0.249810 -0.189585 Total kinetic energy from orbitals=-1.309423490489D+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 0.013824905 -0.000371878 -0.033270620 2 1 -0.004180678 0.000139998 0.008748590 3 1 -0.004219505 0.000083763 0.006623064 4 6 0.034325029 0.000434763 0.027399077 5 1 0.003934794 -0.000095449 -0.009127737 6 6 -0.033478930 -0.000435098 0.026669922 7 1 -0.004084549 0.000100255 -0.009499587 8 6 -0.014568461 0.000366361 -0.032845227 9 1 0.004214833 -0.000140059 0.008721840 10 1 0.004232562 -0.000082657 0.006580677 ------------------------------------------------------------------- Cartesian Forces: Max 0.034325029 RMS 0.015129815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043684545 RMS 0.010861409 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 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.37828766D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08367773 RMS(Int)= 0.00300868 Iteration 2 RMS(Cart)= 0.00340506 RMS(Int)= 0.00001727 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00001707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00550 0.00000 0.01425 0.01425 2.03626 R2 2.02201 0.00422 0.00000 0.01093 0.01093 2.03294 R3 2.56096 -0.01822 0.00000 -0.03295 -0.03295 2.52801 R4 2.02201 0.00595 0.00000 0.01542 0.01542 2.03743 R5 2.91018 -0.04368 0.00000 -0.14612 -0.14612 2.76406 R6 2.02201 0.00620 0.00000 0.01606 0.01606 2.03807 R7 2.56096 -0.01824 0.00000 -0.03298 -0.03298 2.52798 R8 2.02201 0.00551 0.00000 0.01427 0.01427 2.03628 R9 2.02201 0.00419 0.00000 0.01086 0.01086 2.03287 A1 2.09241 -0.00985 0.00000 -0.05666 -0.05666 2.03576 A2 2.09836 0.00630 0.00000 0.03625 0.03625 2.13460 A3 2.09241 0.00355 0.00000 0.02041 0.02041 2.11283 A4 2.09836 0.00085 0.00000 0.01552 0.01552 2.11387 A5 2.09241 0.01440 0.00000 0.06158 0.06158 2.15400 A6 2.09241 -0.01525 0.00000 -0.07710 -0.07710 2.01531 A7 2.09241 -0.01510 0.00000 -0.07693 -0.07693 2.01548 A8 2.09836 0.01346 0.00000 0.05758 0.05758 2.15594 A9 2.09241 0.00164 0.00000 0.01935 0.01935 2.11176 A10 2.09836 0.00629 0.00000 0.03619 0.03619 2.13454 A11 2.09241 0.00353 0.00000 0.02034 0.02034 2.11275 A12 2.09241 -0.00982 0.00000 -0.05653 -0.05653 2.03589 D1 3.14159 0.00005 0.00000 0.00155 0.00157 -3.14002 D2 0.00000 0.00000 0.00000 -0.00039 -0.00041 -0.00041 D3 0.00000 0.00003 0.00000 0.00101 0.00103 0.00103 D4 3.14159 -0.00003 0.00000 -0.00093 -0.00096 3.14064 D5 -3.11576 0.00005 0.00000 0.00298 0.00298 -3.11278 D6 0.02583 0.00010 0.00000 0.00491 0.00486 0.03069 D7 0.02583 -0.00001 0.00000 0.00105 0.00110 0.02693 D8 -3.11576 0.00005 0.00000 0.00298 0.00298 -3.11279 D9 0.00000 0.00000 0.00000 -0.00038 -0.00040 -0.00040 D10 3.14159 -0.00003 0.00000 -0.00091 -0.00094 3.14065 D11 3.14159 0.00005 0.00000 0.00155 0.00158 -3.14001 D12 0.00000 0.00003 0.00000 0.00102 0.00104 0.00104 Item Value Threshold Converged? Maximum Force 0.043685 0.000450 NO RMS Force 0.010861 0.000300 NO Maximum Displacement 0.206843 0.001800 NO RMS Displacement 0.084236 0.001200 NO Predicted change in Energy=-7.264675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.163339 0.736788 1.159317 2 1 0 -2.719150 0.751728 2.140933 3 1 0 -4.238259 0.736410 1.116225 4 6 0 -2.427867 0.720044 0.041991 5 1 0 -2.892576 0.706687 -0.930787 6 6 0 -0.965190 0.720832 0.040364 7 1 0 -0.502338 0.734187 -0.933675 8 6 0 -0.225077 0.704123 1.154603 9 1 0 -0.665235 0.689169 2.138044 10 1 0 0.849615 0.704549 1.106958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077542 0.000000 3 H 1.075783 1.832472 0.000000 4 C 1.337765 2.119294 2.105176 0.000000 5 H 2.107784 3.076941 2.449899 1.078160 0.000000 6 C 2.466611 2.736735 3.445389 1.462679 2.158276 7 H 3.385491 3.790485 4.261362 2.158654 2.390398 8 C 2.938447 2.682445 4.013495 2.467882 3.385913 9 H 2.683412 2.054870 3.716564 2.738843 3.791975 10 H 4.013425 3.715833 5.087982 3.446198 4.261033 6 7 8 9 10 6 C 0.000000 7 H 1.078500 0.000000 8 C 1.337749 2.106817 0.000000 9 H 2.119253 3.076364 1.077552 0.000000 10 H 2.105089 2.448027 1.075748 1.832524 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 -1.468932 -0.523412 0.004723 2 1 0 -1.026252 -1.505651 0.023146 3 1 0 -2.543754 -0.478813 -0.004148 4 6 0 -0.731784 0.592881 -0.006178 5 1 0 -1.195008 1.566310 -0.023180 6 6 0 0.730842 0.592456 0.006169 7 1 0 1.194940 1.565844 0.023208 8 6 0 1.469500 -0.522819 -0.004721 9 1 0 1.028096 -1.505642 -0.023180 10 1 0 2.544221 -0.476682 0.004198 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2461327 6.1113161 4.6946458 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 71.0565107422 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000264 0.000402 Ang= 0.06 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) = 0.480200844579E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-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 0.000216070 -0.000067044 -0.006574752 2 1 -0.002943549 0.000054927 0.003062361 3 1 -0.002615693 0.000050601 0.004143054 4 6 -0.000456331 0.000234192 0.006431626 5 1 -0.003102329 -0.000143523 -0.006948840 6 6 0.000790356 -0.000231987 0.006072023 7 1 0.002937445 0.000143060 -0.006921562 8 6 -0.000434292 0.000065371 -0.006453727 9 1 0.002964524 -0.000054872 0.003052581 10 1 0.002643799 -0.000050726 0.004137236 ------------------------------------------------------------------- Cartesian Forces: Max 0.006948840 RMS 0.003478797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008901882 RMS 0.003718150 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= -7.68D-03 DEPred=-7.26D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 5.0454D-01 6.9817D-01 Trust test= 1.06D+00 RLast= 2.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01522 0.01524 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12849 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16349 0.19896 0.22000 Eigenvalues --- 0.33555 0.37006 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39235 0.53930 0.57993 RFO step: Lambda=-1.96465682D-03 EMin= 2.36823331D-03 Quartic linear search produced a step of 0.06475. Iteration 1 RMS(Cart)= 0.06171682 RMS(Int)= 0.00101546 Iteration 2 RMS(Cart)= 0.00117586 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03626 0.00158 0.00092 0.00543 0.00636 2.04262 R2 2.03294 0.00245 0.00071 0.00768 0.00839 2.04133 R3 2.52801 0.00346 -0.00213 0.00450 0.00237 2.53038 R4 2.03743 0.00761 0.00100 0.02264 0.02364 2.06107 R5 2.76406 0.00890 -0.00946 0.02357 0.01411 2.77817 R6 2.03807 0.00751 0.00104 0.02242 0.02346 2.06153 R7 2.52798 0.00348 -0.00214 0.00452 0.00239 2.53037 R8 2.03628 0.00158 0.00092 0.00543 0.00636 2.04264 R9 2.03287 0.00246 0.00070 0.00771 0.00841 2.04128 A1 2.03576 -0.00555 -0.00367 -0.03957 -0.04324 1.99252 A2 2.13460 0.00248 0.00235 0.01826 0.02061 2.15521 A3 2.11283 0.00308 0.00132 0.02131 0.02263 2.13546 A4 2.11387 -0.00314 0.00100 -0.01399 -0.01298 2.10089 A5 2.15400 0.00667 0.00399 0.03570 0.03968 2.19368 A6 2.01531 -0.00354 -0.00499 -0.02171 -0.02670 1.98861 A7 2.01548 -0.00352 -0.00498 -0.02185 -0.02683 1.98865 A8 2.15594 0.00640 0.00373 0.03414 0.03787 2.19381 A9 2.11176 -0.00288 0.00125 -0.01230 -0.01104 2.10072 A10 2.13454 0.00249 0.00234 0.01831 0.02065 2.15519 A11 2.11275 0.00308 0.00132 0.02132 0.02264 2.13539 A12 2.03589 -0.00556 -0.00366 -0.03963 -0.04329 1.99260 D1 -3.14002 0.00000 0.00010 -0.00031 -0.00021 -3.14022 D2 -0.00041 0.00001 -0.00003 0.00075 0.00073 0.00031 D3 0.00103 0.00000 0.00007 -0.00012 -0.00005 0.00098 D4 3.14064 0.00002 -0.00006 0.00094 0.00088 3.14152 D5 -3.11278 0.00004 0.00019 0.00828 0.00848 -3.10431 D6 0.03069 0.00003 0.00031 0.00728 0.00759 0.03828 D7 0.02693 0.00006 0.00007 0.00929 0.00936 0.03629 D8 -3.11279 0.00004 0.00019 0.00829 0.00848 -3.10430 D9 -0.00040 0.00001 -0.00003 0.00075 0.00072 0.00032 D10 3.14065 0.00002 -0.00006 0.00093 0.00087 3.14152 D11 -3.14001 0.00000 0.00010 -0.00030 -0.00020 -3.14021 D12 0.00104 0.00000 0.00007 -0.00012 -0.00005 0.00099 Item Value Threshold Converged? Maximum Force 0.008902 0.000450 NO RMS Force 0.003718 0.000300 NO Maximum Displacement 0.199272 0.001800 NO RMS Displacement 0.062074 0.001200 NO Predicted change in Energy=-1.054673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.210533 0.739300 1.150764 2 1 0 -2.824600 0.759428 2.160225 3 1 0 -4.289025 0.736764 1.089672 4 6 0 -2.431121 0.719491 0.062142 5 1 0 -2.875277 0.700821 -0.933820 6 6 0 -0.960981 0.721401 0.059748 7 1 0 -0.519934 0.740060 -0.937860 8 6 0 -0.177889 0.701610 1.145718 9 1 0 -0.560417 0.681486 2.156484 10 1 0 0.900361 0.704155 1.080901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080907 0.000000 3 H 1.080224 1.814149 0.000000 4 C 1.339020 2.135035 2.123188 0.000000 5 H 2.111722 3.095015 2.468704 1.090672 0.000000 6 C 2.500224 2.808296 3.483800 1.470143 2.156880 7 H 3.406123 3.861346 4.279830 2.157096 2.355674 8 C 3.032882 2.835074 4.111668 2.500302 3.405933 9 H 2.835124 2.265527 3.878616 2.808423 3.861208 10 H 4.111637 3.878573 5.189496 3.483801 4.279551 6 7 8 9 10 6 C 0.000000 7 H 1.090913 0.000000 8 C 1.339013 2.111817 0.000000 9 H 2.135028 3.095163 1.080916 0.000000 10 H 2.123121 2.468587 1.080199 1.814184 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 -1.516427 -0.510705 0.005621 2 1 0 -1.132370 -1.520809 0.029093 3 1 0 -2.594752 -0.447813 -0.006319 4 6 0 -0.735055 0.576614 -0.007367 5 1 0 -1.177368 1.573317 -0.029889 6 6 0 0.735015 0.576553 0.007365 7 1 0 1.177547 1.573423 0.029890 8 6 0 1.516435 -0.510723 -0.005620 9 1 0 1.132409 -1.520848 -0.029100 10 1 0 2.594728 -0.447706 0.006330 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8070853 5.8015082 4.5370562 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 70.6298259354 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000165 0.000122 Ang= 0.02 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) = 0.470200175693E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 0.004049349 -0.000079690 -0.004493415 2 1 -0.000879184 0.000004315 -0.000193470 3 1 0.000024971 0.000039853 0.001143681 4 6 0.000001878 0.000018729 0.005161140 5 1 -0.001146710 -0.000056332 -0.001622840 6 6 0.000075007 -0.000016763 0.005056088 7 1 0.001083440 0.000054581 -0.001523165 8 6 -0.004084647 0.000079282 -0.004478723 9 1 0.000883458 -0.000003939 -0.000200035 10 1 -0.000007562 -0.000040036 0.001150740 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161140 RMS 0.002139059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004740963 RMS 0.001474351 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 1 2 3 DE= -1.00D-03 DEPred=-1.05D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.3115D-01 Trust test= 9.48D-01 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01529 0.01530 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10661 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16503 0.21997 0.22450 Eigenvalues --- 0.33260 0.37119 0.37230 0.37230 0.37230 Eigenvalues --- 0.37271 0.38149 0.53930 0.63461 RFO step: Lambda=-2.03359359D-04 EMin= 2.36759404D-03 Quartic linear search produced a step of -0.00472. Iteration 1 RMS(Cart)= 0.01020185 RMS(Int)= 0.00006089 Iteration 2 RMS(Cart)= 0.00005864 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04262 -0.00049 -0.00003 -0.00048 -0.00051 2.04211 R2 2.04133 -0.00009 -0.00004 0.00090 0.00086 2.04219 R3 2.53038 -0.00474 -0.00001 -0.00879 -0.00880 2.52158 R4 2.06107 0.00195 -0.00011 0.00855 0.00844 2.06951 R5 2.77817 -0.00205 -0.00007 -0.00580 -0.00587 2.77230 R6 2.06153 0.00183 -0.00011 0.00820 0.00809 2.06962 R7 2.53037 -0.00474 -0.00001 -0.00878 -0.00879 2.52157 R8 2.04264 -0.00050 -0.00003 -0.00049 -0.00052 2.04211 R9 2.04128 -0.00008 -0.00004 0.00093 0.00090 2.04218 A1 1.99252 -0.00129 0.00020 -0.01403 -0.01383 1.97869 A2 2.15521 0.00025 -0.00010 0.00435 0.00426 2.15946 A3 2.13546 0.00104 -0.00011 0.00968 0.00957 2.14503 A4 2.10089 0.00045 0.00006 -0.00033 -0.00027 2.10062 A5 2.19368 -0.00170 -0.00019 -0.00253 -0.00272 2.19097 A6 1.98861 0.00125 0.00013 0.00286 0.00299 1.99160 A7 1.98865 0.00124 0.00013 0.00278 0.00291 1.99156 A8 2.19381 -0.00170 -0.00018 -0.00280 -0.00298 2.19083 A9 2.10072 0.00046 0.00005 0.00001 0.00007 2.10079 A10 2.15519 0.00025 -0.00010 0.00435 0.00426 2.15945 A11 2.13539 0.00105 -0.00011 0.00973 0.00963 2.14502 A12 1.99260 -0.00130 0.00020 -0.01409 -0.01388 1.97872 D1 -3.14022 0.00001 0.00000 0.00058 0.00058 -3.13964 D2 0.00031 0.00000 0.00000 0.00007 0.00007 0.00038 D3 0.00098 -0.00001 0.00000 -0.00027 -0.00027 0.00071 D4 3.14152 -0.00002 0.00000 -0.00078 -0.00079 3.14073 D5 -3.10431 0.00003 -0.00004 0.01245 0.01241 -3.09189 D6 0.03828 0.00004 -0.00004 0.01293 0.01290 0.05118 D7 0.03629 0.00002 -0.00004 0.01197 0.01192 0.04821 D8 -3.10430 0.00003 -0.00004 0.01245 0.01241 -3.09189 D9 0.00032 0.00000 0.00000 0.00006 0.00006 0.00038 D10 3.14152 -0.00002 0.00000 -0.00078 -0.00079 3.14074 D11 -3.14021 0.00001 0.00000 0.00057 0.00057 -3.13964 D12 0.00099 -0.00001 0.00000 -0.00028 -0.00027 0.00071 Item Value Threshold Converged? Maximum Force 0.004741 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.020009 0.001800 NO RMS Displacement 0.010203 0.001200 NO Predicted change in Energy=-1.019702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.203250 0.741440 1.147881 2 1 0 -2.818987 0.769373 2.157504 3 1 0 -4.282858 0.736085 1.100097 4 6 0 -2.429491 0.717141 0.061037 5 1 0 -2.878439 0.691023 -0.937505 6 6 0 -0.962470 0.723754 0.058535 7 1 0 -0.516947 0.749860 -0.941604 8 6 0 -0.185151 0.699468 1.142832 9 1 0 -0.566113 0.671549 2.153707 10 1 0 0.894289 0.704823 1.091489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080637 0.000000 3 H 1.080678 1.806138 0.000000 4 C 1.334363 2.132981 2.124847 0.000000 5 H 2.111133 3.096572 2.475126 1.095136 0.000000 6 C 2.491603 2.802572 3.479939 1.467038 2.159653 7 H 3.403270 3.860602 4.283786 2.159673 2.362228 8 C 3.018396 2.823392 4.098094 2.491516 3.403186 9 H 2.823308 2.255001 3.863736 2.802414 3.860418 10 H 4.098091 3.863803 5.177248 3.479870 4.283746 6 7 8 9 10 6 C 0.000000 7 H 1.095194 0.000000 8 C 1.334360 2.111279 0.000000 9 H 2.132973 3.096692 1.080639 0.000000 10 H 2.124831 2.475294 1.080673 1.806152 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 -1.509200 -0.509150 0.007403 2 1 0 -1.126912 -1.519422 0.038773 3 1 0 -2.588634 -0.459540 -0.007668 4 6 0 -0.733417 0.576384 -0.009908 5 1 0 -1.180422 1.575685 -0.040046 6 6 0 0.733487 0.576405 0.009908 7 1 0 1.180448 1.575789 0.040044 8 6 0 1.509159 -0.509204 -0.007403 9 1 0 1.126755 -1.519434 -0.038771 10 1 0 2.588592 -0.459687 0.007668 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8163430 5.8453301 4.5646211 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 70.7003482063 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000009 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) = 0.469203335290E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 -0.000447227 0.000074150 0.000797301 2 1 -0.000218609 0.000004840 0.000141026 3 1 0.000095403 0.000002807 0.000317562 4 6 -0.000259510 -0.000095666 -0.001344001 5 1 -0.000164671 -0.000035077 0.000082346 6 6 0.000243759 0.000096206 -0.001356522 7 1 0.000160859 0.000034193 0.000118322 8 6 0.000460623 -0.000073672 0.000784148 9 1 0.000220578 -0.000004807 0.000139617 10 1 -0.000091204 -0.000002975 0.000320201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356522 RMS 0.000443404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001356023 RMS 0.000445673 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.97D-05 DEPred=-1.02D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 8.4853D-01 1.1943D-01 Trust test= 9.78D-01 RLast= 3.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.01528 0.01528 0.02681 0.02681 Eigenvalues --- 0.02681 0.02682 0.09886 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16112 0.21512 0.22000 Eigenvalues --- 0.33751 0.36678 0.37230 0.37230 0.37230 Eigenvalues --- 0.37263 0.37444 0.53930 0.75956 RFO step: Lambda=-2.05320866D-05 EMin= 2.31879843D-03 Quartic linear search produced a step of -0.02229. Iteration 1 RMS(Cart)= 0.01112833 RMS(Int)= 0.00005768 Iteration 2 RMS(Cart)= 0.00007749 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04211 0.00005 0.00001 0.00006 0.00007 2.04218 R2 2.04219 -0.00011 -0.00002 -0.00027 -0.00029 2.04190 R3 2.52158 0.00136 0.00020 0.00135 0.00155 2.52313 R4 2.06951 -0.00001 -0.00019 0.00055 0.00036 2.06987 R5 2.77230 0.00099 0.00013 0.00187 0.00200 2.77430 R6 2.06962 -0.00004 -0.00018 0.00043 0.00025 2.06987 R7 2.52157 0.00136 0.00020 0.00135 0.00155 2.52312 R8 2.04211 0.00005 0.00001 0.00005 0.00007 2.04218 R9 2.04218 -0.00011 -0.00002 -0.00026 -0.00028 2.04190 A1 1.97869 -0.00039 0.00031 -0.00336 -0.00305 1.97564 A2 2.15946 0.00013 -0.00009 0.00111 0.00102 2.16048 A3 2.14503 0.00025 -0.00021 0.00225 0.00203 2.14707 A4 2.10062 0.00014 0.00001 0.00054 0.00054 2.10116 A5 2.19097 -0.00065 0.00006 -0.00338 -0.00332 2.18764 A6 1.99160 0.00052 -0.00007 0.00284 0.00278 1.99438 A7 1.99156 0.00052 -0.00006 0.00286 0.00280 1.99436 A8 2.19083 -0.00063 0.00007 -0.00331 -0.00324 2.18759 A9 2.10079 0.00011 0.00000 0.00045 0.00045 2.10123 A10 2.15945 0.00013 -0.00009 0.00111 0.00102 2.16047 A11 2.14502 0.00026 -0.00021 0.00227 0.00205 2.14707 A12 1.97872 -0.00039 0.00031 -0.00338 -0.00307 1.97565 D1 -3.13964 0.00001 -0.00001 0.00038 0.00037 -3.13928 D2 0.00038 0.00000 0.00000 -0.00018 -0.00018 0.00020 D3 0.00071 0.00001 0.00001 0.00040 0.00040 0.00111 D4 3.14073 0.00000 0.00002 -0.00016 -0.00015 3.14059 D5 -3.09189 0.00004 -0.00028 0.01950 0.01923 -3.07267 D6 0.05118 0.00005 -0.00029 0.02004 0.01975 0.07093 D7 0.04821 0.00004 -0.00027 0.01897 0.01871 0.06692 D8 -3.09189 0.00005 -0.00028 0.01950 0.01923 -3.07267 D9 0.00038 0.00000 0.00000 -0.00018 -0.00018 0.00020 D10 3.14074 0.00000 0.00002 -0.00017 -0.00015 3.14058 D11 -3.13964 0.00001 -0.00001 0.00038 0.00037 -3.13928 D12 0.00071 0.00001 0.00001 0.00039 0.00040 0.00111 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.029119 0.001800 NO RMS Displacement 0.011125 0.001200 NO Predicted change in Energy=-1.031040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.200863 0.745267 1.147831 2 1 0 -2.814505 0.784782 2.156307 3 1 0 -4.280519 0.734732 1.105815 4 6 0 -2.430022 0.713721 0.058098 5 1 0 -2.881590 0.676185 -0.939109 6 6 0 -0.961991 0.727175 0.055623 7 1 0 -0.513808 0.764696 -0.943109 8 6 0 -0.187537 0.695642 1.142789 9 1 0 -0.570557 0.656142 2.152536 10 1 0 0.891975 0.706174 1.097191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080674 0.000000 3 H 1.080525 1.804227 0.000000 4 C 1.335181 2.134328 2.126615 0.000000 5 H 2.112351 3.098046 2.478335 1.095328 0.000000 6 C 2.491143 2.801428 3.480746 1.468095 2.162626 7 H 3.404801 3.860050 4.288018 2.162612 2.369438 8 C 3.013739 2.817113 4.093336 2.491109 3.404790 9 H 2.817070 2.247636 3.855596 2.801356 3.859993 10 H 4.093338 3.855632 5.172580 3.480724 4.288031 6 7 8 9 10 6 C 0.000000 7 H 1.095327 0.000000 8 C 1.335179 2.112390 0.000000 9 H 2.134317 3.098068 1.080673 0.000000 10 H 2.126616 2.478402 1.080526 1.804233 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 -1.506841 -0.510113 0.010353 2 1 0 -1.122574 -1.519236 0.053551 3 1 0 -2.586274 -0.466284 -0.010542 4 6 0 -0.733905 0.578325 -0.013770 5 1 0 -1.183416 1.576288 -0.055616 6 6 0 0.733932 0.578334 0.013771 7 1 0 1.183410 1.576312 0.055614 8 6 0 1.506827 -0.510130 -0.010353 9 1 0 1.122508 -1.519233 -0.053550 10 1 0 2.586263 -0.466345 0.010539 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7304834 5.8571032 4.5684092 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 70.6956499796 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000018 -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) = 0.469061806966E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 -0.000032791 0.000043206 0.000014942 2 1 -0.000048988 0.000020897 0.000042048 3 1 0.000082848 0.000005500 0.000062154 4 6 -0.000196394 -0.000082211 -0.000433117 5 1 0.000087925 -0.000031270 0.000312139 6 6 0.000185029 0.000082181 -0.000432288 7 1 -0.000083137 0.000031218 0.000315780 8 6 0.000038478 -0.000043134 0.000012779 9 1 0.000050000 -0.000020890 0.000042767 10 1 -0.000082970 -0.000005498 0.000062796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433117 RMS 0.000154076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320880 RMS 0.000105435 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.42D-05 DEPred=-1.03D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 8.4853D-01 1.1833D-01 Trust test= 1.37D+00 RLast= 3.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00128 0.01522 0.01527 0.02679 0.02681 Eigenvalues --- 0.02681 0.02682 0.10559 0.15856 0.16000 Eigenvalues --- 0.16000 0.16000 0.16149 0.20527 0.22001 Eigenvalues --- 0.34381 0.37128 0.37230 0.37230 0.37230 Eigenvalues --- 0.37276 0.40097 0.53930 0.81503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.26790853D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59769 -0.59769 Iteration 1 RMS(Cart)= 0.03026848 RMS(Int)= 0.00041137 Iteration 2 RMS(Cart)= 0.00063044 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04218 0.00002 0.00004 0.00006 0.00011 2.04228 R2 2.04190 -0.00009 -0.00017 -0.00029 -0.00047 2.04143 R3 2.52313 0.00010 0.00092 -0.00034 0.00059 2.52372 R4 2.06987 -0.00032 0.00022 -0.00066 -0.00044 2.06943 R5 2.77430 0.00011 0.00119 0.00031 0.00151 2.77581 R6 2.06987 -0.00032 0.00015 -0.00070 -0.00055 2.06932 R7 2.52312 0.00010 0.00093 -0.00033 0.00060 2.52372 R8 2.04218 0.00002 0.00004 0.00007 0.00010 2.04228 R9 2.04190 -0.00009 -0.00017 -0.00029 -0.00046 2.04144 A1 1.97564 -0.00008 -0.00183 -0.00207 -0.00389 1.97174 A2 2.16048 0.00004 0.00061 0.00083 0.00144 2.16192 A3 2.14707 0.00004 0.00122 0.00124 0.00245 2.14952 A4 2.10116 0.00003 0.00033 0.00001 0.00033 2.10149 A5 2.18764 -0.00015 -0.00199 -0.00132 -0.00331 2.18434 A6 1.99438 0.00013 0.00166 0.00131 0.00297 1.99735 A7 1.99436 0.00013 0.00167 0.00133 0.00300 1.99736 A8 2.18759 -0.00014 -0.00194 -0.00129 -0.00323 2.18436 A9 2.10123 0.00002 0.00027 -0.00004 0.00022 2.10146 A10 2.16047 0.00004 0.00061 0.00084 0.00145 2.16192 A11 2.14707 0.00004 0.00123 0.00124 0.00247 2.14954 A12 1.97565 -0.00008 -0.00184 -0.00208 -0.00392 1.97173 D1 -3.13928 0.00002 0.00022 0.00187 0.00209 -3.13719 D2 0.00020 0.00001 -0.00011 0.00021 0.00010 0.00029 D3 0.00111 0.00001 0.00024 0.00066 0.00090 0.00201 D4 3.14059 -0.00001 -0.00009 -0.00100 -0.00109 3.13949 D5 -3.07267 0.00006 0.01149 0.04441 0.05590 -3.01677 D6 0.07093 0.00008 0.01180 0.04598 0.05779 0.12872 D7 0.06692 0.00005 0.01118 0.04283 0.05401 0.12093 D8 -3.07267 0.00006 0.01149 0.04441 0.05590 -3.01677 D9 0.00020 0.00001 -0.00011 0.00020 0.00009 0.00029 D10 3.14058 -0.00001 -0.00009 -0.00100 -0.00109 3.13949 D11 -3.13928 0.00002 0.00022 0.00187 0.00208 -3.13719 D12 0.00111 0.00001 0.00024 0.00066 0.00090 0.00201 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.085983 0.001800 NO RMS Displacement 0.030256 0.001200 NO Predicted change in Energy=-8.828689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.198805 0.756282 1.146928 2 1 0 -2.811808 0.830283 2.153276 3 1 0 -4.278194 0.731068 1.111081 4 6 0 -2.430287 0.703651 0.055988 5 1 0 -2.883526 0.633054 -0.938406 6 6 0 -0.961780 0.737243 0.053540 7 1 0 -0.511873 0.807825 -0.942305 8 6 0 -0.189599 0.684627 1.141896 9 1 0 -0.573213 0.610641 2.149537 10 1 0 0.889669 0.709841 1.102439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080730 0.000000 3 H 1.080278 1.801749 0.000000 4 C 1.335493 2.135465 2.128082 0.000000 5 H 2.112630 3.098796 2.480948 1.095094 0.000000 6 C 2.490007 2.800026 3.480952 1.468893 2.165161 7 H 3.403991 3.856531 4.290391 2.165122 2.378087 8 C 3.010062 2.814265 4.088974 2.490028 3.404050 9 H 2.814279 2.249348 3.849646 2.800057 3.856610 10 H 4.088979 3.849636 5.167913 3.480977 4.290448 6 7 8 9 10 6 C 0.000000 7 H 1.095038 0.000000 8 C 1.335496 2.112565 0.000000 9 H 2.135465 3.098730 1.080728 0.000000 10 H 2.128098 2.480907 1.080283 1.801743 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 -1.504907 -0.510232 0.018771 2 1 0 -1.120451 -1.517223 0.097126 3 1 0 -2.583879 -0.472587 -0.018676 4 6 0 -0.734026 0.579427 -0.025117 5 1 0 -1.184780 1.574575 -0.100820 6 6 0 0.734007 0.579428 0.025117 7 1 0 1.184744 1.574523 0.100821 8 6 0 1.504921 -0.510211 -0.018771 9 1 0 1.120493 -1.517211 -0.097128 10 1 0 2.583899 -0.472552 0.018675 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6750952 5.8651626 4.5742776 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 70.6970425366 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000015 -0.000007 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) = 0.468883273277E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.000049025 0.000083398 -0.000151196 2 1 0.000165049 0.000030741 -0.000050707 3 1 -0.000011259 -0.000019610 -0.000223345 4 6 0.000000103 -0.000046054 0.000148891 5 1 0.000276094 -0.000060055 0.000278458 6 6 -0.000003407 0.000044488 0.000168553 7 1 -0.000265166 0.000061905 0.000251577 8 6 -0.000052142 -0.000083637 -0.000147723 9 1 -0.000165741 -0.000030883 -0.000049403 10 1 0.000007445 0.000019708 -0.000225106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278458 RMS 0.000138611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478617 RMS 0.000213595 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.79D-05 DEPred=-8.83D-06 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4853D-01 3.3687D-01 Trust test= 2.02D+00 RLast= 1.12D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- -4.82845 0.00000 0.01518 0.01525 0.02673 Eigenvalues --- 0.02681 0.02681 0.02687 0.11522 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.17309 0.22000 Eigenvalues --- 0.34227 0.36275 0.37230 0.37230 0.37230 Eigenvalues --- 0.37324 0.37554 0.53928 0.57299 Eigenvalue 2 is 2.87D-06 Eigenvector: D6 D5 D8 D7 A12 1 0.51482 0.49768 0.49767 0.48053 -0.03589 A1 A5 A8 A7 A6 1 -0.03565 -0.03047 -0.02974 0.02791 0.02764 Use linear search instead of GDIIS. RFO step: Lambda=-4.82845153D+00 EMin=-4.82845129D+00 I= 1 Eig= -4.83D+00 Dot1= 6.60D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.60D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.25D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.24613358 RMS(Int)= 0.02833900 Iteration 2 RMS(Cart)= 0.05255271 RMS(Int)= 0.00031314 Iteration 3 RMS(Cart)= 0.00031347 RMS(Int)= 0.00000497 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04228 0.00001 0.00000 -0.00274 -0.00274 2.03954 R2 2.04143 0.00002 0.00000 0.04611 0.04611 2.08754 R3 2.52372 -0.00046 0.00000 -0.21269 -0.21269 2.31103 R4 2.06943 -0.00036 0.00000 -0.00796 -0.00796 2.06147 R5 2.77581 -0.00048 0.00000 -0.24113 -0.24113 2.53468 R6 2.06932 -0.00033 0.00000 0.00481 0.00481 2.07413 R7 2.52372 -0.00046 0.00000 -0.21465 -0.21465 2.30907 R8 2.04228 0.00001 0.00000 -0.00261 -0.00261 2.03967 R9 2.04144 0.00002 0.00000 0.04503 0.04503 2.08647 A1 1.97174 0.00027 0.00000 0.15115 0.15115 2.12289 A2 2.16192 -0.00008 0.00000 -0.05402 -0.05402 2.10789 A3 2.14952 -0.00019 0.00000 -0.09713 -0.09713 2.05239 A4 2.10149 0.00000 0.00000 -0.01098 -0.01098 2.09052 A5 2.18434 0.00029 0.00000 0.18940 0.18940 2.37373 A6 1.99735 -0.00028 0.00000 -0.17842 -0.17842 1.81893 A7 1.99736 -0.00028 0.00000 -0.17863 -0.17863 1.81873 A8 2.18436 0.00028 0.00000 0.18327 0.18327 2.36763 A9 2.10146 0.00000 0.00000 -0.00464 -0.00464 2.09682 A10 2.16192 -0.00008 0.00000 -0.05422 -0.05422 2.10770 A11 2.14954 -0.00019 0.00000 -0.09800 -0.09800 2.05154 A12 1.97173 0.00027 0.00000 0.15222 0.15222 2.12395 D1 -3.13719 0.00004 0.00000 0.00454 0.00454 -3.13265 D2 0.00029 0.00002 0.00000 0.00260 0.00259 0.00289 D3 0.00201 0.00001 0.00000 0.00405 0.00406 0.00607 D4 3.13949 -0.00001 0.00000 0.00212 0.00211 -3.14158 D5 -3.01677 0.00011 0.00000 0.02200 0.02200 -2.99477 D6 0.12872 0.00013 0.00000 0.02355 0.02353 0.15225 D7 0.12093 0.00010 0.00000 0.02045 0.02047 0.14140 D8 -3.01677 0.00011 0.00000 0.02201 0.02200 -2.99476 D9 0.00029 0.00002 0.00000 0.00263 0.00262 0.00291 D10 3.13949 -0.00001 0.00000 0.00212 0.00211 -3.14158 D11 -3.13719 0.00004 0.00000 0.00459 0.00460 -3.13259 D12 0.00201 0.00001 0.00000 0.00408 0.00409 0.00610 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.639463 0.001800 NO RMS Displacement 0.246679 0.001200 NO Predicted change in Energy=-8.697811D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.242508 0.767021 1.117154 2 1 0 -2.993228 0.852608 2.163756 3 1 0 -4.291389 0.728134 0.772692 4 6 0 -2.364796 0.712651 0.267297 5 1 0 -2.635253 0.634688 -0.786648 6 6 0 -1.023603 0.728393 0.262920 7 1 0 -0.758621 0.806587 -0.799323 8 6 0 -0.146284 0.673794 1.111678 9 1 0 -0.395362 0.588458 2.158419 10 1 0 0.901627 0.712183 0.766028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079278 0.000000 3 H 1.104679 1.906770 0.000000 4 C 1.222944 2.002766 1.991839 0.000000 5 H 2.002681 2.980019 2.276632 1.090883 0.000000 6 C 2.377972 2.740079 3.307309 1.341293 1.925563 7 H 3.137538 3.711526 3.867535 1.930363 1.884532 8 C 3.097632 3.040383 4.159297 2.374085 3.130517 9 H 3.036834 2.611267 4.137484 2.733210 3.700361 10 H 4.159345 4.140442 5.193044 3.304277 3.863461 6 7 8 9 10 6 C 0.000000 7 H 1.097583 0.000000 8 C 1.221908 2.011098 0.000000 9 H 2.001796 2.987938 1.079346 0.000000 10 H 1.989947 2.283781 1.104113 1.906893 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 -1.549645 -0.419030 0.016495 2 1 0 -1.304655 -1.466225 0.107064 3 1 0 -2.596719 -0.071997 -0.042840 4 6 0 -0.668951 0.428656 -0.020910 5 1 0 -0.935245 1.483248 -0.104269 6 6 0 0.671689 0.429738 0.020922 7 1 0 0.937714 1.491341 0.104106 8 6 0 1.547811 -0.421185 -0.016476 9 1 0 1.297864 -1.467327 -0.106494 10 1 0 2.595624 -0.078105 0.042243 --------------------------------------------------------------------- Rotational constants (GHZ): 28.8316974 5.7968687 4.8324939 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 72.5619723419 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000071 0.002170 0.000390 Ang= 0.25 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) = 0.122220337771 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0092 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 -0.145838184 0.008754357 0.135282436 2 1 -0.011861548 0.000603255 0.010385911 3 1 -0.001478789 0.001393476 0.016524653 4 6 0.007016165 -0.013254605 -0.141038610 5 1 -0.020131064 -0.002501422 -0.021273259 6 6 -0.008585204 0.013624731 -0.145088267 7 1 0.019278760 0.002214660 -0.017621047 8 6 0.147752179 -0.008834707 0.135838726 9 1 0.011914925 -0.000604238 0.010418694 10 1 0.001932760 -0.001395507 0.016570762 ------------------------------------------------------------------- Cartesian Forces: Max 0.147752179 RMS 0.064302108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.229614541 RMS 0.064910947 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 1 2 3 4 5 7 6 ITU= 0 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 -0.99467. Iteration 1 RMS(Cart)= 0.22699982 RMS(Int)= 0.02416829 Iteration 2 RMS(Cart)= 0.03447309 RMS(Int)= 0.00033165 Iteration 3 RMS(Cart)= 0.00051250 RMS(Int)= 0.00000013 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03954 0.00738 0.00273 0.00000 0.00273 2.04227 R2 2.08754 -0.00380 -0.04586 0.00000 -0.04586 2.04168 R3 2.31103 0.22743 0.21155 0.00000 0.21155 2.52258 R4 2.06147 0.02572 0.00791 0.00000 0.00791 2.06938 R5 2.53468 0.17234 0.23984 0.00000 0.23984 2.77452 R6 2.07413 0.02187 -0.00479 0.00000 -0.00479 2.06935 R7 2.30907 0.22961 0.21351 0.00000 0.21351 2.52258 R8 2.03967 0.00740 0.00260 0.00000 0.00260 2.04227 R9 2.08647 -0.00340 -0.04479 0.00000 -0.04479 2.04168 A1 2.12289 -0.02076 -0.15035 0.00000 -0.15035 1.97255 A2 2.10789 0.00768 0.05374 0.00000 0.05374 2.16163 A3 2.05239 0.01308 0.09661 0.00000 0.09661 2.14900 A4 2.09052 -0.00348 0.01092 0.00000 0.01092 2.10144 A5 2.37373 -0.02233 -0.18839 0.00000 -0.18839 2.18534 A6 1.81893 0.02581 0.17747 0.00000 0.17747 1.99640 A7 1.81873 0.02545 0.17768 0.00000 0.17768 1.99640 A8 2.36763 -0.02096 -0.18229 0.00000 -0.18229 2.18534 A9 2.09682 -0.00449 0.00462 0.00000 0.00462 2.10143 A10 2.10770 0.00764 0.05393 0.00000 0.05393 2.16163 A11 2.05154 0.01328 0.09748 0.00000 0.09748 2.14901 A12 2.12395 -0.02092 -0.15141 0.00000 -0.15141 1.97254 D1 -3.13265 -0.00019 -0.00452 0.00000 -0.00452 -3.13716 D2 0.00289 0.00006 -0.00258 0.00000 -0.00258 0.00031 D3 0.00607 -0.00024 -0.00404 0.00000 -0.00404 0.00203 D4 -3.14158 0.00002 -0.00210 0.00000 -0.00210 3.13951 D5 -2.99477 0.00042 -0.02188 0.00000 -0.02188 -3.01665 D6 0.15225 0.00024 -0.02341 0.00000 -0.02341 0.12884 D7 0.14140 0.00060 -0.02036 0.00000 -0.02036 0.12104 D8 -2.99476 0.00043 -0.02189 0.00000 -0.02189 -3.01665 D9 0.00291 0.00005 -0.00261 0.00000 -0.00261 0.00031 D10 -3.14158 0.00001 -0.00210 0.00000 -0.00210 3.13950 D11 -3.13259 -0.00020 -0.00458 0.00000 -0.00458 -3.13717 D12 0.00610 -0.00024 -0.00407 0.00000 -0.00407 0.00203 Item Value Threshold Converged? Maximum Force 0.229615 0.000450 NO RMS Force 0.064911 0.000300 NO Maximum Displacement 0.635960 0.001800 NO RMS Displacement 0.245357 0.001200 NO Predicted change in Energy=-7.606837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.199216 0.756227 1.146744 2 1 0 -2.812974 0.830319 2.153366 3 1 0 -4.278675 0.730866 1.109227 4 6 0 -2.429918 0.703638 0.057087 5 1 0 -2.882178 0.632967 -0.937724 6 6 0 -0.962092 0.737249 0.054670 7 1 0 -0.513112 0.807896 -0.941605 8 6 0 -0.189217 0.684687 1.141792 9 1 0 -0.572151 0.610622 2.149678 10 1 0 0.890115 0.710044 1.100738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080722 0.000000 3 H 1.080408 1.802331 0.000000 4 C 1.334893 2.134752 2.127356 0.000000 5 H 2.112040 3.098156 2.479878 1.095071 0.000000 6 C 2.489521 2.799813 3.480209 1.468213 2.163897 7 H 3.402797 3.855997 4.288509 2.163886 2.375519 8 C 3.010853 2.815776 4.089848 2.489515 3.402807 9 H 2.815768 2.251571 3.851665 2.799802 3.856005 10 H 4.089851 3.851670 5.168839 3.480211 4.288526 6 7 8 9 10 6 C 0.000000 7 H 1.095051 0.000000 8 C 1.334890 2.112020 0.000000 9 H 2.134748 3.098134 1.080721 0.000000 10 H 2.127362 2.479876 1.080410 1.802326 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 -1.505310 -0.509755 0.018758 2 1 0 -1.121587 -1.517012 0.097179 3 1 0 -2.584351 -0.470462 -0.018799 4 6 0 -0.733676 0.578636 -0.025099 5 1 0 -1.183471 1.574190 -0.100846 6 6 0 0.733679 0.578638 0.025099 7 1 0 1.183470 1.574172 0.100846 8 6 0 1.505309 -0.509753 -0.018758 9 1 0 1.121580 -1.517007 -0.097178 10 1 0 2.584352 -0.470475 0.018796 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7097370 5.8637816 4.5751309 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 70.7050533422 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000012 0.000004 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000071 -0.002158 -0.000386 Ang= -0.25 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) = 0.468865983715E-01 A.U. after 7 cycles NFock= 6 Conv=0.53D-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 -0.000406474 0.000112024 0.000465544 2 1 0.000109075 0.000032021 0.000001392 3 1 0.000016916 -0.000012786 -0.000139868 4 6 -0.000051201 -0.000098860 -0.000523753 5 1 0.000179834 -0.000068885 0.000196799 6 6 0.000044302 0.000098522 -0.000518576 7 1 -0.000175658 0.000069473 0.000187898 8 6 0.000410920 -0.000112227 0.000468692 9 1 -0.000109326 -0.000032138 0.000002586 10 1 -0.000018386 0.000012856 -0.000140714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523753 RMS 0.000229199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438358 RMS 0.000154230 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01523 0.01526 0.02677 0.02681 Eigenvalues --- 0.02681 0.02747 0.10492 0.15550 0.16000 Eigenvalues --- 0.16000 0.16002 0.16049 0.20747 0.22000 Eigenvalues --- 0.35727 0.37221 0.37230 0.37230 0.37231 Eigenvalues --- 0.37892 0.45499 0.53968 0.84339 RFO step: Lambda=-2.04898851D-04 EMin= 1.42591903D-06 Quartic linear search produced a step of -0.01663. Iteration 1 RMS(Cart)= 0.10847957 RMS(Int)= 0.10367321 Iteration 2 RMS(Cart)= 0.10841960 RMS(Int)= 0.03425659 Iteration 3 RMS(Cart)= 0.05435915 RMS(Int)= 0.00118624 Iteration 4 RMS(Cart)= 0.00171268 RMS(Int)= 0.00001227 Iteration 5 RMS(Cart)= 0.00000115 RMS(Int)= 0.00001225 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04227 0.00004 0.00000 0.00446 0.00446 2.04673 R2 2.04168 -0.00001 0.00000 0.01057 0.01056 2.05224 R3 2.52258 0.00043 0.00002 -0.00465 -0.00463 2.51796 R4 2.06938 -0.00025 0.00000 -0.00071 -0.00071 2.06868 R5 2.77452 0.00015 0.00002 -0.00236 -0.00234 2.77218 R6 2.06935 -0.00024 0.00000 0.00151 0.00150 2.07085 R7 2.52258 0.00044 0.00002 -0.00546 -0.00544 2.51714 R8 2.04227 0.00004 0.00000 0.00440 0.00440 2.04666 R9 2.04168 -0.00001 0.00000 0.01039 0.01039 2.05207 A1 1.97255 0.00016 -0.00001 -0.01794 -0.01796 1.95459 A2 2.16163 -0.00004 0.00000 0.00660 0.00659 2.16823 A3 2.14900 -0.00012 0.00001 0.01136 0.01136 2.16036 A4 2.10144 0.00000 0.00000 0.01103 0.01101 2.11244 A5 2.18534 0.00017 -0.00002 -0.01706 -0.01709 2.16825 A6 1.99640 -0.00017 0.00002 0.00599 0.00598 2.00238 A7 1.99640 -0.00017 0.00002 0.00663 0.00662 2.00303 A8 2.18534 0.00017 -0.00002 -0.01668 -0.01671 2.16862 A9 2.10143 0.00000 0.00000 0.01001 0.00999 2.11142 A10 2.16163 -0.00004 0.00000 0.00642 0.00642 2.16805 A11 2.14901 -0.00012 0.00001 0.01155 0.01155 2.16056 A12 1.97254 0.00017 -0.00001 -0.01795 -0.01798 1.95456 D1 -3.13716 0.00003 0.00000 0.00653 0.00654 -3.13063 D2 0.00031 0.00002 0.00000 -0.00618 -0.00620 -0.00589 D3 0.00203 0.00001 0.00000 0.01489 0.01490 0.01693 D4 3.13951 -0.00001 0.00000 0.00217 0.00216 -3.14152 D5 -3.01665 0.00011 0.00000 0.49464 0.49464 -2.52201 D6 0.12884 0.00013 0.00000 0.50675 0.50673 0.63557 D7 0.12104 0.00010 0.00000 0.48262 0.48264 0.60368 D8 -3.01665 0.00011 0.00000 0.49473 0.49473 -2.52192 D9 0.00031 0.00002 0.00000 -0.00620 -0.00621 -0.00591 D10 3.13950 -0.00001 0.00000 0.00200 0.00199 3.14150 D11 -3.13717 0.00003 0.00000 0.00659 0.00660 -3.13057 D12 0.00203 0.00001 0.00000 0.01480 0.01480 0.01684 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.737005 0.001800 NO RMS Displacement 0.263135 0.001200 NO Predicted change in Energy=-2.030508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.210572 0.859233 1.124373 2 1 0 -2.857410 1.220325 2.082471 3 1 0 -4.286038 0.708498 1.117921 4 6 0 -2.422722 0.620382 0.076684 5 1 0 -2.837547 0.265087 -0.872023 6 6 0 -0.969439 0.820332 0.074428 7 1 0 -0.556462 1.175902 -0.876310 8 6 0 -0.178203 0.581723 1.119065 9 1 0 -0.528184 0.220677 2.078310 10 1 0 0.897159 0.732357 1.109053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083081 0.000000 3 H 1.085997 1.798139 0.000000 4 C 1.332445 2.138239 2.136326 0.000000 5 H 2.116071 3.105143 2.500924 1.094697 0.000000 6 C 2.475192 2.785079 3.478680 1.466975 2.166541 7 H 3.338759 3.748429 4.255016 2.167885 2.456207 8 C 3.045046 2.917895 4.109791 2.475059 3.337185 9 H 2.917696 2.534680 3.909192 2.784877 3.746945 10 H 4.109719 3.909277 5.183260 3.478496 4.253356 6 7 8 9 10 6 C 0.000000 7 H 1.095847 0.000000 8 C 1.332012 2.116046 0.000000 9 H 2.137717 3.105323 1.083047 0.000000 10 H 2.135972 2.500283 1.085907 1.798021 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 -1.520110 -0.488062 0.088157 2 1 0 -1.180923 -1.446821 0.460714 3 1 0 -2.589940 -0.479645 -0.098343 4 6 0 -0.722832 0.558202 -0.124182 5 1 0 -1.123859 1.507682 -0.493002 6 6 0 0.722980 0.557802 0.124100 7 1 0 1.125602 1.507769 0.493344 8 6 0 1.519829 -0.488262 -0.088118 9 1 0 1.180334 -1.446849 -0.460736 10 1 0 2.589589 -0.480215 0.098279 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1140801 5.7194391 4.6231020 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 70.6521714003 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000006 0.001634 0.000073 Ang= -0.19 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) = 0.466142514907E-01 A.U. after 13 cycles NFock= 12 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 -0.004510450 -0.000347546 0.003812258 2 1 0.000821548 -0.000073082 -0.001489828 3 1 0.002800153 0.000416201 -0.001375075 4 6 -0.001859355 -0.000102660 -0.001170194 5 1 0.000442144 -0.000101178 0.000174615 6 6 0.001839579 0.000398564 -0.001991149 7 1 -0.000745995 -0.000072784 0.000601107 8 6 0.004774432 0.000229836 0.004224131 9 1 -0.000817892 0.000059264 -0.001429488 10 1 -0.002744164 -0.000406615 -0.001356378 ------------------------------------------------------------------- Cartesian Forces: Max 0.004774432 RMS 0.001951493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002822599 RMS 0.001116034 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 8 9 DE= -2.72D-04 DEPred=-2.03D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 9.91D-01 DXNew= 8.4853D-01 2.9728D+00 Trust test= 1.34D+00 RLast= 9.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.01482 0.01530 0.02591 0.02681 Eigenvalues --- 0.02681 0.02844 0.09131 0.15014 0.16000 Eigenvalues --- 0.16000 0.16004 0.16112 0.21071 0.22000 Eigenvalues --- 0.31311 0.37147 0.37230 0.37230 0.37231 Eigenvalues --- 0.37844 0.53505 0.57770 0.79483 RFO step: Lambda=-1.78147891D-04 EMin= 7.47761948D-05 Quartic linear search produced a step of 0.03297. Iteration 1 RMS(Cart)= 0.10969616 RMS(Int)= 0.01381140 Iteration 2 RMS(Cart)= 0.02296031 RMS(Int)= 0.00018892 Iteration 3 RMS(Cart)= 0.00025963 RMS(Int)= 0.00001580 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04673 -0.00107 0.00015 0.00123 0.00138 2.04811 R2 2.05224 -0.00282 0.00035 0.00292 0.00326 2.05550 R3 2.51796 0.00127 -0.00015 0.00208 0.00192 2.51988 R4 2.06868 -0.00029 -0.00002 -0.00706 -0.00709 2.06159 R5 2.77218 0.00231 -0.00008 0.00343 0.00335 2.77553 R6 2.07085 -0.00083 0.00005 -0.00592 -0.00587 2.06499 R7 2.51714 0.00187 -0.00018 0.00211 0.00193 2.51907 R8 2.04666 -0.00102 0.00014 0.00128 0.00143 2.04809 R9 2.05207 -0.00276 0.00034 0.00285 0.00319 2.05526 A1 1.95459 0.00178 -0.00059 0.01159 0.01099 1.96558 A2 2.16823 -0.00086 0.00022 -0.00494 -0.00473 2.16349 A3 2.16036 -0.00092 0.00037 -0.00661 -0.00625 2.15411 A4 2.11244 0.00004 0.00036 0.00978 0.01012 2.12257 A5 2.16825 0.00061 -0.00056 -0.00610 -0.00668 2.16157 A6 2.00238 -0.00065 0.00020 -0.00381 -0.00363 1.99875 A7 2.00303 -0.00078 0.00022 -0.00382 -0.00361 1.99941 A8 2.16862 0.00064 -0.00055 -0.00563 -0.00620 2.16243 A9 2.11142 0.00014 0.00033 0.00932 0.00963 2.12105 A10 2.16805 -0.00083 0.00021 -0.00497 -0.00476 2.16328 A11 2.16056 -0.00092 0.00038 -0.00656 -0.00619 2.15437 A12 1.95456 0.00175 -0.00059 0.01157 0.01097 1.96553 D1 -3.13063 0.00025 0.00022 0.01163 0.01186 -3.11876 D2 -0.00589 0.00023 -0.00020 0.00148 0.00126 -0.00463 D3 0.01693 -0.00038 0.00049 0.00370 0.00421 0.02114 D4 -3.14152 -0.00040 0.00007 -0.00645 -0.00639 3.13527 D5 -2.52201 0.00013 0.01631 0.21894 0.23525 -2.28676 D6 0.63557 0.00015 0.01671 0.22840 0.24507 0.88064 D7 0.60368 0.00012 0.01591 0.20949 0.22545 0.82913 D8 -2.52192 0.00013 0.01631 0.21896 0.23527 -2.28666 D9 -0.00591 0.00023 -0.00020 0.00145 0.00122 -0.00468 D10 3.14150 -0.00039 0.00007 -0.00645 -0.00641 3.13509 D11 -3.13057 0.00025 0.00022 0.01159 0.01183 -3.11874 D12 0.01684 -0.00037 0.00049 0.00369 0.00420 0.02103 Item Value Threshold Converged? Maximum Force 0.002823 0.000450 NO RMS Force 0.001116 0.000300 NO Maximum Displacement 0.338766 0.001800 NO RMS Displacement 0.130089 0.001200 NO Predicted change in Energy=-1.210644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234240 0.906209 1.108495 2 1 0 -2.910553 1.399525 2.017624 3 1 0 -4.302879 0.703504 1.100236 4 6 0 -2.417449 0.582207 0.105502 5 1 0 -2.788288 0.104427 -0.802447 6 6 0 -0.974872 0.858231 0.103449 7 1 0 -0.605330 1.336760 -0.806791 8 6 0 -0.154607 0.534720 1.103195 9 1 0 -0.475046 0.041410 2.013465 10 1 0 0.913847 0.737524 1.091245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083812 0.000000 3 H 1.087725 1.806825 0.000000 4 C 1.333463 2.137141 2.135194 0.000000 5 H 2.119771 3.105644 2.504612 1.090947 0.000000 6 C 2.473290 2.775595 3.477521 1.468749 2.162718 7 H 3.280985 3.646274 4.208281 2.164579 2.506785 8 C 3.101963 3.029737 4.151705 2.473480 3.279162 9 H 3.029851 2.788581 3.990571 2.775917 3.644780 10 H 4.151552 3.990296 5.216845 3.477549 4.206268 6 7 8 9 10 6 C 0.000000 7 H 1.092743 0.000000 8 C 1.333036 2.120015 0.000000 9 H 2.136628 3.106243 1.083802 0.000000 10 H 2.134847 2.503901 1.087597 1.806680 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 -1.547001 -0.467901 0.112094 2 1 0 -1.248816 -1.377644 0.620131 3 1 0 -2.604733 -0.457745 -0.141373 4 6 0 -0.713924 0.533686 -0.172386 5 1 0 -1.059952 1.442330 -0.667155 6 6 0 0.713839 0.533177 0.172162 7 1 0 1.061718 1.442721 0.667942 8 6 0 1.546856 -0.467978 -0.112016 9 1 0 1.248728 -1.377637 -0.620216 10 1 0 2.604434 -0.457925 0.141545 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7472759 5.5247355 4.6251366 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 70.5567868392 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000001 0.003512 -0.000027 Ang= 0.40 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) = 0.465792239276E-01 A.U. after 13 cycles NFock= 12 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 -0.003503504 -0.000672365 0.001375538 2 1 0.000349019 -0.000931503 -0.001601418 3 1 0.003725734 0.000755100 -0.000679081 4 6 -0.002287683 0.001815584 0.001795086 5 1 -0.000385060 -0.001074811 -0.000926927 6 6 0.002430645 -0.001277319 0.000756881 7 1 -0.000029909 0.000700083 -0.000265535 8 6 0.003697890 0.000510496 0.001760827 9 1 -0.000342493 0.000914633 -0.001554787 10 1 -0.003654637 -0.000739897 -0.000660585 ------------------------------------------------------------------- Cartesian Forces: Max 0.003725734 RMS 0.001736097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003795919 RMS 0.001187681 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 9 10 DE= -3.50D-05 DEPred=-1.21D-04 R= 2.89D-01 Trust test= 2.89D-01 RLast= 4.72D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.01540 0.01628 0.02639 0.02681 Eigenvalues --- 0.02681 0.02888 0.04011 0.15003 0.15998 Eigenvalues --- 0.16000 0.16000 0.16047 0.20603 0.22001 Eigenvalues --- 0.33035 0.37149 0.37230 0.37230 0.37230 Eigenvalues --- 0.37912 0.43093 0.53928 0.75703 RFO step: Lambda=-3.35646573D-04 EMin= 4.53915575D-04 Quartic linear search produced a step of -0.38835. Iteration 1 RMS(Cart)= 0.10823547 RMS(Int)= 0.01368845 Iteration 2 RMS(Cart)= 0.02052288 RMS(Int)= 0.00019433 Iteration 3 RMS(Cart)= 0.00030351 RMS(Int)= 0.00003241 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04811 -0.00166 -0.00054 -0.00493 -0.00547 2.04264 R2 2.05550 -0.00380 -0.00127 -0.01131 -0.01258 2.04292 R3 2.51988 -0.00124 -0.00075 0.00759 0.00685 2.52672 R4 2.06159 0.00137 0.00275 -0.01019 -0.00744 2.05415 R5 2.77553 0.00208 -0.00130 0.01217 0.01087 2.78640 R6 2.06499 0.00052 0.00228 -0.01166 -0.00939 2.05560 R7 2.51907 -0.00069 -0.00075 0.00899 0.00823 2.52731 R8 2.04809 -0.00162 -0.00055 -0.00473 -0.00528 2.04281 R9 2.05526 -0.00372 -0.00124 -0.01115 -0.01239 2.04287 A1 1.96558 0.00101 -0.00427 0.04492 0.04061 2.00619 A2 2.16349 -0.00075 0.00184 -0.01914 -0.01734 2.14615 A3 2.15411 -0.00026 0.00243 -0.02580 -0.02341 2.13070 A4 2.12257 -0.00012 -0.00393 0.00641 0.00245 2.12502 A5 2.16157 0.00025 0.00259 0.00791 0.01047 2.17205 A6 1.99875 -0.00012 0.00141 -0.01407 -0.01269 1.98606 A7 1.99941 -0.00025 0.00140 -0.01518 -0.01381 1.98561 A8 2.16243 0.00024 0.00241 0.00832 0.01070 2.17312 A9 2.12105 0.00003 -0.00374 0.00712 0.00335 2.12440 A10 2.16328 -0.00072 0.00185 -0.01891 -0.01709 2.14619 A11 2.15437 -0.00027 0.00240 -0.02596 -0.02359 2.13078 A12 1.96553 0.00099 -0.00426 0.04484 0.04055 2.00608 D1 -3.11876 -0.00035 -0.00461 -0.00129 -0.00593 -3.12470 D2 -0.00463 -0.00001 -0.00049 0.01016 0.00970 0.00507 D3 0.02114 -0.00046 -0.00164 -0.02132 -0.02299 -0.00185 D4 3.13527 -0.00012 0.00248 -0.00987 -0.00735 3.12792 D5 -2.28676 -0.00010 -0.09136 -0.14364 -0.23500 -2.52176 D6 0.88064 -0.00042 -0.09517 -0.15478 -0.24988 0.63076 D7 0.82913 0.00022 -0.08755 -0.13265 -0.22028 0.60885 D8 -2.28666 -0.00010 -0.09136 -0.14380 -0.23516 -2.52182 D9 -0.00468 -0.00001 -0.00048 0.01011 0.00968 0.00500 D10 3.13509 -0.00012 0.00249 -0.00961 -0.00709 3.12800 D11 -3.11874 -0.00035 -0.00459 -0.00147 -0.00610 -3.12484 D12 0.02103 -0.00046 -0.00163 -0.02120 -0.02287 -0.00183 Item Value Threshold Converged? Maximum Force 0.003796 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.330540 0.001800 NO RMS Displacement 0.127169 0.001200 NO Predicted change in Energy=-2.041612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.220921 0.857623 1.134624 2 1 0 -2.850656 1.224610 2.081518 3 1 0 -4.290923 0.710005 1.089740 4 6 0 -2.426765 0.620868 0.085310 5 1 0 -2.822365 0.266410 -0.863085 6 6 0 -0.965745 0.819778 0.083349 7 1 0 -0.572904 1.174699 -0.866896 8 6 0 -0.167424 0.583202 1.129932 9 1 0 -0.534038 0.216097 2.078303 10 1 0 0.902324 0.731224 1.081176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080919 0.000000 3 H 1.081069 1.822859 0.000000 4 C 1.337085 2.128153 2.119413 0.000000 5 H 2.121137 3.096714 2.483338 1.087011 0.000000 6 C 2.488460 2.776591 3.475872 1.474500 2.156152 7 H 3.334458 3.726095 4.227059 2.156438 2.425918 8 C 3.065808 2.918331 4.125645 2.489433 3.334844 9 H 2.919149 2.526623 3.916043 2.778179 3.727028 10 H 4.125529 3.915223 5.193298 3.476603 4.227235 6 7 8 9 10 6 C 0.000000 7 H 1.087777 0.000000 8 C 1.337394 2.121699 0.000000 9 H 2.128531 3.097519 1.081009 0.000000 10 H 2.119713 2.483537 1.081041 1.822843 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 -1.530222 -0.492486 0.086152 2 1 0 -1.173748 -1.439904 0.465242 3 1 0 -2.594632 -0.446100 -0.097123 4 6 0 -0.727132 0.555718 -0.123877 5 1 0 -1.109342 1.504673 -0.491291 6 6 0 0.726430 0.555628 0.123726 7 1 0 1.108526 1.505315 0.491633 8 6 0 1.530742 -0.492069 -0.086117 9 1 0 1.175268 -1.439919 -0.465324 10 1 0 2.595016 -0.444815 0.097559 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1934537 5.6648511 4.5906640 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 70.6163221061 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000025 -0.003205 -0.000151 Ang= 0.37 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) = 0.467004594139E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-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 0.002787488 -0.000415800 -0.005316414 2 1 -0.001530387 -0.000396954 0.000268837 3 1 0.000370780 0.000455464 0.002001318 4 6 0.003016799 0.001293426 0.005457487 5 1 -0.002074434 -0.001153378 -0.002343812 6 6 -0.002507704 -0.001246955 0.005365088 7 1 0.001945307 0.001030435 -0.002022540 8 6 -0.003161160 0.000473143 -0.005585102 9 1 0.001530565 0.000411613 0.000195806 10 1 -0.000377253 -0.000450993 0.001979331 ------------------------------------------------------------------- Cartesian Forces: Max 0.005585102 RMS 0.002507342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003943744 RMS 0.001525845 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 1.21D-04 DEPred=-2.04D-04 R=-5.94D-01 Trust test=-5.94D-01 RLast= 4.79D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 0 0 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 -0.62365. Iteration 1 RMS(Cart)= 0.07889799 RMS(Int)= 0.00275723 Iteration 2 RMS(Cart)= 0.00406589 RMS(Int)= 0.00000789 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04264 -0.00042 0.00341 0.00000 0.00341 2.04605 R2 2.04292 -0.00051 0.00784 0.00000 0.00784 2.05077 R3 2.52672 -0.00342 -0.00427 0.00000 -0.00427 2.52246 R4 2.05415 0.00318 0.00464 0.00000 0.00464 2.05879 R5 2.78640 -0.00252 -0.00678 0.00000 -0.00678 2.77962 R6 2.05560 0.00281 0.00585 0.00000 0.00585 2.06145 R7 2.52731 -0.00394 -0.00514 0.00000 -0.00514 2.52217 R8 2.04281 -0.00049 0.00329 0.00000 0.00329 2.04610 R9 2.04287 -0.00052 0.00773 0.00000 0.00773 2.05060 A1 2.00619 -0.00241 -0.02533 0.00000 -0.02532 1.98087 A2 2.14615 0.00071 0.01081 0.00000 0.01082 2.15698 A3 2.13070 0.00170 0.01460 0.00000 0.01461 2.14531 A4 2.12502 -0.00074 -0.00153 0.00000 -0.00152 2.12350 A5 2.17205 -0.00060 -0.00653 0.00000 -0.00652 2.16552 A6 1.98606 0.00134 0.00791 0.00000 0.00792 1.99398 A7 1.98561 0.00142 0.00861 0.00000 0.00862 1.99423 A8 2.17312 -0.00073 -0.00667 0.00000 -0.00666 2.16646 A9 2.12440 -0.00069 -0.00209 0.00000 -0.00208 2.12232 A10 2.14619 0.00069 0.01066 0.00000 0.01067 2.15686 A11 2.13078 0.00168 0.01471 0.00000 0.01472 2.14550 A12 2.00608 -0.00237 -0.02529 0.00000 -0.02528 1.98080 D1 -3.12470 -0.00022 0.00370 0.00000 0.00371 -3.12099 D2 0.00507 -0.00025 -0.00605 0.00000 -0.00606 -0.00099 D3 -0.00185 0.00022 0.01434 0.00000 0.01435 0.01249 D4 3.12792 0.00019 0.00459 0.00000 0.00458 3.13250 D5 -2.52176 0.00013 0.14656 0.00000 0.14656 -2.37520 D6 0.63076 0.00017 0.15584 0.00000 0.15582 0.78658 D7 0.60885 0.00010 0.13738 0.00000 0.13739 0.74624 D8 -2.52182 0.00013 0.14666 0.00000 0.14666 -2.37516 D9 0.00500 -0.00024 -0.00604 0.00000 -0.00604 -0.00105 D10 3.12800 0.00019 0.00442 0.00000 0.00441 3.13242 D11 -3.12484 -0.00022 0.00381 0.00000 0.00381 -3.12103 D12 -0.00183 0.00022 0.01426 0.00000 0.01427 0.01244 Item Value Threshold Converged? Maximum Force 0.003944 0.000450 NO RMS Force 0.001526 0.000300 NO Maximum Displacement 0.208516 0.001800 NO RMS Displacement 0.079163 0.001200 NO Predicted change in Energy=-7.002609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.228257 0.888232 1.119039 2 1 0 -2.885758 1.334952 2.043931 3 1 0 -4.297653 0.704896 1.097112 4 6 0 -2.421164 0.596484 0.096667 5 1 0 -2.802540 0.164277 -0.827826 6 6 0 -0.971234 0.844041 0.094650 7 1 0 -0.591708 1.276868 -0.831972 8 6 0 -0.160398 0.552659 1.113964 9 1 0 -0.499490 0.105891 2.040120 10 1 0 0.908785 0.736217 1.088289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082723 0.000000 3 H 1.085220 1.812977 0.000000 4 C 1.334826 2.133781 2.129285 0.000000 5 H 2.120289 3.102320 2.496601 1.089466 0.000000 6 C 2.479007 2.775985 3.476975 1.470913 2.160259 7 H 3.302858 3.679247 4.216936 2.161528 2.475006 8 C 3.086161 2.984026 4.140090 2.479491 3.301863 9 H 2.984396 2.684192 3.959055 2.776783 3.678663 10 H 4.139948 3.958572 5.206540 3.477269 4.215749 6 7 8 9 10 6 C 0.000000 7 H 1.090874 0.000000 8 C 1.334676 2.120653 0.000000 9 H 2.133603 3.102999 1.082751 0.000000 10 H 2.129182 2.496233 1.085129 1.812879 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 -1.539573 -0.478033 0.103293 2 1 0 -1.217627 -1.403509 0.563872 3 1 0 -2.600296 -0.454351 -0.124758 4 6 0 -0.719287 0.543042 -0.154191 5 1 0 -1.080685 1.468182 -0.601900 6 6 0 0.718977 0.542681 0.153999 7 1 0 1.081510 1.468656 0.602494 8 6 0 1.539670 -0.477934 -0.103232 9 1 0 1.218123 -1.403508 -0.563960 10 1 0 2.600248 -0.454012 0.125039 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5028659 5.5839671 4.6129104 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 70.5814377464 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000010 -0.001454 -0.000054 Ang= 0.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000015 0.001771 0.000097 Ang= -0.20 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) = 0.465102210107E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-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 -0.001111576 -0.000712462 -0.001120043 2 1 -0.000358096 -0.000695027 -0.000930622 3 1 0.002481218 0.000691977 0.000333895 4 6 -0.000245851 0.001713500 0.003179186 5 1 -0.001011125 -0.001148162 -0.001461666 6 6 0.000538417 -0.001388887 0.002488724 7 1 0.000699304 0.000879614 -0.000922041 8 6 0.001085397 0.000647511 -0.000976932 9 1 0.000361119 0.000692710 -0.000927767 10 1 -0.002438808 -0.000680775 0.000337267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003179186 RMS 0.001289392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002568689 RMS 0.000980243 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 Update second derivatives using D2CorX and points 9 11 10 12 ITU= 0 -1 0 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.01543 0.01595 0.02549 0.02681 Eigenvalues --- 0.02682 0.02872 0.09045 0.15015 0.15885 Eigenvalues --- 0.16000 0.16000 0.16007 0.20457 0.22002 Eigenvalues --- 0.31167 0.37115 0.37229 0.37230 0.37231 Eigenvalues --- 0.37432 0.38108 0.53944 0.78002 RFO step: Lambda=-1.26870696D-04 EMin= 8.18969552D-04 Quartic linear search produced a step of 0.00411. Iteration 1 RMS(Cart)= 0.00850382 RMS(Int)= 0.00004213 Iteration 2 RMS(Cart)= 0.00005047 RMS(Int)= 0.00001426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04605 -0.00120 -0.00001 -0.00404 -0.00404 2.04201 R2 2.05077 -0.00257 -0.00002 -0.00889 -0.00891 2.04186 R3 2.52246 -0.00208 0.00001 -0.00430 -0.00429 2.51816 R4 2.05879 0.00205 -0.00001 0.00793 0.00792 2.06671 R5 2.77962 0.00027 0.00002 0.00271 0.00273 2.78235 R6 2.06145 0.00138 -0.00001 0.00558 0.00556 2.06702 R7 2.52217 -0.00194 0.00001 -0.00367 -0.00365 2.51852 R8 2.04610 -0.00119 -0.00001 -0.00398 -0.00399 2.04211 R9 2.05060 -0.00253 -0.00002 -0.00871 -0.00873 2.04187 A1 1.98087 -0.00026 0.00006 -0.00377 -0.00370 1.97717 A2 2.15698 -0.00023 -0.00003 -0.00109 -0.00112 2.15586 A3 2.14531 0.00048 -0.00004 0.00484 0.00480 2.15011 A4 2.12350 -0.00031 0.00000 -0.00178 -0.00181 2.12169 A5 2.16552 -0.00015 0.00002 -0.00203 -0.00204 2.16348 A6 1.99398 0.00046 -0.00002 0.00407 0.00402 1.99800 A7 1.99423 0.00041 -0.00002 0.00344 0.00339 1.99761 A8 2.16646 -0.00020 0.00002 -0.00225 -0.00226 2.16420 A9 2.12232 -0.00020 0.00001 -0.00094 -0.00096 2.12136 A10 2.15686 -0.00021 -0.00003 -0.00095 -0.00098 2.15588 A11 2.14550 0.00047 -0.00004 0.00479 0.00475 2.15025 A12 1.98080 -0.00026 0.00006 -0.00385 -0.00379 1.97701 D1 -3.12099 -0.00029 -0.00001 -0.01434 -0.01434 -3.13533 D2 -0.00099 -0.00009 0.00001 0.00083 0.00084 -0.00015 D3 0.01249 -0.00022 -0.00004 -0.01707 -0.01709 -0.00460 D4 3.13250 -0.00002 -0.00001 -0.00190 -0.00192 3.13058 D5 -2.37520 -0.00002 -0.00036 0.00948 0.00912 -2.36608 D6 0.78658 -0.00020 -0.00039 -0.00471 -0.00512 0.78146 D7 0.74624 0.00016 -0.00034 0.02358 0.02326 0.76950 D8 -2.37516 -0.00002 -0.00036 0.00938 0.00902 -2.36614 D9 -0.00105 -0.00009 0.00001 0.00087 0.00087 -0.00017 D10 3.13242 -0.00001 -0.00001 -0.00175 -0.00177 3.13065 D11 -3.12103 -0.00029 -0.00001 -0.01438 -0.01438 -3.13541 D12 0.01244 -0.00021 -0.00004 -0.01699 -0.01702 -0.00458 Item Value Threshold Converged? Maximum Force 0.002569 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.021878 0.001800 NO RMS Displacement 0.008528 0.001200 NO Predicted change in Energy=-6.358957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.224785 0.887039 1.117933 2 1 0 -2.879155 1.331056 2.040456 3 1 0 -4.290498 0.709547 1.102357 4 6 0 -2.421879 0.596909 0.094769 5 1 0 -2.807301 0.152700 -0.827302 6 6 0 -0.970371 0.843801 0.092660 7 1 0 -0.587989 1.288222 -0.830764 8 6 0 -0.163615 0.553854 1.113090 9 1 0 -0.505817 0.109744 2.036909 10 1 0 0.901993 0.731644 1.093864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080583 0.000000 3 H 1.080505 1.805046 0.000000 4 C 1.332554 2.129266 2.125949 0.000000 5 H 2.120728 3.101246 2.496705 1.093658 0.000000 6 C 2.476981 2.770340 3.472859 1.472357 2.167547 7 H 3.303189 3.673579 4.216681 2.167412 2.492944 8 C 3.079252 2.972913 4.129833 2.477617 3.303804 9 H 2.973465 2.669148 3.944232 2.771378 3.674559 10 H 4.129773 3.943655 5.192545 3.473395 4.217217 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.332742 2.120838 0.000000 9 H 2.129497 3.101469 1.080638 0.000000 10 H 2.126203 2.496801 1.080509 1.805000 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 -1.535964 -0.478144 0.103451 2 1 0 -1.210264 -1.401204 0.561204 3 1 0 -2.593443 -0.460983 -0.117759 4 6 0 -0.720290 0.543853 -0.153255 5 1 0 -1.085741 1.466520 -0.612839 6 6 0 0.719826 0.543803 0.153179 7 1 0 1.084949 1.466632 0.613079 8 6 0 1.536330 -0.477799 -0.103438 9 1 0 1.211341 -1.401084 -0.561373 10 1 0 2.593744 -0.460157 0.118069 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4814546 5.6024815 4.6255056 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 70.6216207241 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000317 -0.000068 Ang= -0.04 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) = 0.464609352277E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 -0.001169987 0.000311264 0.000324897 2 1 0.000088133 0.000085478 0.000255646 3 1 0.000085489 -0.000000866 0.000111566 4 6 0.001745512 -0.000621511 -0.000565352 5 1 0.000112672 0.000254302 -0.000070514 6 6 -0.001498957 0.000597414 -0.000522320 7 1 -0.000120882 -0.000281891 -0.000010241 8 6 0.000955662 -0.000275878 0.000170446 9 1 -0.000091180 -0.000074862 0.000216080 10 1 -0.000106462 0.000006549 0.000089791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745512 RMS 0.000564973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001217951 RMS 0.000347425 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 9 11 10 12 13 DE= -4.93D-05 DEPred=-6.36D-05 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 7.1352D-01 1.3981D-01 Trust test= 7.75D-01 RLast= 4.66D-02 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.01540 0.01791 0.02575 0.02681 Eigenvalues --- 0.02682 0.02888 0.08993 0.15290 0.15490 Eigenvalues --- 0.16000 0.16000 0.16008 0.21191 0.21992 Eigenvalues --- 0.28903 0.36321 0.37201 0.37230 0.37230 Eigenvalues --- 0.37232 0.40466 0.54048 0.81135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-6.58170037D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81684 0.18316 Iteration 1 RMS(Cart)= 0.00742373 RMS(Int)= 0.00003386 Iteration 2 RMS(Cart)= 0.00003405 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04201 0.00028 0.00074 -0.00033 0.00042 2.04242 R2 2.04186 -0.00009 0.00163 -0.00217 -0.00054 2.04132 R3 2.51816 0.00122 0.00079 0.00073 0.00151 2.51967 R4 2.06671 -0.00008 -0.00145 0.00155 0.00010 2.06681 R5 2.78235 -0.00085 -0.00050 -0.00184 -0.00234 2.78001 R6 2.06702 -0.00015 -0.00102 0.00089 -0.00013 2.06688 R7 2.51852 0.00090 0.00067 0.00037 0.00104 2.51956 R8 2.04211 0.00024 0.00073 -0.00040 0.00033 2.04244 R9 2.04187 -0.00011 0.00160 -0.00218 -0.00058 2.04129 A1 1.97717 -0.00007 0.00068 -0.00072 -0.00005 1.97712 A2 2.15586 -0.00006 0.00020 -0.00069 -0.00048 2.15538 A3 2.15011 0.00013 -0.00088 0.00142 0.00054 2.15065 A4 2.12169 -0.00009 0.00033 -0.00085 -0.00052 2.12117 A5 2.16348 0.00045 0.00037 0.00172 0.00209 2.16557 A6 1.99800 -0.00036 -0.00074 -0.00092 -0.00166 1.99634 A7 1.99761 -0.00029 -0.00062 -0.00079 -0.00142 1.99620 A8 2.16420 0.00035 0.00041 0.00129 0.00169 2.16589 A9 2.12136 -0.00005 0.00018 -0.00054 -0.00037 2.12098 A10 2.15588 -0.00006 0.00018 -0.00069 -0.00052 2.15537 A11 2.15025 0.00011 -0.00087 0.00130 0.00043 2.15068 A12 1.97701 -0.00004 0.00069 -0.00059 0.00010 1.97711 D1 -3.13533 0.00008 0.00263 0.00158 0.00421 -3.13112 D2 -0.00015 -0.00014 -0.00015 -0.00634 -0.00649 -0.00664 D3 -0.00460 0.00016 0.00313 0.00352 0.00665 0.00205 D4 3.13058 -0.00006 0.00035 -0.00440 -0.00404 3.12653 D5 -2.36608 0.00000 -0.00167 -0.01176 -0.01343 -2.37951 D6 0.78146 0.00021 0.00094 -0.00440 -0.00346 0.77800 D7 0.76950 -0.00020 -0.00426 -0.01917 -0.02343 0.74607 D8 -2.36614 0.00000 -0.00165 -0.01181 -0.01347 -2.37960 D9 -0.00017 -0.00013 -0.00016 -0.00617 -0.00633 -0.00651 D10 3.13065 -0.00006 0.00032 -0.00434 -0.00402 3.12663 D11 -3.13541 0.00009 0.00263 0.00169 0.00432 -3.13108 D12 -0.00458 0.00016 0.00312 0.00352 0.00663 0.00205 Item Value Threshold Converged? Maximum Force 0.001218 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.020926 0.001800 NO RMS Displacement 0.007424 0.001200 NO Predicted change in Energy=-8.413548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226273 0.885011 1.118838 2 1 0 -2.880856 1.322168 2.044966 3 1 0 -4.292151 0.710544 1.100481 4 6 0 -2.421160 0.597188 0.095713 5 1 0 -2.806927 0.163686 -0.831359 6 6 0 -0.970823 0.843568 0.093454 7 1 0 -0.588084 1.277149 -0.834880 8 6 0 -0.162233 0.555929 1.113803 9 1 0 -0.504439 0.118681 2.041095 10 1 0 0.903529 0.730593 1.091863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080803 0.000000 3 H 1.080219 1.804964 0.000000 4 C 1.333354 2.129908 2.126739 0.000000 5 H 2.121185 3.101741 2.497389 1.093710 0.000000 6 C 2.477939 2.772306 3.473186 1.471117 2.165363 7 H 3.306181 3.681351 4.217438 2.165299 2.482555 8 C 3.081665 2.974071 4.132833 2.478096 3.306345 9 H 2.974256 2.663785 3.947381 2.772597 3.681639 10 H 4.132776 3.947142 5.195726 3.473279 4.217541 6 7 8 9 10 6 C 0.000000 7 H 1.093748 0.000000 8 C 1.333292 2.121055 0.000000 9 H 2.129855 3.101657 1.080815 0.000000 10 H 2.126684 2.497193 1.080203 1.804952 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 -1.537409 -0.478276 0.102113 2 1 0 -1.211545 -1.404992 0.552829 3 1 0 -2.595280 -0.458187 -0.115549 4 6 0 -0.719611 0.543567 -0.152595 5 1 0 -1.085939 1.471291 -0.601299 6 6 0 0.719509 0.543468 0.152557 7 1 0 1.085796 1.471153 0.601467 8 6 0 1.537482 -0.478165 -0.102104 9 1 0 1.211847 -1.404873 -0.553030 10 1 0 2.595295 -0.457958 0.115756 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4970800 5.5997819 4.6193807 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 70.6153466265 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000045 0.000061 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) = 0.464532960003E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 -0.000286815 -0.000090555 -0.000142159 2 1 0.000063499 0.000056696 0.000123065 3 1 0.000017538 -0.000035739 0.000052653 4 6 0.000297925 0.000347171 -0.000082367 5 1 -0.000013852 -0.000050569 0.000066676 6 6 -0.000319848 -0.000316851 -0.000191564 7 1 0.000009007 0.000048635 0.000066883 8 6 0.000301292 0.000058941 -0.000069395 9 1 -0.000060752 -0.000054923 0.000123418 10 1 -0.000007995 0.000037194 0.000052790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347171 RMS 0.000156231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213881 RMS 0.000088270 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 9 11 10 12 13 14 DE= -7.64D-06 DEPred=-8.41D-06 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 7.1352D-01 1.0329D-01 Trust test= 9.08D-01 RLast= 3.44D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.01541 0.02428 0.02681 0.02681 Eigenvalues --- 0.02707 0.02888 0.09009 0.14303 0.15449 Eigenvalues --- 0.16000 0.16001 0.16004 0.19827 0.21972 Eigenvalues --- 0.29048 0.35163 0.37229 0.37230 0.37231 Eigenvalues --- 0.37289 0.39065 0.54183 0.78137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-6.30981952D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86518 0.10212 0.03270 Iteration 1 RMS(Cart)= 0.00166550 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04242 0.00015 0.00008 0.00033 0.00040 2.04283 R2 2.04132 -0.00001 0.00036 -0.00045 -0.00009 2.04123 R3 2.51967 0.00013 -0.00006 0.00037 0.00031 2.51998 R4 2.06681 -0.00003 -0.00027 0.00023 -0.00005 2.06677 R5 2.78001 -0.00012 0.00023 -0.00096 -0.00073 2.77927 R6 2.06688 -0.00003 -0.00016 0.00008 -0.00008 2.06680 R7 2.51956 0.00021 -0.00002 0.00039 0.00037 2.51993 R8 2.04244 0.00015 0.00009 0.00030 0.00039 2.04283 R9 2.04129 0.00000 0.00036 -0.00044 -0.00007 2.04121 A1 1.97712 -0.00001 0.00013 -0.00013 0.00000 1.97713 A2 2.15538 -0.00005 0.00010 -0.00049 -0.00038 2.15499 A3 2.15065 0.00006 -0.00023 0.00063 0.00040 2.15105 A4 2.12117 -0.00013 0.00013 -0.00059 -0.00046 2.12070 A5 2.16557 0.00019 -0.00021 0.00113 0.00092 2.16649 A6 1.99634 -0.00005 0.00009 -0.00051 -0.00042 1.99592 A7 1.99620 -0.00004 0.00008 -0.00041 -0.00033 1.99587 A8 2.16589 0.00015 -0.00015 0.00085 0.00070 2.16659 A9 2.12098 -0.00011 0.00008 -0.00042 -0.00033 2.12065 A10 2.15537 -0.00004 0.00010 -0.00047 -0.00037 2.15499 A11 2.15068 0.00006 -0.00021 0.00059 0.00037 2.15105 A12 1.97711 -0.00001 0.00011 -0.00010 0.00001 1.97712 D1 -3.13112 -0.00004 -0.00010 -0.00175 -0.00184 -3.13296 D2 -0.00664 0.00004 0.00085 0.00036 0.00121 -0.00543 D3 0.00205 0.00001 -0.00034 0.00043 0.00009 0.00214 D4 3.12653 0.00009 0.00061 0.00253 0.00314 3.12967 D5 -2.37951 0.00001 0.00151 0.00162 0.00313 -2.37638 D6 0.77800 -0.00007 0.00063 -0.00028 0.00035 0.77835 D7 0.74607 0.00008 0.00240 0.00359 0.00599 0.75205 D8 -2.37960 0.00001 0.00152 0.00169 0.00321 -2.37640 D9 -0.00651 0.00004 0.00083 0.00032 0.00115 -0.00536 D10 3.12663 0.00009 0.00060 0.00250 0.00310 3.12973 D11 -3.13108 -0.00004 -0.00011 -0.00171 -0.00182 -3.13291 D12 0.00205 0.00001 -0.00034 0.00047 0.00013 0.00218 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003974 0.001800 NO RMS Displacement 0.001665 0.001200 NO Predicted change in Energy=-1.081698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226929 0.886164 1.118358 2 1 0 -2.881744 1.324271 2.044374 3 1 0 -4.292455 0.709781 1.100608 4 6 0 -2.421040 0.597872 0.095763 5 1 0 -2.806331 0.161929 -0.830334 6 6 0 -0.970880 0.842971 0.093410 7 1 0 -0.588641 1.278909 -0.833975 8 6 0 -0.161589 0.554763 1.113299 9 1 0 -0.503656 0.116621 2.040461 10 1 0 0.903849 0.731234 1.092010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081016 0.000000 3 H 1.080171 1.805103 0.000000 4 C 1.333518 2.130021 2.127071 0.000000 5 H 2.121042 3.101721 2.497447 1.093686 0.000000 6 C 2.478334 2.772961 3.473477 1.470728 2.164717 7 H 3.305514 3.680391 4.217198 2.164697 2.483105 8 C 3.083206 2.976287 4.133792 2.478378 3.305554 9 H 2.976355 2.667159 3.948437 2.773051 3.680466 10 H 4.133767 3.948343 5.196355 3.473497 4.217221 6 7 8 9 10 6 C 0.000000 7 H 1.093706 0.000000 8 C 1.333488 2.120999 0.000000 9 H 2.129998 3.101696 1.081021 0.000000 10 H 2.127040 2.497377 1.080164 1.805099 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 -1.538186 -0.477909 0.102448 2 1 0 -1.212854 -1.404506 0.554304 3 1 0 -2.595514 -0.458403 -0.117660 4 6 0 -0.719433 0.543371 -0.152310 5 1 0 -1.084926 1.470114 -0.603654 6 6 0 0.719406 0.543333 0.152297 7 1 0 1.084890 1.470074 0.603700 8 6 0 1.538205 -0.477875 -0.102444 9 1 0 1.212950 -1.404459 -0.554394 10 1 0 2.595506 -0.458341 0.117753 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5074808 5.5958209 4.6179444 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 70.6117333735 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000066 0.000013 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) = 0.464524400484E-01 A.U. after 9 cycles NFock= 8 Conv=0.70D-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 -0.000003600 -0.000155513 -0.000135470 2 1 0.000018118 0.000054192 0.000021599 3 1 0.000015011 0.000038463 -0.000006877 4 6 -0.000064311 0.000016539 0.000135444 5 1 -0.000061920 0.000006329 -0.000009059 6 6 0.000049783 -0.000004182 0.000086912 7 1 0.000059147 -0.000006988 -0.000006072 8 6 0.000015219 0.000142460 -0.000102232 9 1 -0.000017217 -0.000052688 0.000022117 10 1 -0.000010229 -0.000038612 -0.000006362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155513 RMS 0.000064434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124028 RMS 0.000044568 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 9 11 10 12 13 14 15 DE= -8.56D-07 DEPred=-1.08D-06 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 9.42D-03 DXNew= 7.1352D-01 2.8253D-02 Trust test= 7.91D-01 RLast= 9.42D-03 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 0 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.01540 0.02413 0.02651 0.02681 Eigenvalues --- 0.02682 0.04024 0.09005 0.12483 0.15659 Eigenvalues --- 0.16000 0.16000 0.16008 0.17814 0.21971 Eigenvalues --- 0.28993 0.34827 0.36969 0.37230 0.37231 Eigenvalues --- 0.37233 0.42602 0.54198 0.80809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.26865366D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84073 0.15935 0.00415 -0.00423 Iteration 1 RMS(Cart)= 0.00045093 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04283 0.00005 -0.00008 0.00026 0.00018 2.04301 R2 2.04123 -0.00002 -0.00002 -0.00005 -0.00007 2.04116 R3 2.51998 -0.00012 -0.00007 -0.00008 -0.00015 2.51984 R4 2.06677 0.00003 0.00004 0.00011 0.00015 2.06692 R5 2.77927 0.00010 0.00013 -0.00008 0.00005 2.77932 R6 2.06680 0.00002 0.00004 0.00009 0.00013 2.06693 R7 2.51993 -0.00008 -0.00007 0.00000 -0.00008 2.51985 R8 2.04283 0.00005 -0.00008 0.00026 0.00018 2.04301 R9 2.04121 -0.00002 -0.00003 -0.00003 -0.00006 2.04116 A1 1.97713 0.00000 -0.00002 -0.00012 -0.00013 1.97699 A2 2.15499 -0.00002 0.00006 -0.00017 -0.00012 2.15488 A3 2.15105 0.00002 -0.00004 0.00028 0.00024 2.15129 A4 2.12070 -0.00008 0.00007 -0.00052 -0.00045 2.12025 A5 2.16649 0.00004 -0.00015 0.00047 0.00032 2.16680 A6 1.99592 0.00003 0.00008 0.00005 0.00013 1.99605 A7 1.99587 0.00004 0.00007 0.00010 0.00016 1.99603 A8 2.16659 0.00003 -0.00012 0.00035 0.00023 2.16682 A9 2.12065 -0.00007 0.00005 -0.00044 -0.00039 2.12026 A10 2.15499 -0.00002 0.00006 -0.00017 -0.00011 2.15488 A11 2.15105 0.00002 -0.00004 0.00028 0.00024 2.15129 A12 1.97712 0.00000 -0.00002 -0.00012 -0.00014 1.97699 D1 -3.13296 0.00004 0.00023 0.00079 0.00102 -3.13194 D2 -0.00543 0.00002 -0.00019 0.00090 0.00071 -0.00472 D3 0.00214 -0.00002 -0.00009 -0.00043 -0.00052 0.00162 D4 3.12967 -0.00004 -0.00051 -0.00032 -0.00083 3.12885 D5 -2.37638 0.00000 -0.00046 -0.00038 -0.00084 -2.37723 D6 0.77835 0.00002 -0.00008 -0.00046 -0.00053 0.77782 D7 0.75205 -0.00002 -0.00086 -0.00028 -0.00114 0.75091 D8 -2.37640 0.00000 -0.00047 -0.00035 -0.00083 -2.37723 D9 -0.00536 0.00002 -0.00018 0.00085 0.00067 -0.00469 D10 3.12973 -0.00004 -0.00050 -0.00035 -0.00085 3.12888 D11 -3.13291 0.00004 0.00023 0.00076 0.00099 -3.13191 D12 0.00218 -0.00002 -0.00009 -0.00043 -0.00052 0.00166 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000890 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-1.848480D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.081 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0802 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0937 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4707 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.081 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2809 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4721 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2461 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.5074 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 124.1305 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3577 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3547 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1366 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.5043 -DE/DX = -0.0001 ! ! A10 A(6,8,9) 123.4721 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2463 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2807 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.5055 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3111 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1226 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.317 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1567 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5964 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0894 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1575 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.3069 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.3204 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.5023 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226929 0.886164 1.118358 2 1 0 -2.881744 1.324271 2.044374 3 1 0 -4.292455 0.709781 1.100608 4 6 0 -2.421040 0.597872 0.095763 5 1 0 -2.806331 0.161929 -0.830334 6 6 0 -0.970880 0.842971 0.093410 7 1 0 -0.588641 1.278909 -0.833975 8 6 0 -0.161589 0.554763 1.113299 9 1 0 -0.503656 0.116621 2.040461 10 1 0 0.903849 0.731234 1.092010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081016 0.000000 3 H 1.080171 1.805103 0.000000 4 C 1.333518 2.130021 2.127071 0.000000 5 H 2.121042 3.101721 2.497447 1.093686 0.000000 6 C 2.478334 2.772961 3.473477 1.470728 2.164717 7 H 3.305514 3.680391 4.217198 2.164697 2.483105 8 C 3.083206 2.976287 4.133792 2.478378 3.305554 9 H 2.976355 2.667159 3.948437 2.773051 3.680466 10 H 4.133767 3.948343 5.196355 3.473497 4.217221 6 7 8 9 10 6 C 0.000000 7 H 1.093706 0.000000 8 C 1.333488 2.120999 0.000000 9 H 2.129998 3.101696 1.081021 0.000000 10 H 2.127040 2.497377 1.080164 1.805099 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 -1.538186 -0.477909 0.102448 2 1 0 -1.212854 -1.404506 0.554304 3 1 0 -2.595514 -0.458403 -0.117660 4 6 0 -0.719433 0.543371 -0.152310 5 1 0 -1.084926 1.470114 -0.603654 6 6 0 0.719406 0.543333 0.152297 7 1 0 1.084890 1.470074 0.603700 8 6 0 1.538205 -0.477875 -0.102444 9 1 0 1.212950 -1.404459 -0.554394 10 1 0 2.595506 -0.458341 0.117753 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5074808 5.5958209 4.6179444 ********************************************************************** 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 -- -1.03433 -0.94196 -0.80286 -0.68313 -0.61420 Alpha occ. eigenvalues -- -0.54484 -0.53672 -0.47191 -0.43498 -0.41328 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06357 0.15998 0.19578 0.21086 Alpha virt. eigenvalues -- 0.21445 0.21750 0.23286 0.23332 0.23592 Alpha virt. eigenvalues -- 0.24264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03433 -0.94196 -0.80286 -0.68313 -0.61420 1 1 C 1S 0.36775 0.47761 0.37316 -0.22771 -0.04140 2 1PX 0.11685 0.02853 -0.10592 0.12935 0.34822 3 1PY 0.10335 0.09701 -0.13108 0.29624 -0.14076 4 1PZ -0.02209 -0.02772 0.01876 -0.11761 0.09469 5 2 H 1S 0.14537 0.17420 0.22762 -0.26516 0.14747 6 3 H 1S 0.12212 0.21096 0.22883 -0.17452 -0.25338 7 4 C 1S 0.50839 0.32406 -0.28399 0.30970 0.00226 8 1PX 0.05431 -0.22625 -0.23238 -0.14600 0.29116 9 1PY -0.08923 -0.10315 -0.23137 0.13396 -0.30499 10 1PZ 0.03972 0.01370 0.01217 -0.12964 0.11796 11 5 H 1S 0.18137 0.13796 -0.19879 0.27762 -0.26563 12 6 C 1S 0.50843 -0.32399 -0.28399 -0.30970 0.00226 13 1PX -0.05428 -0.22629 0.23237 -0.14596 -0.29117 14 1PY -0.08924 0.10316 -0.23137 -0.13394 -0.30499 15 1PZ -0.03972 0.01370 -0.01217 -0.12964 -0.11800 16 7 H 1S 0.18138 -0.13793 -0.19879 -0.27760 -0.26564 17 8 C 1S 0.36779 -0.47760 0.37312 0.22773 -0.04138 18 1PX -0.11686 0.02853 0.10592 0.12940 -0.34821 19 1PY 0.10336 -0.09700 -0.13108 -0.29624 -0.14080 20 1PZ 0.02209 -0.02772 -0.01876 -0.11762 -0.09474 21 9 H 1S 0.14538 -0.17420 0.22760 0.26518 0.14751 22 10 H 1S 0.12214 -0.21096 0.22881 0.17455 -0.25337 6 7 8 9 10 O O O O O Eigenvalues -- -0.54484 -0.53672 -0.47191 -0.43498 -0.41328 1 1 C 1S -0.01895 0.01252 0.01536 -0.00808 -0.04572 2 1PX 0.15612 0.44827 -0.19259 -0.31090 -0.14312 3 1PY 0.40283 0.07195 0.38433 0.11543 0.06707 4 1PZ -0.16567 0.15126 -0.08631 -0.12736 0.42733 5 2 H 1S -0.27111 0.09219 -0.31062 -0.21691 0.04645 6 3 H 1S -0.09502 -0.32541 0.17163 0.27261 0.01845 7 4 C 1S 0.00873 0.05360 -0.08179 0.05073 0.02544 8 1PX -0.31039 -0.04418 -0.06028 0.40088 -0.08552 9 1PY -0.30629 -0.24136 -0.20652 -0.14831 0.32692 10 1PZ 0.00027 0.24809 0.24994 0.11119 0.38958 11 5 H 1S -0.11295 -0.17848 -0.25729 -0.23383 0.14542 12 6 C 1S 0.00874 -0.05360 0.08180 0.05072 -0.02543 13 1PX 0.31039 -0.04414 -0.06039 -0.40085 -0.08560 14 1PY -0.30635 0.24125 0.20650 -0.14833 -0.32697 15 1PZ -0.00033 0.24810 0.24991 -0.11135 0.38960 16 7 H 1S -0.11300 0.17843 0.25725 -0.23389 -0.14544 17 8 C 1S -0.01895 -0.01252 -0.01536 -0.00807 0.04572 18 1PX -0.15628 0.44824 -0.19247 0.31092 -0.14312 19 1PY 0.40281 -0.07183 -0.38430 0.11553 -0.06712 20 1PZ 0.16563 0.15136 -0.08633 0.12734 0.42739 21 9 H 1S -0.27107 -0.09227 0.31058 -0.21696 -0.04648 22 10 H 1S -0.09512 0.32540 -0.17156 0.27263 -0.01841 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06357 0.15998 0.19578 1 1 C 1S 0.02288 0.02417 -0.03288 -0.00356 -0.08194 2 1PX -0.07072 -0.07686 -0.10650 0.13614 -0.01755 3 1PY 0.23473 0.23122 0.13204 -0.00070 -0.29749 4 1PZ 0.49373 0.48053 0.40993 0.03072 0.09041 5 2 H 1S -0.00855 0.00148 -0.00270 -0.09530 -0.25137 6 3 H 1S -0.01041 -0.00745 0.01025 0.21661 0.08783 7 4 C 1S -0.00545 -0.00911 0.00686 0.27160 -0.03594 8 1PX -0.07223 0.08609 0.09153 0.57623 -0.04529 9 1PY 0.11085 -0.16887 -0.21631 -0.02099 -0.35050 10 1PZ 0.41746 -0.41343 -0.49305 0.12138 0.20142 11 5 H 1S -0.06055 -0.04692 0.06017 0.05937 0.39817 12 6 C 1S -0.00546 0.00911 0.00685 -0.27161 -0.03604 13 1PX 0.07224 0.08610 -0.09155 0.57620 0.04537 14 1PY 0.11082 0.16886 -0.21635 0.02104 -0.35057 15 1PZ -0.41740 -0.41336 0.49309 0.12142 -0.20144 16 7 H 1S -0.06058 0.04693 0.06016 -0.05943 0.39830 17 8 C 1S 0.02288 -0.02417 -0.03288 0.00359 -0.08191 18 1PX 0.07075 -0.07688 0.10654 0.13611 0.01759 19 1PY 0.23477 -0.23124 0.13209 0.00074 -0.29751 20 1PZ -0.49366 0.48046 -0.40997 0.03074 -0.09045 21 9 H 1S -0.00857 -0.00149 -0.00269 0.09532 -0.25142 22 10 H 1S -0.01040 0.00745 0.01024 -0.21663 0.08779 16 17 18 19 20 V V V V V Eigenvalues -- 0.21086 0.21445 0.21750 0.23286 0.23332 1 1 C 1S 0.08003 -0.19048 -0.09226 -0.17889 0.40635 2 1PX 0.08032 -0.22678 -0.44218 0.37086 -0.11867 3 1PY -0.18155 -0.36151 -0.12671 -0.07868 0.09217 4 1PZ 0.10738 0.11622 -0.04479 0.10420 -0.05679 5 2 H 1S -0.30207 -0.13407 0.13416 -0.08265 -0.15054 6 3 H 1S 0.04504 -0.02367 -0.34964 0.46092 -0.39165 7 4 C 1S -0.24632 0.39056 0.26627 -0.04220 -0.23229 8 1PX -0.04780 -0.15173 -0.17598 -0.22294 0.20452 9 1PY -0.29815 -0.22636 -0.14629 0.11980 0.03908 10 1PZ 0.07874 0.03311 0.04450 -0.08822 0.00874 11 5 H 1S 0.43752 -0.14929 -0.10890 -0.14966 0.18370 12 6 C 1S 0.24636 -0.39004 0.26691 0.04340 -0.23213 13 1PX -0.04775 -0.15138 0.17628 -0.22187 -0.20578 14 1PY 0.29804 0.22610 -0.14669 -0.12003 0.03840 15 1PZ 0.07870 0.03304 -0.04455 -0.08822 -0.00925 16 7 H 1S -0.43744 0.14903 -0.10911 0.14873 0.18459 17 8 C 1S -0.08007 0.19023 -0.09254 0.17663 0.40723 18 1PX 0.08037 -0.22608 0.44256 0.37023 0.12062 19 1PY 0.18143 0.36125 -0.12736 0.07831 0.09273 20 1PZ 0.10737 0.11628 0.04460 0.10398 0.05741 21 9 H 1S 0.30201 0.13434 0.13384 0.08363 -0.14991 22 10 H 1S -0.04506 0.02316 -0.34969 -0.45880 -0.39406 21 22 V V Eigenvalues -- 0.23592 0.24264 1 1 C 1S -0.20249 -0.37774 2 1PX -0.07846 -0.06703 3 1PY 0.30162 0.14941 4 1PZ -0.14594 -0.06874 5 2 H 1S 0.42532 0.40865 6 3 H 1S 0.02518 0.16828 7 4 C 1S -0.17845 -0.01362 8 1PX 0.11176 -0.02063 9 1PY -0.15727 -0.28334 10 1PZ 0.10941 0.08064 11 5 H 1S 0.27910 0.20767 12 6 C 1S -0.17847 0.01345 13 1PX -0.11167 -0.02075 14 1PY -0.15731 0.28331 15 1PZ -0.10941 0.08062 16 7 H 1S 0.27911 -0.20750 17 8 C 1S -0.20267 0.37781 18 1PX 0.07833 -0.06699 19 1PY 0.30165 -0.14927 20 1PZ 0.14596 -0.06869 21 9 H 1S 0.42545 -0.40857 22 10 H 1S 0.02539 -0.16836 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX -0.03933 1.09646 3 1PY -0.05132 -0.04585 1.06584 4 1PZ 0.00998 0.02897 -0.02953 1.04957 5 2 H 1S 0.55365 0.27024 -0.68622 0.34060 0.84623 6 3 H 1S 0.55674 -0.79035 0.04318 -0.17598 -0.00048 7 4 C 1S 0.32540 0.32339 0.38972 -0.09262 0.00426 8 1PX -0.30038 -0.11385 -0.39582 -0.05574 0.01146 9 1PY -0.39581 -0.40501 -0.19116 0.40246 0.01448 10 1PZ 0.09621 -0.05735 0.39961 0.79946 -0.00346 11 5 H 1S -0.00801 -0.00465 -0.02171 0.01316 0.08888 12 6 C 1S -0.00453 -0.01838 0.00049 -0.01516 -0.01915 13 1PX 0.01081 0.02877 0.00663 -0.00264 0.02848 14 1PY 0.00784 -0.00177 -0.01072 -0.03010 0.00013 15 1PZ 0.00458 0.02117 0.01218 -0.01012 0.00394 16 7 H 1S 0.03267 0.04104 0.00359 -0.07037 0.00639 17 8 C 1S -0.01059 -0.01278 0.01824 0.03169 0.00228 18 1PX 0.01279 0.00769 0.00474 0.00013 -0.00958 19 1PY 0.01824 -0.00473 0.04770 0.09509 -0.00112 20 1PZ -0.03170 0.00012 -0.09508 -0.13925 0.00729 21 9 H 1S 0.00228 0.00958 -0.00112 -0.00729 0.01504 22 10 H 1S 0.00386 0.00207 -0.00702 -0.01003 -0.00279 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S -0.01422 1.10587 8 1PX -0.00118 -0.01173 0.97879 9 1PY 0.00989 0.05836 -0.02667 1.03796 10 1PZ -0.00290 -0.02514 0.00899 -0.03111 0.99013 11 5 H 1S -0.02232 0.56281 -0.27278 0.68020 -0.32779 12 6 C 1S 0.05260 0.26141 0.46082 -0.02298 0.10663 13 1PX -0.07808 -0.46081 -0.63711 0.02240 -0.18315 14 1PY -0.00600 -0.02297 -0.02238 0.09257 -0.01958 15 1PZ -0.01770 -0.10664 -0.18318 0.01958 0.18103 16 7 H 1S -0.01133 -0.02060 -0.02966 0.01343 0.01625 17 8 C 1S 0.00386 -0.00453 -0.01081 0.00785 -0.00458 18 1PX -0.00207 0.01838 0.02877 0.00177 0.02117 19 1PY -0.00702 0.00049 -0.00663 -0.01072 -0.01217 20 1PZ 0.01003 0.01516 -0.00263 0.03010 -0.01012 21 9 H 1S -0.00279 -0.01915 -0.02848 0.00013 -0.00394 22 10 H 1S 0.00861 0.05261 0.07809 -0.00600 0.01770 11 12 13 14 15 11 5 H 1S 0.85876 12 6 C 1S -0.02061 1.10586 13 1PX 0.02966 0.01173 0.97880 14 1PY 0.01342 0.05835 0.02667 1.03796 15 1PZ -0.01624 0.02514 0.00899 0.03112 0.99013 16 7 H 1S -0.00236 0.56279 0.27277 0.68020 0.32784 17 8 C 1S 0.03267 0.32541 0.30039 -0.39580 -0.09621 18 1PX -0.04105 -0.32342 -0.11386 0.40505 -0.05738 19 1PY 0.00359 0.38970 0.39583 -0.19108 -0.39965 20 1PZ 0.07036 0.09262 -0.05576 -0.40247 0.79941 21 9 H 1S 0.00639 0.00426 -0.01146 0.01448 0.00345 22 10 H 1S -0.01133 -0.01423 0.00118 0.00988 0.00290 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00800 1.11920 18 1PX 0.00465 0.03933 1.09646 19 1PY -0.02171 -0.05132 0.04585 1.06585 20 1PZ -0.01316 -0.00998 0.02898 0.02953 1.04958 21 9 H 1S 0.08889 0.55364 -0.27018 -0.68622 -0.34067 22 10 H 1S -0.02233 0.55674 0.79033 0.04320 0.17604 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00047 0.85117 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09646 3 1PY 0.00000 0.00000 1.06584 4 1PZ 0.00000 0.00000 0.00000 1.04957 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84623 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 H 1S 0.85117 7 4 C 1S 0.00000 1.10587 8 1PX 0.00000 0.00000 0.97879 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 H 1S 0.85876 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97880 14 1PY 0.00000 0.00000 0.00000 1.03796 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09646 19 1PY 0.00000 0.00000 0.00000 1.06585 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04958 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 0.84623 22 10 H 1S 0.00000 0.85117 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09646 3 1PY 1.06584 4 1PZ 1.04957 5 2 H 1S 0.84623 6 3 H 1S 0.85117 7 4 C 1S 1.10587 8 1PX 0.97879 9 1PY 1.03796 10 1PZ 0.99013 11 5 H 1S 0.85876 12 6 C 1S 1.10586 13 1PX 0.97880 14 1PY 1.03796 15 1PZ 0.99013 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09646 19 1PY 1.06585 20 1PZ 1.04958 21 9 H 1S 0.84623 22 10 H 1S 0.85117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331079 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846230 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851173 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112751 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858762 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112753 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858765 0.000000 0.000000 0.000000 8 C 0.000000 4.331086 0.000000 0.000000 9 H 0.000000 0.000000 0.846229 0.000000 10 H 0.000000 0.000000 0.000000 0.851171 Mulliken charges: 1 1 C -0.331079 2 H 0.153770 3 H 0.148827 4 C -0.112751 5 H 0.141238 6 C -0.112753 7 H 0.141235 8 C -0.331086 9 H 0.153771 10 H 0.148829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028482 4 C 0.028487 6 C 0.028482 8 C -0.028486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1421 Z= 0.0000 Tot= 0.1421 N-N= 7.061173337353D+01 E-N=-1.143437656904D+02 KE=-1.311237476020D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034327 -1.013637 2 O -0.941957 -0.919899 3 O -0.802864 -0.789286 4 O -0.683133 -0.673588 5 O -0.614202 -0.577687 6 O -0.544839 -0.475424 7 O -0.536719 -0.498285 8 O -0.471913 -0.460936 9 O -0.434980 -0.423315 10 O -0.413276 -0.383696 11 O -0.359001 -0.340434 12 V 0.019435 -0.241455 13 V 0.063569 -0.213486 14 V 0.159983 -0.164466 15 V 0.195783 -0.190100 16 V 0.210864 -0.215847 17 V 0.214452 -0.145058 18 V 0.217503 -0.160819 19 V 0.232855 -0.178436 20 V 0.233321 -0.205487 21 V 0.235924 -0.192390 22 V 0.242645 -0.194991 Total kinetic energy from orbitals=-1.311237476020D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C4H6|CC5115|08-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine, pop=full g fprint||Title Card Required||0,1|C,-3.2269294465,0.8861637183,1.118357 8676|H,-2.8817444731,1.3242711823,2.0443739441|H,-4.2924546969,0.70978 10854,1.1006078399|C,-2.4210400951,0.5978717637,0.0957626164|H,-2.8063 31158,0.1619293839,-0.8303338786|C,-0.9708804242,0.8429708511,0.093409 733|H,-0.5886405847,1.2789090586,-0.8339753133|C,-0.1615894596,0.55476 33873,1.1132992206|H,-0.5036563537,0.1166213818,2.040461118|H,0.903849 3517,0.7312343376,1.0920095423||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0464524|RMSD=6.976e-009|RMSF=6.443e-005|Dipole=-0.0000941,0.0000083, -0.0558982|PG=C01 [X(C4H6)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:24:03 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2269294465,0.8861637183,1.1183578676 H,0,-2.8817444731,1.3242711823,2.0443739441 H,0,-4.2924546969,0.7097810854,1.1006078399 C,0,-2.4210400951,0.5978717637,0.0957626164 H,0,-2.806331158,0.1619293839,-0.8303338786 C,0,-0.9708804242,0.8429708511,0.093409733 H,0,-0.5886405847,1.2789090586,-0.8339753133 C,0,-0.1615894596,0.5547633873,1.1132992206 H,0,-0.5036563537,0.1166213818,2.040461118 H,0,0.9038493517,0.7312343376,1.0920095423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.081 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0802 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4707 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0937 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3335 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.081 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2809 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4721 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2461 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.5074 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1305 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3577 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3547 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1366 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.5043 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4721 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2463 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2807 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.5055 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.3111 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.1226 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.317 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.1567 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.5964 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 43.0894 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.1575 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -0.3069 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 179.3204 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.5023 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.125 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.226929 0.886164 1.118358 2 1 0 -2.881744 1.324271 2.044374 3 1 0 -4.292455 0.709781 1.100608 4 6 0 -2.421040 0.597872 0.095763 5 1 0 -2.806331 0.161929 -0.830334 6 6 0 -0.970880 0.842971 0.093410 7 1 0 -0.588641 1.278909 -0.833975 8 6 0 -0.161589 0.554763 1.113299 9 1 0 -0.503656 0.116621 2.040461 10 1 0 0.903849 0.731234 1.092010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081016 0.000000 3 H 1.080171 1.805103 0.000000 4 C 1.333518 2.130021 2.127071 0.000000 5 H 2.121042 3.101721 2.497447 1.093686 0.000000 6 C 2.478334 2.772961 3.473477 1.470728 2.164717 7 H 3.305514 3.680391 4.217198 2.164697 2.483105 8 C 3.083206 2.976287 4.133792 2.478378 3.305554 9 H 2.976355 2.667159 3.948437 2.773051 3.680466 10 H 4.133767 3.948343 5.196355 3.473497 4.217221 6 7 8 9 10 6 C 0.000000 7 H 1.093706 0.000000 8 C 1.333488 2.120999 0.000000 9 H 2.129998 3.101696 1.081021 0.000000 10 H 2.127040 2.497377 1.080164 1.805099 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 -1.538186 -0.477909 0.102448 2 1 0 -1.212854 -1.404506 0.554304 3 1 0 -2.595514 -0.458403 -0.117660 4 6 0 -0.719433 0.543371 -0.152310 5 1 0 -1.084926 1.470114 -0.603654 6 6 0 0.719406 0.543333 0.152297 7 1 0 1.084890 1.470074 0.603700 8 6 0 1.538205 -0.477875 -0.102444 9 1 0 1.212950 -1.404459 -0.554394 10 1 0 2.595506 -0.458341 0.117753 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5074808 5.5958209 4.6179444 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.906750630343 -0.903117104045 0.193599037255 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 -2.291961634010 -2.654131301794 1.047483094267 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 H3 Shell 3 S 6 bf 6 - 6 -4.904810409340 -0.866255278999 -0.222345083414 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 C4 Shell 4 SP 6 bf 7 - 10 -1.359531182702 1.026821988131 -0.287823814425 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 H5 Shell 5 S 6 bf 11 - 11 -2.050213547887 2.778112521338 -1.140740823362 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 C6 Shell 6 SP 6 bf 12 - 15 1.359479829374 1.026750622961 0.287800184344 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 H7 Shell 7 S 6 bf 16 - 16 2.050145625869 2.778037339442 1.140827955783 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 2.906785427681 -0.903052426836 -0.193590822432 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 2.292143185306 -2.654042025217 -1.047653477698 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 4.904796116005 -0.866139736037 0.222520825972 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 70.6117333735 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\cc5115\Year 3 Comp Lab\Exercise 1\2nd try\butadiene mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = 0.464524400484E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.16D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.72D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -1.03433 -0.94196 -0.80286 -0.68313 -0.61420 Alpha occ. eigenvalues -- -0.54484 -0.53672 -0.47191 -0.43498 -0.41328 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06357 0.15998 0.19578 0.21086 Alpha virt. eigenvalues -- 0.21445 0.21750 0.23286 0.23332 0.23592 Alpha virt. eigenvalues -- 0.24264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03433 -0.94196 -0.80286 -0.68313 -0.61420 1 1 C 1S 0.36775 0.47761 0.37316 -0.22771 -0.04140 2 1PX 0.11685 0.02853 -0.10592 0.12935 0.34822 3 1PY 0.10335 0.09701 -0.13108 0.29624 -0.14076 4 1PZ -0.02209 -0.02772 0.01876 -0.11761 0.09469 5 2 H 1S 0.14537 0.17420 0.22762 -0.26516 0.14747 6 3 H 1S 0.12212 0.21096 0.22883 -0.17452 -0.25338 7 4 C 1S 0.50839 0.32406 -0.28399 0.30970 0.00226 8 1PX 0.05431 -0.22625 -0.23238 -0.14600 0.29116 9 1PY -0.08923 -0.10315 -0.23137 0.13396 -0.30499 10 1PZ 0.03972 0.01370 0.01217 -0.12964 0.11796 11 5 H 1S 0.18137 0.13796 -0.19879 0.27762 -0.26563 12 6 C 1S 0.50843 -0.32399 -0.28399 -0.30970 0.00226 13 1PX -0.05428 -0.22629 0.23237 -0.14596 -0.29117 14 1PY -0.08924 0.10316 -0.23137 -0.13394 -0.30499 15 1PZ -0.03972 0.01370 -0.01217 -0.12964 -0.11800 16 7 H 1S 0.18138 -0.13793 -0.19879 -0.27760 -0.26564 17 8 C 1S 0.36779 -0.47760 0.37312 0.22773 -0.04138 18 1PX -0.11686 0.02853 0.10592 0.12940 -0.34821 19 1PY 0.10336 -0.09700 -0.13108 -0.29624 -0.14080 20 1PZ 0.02209 -0.02772 -0.01876 -0.11762 -0.09474 21 9 H 1S 0.14538 -0.17420 0.22760 0.26518 0.14751 22 10 H 1S 0.12214 -0.21096 0.22881 0.17455 -0.25337 6 7 8 9 10 O O O O O Eigenvalues -- -0.54484 -0.53672 -0.47191 -0.43498 -0.41328 1 1 C 1S -0.01895 0.01252 0.01536 -0.00808 -0.04572 2 1PX 0.15612 0.44827 -0.19259 -0.31090 -0.14312 3 1PY 0.40283 0.07195 0.38433 0.11543 0.06707 4 1PZ -0.16567 0.15126 -0.08631 -0.12736 0.42733 5 2 H 1S -0.27111 0.09219 -0.31062 -0.21691 0.04645 6 3 H 1S -0.09502 -0.32541 0.17163 0.27261 0.01845 7 4 C 1S 0.00873 0.05360 -0.08179 0.05073 0.02544 8 1PX -0.31039 -0.04418 -0.06028 0.40088 -0.08552 9 1PY -0.30629 -0.24136 -0.20652 -0.14831 0.32692 10 1PZ 0.00027 0.24809 0.24994 0.11119 0.38958 11 5 H 1S -0.11295 -0.17848 -0.25729 -0.23383 0.14542 12 6 C 1S 0.00874 -0.05360 0.08180 0.05072 -0.02543 13 1PX 0.31039 -0.04414 -0.06039 -0.40085 -0.08560 14 1PY -0.30635 0.24125 0.20650 -0.14833 -0.32697 15 1PZ -0.00033 0.24810 0.24991 -0.11135 0.38960 16 7 H 1S -0.11300 0.17843 0.25725 -0.23389 -0.14544 17 8 C 1S -0.01895 -0.01252 -0.01536 -0.00807 0.04572 18 1PX -0.15628 0.44824 -0.19247 0.31092 -0.14312 19 1PY 0.40281 -0.07183 -0.38430 0.11553 -0.06712 20 1PZ 0.16563 0.15136 -0.08633 0.12734 0.42739 21 9 H 1S -0.27107 -0.09227 0.31058 -0.21696 -0.04648 22 10 H 1S -0.09512 0.32540 -0.17156 0.27263 -0.01841 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06357 0.15998 0.19578 1 1 C 1S 0.02288 0.02417 -0.03288 -0.00356 -0.08194 2 1PX -0.07072 -0.07686 -0.10650 0.13614 -0.01755 3 1PY 0.23473 0.23122 0.13204 -0.00070 -0.29749 4 1PZ 0.49373 0.48053 0.40993 0.03072 0.09041 5 2 H 1S -0.00855 0.00148 -0.00270 -0.09530 -0.25137 6 3 H 1S -0.01041 -0.00745 0.01025 0.21661 0.08783 7 4 C 1S -0.00545 -0.00911 0.00686 0.27160 -0.03594 8 1PX -0.07223 0.08609 0.09153 0.57623 -0.04529 9 1PY 0.11085 -0.16887 -0.21631 -0.02099 -0.35050 10 1PZ 0.41746 -0.41343 -0.49305 0.12138 0.20142 11 5 H 1S -0.06055 -0.04692 0.06017 0.05937 0.39817 12 6 C 1S -0.00546 0.00911 0.00685 -0.27161 -0.03604 13 1PX 0.07224 0.08610 -0.09155 0.57620 0.04537 14 1PY 0.11082 0.16886 -0.21635 0.02104 -0.35057 15 1PZ -0.41740 -0.41336 0.49309 0.12142 -0.20144 16 7 H 1S -0.06058 0.04693 0.06016 -0.05943 0.39830 17 8 C 1S 0.02288 -0.02417 -0.03288 0.00359 -0.08191 18 1PX 0.07075 -0.07688 0.10654 0.13611 0.01759 19 1PY 0.23477 -0.23124 0.13209 0.00074 -0.29751 20 1PZ -0.49366 0.48046 -0.40997 0.03074 -0.09045 21 9 H 1S -0.00857 -0.00149 -0.00269 0.09532 -0.25142 22 10 H 1S -0.01040 0.00745 0.01024 -0.21663 0.08779 16 17 18 19 20 V V V V V Eigenvalues -- 0.21086 0.21445 0.21750 0.23286 0.23332 1 1 C 1S 0.08003 -0.19048 -0.09226 -0.17888 0.40635 2 1PX 0.08032 -0.22678 -0.44218 0.37086 -0.11867 3 1PY -0.18155 -0.36151 -0.12671 -0.07868 0.09217 4 1PZ 0.10738 0.11622 -0.04479 0.10420 -0.05679 5 2 H 1S -0.30207 -0.13407 0.13416 -0.08266 -0.15054 6 3 H 1S 0.04504 -0.02367 -0.34964 0.46092 -0.39165 7 4 C 1S -0.24632 0.39056 0.26627 -0.04220 -0.23229 8 1PX -0.04780 -0.15173 -0.17598 -0.22294 0.20452 9 1PY -0.29815 -0.22636 -0.14629 0.11980 0.03908 10 1PZ 0.07874 0.03311 0.04450 -0.08822 0.00874 11 5 H 1S 0.43752 -0.14929 -0.10890 -0.14966 0.18370 12 6 C 1S 0.24636 -0.39004 0.26691 0.04340 -0.23213 13 1PX -0.04775 -0.15138 0.17628 -0.22187 -0.20578 14 1PY 0.29804 0.22610 -0.14669 -0.12003 0.03840 15 1PZ 0.07870 0.03304 -0.04455 -0.08822 -0.00925 16 7 H 1S -0.43744 0.14903 -0.10911 0.14873 0.18459 17 8 C 1S -0.08007 0.19023 -0.09254 0.17663 0.40723 18 1PX 0.08037 -0.22608 0.44256 0.37023 0.12062 19 1PY 0.18143 0.36125 -0.12736 0.07831 0.09273 20 1PZ 0.10737 0.11628 0.04460 0.10398 0.05741 21 9 H 1S 0.30201 0.13434 0.13384 0.08363 -0.14991 22 10 H 1S -0.04506 0.02316 -0.34969 -0.45880 -0.39406 21 22 V V Eigenvalues -- 0.23592 0.24264 1 1 C 1S -0.20249 -0.37774 2 1PX -0.07846 -0.06703 3 1PY 0.30162 0.14941 4 1PZ -0.14594 -0.06874 5 2 H 1S 0.42532 0.40865 6 3 H 1S 0.02518 0.16828 7 4 C 1S -0.17845 -0.01362 8 1PX 0.11176 -0.02063 9 1PY -0.15727 -0.28334 10 1PZ 0.10941 0.08064 11 5 H 1S 0.27910 0.20767 12 6 C 1S -0.17847 0.01345 13 1PX -0.11167 -0.02075 14 1PY -0.15731 0.28331 15 1PZ -0.10941 0.08062 16 7 H 1S 0.27911 -0.20750 17 8 C 1S -0.20267 0.37781 18 1PX 0.07833 -0.06699 19 1PY 0.30165 -0.14927 20 1PZ 0.14596 -0.06869 21 9 H 1S 0.42545 -0.40857 22 10 H 1S 0.02539 -0.16836 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX -0.03933 1.09646 3 1PY -0.05132 -0.04585 1.06584 4 1PZ 0.00998 0.02897 -0.02953 1.04957 5 2 H 1S 0.55365 0.27024 -0.68622 0.34060 0.84623 6 3 H 1S 0.55674 -0.79035 0.04318 -0.17598 -0.00048 7 4 C 1S 0.32540 0.32339 0.38972 -0.09262 0.00426 8 1PX -0.30038 -0.11385 -0.39582 -0.05574 0.01146 9 1PY -0.39581 -0.40501 -0.19116 0.40246 0.01448 10 1PZ 0.09621 -0.05735 0.39961 0.79946 -0.00346 11 5 H 1S -0.00801 -0.00465 -0.02171 0.01316 0.08888 12 6 C 1S -0.00453 -0.01838 0.00049 -0.01516 -0.01915 13 1PX 0.01081 0.02877 0.00663 -0.00264 0.02848 14 1PY 0.00784 -0.00177 -0.01072 -0.03010 0.00013 15 1PZ 0.00458 0.02117 0.01218 -0.01012 0.00394 16 7 H 1S 0.03267 0.04104 0.00359 -0.07037 0.00639 17 8 C 1S -0.01059 -0.01278 0.01824 0.03169 0.00228 18 1PX 0.01279 0.00769 0.00474 0.00013 -0.00958 19 1PY 0.01824 -0.00473 0.04770 0.09509 -0.00112 20 1PZ -0.03170 0.00012 -0.09508 -0.13925 0.00729 21 9 H 1S 0.00228 0.00958 -0.00112 -0.00729 0.01504 22 10 H 1S 0.00386 0.00207 -0.00702 -0.01003 -0.00279 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S -0.01422 1.10587 8 1PX -0.00118 -0.01173 0.97879 9 1PY 0.00989 0.05836 -0.02667 1.03796 10 1PZ -0.00290 -0.02514 0.00899 -0.03111 0.99013 11 5 H 1S -0.02232 0.56281 -0.27278 0.68020 -0.32779 12 6 C 1S 0.05260 0.26141 0.46082 -0.02298 0.10663 13 1PX -0.07808 -0.46081 -0.63711 0.02240 -0.18315 14 1PY -0.00600 -0.02297 -0.02238 0.09257 -0.01958 15 1PZ -0.01770 -0.10664 -0.18318 0.01958 0.18103 16 7 H 1S -0.01133 -0.02060 -0.02966 0.01343 0.01625 17 8 C 1S 0.00386 -0.00453 -0.01081 0.00785 -0.00458 18 1PX -0.00207 0.01838 0.02877 0.00177 0.02117 19 1PY -0.00702 0.00049 -0.00663 -0.01072 -0.01217 20 1PZ 0.01003 0.01516 -0.00263 0.03010 -0.01012 21 9 H 1S -0.00279 -0.01915 -0.02848 0.00013 -0.00394 22 10 H 1S 0.00861 0.05261 0.07809 -0.00600 0.01770 11 12 13 14 15 11 5 H 1S 0.85876 12 6 C 1S -0.02061 1.10586 13 1PX 0.02966 0.01173 0.97880 14 1PY 0.01342 0.05835 0.02667 1.03796 15 1PZ -0.01624 0.02514 0.00899 0.03112 0.99013 16 7 H 1S -0.00236 0.56279 0.27277 0.68020 0.32784 17 8 C 1S 0.03267 0.32541 0.30039 -0.39580 -0.09621 18 1PX -0.04105 -0.32342 -0.11386 0.40505 -0.05738 19 1PY 0.00359 0.38970 0.39583 -0.19108 -0.39965 20 1PZ 0.07036 0.09262 -0.05576 -0.40247 0.79941 21 9 H 1S 0.00639 0.00426 -0.01146 0.01448 0.00345 22 10 H 1S -0.01133 -0.01423 0.00118 0.00988 0.00290 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00800 1.11920 18 1PX 0.00465 0.03933 1.09646 19 1PY -0.02171 -0.05132 0.04585 1.06585 20 1PZ -0.01316 -0.00998 0.02898 0.02953 1.04958 21 9 H 1S 0.08889 0.55364 -0.27018 -0.68622 -0.34067 22 10 H 1S -0.02233 0.55674 0.79033 0.04320 0.17604 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00047 0.85117 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09646 3 1PY 0.00000 0.00000 1.06584 4 1PZ 0.00000 0.00000 0.00000 1.04957 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84623 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 H 1S 0.85117 7 4 C 1S 0.00000 1.10587 8 1PX 0.00000 0.00000 0.97879 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 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 H 1S 0.85876 12 6 C 1S 0.00000 1.10586 13 1PX 0.00000 0.00000 0.97880 14 1PY 0.00000 0.00000 0.00000 1.03796 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09646 19 1PY 0.00000 0.00000 0.00000 1.06585 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04958 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 0.84623 22 10 H 1S 0.00000 0.85117 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09646 3 1PY 1.06584 4 1PZ 1.04957 5 2 H 1S 0.84623 6 3 H 1S 0.85117 7 4 C 1S 1.10587 8 1PX 0.97879 9 1PY 1.03796 10 1PZ 0.99013 11 5 H 1S 0.85876 12 6 C 1S 1.10586 13 1PX 0.97880 14 1PY 1.03796 15 1PZ 0.99013 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09646 19 1PY 1.06585 20 1PZ 1.04958 21 9 H 1S 0.84623 22 10 H 1S 0.85117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331079 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846230 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851173 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112751 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858762 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112753 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858765 0.000000 0.000000 0.000000 8 C 0.000000 4.331086 0.000000 0.000000 9 H 0.000000 0.000000 0.846229 0.000000 10 H 0.000000 0.000000 0.000000 0.851171 Mulliken charges: 1 1 C -0.331079 2 H 0.153770 3 H 0.148827 4 C -0.112751 5 H 0.141238 6 C -0.112753 7 H 0.141235 8 C -0.331086 9 H 0.153771 10 H 0.148829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028482 4 C 0.028487 6 C 0.028482 8 C -0.028486 APT charges: 1 1 C -0.427413 2 H 0.168159 3 H 0.195507 4 C -0.085407 5 H 0.149151 6 C -0.085400 7 H 0.149140 8 C -0.427422 9 H 0.168161 10 H 0.195508 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063748 4 C 0.063744 6 C 0.063739 8 C -0.063753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1421 Z= 0.0000 Tot= 0.1421 N-N= 7.061173337353D+01 E-N=-1.143437656914D+02 KE=-1.311237475989D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034327 -1.013637 2 O -0.941957 -0.919899 3 O -0.802864 -0.789286 4 O -0.683133 -0.673588 5 O -0.614202 -0.577687 6 O -0.544839 -0.475424 7 O -0.536719 -0.498285 8 O -0.471913 -0.460936 9 O -0.434980 -0.423315 10 O -0.413276 -0.383696 11 O -0.359001 -0.340434 12 V 0.019435 -0.241455 13 V 0.063569 -0.213486 14 V 0.159983 -0.164466 15 V 0.195783 -0.190100 16 V 0.210864 -0.215847 17 V 0.214452 -0.145058 18 V 0.217503 -0.160819 19 V 0.232855 -0.178436 20 V 0.233321 -0.205487 21 V 0.235924 -0.192390 22 V 0.242645 -0.194991 Total kinetic energy from orbitals=-1.311237475989D+01 Exact polarizability: 50.189 0.001 36.606 -3.213 0.000 11.234 Approx polarizability: 30.361 0.000 29.173 -1.600 0.000 7.192 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8188 -2.9858 -0.0438 0.1276 0.3413 10.1635 Low frequencies --- 77.8424 282.0504 431.1259 Diagonal vibrational polarizability: 1.8293905 2.9877241 5.6193753 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.8342 282.0503 431.1257 Red. masses -- 1.6790 2.2358 1.3831 Frc consts -- 0.0060 0.1048 0.1515 IR Inten -- 0.1973 0.7323 7.4068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.08 0.20 -0.05 0.02 0.04 0.02 0.04 2 1 -0.17 0.18 0.39 0.38 0.11 0.22 0.27 -0.07 -0.29 3 1 -0.04 0.05 -0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 4 6 0.02 -0.06 -0.11 0.02 0.08 -0.08 -0.05 0.07 -0.07 5 1 0.15 -0.17 -0.44 -0.03 -0.04 -0.24 -0.12 0.16 0.20 6 6 -0.02 -0.06 0.11 -0.02 0.08 0.08 -0.05 -0.07 -0.07 7 1 -0.15 -0.17 0.44 0.03 -0.04 0.24 -0.12 -0.16 0.20 8 6 0.07 0.06 -0.08 -0.20 -0.05 -0.02 0.04 -0.02 0.04 9 1 0.17 0.18 -0.39 -0.38 0.11 -0.22 0.27 0.07 -0.29 10 1 0.04 0.05 0.07 -0.22 -0.35 0.07 -0.05 -0.02 0.49 4 5 6 A A A Frequencies -- 601.6842 675.1315 915.3992 Red. masses -- 1.7111 1.3265 1.5072 Frc consts -- 0.3650 0.3562 0.7441 IR Inten -- 1.8412 0.5699 4.9823 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 -0.02 -0.02 -0.01 0.12 -0.01 0.03 2 1 0.27 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 3 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 4 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 5 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 6 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 7 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 8 6 0.05 -0.03 -0.02 0.02 -0.02 0.01 -0.12 -0.01 -0.03 9 1 0.27 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 10 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 7 8 9 A A A Frequencies -- 935.2198 972.8694 1038.6514 Red. masses -- 1.1658 1.3854 1.5460 Frc consts -- 0.6008 0.7726 0.9826 IR Inten -- 29.0328 4.8190 38.8876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.02 0.02 -0.10 0.03 -0.04 2 1 0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 0.20 0.09 3 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 4 6 -0.01 0.02 0.07 0.05 -0.05 -0.11 0.07 -0.08 0.00 5 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 0.19 0.08 0.20 6 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 0.07 0.08 0.00 7 1 0.20 0.19 -0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 8 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 9 1 0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 10 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 10 11 12 A A A Frequencies -- 1045.0827 1046.7765 1136.9856 Red. masses -- 1.3424 1.3383 1.6100 Frc consts -- 0.8639 0.8640 1.2262 IR Inten -- 18.0348 134.7063 0.0633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.11 0.03 -0.05 -0.10 0.02 0.05 -0.02 2 1 0.09 -0.19 -0.46 -0.13 0.17 0.46 0.27 0.12 0.00 3 1 0.09 -0.18 -0.43 -0.08 0.21 0.42 0.04 -0.03 -0.01 4 6 0.00 -0.01 -0.03 -0.01 0.02 0.03 0.11 -0.06 0.09 5 1 0.02 0.00 -0.02 -0.02 0.02 0.04 0.61 0.11 0.00 6 6 0.00 -0.01 0.03 -0.01 -0.02 0.03 -0.11 -0.06 -0.09 7 1 -0.02 0.00 0.02 -0.02 -0.02 0.04 -0.61 0.11 0.00 8 6 0.02 0.04 -0.11 0.03 0.05 -0.10 -0.02 0.05 0.02 9 1 -0.09 -0.19 0.46 -0.13 -0.17 0.46 -0.27 0.12 0.00 10 1 -0.09 -0.18 0.43 -0.08 -0.21 0.42 -0.04 -0.03 0.01 13 14 15 A A A Frequencies -- 1259.2163 1285.8786 1328.6174 Red. masses -- 1.1427 1.3866 1.0874 Frc consts -- 1.0675 1.3508 1.1309 IR Inten -- 0.3135 0.2095 10.8977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 2 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 3 1 0.00 -0.05 0.02 -0.01 -0.08 0.04 0.03 0.46 -0.18 4 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 5 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 6 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 7 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 8 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 9 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 10 1 0.00 0.05 0.02 0.01 -0.08 -0.04 0.03 -0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5459 1778.0645 1789.1143 Red. masses -- 1.2733 8.4029 9.0932 Frc consts -- 1.3684 15.6521 17.1492 IR Inten -- 24.4974 2.3363 0.9387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 0.24 0.28 -0.07 2 1 0.42 0.12 0.04 0.11 -0.16 0.10 -0.10 0.18 -0.08 3 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 4 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 5 1 0.09 0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 6 6 0.08 0.00 0.02 0.26 -0.33 -0.07 0.38 -0.29 -0.05 7 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 8 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 9 1 -0.42 0.12 -0.04 0.11 0.16 0.10 0.11 0.18 0.08 10 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 2721.7121 2723.7353 2746.6928 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7154 4.7353 4.8129 IR Inten -- 34.9196 0.0472 73.8575 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 2 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 0.05 -0.21 0.10 3 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 0.29 0.01 0.05 4 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.04 -0.02 5 1 0.13 -0.33 0.16 -0.12 0.29 -0.14 0.19 -0.50 0.24 6 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 7 1 0.13 0.33 0.16 0.12 0.29 0.14 0.19 0.50 0.24 8 6 0.04 0.03 0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 9 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 10 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 0.30 -0.01 0.05 22 23 24 A A A Frequencies -- 2752.7798 2784.6457 2790.6825 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8456 4.8198 4.8382 IR Inten -- 127.7928 140.0675 75.3851 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.03 0.04 -0.01 -0.03 -0.04 0.01 2 1 -0.05 0.20 -0.09 0.15 -0.43 0.21 -0.15 0.43 -0.21 3 1 -0.24 -0.01 -0.05 -0.49 0.01 -0.10 0.49 -0.01 0.10 4 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.20 0.53 -0.26 0.01 -0.04 0.02 0.00 0.02 -0.01 6 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.52 0.26 0.01 0.04 0.02 0.00 0.02 0.01 8 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 0.03 -0.04 -0.01 9 1 0.05 0.20 0.09 0.15 0.43 0.21 0.15 0.43 0.21 10 1 0.24 -0.01 0.05 -0.49 -0.01 -0.10 -0.49 -0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.91225 322.51590 390.81051 X 0.99998 0.00000 0.00665 Y 0.00000 1.00000 0.00001 Z -0.00665 -0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03220 0.26856 0.22163 Rotational constants (GHZ): 21.50748 5.59582 4.61794 Zero-point vibrational energy 206179.3 (Joules/Mol) 49.27805 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.99 405.81 620.29 865.69 971.36 (Kelvin) 1317.05 1345.57 1399.74 1494.39 1503.64 1506.08 1635.87 1811.73 1850.09 1911.58 1943.13 2558.24 2574.13 3915.93 3918.84 3951.87 3960.63 4006.48 4015.16 Zero-point correction= 0.078530 (Hartree/Particle) Thermal correction to Energy= 0.083447 Thermal correction to Enthalpy= 0.084391 Thermal correction to Gibbs Free Energy= 0.051311 Sum of electronic and zero-point Energies= 0.124982 Sum of electronic and thermal Energies= 0.129899 Sum of electronic and thermal Enthalpies= 0.130843 Sum of electronic and thermal Free Energies= 0.097763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.169 69.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.586 10.207 7.866 Vibration 1 0.599 1.964 3.945 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250465D-23 -23.601253 -54.343893 Total V=0 0.330951D+13 12.519764 28.827821 Vib (Bot) 0.435630D-35 -35.360883 -81.421441 Vib (Bot) 1 0.264680D+01 0.422721 0.973352 Vib (Bot) 2 0.680918D+00 -0.166905 -0.384313 Vib (Bot) 3 0.403793D+00 -0.393841 -0.906852 Vib (Bot) 4 0.247740D+00 -0.606004 -1.395377 Vib (V=0) 0.575617D+01 0.760134 1.750273 Vib (V=0) 1 0.319361D+01 0.504282 1.161153 Vib (V=0) 2 0.134478D+01 0.128651 0.296229 Vib (V=0) 3 0.114269D+01 0.057928 0.133384 Vib (V=0) 4 0.105801D+01 0.024490 0.056390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368144D+05 4.566018 10.513644 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003600 -0.000155513 -0.000135469 2 1 0.000018118 0.000054192 0.000021599 3 1 0.000015011 0.000038463 -0.000006876 4 6 -0.000064311 0.000016540 0.000135444 5 1 -0.000061920 0.000006329 -0.000009059 6 6 0.000049782 -0.000004182 0.000086912 7 1 0.000059147 -0.000006988 -0.000006072 8 6 0.000015219 0.000142459 -0.000102232 9 1 -0.000017217 -0.000052688 0.000022117 10 1 -0.000010229 -0.000038613 -0.000006362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155513 RMS 0.000064434 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000124028 RMS 0.000044568 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02714 Eigenvalues --- 0.04659 0.04743 0.08558 0.08610 0.10477 Eigenvalues --- 0.10540 0.10951 0.11242 0.13359 0.14023 Eigenvalues --- 0.26895 0.26928 0.27514 0.27650 0.28097 Eigenvalues --- 0.28166 0.42702 0.77689 0.78856 Angle between quadratic step and forces= 55.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043277 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04283 0.00005 0.00000 0.00023 0.00023 2.04305 R2 2.04123 -0.00002 0.00000 -0.00010 -0.00010 2.04113 R3 2.51998 -0.00012 0.00000 -0.00017 -0.00017 2.51982 R4 2.06677 0.00003 0.00000 0.00016 0.00016 2.06692 R5 2.77927 0.00010 0.00000 0.00011 0.00011 2.77938 R6 2.06680 0.00002 0.00000 0.00012 0.00012 2.06692 R7 2.51993 -0.00008 0.00000 -0.00011 -0.00011 2.51982 R8 2.04283 0.00005 0.00000 0.00022 0.00022 2.04305 R9 2.04121 -0.00002 0.00000 -0.00009 -0.00009 2.04113 A1 1.97713 0.00000 0.00000 -0.00005 -0.00005 1.97708 A2 2.15499 -0.00002 0.00000 -0.00017 -0.00017 2.15483 A3 2.15105 0.00002 0.00000 0.00021 0.00021 2.15126 A4 2.12070 -0.00008 0.00000 -0.00057 -0.00057 2.12013 A5 2.16649 0.00004 0.00000 0.00031 0.00031 2.16680 A6 1.99592 0.00003 0.00000 0.00026 0.00026 1.99617 A7 1.99587 0.00004 0.00000 0.00031 0.00031 1.99617 A8 2.16659 0.00003 0.00000 0.00020 0.00020 2.16680 A9 2.12065 -0.00007 0.00000 -0.00052 -0.00052 2.12013 A10 2.15499 -0.00002 0.00000 -0.00017 -0.00017 2.15483 A11 2.15105 0.00002 0.00000 0.00021 0.00021 2.15126 A12 1.97712 0.00000 0.00000 -0.00004 -0.00004 1.97708 D1 -3.13296 0.00004 0.00000 0.00093 0.00093 -3.13203 D2 -0.00543 0.00002 0.00000 0.00059 0.00059 -0.00484 D3 0.00214 -0.00002 0.00000 -0.00040 -0.00040 0.00174 D4 3.12967 -0.00004 0.00000 -0.00074 -0.00074 3.12893 D5 -2.37638 0.00000 0.00000 -0.00072 -0.00072 -2.37710 D6 0.77835 0.00002 0.00000 -0.00038 -0.00038 0.77798 D7 0.75205 -0.00002 0.00000 -0.00104 -0.00104 0.75101 D8 -2.37640 0.00000 0.00000 -0.00070 -0.00070 -2.37710 D9 -0.00536 0.00002 0.00000 0.00052 0.00052 -0.00484 D10 3.12973 -0.00004 0.00000 -0.00080 -0.00080 3.12893 D11 -3.13291 0.00004 0.00000 0.00087 0.00087 -3.13203 D12 0.00218 -0.00002 0.00000 -0.00044 -0.00044 0.00174 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000805 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-1.958884D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.081 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0802 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0937 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4707 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.081 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2809 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4721 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2461 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.5074 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 124.1305 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3577 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3547 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1366 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.5043 -DE/DX = -0.0001 ! ! A10 A(6,8,9) 123.4721 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2463 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2807 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.5055 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3111 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1226 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.317 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1567 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5964 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0894 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1575 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.3069 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.3204 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.5023 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C4H6|CC5115|08-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.2269294465,0.8861637183,1.1183578676|H,-2.881 7444731,1.3242711823,2.0443739441|H,-4.2924546969,0.7097810854,1.10060 78399|C,-2.4210400951,0.5978717637,0.0957626164|H,-2.806331158,0.16192 93839,-0.8303338786|C,-0.9708804242,0.8429708511,0.093409733|H,-0.5886 405847,1.2789090586,-0.8339753133|C,-0.1615894596,0.5547633873,1.11329 92206|H,-0.5036563537,0.1166213818,2.040461118|H,0.9038493517,0.731234 3376,1.0920095423||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464524|RMS D=1.263e-009|RMSF=6.443e-005|ZeroPoint=0.0785296|Thermal=0.0834467|Dip ole=-0.0000941,0.0000083,-0.0558982|DipoleDeriv=-0.5070161,-0.001027,- 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A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:24:08 2018.