Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8140. 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 17-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\E1 with Jmo\optimisediene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 -2.02572 0.77564 0.0004 H -2.2912 1.23802 0.9281 C -2.4006 1.34639 -1.17019 H -2.96115 2.25781 -1.16992 H -2.13512 0.88402 -2.0979 C -1.21894 -0.53611 0. H -0.92579 -0.98203 0.92743 C -0.87899 -1.12763 -1.17094 H -1.11405 -0.65469 -2.10152 H -0.3738 -2.07084 -1.16486 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 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(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(1,6,8) 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(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 3.95 estimate D2E/DX2 ! ! D10 D(1,6,8,10) -176.05 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -176.05 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 3.95 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 -2.025720 0.775644 0.000398 2 1 0 -2.291199 1.238017 0.928101 3 6 0 -2.400598 1.346388 -1.170194 4 1 0 -2.961150 2.257806 -1.169917 5 1 0 -2.135119 0.884016 -2.097897 6 6 0 -1.218944 -0.536115 0.000000 7 1 0 -0.925794 -0.982031 0.927427 8 6 0 -0.878993 -1.127629 -1.170944 9 1 0 -1.114048 -0.654691 -2.101524 10 1 0 -0.373796 -2.070836 -1.164865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 H 2.103938 3.050630 1.070000 1.852234 0.000000 6 C 1.540000 2.271265 2.511867 3.494278 2.693941 7 H 2.271265 2.606327 3.463611 4.363264 3.754622 8 C 2.511867 3.463611 2.904487 3.974487 2.546333 9 H 2.700941 3.761204 2.554781 3.572438 1.846678 10 H 3.491295 4.359523 3.973081 5.042971 3.564261 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 3.052399 1.070000 0.000000 10 H 2.103938 2.422372 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 0.770151 0.624436 0.000502 2 1 0 1.303269 1.552166 0.002478 3 6 0 1.452450 -0.546464 -0.004746 4 1 0 2.522448 -0.546405 -0.006920 5 1 0 0.919333 -1.474194 -0.006723 6 6 0 -0.769846 0.624351 0.003631 7 1 0 -1.303053 1.552021 0.007774 8 6 0 -1.452031 -0.546625 0.001155 9 1 0 -0.926112 -1.476551 0.060706 10 1 0 -2.520236 -0.541225 -0.060563 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1741801 6.1031230 4.6302172 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.455374992664 1.180013330850 0.000948260460 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 2.462821161379 2.933167747011 0.004683098349 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.744733054543 -1.032667729994 -0.008969066971 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 4.766735822295 -1.032555893895 -0.013077287118 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 H5 Shell 5 S 6 bf 11 - 11 1.737286859845 -2.785822146062 -0.012703898612 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 -1.454797254696 1.179852387477 0.006861040579 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 -2.462413842127 2.932895353414 0.014690005492 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 -2.743940222075 -1.032971259002 0.002182604072 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 -1.750098454577 -2.790277842837 0.114718436709 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 -4.762554969434 -1.022767593614 -0.114447383657 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 70.7436961514 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=887849. 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) = 0.558307342225E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-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 -- -1.02969 -0.93516 -0.79712 -0.67865 -0.62878 Alpha occ. eigenvalues -- -0.54372 -0.52151 -0.46274 -0.44633 -0.42749 Alpha occ. eigenvalues -- -0.35257 Alpha virt. eigenvalues -- 0.01103 0.06527 0.14709 0.18995 0.20941 Alpha virt. eigenvalues -- 0.21618 0.21823 0.22644 0.23488 0.23694 Alpha virt. eigenvalues -- 0.24969 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.02969 -0.93516 -0.79712 -0.67865 -0.62878 1 1 C 1S 0.47582 0.33693 0.33493 0.31131 -0.01628 2 1PX -0.04074 0.20972 -0.17783 0.16058 0.33940 3 1PY -0.11562 -0.11038 0.23999 0.16609 0.22651 4 1PZ -0.00012 -0.00081 0.00103 0.00066 -0.00210 5 2 H 1S 0.16878 0.16056 0.22930 0.29122 0.22744 6 3 C 1S 0.39541 0.46849 -0.33505 -0.26038 0.07110 7 1PX -0.10438 -0.00544 -0.07399 -0.10022 0.38386 8 1PY 0.10466 0.11504 0.17344 0.30231 0.14332 9 1PZ 0.00071 0.00028 0.00030 0.00173 -0.00139 10 4 H 1S 0.13749 0.21683 -0.20081 -0.19552 0.27904 11 5 H 1S 0.18073 0.15789 -0.24059 -0.23970 -0.17765 12 6 C 1S 0.47619 -0.33635 0.33510 -0.31107 -0.01703 13 1PX 0.04049 0.21015 0.17777 0.16059 -0.33893 14 1PY -0.11563 0.11016 0.23997 -0.16583 0.22619 15 1PZ -0.00027 0.00031 0.00025 0.00018 -0.00526 16 7 H 1S 0.16903 -0.16052 0.22938 -0.29098 0.22674 17 8 C 1S 0.39575 -0.46825 -0.33494 0.26052 0.07040 18 1PX 0.10404 -0.00478 0.07417 -0.10017 -0.38284 19 1PY 0.10501 -0.11521 0.17347 -0.30250 0.14342 20 1PZ 0.00086 0.00078 -0.00072 0.00080 -0.01763 21 9 H 1S 0.18014 -0.15764 -0.24083 0.24083 -0.17674 22 10 H 1S 0.13805 -0.21732 -0.20033 0.19454 0.27881 6 7 8 9 10 O O O O O Eigenvalues -- -0.54372 -0.52151 -0.46274 -0.44633 -0.42749 1 1 C 1S 0.00368 -0.06377 -0.06335 0.05862 0.01397 2 1PX 0.20430 0.02210 0.01346 -0.47194 -0.05746 3 1PY -0.38350 0.28691 -0.34338 -0.10568 -0.00181 4 1PZ -0.00416 0.00790 0.02381 -0.05556 0.54574 5 2 H 1S -0.17287 0.15708 -0.28222 -0.23159 -0.01541 6 3 C 1S -0.00971 -0.04323 0.00997 0.00757 0.00211 7 1PX -0.08943 0.49727 0.13679 0.32356 0.02380 8 1PY 0.44009 -0.02650 0.41508 0.05356 -0.01559 9 1PZ 0.00001 0.00334 0.01934 -0.04402 0.44514 10 4 H 1S -0.07810 0.33671 0.10489 0.26794 0.02097 11 5 H 1S -0.27038 -0.14981 -0.29771 -0.18513 -0.00520 12 6 C 1S 0.00226 0.06460 0.06198 0.06179 0.00220 13 1PX -0.20415 0.02040 -0.00512 0.47294 0.05453 14 1PY -0.38217 -0.29226 0.34407 -0.08948 -0.02800 15 1PZ -0.00612 0.01525 0.03934 -0.07501 0.54077 16 7 H 1S -0.17287 -0.15949 0.28918 -0.21792 -0.04275 17 8 C 1S -0.01008 0.04357 -0.00989 0.00743 0.00053 18 1PX 0.08363 0.49769 0.14582 -0.31084 -0.07824 19 1PY 0.44157 0.03172 -0.41255 0.03085 0.04270 20 1PZ -0.01105 0.03275 0.05283 -0.08609 0.43476 21 9 H 1S -0.27421 0.14589 0.30239 -0.16858 -0.04378 22 10 H 1S -0.07245 -0.33775 -0.11556 0.26125 0.04586 11 12 13 14 15 O V V V V Eigenvalues -- -0.35257 0.01103 0.06527 0.14709 0.18995 1 1 C 1S -0.00580 0.00418 0.00419 -0.32113 -0.06695 2 1PX 0.01458 -0.00846 -0.00561 0.59408 -0.05094 3 1PY -0.00117 0.00149 -0.00177 -0.03647 0.41022 4 1PZ 0.42955 -0.44558 0.56157 0.00008 0.00106 5 2 H 1S 0.00260 -0.00145 -0.00106 0.02035 -0.30600 6 3 C 1S -0.00113 0.00047 0.00009 0.01341 0.08716 7 1PX 0.00011 0.00113 -0.00109 0.08525 -0.07493 8 1PY 0.00212 -0.00263 0.00091 -0.01050 0.39941 9 1PZ 0.55984 0.54755 -0.43160 -0.00148 0.00114 10 4 H 1S -0.00207 0.00095 0.00106 -0.17543 0.00546 11 5 H 1S -0.00026 -0.00065 -0.00054 0.06027 0.24568 12 6 C 1S 0.00126 -0.00133 -0.00188 0.32045 -0.06698 13 1PX -0.00843 -0.00055 -0.00330 0.59474 0.04780 14 1PY 0.00684 0.00039 0.00101 0.03794 0.40863 15 1PZ -0.43136 -0.44754 -0.56002 -0.00599 0.00373 16 7 H 1S 0.01143 -0.00611 -0.00469 -0.02098 -0.30586 17 8 C 1S -0.00066 0.00018 0.00032 -0.01270 0.08579 18 1PX 0.03934 -0.02846 -0.02325 0.08464 0.07713 19 1PY -0.02187 0.01601 0.01264 0.01186 0.39685 20 1PZ -0.55970 0.54780 0.42877 0.01613 -0.01090 21 9 H 1S 0.00955 0.00534 0.00702 -0.05932 0.24413 22 10 H 1S -0.00933 -0.00566 -0.00761 0.17513 0.00663 16 17 18 19 20 V V V V V Eigenvalues -- 0.20941 0.21618 0.21823 0.22644 0.23488 1 1 C 1S -0.37304 -0.28441 -0.19702 0.02565 0.03623 2 1PX -0.13375 -0.17455 -0.06905 0.00246 0.22443 3 1PY 0.25784 0.09591 -0.33852 0.18597 0.05059 4 1PZ 0.00111 0.00172 -0.00156 0.00084 -0.00092 5 2 H 1S 0.14372 0.20901 0.45166 -0.15095 -0.15619 6 3 C 1S 0.17302 0.14034 0.02608 0.41854 -0.27118 7 1PX -0.23136 -0.40564 -0.14765 0.03306 -0.34297 8 1PY 0.37781 0.07741 -0.19242 -0.16185 -0.06992 9 1PZ 0.00181 0.00088 -0.00044 -0.00045 0.00065 10 4 H 1S 0.08649 0.28589 0.12060 -0.32797 0.48601 11 5 H 1S 0.09285 -0.22742 -0.29307 -0.36051 -0.00413 12 6 C 1S 0.38341 -0.28507 0.17400 0.02558 -0.03133 13 1PX -0.13960 0.17272 -0.05549 -0.00254 0.21972 14 1PY -0.26272 0.05879 0.34630 0.18773 -0.04631 15 1PZ -0.00041 -0.00495 0.00439 0.00042 0.00323 16 7 H 1S -0.15023 0.23872 -0.43490 -0.15206 0.14799 17 8 C 1S -0.17769 0.13651 -0.01574 0.42041 0.26751 18 1PX -0.24988 0.40889 -0.11042 -0.03396 -0.33482 19 1PY -0.38006 0.04315 0.19808 -0.16130 0.06736 20 1PZ -0.00141 0.02413 -0.01576 0.00052 -0.01893 21 9 H 1S -0.08371 -0.25785 0.27324 -0.36156 0.00086 22 10 H 1S -0.09974 0.29283 -0.09408 -0.32910 -0.47666 21 22 V V Eigenvalues -- 0.23694 0.24969 1 1 C 1S -0.26512 -0.01384 2 1PX -0.22272 -0.06613 3 1PY -0.11410 -0.26348 4 1PZ -0.00043 -0.00014 5 2 H 1S 0.34384 0.20184 6 3 C 1S 0.15028 -0.32794 7 1PX 0.22442 0.15847 8 1PY 0.22876 0.18756 9 1PZ 0.00033 0.00057 10 4 H 1S -0.30106 0.07731 11 5 H 1S 0.14915 0.46323 12 6 C 1S -0.26710 0.01490 13 1PX 0.22793 -0.06668 14 1PY -0.11332 0.26173 15 1PZ 0.00256 -0.00182 16 7 H 1S 0.34671 -0.20147 17 8 C 1S 0.15629 0.32595 18 1PX -0.23174 0.15350 19 1PY 0.23434 -0.18716 20 1PZ -0.01771 0.01398 21 9 H 1S 0.15231 -0.46028 22 10 H 1S -0.31271 -0.07889 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12209 2 1PX 0.01224 0.97379 3 1PY 0.06404 0.03153 1.04104 4 1PZ 0.00020 -0.00035 0.00010 0.97217 5 2 H 1S 0.58317 0.36911 0.70090 0.00123 0.86293 6 3 C 1S 0.30825 0.23506 -0.43577 -0.00182 -0.00847 7 1PX -0.27027 -0.05810 0.32196 0.00337 0.00465 8 1PY 0.43670 0.31354 -0.45010 -0.00552 -0.02601 9 1PZ 0.00009 0.00696 -0.00513 0.97269 0.00055 10 4 H 1S -0.01317 0.00820 0.00979 0.00008 -0.01419 11 5 H 1S 0.00675 -0.01029 0.01280 0.00001 0.08132 12 6 C 1S 0.24907 -0.46361 -0.00636 0.00135 -0.02666 13 1PX 0.46386 -0.69243 0.00103 0.00315 -0.03886 14 1PY -0.00616 -0.00137 0.07311 -0.00063 0.00115 15 1PZ 0.00474 -0.00814 -0.00087 0.23018 -0.00164 16 7 H 1S -0.02666 0.03882 0.00118 -0.00059 -0.00688 17 8 C 1S -0.00686 0.01237 0.00748 -0.00049 0.03268 18 1PX -0.02486 0.03473 -0.00692 -0.00133 0.02683 19 1PY 0.00202 0.01768 0.00513 0.00108 0.04149 20 1PZ -0.00047 0.00213 0.00049 0.00645 0.00051 21 9 H 1S -0.02046 0.02921 -0.00039 -0.00109 0.00906 22 10 H 1S 0.05199 -0.07919 -0.00341 0.00177 -0.01322 6 7 8 9 10 6 3 C 1S 1.12613 7 1PX 0.03519 1.10608 8 1PY -0.05995 0.04307 1.07199 9 1PZ -0.00044 -0.00018 0.00062 1.02780 10 4 H 1S 0.56661 0.80399 -0.00070 -0.00219 0.85010 11 5 H 1S 0.56108 -0.39430 -0.70201 -0.00127 -0.01114 12 6 C 1S -0.00700 0.02482 0.00214 0.00043 0.05198 13 1PX -0.01251 0.03461 -0.01767 -0.00081 0.07924 14 1PY 0.00756 0.00690 0.00502 0.00079 -0.00341 15 1PZ 0.00077 0.00007 -0.00157 0.00668 0.00070 16 7 H 1S 0.03275 -0.02673 0.04147 0.00268 -0.01328 17 8 C 1S -0.03065 0.02114 0.01800 -0.00021 0.01053 18 1PX -0.02105 0.00858 0.01370 0.01164 0.00493 19 1PY 0.01793 -0.01391 -0.03977 -0.00618 -0.00818 20 1PZ -0.00080 0.00009 0.00278 -0.22974 -0.00001 21 9 H 1S 0.00157 -0.01851 -0.00186 0.00057 -0.00261 22 10 H 1S 0.01060 -0.00508 -0.00834 0.00051 0.00529 11 12 13 14 15 11 5 H 1S 0.84592 12 6 C 1S -0.02053 1.12216 13 1PX -0.02944 -0.01230 0.97381 14 1PY -0.00056 0.06405 -0.03155 1.04089 15 1PZ -0.00065 -0.00139 0.00183 -0.00212 0.97195 16 7 H 1S 0.00919 0.58336 -0.36925 0.70062 -0.00597 17 8 C 1S 0.00197 0.30823 -0.23480 -0.43594 -0.00061 18 1PX 0.01916 0.27147 -0.05843 -0.32342 -0.04232 19 1PY -0.00233 0.43599 -0.31319 -0.44935 0.02186 20 1PZ -0.00086 0.00051 -0.00693 0.00046 0.97147 21 9 H 1S 0.06595 0.00649 0.01027 0.01334 0.00293 22 10 H 1S -0.00267 -0.01295 -0.00864 0.00947 -0.00322 16 17 18 19 20 16 7 H 1S 0.86286 17 8 C 1S -0.00866 1.12609 18 1PX -0.00486 -0.03490 1.10638 19 1PY -0.02584 -0.06007 -0.04299 1.07182 20 1PZ 0.00274 0.00032 0.00101 -0.00076 1.02799 21 9 H 1S 0.08131 0.56184 0.39029 -0.70276 0.03486 22 10 H 1S -0.01430 0.56587 -0.80370 0.00222 -0.03673 21 22 21 9 H 1S 0.84575 22 10 H 1S -0.01109 0.85025 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12209 2 1PX 0.00000 0.97379 3 1PY 0.00000 0.00000 1.04104 4 1PZ 0.00000 0.00000 0.00000 0.97217 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86293 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 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 C 1S 1.12613 7 1PX 0.00000 1.10608 8 1PY 0.00000 0.00000 1.07199 9 1PZ 0.00000 0.00000 0.00000 1.02780 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85010 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 0.84592 12 6 C 1S 0.00000 1.12216 13 1PX 0.00000 0.00000 0.97381 14 1PY 0.00000 0.00000 0.00000 1.04089 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97195 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 0.86286 17 8 C 1S 0.00000 1.12609 18 1PX 0.00000 0.00000 1.10638 19 1PY 0.00000 0.00000 0.00000 1.07182 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02799 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 0.85025 Gross orbital populations: 1 1 1 C 1S 1.12209 2 1PX 0.97379 3 1PY 1.04104 4 1PZ 0.97217 5 2 H 1S 0.86293 6 3 C 1S 1.12613 7 1PX 1.10608 8 1PY 1.07199 9 1PZ 1.02780 10 4 H 1S 0.85010 11 5 H 1S 0.84592 12 6 C 1S 1.12216 13 1PX 0.97381 14 1PY 1.04089 15 1PZ 0.97195 16 7 H 1S 0.86286 17 8 C 1S 1.12609 18 1PX 1.10638 19 1PY 1.07182 20 1PZ 1.02799 21 9 H 1S 0.84575 22 10 H 1S 0.85025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.109089 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862931 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.332012 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850096 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845922 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.108804 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862859 0.000000 0.000000 0.000000 8 C 0.000000 4.332284 0.000000 0.000000 9 H 0.000000 0.000000 0.845748 0.000000 10 H 0.000000 0.000000 0.000000 0.850255 Mulliken charges: 1 1 C -0.109089 2 H 0.137069 3 C -0.332012 4 H 0.149904 5 H 0.154078 6 C -0.108804 7 H 0.137141 8 C -0.332284 9 H 0.154252 10 H 0.149745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027979 3 C -0.028030 6 C 0.028337 8 C -0.028286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0034 Y= 0.1360 Z= 0.0068 Tot= 0.1362 N-N= 7.074369615139D+01 E-N=-1.146346766981D+02 KE=-1.309355845780D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.029694 -1.011253 2 O -0.935157 -0.913879 3 O -0.797116 -0.788452 4 O -0.678647 -0.672589 5 O -0.628776 -0.592550 6 O -0.543718 -0.481959 7 O -0.521505 -0.487202 8 O -0.462744 -0.442225 9 O -0.446328 -0.426322 10 O -0.427489 -0.395523 11 O -0.352572 -0.334825 12 V 0.011025 -0.247384 13 V 0.065265 -0.210870 14 V 0.147093 -0.174156 15 V 0.189950 -0.165371 16 V 0.209415 -0.144465 17 V 0.216181 -0.184102 18 V 0.218229 -0.203631 19 V 0.226445 -0.221564 20 V 0.234884 -0.189547 21 V 0.236939 -0.184752 22 V 0.249688 -0.189488 Total kinetic energy from orbitals=-1.309355845780D+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 0.018338025 -0.027804398 -0.026754129 2 1 0.002243151 -0.003466560 0.009525860 3 6 0.008368865 -0.012664587 0.032536327 4 1 -0.002252251 0.003267585 -0.006243832 5 1 -0.002401879 0.003660659 -0.009108535 6 6 -0.018206651 0.028563208 -0.026935139 7 1 -0.003239843 0.002843927 0.009533086 8 6 -0.007072447 0.012885071 0.032697552 9 1 0.000773311 -0.004326867 -0.008693590 10 1 0.003449720 -0.002958037 -0.006557599 ------------------------------------------------------------------- Cartesian Forces: Max 0.032697552 RMS 0.015060859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044250679 RMS 0.010877669 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 0.01459 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=-1.39374723D-02 EMin= 2.36824024D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08165315 RMS(Int)= 0.00295769 Iteration 2 RMS(Cart)= 0.00332031 RMS(Int)= 0.00004156 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00004145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00620 0.00000 0.01606 0.01606 2.03807 R2 2.56096 -0.01829 0.00000 -0.03305 -0.03305 2.52790 R3 2.91018 -0.04425 0.00000 -0.14793 -0.14793 2.76225 R4 2.02201 0.00396 0.00000 0.01026 0.01026 2.03226 R5 2.02201 0.00572 0.00000 0.01481 0.01481 2.03681 R6 2.02201 0.00619 0.00000 0.01603 0.01603 2.03803 R7 2.56096 -0.01823 0.00000 -0.03296 -0.03296 2.52800 R8 2.02201 0.00548 0.00000 0.01418 0.01418 2.03619 R9 2.02201 0.00420 0.00000 0.01087 0.01087 2.03288 A1 2.09241 0.00186 0.00000 0.02034 0.02034 2.11275 A2 2.09241 -0.01498 0.00000 -0.07642 -0.07643 2.01599 A3 2.09836 0.01312 0.00000 0.05608 0.05608 2.15443 A4 2.09836 0.00281 0.00000 0.01613 0.01613 2.11449 A5 2.09241 0.00702 0.00000 0.04036 0.04036 2.13278 A6 2.09241 -0.00983 0.00000 -0.05650 -0.05650 2.03592 A7 2.09241 -0.01496 0.00000 -0.07633 -0.07633 2.01608 A8 2.09836 0.01311 0.00000 0.05603 0.05603 2.15439 A9 2.09241 0.00185 0.00000 0.02030 0.02030 2.11271 A10 2.09836 0.00621 0.00000 0.03571 0.03571 2.13406 A11 2.09241 0.00358 0.00000 0.02056 0.02056 2.11298 A12 2.09241 -0.00979 0.00000 -0.05627 -0.05627 2.03615 D1 0.00000 -0.00001 0.00000 0.00054 0.00061 0.00061 D2 3.14159 0.00005 0.00000 0.00200 0.00207 -3.13952 D3 3.14159 -0.00016 0.00000 -0.00475 -0.00482 3.13678 D4 0.00000 -0.00010 0.00000 -0.00329 -0.00335 -0.00335 D5 0.00000 -0.00010 0.00000 -0.00249 -0.00237 -0.00237 D6 3.14159 0.00001 0.00000 0.00123 0.00125 -3.14034 D7 3.14159 0.00006 0.00000 0.00280 0.00278 -3.13881 D8 0.00000 0.00016 0.00000 0.00652 0.00640 0.00640 D9 0.06894 -0.00137 0.00000 -0.03428 -0.03432 0.03462 D10 -3.07265 -0.00139 0.00000 -0.03477 -0.03481 -3.10747 D11 -3.07265 -0.00127 0.00000 -0.03056 -0.03051 -3.10316 D12 0.06894 -0.00129 0.00000 -0.03105 -0.03100 0.03794 Item Value Threshold Converged? Maximum Force 0.044251 0.000450 NO RMS Force 0.010878 0.000300 NO Maximum Displacement 0.186720 0.001800 NO RMS Displacement 0.082372 0.001200 NO Predicted change in Energy=-7.375161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004493 0.742668 -0.039458 2 1 0 -2.235794 1.145909 0.933712 3 6 0 -2.404772 1.361632 -1.155758 4 1 0 -2.966976 2.277408 -1.113045 5 1 0 -2.185592 0.974248 -2.137402 6 6 0 -1.244003 -0.505639 -0.039049 7 1 0 -0.990028 -0.894530 0.934286 8 6 0 -0.871146 -1.142010 -1.155119 9 1 0 -1.083957 -0.753499 -2.137356 10 1 0 -0.338601 -2.075618 -1.110227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078501 0.000000 3 C 1.337709 2.107362 0.000000 4 H 2.105799 2.450333 1.075428 0.000000 5 H 2.118442 3.076318 1.077836 1.832511 0.000000 6 C 1.461717 2.158130 2.465993 3.444917 2.734911 7 H 2.158179 2.390674 3.385269 4.261582 3.789059 8 C 2.466006 3.385270 2.936023 4.010822 2.677909 9 H 2.736252 3.790242 2.679900 3.712327 2.049075 10 H 3.444486 4.260900 4.010714 5.084998 3.710546 6 7 8 9 10 6 C 0.000000 7 H 1.078481 0.000000 8 C 1.337759 2.107366 0.000000 9 H 2.118948 3.076312 1.077506 0.000000 10 H 2.105234 2.449359 1.075753 1.832635 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730913 0.593012 0.002197 2 1 0 1.195358 1.566385 0.002915 3 6 0 1.468069 -0.523250 -0.002917 4 1 0 2.542634 -0.480296 -0.005891 5 1 0 1.023476 -1.505116 -0.005608 6 6 0 -0.730803 0.593028 0.000523 7 1 0 -1.195316 1.566344 0.002479 8 6 0 -1.467952 -0.523311 0.000866 9 1 0 -1.025217 -1.505100 0.033948 10 1 0 -2.542298 -0.479095 -0.031852 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2338442 6.1207722 4.6994546 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 71.0689951735 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000304 0.000089 -0.000096 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.481012951885E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -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 -0.000463579 0.001309780 -0.005990451 2 1 -0.001405056 0.002666082 0.006881835 3 6 0.000260575 -0.000344030 0.006235805 4 1 -0.001440616 0.002307746 -0.004064414 5 1 -0.001617723 0.002610490 -0.003064092 6 6 0.000965320 -0.000910825 -0.006103941 7 1 0.000869381 -0.002985955 0.006901244 8 6 0.000045437 0.000206742 0.006477129 9 1 0.000776052 -0.002985589 -0.003133113 10 1 0.002010208 -0.001874440 -0.004140002 ------------------------------------------------------------------- Cartesian Forces: Max 0.006901244 RMS 0.003456458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009729559 RMS 0.003833919 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= -7.73D-03 DEPred=-7.38D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2449D-01 Trust test= 1.05D+00 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01523 0.01523 0.02664 0.02681 Eigenvalues --- 0.02681 0.02682 0.12859 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16350 0.19949 0.22000 Eigenvalues --- 0.33820 0.37016 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39374 0.53930 0.58163 RFO step: Lambda=-2.12551625D-03 EMin= 2.36824773D-03 Quartic linear search produced a step of 0.05746. Iteration 1 RMS(Cart)= 0.06440585 RMS(Int)= 0.00112618 Iteration 2 RMS(Cart)= 0.00129692 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03807 0.00751 0.00092 0.02249 0.02342 2.06149 R2 2.52790 0.00370 -0.00190 0.00437 0.00248 2.53038 R3 2.76225 0.00973 -0.00850 0.02379 0.01529 2.77753 R4 2.03226 0.00256 0.00059 0.00806 0.00865 2.04091 R5 2.03681 0.00152 0.00085 0.00552 0.00638 2.04319 R6 2.03803 0.00751 0.00092 0.02250 0.02342 2.06145 R7 2.52800 0.00367 -0.00189 0.00432 0.00243 2.53043 R8 2.03619 0.00163 0.00082 0.00576 0.00658 2.04277 R9 2.03288 0.00245 0.00062 0.00781 0.00843 2.04131 A1 2.11275 -0.00312 0.00117 -0.01302 -0.01186 2.10090 A2 2.01599 -0.00363 -0.00439 -0.02338 -0.02778 1.98821 A3 2.15443 0.00675 0.00322 0.03643 0.03965 2.19408 A4 2.11449 0.00289 0.00093 0.01998 0.02091 2.13540 A5 2.13278 0.00269 0.00232 0.02044 0.02276 2.15554 A6 2.03592 -0.00558 -0.00325 -0.04042 -0.04367 1.99225 A7 2.01608 -0.00364 -0.00439 -0.02344 -0.02783 1.98826 A8 2.15439 0.00676 0.00322 0.03646 0.03967 2.19406 A9 2.11271 -0.00312 0.00117 -0.01300 -0.01184 2.10087 A10 2.13406 0.00255 0.00205 0.01918 0.02123 2.15529 A11 2.11298 0.00305 0.00118 0.02132 0.02251 2.13548 A12 2.03615 -0.00560 -0.00323 -0.04050 -0.04373 1.99241 D1 0.00061 0.00000 0.00003 -0.00104 -0.00101 -0.00041 D2 -3.13952 -0.00007 0.00012 -0.00372 -0.00361 3.14005 D3 3.13678 0.00008 -0.00028 0.00405 0.00377 3.14055 D4 -0.00335 0.00001 -0.00019 0.00137 0.00118 -0.00218 D5 -0.00237 0.00010 -0.00014 0.00971 0.00957 0.00720 D6 -3.14034 0.00002 0.00007 0.00462 0.00469 -3.13565 D7 -3.13881 0.00003 0.00016 0.00486 0.00502 -3.13379 D8 0.00640 -0.00005 0.00037 -0.00023 0.00015 0.00655 D9 0.03462 -0.00067 -0.00197 -0.02293 -0.02490 0.00972 D10 -3.10747 -0.00064 -0.00200 -0.02176 -0.02376 -3.13122 D11 -3.10316 -0.00076 -0.00175 -0.02829 -0.03004 -3.13321 D12 0.03794 -0.00073 -0.00178 -0.02712 -0.02890 0.00904 Item Value Threshold Converged? Maximum Force 0.009730 0.000450 NO RMS Force 0.003834 0.000300 NO Maximum Displacement 0.193912 0.001800 NO RMS Displacement 0.064782 0.001200 NO Predicted change in Energy=-1.135772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.007902 0.745254 -0.059931 2 1 0 -2.225312 1.131165 0.936990 3 6 0 -2.428488 1.403679 -1.147384 4 1 0 -2.989032 2.324682 -1.084516 5 1 0 -2.240539 1.068385 -2.157962 6 6 0 -1.243706 -0.510269 -0.059276 7 1 0 -1.007361 -0.883662 0.938081 8 6 0 -0.845472 -1.183421 -1.146159 9 1 0 -1.045120 -0.856113 -2.156873 10 1 0 -0.292430 -2.109132 -1.082386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090892 0.000000 3 C 1.339019 2.111909 0.000000 4 H 2.122966 2.468651 1.080004 0.000000 5 H 2.135479 3.095627 1.081210 1.814059 0.000000 6 C 1.469807 2.156479 2.500176 3.483421 2.808969 7 H 2.156496 2.354344 3.405979 4.279181 3.862215 8 C 2.500185 3.405992 3.032990 4.111622 2.835594 9 H 2.808646 3.861880 2.835390 3.878943 2.265551 10 H 3.483645 4.279420 4.111789 5.189448 3.879254 6 7 8 9 10 6 C 0.000000 7 H 1.090872 0.000000 8 C 1.339044 2.111899 0.000000 9 H 2.135171 3.095307 1.080987 0.000000 10 H 2.123216 2.468844 1.080214 1.814145 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734907 0.576539 0.001584 2 1 0 1.177154 1.573759 0.005724 3 6 0 1.516494 -0.510696 -0.001795 4 1 0 2.594639 -0.447362 -0.000959 5 1 0 1.132807 -1.521534 -0.004546 6 6 0 -0.734899 0.576553 -0.000499 7 1 0 -1.177167 1.573741 -0.004793 8 6 0 -1.516495 -0.510712 0.001028 9 1 0 -1.132678 -1.521196 0.012779 10 1 0 -2.594801 -0.447515 -0.010113 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8082549 5.8018577 4.5369014 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 70.6301122395 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 0.000061 -0.000039 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.470258860007E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 0.000003059 0.000275534 -0.005095814 2 1 -0.000604167 0.000980633 0.001528552 3 6 0.002304312 -0.003476665 0.004351372 4 1 -0.000078351 0.000058527 -0.001140366 5 1 -0.000512867 0.000738077 0.000357242 6 6 0.000025195 -0.000307686 -0.005107033 7 1 0.000470441 -0.001059509 0.001540401 8 6 -0.002095547 0.003504090 0.004464033 9 1 0.000295164 -0.000851041 0.000241592 10 1 0.000192760 0.000138040 -0.001139977 ------------------------------------------------------------------- Cartesian Forces: Max 0.005107033 RMS 0.002136977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004775407 RMS 0.001474843 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= -1.08D-03 DEPred=-1.14D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7191D-01 Trust test= 9.47D-01 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01530 0.01531 0.02627 0.02681 Eigenvalues --- 0.02681 0.02682 0.10925 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16533 0.22000 0.22375 Eigenvalues --- 0.33491 0.37169 0.37230 0.37230 0.37230 Eigenvalues --- 0.37276 0.38276 0.53930 0.63398 RFO step: Lambda=-2.07115053D-04 EMin= 2.36856998D-03 Quartic linear search produced a step of -0.00304. Iteration 1 RMS(Cart)= 0.00884113 RMS(Int)= 0.00005089 Iteration 2 RMS(Cart)= 0.00004943 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06149 0.00186 -0.00007 0.00810 0.00803 2.06951 R2 2.53038 -0.00475 -0.00001 -0.00883 -0.00883 2.52154 R3 2.77753 -0.00179 -0.00005 -0.00488 -0.00493 2.77260 R4 2.04091 0.00002 -0.00003 0.00117 0.00115 2.04206 R5 2.04319 -0.00065 -0.00002 -0.00096 -0.00098 2.04221 R6 2.06145 0.00187 -0.00007 0.00812 0.00805 2.06950 R7 2.53043 -0.00478 -0.00001 -0.00887 -0.00888 2.52155 R8 2.04277 -0.00054 -0.00002 -0.00062 -0.00064 2.04213 R9 2.04131 -0.00009 -0.00003 0.00084 0.00082 2.04213 A1 2.10090 0.00042 0.00004 -0.00031 -0.00027 2.10062 A2 1.98821 0.00131 0.00008 0.00331 0.00339 1.99160 A3 2.19408 -0.00173 -0.00012 -0.00300 -0.00312 2.19096 A4 2.13540 0.00107 -0.00006 0.00948 0.00942 2.14482 A5 2.15554 0.00019 -0.00007 0.00411 0.00404 2.15958 A6 1.99225 -0.00126 0.00013 -0.01359 -0.01346 1.97879 A7 1.98826 0.00131 0.00008 0.00327 0.00336 1.99161 A8 2.19406 -0.00173 -0.00012 -0.00299 -0.00311 2.19094 A9 2.10087 0.00042 0.00004 -0.00028 -0.00024 2.10063 A10 2.15529 0.00023 -0.00006 0.00418 0.00412 2.15941 A11 2.13548 0.00104 -0.00007 0.00950 0.00943 2.14492 A12 1.99241 -0.00128 0.00013 -0.01368 -0.01355 1.97886 D1 -0.00041 -0.00001 0.00000 -0.00028 -0.00027 -0.00068 D2 3.14005 0.00006 0.00001 0.00193 0.00194 -3.14119 D3 3.14055 -0.00003 -0.00001 -0.00063 -0.00064 3.13990 D4 -0.00218 0.00004 0.00000 0.00157 0.00157 -0.00061 D5 0.00720 -0.00002 -0.00003 0.00134 0.00131 0.00851 D6 -3.13565 0.00002 -0.00001 0.00358 0.00356 -3.13208 D7 -3.13379 -0.00001 -0.00002 0.00168 0.00166 -3.13213 D8 0.00655 0.00004 0.00000 0.00391 0.00392 0.01046 D9 0.00972 -0.00018 0.00008 -0.01010 -0.01002 -0.00031 D10 -3.13122 -0.00023 0.00007 -0.01186 -0.01179 3.14017 D11 -3.13321 -0.00013 0.00009 -0.00772 -0.00763 -3.14084 D12 0.00904 -0.00018 0.00009 -0.00949 -0.00940 -0.00036 Item Value Threshold Converged? Maximum Force 0.004775 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.020347 0.001800 NO RMS Displacement 0.008849 0.001200 NO Predicted change in Energy=-1.037828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006867 0.744334 -0.058554 2 1 0 -2.225911 1.135231 0.940720 3 6 0 -2.423640 1.397932 -1.144639 4 1 0 -2.983780 2.320715 -1.095282 5 1 0 -2.238675 1.062132 -2.155047 6 6 0 -1.246382 -0.510392 -0.057870 7 1 0 -1.008943 -0.889060 0.941905 8 6 0 -0.849551 -1.177243 -1.143370 9 1 0 -1.052929 -0.853501 -2.154126 10 1 0 -0.288682 -2.099578 -1.093153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095140 0.000000 3 C 1.334344 2.111122 0.000000 4 H 2.124651 2.474882 1.080611 0.000000 5 H 2.133076 3.096656 1.080693 1.806188 0.000000 6 C 1.467199 2.159800 2.491728 3.479934 2.802789 7 H 2.159802 2.361942 3.403729 4.284013 3.861411 8 C 2.491719 3.403724 3.018160 4.097921 2.822757 9 H 2.802587 3.861220 2.822564 3.863287 2.252920 10 H 3.479998 4.284097 4.097960 5.177118 3.863483 6 7 8 9 10 6 C 0.000000 7 H 1.095133 0.000000 8 C 1.334345 2.111119 0.000000 9 H 2.132941 3.096547 1.080648 0.000000 10 H 2.124738 2.474993 1.080647 1.806223 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733588 0.576542 0.002128 2 1 0 1.180934 1.576133 0.007713 3 6 0 1.509079 -0.509311 -0.001323 4 1 0 2.588538 -0.459462 0.000530 5 1 0 1.126521 -1.520010 -0.007184 6 6 0 -0.733605 0.576543 -0.002118 7 1 0 -1.180957 1.576123 -0.007629 8 6 0 -1.509080 -0.509322 0.001304 9 1 0 -1.126351 -1.519906 0.007409 10 1 0 -2.588580 -0.459594 -0.000790 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8134224 5.8461273 4.5641710 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 70.7002585626 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000004 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469247969469E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 -0.000093835 0.000067945 0.001358185 2 1 -0.000068693 0.000141827 -0.000089675 3 6 -0.000287651 0.000332079 -0.000821990 4 1 0.000062958 -0.000024751 -0.000335117 5 1 -0.000114321 0.000196903 -0.000110253 6 6 0.000131260 -0.000054393 0.001363342 7 1 0.000059800 -0.000147951 -0.000085575 8 6 0.000279802 -0.000349371 -0.000807579 9 1 0.000106827 -0.000205443 -0.000140503 10 1 -0.000076147 0.000043153 -0.000330835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363342 RMS 0.000443291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001388453 RMS 0.000443563 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= -1.01D-04 DEPred=-1.04D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 8.4853D-01 1.1052D-01 Trust test= 9.74D-01 RLast= 3.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01528 0.01530 0.02626 0.02681 Eigenvalues --- 0.02682 0.02691 0.10051 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16094 0.21377 0.22000 Eigenvalues --- 0.33759 0.36997 0.37230 0.37230 0.37230 Eigenvalues --- 0.37264 0.37515 0.53930 0.75645 RFO step: Lambda=-1.74389261D-05 EMin= 2.36617899D-03 Quartic linear search produced a step of -0.02611. Iteration 1 RMS(Cart)= 0.00502710 RMS(Int)= 0.00001047 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06951 -0.00002 -0.00021 0.00040 0.00019 2.06970 R2 2.52154 0.00138 0.00023 0.00150 0.00173 2.52327 R3 2.77260 0.00087 0.00013 0.00163 0.00176 2.77437 R4 2.04206 -0.00007 -0.00003 -0.00016 -0.00019 2.04187 R5 2.04221 0.00002 0.00003 -0.00006 -0.00004 2.04218 R6 2.06950 -0.00001 -0.00021 0.00041 0.00020 2.06970 R7 2.52155 0.00139 0.00023 0.00150 0.00174 2.52328 R8 2.04213 0.00005 0.00002 0.00003 0.00005 2.04218 R9 2.04213 -0.00009 -0.00002 -0.00024 -0.00026 2.04186 A1 2.10062 0.00013 0.00001 0.00054 0.00054 2.10117 A2 1.99160 0.00051 -0.00009 0.00284 0.00275 1.99435 A3 2.19096 -0.00064 0.00008 -0.00338 -0.00329 2.18766 A4 2.14482 0.00028 -0.00025 0.00229 0.00204 2.14686 A5 2.15958 0.00012 -0.00011 0.00093 0.00082 2.16040 A6 1.97879 -0.00040 0.00035 -0.00321 -0.00286 1.97593 A7 1.99161 0.00050 -0.00009 0.00283 0.00274 1.99435 A8 2.19094 -0.00064 0.00008 -0.00337 -0.00329 2.18765 A9 2.10063 0.00013 0.00001 0.00054 0.00055 2.10118 A10 2.15941 0.00014 -0.00011 0.00107 0.00096 2.16036 A11 2.14492 0.00026 -0.00025 0.00220 0.00195 2.14687 A12 1.97886 -0.00040 0.00035 -0.00326 -0.00291 1.97596 D1 -0.00068 0.00003 0.00001 0.00069 0.00070 0.00002 D2 -3.14119 -0.00002 -0.00005 -0.00065 -0.00070 3.14129 D3 3.13990 0.00005 0.00002 0.00195 0.00196 -3.14132 D4 -0.00061 0.00001 -0.00004 0.00060 0.00056 -0.00005 D5 0.00851 0.00003 -0.00003 0.00541 0.00538 0.01389 D6 -3.13208 0.00001 -0.00009 0.00425 0.00416 -3.12792 D7 -3.13213 0.00001 -0.00004 0.00423 0.00418 -3.12795 D8 0.01046 -0.00001 -0.00010 0.00307 0.00297 0.01343 D9 -0.00031 0.00000 0.00026 -0.00062 -0.00036 -0.00067 D10 3.14017 0.00005 0.00031 0.00087 0.00118 3.14135 D11 -3.14084 -0.00003 0.00020 -0.00185 -0.00165 3.14070 D12 -0.00036 0.00002 0.00025 -0.00035 -0.00011 -0.00047 Item Value Threshold Converged? Maximum Force 0.001388 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.011265 0.001800 NO RMS Displacement 0.005031 0.001200 NO Predicted change in Energy=-8.786616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006933 0.744842 -0.055388 2 1 0 -2.225105 1.139516 0.942702 3 6 0 -2.423296 1.395135 -1.144736 4 1 0 -2.981756 2.319111 -1.101164 5 1 0 -2.238772 1.056170 -2.154145 6 6 0 -1.246323 -0.510896 -0.054714 7 1 0 -1.009927 -0.893461 0.943939 8 6 0 -0.849824 -1.174378 -1.143525 9 1 0 -1.053261 -0.847895 -2.153414 10 1 0 -0.290165 -2.097576 -1.098971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095240 0.000000 3 C 1.335260 2.112349 0.000000 4 H 2.126558 2.478176 1.080512 0.000000 5 H 2.134351 3.097999 1.080673 1.804387 0.000000 6 C 1.468131 2.162571 2.491259 3.480765 2.801475 7 H 2.162571 2.368470 3.405561 4.288493 3.861249 8 C 2.491255 3.405561 3.013007 4.092846 2.815293 9 H 2.801431 3.861212 2.815247 3.854380 2.242967 10 H 3.480761 4.288494 4.092844 5.172213 3.854423 6 7 8 9 10 6 C 0.000000 7 H 1.095238 0.000000 8 C 1.335263 2.112357 0.000000 9 H 2.134334 3.097991 1.080673 0.000000 10 H 2.126561 2.478191 1.080508 1.804403 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734057 0.578691 0.002542 2 1 0 1.184181 1.577123 0.011019 3 6 0 1.506502 -0.510449 -0.002033 4 1 0 2.586106 -0.466375 0.002278 5 1 0 1.121464 -1.520169 -0.010077 6 6 0 -0.734065 0.578692 -0.002583 7 1 0 -1.184186 1.577123 -0.011115 8 6 0 -1.506502 -0.510457 0.002077 9 1 0 -1.121416 -1.520163 0.009642 10 1 0 -2.586105 -0.466396 -0.001772 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7214501 5.8598610 4.5681107 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 70.6967276588 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000004 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469147322483E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 -0.000031479 0.000180612 0.000334456 2 1 0.000013517 -0.000064374 -0.000282451 3 6 0.000026849 0.000004009 0.000072567 4 1 0.000026053 -0.000074652 -0.000080765 5 1 -0.000055274 0.000042981 -0.000043703 6 6 0.000030442 -0.000183139 0.000333081 7 1 -0.000007620 0.000067012 -0.000282958 8 6 -0.000036419 -0.000003035 0.000077319 9 1 0.000068995 -0.000037784 -0.000045696 10 1 -0.000035064 0.000068369 -0.000081850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334456 RMS 0.000130816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283287 RMS 0.000092815 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= -1.01D-05 DEPred=-8.79D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 8.4853D-01 3.7324D-02 Trust test= 1.15D+00 RLast= 1.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.01527 0.01551 0.02643 0.02680 Eigenvalues --- 0.02681 0.02731 0.09514 0.15177 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.19120 0.22000 Eigenvalues --- 0.34694 0.37153 0.37229 0.37230 0.37230 Eigenvalues --- 0.37297 0.39481 0.53930 0.77982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.45525559D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17025 -0.17025 Iteration 1 RMS(Cart)= 0.00384065 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06970 -0.00028 0.00003 -0.00085 -0.00082 2.06888 R2 2.52327 0.00003 0.00029 -0.00016 0.00014 2.52341 R3 2.77437 0.00009 0.00030 0.00020 0.00050 2.77486 R4 2.04187 -0.00008 -0.00003 -0.00024 -0.00027 2.04160 R5 2.04218 0.00002 -0.00001 0.00004 0.00003 2.04221 R6 2.06970 -0.00028 0.00003 -0.00085 -0.00082 2.06888 R7 2.52328 0.00003 0.00030 -0.00016 0.00013 2.52341 R8 2.04218 0.00002 0.00001 0.00004 0.00004 2.04222 R9 2.04186 -0.00008 -0.00004 -0.00023 -0.00028 2.04159 A1 2.10117 0.00000 0.00009 -0.00017 -0.00007 2.10109 A2 1.99435 0.00012 0.00047 0.00061 0.00108 1.99543 A3 2.18766 -0.00012 -0.00056 -0.00044 -0.00100 2.18666 A4 2.14686 0.00005 0.00035 0.00028 0.00063 2.14749 A5 2.16040 0.00005 0.00014 0.00032 0.00046 2.16086 A6 1.97593 -0.00011 -0.00049 -0.00060 -0.00109 1.97484 A7 1.99435 0.00012 0.00047 0.00061 0.00108 1.99543 A8 2.18765 -0.00012 -0.00056 -0.00044 -0.00100 2.18666 A9 2.10118 0.00000 0.00009 -0.00017 -0.00008 2.10110 A10 2.16036 0.00006 0.00016 0.00033 0.00050 2.16086 A11 2.14687 0.00005 0.00033 0.00028 0.00061 2.14748 A12 1.97596 -0.00011 -0.00049 -0.00062 -0.00111 1.97485 D1 0.00002 0.00000 0.00012 0.00026 0.00038 0.00040 D2 3.14129 0.00003 -0.00012 0.00186 0.00174 -3.14015 D3 -3.14132 -0.00002 0.00033 -0.00163 -0.00129 3.14057 D4 -0.00005 0.00001 0.00010 -0.00002 0.00007 0.00003 D5 0.01389 -0.00001 0.00092 0.00348 0.00440 0.01828 D6 -3.12792 0.00001 0.00071 0.00534 0.00605 -3.12187 D7 -3.12795 0.00001 0.00071 0.00527 0.00598 -3.12197 D8 0.01343 0.00003 0.00050 0.00713 0.00763 0.02106 D9 -0.00067 0.00002 -0.00006 0.00044 0.00038 -0.00029 D10 3.14135 -0.00002 0.00020 -0.00139 -0.00119 3.14016 D11 3.14070 0.00005 -0.00028 0.00241 0.00213 -3.14036 D12 -0.00047 0.00001 -0.00002 0.00058 0.00056 0.00009 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.008150 0.001800 NO RMS Displacement 0.003840 0.001200 NO Predicted change in Energy=-9.934917D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.005647 0.745777 -0.054439 2 1 0 -2.221525 1.142858 0.942718 3 6 0 -2.423646 1.393881 -1.144554 4 1 0 -2.980961 2.318463 -1.102752 5 1 0 -2.242926 1.051992 -2.153684 6 6 0 -1.247614 -0.511827 -0.053737 7 1 0 -1.013423 -0.896757 0.944050 8 6 0 -0.849537 -1.173150 -1.143370 9 1 0 -1.048948 -0.843650 -2.153108 10 1 0 -0.291132 -2.097019 -1.100540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094805 0.000000 3 C 1.335333 2.112006 0.000000 4 H 2.126861 2.478455 1.080370 0.000000 5 H 2.134690 3.097809 1.080690 1.803636 0.000000 6 C 1.468395 2.163194 2.490915 3.480728 2.801063 7 H 2.163194 2.370557 3.405587 4.289318 3.860733 8 C 2.490912 3.405585 3.011224 4.090963 2.813099 9 H 2.801065 3.860736 2.813098 3.851607 2.240322 10 H 3.480715 4.289303 4.090958 5.170267 3.851608 6 7 8 9 10 6 C 0.000000 7 H 1.094804 0.000000 8 C 1.335333 2.112007 0.000000 9 H 2.134697 3.097817 1.080697 0.000000 10 H 2.126849 2.478443 1.080363 1.803640 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734184 0.579278 0.004157 2 1 0 1.185170 1.576811 0.015868 3 6 0 1.505610 -0.510660 -0.002909 4 1 0 2.585136 -0.468345 0.002755 5 1 0 1.120056 -1.520152 -0.015735 6 6 0 -0.734187 0.579277 -0.004197 7 1 0 -1.185175 1.576809 -0.015858 8 6 0 -1.505608 -0.510664 0.002920 9 1 0 -1.120048 -1.520164 0.015513 10 1 0 -2.585129 -0.468339 -0.002372 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7012062 5.8646843 4.5701319 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 70.7003662581 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469135813739E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 -0.000066972 -0.000021637 0.000053442 2 1 0.000063762 -0.000030991 -0.000096575 3 6 -0.000029758 -0.000050107 0.000070491 4 1 0.000024737 0.000003675 -0.000005144 5 1 0.000009833 0.000012349 -0.000021517 6 6 0.000064317 0.000022219 0.000051191 7 1 -0.000062291 0.000031530 -0.000095699 8 6 0.000033889 0.000056629 0.000067374 9 1 -0.000006413 -0.000011628 -0.000017868 10 1 -0.000031103 -0.000012039 -0.000005695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096575 RMS 0.000046083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111774 RMS 0.000037488 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= -1.15D-06 DEPred=-9.93D-07 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 8.4853D-01 3.9234D-02 Trust test= 1.16D+00 RLast= 1.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.01526 0.01737 0.02621 0.02670 Eigenvalues --- 0.02681 0.03108 0.09671 0.15967 0.16000 Eigenvalues --- 0.16000 0.16001 0.16391 0.20529 0.22000 Eigenvalues --- 0.33070 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37419 0.38171 0.53930 0.80067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.32605173D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99864 0.12569 -0.12433 Iteration 1 RMS(Cart)= 0.00582904 RMS(Int)= 0.00001527 Iteration 2 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06888 -0.00011 0.00002 -0.00065 -0.00063 2.06825 R2 2.52341 -0.00005 0.00021 -0.00017 0.00005 2.52346 R3 2.77486 -0.00008 0.00022 -0.00008 0.00014 2.77500 R4 2.04160 -0.00001 -0.00002 -0.00014 -0.00016 2.04144 R5 2.04221 0.00002 0.00000 0.00006 0.00006 2.04226 R6 2.06888 -0.00011 0.00003 -0.00065 -0.00062 2.06826 R7 2.52341 -0.00005 0.00022 -0.00017 0.00005 2.52346 R8 2.04222 0.00001 0.00001 0.00005 0.00006 2.04228 R9 2.04159 -0.00001 -0.00003 -0.00013 -0.00016 2.04143 A1 2.10109 0.00001 0.00007 -0.00005 0.00002 2.10111 A2 1.99543 -0.00003 0.00034 0.00024 0.00058 1.99601 A3 2.18666 0.00002 -0.00041 -0.00019 -0.00060 2.18606 A4 2.14749 0.00000 0.00025 0.00022 0.00047 2.14796 A5 2.16086 0.00001 0.00010 0.00028 0.00038 2.16124 A6 1.97484 -0.00001 -0.00035 -0.00050 -0.00085 1.97399 A7 1.99543 -0.00003 0.00034 0.00024 0.00057 1.99601 A8 2.18666 0.00002 -0.00041 -0.00018 -0.00059 2.18607 A9 2.10110 0.00000 0.00007 -0.00005 0.00002 2.10111 A10 2.16086 0.00001 0.00012 0.00029 0.00041 2.16127 A11 2.14748 0.00000 0.00024 0.00022 0.00046 2.14794 A12 1.97485 -0.00001 -0.00036 -0.00051 -0.00087 1.97398 D1 0.00040 0.00001 0.00009 0.00015 0.00024 0.00064 D2 -3.14015 -0.00002 -0.00009 -0.00017 -0.00026 -3.14041 D3 3.14057 0.00003 0.00025 0.00055 0.00080 3.14137 D4 0.00003 0.00000 0.00007 0.00023 0.00030 0.00032 D5 0.01828 0.00004 0.00066 0.01078 0.01144 0.02973 D6 -3.12187 0.00002 0.00051 0.01030 0.01081 -3.11106 D7 -3.12197 0.00002 0.00051 0.01040 0.01092 -3.11105 D8 0.02106 0.00000 0.00036 0.00993 0.01029 0.03135 D9 -0.00029 0.00000 -0.00005 0.00058 0.00053 0.00024 D10 3.14016 0.00004 0.00015 0.00096 0.00110 3.14127 D11 -3.14036 -0.00002 -0.00021 0.00007 -0.00014 -3.14050 D12 0.00009 0.00002 -0.00001 0.00045 0.00044 0.00053 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.013620 0.001800 NO RMS Displacement 0.005828 0.001200 NO Predicted change in Energy=-6.467378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004282 0.746644 -0.053879 2 1 0 -2.214680 1.147497 0.942575 3 6 0 -2.425399 1.392170 -1.144355 4 1 0 -2.979931 2.318378 -1.103747 5 1 0 -2.249991 1.046861 -2.153289 6 6 0 -1.248907 -0.512643 -0.053146 7 1 0 -1.020237 -0.901376 0.944084 8 6 0 -0.847779 -1.171429 -1.143226 9 1 0 -1.041741 -0.838453 -2.152919 10 1 0 -0.292413 -2.097080 -1.101513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094473 0.000000 3 C 1.335358 2.111763 0.000000 4 H 2.127078 2.478710 1.080285 0.000000 5 H 2.134954 3.097701 1.080720 1.803083 0.000000 6 C 1.468467 2.163387 2.490618 3.480644 2.800861 7 H 2.163387 2.371619 3.405350 4.289619 3.860265 8 C 2.490619 3.405350 3.010137 4.089790 2.811981 9 H 2.800890 3.860294 2.812008 3.850055 2.239258 10 H 3.480632 4.289603 4.089783 5.169045 3.850027 6 7 8 9 10 6 C 0.000000 7 H 1.094473 0.000000 8 C 1.335357 2.111761 0.000000 9 H 2.134974 3.097717 1.080728 0.000000 10 H 2.127063 2.478690 1.080278 1.803078 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734209 0.579604 0.006089 2 1 0 1.185554 1.576507 0.024647 3 6 0 1.505062 -0.510740 -0.004605 4 1 0 2.584522 -0.469586 0.004796 5 1 0 1.119363 -1.520106 -0.023917 6 6 0 -0.734207 0.579604 -0.006094 7 1 0 -1.185553 1.576506 -0.024664 8 6 0 -1.505061 -0.510739 0.004607 9 1 0 -1.119385 -1.520124 0.023854 10 1 0 -2.584514 -0.469567 -0.004698 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6900078 5.8676967 4.5715947 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 70.7032952227 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469126742949E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 0.000047109 -0.000014686 -0.000135583 2 1 0.000034321 -0.000015185 0.000049120 3 6 -0.000011938 -0.000021769 0.000027892 4 1 -0.000020304 0.000025404 0.000052392 5 1 0.000016569 -0.000036595 0.000005855 6 6 -0.000053343 0.000013646 -0.000134880 7 1 -0.000031480 0.000017001 0.000049457 8 6 0.000013205 0.000024625 0.000023063 9 1 -0.000015311 0.000037538 0.000011027 10 1 0.000021172 -0.000029979 0.000051657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135583 RMS 0.000046017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104288 RMS 0.000050438 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.07D-07 DEPred=-6.47D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.19D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.01526 0.01915 0.02630 0.02679 Eigenvalues --- 0.02682 0.04038 0.10924 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.17103 0.22000 0.25543 Eigenvalues --- 0.37075 0.37120 0.37230 0.37230 0.37230 Eigenvalues --- 0.37844 0.53929 0.58650 0.81525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.37138732D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23476 0.18584 -0.13806 -0.28254 Iteration 1 RMS(Cart)= 0.02146341 RMS(Int)= 0.00020641 Iteration 2 RMS(Cart)= 0.00029623 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06825 0.00003 -0.00044 -0.00179 -0.00223 2.06603 R2 2.52346 -0.00008 0.00056 -0.00032 0.00024 2.52370 R3 2.77500 -0.00009 0.00074 -0.00039 0.00035 2.77535 R4 2.04144 0.00003 -0.00020 -0.00035 -0.00055 2.04089 R5 2.04226 0.00001 0.00002 0.00023 0.00025 2.04251 R6 2.06826 0.00003 -0.00044 -0.00179 -0.00222 2.06603 R7 2.52346 -0.00008 0.00056 -0.00032 0.00023 2.52369 R8 2.04228 0.00000 0.00005 0.00021 0.00025 2.04254 R9 2.04143 0.00004 -0.00023 -0.00032 -0.00055 2.04088 A1 2.10111 0.00000 0.00013 -0.00004 0.00009 2.10120 A2 1.99601 -0.00010 0.00137 0.00048 0.00185 1.99785 A3 2.18606 0.00010 -0.00149 -0.00044 -0.00194 2.18413 A4 2.14796 -0.00004 0.00095 0.00065 0.00160 2.14956 A5 2.16124 -0.00002 0.00051 0.00090 0.00141 2.16266 A6 1.97399 0.00006 -0.00147 -0.00155 -0.00302 1.97097 A7 1.99601 -0.00010 0.00136 0.00048 0.00184 1.99785 A8 2.18607 0.00010 -0.00149 -0.00043 -0.00191 2.18415 A9 2.10111 0.00000 0.00013 -0.00005 0.00007 2.10118 A10 2.16127 -0.00002 0.00058 0.00091 0.00148 2.16275 A11 2.14794 -0.00004 0.00092 0.00068 0.00160 2.14954 A12 1.97398 0.00006 -0.00149 -0.00159 -0.00308 1.97090 D1 0.00064 0.00000 0.00041 0.00059 0.00100 0.00164 D2 -3.14041 0.00001 0.00047 0.00013 0.00061 -3.13980 D3 3.14137 -0.00001 0.00020 0.00097 0.00117 -3.14064 D4 0.00032 0.00000 0.00026 0.00052 0.00078 0.00110 D5 0.02973 0.00002 0.00606 0.03385 0.03991 0.06964 D6 -3.11106 0.00003 0.00626 0.03323 0.03949 -3.07156 D7 -3.11105 0.00003 0.00626 0.03349 0.03975 -3.07131 D8 0.03135 0.00004 0.00646 0.03287 0.03933 0.07068 D9 0.00024 0.00000 0.00018 0.00146 0.00165 0.00189 D10 3.14127 -0.00001 0.00009 0.00203 0.00212 -3.13980 D11 -3.14050 0.00001 0.00040 0.00081 0.00121 -3.13929 D12 0.00053 0.00000 0.00031 0.00137 0.00168 0.00221 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.051563 0.001800 NO RMS Displacement 0.021455 0.001200 NO Predicted change in Energy=-1.944146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998695 0.750084 -0.052190 2 1 0 -2.189258 1.164030 0.941603 3 6 0 -2.431683 1.386478 -1.143539 4 1 0 -2.976536 2.318242 -1.106929 5 1 0 -2.276762 1.028613 -2.151591 6 6 0 -1.254296 -0.515938 -0.051325 7 1 0 -1.045533 -0.917821 0.943766 8 6 0 -0.841513 -1.165731 -1.142602 9 1 0 -1.014455 -0.819971 -2.151962 10 1 0 -0.296630 -2.097416 -1.104646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093294 0.000000 3 C 1.335485 2.110941 0.000000 4 H 2.127855 2.479617 1.079994 0.000000 5 H 2.135974 3.097394 1.080850 1.801151 0.000000 6 C 1.468653 2.163875 2.489651 3.480372 2.800392 7 H 2.163874 2.375334 3.404123 4.290248 3.858208 8 C 2.489662 3.404132 3.007061 4.086277 2.809475 9 H 2.800507 3.858311 2.809604 3.845808 2.238456 10 H 3.480366 4.290245 4.086256 5.165263 3.845657 6 7 8 9 10 6 C 0.000000 7 H 1.093297 0.000000 8 C 1.335479 2.110928 0.000000 9 H 2.136032 3.097430 1.080863 0.000000 10 H 2.127835 2.479575 1.079989 1.801113 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734210 0.580534 0.013668 2 1 0 1.186329 1.575035 0.056637 3 6 0 1.503490 -0.510857 -0.010724 4 1 0 2.582613 -0.473586 0.011476 5 1 0 1.117817 -1.519602 -0.054605 6 6 0 -0.734191 0.580536 -0.013571 7 1 0 -1.186301 1.575040 -0.056670 8 6 0 -1.503495 -0.510834 0.010679 9 1 0 -1.117948 -1.519617 0.055133 10 1 0 -2.582595 -0.473542 -0.012277 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6565987 5.8759100 4.5762802 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 70.7117337519 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000006 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469105336792E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.000242636 -0.000034499 -0.000857235 2 1 -0.000017313 0.000093728 0.000568580 3 6 0.000009369 -0.000005612 -0.000090644 4 1 -0.000129592 0.000128568 0.000254131 5 1 0.000075190 -0.000189842 0.000123239 6 6 -0.000259212 0.000028560 -0.000850870 7 1 0.000021008 -0.000089431 0.000568640 8 6 -0.000007255 0.000001264 -0.000103445 9 1 -0.000086035 0.000188803 0.000132680 10 1 0.000151203 -0.000121539 0.000254926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857235 RMS 0.000293724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555339 RMS 0.000224880 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.14D-06 DEPred=-1.94D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 8.4853D-01 2.3900D-01 Trust test= 1.10D+00 RLast= 7.97D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.01525 0.01926 0.02640 0.02680 Eigenvalues --- 0.02683 0.04176 0.11348 0.15949 0.16000 Eigenvalues --- 0.16000 0.16000 0.17022 0.22000 0.22403 Eigenvalues --- 0.36998 0.37163 0.37230 0.37230 0.37230 Eigenvalues --- 0.37950 0.53930 0.73941 1.14422 Eigenvalue 1 is 5.28D-05 Eigenvector: D8 D7 D6 D5 A12 1 0.50016 0.49941 0.49664 0.49588 -0.03437 A6 R1 R6 D12 D10 1 -0.03368 -0.02491 -0.02484 0.01977 0.01898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.90465569D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.05499 0.00000 1.52207 -0.13309 -0.44397 Iteration 1 RMS(Cart)= 0.00877519 RMS(Int)= 0.00003461 Iteration 2 RMS(Cart)= 0.00004936 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 0.00056 0.00231 -0.00365 -0.00134 2.06468 R2 2.52370 -0.00025 0.00058 -0.00043 0.00014 2.52385 R3 2.77535 -0.00010 0.00061 -0.00105 -0.00044 2.77491 R4 2.04089 0.00018 0.00043 -0.00067 -0.00024 2.04066 R5 2.04251 -0.00004 -0.00028 0.00057 0.00029 2.04280 R6 2.06603 0.00055 0.00231 -0.00365 -0.00134 2.06469 R7 2.52369 -0.00025 0.00058 -0.00044 0.00014 2.52383 R8 2.04254 -0.00005 -0.00025 0.00053 0.00028 2.04281 R9 2.04088 0.00019 0.00039 -0.00061 -0.00021 2.04067 A1 2.10120 -0.00002 0.00010 -0.00010 -0.00001 2.10120 A2 1.99785 -0.00034 -0.00045 0.00059 0.00015 1.99800 A3 2.18413 0.00035 0.00035 -0.00049 -0.00014 2.18399 A4 2.14956 -0.00018 -0.00069 0.00133 0.00064 2.15020 A5 2.16266 -0.00015 -0.00107 0.00203 0.00096 2.16362 A6 1.97097 0.00032 0.00176 -0.00336 -0.00160 1.96937 A7 1.99785 -0.00033 -0.00045 0.00059 0.00015 1.99800 A8 2.18415 0.00035 0.00033 -0.00046 -0.00013 2.18402 A9 2.10118 -0.00001 0.00012 -0.00013 -0.00002 2.10117 A10 2.16275 -0.00016 -0.00107 0.00203 0.00095 2.16370 A11 2.14954 -0.00017 -0.00073 0.00141 0.00068 2.15022 A12 1.97090 0.00033 0.00180 -0.00343 -0.00163 1.96927 D1 0.00164 -0.00002 -0.00064 0.00107 0.00043 0.00207 D2 -3.13980 0.00007 0.00037 -0.00016 0.00021 -3.13959 D3 -3.14064 -0.00008 -0.00174 0.00228 0.00054 -3.14010 D4 0.00110 0.00000 -0.00073 0.00105 0.00032 0.00143 D5 0.06964 0.00000 -0.04360 0.06003 0.01643 0.08607 D6 -3.07156 0.00007 -0.04220 0.05831 0.01611 -3.05546 D7 -3.07131 0.00006 -0.04257 0.05889 0.01632 -3.05498 D8 0.07068 0.00013 -0.04116 0.05716 0.01600 0.08668 D9 0.00189 -0.00002 -0.00200 0.00296 0.00096 0.00285 D10 -3.13980 -0.00010 -0.00321 0.00440 0.00119 -3.13861 D11 -3.13929 0.00006 -0.00051 0.00113 0.00062 -3.13867 D12 0.00221 -0.00003 -0.00173 0.00258 0.00085 0.00306 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.023097 0.001800 NO RMS Displacement 0.008776 0.001200 NO Predicted change in Energy=-4.250645D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.996337 0.751337 -0.051919 2 1 0 -2.178389 1.169938 0.940737 3 6 0 -2.434628 1.384676 -1.143024 4 1 0 -2.975507 2.318643 -1.107350 5 1 0 -2.288648 1.022640 -2.151085 6 6 0 -1.256519 -0.517098 -0.050994 7 1 0 -1.056329 -0.923669 0.943174 8 6 0 -0.838583 -1.163940 -1.142154 9 1 0 -1.002233 -0.813820 -2.151717 10 1 0 -0.298188 -2.098139 -1.105083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092582 0.000000 3 C 1.335562 2.110410 0.000000 4 H 2.128182 2.479835 1.079870 0.000000 5 H 2.136714 3.097292 1.081004 1.800218 0.000000 6 C 1.468420 2.163207 2.489420 3.480264 2.801154 7 H 2.163208 2.375334 3.402996 4.289578 3.857612 8 C 2.489436 3.403013 3.007125 4.086079 2.811007 9 H 2.801269 3.857708 2.811157 3.846666 2.242198 10 H 3.480284 4.289622 4.086051 5.164882 3.846468 6 7 8 9 10 6 C 0.000000 7 H 1.092587 0.000000 8 C 1.335554 2.110388 0.000000 9 H 2.136759 3.097312 1.081009 0.000000 10 H 2.128190 2.479821 1.079875 1.800166 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734035 0.580571 0.016758 2 1 0 1.185643 1.574043 0.069685 3 6 0 1.503499 -0.510644 -0.013229 4 1 0 2.582407 -0.474262 0.014207 5 1 0 1.118975 -1.519508 -0.067125 6 6 0 -0.734007 0.580579 -0.016584 7 1 0 -1.185596 1.574052 -0.069750 8 6 0 -1.503510 -0.510605 0.013144 9 1 0 -1.119142 -1.519478 0.068077 10 1 0 -2.582389 -0.474253 -0.015631 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6564244 5.8755917 4.5769278 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 70.7133084637 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000005 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469105415654E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 0.000227716 0.000114346 -0.001301509 2 1 -0.000082006 0.000235695 0.000900142 3 6 0.000043568 -0.000042908 -0.000196123 4 1 -0.000177053 0.000177760 0.000350695 5 1 0.000112049 -0.000267175 0.000244551 6 6 -0.000251168 -0.000128412 -0.001291719 7 1 0.000086788 -0.000229238 0.000900956 8 6 -0.000037185 0.000034053 -0.000210691 9 1 -0.000130517 0.000264107 0.000248755 10 1 0.000207808 -0.000158228 0.000354944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301509 RMS 0.000447697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921782 RMS 0.000318120 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 7.89D-09 DEPred=-4.25D-08 R=-1.86D-01 Trust test=-1.86D-01 RLast= 3.27D-02 DXMaxT set to 2.52D-01 ITU= -1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.01525 0.01927 0.02639 0.02678 Eigenvalues --- 0.02682 0.04164 0.10842 0.15707 0.16000 Eigenvalues --- 0.16000 0.16001 0.16317 0.19265 0.22000 Eigenvalues --- 0.36803 0.37149 0.37230 0.37230 0.37230 Eigenvalues --- 0.37559 0.49034 0.53931 0.80112 Eigenvalue 1 is 7.34D-05 Eigenvector: D8 D7 D6 D5 A12 1 0.50278 0.49992 0.49736 0.49450 -0.02754 A6 R1 R6 D11 D12 1 -0.02699 -0.02247 -0.02243 0.01964 0.01900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.74472071D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03385 -3.08738 0.00000 3.44545 -1.39192 Iteration 1 RMS(Cart)= 0.00144521 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 0.00092 0.00333 -0.00299 0.00034 2.06502 R2 2.52385 -0.00038 -0.00025 0.00000 -0.00025 2.52360 R3 2.77491 0.00013 -0.00076 0.00098 0.00022 2.77513 R4 2.04066 0.00025 0.00084 -0.00067 0.00017 2.04082 R5 2.04280 -0.00012 -0.00027 0.00030 0.00003 2.04283 R6 2.06469 0.00092 0.00332 -0.00298 0.00034 2.06503 R7 2.52383 -0.00038 -0.00024 0.00000 -0.00024 2.52359 R8 2.04281 -0.00013 -0.00030 0.00030 0.00000 2.04281 R9 2.04067 0.00025 0.00085 -0.00066 0.00019 2.04086 A1 2.10120 0.00000 -0.00034 0.00031 -0.00003 2.10117 A2 1.99800 -0.00032 -0.00333 0.00239 -0.00094 1.99706 A3 2.18399 0.00032 0.00366 -0.00269 0.00097 2.18496 A4 2.15020 -0.00022 -0.00271 0.00196 -0.00075 2.14945 A5 2.16362 -0.00025 -0.00206 0.00165 -0.00041 2.16320 A6 1.96937 0.00047 0.00477 -0.00361 0.00116 1.97053 A7 1.99800 -0.00032 -0.00332 0.00237 -0.00094 1.99705 A8 2.18402 0.00032 0.00362 -0.00266 0.00097 2.18499 A9 2.10117 0.00000 -0.00031 0.00028 -0.00003 2.10114 A10 2.16370 -0.00026 -0.00220 0.00173 -0.00047 2.16323 A11 2.15022 -0.00022 -0.00268 0.00196 -0.00072 2.14950 A12 1.96927 0.00048 0.00488 -0.00369 0.00119 1.97045 D1 0.00207 -0.00002 -0.00157 0.00138 -0.00020 0.00187 D2 -3.13959 0.00009 0.00193 -0.00207 -0.00014 -3.13973 D3 -3.14010 -0.00012 -0.00529 0.00494 -0.00035 -3.14045 D4 0.00143 0.00000 -0.00178 0.00149 -0.00029 0.00114 D5 0.08607 -0.00002 -0.08235 0.08225 -0.00010 0.08597 D6 -3.05546 0.00008 -0.07823 0.07841 0.00018 -3.05528 D7 -3.05498 0.00007 -0.07884 0.07888 0.00004 -3.05494 D8 0.08668 0.00017 -0.07471 0.07503 0.00032 0.08700 D9 0.00285 -0.00003 -0.00294 0.00277 -0.00017 0.00268 D10 -3.13861 -0.00015 -0.00705 0.00678 -0.00027 -3.13888 D11 -3.13867 0.00008 0.00141 -0.00129 0.00012 -3.13855 D12 0.00306 -0.00004 -0.00270 0.00272 0.00002 0.00308 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.003328 0.001800 NO RMS Displacement 0.001445 0.001200 NO Predicted change in Energy=-3.052786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.996344 0.751397 -0.052883 2 1 0 -2.177899 1.169292 0.940360 3 6 0 -2.435182 1.385555 -1.143131 4 1 0 -2.976184 2.319480 -1.105589 5 1 0 -2.289427 1.024029 -2.151424 6 6 0 -1.256566 -0.517194 -0.051952 7 1 0 -1.056768 -0.922986 0.942810 8 6 0 -0.838046 -1.164842 -1.142252 9 1 0 -1.001392 -0.815138 -2.152009 10 1 0 -0.297552 -2.099024 -1.103346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092763 0.000000 3 C 1.335431 2.110426 0.000000 4 H 2.127713 2.479133 1.079958 0.000000 5 H 2.136376 3.097204 1.081018 1.800999 0.000000 6 C 1.468535 2.162816 2.490032 3.480511 2.801777 7 H 2.162814 2.373725 3.403018 4.288785 3.858057 8 C 2.490050 3.403037 3.009213 4.088212 2.813555 9 H 2.801837 3.858093 2.813652 3.849757 2.245344 10 H 3.480555 4.288862 4.088194 5.167035 3.849610 6 7 8 9 10 6 C 0.000000 7 H 1.092766 0.000000 8 C 1.335426 2.110407 0.000000 9 H 2.136382 3.097193 1.081011 0.000000 10 H 2.127751 2.479159 1.079974 1.800958 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734090 0.579965 0.016812 2 1 0 1.184833 1.574025 0.069794 3 6 0 1.504541 -0.510392 -0.013222 4 1 0 2.583476 -0.472140 0.014074 5 1 0 1.120574 -1.519488 -0.067045 6 6 0 -0.734063 0.579974 -0.016655 7 1 0 -1.184786 1.574039 -0.069752 8 6 0 -1.504557 -0.510354 0.013131 9 1 0 -1.120699 -1.519420 0.068106 10 1 0 -2.583474 -0.472169 -0.015578 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6794325 5.8693216 4.5742529 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 70.7086274857 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000009 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469071340829E-01 A.U. after 8 cycles NFock= 7 Conv=0.93D-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 0.000306549 -0.000022939 -0.001070629 2 1 -0.000090110 0.000242701 0.000832978 3 6 0.000040249 -0.000046045 -0.000263105 4 1 -0.000156341 0.000148688 0.000262844 5 1 0.000075359 -0.000211447 0.000235485 6 6 -0.000314070 0.000013036 -0.001059857 7 1 0.000086778 -0.000241768 0.000834069 8 6 -0.000034092 0.000035735 -0.000270831 9 1 -0.000098081 0.000204733 0.000230451 10 1 0.000183759 -0.000122694 0.000268595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070629 RMS 0.000390778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864912 RMS 0.000267019 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.41D-06 DEPred=-3.05D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-03 DXNew= 4.2426D-01 8.9357D-03 Trust test= 1.12D+00 RLast= 2.98D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.01526 0.01955 0.02665 0.02674 Eigenvalues --- 0.02684 0.04659 0.09336 0.14846 0.16000 Eigenvalues --- 0.16000 0.16001 0.16429 0.19864 0.22000 Eigenvalues --- 0.36728 0.37198 0.37230 0.37230 0.37230 Eigenvalues --- 0.40269 0.53930 0.77175 1.36896 Eigenvalue 1 is 2.07D-08 Eigenvector: D5 D7 D6 D8 D10 1 0.50337 0.49970 0.49782 0.49415 0.02969 R6 R1 D12 D9 D11 1 -0.02603 -0.02603 0.02384 0.02139 0.01554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.75890444D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.30795 2.34974 -3.06125 5.58252 -2.56307 Iteration 1 RMS(Cart)= 0.04566603 RMS(Int)= 0.00093096 Iteration 2 RMS(Cart)= 0.00137929 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06502 0.00086 0.00428 -0.00083 0.00345 2.06848 R2 2.52360 -0.00023 -0.00003 -0.00020 -0.00023 2.52337 R3 2.77513 0.00001 -0.00123 0.00087 -0.00037 2.77476 R4 2.04082 0.00022 0.00086 -0.00015 0.00071 2.04154 R5 2.04283 -0.00014 -0.00065 0.00009 -0.00056 2.04227 R6 2.06503 0.00086 0.00427 -0.00083 0.00345 2.06848 R7 2.52359 -0.00023 -0.00002 -0.00020 -0.00022 2.52337 R8 2.04281 -0.00013 -0.00061 0.00007 -0.00054 2.04227 R9 2.04086 0.00021 0.00080 -0.00012 0.00068 2.04154 A1 2.10117 0.00004 -0.00015 -0.00011 -0.00026 2.10090 A2 1.99706 -0.00019 -0.00193 0.00024 -0.00169 1.99538 A3 2.18496 0.00015 0.00208 -0.00013 0.00195 2.18691 A4 2.14945 -0.00015 -0.00188 -0.00010 -0.00197 2.14747 A5 2.16320 -0.00022 -0.00229 0.00011 -0.00217 2.16103 A6 1.97053 0.00037 0.00417 -0.00002 0.00415 1.97468 A7 1.99705 -0.00019 -0.00191 0.00024 -0.00168 1.99538 A8 2.18499 0.00014 0.00203 -0.00012 0.00191 2.18690 A9 2.10114 0.00005 -0.00011 -0.00012 -0.00023 2.10091 A10 2.16323 -0.00022 -0.00231 0.00010 -0.00221 2.16103 A11 2.14950 -0.00015 -0.00195 -0.00007 -0.00202 2.14748 A12 1.97045 0.00038 0.00426 -0.00003 0.00423 1.97468 D1 0.00187 -0.00002 -0.00192 0.00016 -0.00177 0.00010 D2 -3.13973 0.00009 -0.00218 0.00030 -0.00187 3.14159 D3 -3.14045 -0.00011 -0.00066 -0.00034 -0.00100 -3.14145 D4 0.00114 0.00000 -0.00091 -0.00019 -0.00111 0.00003 D5 0.08597 -0.00001 -0.09025 0.00585 -0.08440 0.00157 D6 -3.05528 0.00008 -0.09127 0.00666 -0.08461 -3.13989 D7 -3.05494 0.00007 -0.09145 0.00632 -0.08512 -3.14006 D8 0.08700 0.00016 -0.09246 0.00713 -0.08534 0.00167 D9 0.00268 -0.00003 -0.00317 0.00042 -0.00275 -0.00007 D10 -3.13888 -0.00014 -0.00290 0.00017 -0.00273 3.14158 D11 -3.13855 0.00007 -0.00424 0.00126 -0.00298 -3.14152 D12 0.00308 -0.00004 -0.00397 0.00102 -0.00295 0.00013 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.113247 0.001800 NO RMS Displacement 0.045701 0.001200 NO Predicted change in Energy=-3.061393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008641 0.743933 -0.054468 2 1 0 -2.233401 1.135493 0.942674 3 6 0 -2.420877 1.395791 -1.144512 4 1 0 -2.982041 2.317985 -1.102389 5 1 0 -2.230413 1.060253 -2.154016 6 6 0 -1.244623 -0.509980 -0.053841 7 1 0 -1.001481 -0.889347 0.943701 8 6 0 -0.852312 -1.175063 -1.143251 9 1 0 -1.061320 -0.851825 -2.153101 10 1 0 -0.290252 -2.096669 -1.100211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094591 0.000000 3 C 1.335310 2.111693 0.000000 4 H 2.126802 2.478111 1.080334 0.000000 5 H 2.134794 3.097606 1.080723 1.803540 0.000000 6 C 1.468340 2.162940 2.491004 3.480727 2.801454 7 H 2.162941 2.370149 3.405462 4.289065 3.860966 8 C 2.491002 3.405461 3.011592 4.091308 2.813795 9 H 2.801450 3.860962 2.813792 3.852384 2.241165 10 H 3.480727 4.289065 4.091308 5.170581 3.852387 6 7 8 9 10 6 C 0.000000 7 H 1.094590 0.000000 8 C 1.335312 2.111694 0.000000 9 H 2.134795 3.097607 1.080723 0.000000 10 H 2.126804 2.478114 1.080334 1.803541 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734170 0.579205 0.000298 2 1 0 1.185073 1.576609 0.001340 3 6 0 1.505796 -0.510586 -0.000253 4 1 0 2.585291 -0.468000 0.000374 5 1 0 1.120584 -1.520325 -0.001269 6 6 0 -0.734170 0.579207 -0.000336 7 1 0 -1.185075 1.576609 -0.001248 8 6 0 -1.505796 -0.510587 0.000260 9 1 0 -1.120580 -1.520325 0.001221 10 1 0 -2.585290 -0.468004 -0.000232 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7066042 5.8636703 4.5696451 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 70.7005091000 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469142032235E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 0.000000332 0.000009314 -0.000016941 2 1 0.000006958 -0.000013443 0.000017934 3 6 0.000025734 -0.000028073 -0.000001141 4 1 -0.000011216 0.000008533 -0.000000503 5 1 -0.000001031 -0.000004691 0.000000944 6 6 0.000006870 -0.000006457 -0.000019570 7 1 -0.000010776 0.000011222 0.000018031 8 6 -0.000025767 0.000029605 0.000000502 9 1 -0.000000027 0.000003825 0.000001226 10 1 0.000008923 -0.000009833 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029605 RMS 0.000013381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037112 RMS 0.000014761 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 7.07D-06 DEPred=-3.06D-05 R=-2.31D-01 Trust test=-2.31D-01 RLast= 1.70D-01 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 0 1 1 1 1 1 0 Eigenvalues --- -0.02954 0.00000 0.01527 0.02095 0.02651 Eigenvalues --- 0.02673 0.02682 0.07499 0.15048 0.15503 Eigenvalues --- 0.16000 0.16000 0.16001 0.19400 0.20228 Eigenvalues --- 0.22001 0.36852 0.37222 0.37230 0.37230 Eigenvalues --- 0.37237 0.38646 0.53930 0.76300 Eigenvalue 2 is 1.18D-08 Eigenvector: D5 D7 D6 D8 D10 1 -0.55898 -0.49252 -0.48714 -0.42068 -0.10266 D3 D2 D11 R1 R6 1 -0.07577 0.05657 0.04280 0.03813 0.03808 Use linear search instead of GDIIS. RFO step: Lambda=-2.95374753D-02 EMin=-2.95374664D-02 I= 1 Eig= -2.95D-02 Dot1= 4.62D-06 I= 1 Stepn= 3.15D-01 RXN= 3.15D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.62D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.15D-01 in eigenvector direction(s). Step.Grad= -7.71D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05647297 RMS(Int)= 0.00310446 Iteration 2 RMS(Cart)= 0.00324681 RMS(Int)= 0.00098334 Iteration 3 RMS(Cart)= 0.00000645 RMS(Int)= 0.00098332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06848 0.00001 0.00000 0.07613 0.07613 2.14461 R2 2.52337 -0.00002 0.00000 0.00910 0.00910 2.53247 R3 2.77476 -0.00004 0.00000 0.01945 0.01945 2.79421 R4 2.04154 0.00001 0.00000 0.01103 0.01103 2.05257 R5 2.04227 0.00000 0.00000 -0.01563 -0.01563 2.02664 R6 2.06848 0.00001 0.00000 0.07606 0.07606 2.14454 R7 2.52337 -0.00002 0.00000 0.00894 0.00894 2.53232 R8 2.04227 0.00000 0.00000 -0.01403 -0.01403 2.02825 R9 2.04154 0.00001 0.00000 0.00911 0.00911 2.05064 A1 2.10090 0.00004 0.00000 0.00845 0.00717 2.10807 A2 1.99538 -0.00001 0.00000 0.00675 0.00548 2.00085 A3 2.18691 -0.00003 0.00000 -0.01520 -0.01647 2.17044 A4 2.14747 0.00000 0.00000 -0.01960 -0.02125 2.12623 A5 2.16103 -0.00001 0.00000 -0.04205 -0.04370 2.11733 A6 1.97468 0.00000 0.00000 0.06167 0.06001 2.03470 A7 1.99538 -0.00001 0.00000 0.00676 0.00529 2.00066 A8 2.18690 -0.00003 0.00000 -0.01582 -0.01730 2.16960 A9 2.10091 0.00004 0.00000 0.00905 0.00756 2.10846 A10 2.16103 -0.00001 0.00000 -0.04087 -0.04288 2.11815 A11 2.14748 0.00000 0.00000 -0.02222 -0.02423 2.12325 A12 1.97468 0.00000 0.00000 0.06309 0.06106 2.03574 D1 0.00010 0.00000 0.00000 -0.01082 -0.01073 -0.01063 D2 3.14159 0.00000 0.00000 0.09962 0.09957 -3.04203 D3 -3.14145 -0.00001 0.00000 -0.10981 -0.10976 3.03197 D4 0.00003 0.00000 0.00000 0.00063 0.00053 0.00057 D5 0.00157 0.00000 0.00000 -0.06633 -0.06617 -0.06460 D6 -3.13989 0.00000 0.00000 0.03464 0.03462 -3.10527 D7 -3.14006 0.00000 0.00000 0.02740 0.02742 -3.11265 D8 0.00167 0.00000 0.00000 0.12837 0.12821 0.12987 D9 -0.00007 0.00000 0.00000 -0.01780 -0.01792 -0.01800 D10 3.14158 0.00000 0.00000 -0.13997 -0.13990 3.00168 D11 -3.14152 0.00000 0.00000 0.08884 0.08877 -3.05276 D12 0.00013 0.00000 0.00000 -0.03333 -0.03321 -0.03308 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.163533 0.001800 NO RMS Displacement 0.056531 0.001200 NO Predicted change in Energy=-1.468885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973486 0.769046 -0.061690 2 1 0 -2.212534 1.179221 0.969113 3 6 0 -2.397056 1.399385 -1.165862 4 1 0 -2.986387 2.310352 -1.114888 5 1 0 -2.254886 0.973715 -2.139898 6 6 0 -1.285013 -0.539522 -0.060041 7 1 0 -1.024579 -0.935613 0.971051 8 6 0 -0.877661 -1.180083 -1.164334 9 1 0 -1.048893 -0.771885 -2.142102 10 1 0 -0.264866 -2.074046 -1.110764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.134876 0.000000 3 C 1.340124 2.154214 0.000000 4 H 2.123869 2.494267 1.086173 0.000000 5 H 2.107136 3.116084 1.072452 1.836393 0.000000 6 C 1.478630 2.207608 2.493759 3.482694 2.748880 7 H 2.207451 2.425647 3.449971 4.328524 3.851907 8 C 2.493142 3.449609 2.993696 4.078273 2.736296 9 H 2.749083 3.852342 2.735873 3.782756 2.121684 10 H 3.478952 4.324702 4.076026 5.160392 3.782611 6 7 8 9 10 6 C 0.000000 7 H 1.134842 0.000000 8 C 1.340044 2.154349 0.000000 9 H 2.108251 3.117550 1.073302 0.000000 10 H 2.121198 2.491415 1.085153 1.836840 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737948 0.581928 0.035393 2 1 0 1.211856 1.613093 0.028077 3 6 0 1.497018 -0.522015 0.002892 4 1 0 2.581083 -0.470606 -0.041058 5 1 0 1.059053 -1.497307 -0.081631 6 6 0 -0.738845 0.581640 -0.038280 7 1 0 -1.213184 1.612524 -0.026189 8 6 0 -1.496672 -0.522962 -0.002660 9 1 0 -1.057372 -1.499716 0.067646 10 1 0 -2.578132 -0.469539 0.069086 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2710258 5.9078104 4.5787722 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 70.5753980388 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000128 -0.000148 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.508383489937E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009461321 -0.004236854 0.013528330 2 1 0.007204649 -0.006048041 -0.018704185 3 6 -0.004406459 -0.004601255 0.014717264 4 1 0.004888540 -0.001013889 -0.003290428 5 1 0.000879651 0.003587156 -0.006135590 6 6 0.009365197 0.004688522 0.013317008 7 1 -0.007416668 0.005849727 -0.018645172 8 6 0.005038804 0.005663511 0.014253361 9 1 -0.000808059 -0.003794982 -0.005605758 10 1 -0.005284334 -0.000093896 -0.003434830 ------------------------------------------------------------------- Cartesian Forces: Max 0.018704185 RMS 0.008453354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020692440 RMS 0.006471118 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 12 10 ITU= 0 -1 1 -1 1 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 -0.96887. Iteration 1 RMS(Cart)= 0.04675035 RMS(Int)= 0.00197996 Iteration 2 RMS(Cart)= 0.00280629 RMS(Int)= 0.00002966 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00002957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14461 -0.02069 -0.07711 0.00000 -0.07711 2.06750 R2 2.53247 -0.00574 -0.00859 0.00000 -0.00859 2.52388 R3 2.79421 -0.01048 -0.01848 0.00000 -0.01848 2.77572 R4 2.05257 -0.00366 -0.01138 0.00000 -0.01138 2.04119 R5 2.02664 0.00427 0.01568 0.00000 0.01568 2.04232 R6 2.14454 -0.02068 -0.07704 0.00000 -0.07704 2.06750 R7 2.53232 -0.00546 -0.00845 0.00000 -0.00845 2.52386 R8 2.02825 0.00379 0.01411 0.00000 0.01411 2.04236 R9 2.05064 -0.00308 -0.00948 0.00000 -0.00948 2.04116 A1 2.10807 -0.00196 -0.00669 0.00000 -0.00665 2.10142 A2 2.00085 -0.00237 -0.00367 0.00000 -0.00364 1.99722 A3 2.17044 0.00459 0.01407 0.00000 0.01411 2.18454 A4 2.12623 0.00106 0.02250 0.00000 0.02255 2.14878 A5 2.11733 0.00481 0.04444 0.00000 0.04449 2.16183 A6 2.03470 -0.00529 -0.06217 0.00000 -0.06212 1.97258 A7 2.00066 -0.00238 -0.00350 0.00000 -0.00345 1.99721 A8 2.16960 0.00477 0.01491 0.00000 0.01495 2.18456 A9 2.10846 -0.00208 -0.00710 0.00000 -0.00705 2.10141 A10 2.11815 0.00461 0.04368 0.00000 0.04374 2.16189 A11 2.12325 0.00154 0.02543 0.00000 0.02550 2.14874 A12 2.03574 -0.00544 -0.06326 0.00000 -0.06320 1.97254 D1 -0.01063 0.00172 0.01210 0.00000 0.01210 0.00148 D2 -3.04203 -0.00439 -0.09465 0.00000 -0.09465 -3.13669 D3 3.03197 0.00501 0.10731 0.00000 0.10731 3.13929 D4 0.00057 -0.00109 0.00055 0.00000 0.00056 0.00112 D5 -0.06460 0.00344 0.14588 0.00000 0.14588 0.08127 D6 -3.10527 0.00012 0.04843 0.00000 0.04843 -3.05684 D7 -3.11265 0.00033 0.05591 0.00000 0.05591 -3.05674 D8 0.12987 -0.00298 -0.04154 0.00000 -0.04153 0.08834 D9 -0.01800 -0.00091 0.02003 0.00000 0.02004 0.00204 D10 3.00168 0.00582 0.13818 0.00000 0.13819 3.13987 D11 -3.05276 -0.00444 -0.08312 0.00000 -0.08312 -3.13588 D12 -0.03308 0.00229 0.03503 0.00000 0.03503 0.00195 Item Value Threshold Converged? Maximum Force 0.020692 0.000450 NO RMS Force 0.006471 0.000300 NO Maximum Displacement 0.091668 0.001800 NO RMS Displacement 0.046173 0.001200 NO Predicted change in Energy=-1.862881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995984 0.751773 -0.053165 2 1 0 -2.179468 1.169309 0.941317 3 6 0 -2.434702 1.385626 -1.143818 4 1 0 -2.977684 2.318607 -1.105826 5 1 0 -2.288848 1.022223 -2.151136 6 6 0 -1.257092 -0.517697 -0.052226 7 1 0 -1.055246 -0.923067 0.943733 8 6 0 -0.838592 -1.164944 -1.142949 9 1 0 -1.002387 -0.813561 -2.151793 10 1 0 -0.295358 -2.097702 -1.103553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094074 0.000000 3 C 1.335577 2.111807 0.000000 4 H 2.127628 2.479684 1.080151 0.000000 5 H 2.135508 3.097881 1.080752 1.802160 0.000000 6 C 1.468849 2.164231 2.490176 3.480680 2.800231 7 H 2.164229 2.375273 3.404531 4.290095 3.857997 8 C 2.490179 3.404534 3.008816 4.088058 2.811295 9 H 2.800312 3.858060 2.811399 3.847898 2.241670 10 H 3.480654 4.290073 4.088030 5.167075 3.847773 6 7 8 9 10 6 C 0.000000 7 H 1.094076 0.000000 8 C 1.335570 2.111796 0.000000 9 H 2.135554 3.097913 1.080771 0.000000 10 H 2.127589 2.479632 1.080135 1.802141 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734223 0.580014 0.017376 2 1 0 1.185665 1.575293 0.068534 3 6 0 1.504355 -0.510746 -0.012730 4 1 0 2.583521 -0.472066 0.012383 5 1 0 1.118738 -1.518876 -0.067485 6 6 0 -0.734216 0.580013 -0.017310 7 1 0 -1.185655 1.575297 -0.068436 8 6 0 -1.504354 -0.510737 0.012648 9 1 0 -1.118828 -1.518884 0.068089 10 1 0 -2.583491 -0.472031 -0.012988 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6671861 5.8702218 4.5741836 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 70.7037710778 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000008 -0.000003 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000253 0.000151 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469030633184E-01 A.U. after 7 cycles NFock= 6 Conv=0.58D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030984 -0.000145949 -0.000595394 2 1 0.000119701 0.000022529 0.000185131 3 6 -0.000084250 -0.000196183 0.000204089 4 1 0.000000932 0.000101085 0.000153332 5 1 0.000098882 -0.000083009 0.000053400 6 6 -0.000042329 0.000148528 -0.000592241 7 1 -0.000128886 -0.000027048 0.000187142 8 6 0.000111974 0.000212327 0.000185743 9 1 -0.000119657 0.000072347 0.000065178 10 1 0.000012648 -0.000104626 0.000153621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595394 RMS 0.000195273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425123 RMS 0.000172806 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 12 10 13 ITU= 0 0 -1 1 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00094 0.00005 0.01556 0.02053 0.02667 Eigenvalues --- 0.02682 0.02775 0.06576 0.13713 0.15456 Eigenvalues --- 0.16000 0.16000 0.16004 0.16348 0.19265 Eigenvalues --- 0.22000 0.28887 0.37025 0.37227 0.37230 Eigenvalues --- 0.37230 0.37263 0.53930 0.76684 RFO step: Lambda=-9.69917958D-04 EMin=-9.43921392D-04 I= 1 Eig= -9.44D-04 Dot1= 4.99D-05 I= 1 Stepn= 3.15D-01 RXN= 3.15D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.99D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.15D-01 in eigenvector direction(s). Step.Grad= 1.14D-06. Quartic linear search produced a step of -0.00098. Iteration 1 RMS(Cart)= 0.08244288 RMS(Int)= 0.00301147 Iteration 2 RMS(Cart)= 0.00438114 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06750 0.00016 0.00000 0.00580 0.00580 2.07330 R2 2.52388 -0.00043 0.00000 -0.00622 -0.00622 2.51765 R3 2.77572 -0.00034 0.00000 0.01421 0.01421 2.78993 R4 2.04119 0.00009 0.00000 0.00163 0.00163 2.04282 R5 2.04232 -0.00001 0.00000 0.00042 0.00042 2.04274 R6 2.06750 0.00016 0.00000 0.00583 0.00582 2.07333 R7 2.52386 -0.00042 0.00000 -0.00614 -0.00614 2.51772 R8 2.04236 -0.00002 0.00000 0.00047 0.00047 2.04283 R9 2.04116 0.00010 0.00000 0.00159 0.00158 2.04274 A1 2.10142 -0.00002 0.00000 0.00010 0.00009 2.10151 A2 1.99722 -0.00026 0.00000 0.00089 0.00088 1.99810 A3 2.18454 0.00028 0.00000 -0.00097 -0.00097 2.18357 A4 2.14878 -0.00012 0.00000 0.00482 0.00481 2.15359 A5 2.16183 -0.00008 0.00000 0.00250 0.00250 2.16432 A6 1.97258 0.00019 0.00000 -0.00730 -0.00731 1.96527 A7 1.99721 -0.00026 0.00000 0.00072 0.00072 1.99793 A8 2.18456 0.00028 0.00000 -0.00086 -0.00086 2.18369 A9 2.10141 -0.00002 0.00000 0.00015 0.00014 2.10156 A10 2.16189 -0.00009 0.00000 0.00215 0.00214 2.16403 A11 2.14874 -0.00011 0.00000 0.00520 0.00520 2.15394 A12 1.97254 0.00020 0.00000 -0.00733 -0.00734 1.96521 D1 0.00148 0.00003 0.00000 0.00193 0.00193 0.00340 D2 -3.13669 -0.00004 0.00000 -0.00479 -0.00480 -3.14148 D3 3.13929 0.00005 0.00000 0.00776 0.00776 -3.13614 D4 0.00112 -0.00003 0.00000 0.00104 0.00104 0.00216 D5 0.08127 0.00010 0.00000 0.16003 0.16003 0.24131 D6 -3.05684 0.00008 0.00000 0.15973 0.15973 -2.89710 D7 -3.05674 0.00008 0.00000 0.15450 0.15451 -2.90223 D8 0.08834 0.00006 0.00000 0.15421 0.15420 0.24254 D9 0.00204 -0.00005 0.00000 -0.00413 -0.00413 -0.00209 D10 3.13987 0.00004 0.00000 0.00293 0.00293 -3.14039 D11 -3.13588 -0.00006 0.00000 -0.00444 -0.00444 -3.14032 D12 0.00195 0.00002 0.00000 0.00261 0.00261 0.00456 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.211222 0.001800 NO RMS Displacement 0.082492 0.001200 NO Predicted change in Energy=-9.688103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977538 0.766370 -0.057629 2 1 0 -2.076808 1.230334 0.931616 3 6 0 -2.465720 1.372665 -1.138863 4 1 0 -2.969822 2.328458 -1.108386 5 1 0 -2.400621 0.969039 -2.139538 6 6 0 -1.277805 -0.533643 -0.056264 7 1 0 -1.157801 -0.984179 0.936898 8 6 0 -0.807397 -1.151953 -1.138615 9 1 0 -0.892445 -0.760959 -2.142853 10 1 0 -0.299403 -2.105562 -1.105780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097143 0.000000 3 C 1.332284 2.111490 0.000000 4 H 2.128106 2.482933 1.081013 0.000000 5 H 2.134108 3.099211 1.080973 1.798689 0.000000 6 C 1.476367 2.173920 2.493425 3.487335 2.803354 7 H 2.173815 2.397638 3.402079 4.294202 3.850210 8 C 2.493536 3.401845 3.020552 4.097592 2.835281 9 H 2.803269 3.849717 2.834703 3.863951 2.295104 10 H 3.487513 4.293990 4.097814 5.176067 3.864834 6 7 8 9 10 6 C 0.000000 7 H 1.097157 0.000000 8 C 1.332319 2.111560 0.000000 9 H 2.134017 3.099210 1.081020 0.000000 10 H 2.128305 2.483320 1.080974 1.798659 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736718 0.575691 0.046098 2 1 0 1.182680 1.566742 0.196624 3 6 0 1.509823 -0.506207 -0.036294 4 1 0 2.587619 -0.474536 0.040779 5 1 0 1.133147 -1.508632 -0.183808 6 6 0 -0.736696 0.575553 -0.047233 7 1 0 -1.182912 1.567059 -0.194070 8 6 0 -1.509848 -0.506239 0.036649 9 1 0 -1.132649 -1.508864 0.181797 10 1 0 -2.587869 -0.474555 -0.036638 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7875813 5.8174984 4.5643873 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 70.6505495203 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000090 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.468993504206E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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 0.003941587 -0.004545448 0.003436583 2 1 0.000354798 -0.001298984 -0.001087090 3 6 -0.000978955 0.001530871 -0.003099982 4 1 -0.000061798 -0.000291034 0.000590335 5 1 -0.000011129 -0.000514451 0.000118903 6 6 -0.003628822 0.004658363 0.003541271 7 1 -0.000480891 0.001209111 -0.001120489 8 6 0.000817369 -0.001523676 -0.003103166 9 1 0.000023183 0.000504919 0.000120120 10 1 0.000024657 0.000270329 0.000603515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004658363 RMS 0.002068133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006045279 RMS 0.001347032 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 12 10 13 14 ITU= 0 0 0 -1 1 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01536 0.01947 0.02622 0.02677 Eigenvalues --- 0.02683 0.05017 0.09806 0.15898 0.15999 Eigenvalues --- 0.16000 0.16010 0.16160 0.18256 0.22001 Eigenvalues --- 0.27057 0.37047 0.37228 0.37230 0.37230 Eigenvalues --- 0.37279 0.53927 0.63143 0.88185 RFO step: Lambda=-1.85357457D-04 EMin= 6.37442898D-09 Quartic linear search produced a step of -0.44961. Iteration 1 RMS(Cart)= 0.10755824 RMS(Int)= 0.06404139 Iteration 2 RMS(Cart)= 0.09917720 RMS(Int)= 0.00412832 Iteration 3 RMS(Cart)= 0.00591846 RMS(Int)= 0.00000598 Iteration 4 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000068 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07330 -0.00156 -0.00261 -0.00197 -0.00458 2.06872 R2 2.51765 0.00266 0.00280 -0.00698 -0.00418 2.51347 R3 2.78993 -0.00605 -0.00639 0.01513 0.00874 2.79867 R4 2.04282 -0.00021 -0.00073 0.00060 -0.00013 2.04269 R5 2.04274 0.00008 -0.00019 0.00159 0.00140 2.04414 R6 2.07333 -0.00156 -0.00262 -0.00195 -0.00457 2.06876 R7 2.51772 0.00259 0.00276 -0.00689 -0.00413 2.51359 R8 2.04283 0.00007 -0.00021 0.00139 0.00118 2.04401 R9 2.04274 -0.00021 -0.00071 0.00082 0.00010 2.04285 A1 2.10151 0.00082 -0.00004 0.00221 0.00217 2.10368 A2 1.99810 -0.00069 -0.00040 -0.00052 -0.00092 1.99718 A3 2.18357 -0.00013 0.00044 -0.00169 -0.00125 2.18232 A4 2.15359 -0.00046 -0.00216 0.00229 0.00013 2.15372 A5 2.16432 -0.00023 -0.00112 0.00289 0.00176 2.16609 A6 1.96527 0.00069 0.00329 -0.00520 -0.00191 1.96336 A7 1.99793 -0.00065 -0.00032 -0.00073 -0.00105 1.99688 A8 2.18369 -0.00017 0.00039 -0.00148 -0.00109 2.18260 A9 2.10156 0.00082 -0.00007 0.00221 0.00214 2.10370 A10 2.16403 -0.00019 -0.00096 0.00232 0.00136 2.16539 A11 2.15394 -0.00051 -0.00234 0.00292 0.00058 2.15452 A12 1.96521 0.00070 0.00330 -0.00526 -0.00196 1.96324 D1 0.00340 -0.00006 -0.00087 0.00605 0.00519 0.00859 D2 -3.14148 0.00039 0.00216 -0.00132 0.00083 -3.14065 D3 -3.13614 -0.00039 -0.00349 0.01010 0.00661 -3.12953 D4 0.00216 0.00006 -0.00047 0.00272 0.00225 0.00441 D5 0.24131 -0.00006 -0.07195 0.45489 0.38293 0.62424 D6 -2.89710 0.00011 -0.07182 0.45502 0.38320 -2.51390 D7 -2.90223 0.00025 -0.06947 0.45106 0.38159 -2.52064 D8 0.24254 0.00043 -0.06933 0.45119 0.38186 0.62441 D9 -0.00209 0.00014 0.00186 0.00543 0.00728 0.00519 D10 -3.14039 -0.00028 -0.00132 0.01383 0.01252 -3.12787 D11 -3.14032 0.00032 0.00200 0.00557 0.00757 -3.13275 D12 0.00456 -0.00009 -0.00117 0.01398 0.01281 0.01737 Item Value Threshold Converged? Maximum Force 0.006045 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.551527 0.001800 NO RMS Displacement 0.205274 0.001200 NO Predicted change in Energy=-1.699120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.925273 0.794476 -0.084195 2 1 0 -1.815964 1.338592 0.859414 3 6 0 -2.546969 1.353685 -1.118542 4 1 0 -2.962512 2.351277 -1.094581 5 1 0 -2.688142 0.869470 -2.075470 6 6 0 -1.330473 -0.561823 -0.081616 7 1 0 -1.418196 -1.092539 0.871850 8 6 0 -0.726054 -1.132927 -1.119775 9 1 0 -0.600590 -0.658832 -2.083852 10 1 0 -0.311189 -2.130811 -1.092648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094718 0.000000 3 C 1.330073 2.108768 0.000000 4 H 2.126117 2.481571 1.080943 0.000000 5 H 2.133722 3.097469 1.081714 1.798103 0.000000 6 C 1.480993 2.175504 2.494845 3.489383 2.804874 7 H 2.175310 2.463488 3.349597 4.255776 3.761507 8 C 2.495082 3.348656 3.082041 4.140296 2.961880 9 H 2.804554 3.758943 2.961494 3.951973 2.587209 10 H 3.489921 4.255779 4.140181 5.207555 3.951902 6 7 8 9 10 6 C 0.000000 7 H 1.094739 0.000000 8 C 1.330134 2.108853 0.000000 9 H 2.133328 3.097217 1.081643 0.000000 10 H 2.126699 2.482483 1.081029 1.798044 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730849 0.551910 0.119033 2 1 0 1.127685 1.499682 0.496732 3 6 0 1.538512 -0.484553 -0.087166 4 1 0 2.601584 -0.458323 0.106817 5 1 0 1.209272 -1.445568 -0.458858 6 6 0 -0.730720 0.551668 -0.120045 7 1 0 -1.128407 1.501134 -0.492620 8 6 0 -1.538584 -0.484481 0.087339 9 1 0 -1.208937 -1.444560 0.460879 10 1 0 -2.601542 -0.459632 -0.107918 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4453985 5.5997386 4.5576197 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 70.5378620458 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000011 0.002086 -0.000002 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.467251843301E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 0.006479282 -0.006778716 0.003229717 2 1 0.000328373 -0.001326975 0.000416218 3 6 -0.001405303 0.001154654 -0.005042727 4 1 -0.000403857 -0.000261946 0.000739930 5 1 0.000180395 -0.000744697 0.000601654 6 6 -0.005933639 0.006899370 0.003493288 7 1 -0.000589708 0.001189602 0.000300539 8 6 0.001142435 -0.001203049 -0.005045690 9 1 -0.000256108 0.000700600 0.000493745 10 1 0.000458131 0.000371157 0.000813326 ------------------------------------------------------------------- Cartesian Forces: Max 0.006899370 RMS 0.002931195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009367534 RMS 0.002087228 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.74D-04 DEPred=-1.70D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-01 DXNew= 2.1213D-01 2.2957D+00 Trust test= 1.03D+00 RLast= 7.65D-01 DXMaxT set to 2.12D-01 ITU= 1 0 0 0 -1 1 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00291 0.01578 0.01962 0.02682 Eigenvalues --- 0.02689 0.03227 0.05131 0.13631 0.15963 Eigenvalues --- 0.16000 0.16000 0.16039 0.16659 0.19936 Eigenvalues --- 0.22001 0.37066 0.37228 0.37230 0.37230 Eigenvalues --- 0.37246 0.47703 0.53936 0.78230 RFO step: Lambda=-5.07909846D-03 EMin= 8.71651015D-07 Quartic linear search produced a step of -0.02276. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.06074863 RMS(Int)= 0.00198048 Iteration 2 RMS(Cart)= 0.00201071 RMS(Int)= 0.00010963 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00010962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06872 -0.00027 0.00010 -0.06627 -0.06616 2.00256 R2 2.51347 0.00370 0.00010 0.03772 0.03782 2.55129 R3 2.79867 -0.00937 -0.00020 -0.10993 -0.11013 2.68854 R4 2.04269 -0.00007 0.00000 -0.01265 -0.01265 2.03004 R5 2.04414 -0.00022 -0.00003 0.00156 0.00153 2.04567 R6 2.06876 -0.00027 0.00010 -0.06646 -0.06636 2.00240 R7 2.51359 0.00359 0.00009 0.03730 0.03739 2.55098 R8 2.04401 -0.00016 -0.00003 -0.00014 -0.00016 2.04385 R9 2.04285 -0.00015 0.00000 -0.01105 -0.01105 2.03180 A1 2.10368 0.00253 -0.00005 0.00523 0.00496 2.10864 A2 1.99718 -0.00028 0.00002 -0.02889 -0.02907 1.96811 A3 2.18232 -0.00225 0.00003 0.02377 0.02358 2.20590 A4 2.15372 -0.00014 0.00000 -0.05394 -0.05405 2.09966 A5 2.16609 -0.00084 -0.00004 -0.02093 -0.02108 2.14501 A6 1.96336 0.00098 0.00004 0.07503 0.07496 2.03832 A7 1.99688 -0.00023 0.00002 -0.02790 -0.02789 1.96899 A8 2.18260 -0.00229 0.00002 0.02320 0.02322 2.20582 A9 2.10370 0.00253 -0.00005 0.00469 0.00463 2.10833 A10 2.16539 -0.00076 -0.00003 -0.01979 -0.01990 2.14549 A11 2.15452 -0.00024 -0.00001 -0.05540 -0.05550 2.09902 A12 1.96324 0.00100 0.00004 0.07535 0.07531 2.03855 D1 0.00859 -0.00030 -0.00012 0.00836 0.00839 0.01699 D2 -3.14065 0.00055 -0.00002 0.03739 0.03752 -3.10313 D3 -3.12953 -0.00087 -0.00015 -0.03264 -0.03294 3.12071 D4 0.00441 -0.00002 -0.00005 -0.00362 -0.00382 0.00059 D5 0.62424 -0.00037 -0.00871 0.00120 -0.00733 0.61691 D6 -2.51390 -0.00003 -0.00872 0.00736 -0.00122 -2.51513 D7 -2.52064 0.00017 -0.00868 0.04004 0.03122 -2.48942 D8 0.62441 0.00051 -0.00869 0.04620 0.03732 0.66173 D9 0.00519 -0.00003 -0.00017 0.04739 0.04720 0.05239 D10 -3.12787 -0.00086 -0.00028 0.02189 0.02159 -3.10628 D11 -3.13275 0.00034 -0.00017 0.05395 0.05380 -3.07895 D12 0.01737 -0.00048 -0.00029 0.02846 0.02819 0.04557 Item Value Threshold Converged? Maximum Force 0.009368 0.000450 NO RMS Force 0.002087 0.000300 NO Maximum Displacement 0.141036 0.001800 NO RMS Displacement 0.060600 0.001200 NO Predicted change in Energy=-1.447921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903136 0.773776 -0.105503 2 1 0 -1.790088 1.273345 0.822198 3 6 0 -2.561678 1.357271 -1.129507 4 1 0 -2.967194 2.345990 -1.019948 5 1 0 -2.726994 0.864622 -2.079150 6 6 0 -1.337749 -0.531763 -0.100210 7 1 0 -1.442784 -1.021216 0.833710 8 6 0 -0.711896 -1.137551 -1.131527 9 1 0 -0.535642 -0.649776 -2.080618 10 1 0 -0.348202 -2.144128 -1.028860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.059707 0.000000 3 C 1.350085 2.100368 0.000000 4 H 2.107198 2.435086 1.074250 0.000000 5 H 2.140625 3.076145 1.082522 1.836860 0.000000 6 C 1.422716 2.076984 2.475056 3.432560 2.792149 7 H 2.077508 2.320725 3.280753 4.134966 3.700045 8 C 2.474863 3.285112 3.105774 4.151370 2.994546 9 H 2.792422 3.701131 3.006272 4.001510 2.663724 10 H 3.432866 4.145428 4.143597 5.198111 3.976725 6 7 8 9 10 6 C 0.000000 7 H 1.059625 0.000000 8 C 1.349921 2.099973 0.000000 9 H 2.139934 3.074766 1.081556 0.000000 10 H 2.107443 2.434791 1.075180 1.836959 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701045 0.540985 0.127067 2 1 0 1.056465 1.473734 0.482924 3 6 0 1.549979 -0.486912 -0.086162 4 1 0 2.598651 -0.375148 0.118309 5 1 0 1.229106 -1.442211 -0.481506 6 6 0 -0.700026 0.543730 -0.120145 7 1 0 -1.049983 1.472578 -0.491057 8 6 0 -1.551146 -0.484052 0.083681 9 1 0 -1.241827 -1.427180 0.513327 10 1 0 -2.591526 -0.384275 -0.168641 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8980652 5.6198777 4.5988613 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 70.8229717612 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000378 0.002862 0.000472 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.510932883371E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021419436 0.031558285 -0.026845504 2 1 0.001002411 0.013771701 0.016671218 3 6 0.009642262 -0.010904380 0.013478068 4 1 -0.002587615 0.002404089 -0.003998035 5 1 0.000027624 0.002842265 0.001197653 6 6 0.020493431 -0.031999667 -0.028081063 7 1 -0.001057034 -0.013435724 0.016873919 8 6 -0.008749840 0.010375862 0.013869839 9 1 -0.000609821 -0.002881194 0.000583750 10 1 0.003258017 -0.001731238 -0.003749844 ------------------------------------------------------------------- Cartesian Forces: Max 0.031999667 RMS 0.014361582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041701856 RMS 0.010002270 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 DE= 4.37D-03 DEPred=-1.45D-03 R=-3.02D+00 Trust test=-3.02D+00 RLast= 2.37D-01 DXMaxT set to 1.06D-01 ITU= -1 1 0 0 0 -1 1 -1 1 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 -0.86393. Iteration 1 RMS(Cart)= 0.05213598 RMS(Int)= 0.00145684 Iteration 2 RMS(Cart)= 0.00150421 RMS(Int)= 0.00001291 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00256 0.02119 0.05716 0.00000 0.05716 2.05972 R2 2.55129 -0.01400 -0.03267 0.00000 -0.03267 2.51862 R3 2.68854 0.04170 0.09514 0.00000 0.09514 2.78369 R4 2.03004 0.00278 0.01093 0.00000 0.01093 2.04097 R5 2.04567 -0.00235 -0.00132 0.00000 -0.00132 2.04435 R6 2.00240 0.02118 0.05733 0.00000 0.05733 2.05973 R7 2.55098 -0.01359 -0.03230 0.00000 -0.03230 2.51868 R8 2.04385 -0.00191 0.00014 0.00000 0.00014 2.04399 R9 2.03180 0.00236 0.00955 0.00000 0.00955 2.04134 A1 2.10864 -0.00133 -0.00429 0.00000 -0.00426 2.10438 A2 1.96811 0.00726 0.02512 0.00000 0.02514 1.99325 A3 2.20590 -0.00592 -0.02037 0.00000 -0.02035 2.18555 A4 2.09966 0.00488 0.04670 0.00000 0.04671 2.14637 A5 2.14501 -0.00051 0.01821 0.00000 0.01822 2.16323 A6 2.03832 -0.00436 -0.06476 0.00000 -0.06475 1.97357 A7 1.96899 0.00684 0.02409 0.00000 0.02409 1.99308 A8 2.20582 -0.00553 -0.02006 0.00000 -0.02006 2.18576 A9 2.10833 -0.00130 -0.00400 0.00000 -0.00400 2.10433 A10 2.14549 -0.00050 0.01719 0.00000 0.01720 2.16270 A11 2.09902 0.00491 0.04795 0.00000 0.04796 2.14698 A12 2.03855 -0.00441 -0.06506 0.00000 -0.06505 1.97350 D1 0.01699 -0.00031 -0.00725 0.00000 -0.00727 0.00972 D2 -3.10313 -0.00099 -0.03241 0.00000 -0.03243 -3.13556 D3 3.12071 0.00044 0.02846 0.00000 0.02848 -3.13399 D4 0.00059 -0.00024 0.00330 0.00000 0.00332 0.00391 D5 0.61691 0.00014 0.00633 0.00000 0.00631 0.62322 D6 -2.51513 0.00019 0.00106 0.00000 0.00104 -2.51408 D7 -2.48942 -0.00042 -0.02697 0.00000 -0.02695 -2.51637 D8 0.66173 -0.00037 -0.03225 0.00000 -0.03222 0.62951 D9 0.05239 -0.00116 -0.04078 0.00000 -0.04077 0.01162 D10 -3.10628 -0.00088 -0.01865 0.00000 -0.01865 -3.12493 D11 -3.07895 -0.00115 -0.04648 0.00000 -0.04649 -3.12543 D12 0.04557 -0.00086 -0.02436 0.00000 -0.02436 0.02121 Item Value Threshold Converged? Maximum Force 0.041702 0.000450 NO RMS Force 0.010002 0.000300 NO Maximum Displacement 0.121809 0.001800 NO RMS Displacement 0.052340 0.001200 NO Predicted change in Energy=-2.604561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922207 0.791668 -0.087079 2 1 0 -1.812344 1.329657 0.854461 3 6 0 -2.548959 1.354165 -1.120096 4 1 0 -2.963390 2.350882 -1.084406 5 1 0 -2.693478 0.868812 -2.076072 6 6 0 -1.331476 -0.557756 -0.084120 7 1 0 -1.421665 -1.082799 0.866780 8 6 0 -0.724113 -1.133553 -1.121421 9 1 0 -0.591772 -0.657502 -2.083599 10 1 0 -0.315957 -2.133003 -1.083864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089954 0.000000 3 C 1.332796 2.107623 0.000000 4 H 2.123646 2.475280 1.080032 0.000000 5 H 2.134690 3.094640 1.081824 1.803548 0.000000 6 C 1.473064 2.162059 2.492179 3.481938 2.803216 7 H 2.161947 2.443917 3.340249 4.239600 3.753221 8 C 2.492342 3.340024 3.085256 4.142103 2.966348 9 H 2.802899 3.751106 2.967444 3.958956 2.597472 10 H 3.482430 4.241025 4.141009 5.207122 3.955753 6 7 8 9 10 6 C 0.000000 7 H 1.089961 0.000000 8 C 1.332826 2.107628 0.000000 9 H 2.134251 3.094242 1.081631 0.000000 10 H 2.124187 2.475991 1.080233 1.803510 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726782 0.550454 0.120176 2 1 0 1.117879 1.496292 0.494921 3 6 0 1.540068 -0.484902 -0.087060 4 1 0 2.601596 -0.446943 0.108356 5 1 0 1.211991 -1.445175 -0.462009 6 6 0 -0.726551 0.550617 -0.120115 7 1 0 -1.117645 1.497364 -0.492580 8 6 0 -1.540281 -0.484478 0.086884 9 1 0 -1.213237 -1.442410 0.468111 10 1 0 -2.600686 -0.449271 -0.116105 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5048636 5.6025550 4.5631868 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 70.5746609548 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000384 0.000059 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000322 -0.002478 -0.000413 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.466203766708E-01 A.U. after 8 cycles NFock= 7 Conv=0.55D-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 0.002955941 -0.002278052 -0.000892728 2 1 0.000417775 0.000652354 0.002477351 3 6 0.000113141 -0.000510277 -0.002319050 4 1 -0.000667912 0.000054088 0.000072226 5 1 0.000161121 -0.000250215 0.000689495 6 6 -0.002627487 0.002330913 -0.000842884 7 1 -0.000622937 -0.000725159 0.002411435 8 6 -0.000251312 0.000383508 -0.002286090 9 1 -0.000294690 0.000204153 0.000517708 10 1 0.000816361 0.000138688 0.000172536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955941 RMS 0.001347287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003331486 RMS 0.001282997 Search for a local minimum. Step number 17 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 17 ITU= 0 -1 1 0 0 0 -1 1 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01523 0.01939 0.02573 0.02683 Eigenvalues --- 0.02701 0.04894 0.09148 0.15958 0.16000 Eigenvalues --- 0.16000 0.16028 0.16268 0.19406 0.22000 Eigenvalues --- 0.33013 0.37145 0.37228 0.37230 0.37230 Eigenvalues --- 0.37364 0.47706 0.53938 0.79378 RFO step: Lambda=-1.78163596D-04 EMin= 1.45882773D-06 Quartic linear search produced a step of -0.00143. Iteration 1 RMS(Cart)= 0.10323788 RMS(Int)= 0.00464184 Iteration 2 RMS(Cart)= 0.00708089 RMS(Int)= 0.00001065 Iteration 3 RMS(Cart)= 0.00002051 RMS(Int)= 0.00000566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05972 0.00250 0.00001 0.00415 0.00416 2.06387 R2 2.51862 0.00109 -0.00001 -0.00071 -0.00072 2.51790 R3 2.78369 -0.00333 0.00002 -0.00072 -0.00070 2.78299 R4 2.04097 0.00031 0.00000 0.00042 0.00042 2.04138 R5 2.04435 -0.00052 0.00000 -0.00074 -0.00074 2.04361 R6 2.05973 0.00250 0.00001 0.00414 0.00415 2.06388 R7 2.51868 0.00105 -0.00001 -0.00068 -0.00069 2.51798 R8 2.04399 -0.00041 0.00000 -0.00063 -0.00063 2.04336 R9 2.04134 0.00019 0.00000 0.00029 0.00029 2.04163 A1 2.10438 0.00204 0.00000 0.00810 0.00809 2.11247 A2 1.99325 0.00068 0.00001 0.00156 0.00156 1.99481 A3 2.18555 -0.00272 0.00000 -0.00968 -0.00969 2.17586 A4 2.14637 0.00053 0.00001 0.00064 0.00065 2.14703 A5 2.16323 -0.00079 0.00000 -0.00472 -0.00472 2.15851 A6 1.97357 0.00026 -0.00001 0.00409 0.00407 1.97765 A7 1.99308 0.00067 0.00001 0.00137 0.00137 1.99445 A8 2.18576 -0.00271 0.00000 -0.00947 -0.00948 2.17629 A9 2.10433 0.00204 0.00000 0.00809 0.00809 2.11242 A10 2.16270 -0.00072 0.00000 -0.00460 -0.00460 2.15809 A11 2.14698 0.00045 0.00001 0.00053 0.00053 2.14751 A12 1.97350 0.00027 -0.00001 0.00409 0.00408 1.97758 D1 0.00972 -0.00030 0.00000 -0.00088 -0.00087 0.00884 D2 -3.13556 0.00035 -0.00001 0.00310 0.00310 -3.13246 D3 -3.13399 -0.00070 0.00001 -0.00952 -0.00952 3.13967 D4 0.00391 -0.00005 0.00000 -0.00554 -0.00555 -0.00164 D5 0.62322 -0.00030 0.00000 0.18943 0.18945 0.81267 D6 -2.51408 0.00001 0.00000 0.19327 0.19327 -2.32081 D7 -2.51637 0.00008 -0.00001 0.19758 0.19757 -2.31880 D8 0.62951 0.00039 -0.00001 0.20142 0.20140 0.83090 D9 0.01162 -0.00019 -0.00001 -0.00367 -0.00368 0.00793 D10 -3.12493 -0.00087 0.00000 -0.00761 -0.00762 -3.13255 D11 -3.12543 0.00014 -0.00001 0.00041 0.00040 -3.12503 D12 0.02121 -0.00054 -0.00001 -0.00353 -0.00353 0.01767 Item Value Threshold Converged? Maximum Force 0.003331 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.259480 0.001800 NO RMS Displacement 0.103867 0.001200 NO Predicted change in Energy=-1.027475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891009 0.804409 -0.107073 2 1 0 -1.677122 1.370935 0.801829 3 6 0 -2.586272 1.345899 -1.106436 4 1 0 -2.963976 2.357631 -1.080224 5 1 0 -2.829260 0.821949 -2.020729 6 6 0 -1.361514 -0.569799 -0.103183 7 1 0 -1.558930 -1.124423 0.816725 8 6 0 -0.686327 -1.125230 -1.108701 9 1 0 -0.454461 -0.610849 -2.031121 10 1 0 -0.316490 -2.139952 -1.080502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092155 0.000000 3 C 1.332415 2.113920 0.000000 4 H 2.123860 2.484287 1.080254 0.000000 5 H 2.131362 3.097683 1.081433 1.805829 0.000000 6 C 1.472694 2.164510 2.485247 3.477404 2.787153 7 H 2.164271 2.498200 3.294916 4.206812 3.667867 8 C 2.485564 3.295853 3.117095 4.161589 3.035698 9 H 2.787219 3.667148 3.037849 4.001718 2.773570 10 H 3.477921 4.209610 4.159777 5.218949 3.996360 6 7 8 9 10 6 C 0.000000 7 H 1.092159 0.000000 8 C 1.332460 2.113931 0.000000 9 H 2.131051 3.097392 1.081299 0.000000 10 H 2.124290 2.484840 1.080386 1.805787 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719017 0.532916 0.160098 2 1 0 1.072695 1.447439 0.641099 3 6 0 1.554603 -0.469801 -0.107643 4 1 0 2.606320 -0.440916 0.137317 5 1 0 1.252490 -1.389732 -0.589258 6 6 0 -0.718609 0.533336 -0.159369 7 1 0 -1.071151 1.447734 -0.641448 8 6 0 -1.555067 -0.468979 0.107380 9 1 0 -1.255108 -1.385804 0.595912 10 1 0 -2.604910 -0.443552 -0.146422 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9147268 5.4898279 4.5862992 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 70.5399790681 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000079 0.002246 0.000070 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.465223773614E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-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 0.001753592 -0.001274287 0.000024689 2 1 0.000473343 0.000134737 0.001219705 3 6 0.000071012 -0.000304103 -0.001365567 4 1 -0.000489208 -0.000076872 -0.000076583 5 1 0.000157282 -0.000044519 0.000277532 6 6 -0.001612730 0.001241641 -0.000121923 7 1 -0.000577846 -0.000161928 0.001180650 8 6 -0.000165153 0.000246584 -0.001321112 9 1 -0.000269331 0.000010202 0.000139420 10 1 0.000659039 0.000228544 0.000043189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753592 RMS 0.000754364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002167459 RMS 0.000821862 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 15 17 18 DE= -9.80D-05 DEPred=-1.03D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 1.7838D-01 1.1753D+00 Trust test= 9.54D-01 RLast= 3.92D-01 DXMaxT set to 1.78D-01 ITU= 1 0 -1 1 0 0 0 -1 1 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.01262 0.01549 0.01957 0.02656 Eigenvalues --- 0.02684 0.04001 0.07353 0.12991 0.15990 Eigenvalues --- 0.16000 0.16000 0.16128 0.16586 0.21999 Eigenvalues --- 0.23236 0.35658 0.37229 0.37230 0.37230 Eigenvalues --- 0.37284 0.38190 0.53932 0.77866 RFO step: Lambda=-9.92572004D-04 EMin= 1.29604469D-05 Quartic linear search produced a step of 0.10178. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.15839726 RMS(Int)= 0.04265262 Iteration 2 RMS(Cart)= 0.06592503 RMS(Int)= 0.00176505 Iteration 3 RMS(Cart)= 0.00224562 RMS(Int)= 0.00029933 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00029933 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06387 0.00118 0.00042 0.02481 0.02524 2.08911 R2 2.51790 0.00084 -0.00007 0.02811 0.02804 2.54594 R3 2.78299 -0.00217 -0.00007 -0.08792 -0.08799 2.69500 R4 2.04138 0.00010 0.00004 -0.00090 -0.00086 2.04053 R5 2.04361 -0.00025 -0.00008 -0.00961 -0.00969 2.03393 R6 2.06388 0.00118 0.00042 0.02468 0.02510 2.08898 R7 2.51798 0.00077 -0.00007 0.02768 0.02761 2.54560 R8 2.04336 -0.00017 -0.00006 -0.00827 -0.00834 2.03502 R9 2.04163 0.00001 0.00003 -0.00244 -0.00241 2.03922 A1 2.11247 0.00152 0.00082 0.04826 0.04892 2.16139 A2 1.99481 0.00031 0.00016 0.00272 0.00274 1.99755 A3 2.17586 -0.00183 -0.00099 -0.05124 -0.05238 2.12348 A4 2.14703 0.00051 0.00007 -0.00234 -0.00265 2.14438 A5 2.15851 -0.00046 -0.00048 -0.03916 -0.04002 2.11850 A6 1.97765 -0.00005 0.00041 0.04149 0.04153 2.01918 A7 1.99445 0.00030 0.00014 0.00189 0.00177 1.99622 A8 2.17629 -0.00182 -0.00096 -0.05023 -0.05148 2.12481 A9 2.11242 0.00152 0.00082 0.04804 0.04856 2.16097 A10 2.15809 -0.00041 -0.00047 -0.03615 -0.03715 2.12095 A11 2.14751 0.00045 0.00005 -0.00565 -0.00613 2.14139 A12 1.97758 -0.00004 0.00041 0.04185 0.04173 2.01931 D1 0.00884 -0.00028 -0.00009 -0.05011 -0.04996 -0.04112 D2 -3.13246 0.00007 0.00032 0.00254 0.00307 -3.12939 D3 3.13967 -0.00042 -0.00097 -0.08225 -0.08344 3.05622 D4 -0.00164 -0.00008 -0.00056 -0.02960 -0.03041 -0.03204 D5 0.81267 -0.00025 0.01928 -0.36890 -0.34901 0.46366 D6 -2.32081 -0.00007 0.01967 -0.32634 -0.30677 -2.62758 D7 -2.31880 -0.00012 0.02011 -0.33897 -0.31876 -2.63756 D8 0.83090 0.00006 0.02050 -0.29640 -0.27652 0.55439 D9 0.00793 -0.00025 -0.00037 -0.08846 -0.08916 -0.08123 D10 -3.13255 -0.00066 -0.00078 -0.15138 -0.15246 2.99818 D11 -3.12503 -0.00005 0.00004 -0.04293 -0.04258 3.11557 D12 0.01767 -0.00046 -0.00036 -0.10585 -0.10588 -0.08821 Item Value Threshold Converged? Maximum Force 0.002167 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.695455 0.001800 NO RMS Displacement 0.214508 0.001200 NO Predicted change in Energy=-7.599330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896372 0.775979 -0.050315 2 1 0 -1.842948 1.290614 0.926644 3 6 0 -2.455824 1.313442 -1.151786 4 1 0 -2.931614 2.282766 -1.153835 5 1 0 -2.496124 0.771928 -2.081073 6 6 0 -1.365836 -0.547796 -0.049976 7 1 0 -1.401803 -1.053461 0.932375 8 6 0 -0.816266 -1.091319 -1.153225 9 1 0 -0.822480 -0.574892 -2.098185 10 1 0 -0.296096 -2.036691 -1.140039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105510 0.000000 3 C 1.347254 2.167028 0.000000 4 H 2.135391 2.549109 1.079800 0.000000 5 H 2.117475 3.121224 1.076307 1.825391 0.000000 6 C 1.426130 2.135690 2.422037 3.417930 2.672934 7 H 2.134743 2.385232 3.325194 4.221730 3.689235 8 C 2.422776 3.324686 2.910504 3.982355 2.674793 9 H 2.678034 3.697439 2.670073 3.675112 2.148325 10 H 3.414600 4.211281 3.985970 5.060025 3.689717 6 7 8 9 10 6 C 0.000000 7 H 1.105443 0.000000 8 C 1.347072 2.166567 0.000000 9 H 2.119228 3.122328 1.076887 0.000000 10 H 2.132930 2.546414 1.079110 1.825371 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702704 0.585919 0.117211 2 1 0 1.113130 1.565631 0.423589 3 6 0 1.453845 -0.516685 -0.070254 4 1 0 2.528960 -0.517310 0.030223 5 1 0 1.013616 -1.448768 -0.379865 6 6 0 -0.703275 0.583521 -0.121669 7 1 0 -1.116278 1.563212 -0.424387 8 6 0 -1.453174 -0.518616 0.072108 9 1 0 -1.008986 -1.461146 0.344172 10 1 0 -2.531046 -0.506448 0.021894 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8614614 6.2295589 4.8413878 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 71.1629852247 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000464 -0.006618 -0.000350 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.508926461133E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022033578 0.032955827 -0.005031156 2 1 -0.002207278 0.001408700 -0.007596400 3 6 0.001088307 0.001061843 0.017832024 4 1 0.002288832 0.000044221 -0.002049452 5 1 -0.002003604 0.001895883 -0.003728684 6 6 0.021281824 -0.032927031 -0.003910389 7 1 0.002802738 -0.001400456 -0.007387832 8 6 -0.000582561 -0.000207606 0.017492000 9 1 0.002571743 -0.001627810 -0.003176922 10 1 -0.003206423 -0.001203570 -0.002443187 ------------------------------------------------------------------- Cartesian Forces: Max 0.032955827 RMS 0.011507804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043191644 RMS 0.009414756 Search for a local minimum. Step number 19 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 17 19 18 DE= 4.37D-03 DEPred=-7.60D-04 R=-5.75D+00 Trust test=-5.75D+00 RLast= 6.90D-01 DXMaxT set to 8.92D-02 ITU= -1 1 0 -1 1 0 0 0 -1 1 -1 1 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 -0.89694. Iteration 1 RMS(Cart)= 0.15688452 RMS(Int)= 0.02925577 Iteration 2 RMS(Cart)= 0.04408048 RMS(Int)= 0.00086129 Iteration 3 RMS(Cart)= 0.00101388 RMS(Int)= 0.00002776 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08911 -0.00616 -0.02264 0.00000 -0.02264 2.06647 R2 2.54594 -0.00923 -0.02515 0.00000 -0.02515 2.52079 R3 2.69500 0.04319 0.07892 0.00000 0.07892 2.77392 R4 2.04053 -0.00096 0.00077 0.00000 0.00077 2.04130 R5 2.03393 0.00234 0.00869 0.00000 0.00869 2.04261 R6 2.08898 -0.00602 -0.02252 0.00000 -0.02252 2.06647 R7 2.54560 -0.00899 -0.02477 0.00000 -0.02477 2.52083 R8 2.03502 0.00199 0.00748 0.00000 0.00748 2.04250 R9 2.03922 -0.00052 0.00216 0.00000 0.00216 2.04139 A1 2.16139 -0.01247 -0.04388 0.00000 -0.04386 2.11753 A2 1.99755 -0.00166 -0.00246 0.00000 -0.00245 1.99511 A3 2.12348 0.01417 0.04698 0.00000 0.04699 2.17047 A4 2.14438 -0.00063 0.00238 0.00000 0.00241 2.14679 A5 2.11850 0.00444 0.03589 0.00000 0.03593 2.15443 A6 2.01918 -0.00371 -0.03725 0.00000 -0.03722 1.98196 A7 1.99622 -0.00121 -0.00159 0.00000 -0.00156 1.99466 A8 2.12481 0.01372 0.04617 0.00000 0.04620 2.17101 A9 2.16097 -0.01244 -0.04355 0.00000 -0.04353 2.11745 A10 2.12095 0.00407 0.03332 0.00000 0.03337 2.15432 A11 2.14139 -0.00019 0.00549 0.00000 0.00554 2.14693 A12 2.01931 -0.00374 -0.03743 0.00000 -0.03738 1.98193 D1 -0.04112 0.00163 0.04481 0.00000 0.04479 0.00367 D2 -3.12939 -0.00060 -0.00276 0.00000 -0.00278 -3.13217 D3 3.05622 0.00280 0.07484 0.00000 0.07487 3.13109 D4 -0.03204 0.00056 0.02727 0.00000 0.02729 -0.00475 D5 0.46366 0.00163 0.31304 0.00000 0.31298 0.77664 D6 -2.62758 0.00062 0.27515 0.00000 0.27516 -2.35242 D7 -2.63756 0.00087 0.28591 0.00000 0.28590 -2.35166 D8 0.55439 -0.00014 0.24802 0.00000 0.24807 0.80246 D9 -0.08123 0.00141 0.07997 0.00000 0.08000 -0.00122 D10 2.99818 0.00412 0.13674 0.00000 0.13677 3.13495 D11 3.11557 -0.00013 0.03819 0.00000 0.03816 -3.12945 D12 -0.08821 0.00258 0.09497 0.00000 0.09493 0.00673 Item Value Threshold Converged? Maximum Force 0.043192 0.000450 NO RMS Force 0.009415 0.000300 NO Maximum Displacement 0.624170 0.001800 NO RMS Displacement 0.192778 0.001200 NO Predicted change in Energy=-3.181781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890441 0.801926 -0.100917 2 1 0 -1.691692 1.363123 0.816344 3 6 0 -2.571773 1.343835 -1.111625 4 1 0 -2.958307 2.352214 -1.086910 5 1 0 -2.794790 0.818054 -2.029324 6 6 0 -1.363116 -0.567976 -0.097500 7 1 0 -1.545391 -1.117754 0.830036 8 6 0 -0.700780 -1.122894 -1.113788 9 1 0 -0.492183 -0.607735 -2.040785 10 1 0 -0.316887 -2.132223 -1.084948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093531 0.000000 3 C 1.333945 2.119429 0.000000 4 H 2.125068 2.490982 1.080207 0.000000 5 H 2.129991 3.100283 1.080905 1.807907 0.000000 6 C 1.467895 2.161531 2.478774 3.471466 2.775376 7 H 2.161227 2.485224 3.298928 4.208526 3.672096 8 C 2.479140 3.299636 3.096026 4.144096 2.998394 9 H 2.775852 3.672368 2.999443 3.968997 2.708321 10 H 3.471832 4.209803 4.143453 5.204544 3.966861 6 7 8 9 10 6 C 0.000000 7 H 1.093528 0.000000 8 C 1.333966 2.119398 0.000000 9 H 2.129897 3.100158 1.080844 0.000000 10 H 2.125210 2.491091 1.080254 1.807877 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717381 0.538745 0.155942 2 1 0 1.077330 1.461205 0.619962 3 6 0 1.544328 -0.475004 -0.104599 4 1 0 2.599324 -0.447812 0.125813 5 1 0 1.227302 -1.397916 -0.569447 6 6 0 -0.717064 0.538813 -0.155642 7 1 0 -1.076354 1.461259 -0.620192 8 6 0 -1.544630 -0.474565 0.104482 9 1 0 -1.228724 -1.396434 0.572014 10 1 0 -2.598965 -0.448236 -0.129256 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6767067 5.5598047 4.6110012 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 70.5985683785 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 -0.000799 -0.000039 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000387 0.005832 0.000312 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464689312443E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-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 -0.000660605 0.002002218 -0.000581870 2 1 0.000058703 0.000198411 0.000325193 3 6 0.000616484 -0.000321755 0.000616984 4 1 -0.000236302 -0.000099088 -0.000320543 5 1 -0.000070573 0.000126172 -0.000051825 6 6 0.000709601 -0.002032099 -0.000576864 7 1 -0.000093707 -0.000231269 0.000320197 8 6 -0.000633931 0.000344485 0.000656079 9 1 0.000023728 -0.000137068 -0.000104715 10 1 0.000286602 0.000149993 -0.000282633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032099 RMS 0.000639922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001883753 RMS 0.000433564 Search for a local minimum. Step number 20 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 15 17 18 20 ITU= 0 -1 1 0 -1 1 0 0 0 -1 1 -1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.01547 0.01951 0.02509 0.02676 Eigenvalues --- 0.02704 0.04579 0.09072 0.15084 0.15990 Eigenvalues --- 0.16000 0.16001 0.16140 0.16888 0.22003 Eigenvalues --- 0.29770 0.36897 0.37229 0.37230 0.37230 Eigenvalues --- 0.37341 0.43782 0.53932 0.78704 RFO step: Lambda=-3.63756059D-05 EMin= 5.10942163D-05 Quartic linear search produced a step of 0.01251. Iteration 1 RMS(Cart)= 0.08314193 RMS(Int)= 0.00280685 Iteration 2 RMS(Cart)= 0.00395231 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06647 0.00039 0.00003 0.00130 0.00133 2.06781 R2 2.52079 -0.00046 0.00004 -0.00013 -0.00010 2.52069 R3 2.77392 0.00188 -0.00011 0.00371 0.00360 2.77752 R4 2.04130 -0.00002 0.00000 0.00019 0.00019 2.04148 R5 2.04261 0.00000 -0.00001 -0.00001 -0.00002 2.04259 R6 2.06647 0.00040 0.00003 0.00135 0.00138 2.06785 R7 2.52083 -0.00051 0.00004 -0.00018 -0.00014 2.52069 R8 2.04250 0.00003 -0.00001 0.00007 0.00006 2.04256 R9 2.04139 -0.00005 0.00000 0.00012 0.00012 2.04151 A1 2.11753 0.00029 0.00006 -0.00363 -0.00357 2.11396 A2 1.99511 0.00030 0.00000 0.00116 0.00117 1.99627 A3 2.17047 -0.00059 -0.00007 0.00243 0.00237 2.17284 A4 2.14679 0.00043 0.00000 0.00188 0.00187 2.14866 A5 2.15443 -0.00006 -0.00005 0.00186 0.00180 2.15623 A6 1.98196 -0.00037 0.00005 -0.00375 -0.00369 1.97827 A7 1.99466 0.00034 0.00000 0.00160 0.00160 1.99626 A8 2.17101 -0.00064 -0.00007 0.00203 0.00196 2.17297 A9 2.11745 0.00030 0.00006 -0.00361 -0.00354 2.11390 A10 2.15432 -0.00004 -0.00005 0.00190 0.00185 2.15616 A11 2.14693 0.00041 -0.00001 0.00183 0.00182 2.14875 A12 1.98193 -0.00037 0.00005 -0.00373 -0.00367 1.97825 D1 0.00367 -0.00008 -0.00006 0.00183 0.00176 0.00543 D2 -3.13217 0.00001 0.00000 0.00483 0.00483 -3.12733 D3 3.13109 -0.00010 -0.00011 -0.00112 -0.00123 3.12986 D4 -0.00475 -0.00001 -0.00004 0.00188 0.00184 -0.00291 D5 0.77664 -0.00007 -0.00045 -0.15432 -0.15477 0.62187 D6 -2.35242 -0.00004 -0.00040 -0.15609 -0.15649 -2.50891 D7 -2.35166 -0.00005 -0.00041 -0.15151 -0.15192 -2.50358 D8 0.80246 -0.00002 -0.00036 -0.15329 -0.15364 0.64882 D9 -0.00122 -0.00007 -0.00011 0.00043 0.00031 -0.00091 D10 3.13495 -0.00018 -0.00020 -0.00032 -0.00052 3.13444 D11 -3.12945 -0.00004 -0.00006 -0.00150 -0.00156 -3.13101 D12 0.00673 -0.00015 -0.00014 -0.00225 -0.00239 0.00434 Item Value Threshold Converged? Maximum Force 0.001884 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.217264 0.001800 NO RMS Displacement 0.082847 0.001200 NO Predicted change in Energy=-2.001652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910918 0.794791 -0.083583 2 1 0 -1.798156 1.334578 0.861544 3 6 0 -2.537100 1.348315 -1.123189 4 1 0 -2.957384 2.343181 -1.097482 5 1 0 -2.681756 0.846527 -2.069558 6 6 0 -1.340733 -0.559899 -0.080291 7 1 0 -1.439646 -1.089242 0.872293 8 6 0 -0.734858 -1.127187 -1.124497 9 1 0 -0.607154 -0.637229 -2.079444 10 1 0 -0.317656 -2.123266 -1.095210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094235 0.000000 3 C 1.333894 2.117875 0.000000 4 H 2.126169 2.489753 1.080305 0.000000 5 H 2.130954 3.100048 1.080892 1.805789 0.000000 6 C 1.469798 2.164563 2.481977 3.475070 2.780928 7 H 2.164573 2.450214 3.335872 4.238522 3.734237 8 C 2.482060 3.336953 3.062056 4.121142 2.929010 9 H 2.780997 3.735763 2.929419 3.920545 2.550608 10 H 3.475188 4.239983 4.120508 5.188190 3.918927 6 7 8 9 10 6 C 0.000000 7 H 1.094260 0.000000 8 C 1.333892 2.117862 0.000000 9 H 2.130899 3.100018 1.080875 0.000000 10 H 2.126233 2.489807 1.080319 1.805777 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723978 0.553850 0.127172 2 1 0 1.116885 1.503313 0.503331 3 6 0 1.528341 -0.488193 -0.088280 4 1 0 2.592423 -0.460321 0.096142 5 1 0 1.184647 -1.438964 -0.470691 6 6 0 -0.723824 0.554173 -0.126156 7 1 0 -1.115585 1.502496 -0.506435 8 6 0 -1.528620 -0.487741 0.088290 9 1 0 -1.185559 -1.438398 0.471502 10 1 0 -2.592058 -0.460659 -0.100002 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2600302 5.6729051 4.6044580 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 70.6363873660 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000014 -0.002137 -0.000011 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464854933999E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 0.000035818 0.000120078 0.000310835 2 1 0.000205618 -0.000021079 -0.000090660 3 6 -0.000050710 -0.000080513 0.000044116 4 1 -0.000022885 -0.000046778 -0.000147466 5 1 -0.000016194 0.000046522 -0.000064699 6 6 -0.000240895 -0.000230181 0.000144337 7 1 -0.000063978 0.000101898 -0.000042773 8 6 -0.000042364 0.000029802 0.000008202 9 1 0.000093980 -0.000010490 -0.000048397 10 1 0.000101612 0.000090742 -0.000113495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310835 RMS 0.000115320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300359 RMS 0.000127912 Search for a local minimum. Step number 21 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 15 17 19 18 20 21 DE= 1.66D-05 DEPred=-2.00D-05 R=-8.27D-01 Trust test=-8.27D-01 RLast= 3.09D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 0 -1 1 0 0 0 -1 1 -1 1 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00065 0.00861 0.01619 0.01946 0.02661 Eigenvalues --- 0.02704 0.04157 0.08130 0.09679 0.15965 Eigenvalues --- 0.16000 0.16001 0.16029 0.16436 0.22005 Eigenvalues --- 0.28115 0.36742 0.37229 0.37230 0.37231 Eigenvalues --- 0.37349 0.43179 0.53932 0.77843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-5.21700337D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.34295 0.65705 Iteration 1 RMS(Cart)= 0.10419804 RMS(Int)= 0.00755642 Iteration 2 RMS(Cart)= 0.01297910 RMS(Int)= 0.00006553 Iteration 3 RMS(Cart)= 0.00008003 RMS(Int)= 0.00003107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06781 -0.00007 -0.00087 0.00673 0.00586 2.07366 R2 2.52069 0.00014 0.00006 0.00014 0.00020 2.52090 R3 2.77752 -0.00004 -0.00236 0.00335 0.00099 2.77850 R4 2.04148 -0.00004 -0.00012 -0.00042 -0.00054 2.04094 R5 2.04259 0.00004 0.00002 -0.00077 -0.00075 2.04184 R6 2.06785 -0.00008 -0.00091 0.00692 0.00601 2.07387 R7 2.52069 0.00014 0.00009 -0.00043 -0.00033 2.52036 R8 2.04256 0.00005 -0.00004 -0.00008 -0.00011 2.04244 R9 2.04151 -0.00005 -0.00008 -0.00114 -0.00122 2.04029 A1 2.11396 0.00023 0.00234 0.02339 0.02574 2.13970 A2 1.99627 0.00007 -0.00077 0.00464 0.00387 2.00014 A3 2.17284 -0.00030 -0.00155 -0.02800 -0.02956 2.14328 A4 2.14866 0.00016 -0.00123 0.01660 0.01534 2.16400 A5 2.15623 -0.00001 -0.00119 -0.00638 -0.00759 2.14864 A6 1.97827 -0.00015 0.00243 -0.01032 -0.00791 1.97036 A7 1.99626 0.00005 -0.00105 0.00512 0.00404 2.00031 A8 2.17297 -0.00029 -0.00129 -0.02866 -0.02997 2.14300 A9 2.11390 0.00024 0.00233 0.02342 0.02572 2.13963 A10 2.15616 -0.00001 -0.00121 -0.00543 -0.00670 2.14947 A11 2.14875 0.00015 -0.00120 0.01552 0.01427 2.16302 A12 1.97825 -0.00015 0.00241 -0.01020 -0.00784 1.97042 D1 0.00543 -0.00003 -0.00116 -0.02611 -0.02728 -0.02185 D2 -3.12733 -0.00006 -0.00318 -0.01086 -0.01404 -3.14138 D3 3.12986 0.00004 0.00081 -0.02403 -0.02321 3.10664 D4 -0.00291 0.00001 -0.00121 -0.00878 -0.00998 -0.01289 D5 0.62187 0.00010 0.10169 0.10501 0.20674 0.82861 D6 -2.50891 0.00019 0.10282 0.11685 0.21961 -2.28930 D7 -2.50358 0.00003 0.09982 0.10286 0.20274 -2.30084 D8 0.64882 0.00012 0.10095 0.11470 0.21561 0.86443 D9 -0.00091 0.00001 -0.00020 -0.03447 -0.03472 -0.03563 D10 3.13444 -0.00012 0.00034 -0.05604 -0.05575 3.07869 D11 -3.13101 0.00010 0.00102 -0.02174 -0.02067 3.13151 D12 0.00434 -0.00003 0.00157 -0.04331 -0.04170 -0.03735 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.308944 0.001800 NO RMS Displacement 0.110090 0.001200 NO Predicted change in Energy=-6.792296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873667 0.808340 -0.093385 2 1 0 -1.635428 1.377633 0.813969 3 6 0 -2.562710 1.330625 -1.109259 4 1 0 -2.956232 2.336358 -1.118094 5 1 0 -2.802035 0.777730 -2.006199 6 6 0 -1.386378 -0.578883 -0.091170 7 1 0 -1.603132 -1.137932 0.827994 8 6 0 -0.710307 -1.108476 -1.111590 9 1 0 -0.499608 -0.569398 -2.024366 10 1 0 -0.295864 -2.105430 -1.107316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097335 0.000000 3 C 1.334002 2.135619 0.000000 4 H 2.134670 2.529140 1.080017 0.000000 5 H 2.126419 3.110338 1.080495 1.800507 0.000000 6 C 1.470321 2.170082 2.463023 3.466648 2.740770 7 H 2.170277 2.515811 3.281388 4.205809 3.624883 8 C 2.462586 3.277860 3.062779 4.112311 2.955237 9 H 2.741329 3.624522 2.950237 3.911489 2.667631 10 H 3.465195 4.197320 4.116439 5.177563 3.924474 6 7 8 9 10 6 C 0.000000 7 H 1.097442 0.000000 8 C 1.333716 2.135413 0.000000 9 H 2.126899 3.110780 1.080814 0.000000 10 H 2.133569 2.527929 1.079675 1.800524 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713638 0.543473 0.173344 2 1 0 1.059910 1.455529 0.675733 3 6 0 1.528048 -0.474481 -0.109617 4 1 0 2.585475 -0.480751 0.110031 5 1 0 1.196100 -1.376044 -0.604052 6 6 0 -0.714572 0.541753 -0.176022 7 1 0 -1.065057 1.456350 -0.671049 8 6 0 -1.526834 -0.476637 0.110175 9 1 0 -1.189776 -1.384997 0.589167 10 1 0 -2.588330 -0.474733 -0.087113 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2996259 5.6442335 4.6826848 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 70.6767398168 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000411 0.001639 -0.000384 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.467181228339E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 -0.002353040 0.001415743 0.000237394 2 1 -0.001214852 -0.000869185 -0.002363990 3 6 -0.000735191 0.001114492 0.001874347 4 1 0.001148658 0.000175197 0.000487164 5 1 -0.000225824 -0.000267274 -0.000553577 6 6 0.002265775 -0.001153760 0.001279772 7 1 0.001233197 0.000824873 -0.002413279 8 6 0.001056518 -0.000943209 0.001554416 9 1 0.000374504 0.000299350 -0.000311987 10 1 -0.001549746 -0.000596226 0.000209741 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413279 RMS 0.001243753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003816138 RMS 0.001532749 Search for a local minimum. Step number 22 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 17 18 21 22 20 DE= 2.49D-04 DEPred=-6.79D-05 R=-3.67D+00 Trust test=-3.67D+00 RLast= 1.58D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 1 0 -1 1 0 0 0 -1 1 -1 1 0 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85347. Iteration 1 RMS(Cart)= 0.03455968 RMS(Int)= 0.00056916 Iteration 2 RMS(Cart)= 0.00119128 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07366 -0.00267 -0.00614 0.00000 -0.00614 2.06753 R2 2.52090 -0.00107 -0.00009 0.00000 -0.00009 2.52081 R3 2.77850 0.00260 -0.00391 0.00000 -0.00391 2.77459 R4 2.04094 -0.00026 0.00031 0.00000 0.00031 2.04124 R5 2.04184 0.00065 0.00066 0.00000 0.00066 2.04250 R6 2.07387 -0.00269 -0.00631 0.00000 -0.00631 2.06755 R7 2.52036 -0.00068 0.00040 0.00000 0.00040 2.52076 R8 2.04244 0.00049 0.00005 0.00000 0.00005 2.04249 R9 2.04029 -0.00004 0.00093 0.00000 0.00093 2.04122 A1 2.13970 -0.00271 -0.01892 0.00000 -0.01892 2.12078 A2 2.00014 -0.00111 -0.00430 0.00000 -0.00430 1.99585 A3 2.14328 0.00382 0.02321 0.00000 0.02321 2.16649 A4 2.16400 -0.00129 -0.01469 0.00000 -0.01469 2.14931 A5 2.14864 0.00075 0.00494 0.00000 0.00494 2.15358 A6 1.97036 0.00055 0.00990 0.00000 0.00991 1.98026 A7 2.00031 -0.00098 -0.00482 0.00000 -0.00481 1.99549 A8 2.14300 0.00369 0.02390 0.00000 0.02391 2.16690 A9 2.13963 -0.00271 -0.01893 0.00000 -0.01893 2.12070 A10 2.14947 0.00064 0.00414 0.00000 0.00415 2.15361 A11 2.16302 -0.00115 -0.01373 0.00000 -0.01373 2.14930 A12 1.97042 0.00053 0.00982 0.00000 0.00983 1.98025 D1 -0.02185 0.00066 0.02178 0.00000 0.02178 -0.00007 D2 -3.14138 0.00000 0.00786 0.00000 0.00786 -3.13352 D3 3.10664 0.00075 0.02086 0.00000 0.02086 3.12751 D4 -0.01289 0.00008 0.00694 0.00000 0.00694 -0.00594 D5 0.82861 0.00026 -0.04436 0.00000 -0.04436 0.78425 D6 -2.28930 -0.00013 -0.05387 0.00000 -0.05386 -2.34317 D7 -2.30084 0.00020 -0.04338 0.00000 -0.04338 -2.34422 D8 0.86443 -0.00019 -0.05289 0.00000 -0.05289 0.81154 D9 -0.03563 0.00049 0.02936 0.00000 0.02937 -0.00626 D10 3.07869 0.00145 0.04802 0.00000 0.04802 3.12671 D11 3.13151 0.00003 0.01897 0.00000 0.01896 -3.13271 D12 -0.03735 0.00100 0.03762 0.00000 0.03762 0.00027 Item Value Threshold Converged? Maximum Force 0.003816 0.000450 NO RMS Force 0.001533 0.000300 NO Maximum Displacement 0.094667 0.001800 NO RMS Displacement 0.035116 0.001200 NO Predicted change in Energy=-7.956851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888370 0.802774 -0.099717 2 1 0 -1.684147 1.365425 0.816115 3 6 0 -2.571056 1.341366 -1.111295 4 1 0 -2.959122 2.349237 -1.091628 5 1 0 -2.796150 0.811366 -2.025985 6 6 0 -1.366095 -0.569442 -0.096446 7 1 0 -1.553036 -1.120753 0.829927 8 6 0 -0.701609 -1.120273 -1.113506 9 1 0 -0.493073 -0.601440 -2.038461 10 1 0 -0.312703 -2.127690 -1.088419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094089 0.000000 3 C 1.333953 2.121814 0.000000 4 H 2.126487 2.496584 1.080179 0.000000 5 H 2.129471 3.101784 1.080845 1.806829 0.000000 6 C 1.468250 2.162784 2.476496 3.470852 2.770344 7 H 2.162554 2.489670 3.296473 4.208358 3.665330 8 C 2.476748 3.296591 3.091036 4.139365 2.991813 9 H 2.770812 3.665489 2.992013 3.960351 2.701913 10 H 3.471005 4.208320 4.139448 5.200617 3.960377 6 7 8 9 10 6 C 0.000000 7 H 1.094101 0.000000 8 C 1.333929 2.121759 0.000000 9 H 2.129462 3.101750 1.080840 0.000000 10 H 2.126448 2.496477 1.080170 1.806807 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716879 0.539516 0.158440 2 1 0 1.074967 1.460514 0.628084 3 6 0 1.541881 -0.474992 -0.105335 4 1 0 2.597299 -0.452830 0.123552 5 1 0 1.222542 -1.394844 -0.574504 6 6 0 -0.716734 0.539333 -0.158596 7 1 0 -1.074838 1.460655 -0.627621 8 6 0 -1.541967 -0.474917 0.105329 9 1 0 -1.222863 -1.394818 0.574552 10 1 0 -2.597466 -0.452316 -0.123095 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6187217 5.5724270 4.6213363 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 70.6098859697 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000102 -0.000054 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000396 0.000538 0.000340 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464613818704E-01 A.U. after 7 cycles NFock= 6 Conv=0.76D-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 -0.000899604 0.001911054 -0.000460669 2 1 -0.000118927 0.000043096 -0.000077985 3 6 0.000416455 -0.000120892 0.000808738 4 1 -0.000032480 -0.000064457 -0.000197992 5 1 -0.000090458 0.000069344 -0.000125429 6 6 0.000928644 -0.001897845 -0.000315647 7 1 0.000092878 -0.000077061 -0.000089464 8 6 -0.000384234 0.000160237 0.000798887 9 1 0.000073129 -0.000073761 -0.000134899 10 1 0.000014597 0.000050285 -0.000205540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911054 RMS 0.000607806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975932 RMS 0.000382420 Search for a local minimum. Step number 23 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 15 17 18 21 22 20 23 ITU= 0 -1 -1 0 -1 1 0 -1 1 0 0 0 -1 1 -1 1 0 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.01603 0.01903 0.02434 0.02664 Eigenvalues --- 0.02714 0.04482 0.08151 0.13751 0.15977 Eigenvalues --- 0.15996 0.16001 0.16022 0.16489 0.22004 Eigenvalues --- 0.24369 0.36901 0.37192 0.37230 0.37231 Eigenvalues --- 0.37243 0.44103 0.53942 0.77902 RFO step: Lambda=-1.84205596D-05 EMin= 9.00151637D-04 Quartic linear search produced a step of 0.00003. Iteration 1 RMS(Cart)= 0.01744692 RMS(Int)= 0.00012236 Iteration 2 RMS(Cart)= 0.00017373 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06753 -0.00007 0.00000 -0.00096 -0.00096 2.06657 R2 2.52081 -0.00057 0.00000 -0.00097 -0.00097 2.51984 R3 2.77459 0.00198 0.00000 0.00475 0.00475 2.77934 R4 2.04124 -0.00005 0.00000 -0.00014 -0.00014 2.04110 R5 2.04250 0.00009 0.00000 0.00048 0.00048 2.04298 R6 2.06755 -0.00005 0.00000 -0.00092 -0.00092 2.06663 R7 2.52076 -0.00055 0.00000 -0.00097 -0.00097 2.51979 R8 2.04249 0.00009 0.00000 0.00051 0.00051 2.04300 R9 2.04122 -0.00005 0.00000 -0.00013 -0.00013 2.04109 A1 2.12078 -0.00015 0.00000 -0.00079 -0.00079 2.11999 A2 1.99585 0.00010 0.00000 0.00035 0.00035 1.99619 A3 2.16649 0.00005 0.00000 0.00045 0.00045 2.16694 A4 2.14931 0.00018 0.00000 0.00217 0.00217 2.15148 A5 2.15358 0.00006 0.00000 0.00163 0.00163 2.15521 A6 1.98026 -0.00023 0.00000 -0.00380 -0.00380 1.97647 A7 1.99549 0.00015 0.00000 0.00064 0.00064 1.99614 A8 2.16690 -0.00002 0.00000 0.00012 0.00012 2.16702 A9 2.12070 -0.00013 0.00000 -0.00075 -0.00075 2.11995 A10 2.15361 0.00006 0.00000 0.00162 0.00162 2.15523 A11 2.14930 0.00018 0.00000 0.00218 0.00218 2.15147 A12 1.98025 -0.00023 0.00000 -0.00380 -0.00380 1.97645 D1 -0.00007 0.00003 0.00000 0.00054 0.00054 0.00048 D2 -3.13352 0.00000 0.00000 0.00021 0.00021 -3.13331 D3 3.12751 0.00002 0.00000 0.00131 0.00131 3.12882 D4 -0.00594 0.00000 0.00000 0.00098 0.00097 -0.00497 D5 0.78425 -0.00002 0.00000 -0.03126 -0.03125 0.75300 D6 -2.34317 -0.00005 0.00000 -0.03224 -0.03224 -2.37541 D7 -2.34422 -0.00002 0.00000 -0.03197 -0.03197 -2.37619 D8 0.81154 -0.00005 0.00000 -0.03295 -0.03295 0.77859 D9 -0.00626 0.00000 0.00000 0.00076 0.00076 -0.00550 D10 3.12671 0.00006 0.00000 0.00131 0.00131 3.12803 D11 -3.13271 -0.00003 0.00000 -0.00030 -0.00030 -3.13301 D12 0.00027 0.00003 0.00000 0.00025 0.00025 0.00051 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.044135 0.001800 NO RMS Displacement 0.017432 0.001200 NO Predicted change in Energy=-9.249053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.893364 0.802171 -0.095057 2 1 0 -1.706698 1.361050 0.826210 3 6 0 -2.563914 1.342420 -1.113172 4 1 0 -2.958719 2.347634 -1.095806 5 1 0 -2.773214 0.817716 -2.034940 6 6 0 -1.360952 -0.568842 -0.091704 7 1 0 -1.530350 -1.116437 0.839658 8 6 0 -0.708731 -1.121288 -1.115133 9 1 0 -0.516429 -0.607831 -2.046892 10 1 0 -0.312990 -2.126023 -1.092580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093583 0.000000 3 C 1.333440 2.120464 0.000000 4 H 2.127189 2.497008 1.080105 0.000000 5 H 2.130146 3.101427 1.081101 1.804726 0.000000 6 C 1.470766 2.164853 2.478596 3.473746 2.773661 7 H 2.164839 2.483792 3.305719 4.217351 3.680893 8 C 2.478629 3.305563 3.084083 4.134760 2.977897 9 H 2.773754 3.680753 2.977837 3.950205 2.669346 10 H 3.473752 4.217090 4.134874 5.197451 3.950487 6 7 8 9 10 6 C 0.000000 7 H 1.093614 0.000000 8 C 1.333414 2.120445 0.000000 9 H 2.130140 3.101433 1.081107 0.000000 10 H 2.127155 2.496952 1.080098 1.804718 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719429 0.543190 0.152285 2 1 0 1.084944 1.469457 0.604339 3 6 0 1.538663 -0.477666 -0.102216 4 1 0 2.596049 -0.457812 0.117257 5 1 0 1.214137 -1.404432 -0.554505 6 6 0 -0.719426 0.543093 -0.152424 7 1 0 -1.085130 1.469571 -0.603966 8 6 0 -1.538636 -0.477711 0.102229 9 1 0 -1.214039 -1.404585 0.554263 10 1 0 -2.596137 -0.457637 -0.116633 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5206816 5.5929456 4.6166106 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 70.6097342960 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: "H:\y3com\E1 with Jmo\optimisediene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000558 -0.000027 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464524341801E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 0.000026810 0.000026444 -0.000153341 2 1 -0.000019075 0.000024348 0.000106690 3 6 -0.000015928 -0.000002573 -0.000010178 4 1 0.000017338 0.000019011 0.000029674 5 1 0.000000546 -0.000052082 0.000009672 6 6 -0.000017142 -0.000012514 -0.000069338 7 1 0.000006483 -0.000027118 0.000090049 8 6 0.000034971 0.000003302 -0.000036141 9 1 -0.000005497 0.000049947 0.000009177 10 1 -0.000028507 -0.000028765 0.000023737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153341 RMS 0.000046000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099066 RMS 0.000034353 Search for a local minimum. Step number 24 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 15 17 19 18 21 22 20 23 24 DE= -8.95D-06 DEPred=-9.25D-06 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 8.4090D-02 1.9447D-01 Trust test= 9.67D-01 RLast= 6.48D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 0 -1 1 0 -1 1 0 0 0 -1 1 -1 1 0 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00090 0.01640 0.01935 0.02454 0.02664 Eigenvalues --- 0.02733 0.04458 0.08894 0.13488 0.15988 Eigenvalues --- 0.15997 0.16002 0.16048 0.16652 0.22001 Eigenvalues --- 0.24617 0.36774 0.37168 0.37230 0.37231 Eigenvalues --- 0.37238 0.43216 0.53950 0.77693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-1.06171201D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97278 0.02722 Iteration 1 RMS(Cart)= 0.00064872 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06657 0.00010 0.00003 0.00045 0.00048 2.06705 R2 2.51984 -0.00004 0.00003 -0.00008 -0.00006 2.51978 R3 2.77934 0.00001 -0.00013 0.00022 0.00009 2.77944 R4 2.04110 0.00001 0.00000 0.00006 0.00006 2.04116 R5 2.04298 0.00002 -0.00001 0.00001 -0.00001 2.04298 R6 2.06663 0.00009 0.00003 0.00043 0.00045 2.06708 R7 2.51979 -0.00001 0.00003 -0.00003 0.00000 2.51979 R8 2.04300 0.00001 -0.00001 0.00000 -0.00001 2.04299 R9 2.04109 0.00002 0.00000 0.00007 0.00007 2.04116 A1 2.11999 0.00003 0.00002 0.00008 0.00010 2.12009 A2 1.99619 0.00000 -0.00001 0.00007 0.00006 1.99625 A3 2.16694 -0.00003 -0.00001 -0.00016 -0.00017 2.16676 A4 2.15148 -0.00002 -0.00006 -0.00022 -0.00028 2.15120 A5 2.15521 -0.00004 -0.00004 -0.00035 -0.00039 2.15482 A6 1.97647 0.00006 0.00010 0.00057 0.00067 1.97713 A7 1.99614 0.00001 -0.00002 0.00012 0.00010 1.99624 A8 2.16702 -0.00005 0.00000 -0.00023 -0.00023 2.16679 A9 2.11995 0.00003 0.00002 0.00010 0.00012 2.12007 A10 2.15523 -0.00004 -0.00004 -0.00036 -0.00040 2.15483 A11 2.15147 -0.00002 -0.00006 -0.00021 -0.00027 2.15121 A12 1.97645 0.00006 0.00010 0.00057 0.00067 1.97712 D1 0.00048 0.00002 -0.00001 0.00143 0.00142 0.00189 D2 -3.13331 0.00003 -0.00001 0.00145 0.00144 -3.13187 D3 3.12882 -0.00001 -0.00004 -0.00027 -0.00030 3.12852 D4 -0.00497 0.00000 -0.00003 -0.00025 -0.00027 -0.00524 D5 0.75300 -0.00002 0.00085 -0.00259 -0.00174 0.75125 D6 -2.37541 -0.00001 0.00088 -0.00246 -0.00158 -2.37699 D7 -2.37619 0.00001 0.00087 -0.00100 -0.00013 -2.37632 D8 0.77859 0.00002 0.00090 -0.00087 0.00003 0.77862 D9 -0.00550 0.00001 -0.00002 0.00046 0.00044 -0.00506 D10 3.12803 0.00002 -0.00004 0.00105 0.00101 3.12904 D11 -3.13301 0.00002 0.00001 0.00061 0.00062 -3.13240 D12 0.00051 0.00003 -0.00001 0.00119 0.00119 0.00170 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001742 0.001800 YES RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-2.145634D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0801 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0936 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4663 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3734 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1564 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.2709 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.4846 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2431 -DE/DX = 0.0001 ! ! A7 A(1,6,7) 114.3701 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1613 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4642 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4858 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2704 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2424 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 0.0273 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.5254 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.2681 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.2846 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 43.1437 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -136.101 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -136.1454 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 44.6099 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -0.315 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 179.2227 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.5084 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0293 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.893364 0.802171 -0.095057 2 1 0 -1.706698 1.361050 0.826210 3 6 0 -2.563914 1.342420 -1.113172 4 1 0 -2.958719 2.347634 -1.095806 5 1 0 -2.773214 0.817716 -2.034940 6 6 0 -1.360952 -0.568842 -0.091704 7 1 0 -1.530350 -1.116437 0.839658 8 6 0 -0.708731 -1.121288 -1.115133 9 1 0 -0.516429 -0.607831 -2.046892 10 1 0 -0.312990 -2.126023 -1.092580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093583 0.000000 3 C 1.333440 2.120464 0.000000 4 H 2.127189 2.497008 1.080105 0.000000 5 H 2.130146 3.101427 1.081101 1.804726 0.000000 6 C 1.470766 2.164853 2.478596 3.473746 2.773661 7 H 2.164839 2.483792 3.305719 4.217351 3.680893 8 C 2.478629 3.305563 3.084083 4.134760 2.977897 9 H 2.773754 3.680753 2.977837 3.950205 2.669346 10 H 3.473752 4.217090 4.134874 5.197451 3.950487 6 7 8 9 10 6 C 0.000000 7 H 1.093614 0.000000 8 C 1.333414 2.120445 0.000000 9 H 2.130140 3.101433 1.081107 0.000000 10 H 2.127155 2.496952 1.080098 1.804718 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719429 0.543190 0.152285 2 1 0 1.084944 1.469457 0.604339 3 6 0 1.538663 -0.477666 -0.102216 4 1 0 2.596049 -0.457812 0.117257 5 1 0 1.214137 -1.404432 -0.554505 6 6 0 -0.719426 0.543093 -0.152424 7 1 0 -1.085130 1.469571 -0.603966 8 6 0 -1.538636 -0.477711 0.102229 9 1 0 -1.214039 -1.404585 0.554263 10 1 0 -2.596137 -0.457637 -0.116633 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5206816 5.5929456 4.6166106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94204 -0.80286 -0.68320 -0.61420 Alpha occ. eigenvalues -- -0.54484 -0.53674 -0.47190 -0.43497 -0.41327 Alpha occ. eigenvalues -- -0.35903 Alpha virt. eigenvalues -- 0.01946 0.06356 0.15997 0.19578 0.21086 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23335 0.23593 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94204 -0.80286 -0.68320 -0.61420 1 1 C 1S 0.50842 0.32408 -0.28396 -0.30962 -0.00232 2 1PX -0.05420 0.22630 0.23248 -0.14591 0.29105 3 1PY -0.08917 -0.10309 -0.23121 -0.13390 0.30518 4 1PZ -0.03966 -0.01364 -0.01219 -0.12974 0.11816 5 2 H 1S 0.18145 0.13804 -0.19867 -0.27759 0.26573 6 3 C 1S 0.36774 0.47758 0.37319 0.22772 0.04124 7 1PX -0.11685 -0.02860 0.10609 0.12960 0.34811 8 1PY 0.10335 0.09702 -0.13103 -0.29616 0.14086 9 1PZ 0.02205 0.02766 -0.01885 -0.11768 0.09469 10 4 H 1S 0.12214 0.21093 0.22893 0.17465 0.25325 11 5 H 1S 0.14529 0.17419 0.22761 0.26519 -0.14744 12 6 C 1S 0.50845 -0.32403 -0.28395 0.30963 -0.00232 13 1PX 0.05417 0.22634 -0.23245 -0.14589 -0.29113 14 1PY -0.08916 0.10308 -0.23123 0.13388 0.30521 15 1PZ 0.03972 -0.01368 0.01216 -0.12967 -0.11798 16 7 H 1S 0.18145 -0.13802 -0.19867 0.27755 0.26574 17 8 C 1S 0.36778 -0.47757 0.37317 -0.22773 0.04120 18 1PX 0.11685 -0.02858 -0.10609 0.12963 -0.34811 19 1PY 0.10337 -0.09702 -0.13103 0.29615 0.14099 20 1PZ -0.02205 0.02765 0.01887 -0.11771 -0.09453 21 9 H 1S 0.14530 -0.17418 0.22760 -0.26518 -0.14750 22 10 H 1S 0.12215 -0.21093 0.22891 -0.17468 0.25321 6 7 8 9 10 O O O O O Eigenvalues -- -0.54484 -0.53674 -0.47190 -0.43497 -0.41327 1 1 C 1S 0.00857 -0.05357 0.08171 -0.05076 -0.02571 2 1PX 0.31077 -0.04432 -0.06046 0.40051 -0.08536 3 1PY -0.30606 0.24154 0.20605 0.14856 -0.32711 4 1PZ -0.00009 0.24814 0.25026 0.11140 0.38930 5 2 H 1S -0.11269 0.17868 0.25708 0.23395 -0.14552 6 3 C 1S -0.01886 -0.01257 -0.01536 0.00803 0.04590 7 1PX -0.15639 0.44830 -0.19265 -0.31079 -0.14288 8 1PY 0.40260 -0.07186 -0.38446 -0.11601 -0.06692 9 1PZ 0.16572 0.15113 -0.08603 -0.12741 0.42743 10 4 H 1S -0.09512 0.32533 -0.17174 -0.27259 -0.01830 11 5 H 1S -0.27099 -0.09205 0.31062 0.21714 -0.04671 12 6 C 1S 0.00862 0.05353 -0.08176 -0.05077 0.02557 13 1PX -0.31076 -0.04403 -0.06048 -0.40047 -0.08565 14 1PY -0.30627 -0.24140 -0.20611 0.14836 0.32712 15 1PZ 0.00024 0.24804 0.25025 -0.11167 0.38936 16 7 H 1S -0.11283 -0.17859 -0.25706 0.23391 0.14570 17 8 C 1S -0.01886 0.01256 0.01535 0.00804 -0.04592 18 1PX 0.15671 0.44831 -0.19255 0.31097 -0.14240 19 1PY 0.40263 0.07144 0.38448 -0.11621 0.06685 20 1PZ -0.16567 0.15102 -0.08582 0.12687 0.42767 21 9 H 1S -0.27093 0.09226 -0.31057 0.21715 0.04687 22 10 H 1S -0.09535 -0.32530 0.17166 -0.27263 0.01805 11 12 13 14 15 O V V V V Eigenvalues -- -0.35903 0.01946 0.06356 0.15997 0.19578 1 1 C 1S -0.00543 0.00914 -0.00667 -0.27196 -0.03569 2 1PX 0.07263 0.08627 0.09151 0.57605 0.04557 3 1PY 0.11104 0.16907 0.21654 0.02114 -0.35031 4 1PZ -0.41737 -0.41335 -0.49292 0.12148 -0.20159 5 2 H 1S -0.06049 0.04689 -0.06035 -0.05916 0.39792 6 3 C 1S 0.02270 -0.02403 0.03305 0.00373 -0.08215 7 1PX 0.07045 -0.07667 -0.10639 0.13601 0.01761 8 1PY 0.23481 -0.23132 -0.13218 0.00105 -0.29766 9 1PZ -0.49374 0.48046 0.40994 0.03074 -0.09044 10 4 H 1S -0.01050 0.00730 -0.01037 -0.21665 0.08807 11 5 H 1S -0.00845 -0.00150 0.00267 0.09538 -0.25144 12 6 C 1S -0.00547 -0.00909 -0.00687 0.27197 -0.03591 13 1PX -0.07252 0.08613 -0.09155 0.57603 -0.04555 14 1PY 0.11089 -0.16895 0.21643 -0.02112 -0.35045 15 1PZ 0.41736 -0.41338 0.49300 0.12152 0.20151 16 7 H 1S -0.06047 -0.04691 -0.06026 0.05920 0.39816 17 8 C 1S 0.02270 0.02400 0.03310 -0.00376 -0.08205 18 1PX -0.07009 -0.07640 0.10619 0.13603 -0.01758 19 1PY 0.23475 0.23125 -0.13211 -0.00116 -0.29766 20 1PZ 0.49376 0.48051 -0.41005 0.03057 0.09041 21 9 H 1S -0.00844 0.00151 0.00268 -0.09540 -0.25152 22 10 H 1S -0.01055 -0.00726 -0.01046 0.21668 0.08801 16 17 18 19 20 V V V V V Eigenvalues -- 0.21086 0.21447 0.21753 0.23287 0.23335 1 1 C 1S -0.24402 0.39169 -0.26592 -0.04216 -0.23205 2 1PX 0.04890 0.15191 -0.17574 0.22279 -0.20444 3 1PY -0.29921 -0.22459 0.14664 0.12072 0.03927 4 1PZ -0.07904 -0.03241 0.04461 0.08852 -0.00866 5 2 H 1S 0.43645 -0.15182 0.10830 -0.15036 0.18339 6 3 C 1S 0.07879 -0.19109 0.09251 -0.17820 0.40683 7 1PX -0.07930 0.22734 -0.44253 -0.37088 0.11833 8 1PY -0.18387 -0.36018 0.12592 -0.07874 0.09149 9 1PZ -0.10823 -0.11555 -0.04503 -0.10401 0.05620 10 4 H 1S 0.04538 -0.02383 0.34980 0.46047 -0.39154 11 5 H 1S -0.30308 -0.13214 -0.13488 -0.08297 -0.15164 12 6 C 1S 0.24409 -0.39137 -0.26627 0.04314 -0.23188 13 1PX 0.04876 0.15172 0.17591 0.22192 0.20559 14 1PY 0.29909 0.22444 0.14699 -0.12099 0.03866 15 1PZ -0.07879 -0.03251 -0.04471 0.08843 0.00900 16 7 H 1S -0.43633 0.15162 0.10831 0.14964 0.18414 17 8 C 1S -0.07886 0.19093 0.09267 0.17605 0.40771 18 1PX -0.07946 0.22685 0.44284 -0.37035 -0.12015 19 1PY 0.18371 0.36011 0.12630 0.07864 0.09198 20 1PZ -0.10817 -0.11564 0.04468 -0.10364 -0.05662 21 9 H 1S 0.30302 0.13240 -0.13463 0.08407 -0.15119 22 10 H 1S -0.04545 0.02348 0.34987 -0.45849 -0.39378 21 22 V V Eigenvalues -- 0.23593 0.24263 1 1 C 1S -0.17953 -0.01386 2 1PX -0.11260 0.02107 3 1PY -0.15695 -0.28313 4 1PZ -0.10961 -0.08063 5 2 H 1S 0.27989 0.20757 6 3 C 1S -0.20127 -0.37805 7 1PX 0.07771 0.06614 8 1PY 0.30199 0.14934 9 1PZ 0.14614 0.06876 10 4 H 1S 0.02486 0.16917 11 5 H 1S 0.42462 0.40848 12 6 C 1S -0.17954 0.01374 13 1PX 0.11242 0.02110 14 1PY -0.15704 0.28309 15 1PZ 0.10949 -0.08051 16 7 H 1S 0.27986 -0.20742 17 8 C 1S -0.20160 0.37798 18 1PX -0.07750 0.06612 19 1PY 0.30201 -0.14920 20 1PZ -0.14601 0.06865 21 9 H 1S 0.42475 -0.40829 22 10 H 1S 0.02530 -0.16917 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10582 2 1PX 0.01168 0.97873 3 1PY 0.05839 0.02665 1.03796 4 1PZ 0.02505 0.00894 0.03118 0.99014 5 2 H 1S 0.56279 0.27262 0.68009 0.32819 0.85878 6 3 C 1S 0.32543 0.30050 -0.39590 -0.09598 -0.00797 7 1PX -0.32354 -0.11410 0.40513 -0.05712 0.00463 8 1PY 0.38957 0.39590 -0.19069 -0.39965 -0.02166 9 1PZ 0.09239 -0.05591 -0.40262 0.79933 -0.01307 10 4 H 1S -0.01425 0.00118 0.00993 0.00280 -0.02234 11 5 H 1S 0.00428 -0.01145 0.01453 0.00342 0.08889 12 6 C 1S 0.26149 -0.46083 -0.02303 -0.10667 -0.02063 13 1PX 0.46085 -0.63703 -0.02249 -0.18320 -0.02969 14 1PY -0.02301 0.02246 0.09262 0.01957 0.01344 15 1PZ 0.10657 -0.18308 -0.01960 0.18094 0.01628 16 7 H 1S -0.02062 0.02968 0.01344 -0.01625 -0.00239 17 8 C 1S -0.00452 0.01082 0.00785 0.00460 0.03268 18 1PX -0.01840 0.02878 -0.00178 0.02119 0.04101 19 1PY 0.00049 0.00662 -0.01073 0.01214 0.00354 20 1PZ -0.01516 -0.00264 -0.03012 -0.01013 -0.07042 21 9 H 1S -0.01915 0.02847 0.00014 0.00393 0.00638 22 10 H 1S 0.05262 -0.07809 -0.00601 -0.01774 -0.01135 6 7 8 9 10 6 3 C 1S 1.11917 7 1PX 0.03931 1.09644 8 1PY -0.05129 0.04590 1.06590 9 1PZ -0.00985 0.02899 0.02959 1.04965 10 4 H 1S 0.55676 0.79035 0.04356 0.17582 0.85117 11 5 H 1S 0.55354 -0.26980 -0.68634 -0.34088 -0.00039 12 6 C 1S -0.00453 0.01839 0.00048 0.01518 0.05261 13 1PX -0.01082 0.02877 -0.00664 -0.00259 0.07809 14 1PY 0.00785 0.00177 -0.01072 0.03010 -0.00601 15 1PZ -0.00460 0.02117 -0.01214 -0.01013 0.01771 16 7 H 1S 0.03269 -0.04105 0.00355 0.07037 -0.01135 17 8 C 1S -0.01058 0.01276 0.01821 -0.03167 0.00385 18 1PX -0.01274 0.00770 -0.00464 -0.00006 0.00205 19 1PY 0.01820 0.00470 0.04773 -0.09504 -0.00700 20 1PZ 0.03167 0.00004 0.09505 -0.13915 -0.01001 21 9 H 1S 0.00229 -0.00956 -0.00111 0.00727 -0.00279 22 10 H 1S 0.00386 -0.00205 -0.00700 0.01001 0.00861 11 12 13 14 15 11 5 H 1S 0.84623 12 6 C 1S -0.01915 1.10581 13 1PX -0.02848 -0.01168 0.97875 14 1PY 0.00014 0.05837 -0.02668 1.03797 15 1PZ -0.00393 -0.02508 0.00894 -0.03117 0.99012 16 7 H 1S 0.00638 0.56276 -0.27276 0.68020 -0.32790 17 8 C 1S 0.00229 0.32545 -0.30047 -0.39591 0.09599 18 1PX 0.00956 0.32358 -0.11418 -0.40494 -0.05673 19 1PY -0.00111 0.38951 -0.39576 -0.19077 0.39963 20 1PZ -0.00727 -0.09258 -0.05570 0.40257 0.79952 21 9 H 1S 0.01498 0.00428 0.01144 0.01453 -0.00342 22 10 H 1S -0.00279 -0.01425 -0.00119 0.00993 -0.00277 16 17 18 19 20 16 7 H 1S 0.85879 17 8 C 1S -0.00797 1.11917 18 1PX -0.00464 -0.03931 1.09644 19 1PY -0.02165 -0.05129 -0.04591 1.06594 20 1PZ 0.01311 0.00986 0.02898 -0.02955 1.04962 21 9 H 1S 0.08890 0.55354 0.26986 -0.68643 0.34066 22 10 H 1S -0.02234 0.55676 -0.79043 0.04369 -0.17544 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00039 0.85117 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10582 2 1PX 0.00000 0.97873 3 1PY 0.00000 0.00000 1.03796 4 1PZ 0.00000 0.00000 0.00000 0.99014 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 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 C 1S 1.11917 7 1PX 0.00000 1.09644 8 1PY 0.00000 0.00000 1.06590 9 1PZ 0.00000 0.00000 0.00000 1.04965 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85117 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 0.84623 12 6 C 1S 0.00000 1.10581 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 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 0.85879 17 8 C 1S 0.00000 1.11917 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06594 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04962 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 1.10582 2 1PX 0.97873 3 1PY 1.03796 4 1PZ 0.99014 5 2 H 1S 0.85878 6 3 C 1S 1.11917 7 1PX 1.09644 8 1PY 1.06590 9 1PZ 1.04965 10 4 H 1S 0.85117 11 5 H 1S 0.84623 12 6 C 1S 1.10581 13 1PX 0.97875 14 1PY 1.03797 15 1PZ 0.99012 16 7 H 1S 0.85879 17 8 C 1S 1.11917 18 1PX 1.09644 19 1PY 1.06594 20 1PZ 1.04962 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 4.112653 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331160 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851172 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846234 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112648 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858786 0.000000 0.000000 0.000000 8 C 0.000000 4.331165 0.000000 0.000000 9 H 0.000000 0.000000 0.846233 0.000000 10 H 0.000000 0.000000 0.000000 0.851169 Mulliken charges: 1 1 C -0.112653 2 H 0.141220 3 C -0.331160 4 H 0.148828 5 H 0.153766 6 C -0.112648 7 H 0.141214 8 C -0.331165 9 H 0.153767 10 H 0.148831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028567 3 C -0.028566 6 C 0.028565 8 C -0.028567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1420 Z= 0.0007 Tot= 0.1420 N-N= 7.060973429604D+01 E-N=-1.143393739932D+02 KE=-1.311247751026D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034309 -1.013618 2 O -0.942044 -0.919971 3 O -0.802856 -0.789274 4 O -0.683203 -0.673645 5 O -0.614195 -0.577663 6 O -0.544845 -0.475379 7 O -0.536741 -0.498286 8 O -0.471896 -0.460913 9 O -0.434970 -0.423348 10 O -0.413266 -0.383700 11 O -0.359030 -0.340442 12 V 0.019456 -0.241433 13 V 0.063562 -0.213497 14 V 0.159974 -0.164520 15 V 0.195778 -0.190073 16 V 0.210857 -0.215431 17 V 0.214472 -0.145410 18 V 0.217528 -0.160826 19 V 0.232867 -0.178367 20 V 0.233349 -0.205555 21 V 0.235926 -0.192278 22 V 0.242630 -0.195053 Total kinetic energy from orbitals=-1.311247751026D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C4H6|MW4015|17-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.89336384,0.8021711342,-0.09505740 04|H,-1.7066978577,1.3610495073,0.8262101544|C,-2.5639142026,1.3424203 188,-1.1131715499|H,-2.9587191944,2.3476339263,-1.0958056934|H,-2.7732 139568,0.817715904,-2.0349402711|C,-1.36095204,-0.5688423935,-0.091704 2849|H,-1.530350098,-1.1164373486,0.8396576816|C,-0.7087310792,-1.1212 878933,-1.1151327476|H,-0.5164285818,-0.6078309406,-2.0468916645|H,-0. 3129901895,-2.1260231346,-1.0925797242||Version=EM64W-G09RevD.01|State =1-A|HF=0.0464524|RMSD=5.138e-009|RMSF=4.600e-005|Dipole=0.0007528,0.0 004278,0.0558774|PG=C01 [X(C4H6)]||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 11:18:20 2017. 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: "H:\y3com\E1 with Jmo\optimisediene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.89336384,0.8021711342,-0.0950574004 H,0,-1.7066978577,1.3610495073,0.8262101544 C,0,-2.5639142026,1.3424203188,-1.1131715499 H,0,-2.9587191944,2.3476339263,-1.0958056934 H,0,-2.7732139568,0.817715904,-2.0349402711 C,0,-1.36095204,-0.5688423935,-0.0917042849 H,0,-1.530350098,-1.1164373486,0.8396576816 C,0,-0.7087310792,-1.1212878933,-1.1151327476 H,0,-0.5164285818,-0.6078309406,-2.0468916645 H,0,-0.3129901895,-2.1260231346,-1.0925797242 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3334 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4708 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0801 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0936 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4663 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.3734 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.1564 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.2709 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.4846 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.2431 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.3701 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 124.1613 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4642 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4858 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2704 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2424 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0273 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.5254 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.2681 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -0.2846 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 43.1437 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -136.101 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -136.1454 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 44.6099 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) -0.315 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 179.2227 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.5084 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0293 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 -1.893364 0.802171 -0.095057 2 1 0 -1.706698 1.361050 0.826210 3 6 0 -2.563914 1.342420 -1.113172 4 1 0 -2.958719 2.347634 -1.095806 5 1 0 -2.773214 0.817716 -2.034940 6 6 0 -1.360952 -0.568842 -0.091704 7 1 0 -1.530350 -1.116437 0.839658 8 6 0 -0.708731 -1.121288 -1.115133 9 1 0 -0.516429 -0.607831 -2.046892 10 1 0 -0.312990 -2.126023 -1.092580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093583 0.000000 3 C 1.333440 2.120464 0.000000 4 H 2.127189 2.497008 1.080105 0.000000 5 H 2.130146 3.101427 1.081101 1.804726 0.000000 6 C 1.470766 2.164853 2.478596 3.473746 2.773661 7 H 2.164839 2.483792 3.305719 4.217351 3.680893 8 C 2.478629 3.305563 3.084083 4.134760 2.977897 9 H 2.773754 3.680753 2.977837 3.950205 2.669346 10 H 3.473752 4.217090 4.134874 5.197451 3.950487 6 7 8 9 10 6 C 0.000000 7 H 1.093614 0.000000 8 C 1.333414 2.120445 0.000000 9 H 2.130140 3.101433 1.081107 0.000000 10 H 2.127155 2.496952 1.080098 1.804718 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719429 0.543190 0.152285 2 1 0 1.084944 1.469457 0.604339 3 6 0 1.538663 -0.477666 -0.102216 4 1 0 2.596049 -0.457812 0.117257 5 1 0 1.214137 -1.404432 -0.554505 6 6 0 -0.719426 0.543093 -0.152424 7 1 0 -1.085130 1.469571 -0.603966 8 6 0 -1.538636 -0.477711 0.102229 9 1 0 -1.214039 -1.404585 0.554263 10 1 0 -2.596137 -0.457637 -0.116633 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5206816 5.5929456 4.6166106 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.359523694514 1.026481229040 0.287776459640 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 2.050246808228 2.776870971979 1.142034264699 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.907651582993 -0.902658592086 -0.193159381726 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 4.905820828684 -0.865139649349 0.221584517264 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 H5 Shell 5 S 6 bf 11 - 11 2.294386329121 -2.653992670130 -1.047863520566 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 -1.359518731207 1.026297790481 -0.288038729593 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 -2.050598671300 2.777087318350 -1.141330093488 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 -2.907600726576 -0.902743132608 0.193183933267 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 -2.294201526559 -2.654280390557 1.047405311547 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 -4.905988686516 -0.864809349252 -0.220404168982 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 70.6097342960 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: "H:\y3com\E1 with Jmo\optimisediene.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=887849. 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) = 0.464524341797E-01 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -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=4.17D-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=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.79D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.44D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.94D-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=8.83D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.67 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 -- -1.03431 -0.94204 -0.80286 -0.68320 -0.61420 Alpha occ. eigenvalues -- -0.54484 -0.53674 -0.47190 -0.43497 -0.41327 Alpha occ. eigenvalues -- -0.35903 Alpha virt. eigenvalues -- 0.01946 0.06356 0.15997 0.19578 0.21086 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23335 0.23593 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03431 -0.94204 -0.80286 -0.68320 -0.61420 1 1 C 1S 0.50842 0.32408 -0.28396 -0.30962 -0.00232 2 1PX -0.05420 0.22630 0.23248 -0.14591 0.29105 3 1PY -0.08917 -0.10309 -0.23121 -0.13390 0.30518 4 1PZ -0.03966 -0.01364 -0.01219 -0.12974 0.11816 5 2 H 1S 0.18145 0.13804 -0.19867 -0.27759 0.26573 6 3 C 1S 0.36774 0.47758 0.37319 0.22772 0.04124 7 1PX -0.11685 -0.02860 0.10609 0.12960 0.34811 8 1PY 0.10335 0.09702 -0.13103 -0.29616 0.14086 9 1PZ 0.02205 0.02766 -0.01885 -0.11768 0.09469 10 4 H 1S 0.12214 0.21093 0.22893 0.17465 0.25325 11 5 H 1S 0.14529 0.17419 0.22761 0.26519 -0.14744 12 6 C 1S 0.50845 -0.32403 -0.28395 0.30963 -0.00232 13 1PX 0.05417 0.22634 -0.23245 -0.14589 -0.29113 14 1PY -0.08916 0.10308 -0.23123 0.13388 0.30521 15 1PZ 0.03972 -0.01368 0.01216 -0.12967 -0.11798 16 7 H 1S 0.18145 -0.13802 -0.19867 0.27755 0.26574 17 8 C 1S 0.36778 -0.47757 0.37317 -0.22773 0.04120 18 1PX 0.11685 -0.02858 -0.10609 0.12963 -0.34811 19 1PY 0.10337 -0.09702 -0.13103 0.29615 0.14099 20 1PZ -0.02205 0.02765 0.01887 -0.11771 -0.09453 21 9 H 1S 0.14530 -0.17418 0.22760 -0.26518 -0.14750 22 10 H 1S 0.12215 -0.21093 0.22891 -0.17468 0.25321 6 7 8 9 10 O O O O O Eigenvalues -- -0.54484 -0.53674 -0.47190 -0.43497 -0.41327 1 1 C 1S 0.00857 -0.05357 0.08171 -0.05076 -0.02571 2 1PX 0.31077 -0.04432 -0.06046 0.40051 -0.08536 3 1PY -0.30606 0.24154 0.20605 0.14856 -0.32711 4 1PZ -0.00009 0.24814 0.25026 0.11140 0.38930 5 2 H 1S -0.11269 0.17868 0.25708 0.23395 -0.14552 6 3 C 1S -0.01886 -0.01257 -0.01536 0.00803 0.04590 7 1PX -0.15639 0.44830 -0.19265 -0.31079 -0.14288 8 1PY 0.40260 -0.07186 -0.38446 -0.11601 -0.06692 9 1PZ 0.16572 0.15113 -0.08603 -0.12741 0.42743 10 4 H 1S -0.09512 0.32533 -0.17174 -0.27259 -0.01830 11 5 H 1S -0.27099 -0.09205 0.31062 0.21714 -0.04671 12 6 C 1S 0.00862 0.05353 -0.08176 -0.05077 0.02557 13 1PX -0.31076 -0.04403 -0.06048 -0.40047 -0.08565 14 1PY -0.30627 -0.24140 -0.20611 0.14836 0.32712 15 1PZ 0.00024 0.24804 0.25025 -0.11167 0.38936 16 7 H 1S -0.11283 -0.17859 -0.25706 0.23391 0.14570 17 8 C 1S -0.01886 0.01256 0.01535 0.00804 -0.04592 18 1PX 0.15671 0.44831 -0.19255 0.31097 -0.14240 19 1PY 0.40263 0.07144 0.38448 -0.11621 0.06685 20 1PZ -0.16567 0.15102 -0.08582 0.12687 0.42767 21 9 H 1S -0.27093 0.09226 -0.31057 0.21715 0.04687 22 10 H 1S -0.09535 -0.32530 0.17166 -0.27263 0.01805 11 12 13 14 15 O V V V V Eigenvalues -- -0.35903 0.01946 0.06356 0.15997 0.19578 1 1 C 1S -0.00543 0.00914 -0.00667 -0.27196 -0.03569 2 1PX 0.07263 0.08627 0.09151 0.57605 0.04557 3 1PY 0.11104 0.16907 0.21654 0.02114 -0.35031 4 1PZ -0.41737 -0.41335 -0.49292 0.12148 -0.20159 5 2 H 1S -0.06049 0.04689 -0.06035 -0.05916 0.39792 6 3 C 1S 0.02270 -0.02403 0.03305 0.00373 -0.08215 7 1PX 0.07045 -0.07667 -0.10639 0.13601 0.01761 8 1PY 0.23481 -0.23132 -0.13218 0.00105 -0.29766 9 1PZ -0.49374 0.48046 0.40994 0.03074 -0.09044 10 4 H 1S -0.01050 0.00730 -0.01037 -0.21665 0.08807 11 5 H 1S -0.00845 -0.00150 0.00267 0.09538 -0.25144 12 6 C 1S -0.00547 -0.00909 -0.00687 0.27197 -0.03591 13 1PX -0.07252 0.08613 -0.09155 0.57603 -0.04555 14 1PY 0.11089 -0.16895 0.21643 -0.02112 -0.35045 15 1PZ 0.41736 -0.41338 0.49300 0.12152 0.20151 16 7 H 1S -0.06047 -0.04691 -0.06026 0.05920 0.39816 17 8 C 1S 0.02270 0.02400 0.03310 -0.00376 -0.08205 18 1PX -0.07009 -0.07640 0.10619 0.13603 -0.01758 19 1PY 0.23475 0.23125 -0.13211 -0.00116 -0.29766 20 1PZ 0.49376 0.48051 -0.41005 0.03057 0.09041 21 9 H 1S -0.00844 0.00151 0.00268 -0.09540 -0.25152 22 10 H 1S -0.01055 -0.00726 -0.01046 0.21668 0.08801 16 17 18 19 20 V V V V V Eigenvalues -- 0.21086 0.21447 0.21753 0.23287 0.23335 1 1 C 1S -0.24402 0.39169 -0.26592 -0.04216 -0.23205 2 1PX 0.04890 0.15191 -0.17574 0.22279 -0.20444 3 1PY -0.29921 -0.22459 0.14664 0.12072 0.03927 4 1PZ -0.07904 -0.03241 0.04461 0.08852 -0.00866 5 2 H 1S 0.43645 -0.15182 0.10830 -0.15036 0.18339 6 3 C 1S 0.07879 -0.19109 0.09251 -0.17820 0.40683 7 1PX -0.07930 0.22734 -0.44253 -0.37088 0.11833 8 1PY -0.18387 -0.36018 0.12592 -0.07874 0.09149 9 1PZ -0.10823 -0.11555 -0.04503 -0.10401 0.05620 10 4 H 1S 0.04538 -0.02383 0.34980 0.46047 -0.39154 11 5 H 1S -0.30308 -0.13214 -0.13488 -0.08297 -0.15164 12 6 C 1S 0.24409 -0.39137 -0.26627 0.04314 -0.23188 13 1PX 0.04876 0.15172 0.17591 0.22192 0.20559 14 1PY 0.29909 0.22444 0.14699 -0.12099 0.03866 15 1PZ -0.07879 -0.03251 -0.04471 0.08843 0.00900 16 7 H 1S -0.43633 0.15162 0.10831 0.14964 0.18414 17 8 C 1S -0.07886 0.19093 0.09267 0.17606 0.40771 18 1PX -0.07945 0.22685 0.44284 -0.37036 -0.12015 19 1PY 0.18371 0.36011 0.12630 0.07864 0.09198 20 1PZ -0.10817 -0.11564 0.04468 -0.10364 -0.05662 21 9 H 1S 0.30302 0.13240 -0.13463 0.08406 -0.15119 22 10 H 1S -0.04545 0.02348 0.34987 -0.45849 -0.39378 21 22 V V Eigenvalues -- 0.23593 0.24263 1 1 C 1S -0.17953 -0.01386 2 1PX -0.11260 0.02107 3 1PY -0.15695 -0.28313 4 1PZ -0.10961 -0.08063 5 2 H 1S 0.27989 0.20757 6 3 C 1S -0.20127 -0.37805 7 1PX 0.07771 0.06614 8 1PY 0.30199 0.14934 9 1PZ 0.14614 0.06876 10 4 H 1S 0.02486 0.16917 11 5 H 1S 0.42462 0.40848 12 6 C 1S -0.17954 0.01374 13 1PX 0.11242 0.02110 14 1PY -0.15704 0.28309 15 1PZ 0.10949 -0.08051 16 7 H 1S 0.27986 -0.20742 17 8 C 1S -0.20160 0.37798 18 1PX -0.07750 0.06612 19 1PY 0.30201 -0.14920 20 1PZ -0.14601 0.06865 21 9 H 1S 0.42475 -0.40829 22 10 H 1S 0.02530 -0.16917 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10582 2 1PX 0.01168 0.97873 3 1PY 0.05839 0.02665 1.03796 4 1PZ 0.02505 0.00894 0.03118 0.99014 5 2 H 1S 0.56279 0.27262 0.68009 0.32819 0.85878 6 3 C 1S 0.32543 0.30050 -0.39590 -0.09598 -0.00797 7 1PX -0.32354 -0.11410 0.40513 -0.05712 0.00463 8 1PY 0.38957 0.39590 -0.19069 -0.39965 -0.02166 9 1PZ 0.09239 -0.05591 -0.40262 0.79933 -0.01307 10 4 H 1S -0.01425 0.00118 0.00993 0.00280 -0.02234 11 5 H 1S 0.00428 -0.01145 0.01453 0.00342 0.08889 12 6 C 1S 0.26149 -0.46083 -0.02303 -0.10667 -0.02063 13 1PX 0.46085 -0.63703 -0.02249 -0.18320 -0.02969 14 1PY -0.02301 0.02246 0.09262 0.01957 0.01344 15 1PZ 0.10657 -0.18308 -0.01960 0.18094 0.01628 16 7 H 1S -0.02062 0.02968 0.01344 -0.01625 -0.00239 17 8 C 1S -0.00452 0.01082 0.00785 0.00460 0.03268 18 1PX -0.01840 0.02878 -0.00178 0.02119 0.04101 19 1PY 0.00049 0.00662 -0.01073 0.01214 0.00354 20 1PZ -0.01516 -0.00264 -0.03012 -0.01013 -0.07042 21 9 H 1S -0.01915 0.02847 0.00014 0.00393 0.00638 22 10 H 1S 0.05262 -0.07809 -0.00601 -0.01774 -0.01135 6 7 8 9 10 6 3 C 1S 1.11917 7 1PX 0.03931 1.09644 8 1PY -0.05129 0.04590 1.06590 9 1PZ -0.00985 0.02899 0.02959 1.04965 10 4 H 1S 0.55676 0.79035 0.04356 0.17582 0.85117 11 5 H 1S 0.55354 -0.26980 -0.68634 -0.34088 -0.00039 12 6 C 1S -0.00453 0.01839 0.00048 0.01518 0.05261 13 1PX -0.01082 0.02877 -0.00664 -0.00259 0.07809 14 1PY 0.00785 0.00177 -0.01072 0.03010 -0.00601 15 1PZ -0.00460 0.02117 -0.01214 -0.01013 0.01771 16 7 H 1S 0.03269 -0.04105 0.00355 0.07037 -0.01135 17 8 C 1S -0.01058 0.01276 0.01821 -0.03167 0.00385 18 1PX -0.01274 0.00770 -0.00464 -0.00006 0.00205 19 1PY 0.01820 0.00470 0.04773 -0.09504 -0.00700 20 1PZ 0.03167 0.00004 0.09505 -0.13915 -0.01001 21 9 H 1S 0.00229 -0.00956 -0.00111 0.00727 -0.00279 22 10 H 1S 0.00386 -0.00205 -0.00700 0.01001 0.00861 11 12 13 14 15 11 5 H 1S 0.84623 12 6 C 1S -0.01915 1.10581 13 1PX -0.02848 -0.01168 0.97875 14 1PY 0.00014 0.05837 -0.02668 1.03797 15 1PZ -0.00393 -0.02508 0.00894 -0.03117 0.99012 16 7 H 1S 0.00638 0.56276 -0.27276 0.68020 -0.32790 17 8 C 1S 0.00229 0.32545 -0.30047 -0.39591 0.09599 18 1PX 0.00956 0.32358 -0.11418 -0.40494 -0.05673 19 1PY -0.00111 0.38951 -0.39576 -0.19077 0.39963 20 1PZ -0.00727 -0.09258 -0.05570 0.40257 0.79952 21 9 H 1S 0.01498 0.00428 0.01144 0.01453 -0.00342 22 10 H 1S -0.00279 -0.01425 -0.00119 0.00993 -0.00277 16 17 18 19 20 16 7 H 1S 0.85879 17 8 C 1S -0.00797 1.11917 18 1PX -0.00464 -0.03931 1.09644 19 1PY -0.02165 -0.05129 -0.04591 1.06594 20 1PZ 0.01311 0.00986 0.02898 -0.02955 1.04962 21 9 H 1S 0.08890 0.55354 0.26986 -0.68643 0.34066 22 10 H 1S -0.02234 0.55676 -0.79043 0.04369 -0.17544 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00039 0.85117 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10582 2 1PX 0.00000 0.97873 3 1PY 0.00000 0.00000 1.03796 4 1PZ 0.00000 0.00000 0.00000 0.99014 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85878 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 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 C 1S 1.11917 7 1PX 0.00000 1.09644 8 1PY 0.00000 0.00000 1.06590 9 1PZ 0.00000 0.00000 0.00000 1.04965 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85117 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 0.84623 12 6 C 1S 0.00000 1.10581 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 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 0.85879 17 8 C 1S 0.00000 1.11917 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06594 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04962 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 1.10582 2 1PX 0.97873 3 1PY 1.03796 4 1PZ 0.99014 5 2 H 1S 0.85878 6 3 C 1S 1.11917 7 1PX 1.09644 8 1PY 1.06590 9 1PZ 1.04965 10 4 H 1S 0.85117 11 5 H 1S 0.84623 12 6 C 1S 1.10581 13 1PX 0.97875 14 1PY 1.03797 15 1PZ 0.99012 16 7 H 1S 0.85879 17 8 C 1S 1.11917 18 1PX 1.09644 19 1PY 1.06594 20 1PZ 1.04962 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 4.112653 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331160 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851172 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846234 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112648 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858786 0.000000 0.000000 0.000000 8 C 0.000000 4.331165 0.000000 0.000000 9 H 0.000000 0.000000 0.846233 0.000000 10 H 0.000000 0.000000 0.000000 0.851169 Mulliken charges: 1 1 C -0.112653 2 H 0.141220 3 C -0.331160 4 H 0.148828 5 H 0.153766 6 C -0.112648 7 H 0.141214 8 C -0.331165 9 H 0.153767 10 H 0.148831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028567 3 C -0.028566 6 C 0.028565 8 C -0.028567 APT charges: 1 1 C -0.085328 2 H 0.149115 3 C -0.427502 4 H 0.195524 5 H 0.168182 6 C -0.085312 7 H 0.149111 8 C -0.427511 9 H 0.168173 10 H 0.195532 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063787 3 C -0.063797 6 C 0.063799 8 C -0.063807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1420 Z= 0.0007 Tot= 0.1420 N-N= 7.060973429604D+01 E-N=-1.143393739940D+02 KE=-1.311247751047D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034309 -1.013618 2 O -0.942044 -0.919971 3 O -0.802856 -0.789274 4 O -0.683203 -0.673645 5 O -0.614195 -0.577663 6 O -0.544845 -0.475379 7 O -0.536741 -0.498286 8 O -0.471896 -0.460913 9 O -0.434970 -0.423348 10 O -0.413266 -0.383700 11 O -0.359030 -0.340442 12 V 0.019456 -0.241433 13 V 0.063562 -0.213497 14 V 0.159974 -0.164520 15 V 0.195778 -0.190073 16 V 0.210857 -0.215431 17 V 0.214472 -0.145410 18 V 0.217528 -0.160826 19 V 0.232867 -0.178367 20 V 0.233349 -0.205555 21 V 0.235926 -0.192278 22 V 0.242630 -0.195053 Total kinetic energy from orbitals=-1.311247751047D+01 Exact polarizability: 50.204 -0.003 36.594 -3.202 -0.001 11.226 Approx polarizability: 30.369 -0.001 29.161 -1.596 -0.001 7.189 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 --- -10.8593 -3.9018 -3.6345 0.0691 0.1553 0.1661 Low frequencies --- 75.9099 281.7672 430.8156 Diagonal vibrational polarizability: 1.8280592 3.0330985 5.6233091 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 -- 75.9022 281.7672 430.8153 Red. masses -- 1.6783 2.2358 1.3828 Frc consts -- 0.0057 0.1046 0.1512 IR Inten -- 0.1965 0.7360 7.4344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 2 1 -0.15 -0.17 0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 3 6 0.07 0.06 -0.08 0.20 0.05 0.02 0.04 -0.02 0.04 4 1 0.04 0.05 0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 5 1 0.17 0.18 -0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 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 -0.04 0.02 0.49 4 5 6 A A A Frequencies -- 601.5809 675.0063 915.2534 Red. masses -- 1.7113 1.3266 1.5075 Frc consts -- 0.3649 0.3561 0.7440 IR Inten -- 1.8381 0.5711 5.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 0.08 0.01 0.02 2 1 -0.02 0.12 0.07 -0.08 0.01 0.08 -0.02 0.06 -0.03 3 6 -0.05 0.03 0.02 -0.02 0.02 -0.01 0.12 0.01 0.03 4 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 5 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 -0.36 0.16 -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 0.02 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 -- 934.9199 972.5693 1038.5341 Red. masses -- 1.1658 1.3858 1.5471 Frc consts -- 0.6004 0.7723 0.9831 IR Inten -- 28.9554 4.8166 38.6497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 0.07 0.08 0.00 2 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 3 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 4 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 5 1 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 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 -- 1045.1429 1046.8405 1136.7475 Red. masses -- 1.3421 1.3379 1.6110 Frc consts -- 0.8638 0.8638 1.2265 IR Inten -- 18.1143 134.8819 0.0658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.11 0.06 0.09 2 1 0.02 0.00 -0.02 -0.02 -0.02 0.04 0.61 -0.11 0.00 3 6 -0.02 -0.04 0.11 0.03 0.05 -0.10 0.02 -0.05 -0.02 4 1 0.09 0.18 -0.43 -0.08 -0.21 0.42 0.04 0.03 -0.01 5 1 0.09 0.19 -0.46 -0.13 -0.18 0.46 0.27 -0.12 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 0.18 0.46 -0.27 -0.12 0.00 10 1 -0.09 0.18 0.43 -0.07 0.21 0.42 -0.04 0.03 0.01 13 14 15 A A A Frequencies -- 1259.2002 1285.7753 1328.5484 Red. masses -- 1.1426 1.3865 1.0873 Frc consts -- 1.0675 1.3505 1.1307 IR Inten -- 0.3128 0.2101 10.9374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 2 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 3 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 4 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 5 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 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 0.14 0.04 10 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 16 17 18 A A A Frequencies -- 1350.4498 1778.3811 1789.5287 Red. masses -- 1.2728 8.4051 9.0926 Frc consts -- 1.3676 15.6618 17.1560 IR Inten -- 24.4770 2.3437 0.9397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 2 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 3 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.28 -0.07 4 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 5 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.10 -0.18 -0.08 6 6 0.08 0.00 0.02 0.27 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 -- 2721.7177 2723.7131 2746.9454 Red. masses -- 1.0806 1.0835 1.0825 Frc consts -- 4.7163 4.7358 4.8128 IR Inten -- 35.3017 0.1034 72.7849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.04 -0.02 2 1 0.13 0.32 0.16 -0.11 -0.29 -0.14 0.19 0.50 0.24 3 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 -0.03 -0.02 -0.01 4 1 -0.39 0.02 -0.07 0.43 -0.02 0.08 0.29 -0.01 0.05 5 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 0.05 0.21 0.10 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 0.11 -0.29 0.14 0.19 -0.51 0.25 8 6 0.04 -0.03 0.02 0.04 -0.03 0.02 -0.03 0.02 -0.01 9 1 -0.11 0.39 -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 0.29 0.01 0.05 22 23 24 A A A Frequencies -- 2753.0328 2784.7471 2790.7773 Red. masses -- 1.0851 1.0550 1.0545 Frc consts -- 4.8456 4.8204 4.8388 IR Inten -- 128.1942 140.8496 74.8061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.21 0.53 0.26 0.01 0.04 0.02 0.00 -0.02 -0.01 3 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 -0.03 0.04 0.01 4 1 0.24 -0.01 0.04 -0.49 -0.01 -0.10 0.49 0.01 0.10 5 1 0.05 0.20 0.09 0.15 0.43 0.21 -0.15 -0.43 -0.21 6 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.20 0.53 -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 -0.42 0.21 0.15 -0.43 0.21 10 1 -0.24 -0.01 -0.04 -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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 -- 83.86078 322.68170 390.92342 X 0.99998 -0.00001 0.00660 Y 0.00001 1.00000 0.00002 Z -0.00660 -0.00002 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03283 0.26842 0.22156 Rotational constants (GHZ): 21.52068 5.59295 4.61661 Zero-point vibrational energy 206163.8 (Joules/Mol) 49.27433 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.21 405.40 619.85 865.54 971.18 (Kelvin) 1316.84 1345.14 1399.31 1494.22 1503.73 1506.17 1635.52 1811.71 1849.94 1911.48 1942.99 2558.69 2574.73 3915.94 3918.81 3952.24 3961.00 4006.62 4015.30 Zero-point correction= 0.078524 (Hartree/Particle) Thermal correction to Energy= 0.083446 Thermal correction to Enthalpy= 0.084390 Thermal correction to Gibbs Free Energy= 0.051284 Sum of electronic and zero-point Energies= 0.124976 Sum of electronic and thermal Energies= 0.129898 Sum of electronic and thermal Enthalpies= 0.130842 Sum of electronic and thermal Free Energies= 0.097737 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.363 16.173 69.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.585 10.211 7.918 Vibration 1 0.599 1.965 3.994 Vibration 2 0.681 1.707 1.523 Vibration 3 0.792 1.403 0.856 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.257555D-23 -23.589131 -54.315981 Total V=0 0.338191D+13 12.529162 28.849461 Vib (Bot) 0.447918D-35 -35.348802 -81.393624 Vib (Bot) 1 0.271496D+01 0.433763 0.998776 Vib (Bot) 2 0.681705D+00 -0.166403 -0.383158 Vib (Bot) 3 0.404182D+00 -0.393423 -0.905889 Vib (Bot) 4 0.247809D+00 -0.605884 -1.395098 Vib (V=0) 0.588153D+01 0.769491 1.771818 Vib (V=0) 1 0.326061D+01 0.513299 1.181915 Vib (V=0) 2 0.134541D+01 0.128855 0.296701 Vib (V=0) 3 0.114293D+01 0.058021 0.133598 Vib (V=0) 4 0.105804D+01 0.024502 0.056419 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368179D+05 4.566059 10.513739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026810 0.000026443 -0.000153340 2 1 -0.000019076 0.000024348 0.000106690 3 6 -0.000015928 -0.000002573 -0.000010179 4 1 0.000017338 0.000019011 0.000029673 5 1 0.000000546 -0.000052082 0.000009672 6 6 -0.000017142 -0.000012513 -0.000069337 7 1 0.000006483 -0.000027118 0.000090049 8 6 0.000034971 0.000003302 -0.000036141 9 1 -0.000005496 0.000049948 0.000009177 10 1 -0.000028507 -0.000028765 0.000023736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153340 RMS 0.000046000 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099066 RMS 0.000034353 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 --- 0.00091 0.01926 0.02098 0.02548 0.02713 Eigenvalues --- 0.04656 0.04740 0.08558 0.08610 0.10477 Eigenvalues --- 0.10536 0.10950 0.11246 0.13351 0.14002 Eigenvalues --- 0.26894 0.26927 0.27518 0.27656 0.28100 Eigenvalues --- 0.28167 0.42692 0.77717 0.78878 Angle between quadratic step and forces= 61.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075970 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06657 0.00010 0.00000 0.00035 0.00035 2.06692 R2 2.51984 -0.00004 0.00000 -0.00002 -0.00002 2.51982 R3 2.77934 0.00001 0.00000 0.00004 0.00004 2.77938 R4 2.04110 0.00001 0.00000 0.00002 0.00002 2.04113 R5 2.04298 0.00002 0.00000 0.00007 0.00007 2.04305 R6 2.06663 0.00009 0.00000 0.00029 0.00029 2.06692 R7 2.51979 -0.00001 0.00000 0.00003 0.00003 2.51982 R8 2.04300 0.00001 0.00000 0.00006 0.00006 2.04305 R9 2.04109 0.00002 0.00000 0.00004 0.00004 2.04113 A1 2.11999 0.00003 0.00000 0.00015 0.00015 2.12013 A2 1.99619 0.00000 0.00000 -0.00002 -0.00002 1.99617 A3 2.16694 -0.00003 0.00000 -0.00014 -0.00014 2.16680 A4 2.15148 -0.00002 0.00000 -0.00022 -0.00022 2.15126 A5 2.15521 -0.00004 0.00000 -0.00039 -0.00039 2.15483 A6 1.97647 0.00006 0.00000 0.00061 0.00061 1.97708 A7 1.99614 0.00001 0.00000 0.00004 0.00004 1.99617 A8 2.16702 -0.00005 0.00000 -0.00023 -0.00023 2.16680 A9 2.11995 0.00003 0.00000 0.00018 0.00018 2.12013 A10 2.15523 -0.00004 0.00000 -0.00041 -0.00041 2.15483 A11 2.15147 -0.00002 0.00000 -0.00021 -0.00021 2.15126 A12 1.97645 0.00006 0.00000 0.00062 0.00062 1.97708 D1 0.00048 0.00002 0.00000 0.00126 0.00126 0.00174 D2 -3.13331 0.00003 0.00000 0.00128 0.00128 -3.13203 D3 3.12882 -0.00001 0.00000 0.00011 0.00011 3.12893 D4 -0.00497 0.00000 0.00000 0.00013 0.00013 -0.00484 D5 0.75300 -0.00002 0.00000 -0.00199 -0.00199 0.75101 D6 -2.37541 -0.00001 0.00000 -0.00169 -0.00169 -2.37710 D7 -2.37619 0.00001 0.00000 -0.00092 -0.00092 -2.37710 D8 0.77859 0.00002 0.00000 -0.00062 -0.00062 0.77797 D9 -0.00550 0.00001 0.00000 0.00066 0.00066 -0.00484 D10 3.12803 0.00002 0.00000 0.00091 0.00091 3.12893 D11 -3.13301 0.00002 0.00000 0.00098 0.00098 -3.13203 D12 0.00051 0.00003 0.00000 0.00123 0.00123 0.00174 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001806 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-1.900146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C4H6|MW4015|17-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.89336384,0.8021711342,-0.0950574004|H,-1.7066 978577,1.3610495073,0.8262101544|C,-2.5639142026,1.3424203188,-1.11317 15499|H,-2.9587191944,2.3476339263,-1.0958056934|H,-2.7732139568,0.817 715904,-2.0349402711|C,-1.36095204,-0.5688423935,-0.0917042849|H,-1.53 0350098,-1.1164373486,0.8396576816|C,-0.7087310792,-1.1212878933,-1.11 51327476|H,-0.5164285818,-0.6078309406,-2.0468916645|H,-0.3129901895,- 2.1260231346,-1.0925797242||Version=EM64W-G09RevD.01|State=1-A|HF=0.04 64524|RMSD=9.330e-010|RMSF=4.600e-005|ZeroPoint=0.0785236|Thermal=0.08 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02851,0.00002877,-0.00002374|||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU 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 Fri Nov 17 11:18:26 2017.