Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6568. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.15953 2.14462 -0.00168 C -0.85713 0.93641 -0.00068 H -0.70965 3.0969 -0.00263 H -1.95673 0.93659 -0.00086 C 1.2423 2.14065 0.13957 H 1.63872 2.62561 1.00707 H 1.46318 2.72596 -0.72849 C 1.93295 0.93619 0. H 2.63499 0.88726 0.80601 H 2.46025 0.98802 -0.92961 C 1.23542 -0.27157 0. H 1.45321 -0.75375 0.93003 H 1.62929 -0.85562 -0.80539 C -0.15262 -0.27568 -0.14071 H -0.54975 -0.75922 0.72726 H -0.37355 -0.86197 -1.0081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,3) 1.0998 estimate D2E/DX2 ! ! R3 R(1,5) 1.4089 estimate D2E/DX2 ! ! R4 R(2,4) 1.0996 estimate D2E/DX2 ! ! R5 R(2,14) 1.4089 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.3954 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.3947 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.3952 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.984 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.6693 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.0147 estimate D2E/DX2 ! ! A4 A(1,2,4) 119.992 estimate D2E/DX2 ! ! A5 A(1,2,14) 119.6648 estimate D2E/DX2 ! ! A6 A(4,2,14) 120.0101 estimate D2E/DX2 ! ! A7 A(1,5,6) 116.6554 estimate D2E/DX2 ! ! A8 A(1,5,7) 97.0375 estimate D2E/DX2 ! ! A9 A(1,5,8) 119.0025 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 106.794 estimate D2E/DX2 ! ! A12 A(7,5,8) 106.7888 estimate D2E/DX2 ! ! A13 A(5,8,9) 106.7894 estimate D2E/DX2 ! ! A14 A(5,8,10) 106.7975 estimate D2E/DX2 ! ! A15 A(5,8,11) 119.9942 estimate D2E/DX2 ! ! A16 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A17 A(9,8,11) 106.771 estimate D2E/DX2 ! ! A18 A(10,8,11) 106.7628 estimate D2E/DX2 ! ! A19 A(8,11,12) 106.7639 estimate D2E/DX2 ! ! A20 A(8,11,13) 106.7723 estimate D2E/DX2 ! ! A21 A(8,11,14) 120.0086 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,14) 106.7889 estimate D2E/DX2 ! ! A24 A(13,11,14) 106.7805 estimate D2E/DX2 ! ! A25 A(2,14,11) 119.0068 estimate D2E/DX2 ! ! A26 A(2,14,15) 97.0401 estimate D2E/DX2 ! ! A27 A(2,14,16) 116.6606 estimate D2E/DX2 ! ! A28 A(11,14,15) 106.7845 estimate D2E/DX2 ! ! A29 A(11,14,16) 106.7859 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0007 estimate D2E/DX2 ! ! D2 D(3,1,2,14) 173.3751 estimate D2E/DX2 ! ! D3 D(5,1,2,4) 173.3856 estimate D2E/DX2 ! ! D4 D(5,1,2,14) -13.2401 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -117.2129 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 126.8254 estimate D2E/DX2 ! ! D7 D(2,1,5,8) 13.172 estimate D2E/DX2 ! ! D8 D(3,1,5,6) 56.1699 estimate D2E/DX2 ! ! D9 D(3,1,5,7) -59.7918 estimate D2E/DX2 ! ! D10 D(3,1,5,8) -173.4451 estimate D2E/DX2 ! ! D11 D(1,2,14,11) 13.1709 estimate D2E/DX2 ! ! D12 D(1,2,14,15) 126.8224 estimate D2E/DX2 ! ! D13 D(1,2,14,16) -117.2122 estimate D2E/DX2 ! ! D14 D(4,2,14,11) -173.456 estimate D2E/DX2 ! ! D15 D(4,2,14,15) -59.8045 estimate D2E/DX2 ! ! D16 D(4,2,14,16) 56.1609 estimate D2E/DX2 ! ! D17 D(1,5,8,9) -134.645 estimate D2E/DX2 ! ! D18 D(1,5,8,10) 108.3047 estimate D2E/DX2 ! ! D19 D(1,5,8,11) -13.1682 estimate D2E/DX2 ! ! D20 D(6,5,8,9) 0.0318 estimate D2E/DX2 ! ! D21 D(6,5,8,10) -117.0184 estimate D2E/DX2 ! ! D22 D(6,5,8,11) 121.5087 estimate D2E/DX2 ! ! D23 D(7,5,8,9) 117.0801 estimate D2E/DX2 ! ! D24 D(7,5,8,10) 0.0298 estimate D2E/DX2 ! ! D25 D(7,5,8,11) -121.443 estimate D2E/DX2 ! ! D26 D(5,8,11,12) -108.1694 estimate D2E/DX2 ! ! D27 D(5,8,11,13) 134.8053 estimate D2E/DX2 ! ! D28 D(5,8,11,14) 13.32 estimate D2E/DX2 ! ! D29 D(9,8,11,12) 13.3165 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -103.7088 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 134.8059 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 130.3406 estimate D2E/DX2 ! ! D33 D(10,8,11,13) 13.3153 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -108.1699 estimate D2E/DX2 ! ! D35 D(8,11,14,2) -13.1695 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -121.4469 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 121.5109 estimate D2E/DX2 ! ! D38 D(12,11,14,2) 108.3076 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 0.0302 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -117.012 estimate D2E/DX2 ! ! D41 D(13,11,14,2) -134.6508 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 117.0718 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 0.0297 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159525 2.144617 -0.001678 2 6 0 -0.857126 0.936411 -0.000682 3 1 0 -0.709647 3.096898 -0.002631 4 1 0 -1.956730 0.936594 -0.000862 5 6 0 1.242301 2.140651 0.139569 6 1 0 1.638723 2.625612 1.007072 7 1 0 1.463181 2.725957 -0.728492 8 6 0 1.932954 0.936186 0.000000 9 1 0 2.634987 0.887264 0.806012 10 1 0 2.460249 0.988016 -0.929609 11 6 0 1.235416 -0.271565 0.000000 12 1 0 1.453213 -0.753748 0.930035 13 1 0 1.629292 -0.855615 -0.805386 14 6 0 -0.152624 -0.275678 -0.140712 15 1 0 -0.549754 -0.759217 0.727261 16 1 0 -0.373555 -0.861968 -1.008095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395138 0.000000 3 H 1.099761 2.165516 0.000000 4 H 2.165471 1.099604 2.494420 0.000000 5 C 1.408930 2.424348 2.178241 3.421005 0.000000 6 H 2.117223 3.177772 2.599318 4.098293 1.070000 7 H 1.870666 3.019273 2.320701 3.927729 1.070000 8 C 2.416356 2.790080 3.413506 3.889684 1.395427 9 H 3.169006 3.584414 4.089372 4.662333 1.988642 10 H 3.010315 3.445366 3.918534 4.513859 1.988744 11 C 2.789946 2.416183 3.889707 3.413128 2.416260 12 H 3.445218 3.010073 4.513901 3.918104 3.007800 13 H 3.584300 3.168782 4.662340 4.088866 3.165488 14 C 2.424294 1.408932 3.421053 2.178063 2.804107 15 H 3.019252 1.870704 3.927840 2.320673 3.459202 16 H 3.177772 2.117283 4.098357 2.599190 3.597755 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 1.988700 1.988635 0.000000 9 H 2.013658 2.666200 1.070000 0.000000 10 H 2.665963 2.013711 1.070000 1.747303 0.000000 11 C 3.093621 3.093173 1.394712 1.987798 1.987696 12 H 3.385324 3.854757 1.987710 2.026053 2.739733 13 H 3.924798 3.586246 1.987815 2.577917 2.026055 14 C 3.597752 3.459208 2.416205 3.165359 3.007721 15 H 4.040395 4.279902 3.093079 3.586039 3.854629 16 H 4.502596 4.040418 3.093476 3.924554 3.385121 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.395160 1.988407 1.988302 0.000000 15 H 1.988352 2.013212 2.665810 1.070000 0.000000 16 H 1.988370 2.665547 2.013089 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.696807 1.267888 -0.043377 2 6 0 -0.695630 1.268538 0.043389 3 1 0 1.245795 2.220208 -0.077648 4 1 0 -1.243797 2.221155 0.077473 5 6 0 1.401078 0.051508 0.054120 6 1 0 2.071395 -0.050048 0.881926 7 1 0 1.963920 0.153057 -0.850201 8 6 0 0.695482 -1.148467 -0.042880 9 1 0 1.052803 -1.781463 0.742319 10 1 0 0.946079 -1.578852 -0.989912 11 6 0 -0.696592 -1.147645 0.042866 12 1 0 -0.947715 -1.577705 0.989906 13 1 0 -1.054683 -1.780220 -0.742322 14 6 0 -1.400940 0.052756 -0.054099 15 1 0 -1.963684 0.154728 0.850235 16 1 0 -2.071351 -0.048332 -0.881885 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1603312 5.0416384 2.7227622 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.316774806055 2.395961897197 -0.081970353732 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 C2 Shell 2 SP 6 bf 5 - 8 -1.314549998810 2.397188664292 0.081993687829 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 H3 Shell 3 S 6 bf 9 - 9 2.354212198359 4.195584176876 -0.146733090062 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 H4 Shell 4 S 6 bf 10 - 10 -2.350435220570 4.197375191557 0.146402036122 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.647654347889 0.097336525562 0.102272143799 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 3.914368492728 -0.094576393341 1.666598472527 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.711271221828 0.289235899451 -1.606647372826 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 1.314270392997 -2.170288533704 -0.081031884347 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 1.989509141553 -3.366477857950 1.402779381153 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 1.787829616437 -2.983598420681 -1.870663372128 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 C11 Shell 11 SP 6 bf 23 - 26 -1.316367336035 -2.168734325336 0.081004273465 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 H12 Shell 12 S 6 bf 27 - 27 -1.790922517519 -2.981430616793 1.870650685397 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 H13 Shell 13 S 6 bf 28 - 28 -1.993062510039 -3.364127656818 -1.402785001751 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 C14 Shell 14 SP 6 bf 29 - 32 -2.647392144608 0.099695251086 -0.102233050441 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 H15 Shell 15 S 6 bf 33 - 33 -3.710824765675 0.292393344384 1.606711250652 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 H16 Shell 16 S 6 bf 34 - 34 -3.914286062027 -0.091334541273 -1.666521888524 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 150.9345794900 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.107324783642 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17727 -1.03124 -0.98010 -0.80821 -0.79075 Alpha occ. eigenvalues -- -0.65537 -0.63340 -0.57852 -0.56018 -0.53671 Alpha occ. eigenvalues -- -0.48975 -0.48598 -0.47658 -0.41565 -0.40860 Alpha occ. eigenvalues -- -0.39027 -0.32317 Alpha virt. eigenvalues -- 0.04880 0.16029 0.16137 0.18517 0.18848 Alpha virt. eigenvalues -- 0.19791 0.20092 0.21428 0.22406 0.22465 Alpha virt. eigenvalues -- 0.23118 0.23849 0.24276 0.24462 0.25705 Alpha virt. eigenvalues -- 0.26004 0.26531 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17727 -1.03124 -0.98010 -0.80821 -0.79075 1 1 C 1S 0.23123 0.18541 0.45700 -0.28014 0.30996 2 1PX -0.02768 0.13844 -0.08809 0.23827 0.21468 3 1PY -0.11104 -0.09370 -0.01313 -0.17861 -0.00577 4 1PZ 0.00567 -0.00014 0.01118 -0.00734 -0.00229 5 2 C 1S 0.23132 -0.18507 0.45710 -0.28117 -0.30901 6 1PX 0.02751 0.13858 0.08801 -0.23771 0.21554 7 1PY -0.11113 0.09348 -0.01323 -0.17835 0.00620 8 1PZ -0.00568 -0.00015 -0.01119 0.00735 -0.00231 9 3 H 1S 0.05918 0.07788 0.18182 -0.14922 0.19876 10 4 H 1S 0.05923 -0.07779 0.18191 -0.14987 -0.19830 11 5 C 1S 0.35013 0.45867 0.15789 0.31983 0.07675 12 1PX -0.09838 0.01125 -0.02240 0.16151 0.01690 13 1PY -0.05193 -0.02851 0.21096 -0.04183 0.33363 14 1PZ -0.01715 -0.02256 -0.01232 -0.00466 -0.01883 15 6 H 1S 0.12993 0.20444 0.05036 0.19868 0.01578 16 7 H 1S 0.14240 0.22020 0.08067 0.19055 0.06792 17 8 C 1S 0.43240 0.25101 -0.31051 -0.14687 -0.30471 18 1PX -0.06593 0.17755 0.09716 0.20792 -0.19032 19 1PY 0.07858 0.08913 0.12413 0.16637 0.04609 20 1PZ 0.00754 -0.00016 -0.00589 0.00092 -0.00351 21 9 H 1S 0.17050 0.11699 -0.16356 -0.08081 -0.18958 22 10 H 1S 0.17477 0.11674 -0.15096 -0.07521 -0.16862 23 11 C 1S 0.43263 -0.25076 -0.31044 -0.14589 0.30508 24 1PX 0.06585 0.17759 -0.09706 -0.20836 -0.18974 25 1PY 0.07858 -0.08928 0.12428 0.16645 -0.04644 26 1PZ -0.00754 -0.00017 0.00589 -0.00092 -0.00351 27 12 H 1S 0.17487 -0.11666 -0.15092 -0.07465 0.16881 28 13 H 1S 0.17061 -0.11691 -0.16353 -0.08019 0.18980 29 14 C 1S 0.35046 -0.45841 0.15799 0.31948 -0.07782 30 1PX 0.09834 0.01138 0.02259 -0.16148 0.01715 31 1PY -0.05210 0.02858 0.21100 -0.04275 -0.33355 32 1PZ 0.01717 -0.02254 0.01233 0.00461 -0.01886 33 15 H 1S 0.14254 -0.22009 0.08071 0.19028 -0.06856 34 16 H 1S 0.13007 -0.20436 0.05038 0.19857 -0.01643 6 7 8 9 10 O O O O O Eigenvalues -- -0.65537 -0.63340 -0.57852 -0.56018 -0.53671 1 1 C 1S -0.03404 -0.04746 -0.25964 0.01283 0.00334 2 1PX -0.01228 -0.16271 -0.14819 -0.21701 0.27080 3 1PY -0.01226 -0.32812 -0.18908 0.07795 -0.18619 4 1PZ 0.14026 0.01069 -0.00969 0.09126 0.05531 5 2 C 1S 0.03401 -0.04752 0.25959 0.01272 0.00324 6 1PX -0.01224 0.16244 -0.14803 0.21715 -0.27091 7 1PY 0.01216 -0.32838 0.18924 0.07765 -0.18602 8 1PZ 0.14030 -0.01072 -0.00978 -0.09114 -0.05525 9 3 H 1S -0.02965 -0.25850 -0.29628 -0.02336 -0.01712 10 4 H 1S 0.02956 -0.25861 0.29630 -0.02350 -0.01721 11 5 C 1S 0.06339 -0.00312 0.19262 0.02729 0.02127 12 1PX 0.03870 -0.33252 0.19752 -0.00333 0.01212 13 1PY -0.01896 -0.00812 -0.03776 -0.20688 0.35509 14 1PZ 0.32353 -0.02687 -0.04415 0.40616 0.23214 15 6 H 1S 0.20805 -0.15518 0.15350 0.24374 0.12625 16 7 H 1S -0.13629 -0.11582 0.18314 -0.23985 -0.10192 17 8 C 1S -0.05851 0.00361 -0.20119 -0.00704 -0.00606 18 1PX -0.00275 -0.16101 -0.09157 0.14167 -0.33403 19 1PY 0.01829 0.29212 0.17342 0.09272 -0.18276 20 1PZ 0.43615 -0.00422 -0.08614 0.22519 0.14734 21 9 H 1S 0.17600 -0.15783 -0.23070 0.10793 0.07197 22 10 H 1S -0.28350 -0.10723 -0.10404 -0.14656 -0.09946 23 11 C 1S 0.05853 0.00359 0.20123 -0.00716 -0.00605 24 1PX -0.00267 0.16137 -0.09152 -0.14149 0.33382 25 1PY -0.01821 0.29204 -0.17318 0.09298 -0.18310 26 1PZ 0.43631 0.00405 -0.08631 -0.22498 -0.14725 27 12 H 1S 0.28356 -0.10737 0.10386 -0.14653 -0.09941 28 13 H 1S -0.17613 -0.15782 0.23068 0.10770 0.07192 29 14 C 1S -0.06342 -0.00300 -0.19262 0.02735 0.02136 30 1PX 0.03884 0.33255 0.19764 0.00308 -0.01192 31 1PY 0.01895 -0.00838 0.03747 -0.20687 0.35507 32 1PZ 0.32377 0.02675 -0.04445 -0.40595 -0.23206 33 15 H 1S 0.13636 -0.11584 -0.18335 -0.23968 -0.10179 34 16 H 1S -0.20824 -0.15510 -0.15337 0.24368 0.12629 11 12 13 14 15 O O O O O Eigenvalues -- -0.48975 -0.48598 -0.47658 -0.41565 -0.40860 1 1 C 1S -0.06288 -0.02626 -0.05285 -0.01836 0.02833 2 1PX 0.27976 0.01849 -0.01506 0.01255 0.33076 3 1PY 0.29100 0.19347 0.22131 -0.30229 -0.06135 4 1PZ -0.01726 0.19528 -0.24689 0.06578 -0.00954 5 2 C 1S -0.06294 0.02628 0.05290 0.01847 0.02825 6 1PX -0.27945 0.01835 -0.01497 0.01136 -0.33086 7 1PY 0.29088 -0.19350 -0.22160 0.30201 -0.06233 8 1PZ 0.01700 0.19528 -0.24688 0.06577 0.00929 9 3 H 1S 0.26666 0.11614 0.11868 -0.23859 0.12138 10 4 H 1S 0.26637 -0.11618 -0.11894 0.23909 0.12037 11 5 C 1S 0.01418 -0.04275 -0.06849 -0.02583 -0.01583 12 1PX -0.05877 0.30896 0.37428 0.05399 -0.33211 13 1PY -0.14592 0.00555 -0.04847 0.37796 0.02688 14 1PZ 0.02024 0.28141 -0.22808 -0.01956 -0.02195 15 6 H 1S -0.00696 0.28288 0.01636 -0.01595 -0.19744 16 7 H 1S -0.03381 -0.06629 0.26683 0.04619 -0.14302 17 8 C 1S 0.07992 -0.02488 -0.04998 0.02383 0.00617 18 1PX -0.25941 -0.01679 0.00953 -0.02372 0.37700 19 1PY 0.33894 -0.16724 -0.17610 -0.37299 -0.00490 20 1PZ 0.02609 -0.26239 0.18429 0.01956 0.13836 21 9 H 1S -0.16847 -0.08320 0.16319 0.20595 0.19549 22 10 H 1S -0.13240 0.21094 -0.09095 0.12119 -0.01893 23 11 C 1S 0.07993 0.02487 0.04989 -0.02381 0.00628 24 1PX 0.25984 -0.01664 0.00942 -0.02493 -0.37690 25 1PY 0.33895 0.16712 0.17565 0.37300 -0.00609 26 1PZ -0.02591 -0.26223 0.18418 0.01908 -0.13848 27 12 H 1S -0.13238 -0.21079 0.09102 -0.12119 -0.01843 28 13 H 1S -0.16873 0.08315 -0.16289 -0.20520 0.19641 29 14 C 1S 0.01434 0.04274 0.06847 0.02575 -0.01598 30 1PX 0.05907 0.30888 0.37422 0.05511 0.33193 31 1PY -0.14594 -0.00572 0.04834 -0.37785 0.02819 32 1PZ -0.02041 0.28138 -0.22804 -0.01954 0.02211 33 15 H 1S -0.03401 0.06630 -0.26675 -0.04687 -0.14281 34 16 H 1S -0.00700 -0.28282 -0.01636 0.01513 -0.19759 16 17 18 19 20 O O V V V Eigenvalues -- -0.39027 -0.32317 0.04880 0.16029 0.16137 1 1 C 1S 0.01136 -0.04291 -0.03631 0.05124 -0.07021 2 1PX 0.10538 0.01871 -0.00477 0.25539 -0.07254 3 1PY -0.02570 0.08263 0.05818 -0.10806 0.23906 4 1PZ 0.07998 0.61013 0.68374 -0.00473 -0.05854 5 2 C 1S 0.01134 0.04294 -0.03635 -0.05243 -0.06924 6 1PX -0.10541 0.01857 0.00486 0.25672 0.06800 7 1PY -0.02568 -0.08260 0.05812 0.11219 0.23688 8 1PZ -0.08027 0.61013 -0.68373 -0.00363 0.05859 9 3 H 1S 0.03437 0.03564 -0.00777 -0.10886 -0.16605 10 4 H 1S 0.03431 -0.03563 -0.00774 0.10571 -0.16794 11 5 C 1S -0.00173 -0.00683 0.02117 -0.08164 -0.06094 12 1PX -0.08593 0.03614 0.00646 0.27338 0.08533 13 1PY 0.04258 -0.03900 0.02872 0.01064 0.43653 14 1PZ 0.25213 -0.22282 -0.03869 -0.02847 0.04289 15 6 H 1S 0.11179 -0.16158 -0.11700 -0.12602 -0.03292 16 7 H 1S -0.21236 0.17786 0.10289 -0.19719 0.00109 17 8 C 1S -0.00113 -0.00243 0.01059 -0.05934 0.07716 18 1PX 0.09790 0.01512 0.00680 0.49306 0.09214 19 1PY 0.00690 0.02485 0.01497 0.07686 0.36356 20 1PZ -0.42156 0.05527 0.01031 -0.02606 0.03128 21 9 H 1S -0.22922 0.02295 0.00983 -0.09428 0.17046 22 10 H 1S 0.33189 -0.05217 -0.00664 -0.10148 0.14119 23 11 C 1S -0.00112 0.00244 0.01059 0.06081 0.07590 24 1PX -0.09787 0.01506 -0.00677 0.49114 -0.10087 25 1PY 0.00690 -0.02485 0.01496 -0.07062 0.36480 26 1PZ 0.42166 0.05538 -0.01032 -0.02665 -0.03076 27 12 H 1S 0.33199 0.05226 -0.00663 0.10405 0.13929 28 13 H 1S -0.22920 -0.02301 0.00984 0.09740 0.16873 29 14 C 1S -0.00174 0.00683 0.02118 0.08039 -0.06234 30 1PX 0.08595 0.03619 -0.00642 0.27166 -0.08996 31 1PY 0.04261 0.03898 0.02874 -0.00281 0.43653 32 1PZ -0.25221 -0.22287 0.03868 -0.02925 -0.04233 33 15 H 1S -0.21240 -0.17791 0.10290 0.19720 -0.00263 34 16 H 1S 0.11182 0.16160 -0.11700 0.12544 -0.03531 21 22 23 24 25 V V V V V Eigenvalues -- 0.18517 0.18848 0.19791 0.20092 0.21428 1 1 C 1S 0.13137 0.19721 -0.08775 0.09026 0.02994 2 1PX 0.23400 0.12387 0.33167 -0.18445 0.00873 3 1PY -0.23441 -0.28210 -0.03002 -0.04797 -0.08618 4 1PZ 0.02618 0.05275 -0.02993 -0.00294 -0.06710 5 2 C 1S -0.13233 0.19654 0.08771 -0.09028 0.02996 6 1PX 0.23482 -0.12273 0.33169 -0.18439 -0.00878 7 1PY 0.23575 -0.28087 0.02999 0.04797 -0.08608 8 1PZ 0.02648 -0.05262 -0.02993 -0.00303 0.06710 9 3 H 1S -0.02272 0.03524 -0.08038 0.06518 0.03933 10 4 H 1S 0.02242 0.03551 0.08020 -0.06502 0.03926 11 5 C 1S 0.00185 -0.17164 -0.04079 0.04981 -0.02300 12 1PX -0.00214 0.43531 0.14156 -0.13581 0.10912 13 1PY -0.44711 -0.09649 -0.05016 -0.12468 -0.05195 14 1PZ -0.10781 -0.10353 0.14332 0.16251 0.36234 15 6 H 1S 0.07827 -0.07426 -0.19303 -0.10031 -0.34898 16 7 H 1S -0.08664 -0.24968 0.06936 0.20908 0.26374 17 8 C 1S -0.06714 0.10519 0.11936 -0.14674 0.01981 18 1PX -0.20164 0.04163 -0.23872 0.23916 0.02476 19 1PY -0.27838 0.20187 0.12180 -0.30404 0.00990 20 1PZ -0.08883 -0.00745 0.28023 0.19910 0.24614 21 9 H 1S 0.01650 0.04925 -0.15475 -0.33326 -0.20373 22 10 H 1S -0.12295 -0.00794 0.31373 0.11104 0.21203 23 11 C 1S 0.06656 0.10527 -0.11940 0.14671 0.01984 24 1PX -0.20109 -0.04283 -0.23881 0.23953 -0.02471 25 1PY 0.27771 0.20297 -0.12174 0.30404 0.01003 26 1PZ -0.08890 0.00706 0.28039 0.19930 -0.24578 27 12 H 1S 0.12315 -0.00745 -0.31393 -0.11108 0.21173 28 13 H 1S -0.01661 0.04906 0.15476 0.33363 -0.20338 29 14 C 1S -0.00093 -0.17151 0.04094 -0.04992 -0.02299 30 1PX 0.00033 -0.43524 0.14194 -0.13594 -0.10917 31 1PY 0.44767 -0.09397 0.05004 0.12486 -0.05179 32 1PZ -0.10835 0.10298 0.14345 0.16281 -0.36220 33 15 H 1S 0.08779 -0.24926 -0.06937 -0.20941 0.26359 34 16 H 1S -0.07803 -0.07470 0.19325 0.10047 -0.34886 26 27 28 29 30 V V V V V Eigenvalues -- 0.22406 0.22465 0.23118 0.23849 0.24276 1 1 C 1S -0.25051 -0.36541 0.32589 0.12943 -0.00595 2 1PX -0.18030 0.22912 -0.01806 -0.29693 0.00508 3 1PY -0.25434 -0.01989 0.17768 -0.31779 0.00216 4 1PZ 0.01179 -0.04915 -0.00989 0.01428 0.04966 5 2 C 1S -0.23970 0.37182 -0.32664 -0.12937 -0.00595 6 1PX 0.18594 0.22436 -0.01769 -0.29664 -0.00508 7 1PY -0.25269 0.02632 -0.17863 0.31842 0.00212 8 1PZ -0.01299 -0.04884 -0.00990 0.01429 -0.04967 9 3 H 1S 0.45748 0.18052 -0.36455 0.26873 0.00268 10 4 H 1S 0.45083 -0.19242 0.36609 -0.26907 0.00270 11 5 C 1S -0.11148 0.10929 -0.08017 0.03448 -0.06221 12 1PX -0.04454 -0.10737 0.02659 0.27988 -0.06063 13 1PY 0.04870 0.01917 -0.08148 -0.06513 0.01684 14 1PZ 0.01877 0.25397 0.25873 0.13361 -0.25572 15 6 H 1S 0.08102 -0.21363 -0.15828 -0.27253 0.24818 16 7 H 1S 0.10479 0.18173 0.25088 -0.04616 -0.12461 17 8 C 1S -0.14194 -0.02402 0.01057 0.00580 -0.05408 18 1PX -0.05526 0.04506 -0.03010 -0.09052 0.00175 19 1PY 0.13745 -0.09454 0.05323 0.12580 -0.00075 20 1PZ -0.03730 -0.20596 -0.15501 -0.04946 0.40620 21 9 H 1S 0.20965 0.10339 0.13447 0.12757 -0.24142 22 10 H 1S 0.11482 -0.20845 -0.11658 0.02584 0.34779 23 11 C 1S -0.14137 0.02781 -0.01137 -0.00526 -0.05411 24 1PX 0.05641 0.04366 -0.02981 -0.09093 -0.00178 25 1PY 0.13969 0.09089 -0.05259 -0.12604 -0.00070 26 1PZ 0.03238 -0.20695 -0.15488 -0.04959 -0.40614 27 12 H 1S 0.11978 0.20541 0.11722 -0.02620 0.34777 28 13 H 1S 0.20713 -0.10892 -0.13349 -0.12822 -0.24135 29 14 C 1S -0.11458 -0.10623 0.07946 -0.03397 -0.06227 30 1PX 0.04216 -0.10867 0.02701 0.27971 0.06065 31 1PY 0.04790 -0.02027 0.08138 0.06518 0.01678 32 1PZ -0.01292 0.25441 0.25853 0.13373 0.25570 33 15 H 1S 0.10106 -0.18459 -0.25013 0.04567 -0.12457 34 16 H 1S 0.08637 0.21130 0.15875 0.27222 0.24820 31 32 33 34 V V V V Eigenvalues -- 0.24462 0.25705 0.26004 0.26531 1 1 C 1S -0.21304 0.00709 -0.01119 -0.02470 2 1PX -0.18727 -0.08235 -0.01530 0.01635 3 1PY -0.00676 0.19858 0.08420 0.16477 4 1PZ -0.02115 -0.01147 -0.01495 -0.01008 5 2 C 1S -0.21335 -0.00731 -0.01108 0.02466 6 1PX 0.18773 -0.08232 0.01558 0.01622 7 1PY -0.00730 -0.19835 0.08382 -0.16521 8 1PZ 0.02117 -0.01140 0.01492 -0.01013 9 3 H 1S 0.21939 -0.09585 -0.03479 -0.08635 10 4 H 1S 0.22013 0.09600 -0.03457 0.08663 11 5 C 1S 0.26157 0.34111 0.35953 0.29841 12 1PX 0.11053 0.12192 0.07056 -0.03069 13 1PY 0.20207 0.06730 -0.10760 -0.07267 14 1PZ -0.06184 -0.03328 -0.02997 -0.03419 15 6 H 1S -0.15694 -0.22028 -0.23396 -0.14900 16 7 H 1S -0.24598 -0.24750 -0.24485 -0.17489 17 8 C 1S 0.22592 0.25568 -0.31281 -0.43090 18 1PX 0.11786 -0.11987 -0.19351 0.01920 19 1PY -0.12320 -0.20887 0.00594 -0.00031 20 1PZ 0.04308 -0.00238 0.01660 0.01161 21 9 H 1S -0.23777 -0.20020 0.21450 0.24350 22 10 H 1S -0.14575 -0.18681 0.22329 0.26010 23 11 C 1S 0.22600 -0.25614 -0.31036 0.43241 24 1PX -0.11777 -0.11932 0.19396 0.01825 25 1PY -0.12317 0.20894 0.00509 0.00036 26 1PZ -0.04310 -0.00241 -0.01653 0.01167 27 12 H 1S -0.14572 0.18713 0.22165 -0.26109 28 13 H 1S -0.23776 0.20049 0.21292 -0.24446 29 14 C 1S 0.26216 -0.34010 0.35897 -0.30001 30 1PX -0.11077 0.12158 -0.07095 -0.03045 31 1PY 0.20223 -0.06746 -0.10724 0.07334 32 1PZ 0.06189 -0.03322 0.02988 -0.03431 33 15 H 1S -0.24652 0.24676 -0.24454 0.17588 34 16 H 1S -0.15746 0.21955 -0.23373 0.14997 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10558 2 1PX 0.03157 0.99883 3 1PY 0.05911 0.03618 1.02250 4 1PZ -0.02282 0.01952 0.00233 1.02789 5 2 C 1S 0.28828 -0.49001 -0.00289 0.06703 1.10556 6 1PX 0.49002 -0.64440 0.01251 0.05514 -0.03151 7 1PY -0.00334 -0.01182 0.10522 -0.05285 0.05914 8 1PZ -0.06700 0.05521 0.05287 0.95389 0.02283 9 3 H 1S 0.57013 0.40681 0.68979 -0.01543 -0.01915 10 4 H 1S -0.01915 0.02292 0.00261 -0.00597 0.57017 11 5 C 1S 0.24980 0.20388 -0.38109 0.02856 0.00096 12 1PX -0.28971 -0.11438 0.36949 -0.02174 0.01297 13 1PY 0.42237 0.33234 -0.46665 0.03954 0.00026 14 1PZ 0.00991 0.00829 -0.00204 0.17865 -0.01037 15 6 H 1S -0.00157 -0.00295 0.00409 0.03510 0.01900 16 7 H 1S 0.02455 0.03354 -0.03049 -0.06366 0.03213 17 8 C 1S 0.00673 0.00876 -0.00337 -0.00087 -0.03048 18 1PX 0.00975 0.01420 0.00585 0.00715 0.01904 19 1PY -0.00345 -0.01006 0.01187 -0.00191 -0.02235 20 1PZ 0.00138 0.00234 0.00034 -0.01314 -0.00200 21 9 H 1S 0.03118 0.02419 -0.03885 -0.01412 0.00859 22 10 H 1S 0.02451 0.01841 -0.02939 0.02049 0.00324 23 11 C 1S -0.03048 0.00792 0.02122 -0.00874 0.00674 24 1PX -0.01906 -0.02679 0.03146 0.00454 -0.00976 25 1PY -0.02233 0.02203 0.00452 -0.01052 -0.00344 26 1PZ 0.00200 -0.00111 -0.00113 0.01460 -0.00138 27 12 H 1S 0.00324 0.00054 -0.00111 0.01505 0.02452 28 13 H 1S 0.00859 -0.00102 -0.00475 -0.00777 0.03119 29 14 C 1S 0.00096 0.00151 0.00618 -0.00932 0.24978 30 1PX -0.01297 0.02223 -0.00903 0.00998 0.29004 31 1PY 0.00028 0.01956 0.00967 -0.00473 0.42210 32 1PZ 0.01037 -0.00975 -0.00560 -0.09911 -0.00991 33 15 H 1S 0.03212 -0.03984 -0.00200 -0.11040 0.02455 34 16 H 1S 0.01901 -0.03600 0.00849 0.11821 -0.00157 6 7 8 9 10 6 1PX 0.99876 7 1PY -0.03615 1.02256 8 1PZ 0.01951 -0.00235 1.02792 9 3 H 1S -0.02292 0.00263 0.00596 0.86703 10 4 H 1S -0.40621 0.69012 0.01533 -0.01321 0.86705 11 5 C 1S -0.00150 0.00618 0.00932 -0.02368 0.03673 12 1PX 0.02223 0.00902 0.00999 0.01234 -0.04035 13 1PY -0.01958 0.00968 0.00471 -0.02528 0.05888 14 1PZ -0.00974 0.00560 -0.09912 0.00530 0.00383 15 6 H 1S 0.03601 0.00844 -0.11821 -0.00454 -0.00549 16 7 H 1S 0.03983 -0.00202 0.11040 -0.00402 -0.00261 17 8 C 1S -0.00790 0.02123 0.00875 0.03628 0.01328 18 1PX -0.02684 -0.03144 0.00455 0.03060 -0.00475 19 1PY -0.02200 0.00458 0.01053 0.06321 0.00762 20 1PZ -0.00111 0.00113 0.01459 0.00478 0.00197 21 9 H 1S 0.00102 -0.00475 0.00776 -0.00735 0.00861 22 10 H 1S -0.00054 -0.00111 -0.01504 -0.00300 0.00636 23 11 C 1S -0.00877 -0.00338 0.00087 0.01328 0.03628 24 1PX 0.01421 -0.00584 0.00716 0.00476 -0.03052 25 1PY 0.01006 0.01186 0.00190 0.00762 0.06322 26 1PZ 0.00234 -0.00034 -0.01315 -0.00197 -0.00478 27 12 H 1S -0.01844 -0.02939 -0.02050 0.00637 -0.00299 28 13 H 1S -0.02423 -0.03885 0.01413 0.00862 -0.00734 29 14 C 1S -0.20421 -0.38092 -0.02855 0.03673 -0.02366 30 1PX -0.11498 -0.36977 -0.02176 0.04040 -0.01235 31 1PY -0.33265 -0.46611 -0.03950 0.05885 -0.02526 32 1PZ 0.00829 0.00205 0.17864 -0.00383 -0.00530 33 15 H 1S -0.03356 -0.03047 0.06366 -0.00260 -0.00402 34 16 H 1S 0.00296 0.00409 -0.03509 -0.00549 -0.00455 11 12 13 14 15 11 5 C 1S 1.03219 12 1PX 0.05184 1.09763 13 1PY -0.00250 -0.00599 1.00479 14 1PZ 0.02538 -0.01652 0.01621 1.14647 15 6 H 1S 0.51136 0.50926 -0.03512 0.65778 0.85077 16 7 H 1S 0.46467 0.48720 0.03468 -0.70369 0.02757 17 8 C 1S 0.21854 -0.27346 -0.36562 -0.02315 0.00406 18 1PX 0.19159 -0.10647 -0.30879 -0.02526 0.01061 19 1PY 0.42117 -0.40452 -0.49799 -0.03463 0.00842 20 1PZ 0.03726 -0.03704 -0.05056 0.06667 -0.00528 21 9 H 1S 0.00128 -0.00363 -0.01606 -0.00592 -0.02206 22 10 H 1S 0.00480 -0.00548 -0.01164 0.00734 0.04244 23 11 C 1S 0.00699 0.00482 -0.01048 -0.00125 0.02211 24 1PX 0.00670 0.01881 0.00737 -0.00274 0.03735 25 1PY -0.00934 -0.00369 0.01504 0.00469 0.00447 26 1PZ -0.00358 0.00017 0.00480 -0.00052 -0.00649 27 12 H 1S 0.01713 -0.01640 -0.02406 -0.00363 -0.00107 28 13 H 1S 0.03079 -0.03048 -0.04468 0.00043 0.00061 29 14 C 1S -0.02617 0.02572 0.00618 0.00216 0.00728 30 1PX -0.02571 0.02530 0.00599 -0.00078 0.00184 31 1PY 0.00619 -0.00604 -0.03752 0.00096 0.00091 32 1PZ -0.00216 -0.00078 -0.00096 0.00877 0.01355 33 15 H 1S 0.00457 -0.00445 -0.00323 0.01045 0.01964 34 16 H 1S 0.00728 -0.00184 0.00092 -0.01355 -0.01135 16 17 18 19 20 16 7 H 1S 0.85138 17 8 C 1S 0.00354 1.02987 18 1PX 0.01173 0.02639 1.02180 19 1PY 0.01310 -0.04812 -0.03801 1.06149 20 1PZ 0.00579 -0.00727 0.00095 -0.00728 1.14796 21 9 H 1S 0.03292 0.48926 0.28720 -0.51082 0.62303 22 10 H 1S -0.03061 0.48835 0.20531 -0.34620 -0.75559 23 11 C 1S 0.02540 0.21584 -0.45516 0.04683 0.03073 24 1PX 0.04787 0.45521 -0.71298 0.04535 0.05443 25 1PY -0.00007 0.04631 -0.04439 0.10513 -0.00114 26 1PZ 0.00115 -0.03073 0.05443 0.00108 0.06772 27 12 H 1S 0.00187 0.00617 -0.01429 -0.00075 -0.00852 28 13 H 1S -0.00385 0.00100 -0.01547 -0.00674 0.00526 29 14 C 1S 0.00457 0.00700 -0.00672 -0.00933 0.00358 30 1PX 0.00445 -0.00484 0.01882 0.00369 0.00016 31 1PY -0.00324 -0.01048 -0.00736 0.01503 -0.00480 32 1PZ -0.01045 0.00125 -0.00275 -0.00469 -0.00052 33 15 H 1S -0.00728 0.02541 -0.04790 -0.00001 -0.00115 34 16 H 1S 0.01963 0.02213 -0.03736 0.00451 0.00649 21 22 23 24 25 21 9 H 1S 0.86710 22 10 H 1S 0.01628 0.86666 23 11 C 1S 0.00101 0.00617 1.02983 24 1PX 0.01546 0.01428 -0.02640 1.02191 25 1PY -0.00676 -0.00077 -0.04810 0.03805 1.06149 26 1PZ -0.00526 0.00851 0.00727 0.00096 0.00727 27 12 H 1S -0.02792 0.05292 0.48831 -0.20568 -0.34601 28 13 H 1S 0.02644 -0.02792 0.48922 -0.28777 -0.51056 29 14 C 1S 0.03079 0.01713 0.21859 -0.19116 0.42142 30 1PX 0.03044 0.01638 0.27319 -0.10572 0.40418 31 1PY -0.04470 -0.02406 -0.36591 0.30834 -0.49860 32 1PZ -0.00043 0.00363 0.02315 -0.02522 0.03465 33 15 H 1S -0.00385 0.00187 0.00355 -0.01174 0.01314 34 16 H 1S 0.00061 -0.00107 0.00408 -0.01062 0.00846 26 27 28 29 30 26 1PZ 1.14798 27 12 H 1S 0.75560 0.86665 28 13 H 1S -0.62301 0.01629 0.86709 29 14 C 1S -0.03726 0.00482 0.00130 1.03215 30 1PX -0.03699 0.00549 0.00363 -0.05185 1.09768 31 1PY 0.05059 -0.01168 -0.01610 -0.00241 0.00590 32 1PZ 0.06668 -0.00734 0.00592 -0.02538 -0.01653 33 15 H 1S -0.00579 -0.03062 0.03292 0.46465 -0.48718 34 16 H 1S 0.00528 0.04245 -0.02205 0.51133 -0.50932 31 32 33 34 31 1PY 1.00481 32 1PZ -0.01621 1.14648 33 15 H 1S 0.03511 0.70370 0.85136 34 16 H 1S -0.03467 -0.65777 0.02757 0.85077 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10558 2 1PX 0.00000 0.99883 3 1PY 0.00000 0.00000 1.02250 4 1PZ 0.00000 0.00000 0.00000 1.02789 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10556 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99876 7 1PY 0.00000 1.02256 8 1PZ 0.00000 0.00000 1.02792 9 3 H 1S 0.00000 0.00000 0.00000 0.86703 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86705 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.03219 12 1PX 0.00000 1.09763 13 1PY 0.00000 0.00000 1.00479 14 1PZ 0.00000 0.00000 0.00000 1.14647 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85077 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85138 17 8 C 1S 0.00000 1.02987 18 1PX 0.00000 0.00000 1.02180 19 1PY 0.00000 0.00000 0.00000 1.06149 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.14796 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86710 22 10 H 1S 0.00000 0.86666 23 11 C 1S 0.00000 0.00000 1.02983 24 1PX 0.00000 0.00000 0.00000 1.02191 25 1PY 0.00000 0.00000 0.00000 0.00000 1.06149 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.14798 27 12 H 1S 0.00000 0.86665 28 13 H 1S 0.00000 0.00000 0.86709 29 14 C 1S 0.00000 0.00000 0.00000 1.03215 30 1PX 0.00000 0.00000 0.00000 0.00000 1.09768 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.00481 32 1PZ 0.00000 1.14648 33 15 H 1S 0.00000 0.00000 0.85136 34 16 H 1S 0.00000 0.00000 0.00000 0.85077 Gross orbital populations: 1 1 1 C 1S 1.10558 2 1PX 0.99883 3 1PY 1.02250 4 1PZ 1.02789 5 2 C 1S 1.10556 6 1PX 0.99876 7 1PY 1.02256 8 1PZ 1.02792 9 3 H 1S 0.86703 10 4 H 1S 0.86705 11 5 C 1S 1.03219 12 1PX 1.09763 13 1PY 1.00479 14 1PZ 1.14647 15 6 H 1S 0.85077 16 7 H 1S 0.85138 17 8 C 1S 1.02987 18 1PX 1.02180 19 1PY 1.06149 20 1PZ 1.14796 21 9 H 1S 0.86710 22 10 H 1S 0.86666 23 11 C 1S 1.02983 24 1PX 1.02191 25 1PY 1.06149 26 1PZ 1.14798 27 12 H 1S 0.86665 28 13 H 1S 0.86709 29 14 C 1S 1.03215 30 1PX 1.09768 31 1PY 1.00481 32 1PZ 1.14648 33 15 H 1S 0.85136 34 16 H 1S 0.85077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154805 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867034 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867049 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281084 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850775 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851375 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.261127 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867098 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866665 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.261203 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866651 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867086 0.000000 0.000000 0.000000 14 C 0.000000 4.281123 0.000000 0.000000 15 H 0.000000 0.000000 0.851365 0.000000 16 H 0.000000 0.000000 0.000000 0.850765 Mulliken charges: 1 1 C -0.154805 2 C -0.154797 3 H 0.132966 4 H 0.132951 5 C -0.281084 6 H 0.149225 7 H 0.148625 8 C -0.261127 9 H 0.132902 10 H 0.133335 11 C -0.261203 12 H 0.133349 13 H 0.132914 14 C -0.281123 15 H 0.148635 16 H 0.149235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021838 2 C -0.021845 5 C 0.016766 8 C 0.005110 11 C 0.005060 14 C 0.016748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.5218 Z= -0.0001 Tot= 0.5218 N-N= 1.509345794900D+02 E-N=-2.585870599951D+02 KE=-2.158392670520D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177266 -1.199482 2 O -1.031241 -1.048884 3 O -0.980104 -0.993180 4 O -0.808213 -0.803586 5 O -0.790750 -0.786114 6 O -0.655372 -0.656890 7 O -0.633399 -0.622273 8 O -0.578518 -0.616940 9 O -0.560176 -0.551614 10 O -0.536712 -0.481992 11 O -0.489754 -0.482600 12 O -0.485984 -0.488673 13 O -0.476576 -0.476272 14 O -0.415651 -0.406624 15 O -0.408604 -0.398109 16 O -0.390273 -0.423063 17 O -0.323167 -0.355666 18 V 0.048805 -0.256731 19 V 0.160294 -0.183440 20 V 0.161369 -0.179121 21 V 0.185167 -0.147769 22 V 0.188476 -0.184051 23 V 0.197908 -0.201045 24 V 0.200919 -0.206867 25 V 0.214282 -0.225114 26 V 0.224058 -0.235796 27 V 0.224653 -0.212279 28 V 0.231180 -0.227417 29 V 0.238487 -0.174515 30 V 0.242756 -0.199991 31 V 0.244621 -0.212496 32 V 0.257048 -0.201061 33 V 0.260041 -0.216710 34 V 0.265311 -0.219630 Total kinetic energy from orbitals=-2.158392670520D+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 -0.121616463 -0.047420716 0.022561381 2 6 -0.019658171 0.129015266 -0.022656456 3 1 0.003663180 -0.005202661 0.001125728 4 1 0.006262589 -0.000559439 -0.001111533 5 6 -0.009024771 0.099670065 0.001021522 6 1 -0.001176897 0.023494627 0.022961740 7 1 0.024701668 0.034567497 -0.026197833 8 6 0.102763788 0.001201681 -0.009295524 9 1 0.033785635 -0.001424067 0.019363624 10 1 0.028505912 0.001794113 -0.026362810 11 6 0.050625227 -0.089583936 0.009414792 12 1 0.012705340 -0.025575910 0.026404420 13 1 0.018173462 -0.028565373 -0.019343816 14 6 -0.091121721 -0.042003969 -0.001105519 15 1 -0.017637432 -0.038663677 0.026210036 16 1 -0.020951346 -0.010743502 -0.022989753 ------------------------------------------------------------------- Cartesian Forces: Max 0.129015266 RMS 0.043252227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.161381768 RMS 0.036189295 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02024 0.02068 0.02082 0.02124 0.02166 Eigenvalues --- 0.03795 0.03993 0.04576 0.04713 0.06117 Eigenvalues --- 0.06305 0.06689 0.06854 0.09483 0.10169 Eigenvalues --- 0.10172 0.10474 0.10799 0.11796 0.13124 Eigenvalues --- 0.13429 0.15863 0.15921 0.21437 0.21507 Eigenvalues --- 0.22141 0.33709 0.33726 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.41089 0.41678 0.44703 0.45541 Eigenvalues --- 0.46325 0.46474 RFO step: Lambda=-1.89590215D-01 EMin= 2.02440040D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.05610828 RMS(Int)= 0.00050367 Iteration 2 RMS(Cart)= 0.00049088 RMS(Int)= 0.00021422 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63643 -0.03649 0.00000 -0.03527 -0.03572 2.60071 R2 2.07825 -0.00634 0.00000 -0.00655 -0.00655 2.07169 R3 2.66249 0.09808 0.00000 0.08204 0.08181 2.74431 R4 2.07795 -0.00626 0.00000 -0.00647 -0.00647 2.07148 R5 2.66250 0.09807 0.00000 0.08205 0.08182 2.74432 R6 2.02201 0.02883 0.00000 0.02794 0.02794 2.04995 R7 2.02201 0.04526 0.00000 0.04387 0.04387 2.06588 R8 2.63697 0.16103 0.00000 0.13672 0.13692 2.77390 R9 2.02201 0.03682 0.00000 0.03569 0.03569 2.05770 R10 2.02201 0.03704 0.00000 0.03590 0.03590 2.05791 R11 2.63562 0.15967 0.00000 0.13771 0.13816 2.77379 R12 2.02201 0.03706 0.00000 0.03593 0.03593 2.05793 R13 2.02201 0.03684 0.00000 0.03571 0.03571 2.05772 R14 2.63647 0.16138 0.00000 0.13694 0.13714 2.77361 R15 2.02201 0.04528 0.00000 0.04389 0.04389 2.06590 R16 2.02201 0.02885 0.00000 0.02796 0.02796 2.04997 A1 2.09411 -0.01552 0.00000 -0.01423 -0.01388 2.08023 A2 2.08862 0.03272 0.00000 0.03112 0.03039 2.11901 A3 2.09465 -0.01679 0.00000 -0.01598 -0.01564 2.07901 A4 2.09426 -0.01552 0.00000 -0.01424 -0.01390 2.08036 A5 2.08854 0.03269 0.00000 0.03111 0.03038 2.11892 A6 2.09457 -0.01677 0.00000 -0.01596 -0.01561 2.07896 A7 2.03602 -0.01157 0.00000 -0.02169 -0.02152 2.01450 A8 1.69362 0.01214 0.00000 0.02231 0.02231 1.71594 A9 2.07698 -0.00708 0.00000 -0.00919 -0.00932 2.06767 A10 1.91063 -0.00866 0.00000 -0.01619 -0.01617 1.89447 A11 1.86391 0.01334 0.00000 0.02006 0.01997 1.88387 A12 1.86382 0.00143 0.00000 0.00463 0.00467 1.86849 A13 1.86383 0.01060 0.00000 0.01185 0.01177 1.87559 A14 1.86397 0.00623 0.00000 0.00465 0.00439 1.86836 A15 2.09429 -0.02456 0.00000 -0.01949 -0.01872 2.07557 A16 1.91063 -0.00965 0.00000 -0.01533 -0.01526 1.89537 A17 1.86350 0.00668 0.00000 0.00543 0.00519 1.86870 A18 1.86336 0.01038 0.00000 0.01149 0.01139 1.87475 A19 1.86338 0.01038 0.00000 0.01147 0.01136 1.87474 A20 1.86353 0.00668 0.00000 0.00542 0.00518 1.86871 A21 2.09455 -0.02463 0.00000 -0.01955 -0.01879 2.07576 A22 1.91063 -0.00966 0.00000 -0.01534 -0.01528 1.89536 A23 1.86382 0.00627 0.00000 0.00471 0.00445 1.86827 A24 1.86367 0.01064 0.00000 0.01191 0.01183 1.87550 A25 2.07706 -0.00715 0.00000 -0.00924 -0.00936 2.06770 A26 1.69367 0.01215 0.00000 0.02229 0.02229 1.71596 A27 2.03611 -0.01157 0.00000 -0.02172 -0.02155 2.01456 A28 1.86374 0.00146 0.00000 0.00467 0.00471 1.86845 A29 1.86377 0.01340 0.00000 0.02013 0.02003 1.88380 A30 1.91063 -0.00867 0.00000 -0.01620 -0.01618 1.89445 D1 0.00001 -0.00118 0.00000 -0.00150 -0.00153 -0.00152 D2 3.02597 0.00172 0.00000 0.00647 0.00649 3.03246 D3 3.02615 0.00172 0.00000 0.00646 0.00648 3.03263 D4 -0.23108 0.00462 0.00000 0.01442 0.01451 -0.21658 D5 -2.04575 -0.00533 0.00000 -0.01074 -0.01091 -2.05666 D6 2.21352 0.00181 0.00000 0.00288 0.00284 2.21636 D7 0.22990 -0.00524 0.00000 -0.01393 -0.01388 0.21601 D8 0.98035 -0.00234 0.00000 -0.00266 -0.00279 0.97756 D9 -1.04356 0.00480 0.00000 0.01096 0.01096 -1.03260 D10 -3.02719 -0.00225 0.00000 -0.00585 -0.00576 -3.03295 D11 0.22987 -0.00524 0.00000 -0.01393 -0.01388 0.21599 D12 2.21347 0.00182 0.00000 0.00290 0.00287 2.21633 D13 -2.04574 -0.00534 0.00000 -0.01076 -0.01093 -2.05667 D14 -3.02738 -0.00225 0.00000 -0.00584 -0.00575 -3.03313 D15 -1.04379 0.00481 0.00000 0.01099 0.01099 -1.03279 D16 0.98019 -0.00235 0.00000 -0.00268 -0.00280 0.97739 D17 -2.35000 0.00476 0.00000 0.00709 0.00698 -2.34302 D18 1.89027 0.00761 0.00000 0.01666 0.01663 1.90690 D19 -0.22983 0.00556 0.00000 0.01088 0.01075 -0.21908 D20 0.00056 -0.00511 0.00000 -0.01278 -0.01290 -0.01235 D21 -2.04236 -0.00226 0.00000 -0.00321 -0.00326 -2.04561 D22 2.12073 -0.00431 0.00000 -0.00899 -0.00913 2.11159 D23 2.04343 -0.00783 0.00000 -0.01931 -0.01934 2.02409 D24 0.00052 -0.00498 0.00000 -0.00974 -0.00969 -0.00917 D25 -2.11958 -0.00703 0.00000 -0.01552 -0.01557 -2.13515 D26 -1.88791 -0.00329 0.00000 -0.00900 -0.00915 -1.89706 D27 2.35280 -0.00053 0.00000 0.00040 0.00033 2.35313 D28 0.23248 -0.00327 0.00000 -0.00657 -0.00676 0.22572 D29 0.23242 -0.00056 0.00000 -0.00205 -0.00208 0.23034 D30 -1.81006 0.00221 0.00000 0.00735 0.00740 -1.80266 D31 2.35281 -0.00054 0.00000 0.00038 0.00031 2.35312 D32 2.27487 -0.00331 0.00000 -0.01142 -0.01152 2.26336 D33 0.23240 -0.00054 0.00000 -0.00202 -0.00204 0.23036 D34 -1.88792 -0.00329 0.00000 -0.00899 -0.00913 -1.89705 D35 -0.22985 0.00556 0.00000 0.01089 0.01076 -0.21909 D36 -2.11965 -0.00701 0.00000 -0.01550 -0.01555 -2.13520 D37 2.12077 -0.00432 0.00000 -0.00900 -0.00914 2.11162 D38 1.89032 0.00760 0.00000 0.01664 0.01661 1.90694 D39 0.00053 -0.00498 0.00000 -0.00974 -0.00970 -0.00917 D40 -2.04224 -0.00228 0.00000 -0.00324 -0.00329 -2.04554 D41 -2.35010 0.00477 0.00000 0.00712 0.00701 -2.34309 D42 2.04329 -0.00781 0.00000 -0.01927 -0.01930 2.02399 D43 0.00052 -0.00511 0.00000 -0.01277 -0.01290 -0.01238 Item Value Threshold Converged? Maximum Force 0.161382 0.000450 NO RMS Force 0.036189 0.000300 NO Maximum Displacement 0.158419 0.001800 NO RMS Displacement 0.056055 0.001200 NO Predicted change in Energy=-8.406121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196839 2.155234 0.001731 2 6 0 -0.885004 0.963419 -0.004134 3 1 0 -0.758333 3.096818 0.002721 4 1 0 -1.981071 0.978855 -0.006249 5 6 0 1.248311 2.194079 0.139524 6 1 0 1.618465 2.707157 1.020717 7 1 0 1.474547 2.804320 -0.738853 8 6 0 1.998663 0.940467 -0.002290 9 1 0 2.718818 0.896630 0.813263 10 1 0 2.543121 0.998983 -0.943598 11 6 0 1.264612 -0.330617 0.002353 12 1 0 1.485253 -0.830974 0.944109 13 1 0 1.663226 -0.932882 -0.812559 14 6 0 -0.195951 -0.307618 -0.140698 15 1 0 -0.612051 -0.808246 0.737582 16 1 0 -0.454413 -0.885210 -1.021818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376237 0.000000 3 H 1.096292 2.137167 0.000000 4 H 2.137151 1.096178 2.445595 0.000000 5 C 1.452224 2.467021 2.204602 3.453538 0.000000 6 H 2.153667 3.218431 2.614827 4.122905 1.084788 7 H 1.939925 3.081592 2.370915 3.976220 1.093217 8 C 2.509164 2.883759 3.500129 3.979921 1.467883 9 H 3.277763 3.695962 4.193851 4.771512 2.073570 10 H 3.120568 3.554701 4.024429 4.620318 2.068318 11 C 2.883625 2.509067 3.979901 3.499893 2.528472 12 H 3.554568 3.120438 4.620329 4.024186 3.139179 13 H 3.695858 3.277649 4.771489 4.193540 3.294920 14 C 2.466967 1.452232 3.453552 2.204482 2.902224 15 H 3.081573 1.939959 3.976298 2.370914 3.582258 16 H 3.218430 2.153722 4.122935 2.614728 3.705402 6 7 8 9 10 6 H 0.000000 7 H 1.768118 0.000000 8 C 2.076605 2.071514 0.000000 9 H 2.128808 2.756185 1.088886 0.000000 10 H 2.762496 2.107845 1.088999 1.768589 0.000000 11 C 3.223406 3.228202 1.467824 2.068436 2.072979 12 H 3.541467 4.005976 2.072985 2.126833 2.833949 13 H 4.075879 3.742687 2.068451 2.665462 2.126849 14 C 3.705383 3.582249 2.528479 3.294865 3.139167 15 H 4.172940 4.425425 3.228194 3.742596 4.005939 16 H 4.623189 4.172959 3.223370 4.075767 3.541399 11 12 13 14 15 11 C 0.000000 12 H 1.089011 0.000000 13 H 1.088898 1.768599 0.000000 14 C 1.467732 2.068129 2.073377 0.000000 15 H 2.071365 2.107571 2.755968 1.093226 0.000000 16 H 2.076426 2.762267 2.128487 1.084798 1.768123 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.687020 1.304903 -0.038080 2 6 0 -0.687107 1.304890 0.038095 3 1 0 1.220792 2.261992 -0.068485 4 1 0 -1.220973 2.261801 0.068328 5 6 0 1.450137 0.072763 0.053781 6 1 0 2.130959 0.008338 0.895860 7 1 0 2.038240 0.182428 -0.861222 8 6 0 0.732498 -1.203836 -0.046068 9 1 0 1.102666 -1.849813 0.748514 10 1 0 0.998734 -1.645608 -1.005169 11 6 0 -0.732432 -1.203755 0.046055 12 1 0 -0.998716 -1.645500 1.005170 13 1 0 -1.102684 -1.849712 -0.748521 14 6 0 -1.450094 0.072660 -0.053766 15 1 0 -2.038213 0.182227 0.861250 16 1 0 -2.130932 0.008099 -0.895834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8178652 4.7628256 2.5508648 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.0071923237 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000475 -0.000248 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.341657777236E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0016 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 -0.064629670 -0.041238176 0.022039834 2 6 0.003477707 0.076565036 -0.022087764 3 1 0.005199824 -0.002454498 0.001098516 4 1 0.004673180 -0.003266738 -0.001085382 5 6 -0.005338239 0.040462694 -0.012565636 6 1 -0.003941832 0.011618314 0.012115375 7 1 0.017600455 0.019011311 -0.011568279 8 6 0.036363311 0.000185678 -0.003007853 9 1 0.016685775 -0.000143520 0.007926337 10 1 0.014237195 0.000599047 -0.011484988 11 6 0.018139901 -0.031600771 0.003051938 12 1 0.006603426 -0.012623221 0.011500208 13 1 0.008487615 -0.014382169 -0.007911829 14 6 -0.037834459 -0.015596715 0.012532577 15 1 -0.007685898 -0.024738736 0.011573474 16 1 -0.012038288 -0.002397535 -0.012126529 ------------------------------------------------------------------- Cartesian Forces: Max 0.076565036 RMS 0.021734764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066227495 RMS 0.015979447 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.32D-02 DEPred=-8.41D-02 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2179D-01 Trust test= 8.70D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02022 0.02066 0.02077 0.02121 0.02165 Eigenvalues --- 0.03795 0.04020 0.04627 0.04750 0.06119 Eigenvalues --- 0.06326 0.06709 0.06835 0.09420 0.10044 Eigenvalues --- 0.10046 0.10475 0.10777 0.11701 0.13052 Eigenvalues --- 0.13362 0.15860 0.15936 0.21475 0.21503 Eigenvalues --- 0.22103 0.33693 0.33720 0.37184 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37575 0.41292 0.41755 0.44775 0.45527 Eigenvalues --- 0.46359 0.68746 RFO step: Lambda=-2.35594977D-02 EMin= 2.02213519D-02 Quartic linear search produced a step of 1.10146. Iteration 1 RMS(Cart)= 0.07629161 RMS(Int)= 0.00458107 Iteration 2 RMS(Cart)= 0.00380708 RMS(Int)= 0.00207391 Iteration 3 RMS(Cart)= 0.00002022 RMS(Int)= 0.00207385 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00207385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60071 -0.03379 -0.03934 -0.07485 -0.11547 2.48524 R2 2.07169 -0.00477 -0.00722 -0.01201 -0.01923 2.05246 R3 2.74431 0.04150 0.09011 -0.00740 0.08203 2.82633 R4 2.07148 -0.00472 -0.00713 -0.01188 -0.01901 2.05246 R5 2.74432 0.04150 0.09013 -0.00740 0.08204 2.82637 R6 2.04995 0.01399 0.03078 0.00831 0.03909 2.08905 R7 2.06588 0.02355 0.04833 0.02139 0.06972 2.13560 R8 2.77390 0.06594 0.15081 -0.02256 0.12870 2.90260 R9 2.05770 0.01698 0.03931 0.00592 0.04523 2.10293 R10 2.05791 0.01708 0.03955 0.00595 0.04549 2.10340 R11 2.77379 0.06623 0.15218 -0.01955 0.13416 2.90794 R12 2.05793 0.01708 0.03957 0.00592 0.04549 2.10342 R13 2.05772 0.01698 0.03934 0.00589 0.04523 2.10295 R14 2.77361 0.06608 0.15105 -0.02265 0.12885 2.90247 R15 2.06590 0.02355 0.04834 0.02136 0.06971 2.13561 R16 2.04997 0.01399 0.03080 0.00828 0.03908 2.08906 A1 2.08023 -0.00466 -0.01529 0.02486 0.00986 2.09010 A2 2.11901 0.01627 0.03347 0.02725 0.05662 2.17564 A3 2.07901 -0.01132 -0.01722 -0.04470 -0.06169 2.01732 A4 2.08036 -0.00467 -0.01530 0.02478 0.00976 2.09012 A5 2.11892 0.01627 0.03346 0.02732 0.05668 2.17560 A6 2.07896 -0.01131 -0.01719 -0.04466 -0.06163 2.01733 A7 2.01450 -0.00749 -0.02370 -0.07797 -0.09963 1.91487 A8 1.71594 0.01073 0.02458 0.12239 0.14682 1.86276 A9 2.06767 -0.00601 -0.01026 -0.02192 -0.03653 2.03114 A10 1.89447 -0.00548 -0.01781 -0.03829 -0.05295 1.84151 A11 1.88387 0.00855 0.02199 0.01376 0.03096 1.91484 A12 1.86849 -0.00025 0.00514 0.01555 0.01996 1.88844 A13 1.87559 0.00501 0.01296 0.00628 0.02091 1.89651 A14 1.86836 0.00208 0.00483 0.00290 0.00512 1.87348 A15 2.07557 -0.00947 -0.02062 0.01152 -0.00740 2.06817 A16 1.89537 -0.00496 -0.01681 -0.03550 -0.05197 1.84340 A17 1.86870 0.00219 0.00572 -0.00122 0.00244 1.87113 A18 1.87475 0.00499 0.01254 0.01061 0.02428 1.89903 A19 1.87474 0.00499 0.01252 0.01058 0.02423 1.89898 A20 1.86871 0.00219 0.00570 -0.00124 0.00240 1.87111 A21 2.07576 -0.00951 -0.02069 0.01143 -0.00757 2.06819 A22 1.89536 -0.00497 -0.01683 -0.03550 -0.05199 1.84337 A23 1.86827 0.00210 0.00490 0.00297 0.00525 1.87352 A24 1.87550 0.00503 0.01303 0.00635 0.02105 1.89655 A25 2.06770 -0.00603 -0.01031 -0.02188 -0.03652 2.03118 A26 1.71596 0.01073 0.02456 0.12232 0.14673 1.86270 A27 2.01456 -0.00750 -0.02374 -0.07803 -0.09971 1.91485 A28 1.86845 -0.00024 0.00519 0.01556 0.02002 1.88847 A29 1.88380 0.00857 0.02206 0.01382 0.03109 1.91488 A30 1.89445 -0.00549 -0.01782 -0.03829 -0.05297 1.84148 D1 -0.00152 -0.00048 -0.00168 0.00528 0.00071 -0.00081 D2 3.03246 0.00195 0.00715 0.08325 0.09036 3.12282 D3 3.03263 0.00195 0.00714 0.08313 0.09022 3.12285 D4 -0.21658 0.00438 0.01598 0.16110 0.17986 -0.03671 D5 -2.05666 -0.00316 -0.01202 -0.03823 -0.05436 -2.11102 D6 2.21636 -0.00022 0.00313 -0.03602 -0.03124 2.18513 D7 0.21601 -0.00457 -0.01529 -0.12703 -0.14044 0.07558 D8 0.97756 -0.00033 -0.00307 0.04375 0.03574 1.01330 D9 -1.03260 0.00261 0.01208 0.04596 0.05887 -0.97373 D10 -3.03295 -0.00174 -0.00634 -0.04506 -0.05034 -3.08329 D11 0.21599 -0.00457 -0.01529 -0.12704 -0.14045 0.07554 D12 2.21633 -0.00022 0.00316 -0.03603 -0.03123 2.18511 D13 -2.05667 -0.00316 -0.01204 -0.03829 -0.05446 -2.11113 D14 -3.03313 -0.00174 -0.00634 -0.04494 -0.05021 -3.08335 D15 -1.03279 0.00262 0.01211 0.04607 0.05901 -0.97378 D16 0.97739 -0.00033 -0.00309 0.04380 0.03578 1.01317 D17 -2.34302 0.00368 0.00769 0.04305 0.04868 -2.29434 D18 1.90690 0.00589 0.01832 0.07967 0.09616 2.00306 D19 -0.21908 0.00411 0.01184 0.05489 0.06439 -0.15468 D20 -0.01235 -0.00424 -0.01421 -0.07966 -0.09537 -0.10772 D21 -2.04561 -0.00203 -0.00359 -0.04304 -0.04789 -2.09351 D22 2.11159 -0.00381 -0.01006 -0.06782 -0.07966 2.03193 D23 2.02409 -0.00644 -0.02130 -0.10934 -0.13107 1.89303 D24 -0.00917 -0.00423 -0.01068 -0.07272 -0.08359 -0.09276 D25 -2.13515 -0.00601 -0.01715 -0.09750 -0.11535 -2.25050 D26 -1.89706 -0.00260 -0.01007 -0.03732 -0.04980 -1.94686 D27 2.35313 -0.00042 0.00036 -0.00076 -0.00255 2.35057 D28 0.22572 -0.00231 -0.00745 -0.01631 -0.02752 0.19820 D29 0.23034 -0.00072 -0.00229 -0.02179 -0.02487 0.20547 D30 -1.80266 0.00146 0.00815 0.01477 0.02237 -1.78029 D31 2.35312 -0.00043 0.00034 -0.00079 -0.00260 2.35052 D32 2.26336 -0.00289 -0.01268 -0.05831 -0.07206 2.19130 D33 0.23036 -0.00071 -0.00225 -0.02176 -0.02481 0.20555 D34 -1.89705 -0.00260 -0.01006 -0.03731 -0.04978 -1.94683 D35 -0.21909 0.00412 0.01185 0.05493 0.06443 -0.15466 D36 -2.13520 -0.00600 -0.01712 -0.09741 -0.11524 -2.25044 D37 2.11162 -0.00381 -0.01007 -0.06777 -0.07962 2.03200 D38 1.90694 0.00589 0.01830 0.07966 0.09613 2.00306 D39 -0.00917 -0.00423 -0.01068 -0.07268 -0.08355 -0.09272 D40 -2.04554 -0.00204 -0.00363 -0.04304 -0.04793 -2.09347 D41 -2.34309 0.00369 0.00772 0.04311 0.04876 -2.29433 D42 2.02399 -0.00643 -0.02126 -0.10923 -0.13092 1.89307 D43 -0.01238 -0.00424 -0.01421 -0.07959 -0.09530 -0.10768 Item Value Threshold Converged? Maximum Force 0.066227 0.000450 NO RMS Force 0.015979 0.000300 NO Maximum Displacement 0.269361 0.001800 NO RMS Displacement 0.075668 0.001200 NO Predicted change in Energy=-2.357019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236906 2.142188 0.030894 2 6 0 -0.893693 1.004617 -0.033389 3 1 0 -0.784295 3.079931 0.056363 4 1 0 -1.979475 1.009831 -0.059856 5 6 0 1.252529 2.261797 0.095654 6 1 0 1.543986 2.795517 1.018839 7 1 0 1.561820 2.938400 -0.755048 8 6 0 2.047853 0.952761 -0.019022 9 1 0 2.801607 0.921229 0.799042 10 1 0 2.633430 1.002043 -0.964326 11 6 0 1.278606 -0.379441 0.019123 12 1 0 1.527912 -0.910729 0.964922 13 1 0 1.683501 -1.016896 -0.798254 14 6 0 -0.252541 -0.345144 -0.096883 15 1 0 -0.684657 -0.950786 0.753783 16 1 0 -0.568324 -0.864904 -1.020040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315131 0.000000 3 H 1.086115 2.080133 0.000000 4 H 2.080148 1.086117 2.393173 0.000000 5 C 1.495632 2.490667 2.195344 3.469503 0.000000 6 H 2.138796 3.202622 2.535378 4.094757 1.105475 7 H 2.118271 3.207780 2.486498 4.091875 1.130109 8 C 2.576305 2.942038 3.542823 4.027939 1.535990 9 H 3.363533 3.788818 4.250913 4.858426 2.165992 10 H 3.244876 3.647910 4.127986 4.700747 2.148819 11 C 2.942028 2.576288 4.027928 3.542797 2.642475 12 H 3.647916 3.244896 4.700761 4.128013 3.300967 13 H 3.788833 3.363549 4.858434 4.250911 3.425585 14 C 2.490661 1.495648 3.469494 2.195366 3.016363 15 H 3.207731 2.118239 4.091822 2.486480 3.808741 16 H 3.202640 2.138797 4.094754 2.535337 3.786361 6 7 8 9 10 6 H 0.000000 7 H 1.779721 0.000000 8 C 2.174118 2.172723 0.000000 9 H 2.267791 2.832181 1.112821 0.000000 10 H 2.887279 2.222977 1.113072 1.773212 0.000000 11 C 3.339194 3.418717 1.538817 2.149313 2.170534 12 H 3.706673 4.216070 2.170502 2.237383 2.933064 13 H 4.225610 3.957403 2.149303 2.749153 2.237423 14 C 3.786304 3.808773 2.642429 3.425522 3.300939 15 H 4.367137 4.738038 3.418673 3.957338 4.216057 16 H 4.692287 4.367248 3.339209 4.225608 3.706726 11 12 13 14 15 11 C 0.000000 12 H 1.113084 0.000000 13 H 1.112832 1.773208 0.000000 14 C 1.535919 2.148797 2.165971 0.000000 15 H 2.172685 2.222981 2.832200 1.130114 0.000000 16 H 2.174094 2.887278 2.267819 1.105480 1.779707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.657708 1.328210 0.004384 2 6 0 -0.657394 1.328368 -0.004390 3 1 0 1.196821 2.271074 0.007579 4 1 0 -1.196304 2.271351 -0.007628 5 6 0 1.507852 0.098019 0.032651 6 1 0 2.154227 0.111944 0.929356 7 1 0 2.211888 0.168836 -0.848521 8 6 0 0.767523 -1.245146 -0.051534 9 1 0 1.151242 -1.914132 0.750706 10 1 0 1.062733 -1.727177 -1.010401 11 6 0 -0.767840 -1.244944 0.051519 12 1 0 -1.063123 -1.726947 1.010391 13 1 0 -1.151712 -1.913872 -0.750710 14 6 0 -1.507805 0.098341 -0.032638 15 1 0 -2.211785 0.169374 0.848568 16 1 0 -2.154248 0.112462 -0.929297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912407 4.4877609 2.4095922 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4511628606 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000001 0.004166 0.000071 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.362671569619E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0002 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 0.015109175 0.019511719 0.004827082 2 6 -0.009331859 -0.022848171 -0.004827860 3 1 0.001476313 0.005034686 0.000483157 4 1 -0.003618532 -0.003795615 -0.000483264 5 6 0.000300315 0.004535046 -0.010146870 6 1 -0.000886003 0.000127785 0.001650330 7 1 -0.000658457 -0.003911392 0.006575730 8 6 0.000979449 -0.000268391 -0.000107608 9 1 -0.000822415 0.001217741 -0.001972545 10 1 -0.001296594 -0.001639335 0.001811758 11 6 0.000765773 -0.000715057 0.000111545 12 1 0.000769917 0.001940697 -0.001814312 13 1 -0.001470345 0.000105911 0.001972299 14 6 -0.003832009 -0.002518020 0.010145453 15 1 0.003065264 0.002519115 -0.006573390 16 1 -0.000549993 0.000703280 -0.001651507 ------------------------------------------------------------------- Cartesian Forces: Max 0.022848171 RMS 0.005990154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028452576 RMS 0.003525324 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.05D-02 DEPred=-2.36D-02 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-01 DXNew= 8.4853D-01 2.0359D+00 Trust test= 1.30D+00 RLast= 6.79D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02014 0.02050 0.02065 0.02109 0.02159 Eigenvalues --- 0.03743 0.03945 0.04585 0.04962 0.06054 Eigenvalues --- 0.06238 0.06596 0.06747 0.09434 0.10087 Eigenvalues --- 0.10088 0.10548 0.10609 0.11250 0.12535 Eigenvalues --- 0.13305 0.15731 0.15998 0.21595 0.21815 Eigenvalues --- 0.21998 0.33716 0.33788 0.37073 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37266 Eigenvalues --- 0.37818 0.41494 0.42215 0.45506 0.46267 Eigenvalues --- 0.49515 0.54372 RFO step: Lambda=-2.80700380D-03 EMin= 2.01407899D-02 Quartic linear search produced a step of -0.04681. Iteration 1 RMS(Cart)= 0.01742561 RMS(Int)= 0.00025982 Iteration 2 RMS(Cart)= 0.00021864 RMS(Int)= 0.00013338 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48524 0.02845 0.00541 0.05252 0.05792 2.54316 R2 2.05246 0.00361 0.00090 0.00891 0.00981 2.06227 R3 2.82633 -0.00250 -0.00384 0.00155 -0.00229 2.82404 R4 2.05246 0.00361 0.00089 0.00891 0.00980 2.06226 R5 2.82637 -0.00251 -0.00384 0.00154 -0.00231 2.82406 R6 2.08905 0.00121 -0.00183 0.00576 0.00393 2.09297 R7 2.13560 -0.00747 -0.00326 -0.01423 -0.01750 2.11810 R8 2.90260 0.00003 -0.00602 0.00872 0.00271 2.90531 R9 2.10293 -0.00204 -0.00212 -0.00199 -0.00411 2.09882 R10 2.10340 -0.00229 -0.00213 -0.00261 -0.00474 2.09866 R11 2.90794 0.00011 -0.00628 0.00820 0.00192 2.90986 R12 2.10342 -0.00230 -0.00213 -0.00261 -0.00474 2.09868 R13 2.10295 -0.00204 -0.00212 -0.00200 -0.00411 2.09883 R14 2.90247 0.00007 -0.00603 0.00881 0.00279 2.90525 R15 2.13561 -0.00747 -0.00326 -0.01423 -0.01749 2.11811 R16 2.08906 0.00121 -0.00183 0.00575 0.00392 2.09298 A1 2.09010 0.00520 -0.00046 0.02613 0.02567 2.11577 A2 2.17564 -0.00254 -0.00265 -0.00203 -0.00471 2.17093 A3 2.01732 -0.00265 0.00289 -0.02374 -0.02084 1.99648 A4 2.09012 0.00520 -0.00046 0.02611 0.02566 2.11578 A5 2.17560 -0.00254 -0.00265 -0.00201 -0.00469 2.17092 A6 2.01733 -0.00265 0.00288 -0.02374 -0.02085 1.99648 A7 1.91487 -0.00054 0.00466 -0.01780 -0.01328 1.90159 A8 1.86276 0.00072 -0.00687 0.02195 0.01512 1.87788 A9 2.03114 -0.00011 0.00171 -0.00249 -0.00070 2.03045 A10 1.84151 -0.00014 0.00248 -0.00528 -0.00289 1.83862 A11 1.91484 0.00006 -0.00145 -0.00179 -0.00314 1.91169 A12 1.88844 0.00005 -0.00093 0.00624 0.00536 1.89380 A13 1.89651 -0.00142 -0.00098 -0.00758 -0.00872 1.88779 A14 1.87348 0.00014 -0.00024 0.01024 0.01023 1.88371 A15 2.06817 0.00267 0.00035 0.00467 0.00493 2.07310 A16 1.84340 0.00020 0.00243 -0.00663 -0.00420 1.83920 A17 1.87113 -0.00024 -0.00011 0.00392 0.00396 1.87509 A18 1.89903 -0.00158 -0.00114 -0.00613 -0.00740 1.89163 A19 1.89898 -0.00158 -0.00113 -0.00610 -0.00737 1.89160 A20 1.87111 -0.00024 -0.00011 0.00392 0.00396 1.87507 A21 2.06819 0.00267 0.00035 0.00465 0.00492 2.07311 A22 1.84337 0.00020 0.00243 -0.00663 -0.00419 1.83917 A23 1.87352 0.00014 -0.00025 0.01024 0.01022 1.88374 A24 1.89655 -0.00142 -0.00099 -0.00758 -0.00873 1.88782 A25 2.03118 -0.00012 0.00171 -0.00251 -0.00072 2.03046 A26 1.86270 0.00072 -0.00687 0.02198 0.01515 1.87784 A27 1.91485 -0.00054 0.00467 -0.01780 -0.01328 1.90157 A28 1.88847 0.00005 -0.00094 0.00624 0.00536 1.89383 A29 1.91488 0.00006 -0.00146 -0.00179 -0.00315 1.91173 A30 1.84148 -0.00014 0.00248 -0.00528 -0.00289 1.83859 D1 -0.00081 0.00001 -0.00003 0.00202 0.00171 0.00090 D2 3.12282 0.00057 -0.00423 0.02711 0.02270 -3.13767 D3 3.12285 0.00057 -0.00422 0.02706 0.02266 -3.13768 D4 -0.03671 0.00113 -0.00842 0.05215 0.04365 0.00693 D5 -2.11102 -0.00040 0.00254 -0.01448 -0.01168 -2.12270 D6 2.18513 -0.00035 0.00146 -0.01115 -0.00961 2.17551 D7 0.07558 -0.00088 0.00657 -0.03422 -0.02774 0.04784 D8 1.01330 0.00021 -0.00167 0.01008 0.00842 1.02172 D9 -0.97373 0.00026 -0.00276 0.01340 0.01048 -0.96325 D10 -3.08329 -0.00027 0.00236 -0.00966 -0.00764 -3.09093 D11 0.07554 -0.00088 0.00657 -0.03425 -0.02777 0.04778 D12 2.18511 -0.00035 0.00146 -0.01118 -0.00964 2.17547 D13 -2.11113 -0.00040 0.00255 -0.01448 -0.01168 -2.12281 D14 -3.08335 -0.00027 0.00235 -0.00965 -0.00764 -3.09098 D15 -0.97378 0.00026 -0.00276 0.01342 0.01049 -0.96329 D16 1.01317 0.00021 -0.00167 0.01012 0.00845 1.02162 D17 -2.29434 -0.00037 -0.00228 -0.00091 -0.00297 -2.29731 D18 2.00306 0.00002 -0.00450 0.00533 0.00107 2.00413 D19 -0.15468 0.00008 -0.00301 0.00139 -0.00142 -0.15610 D20 -0.10772 -0.00115 0.00446 -0.02876 -0.02423 -0.13195 D21 -2.09351 -0.00076 0.00224 -0.02252 -0.02019 -2.11370 D22 2.03193 -0.00070 0.00373 -0.02646 -0.02268 2.00925 D23 1.89303 -0.00127 0.00614 -0.03256 -0.02641 1.86662 D24 -0.09276 -0.00087 0.00391 -0.02632 -0.02237 -0.11513 D25 -2.25050 -0.00082 0.00540 -0.03026 -0.02486 -2.27537 D26 -1.94686 -0.00038 0.00233 0.00067 0.00322 -1.94364 D27 2.35057 0.00029 0.00012 0.00937 0.00969 2.36026 D28 0.19820 0.00046 0.00129 0.01289 0.01452 0.21271 D29 0.20547 -0.00055 0.00116 -0.00283 -0.00159 0.20387 D30 -1.78029 0.00011 -0.00105 0.00587 0.00488 -1.77541 D31 2.35052 0.00029 0.00012 0.00939 0.00971 2.36023 D32 2.19130 -0.00122 0.00337 -0.01155 -0.00808 2.18322 D33 0.20555 -0.00055 0.00116 -0.00285 -0.00161 0.20393 D34 -1.94683 -0.00038 0.00233 0.00067 0.00322 -1.94361 D35 -0.15466 0.00008 -0.00302 0.00142 -0.00139 -0.15605 D36 -2.25044 -0.00082 0.00539 -0.03024 -0.02485 -2.27529 D37 2.03200 -0.00070 0.00373 -0.02645 -0.02268 2.00932 D38 2.00306 0.00002 -0.00450 0.00538 0.00112 2.00418 D39 -0.09272 -0.00087 0.00391 -0.02629 -0.02234 -0.11506 D40 -2.09347 -0.00076 0.00224 -0.02249 -0.02017 -2.11364 D41 -2.29433 -0.00037 -0.00228 -0.00087 -0.00293 -2.29726 D42 1.89307 -0.00127 0.00613 -0.03253 -0.02639 1.86668 D43 -0.10768 -0.00115 0.00446 -0.02874 -0.02421 -0.13189 Item Value Threshold Converged? Maximum Force 0.028453 0.000450 NO RMS Force 0.003525 0.000300 NO Maximum Displacement 0.072634 0.001800 NO RMS Displacement 0.017428 0.001200 NO Predicted change in Energy=-1.542121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232839 2.156923 0.040829 2 6 0 -0.904411 0.993724 -0.043350 3 1 0 -0.758720 3.112511 0.076149 4 1 0 -1.994880 0.971395 -0.079644 5 6 0 1.256486 2.269956 0.090004 6 1 0 1.546895 2.794327 1.021332 7 1 0 1.572431 2.949228 -0.743707 8 6 0 2.044523 0.955015 -0.026636 9 1 0 2.803915 0.933470 0.783548 10 1 0 2.624529 0.986865 -0.973174 11 6 0 1.275000 -0.377676 0.026739 12 1 0 1.536615 -0.895440 0.973762 13 1 0 1.674047 -1.024987 -0.782771 14 6 0 -0.257657 -0.352653 -0.091225 15 1 0 -0.688735 -0.965399 0.742463 16 1 0 -0.565847 -0.866844 -1.022519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345781 0.000000 3 H 1.091305 2.127149 0.000000 4 H 2.127152 1.091301 2.477245 0.000000 5 C 1.494418 2.513171 2.184295 3.505199 0.000000 6 H 2.129583 3.222517 2.512065 4.132723 1.107553 7 H 2.121849 3.232529 2.476507 4.132615 1.120850 8 C 2.575949 2.949236 3.538859 4.039784 1.537425 9 H 3.357133 3.799878 4.235681 4.875958 2.159105 10 H 3.249891 3.649389 4.131080 4.705058 2.155971 11 C 2.949232 2.575943 4.039785 3.538845 2.648453 12 H 3.649418 3.249933 4.705097 4.131125 3.298368 13 H 3.799879 3.357139 4.875960 4.235676 3.434056 14 C 2.513170 1.494428 3.505202 2.184303 3.033735 15 H 3.232495 2.121834 4.132580 2.476499 3.831072 16 H 3.222541 2.129580 4.132740 2.512025 3.794486 6 7 8 9 10 6 H 0.000000 7 H 1.772006 0.000000 8 C 2.174612 2.171162 0.000000 9 H 2.258191 2.812888 1.110648 0.000000 10 H 2.899356 2.238400 1.110564 1.766664 0.000000 11 C 3.335378 3.427877 1.539832 2.151614 2.164030 12 H 3.690088 4.210992 2.164013 2.233191 2.918422 13 H 4.225885 3.975705 2.151604 2.750547 2.233207 14 C 3.794426 3.831106 2.648434 3.434030 3.298353 15 H 4.383075 4.758769 3.427858 3.975676 4.210993 16 H 4.695229 4.383192 3.335414 4.225909 3.690145 11 12 13 14 15 11 C 0.000000 12 H 1.110574 0.000000 13 H 1.110655 1.766657 0.000000 14 C 1.537393 2.155974 2.159108 0.000000 15 H 2.171160 2.238432 2.812940 1.120858 0.000000 16 H 2.174614 2.899362 2.258233 1.107557 1.771998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.672786 1.330258 0.013945 2 6 0 -0.672706 1.330300 -0.013961 3 1 0 1.238412 2.263460 0.026086 4 1 0 -1.238282 2.263528 -0.026124 5 6 0 1.516631 0.096956 0.027193 6 1 0 2.154398 0.107164 0.932633 7 1 0 2.227334 0.163402 -0.836978 8 6 0 0.767621 -1.242914 -0.058868 9 1 0 1.162227 -1.911754 0.735158 10 1 0 1.045313 -1.728805 -1.018113 11 6 0 -0.767704 -1.242861 0.058851 12 1 0 -1.045401 -1.728792 1.018085 13 1 0 -1.162338 -1.911687 -0.735184 14 6 0 -1.516617 0.097030 -0.027167 15 1 0 -2.227272 0.163556 0.837047 16 1 0 -2.154457 0.107312 -0.932561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5960838 4.4319211 2.3941558 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2163848695 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000440 -0.000044 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.253598738678E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0001 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 -0.007002809 -0.013410069 -0.000518752 2 6 0.008118951 0.012766106 0.000518960 3 1 0.000178384 -0.001288012 0.000055581 4 1 0.001203997 0.000489503 -0.000054994 5 6 -0.001130324 -0.000033678 -0.004815146 6 1 -0.000196126 -0.000041502 0.001379701 7 1 -0.000388247 -0.002120990 0.003223807 8 6 -0.000153637 -0.000147142 -0.000383050 9 1 -0.000078072 0.000455752 -0.000992475 10 1 -0.001096822 -0.000501221 0.000576269 11 6 0.000071194 0.000204157 0.000384696 12 1 -0.000117295 0.001200645 -0.000579211 13 1 -0.000437889 -0.000158577 0.000992943 14 6 -0.000562159 0.000999975 0.004815029 15 1 0.001648697 0.001394856 -0.003224097 16 1 -0.000057842 0.000190199 -0.001379261 ------------------------------------------------------------------- Cartesian Forces: Max 0.013410069 RMS 0.003388097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016912989 RMS 0.002020444 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.09D-03 DEPred=-1.54D-03 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.4270D+00 4.3075D-01 Trust test= 7.07D-01 RLast= 1.44D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02015 0.02022 0.02066 0.02082 0.02109 Eigenvalues --- 0.03594 0.03925 0.04556 0.04966 0.06044 Eigenvalues --- 0.06233 0.06599 0.06738 0.09299 0.10135 Eigenvalues --- 0.10138 0.10567 0.10609 0.11230 0.12559 Eigenvalues --- 0.13328 0.15679 0.16000 0.21572 0.21827 Eigenvalues --- 0.21996 0.33579 0.33718 0.34569 0.37115 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37310 0.41514 0.42582 0.45515 0.46199 Eigenvalues --- 0.53037 0.79534 RFO step: Lambda=-4.37507751D-04 EMin= 2.01520790D-02 Quartic linear search produced a step of -0.20711. Iteration 1 RMS(Cart)= 0.00782505 RMS(Int)= 0.00004416 Iteration 2 RMS(Cart)= 0.00003696 RMS(Int)= 0.00002751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54316 -0.01691 -0.01200 -0.00772 -0.01971 2.52345 R2 2.06227 -0.00121 -0.00203 0.00082 -0.00122 2.06105 R3 2.82404 -0.00163 0.00048 -0.00388 -0.00340 2.82064 R4 2.06226 -0.00121 -0.00203 0.00081 -0.00122 2.06104 R5 2.82406 -0.00163 0.00048 -0.00389 -0.00341 2.82065 R6 2.09297 0.00109 -0.00081 0.00369 0.00287 2.09584 R7 2.11810 -0.00379 0.00362 -0.01447 -0.01085 2.10725 R8 2.90531 -0.00188 -0.00056 -0.00121 -0.00178 2.90353 R9 2.09882 -0.00079 0.00085 -0.00309 -0.00224 2.09658 R10 2.09866 -0.00108 0.00098 -0.00393 -0.00295 2.09571 R11 2.90986 -0.00280 -0.00040 -0.00276 -0.00317 2.90669 R12 2.09868 -0.00108 0.00098 -0.00394 -0.00296 2.09572 R13 2.09883 -0.00079 0.00085 -0.00310 -0.00224 2.09659 R14 2.90525 -0.00187 -0.00058 -0.00116 -0.00175 2.90351 R15 2.11811 -0.00379 0.00362 -0.01447 -0.01085 2.10727 R16 2.09298 0.00109 -0.00081 0.00368 0.00287 2.09585 A1 2.11577 -0.00103 -0.00532 0.00551 0.00020 2.11597 A2 2.17093 0.00112 0.00097 -0.00055 0.00045 2.17138 A3 1.99648 -0.00009 0.00432 -0.00498 -0.00067 1.99582 A4 2.11578 -0.00103 -0.00531 0.00551 0.00020 2.11598 A5 2.17092 0.00112 0.00097 -0.00054 0.00046 2.17138 A6 1.99648 -0.00009 0.00432 -0.00499 -0.00067 1.99582 A7 1.90159 -0.00023 0.00275 -0.00692 -0.00413 1.89746 A8 1.87788 0.00004 -0.00313 0.00727 0.00411 1.88200 A9 2.03045 0.00062 0.00014 0.00224 0.00238 2.03282 A10 1.83862 0.00016 0.00060 -0.00031 0.00028 1.83890 A11 1.91169 -0.00034 0.00065 -0.00414 -0.00346 1.90823 A12 1.89380 -0.00029 -0.00111 0.00193 0.00082 1.89462 A13 1.88779 0.00037 0.00181 -0.00438 -0.00253 1.88526 A14 1.88371 0.00074 -0.00212 0.00744 0.00528 1.88899 A15 2.07310 -0.00177 -0.00102 -0.00282 -0.00385 2.06926 A16 1.83920 -0.00025 0.00087 -0.00104 -0.00017 1.83903 A17 1.87509 0.00071 -0.00082 0.00418 0.00334 1.87843 A18 1.89163 0.00034 0.00153 -0.00332 -0.00175 1.88988 A19 1.89160 0.00034 0.00153 -0.00330 -0.00173 1.88987 A20 1.87507 0.00071 -0.00082 0.00419 0.00334 1.87841 A21 2.07311 -0.00178 -0.00102 -0.00283 -0.00385 2.06926 A22 1.83917 -0.00025 0.00087 -0.00103 -0.00017 1.83901 A23 1.88374 0.00073 -0.00212 0.00742 0.00527 1.88901 A24 1.88782 0.00037 0.00181 -0.00440 -0.00255 1.88528 A25 2.03046 0.00062 0.00015 0.00222 0.00237 2.03283 A26 1.87784 0.00004 -0.00314 0.00729 0.00413 1.88198 A27 1.90157 -0.00023 0.00275 -0.00690 -0.00412 1.89745 A28 1.89383 -0.00029 -0.00111 0.00193 0.00081 1.89464 A29 1.91173 -0.00034 0.00065 -0.00416 -0.00348 1.90825 A30 1.83859 0.00016 0.00060 -0.00030 0.00029 1.83888 D1 0.00090 0.00014 -0.00035 0.00541 0.00513 0.00603 D2 -3.13767 0.00030 -0.00470 0.01323 0.00857 -3.12910 D3 -3.13768 0.00030 -0.00469 0.01322 0.00856 -3.12912 D4 0.00693 0.00045 -0.00904 0.02104 0.01200 0.01893 D5 -2.12270 0.00003 0.00242 -0.00125 0.00114 -2.12156 D6 2.17551 -0.00007 0.00199 -0.00119 0.00077 2.17628 D7 0.04784 -0.00015 0.00574 -0.01091 -0.00517 0.04267 D8 1.02172 0.00017 -0.00174 0.00607 0.00436 1.02608 D9 -0.96325 0.00008 -0.00217 0.00613 0.00399 -0.95926 D10 -3.09093 0.00000 0.00158 -0.00359 -0.00195 -3.09288 D11 0.04778 -0.00015 0.00575 -0.01094 -0.00519 0.04259 D12 2.17547 -0.00007 0.00200 -0.00121 0.00075 2.17621 D13 -2.12281 0.00003 0.00242 -0.00125 0.00115 -2.12166 D14 -3.09098 -0.00001 0.00158 -0.00360 -0.00196 -3.09294 D15 -0.96329 0.00008 -0.00217 0.00612 0.00397 -0.95932 D16 1.02162 0.00017 -0.00175 0.00609 0.00437 1.02599 D17 -2.29731 -0.00020 0.00061 -0.00721 -0.00665 -2.30395 D18 2.00413 -0.00047 -0.00022 -0.00754 -0.00782 1.99631 D19 -0.15610 -0.00023 0.00029 -0.00739 -0.00713 -0.16323 D20 -0.13195 -0.00032 0.00502 -0.01832 -0.01331 -0.14526 D21 -2.11370 -0.00058 0.00418 -0.01865 -0.01448 -2.12819 D22 2.00925 -0.00035 0.00470 -0.01850 -0.01380 1.99545 D23 1.86662 -0.00046 0.00547 -0.01983 -0.01437 1.85225 D24 -0.11513 -0.00073 0.00463 -0.02017 -0.01554 -0.13068 D25 -2.27537 -0.00049 0.00515 -0.02001 -0.01486 -2.29022 D26 -1.94364 0.00016 -0.00067 0.01013 0.00942 -1.93422 D27 2.36026 -0.00007 -0.00201 0.01084 0.00879 2.36905 D28 0.21271 0.00012 -0.00301 0.01526 0.01219 0.22490 D29 0.20387 -0.00002 0.00033 0.00572 0.00604 0.20991 D30 -1.77541 -0.00025 -0.00101 0.00644 0.00541 -1.77000 D31 2.36023 -0.00007 -0.00201 0.01086 0.00881 2.36904 D32 2.18322 0.00021 0.00167 0.00499 0.00664 2.18986 D33 0.20393 -0.00002 0.00033 0.00570 0.00602 0.20995 D34 -1.94361 0.00016 -0.00067 0.01012 0.00941 -1.93420 D35 -0.15605 -0.00023 0.00029 -0.00736 -0.00711 -0.16316 D36 -2.27529 -0.00049 0.00515 -0.02000 -0.01485 -2.29014 D37 2.00932 -0.00035 0.00470 -0.01849 -0.01379 1.99554 D38 2.00418 -0.00047 -0.00023 -0.00750 -0.00779 1.99639 D39 -0.11506 -0.00073 0.00463 -0.02014 -0.01553 -0.13059 D40 -2.11364 -0.00058 0.00418 -0.01862 -0.01446 -2.12810 D41 -2.29726 -0.00020 0.00061 -0.00718 -0.00662 -2.30388 D42 1.86668 -0.00046 0.00546 -0.01982 -0.01436 1.85232 D43 -0.13189 -0.00032 0.00501 -0.01830 -0.01330 -0.14518 Item Value Threshold Converged? Maximum Force 0.016913 0.000450 NO RMS Force 0.002020 0.000300 NO Maximum Displacement 0.021688 0.001800 NO RMS Displacement 0.007833 0.001200 NO Predicted change in Energy=-3.113090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234432 2.151639 0.043112 2 6 0 -0.900628 0.997744 -0.045638 3 1 0 -0.759962 3.106505 0.083019 4 1 0 -1.990292 0.975474 -0.086524 5 6 0 1.253157 2.265487 0.088198 6 1 0 1.542155 2.784179 1.024938 7 1 0 1.568592 2.946930 -0.736185 8 6 0 2.044400 0.953890 -0.031915 9 1 0 2.808799 0.939396 0.772071 10 1 0 2.616910 0.979775 -0.981361 11 6 0 1.275917 -0.376999 0.032020 12 1 0 1.538938 -0.885303 0.981939 13 1 0 1.671336 -1.032162 -0.771302 14 6 0 -0.255463 -0.347535 -0.089412 15 1 0 -0.688654 -0.960931 0.734953 16 1 0 -0.559421 -0.857678 -1.026114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335353 0.000000 3 H 1.090662 2.117359 0.000000 4 H 2.117360 1.090658 2.466526 0.000000 5 C 1.492620 2.502773 2.181739 3.494942 0.000000 6 H 2.126111 3.210089 2.508156 4.121279 1.109072 7 H 2.119124 3.220750 2.473605 4.119994 1.115111 8 C 2.575521 2.945386 3.537147 4.035119 1.536483 9 H 3.355915 3.798934 4.231691 4.875424 2.155509 10 H 3.248532 3.639914 4.130272 4.693300 2.157970 11 C 2.945385 2.575520 4.035122 3.537140 2.643181 12 H 3.639952 3.248579 4.693349 4.130323 3.287540 13 H 3.798922 3.355906 4.875411 4.231671 3.433381 14 C 2.502773 1.492625 3.494945 2.181741 3.022476 15 H 3.220723 2.119119 4.119968 2.473611 3.820823 16 H 3.210117 2.126111 4.121303 2.508120 3.779059 6 7 8 9 10 6 H 0.000000 7 H 1.768824 0.000000 8 C 2.172360 2.166703 0.000000 9 H 2.252011 2.800561 1.109463 0.000000 10 H 2.904515 2.242495 1.109002 1.764362 0.000000 11 C 3.324127 3.424077 1.538154 2.151813 2.160101 12 H 3.669735 4.199862 2.160097 2.232962 2.914633 13 H 4.219908 3.980574 2.151807 2.750066 2.232964 14 C 3.778999 3.820863 2.643176 3.433372 3.287530 15 H 4.368804 4.746660 3.424063 3.980552 4.199860 16 H 4.678307 4.368929 3.324168 4.219935 3.669784 11 12 13 14 15 11 C 0.000000 12 H 1.109008 0.000000 13 H 1.109468 1.764355 0.000000 14 C 1.536470 2.157976 2.155514 0.000000 15 H 2.166710 2.242518 2.800612 1.115117 0.000000 16 H 2.172364 2.904505 2.252032 1.109075 1.768819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.667482 1.329240 0.016632 2 6 0 -0.667456 1.329254 -0.016652 3 1 0 1.232827 2.261786 0.033528 4 1 0 -1.232785 2.261805 -0.033575 5 6 0 1.511016 0.097868 0.026030 6 1 0 2.143144 0.106468 0.937283 7 1 0 2.223964 0.165852 -0.828696 8 6 0 0.766407 -1.243120 -0.063893 9 1 0 1.169157 -1.912760 0.723688 10 1 0 1.035342 -1.725494 -1.025597 11 6 0 -0.766432 -1.243103 0.063874 12 1 0 -1.035370 -1.725530 1.025558 13 1 0 -1.169187 -1.912723 -0.723728 14 6 0 -1.511012 0.097890 -0.025997 15 1 0 -2.223908 0.165910 0.828778 16 1 0 -2.143214 0.106521 -0.937201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991935 4.4626411 2.4040114 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3967283520 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000176 -0.000010 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.213559781588E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0001 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 -0.001755055 -0.002390569 -0.000395752 2 6 0.001196743 0.002713012 0.000395631 3 1 0.000006028 -0.000181023 -0.000020634 4 1 0.000158488 0.000085471 0.000020298 5 6 0.000326814 0.000183129 -0.001845510 6 1 -0.000117558 -0.000033867 0.001072486 7 1 0.000239230 -0.000487778 0.001183047 8 6 -0.000135949 -0.000162385 -0.000509158 9 1 0.000463998 0.000150660 -0.000547397 10 1 -0.000727547 -0.000020956 -0.000146712 11 6 0.000081694 0.000196144 0.000510102 12 1 -0.000347901 0.000641631 0.000144629 13 1 0.000098933 -0.000475984 0.000548074 14 6 -0.000006872 -0.000373015 0.001846545 15 1 0.000545558 0.000037017 -0.001183724 16 1 -0.000026605 0.000118513 -0.001071925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713012 RMS 0.000836345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002871979 RMS 0.000424632 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.00D-04 DEPred=-3.11D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 1.4270D+00 2.0835D-01 Trust test= 1.29D+00 RLast= 6.94D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01351 0.02015 0.02068 0.02083 0.02109 Eigenvalues --- 0.03620 0.03936 0.04574 0.04957 0.06047 Eigenvalues --- 0.06237 0.06605 0.06737 0.09315 0.10107 Eigenvalues --- 0.10119 0.10587 0.10610 0.11231 0.12600 Eigenvalues --- 0.13315 0.15734 0.16000 0.21644 0.21814 Eigenvalues --- 0.21997 0.32593 0.33717 0.33955 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37265 Eigenvalues --- 0.37506 0.41485 0.43209 0.45510 0.46270 Eigenvalues --- 0.53379 0.75010 RFO step: Lambda=-1.60743682D-04 EMin= 1.35111083D-02 Quartic linear search produced a step of 0.43730. Iteration 1 RMS(Cart)= 0.01202423 RMS(Int)= 0.00008671 Iteration 2 RMS(Cart)= 0.00010340 RMS(Int)= 0.00002003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52345 -0.00287 -0.00862 0.00184 -0.00676 2.51669 R2 2.06105 -0.00016 -0.00053 0.00078 0.00025 2.06130 R3 2.82064 0.00033 -0.00149 0.00179 0.00031 2.82095 R4 2.06104 -0.00016 -0.00053 0.00078 0.00025 2.06130 R5 2.82065 0.00033 -0.00149 0.00178 0.00030 2.82095 R6 2.09584 0.00086 0.00126 0.00363 0.00489 2.10073 R7 2.10725 -0.00111 -0.00474 -0.00465 -0.00940 2.09786 R8 2.90353 -0.00041 -0.00078 -0.00006 -0.00085 2.90268 R9 2.09658 -0.00008 -0.00098 -0.00029 -0.00127 2.09531 R10 2.09571 -0.00025 -0.00129 -0.00095 -0.00224 2.09347 R11 2.90669 -0.00051 -0.00139 -0.00019 -0.00159 2.90510 R12 2.09572 -0.00025 -0.00129 -0.00096 -0.00225 2.09347 R13 2.09659 -0.00008 -0.00098 -0.00030 -0.00128 2.09531 R14 2.90351 -0.00041 -0.00076 -0.00005 -0.00082 2.90269 R15 2.10727 -0.00111 -0.00474 -0.00466 -0.00940 2.09786 R16 2.09585 0.00086 0.00125 0.00363 0.00488 2.10073 A1 2.11597 -0.00015 0.00009 0.00215 0.00225 2.11822 A2 2.17138 0.00014 0.00020 -0.00038 -0.00020 2.17118 A3 1.99582 0.00002 -0.00029 -0.00177 -0.00205 1.99376 A4 2.11598 -0.00015 0.00009 0.00214 0.00224 2.11821 A5 2.17138 0.00014 0.00020 -0.00037 -0.00019 2.17119 A6 1.99582 0.00002 -0.00029 -0.00177 -0.00205 1.99376 A7 1.89746 -0.00004 -0.00181 -0.00270 -0.00449 1.89297 A8 1.88200 0.00020 0.00180 0.00566 0.00746 1.88945 A9 2.03282 0.00004 0.00104 -0.00084 0.00013 2.03295 A10 1.83890 0.00004 0.00012 0.00014 0.00027 1.83917 A11 1.90823 -0.00011 -0.00151 -0.00234 -0.00385 1.90438 A12 1.89462 -0.00013 0.00036 0.00029 0.00064 1.89526 A13 1.88526 -0.00001 -0.00111 -0.00200 -0.00307 1.88219 A14 1.88899 0.00006 0.00231 0.00153 0.00385 1.89284 A15 2.06926 -0.00020 -0.00168 -0.00056 -0.00232 2.06694 A16 1.83903 -0.00003 -0.00008 -0.00054 -0.00062 1.83841 A17 1.87843 0.00011 0.00146 0.00112 0.00259 1.88101 A18 1.88988 0.00009 -0.00077 0.00041 -0.00032 1.88956 A19 1.88987 0.00009 -0.00076 0.00042 -0.00030 1.88957 A20 1.87841 0.00011 0.00146 0.00113 0.00260 1.88101 A21 2.06926 -0.00020 -0.00168 -0.00057 -0.00233 2.06694 A22 1.83901 -0.00003 -0.00007 -0.00053 -0.00061 1.83840 A23 1.88901 0.00006 0.00230 0.00152 0.00383 1.89284 A24 1.88528 -0.00001 -0.00111 -0.00201 -0.00309 1.88219 A25 2.03283 0.00004 0.00103 -0.00084 0.00013 2.03296 A26 1.88198 0.00020 0.00181 0.00567 0.00748 1.88945 A27 1.89745 -0.00004 -0.00180 -0.00268 -0.00447 1.89298 A28 1.89464 -0.00013 0.00035 0.00028 0.00062 1.89526 A29 1.90825 -0.00011 -0.00152 -0.00235 -0.00387 1.90437 A30 1.83888 0.00004 0.00013 0.00016 0.00029 1.83917 D1 0.00603 0.00009 0.00224 0.00527 0.00751 0.01354 D2 -3.12910 0.00010 0.00375 0.00507 0.00882 -3.12028 D3 -3.12912 0.00010 0.00374 0.00506 0.00881 -3.12031 D4 0.01893 0.00012 0.00525 0.00486 0.01012 0.02905 D5 -2.12156 0.00016 0.00050 0.00768 0.00817 -2.11339 D6 2.17628 0.00003 0.00034 0.00596 0.00630 2.18258 D7 0.04267 0.00000 -0.00226 0.00169 -0.00058 0.04209 D8 1.02608 0.00017 0.00191 0.00747 0.00937 1.03545 D9 -0.95926 0.00004 0.00174 0.00576 0.00751 -0.95176 D10 -3.09288 0.00002 -0.00085 0.00148 0.00062 -3.09225 D11 0.04259 0.00000 -0.00227 0.00166 -0.00061 0.04198 D12 2.17621 0.00002 0.00033 0.00593 0.00626 2.18248 D13 -2.12166 0.00016 0.00050 0.00767 0.00817 -2.11350 D14 -3.09294 0.00001 -0.00086 0.00146 0.00060 -3.09235 D15 -0.95932 0.00004 0.00174 0.00573 0.00747 -0.95185 D16 1.02599 0.00017 0.00191 0.00747 0.00937 1.03537 D17 -2.30395 -0.00021 -0.00291 -0.01375 -0.01667 -2.32062 D18 1.99631 -0.00019 -0.00342 -0.01288 -0.01632 1.97999 D19 -0.16323 -0.00021 -0.00312 -0.01435 -0.01748 -0.18071 D20 -0.14526 -0.00033 -0.00582 -0.01996 -0.02578 -0.17105 D21 -2.12819 -0.00031 -0.00633 -0.01909 -0.02543 -2.15362 D22 1.99545 -0.00033 -0.00603 -0.02055 -0.02659 1.96886 D23 1.85225 -0.00040 -0.00629 -0.02086 -0.02715 1.82510 D24 -0.13068 -0.00039 -0.00680 -0.01999 -0.02680 -0.15747 D25 -2.29022 -0.00041 -0.00650 -0.02146 -0.02795 -2.31818 D26 -1.93422 0.00028 0.00412 0.01873 0.02284 -1.91138 D27 2.36905 0.00021 0.00384 0.01857 0.02240 2.39145 D28 0.22490 0.00028 0.00533 0.02074 0.02605 0.25095 D29 0.20991 0.00021 0.00264 0.01657 0.01921 0.22912 D30 -1.77000 0.00014 0.00237 0.01642 0.01877 -1.75123 D31 2.36904 0.00021 0.00385 0.01859 0.02242 2.39145 D32 2.18986 0.00027 0.00290 0.01670 0.01961 2.20947 D33 0.20995 0.00021 0.00263 0.01655 0.01917 0.22912 D34 -1.93420 0.00027 0.00412 0.01872 0.02283 -1.91137 D35 -0.16316 -0.00021 -0.00311 -0.01432 -0.01745 -0.18061 D36 -2.29014 -0.00041 -0.00649 -0.02144 -0.02793 -2.31808 D37 1.99554 -0.00033 -0.00603 -0.02053 -0.02656 1.96897 D38 1.99639 -0.00019 -0.00340 -0.01285 -0.01628 1.98011 D39 -0.13059 -0.00039 -0.00679 -0.01997 -0.02677 -0.15736 D40 -2.12810 -0.00031 -0.00632 -0.01906 -0.02540 -2.15349 D41 -2.30388 -0.00021 -0.00290 -0.01372 -0.01663 -2.32051 D42 1.85232 -0.00040 -0.00628 -0.02084 -0.02712 1.82520 D43 -0.14518 -0.00033 -0.00582 -0.01993 -0.02575 -0.17094 Item Value Threshold Converged? Maximum Force 0.002872 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.041110 0.001800 NO RMS Displacement 0.012034 0.001200 NO Predicted change in Energy=-1.300920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235635 2.150085 0.045387 2 6 0 -0.899879 0.999563 -0.047924 3 1 0 -0.759269 3.105887 0.090961 4 1 0 -1.989402 0.975185 -0.094491 5 6 0 1.252212 2.263919 0.087300 6 1 0 1.539887 2.771304 1.033657 7 1 0 1.571435 2.951171 -0.723990 8 6 0 2.043253 0.953544 -0.041411 9 1 0 2.819481 0.946142 0.750317 10 1 0 2.601049 0.973255 -0.998351 11 6 0 1.275644 -0.375826 0.041515 12 1 0 1.536637 -0.868310 0.998908 13 1 0 1.670795 -1.044763 -0.749559 14 6 0 -0.254588 -0.345931 -0.088499 15 1 0 -0.690878 -0.965508 0.722788 16 1 0 -0.549387 -0.849303 -1.034807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331775 0.000000 3 H 1.090791 2.115575 0.000000 4 H 2.115574 1.090790 2.467288 0.000000 5 C 1.492784 2.499675 2.180591 3.493128 0.000000 6 H 2.124870 3.203332 2.507337 4.117602 1.111660 7 H 2.121128 3.220750 2.473916 4.120722 1.110139 8 C 2.575379 2.943498 3.536132 4.033062 1.536032 9 H 3.358592 3.804429 4.231630 4.882612 2.152315 10 H 3.243624 3.627740 4.126312 4.678590 2.159586 11 C 2.943502 2.575382 4.033068 3.536135 2.640246 12 H 3.627790 3.243674 4.678653 4.126373 3.274567 13 H 3.804401 3.358560 4.882578 4.231588 3.438447 14 C 2.499676 1.492783 3.493130 2.180588 3.018720 15 H 3.220720 2.121128 4.120696 2.473944 3.822126 16 H 3.203371 2.124874 4.117636 2.507308 3.767895 6 7 8 9 10 6 H 0.000000 7 H 1.767107 0.000000 8 C 2.171036 2.163109 0.000000 9 H 2.246967 2.784123 1.108791 0.000000 10 H 2.913435 2.246671 1.107817 1.762467 0.000000 11 C 3.310377 3.426719 1.537311 2.152540 2.158249 12 H 3.639781 4.190230 2.158258 2.236005 2.917770 13 H 4.214186 3.997251 2.152540 2.744596 2.235993 14 C 3.767828 3.822184 2.640251 3.438453 3.274560 15 H 4.363109 4.748853 3.426694 3.997222 4.190216 16 H 4.663947 4.363266 3.310419 4.214209 3.639820 11 12 13 14 15 11 C 0.000000 12 H 1.107817 0.000000 13 H 1.108792 1.762461 0.000000 14 C 1.536036 2.159588 2.152316 0.000000 15 H 2.163115 2.246668 2.784167 1.110140 0.000000 16 H 2.171034 2.913393 2.246949 1.111660 1.767106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.665613 1.329261 0.019474 2 6 0 -0.665592 1.329270 -0.019502 3 1 0 1.232932 2.260631 0.042376 4 1 0 -1.232897 2.260646 -0.042441 5 6 0 1.509130 0.097662 0.026310 6 1 0 2.130540 0.101748 0.948060 7 1 0 2.230156 0.165266 -0.815093 8 6 0 0.765195 -1.242537 -0.072788 9 1 0 1.178916 -1.918869 0.702343 10 1 0 1.021835 -1.715249 -1.041260 11 6 0 -0.765210 -1.242531 0.072763 12 1 0 -1.021868 -1.715298 1.041204 13 1 0 -1.178939 -1.918812 -0.702408 14 6 0 -1.509131 0.097686 -0.026263 15 1 0 -2.230083 0.165302 0.815205 16 1 0 -2.130625 0.101776 -0.947956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6007935 4.4733107 2.4083021 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4669388240 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000108 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.194012045563E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0001 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 0.000565134 0.001814384 -0.000730229 2 6 -0.001289539 -0.001396421 0.000730467 3 1 -0.000111674 -0.000089943 -0.000214700 4 1 0.000021239 0.000141911 0.000214063 5 6 0.000399699 -0.000285156 0.001428381 6 1 -0.000297474 -0.000259468 0.000251831 7 1 0.000433448 0.000833003 -0.000460672 8 6 -0.000185332 -0.000244418 -0.000623216 9 1 0.000829643 -0.000184284 -0.000302904 10 1 -0.000576377 0.000244793 -0.000728974 11 6 0.000116133 0.000281700 0.000622995 12 1 -0.000500629 0.000378012 0.000728474 13 1 0.000574231 -0.000625945 0.000303430 14 6 0.000450415 -0.000204806 -0.001427564 15 1 -0.000504746 -0.000790696 0.000460531 16 1 0.000075830 0.000387336 -0.000251912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814384 RMS 0.000646329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840298 RMS 0.000332601 Search for a local minimum. Step number 6 out of a maximum of 99 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 3 4 5 6 DE= -1.95D-04 DEPred=-1.30D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.4270D+00 3.7678D-01 Trust test= 1.50D+00 RLast= 1.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00385 0.02015 0.02072 0.02110 0.02117 Eigenvalues --- 0.03942 0.04097 0.04723 0.04959 0.06048 Eigenvalues --- 0.06238 0.06628 0.06741 0.09611 0.10088 Eigenvalues --- 0.10108 0.10586 0.10722 0.11218 0.12599 Eigenvalues --- 0.13306 0.16000 0.16028 0.21709 0.21772 Eigenvalues --- 0.21998 0.33717 0.33861 0.36973 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37275 Eigenvalues --- 0.40733 0.41466 0.43687 0.45509 0.46326 Eigenvalues --- 0.54347 0.99167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.76572763D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30255 -1.30255 Iteration 1 RMS(Cart)= 0.03213009 RMS(Int)= 0.00059650 Iteration 2 RMS(Cart)= 0.00073916 RMS(Int)= 0.00015588 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51669 0.00184 -0.00881 0.00168 -0.00695 2.50974 R2 2.06130 -0.00003 0.00032 0.00009 0.00041 2.06171 R3 2.82095 0.00049 0.00040 -0.00065 -0.00014 2.82081 R4 2.06130 -0.00003 0.00033 0.00010 0.00042 2.06172 R5 2.82095 0.00049 0.00039 -0.00065 -0.00016 2.82079 R6 2.10073 0.00002 0.00637 0.00215 0.00852 2.10926 R7 2.09786 0.00098 -0.01224 -0.00405 -0.01629 2.08157 R8 2.90268 0.00037 -0.00111 0.00023 -0.00098 2.90170 R9 2.09531 0.00037 -0.00165 -0.00015 -0.00180 2.09351 R10 2.09347 0.00034 -0.00292 -0.00076 -0.00367 2.08980 R11 2.90510 0.00029 -0.00208 -0.00137 -0.00363 2.90147 R12 2.09347 0.00034 -0.00293 -0.00076 -0.00369 2.08978 R13 2.09531 0.00037 -0.00167 -0.00015 -0.00181 2.09350 R14 2.90269 0.00036 -0.00107 0.00025 -0.00091 2.90178 R15 2.09786 0.00098 -0.01225 -0.00405 -0.01630 2.08156 R16 2.10073 0.00002 0.00636 0.00215 0.00851 2.10925 A1 2.11822 -0.00009 0.00292 0.00196 0.00494 2.12315 A2 2.17118 -0.00013 -0.00026 -0.00065 -0.00103 2.17015 A3 1.99376 0.00022 -0.00267 -0.00130 -0.00392 1.98984 A4 2.11821 -0.00009 0.00291 0.00195 0.00492 2.12314 A5 2.17119 -0.00013 -0.00025 -0.00065 -0.00101 2.17017 A6 1.99376 0.00022 -0.00268 -0.00131 -0.00393 1.98984 A7 1.89297 0.00000 -0.00584 -0.00338 -0.00912 1.88385 A8 1.88945 -0.00003 0.00971 0.00257 0.01239 1.90184 A9 2.03295 -0.00011 0.00017 -0.00084 -0.00116 2.03180 A10 1.83917 0.00000 0.00035 0.00054 0.00089 1.84006 A11 1.90438 0.00008 -0.00501 -0.00032 -0.00528 1.89910 A12 1.89526 0.00006 0.00083 0.00159 0.00249 1.89775 A13 1.88219 -0.00001 -0.00399 -0.00116 -0.00489 1.87730 A14 1.89284 -0.00015 0.00502 0.00293 0.00813 1.90097 A15 2.06694 0.00021 -0.00302 -0.00248 -0.00621 2.06073 A16 1.83841 0.00004 -0.00081 -0.00006 -0.00096 1.83744 A17 1.88101 -0.00016 0.00337 0.00045 0.00398 1.88500 A18 1.88956 0.00005 -0.00042 0.00052 0.00035 1.88991 A19 1.88957 0.00005 -0.00039 0.00053 0.00038 1.88995 A20 1.88101 -0.00016 0.00339 0.00045 0.00400 1.88501 A21 2.06694 0.00021 -0.00303 -0.00249 -0.00622 2.06072 A22 1.83840 0.00004 -0.00079 -0.00005 -0.00093 1.83746 A23 1.89284 -0.00015 0.00499 0.00292 0.00810 1.90093 A24 1.88219 -0.00001 -0.00402 -0.00116 -0.00493 1.87726 A25 2.03296 -0.00011 0.00016 -0.00084 -0.00117 2.03179 A26 1.88945 -0.00003 0.00974 0.00258 0.01242 1.90187 A27 1.89298 0.00000 -0.00582 -0.00338 -0.00910 1.88388 A28 1.89526 0.00006 0.00081 0.00159 0.00247 1.89773 A29 1.90437 0.00008 -0.00505 -0.00033 -0.00532 1.89905 A30 1.83917 0.00000 0.00037 0.00055 0.00092 1.84008 D1 0.01354 0.00000 0.00978 0.00170 0.01147 0.02501 D2 -3.12028 -0.00008 0.01149 0.00178 0.01327 -3.10701 D3 -3.12031 -0.00008 0.01148 0.00177 0.01325 -3.10705 D4 0.02905 -0.00015 0.01318 0.00186 0.01505 0.04411 D5 -2.11339 0.00016 0.01064 0.01273 0.02336 -2.09003 D6 2.18258 0.00017 0.00821 0.01250 0.02070 2.20328 D7 0.04209 0.00019 -0.00075 0.00892 0.00816 0.05025 D8 1.03545 0.00009 0.01221 0.01278 0.02499 1.06044 D9 -0.95176 0.00010 0.00978 0.01255 0.02233 -0.92943 D10 -3.09225 0.00012 0.00081 0.00898 0.00979 -3.08246 D11 0.04198 0.00019 -0.00080 0.00888 0.00808 0.05005 D12 2.18248 0.00017 0.00816 0.01245 0.02060 2.20308 D13 -2.11350 0.00016 0.01064 0.01269 0.02332 -2.09017 D14 -3.09235 0.00012 0.00078 0.00894 0.00972 -3.08263 D15 -0.95185 0.00010 0.00973 0.01251 0.02224 -0.92960 D16 1.03537 0.00009 0.01221 0.01276 0.02496 1.06033 D17 -2.32062 -0.00023 -0.02172 -0.02789 -0.04961 -2.37023 D18 1.97999 -0.00020 -0.02126 -0.02869 -0.05003 1.92996 D19 -0.18071 -0.00030 -0.02277 -0.03007 -0.05284 -0.23355 D20 -0.17105 -0.00024 -0.03358 -0.03330 -0.06689 -0.23794 D21 -2.15362 -0.00022 -0.03313 -0.03410 -0.06731 -2.22093 D22 1.96886 -0.00032 -0.03463 -0.03548 -0.07012 1.89874 D23 1.82510 -0.00017 -0.03536 -0.03199 -0.06730 1.75780 D24 -0.15747 -0.00014 -0.03490 -0.03278 -0.06772 -0.22519 D25 -2.31818 -0.00024 -0.03641 -0.03417 -0.07053 -2.38870 D26 -1.91138 0.00042 0.02975 0.03831 0.06806 -1.84333 D27 2.39145 0.00042 0.02917 0.03789 0.06695 2.45840 D28 0.25095 0.00042 0.03393 0.04088 0.07472 0.32567 D29 0.22912 0.00042 0.02502 0.03533 0.06033 0.28945 D30 -1.75123 0.00042 0.02444 0.03490 0.05923 -1.69200 D31 2.39145 0.00042 0.02920 0.03790 0.06699 2.45845 D32 2.20947 0.00042 0.02555 0.03574 0.06138 2.27085 D33 0.22912 0.00042 0.02497 0.03531 0.06027 0.28939 D34 -1.91137 0.00042 0.02973 0.03831 0.06804 -1.84334 D35 -0.18061 -0.00030 -0.02273 -0.03003 -0.05276 -0.23336 D36 -2.31808 -0.00024 -0.03638 -0.03412 -0.07046 -2.38853 D37 1.96897 -0.00032 -0.03460 -0.03544 -0.07005 1.89893 D38 1.98011 -0.00020 -0.02120 -0.02864 -0.04994 1.93018 D39 -0.15736 -0.00014 -0.03486 -0.03274 -0.06764 -0.22499 D40 -2.15349 -0.00022 -0.03308 -0.03406 -0.06722 -2.22072 D41 -2.32051 -0.00023 -0.02167 -0.02784 -0.04951 -2.37003 D42 1.82520 -0.00017 -0.03533 -0.03194 -0.06721 1.75799 D43 -0.17094 -0.00024 -0.03354 -0.03326 -0.06680 -0.23774 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.113551 0.001800 NO RMS Displacement 0.032196 0.001200 NO Predicted change in Energy=-2.313378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236466 2.148012 0.050354 2 6 0 -0.898489 1.001317 -0.052925 3 1 0 -0.755830 3.105860 0.105937 4 1 0 -1.987644 0.972225 -0.109535 5 6 0 1.251470 2.260724 0.089444 6 1 0 1.534690 2.738525 1.057603 7 1 0 1.577780 2.965521 -0.691665 8 6 0 2.039930 0.952336 -0.066304 9 1 0 2.849212 0.957673 0.690228 10 1 0 2.555528 0.958735 -1.044605 11 6 0 1.275026 -0.372330 0.066401 12 1 0 1.526430 -0.821629 1.045103 13 1 0 1.675585 -1.076219 -0.689498 14 6 0 -0.252212 -0.343694 -0.090607 15 1 0 -0.700079 -0.978157 0.690547 16 1 0 -0.523579 -0.828487 -1.058678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328100 0.000000 3 H 1.091010 2.115346 0.000000 4 H 2.115340 1.091013 2.473094 0.000000 5 C 1.492711 2.495736 2.178022 3.491659 0.000000 6 H 2.121379 3.189282 2.507406 4.109607 1.116171 7 H 2.123770 3.224592 2.470141 4.126058 1.101521 8 C 2.573951 2.938857 3.533214 4.027855 1.535515 9 H 3.368643 3.820922 4.237031 4.902552 2.147479 10 H 3.226227 3.593810 4.110837 4.638421 2.163749 11 C 2.938875 2.573968 4.027871 3.533242 2.633260 12 H 3.593897 3.226303 4.638525 4.110938 3.238795 13 H 3.820862 3.368566 4.902477 4.236948 3.452799 14 C 2.495740 1.492699 3.491659 2.178010 3.012719 15 H 3.224549 2.123779 4.126024 2.470212 3.828867 16 H 3.189346 2.121386 4.109666 2.507373 3.743289 6 7 8 9 10 6 H 0.000000 7 H 1.764460 0.000000 8 C 2.170001 2.158141 0.000000 9 H 2.243740 2.749113 1.107839 0.000000 10 H 2.937522 2.260033 1.105873 1.759516 0.000000 11 C 3.275259 3.436215 1.535392 2.153167 2.155401 12 H 3.560186 4.166714 2.155426 2.245352 2.931829 13 H 4.198152 4.042924 2.153173 2.723557 2.245315 14 C 3.743191 3.828974 2.633287 3.452838 3.238801 15 H 4.352316 4.759386 3.436172 4.042883 4.166687 16 H 4.630193 4.352574 3.275319 4.198185 3.560233 11 12 13 14 15 11 C 0.000000 12 H 1.105862 0.000000 13 H 1.107832 1.759517 0.000000 14 C 1.535554 2.163752 2.147478 0.000000 15 H 2.158153 2.259989 2.749167 1.101513 0.000000 16 H 2.169992 2.937427 2.243655 1.116165 1.764467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.663547 1.328737 0.025296 2 6 0 -0.663587 1.328710 -0.025344 3 1 0 1.235119 2.257441 0.058697 4 1 0 -1.235182 2.257403 -0.058812 5 6 0 1.506047 0.096522 0.030311 6 1 0 2.099437 0.089672 0.975657 7 1 0 2.247957 0.166767 -0.780850 8 6 0 0.761614 -1.240452 -0.096679 9 1 0 1.200602 -1.939015 0.642650 10 1 0 0.985926 -1.683255 -1.084892 11 6 0 -0.761559 -1.240498 0.096639 12 1 0 -0.985895 -1.683388 1.084795 13 1 0 -1.200530 -1.938965 -0.642779 14 6 0 -1.506063 0.096493 -0.030227 15 1 0 -2.247844 0.166686 0.781048 16 1 0 -2.099578 0.089583 -0.975487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6060004 4.4900390 2.4176684 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5923327590 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000270 -0.000012 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.155989387468E-02 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0001 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 0.002685067 0.006435813 -0.001507784 2 6 -0.004240274 -0.005538170 0.001508599 3 1 -0.000442347 -0.000170165 -0.000529933 4 1 -0.000073739 0.000468397 0.000528592 5 6 0.000524265 -0.001570995 0.007111346 6 1 -0.000440366 -0.000649165 -0.001178518 7 1 0.001020278 0.003187554 -0.003220868 8 6 -0.000097204 -0.000050821 -0.000859145 9 1 0.001478325 -0.000669927 -0.000028737 10 1 -0.000522565 0.000763904 -0.001712318 11 6 -0.000030094 0.000112042 0.000856068 12 1 -0.000920587 0.000071763 0.001714257 13 1 0.001322699 -0.000946529 0.000029260 14 6 0.001655309 0.000324970 -0.007110506 15 1 -0.002255966 -0.002474804 0.003222027 16 1 0.000337198 0.000706133 0.001177660 ------------------------------------------------------------------- Cartesian Forces: Max 0.007111346 RMS 0.002376494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006718446 RMS 0.001154192 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.80D-04 DEPred=-2.31D-04 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 1.4270D+00 1.0249D+00 Trust test= 1.64D+00 RLast= 3.42D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.02016 0.02076 0.02112 0.02118 Eigenvalues --- 0.03960 0.04299 0.04966 0.04972 0.06051 Eigenvalues --- 0.06243 0.06643 0.06750 0.09668 0.10038 Eigenvalues --- 0.10065 0.10571 0.10775 0.11182 0.12572 Eigenvalues --- 0.13280 0.16000 0.16100 0.21589 0.21623 Eigenvalues --- 0.21998 0.33717 0.33863 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37272 0.37425 Eigenvalues --- 0.41416 0.43030 0.45508 0.46143 0.46652 Eigenvalues --- 0.54693 1.66760 RFO step: Lambda=-5.39294938D-04 EMin= 1.02415250D-03 Quartic linear search produced a step of 1.51957. Iteration 1 RMS(Cart)= 0.07451208 RMS(Int)= 0.00325459 Iteration 2 RMS(Cart)= 0.00400086 RMS(Int)= 0.00099794 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00099792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50974 0.00672 -0.01056 -0.00252 -0.01186 2.49789 R2 2.06171 0.00003 0.00063 -0.00025 0.00038 2.06209 R3 2.82081 0.00116 -0.00021 0.00052 0.00099 2.82180 R4 2.06172 0.00003 0.00064 -0.00025 0.00039 2.06211 R5 2.82079 0.00116 -0.00024 0.00052 0.00096 2.82175 R6 2.10926 -0.00141 0.01295 0.00213 0.01508 2.12434 R7 2.08157 0.00463 -0.02475 -0.00316 -0.02791 2.05366 R8 2.90170 0.00132 -0.00149 -0.00057 -0.00266 2.89904 R9 2.09351 0.00106 -0.00273 -0.00005 -0.00279 2.09073 R10 2.08980 0.00128 -0.00558 -0.00086 -0.00644 2.08336 R11 2.90147 0.00170 -0.00551 -0.00142 -0.00809 2.89338 R12 2.08978 0.00128 -0.00561 -0.00086 -0.00648 2.08330 R13 2.09350 0.00106 -0.00276 -0.00006 -0.00281 2.09068 R14 2.90178 0.00131 -0.00138 -0.00055 -0.00254 2.89923 R15 2.08156 0.00463 -0.02477 -0.00316 -0.02794 2.05362 R16 2.10925 -0.00141 0.01294 0.00212 0.01506 2.12431 A1 2.12315 -0.00033 0.00751 0.00051 0.00837 2.13152 A2 2.17015 -0.00038 -0.00156 -0.00087 -0.00315 2.16700 A3 1.98984 0.00070 -0.00596 0.00037 -0.00523 1.98462 A4 2.12314 -0.00032 0.00748 0.00050 0.00834 2.13148 A5 2.17017 -0.00038 -0.00154 -0.00087 -0.00312 2.16706 A6 1.98984 0.00070 -0.00597 0.00037 -0.00524 1.98460 A7 1.88385 0.00018 -0.01386 -0.00157 -0.01478 1.86907 A8 1.90184 -0.00032 0.01883 0.00332 0.02302 1.92486 A9 2.03180 -0.00029 -0.00176 -0.00175 -0.00645 2.02534 A10 1.84006 -0.00005 0.00135 0.00084 0.00202 1.84208 A11 1.89910 0.00028 -0.00802 -0.00079 -0.00833 1.89077 A12 1.89775 0.00023 0.00379 0.00017 0.00466 1.90241 A13 1.87730 0.00001 -0.00743 -0.00122 -0.00706 1.87025 A14 1.90097 -0.00047 0.01235 0.00308 0.01665 1.91762 A15 2.06073 0.00061 -0.00944 -0.00550 -0.01948 2.04125 A16 1.83744 0.00014 -0.00146 0.00046 -0.00163 1.83581 A17 1.88500 -0.00046 0.00605 0.00132 0.00853 1.89352 A18 1.88991 0.00012 0.00053 0.00239 0.00442 1.89432 A19 1.88995 0.00012 0.00058 0.00240 0.00447 1.89443 A20 1.88501 -0.00046 0.00608 0.00133 0.00855 1.89357 A21 2.06072 0.00061 -0.00945 -0.00550 -0.01949 2.04123 A22 1.83746 0.00014 -0.00142 0.00047 -0.00157 1.83589 A23 1.90093 -0.00046 0.01230 0.00307 0.01660 1.91753 A24 1.87726 0.00002 -0.00748 -0.00123 -0.00712 1.87014 A25 2.03179 -0.00029 -0.00177 -0.00175 -0.00646 2.02532 A26 1.90187 -0.00033 0.01888 0.00333 0.02307 1.92495 A27 1.88388 0.00018 -0.01382 -0.00156 -0.01475 1.86914 A28 1.89773 0.00023 0.00375 0.00016 0.00461 1.90233 A29 1.89905 0.00028 -0.00809 -0.00080 -0.00841 1.89064 A30 1.84008 -0.00005 0.00139 0.00085 0.00207 1.84215 D1 0.02501 -0.00013 0.01743 0.00184 0.01923 0.04425 D2 -3.10701 -0.00036 0.02017 0.00084 0.02099 -3.08602 D3 -3.10705 -0.00036 0.02014 0.00084 0.02096 -3.08609 D4 0.04411 -0.00059 0.02288 -0.00016 0.02272 0.06683 D5 -2.09003 0.00021 0.03550 0.01970 0.05531 -2.03472 D6 2.20328 0.00034 0.03146 0.01784 0.04916 2.25245 D7 0.05025 0.00052 0.01241 0.01619 0.02859 0.07884 D8 1.06044 0.00000 0.03797 0.01877 0.05684 1.11729 D9 -0.92943 0.00013 0.03393 0.01691 0.05069 -0.87874 D10 -3.08246 0.00031 0.01488 0.01525 0.03012 -3.05234 D11 0.05005 0.00052 0.01227 0.01612 0.02840 0.07845 D12 2.20308 0.00034 0.03130 0.01777 0.04894 2.25202 D13 -2.09017 0.00021 0.03544 0.01965 0.05520 -2.03498 D14 -3.08263 0.00031 0.01477 0.01519 0.02995 -3.05267 D15 -0.92960 0.00013 0.03380 0.01685 0.05050 -0.87911 D16 1.06033 -0.00001 0.03794 0.01872 0.05676 1.11709 D17 -2.37023 -0.00031 -0.07539 -0.04446 -0.11967 -2.48991 D18 1.92996 -0.00025 -0.07603 -0.04590 -0.12234 1.80762 D19 -0.23355 -0.00048 -0.08030 -0.04763 -0.12769 -0.36124 D20 -0.23794 -0.00005 -0.10164 -0.04842 -0.15005 -0.38799 D21 -2.22093 0.00000 -0.10228 -0.04985 -0.15272 -2.37365 D22 1.89874 -0.00022 -0.10655 -0.05158 -0.15807 1.74068 D23 1.75780 0.00015 -0.10226 -0.04775 -0.14963 1.60817 D24 -0.22519 0.00021 -0.10290 -0.04919 -0.15230 -0.37749 D25 -2.38870 -0.00002 -0.10717 -0.05092 -0.15764 -2.54634 D26 -1.84333 0.00076 0.10342 0.06162 0.16506 -1.67827 D27 2.45840 0.00076 0.10174 0.05921 0.16028 2.61869 D28 0.32567 0.00069 0.11354 0.06371 0.17663 0.50230 D29 0.28945 0.00083 0.09168 0.05713 0.14879 0.43824 D30 -1.69200 0.00083 0.09000 0.05472 0.14401 -1.54799 D31 2.45845 0.00076 0.10180 0.05922 0.16036 2.61881 D32 2.27085 0.00082 0.09327 0.05952 0.15344 2.42430 D33 0.28939 0.00083 0.09159 0.05711 0.14867 0.43807 D34 -1.84334 0.00076 0.10339 0.06161 0.16502 -1.67832 D35 -0.23336 -0.00048 -0.08017 -0.04756 -0.12749 -0.36085 D36 -2.38853 -0.00002 -0.10706 -0.05086 -0.15747 -2.54601 D37 1.89893 -0.00022 -0.10644 -0.05152 -0.15789 1.74103 D38 1.93018 -0.00026 -0.07588 -0.04583 -0.12213 1.80805 D39 -0.22499 0.00021 -0.10278 -0.04913 -0.15211 -0.37710 D40 -2.22072 0.00000 -0.10215 -0.04979 -0.15253 -2.37325 D41 -2.37003 -0.00031 -0.07524 -0.04439 -0.11945 -2.48948 D42 1.75799 0.00016 -0.10213 -0.04768 -0.14944 1.60855 D43 -0.23774 -0.00005 -0.10151 -0.04835 -0.14985 -0.38759 Item Value Threshold Converged? Maximum Force 0.006718 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.275418 0.001800 NO RMS Displacement 0.074985 0.001200 NO Predicted change in Energy=-5.475434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236681 2.143444 0.060991 2 6 0 -0.894616 1.003791 -0.063635 3 1 0 -0.748903 3.104076 0.135500 4 1 0 -1.982597 0.967134 -0.139255 5 6 0 1.252083 2.252208 0.099735 6 1 0 1.527379 2.659306 1.110772 7 1 0 1.594396 2.994676 -0.616222 8 6 0 2.028733 0.948136 -0.123177 9 1 0 2.910514 0.975218 0.544483 10 1 0 2.441071 0.927603 -1.145422 11 6 0 1.273059 -0.360499 0.123254 12 1 0 1.496135 -0.706947 1.145786 13 1 0 1.690856 -1.137962 -0.543823 14 6 0 -0.244560 -0.339974 -0.100817 15 1 0 -0.716910 -1.007078 0.615310 16 1 0 -0.458606 -0.782718 -1.111678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321824 0.000000 3 H 1.091209 2.114730 0.000000 4 H 2.114716 1.091221 2.482743 0.000000 5 C 1.493235 2.488685 2.175064 3.488794 0.000000 6 H 2.116616 3.160067 2.516036 4.092181 1.124150 7 H 2.129802 3.234834 2.463352 4.139239 1.086753 8 C 2.568031 2.924485 3.525656 4.011407 1.534105 9 H 3.391660 3.853523 4.253309 4.940658 2.139836 10 H 3.178689 3.507546 4.068628 4.536824 2.172254 11 C 2.924538 2.568079 4.011454 3.525736 2.612897 12 H 3.507729 3.178839 4.537044 4.068839 3.148076 13 H 3.853417 3.391512 4.940525 4.253159 3.478497 14 C 2.488697 1.493205 3.488795 2.175036 2.999928 15 H 3.234761 2.129822 4.139182 2.463502 3.842616 16 H 3.160195 2.116628 4.092298 2.515976 3.688463 6 7 8 9 10 6 H 0.000000 7 H 1.760532 0.000000 8 C 2.168431 2.149434 0.000000 9 H 2.251643 2.675371 1.106365 0.000000 10 H 2.987313 2.295583 1.102465 1.754544 0.000000 11 C 3.187333 3.450693 1.531109 2.154724 2.152440 12 H 3.366580 4.100773 2.152493 2.278534 2.968888 13 H 4.145317 4.134397 2.154741 2.671612 2.278443 14 C 3.688278 3.842823 2.612965 3.478597 3.148105 15 H 4.327203 4.782556 3.450620 4.134335 4.100733 16 H 4.553126 4.327702 3.187451 4.145382 3.366670 11 12 13 14 15 11 C 0.000000 12 H 1.102434 0.000000 13 H 1.106343 1.754557 0.000000 14 C 1.534209 2.172258 2.139830 0.000000 15 H 2.149456 2.295442 2.675455 1.086729 0.000000 16 H 2.168408 2.987123 2.251410 1.124135 1.760553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.659836 1.326488 0.036961 2 6 0 -0.659914 1.326431 -0.037053 3 1 0 1.238053 2.250398 0.089797 4 1 0 -1.238170 2.250324 -0.090025 5 6 0 1.499334 0.091596 0.042828 6 1 0 2.027994 0.056230 1.034282 7 1 0 2.285396 0.166808 -0.703818 8 6 0 0.750345 -1.232969 -0.152172 9 1 0 1.240014 -1.983395 0.496772 10 1 0 0.899365 -1.599779 -1.181090 11 6 0 -0.750227 -1.233080 0.152093 12 1 0 -0.899310 -1.600045 1.180914 13 1 0 -1.239866 -1.983312 -0.497060 14 6 0 -1.499376 0.091549 -0.042662 15 1 0 -2.285190 0.166635 0.704223 16 1 0 -2.028272 0.056048 -1.033968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6225971 4.5259132 2.4441726 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8850922487 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000761 -0.000009 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.776743964877E-03 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0000 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 0.006712479 0.014958876 -0.002481802 2 6 -0.009622234 -0.013279525 0.002483348 3 1 -0.000941394 -0.000220059 -0.001048482 4 1 -0.000278456 0.000925412 0.001045969 5 6 0.000169859 -0.004602495 0.016553465 6 1 -0.000703623 -0.001077460 -0.003791619 7 1 0.002176607 0.007839087 -0.007529741 8 6 0.000774125 0.000344708 -0.001012639 9 1 0.002651532 -0.001463289 0.000231207 10 1 -0.000850922 0.001504141 -0.003421357 11 6 0.000023309 -0.000834627 0.001002397 12 1 -0.001720880 -0.000013883 0.003427985 13 1 0.002602734 -0.001569242 -0.000230023 14 6 0.004154319 0.002138771 -0.016551210 15 1 -0.005715432 -0.005799742 0.007533908 16 1 0.000567977 0.001149326 0.003788594 ------------------------------------------------------------------- Cartesian Forces: Max 0.016553465 RMS 0.005542440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015597905 RMS 0.002682464 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.83D-04 DEPred=-5.48D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-01 DXNew= 1.7236D+00 2.3858D+00 Trust test= 1.43D+00 RLast= 7.95D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00038 0.02017 0.02078 0.02120 0.02120 Eigenvalues --- 0.04022 0.04455 0.04989 0.05060 0.06060 Eigenvalues --- 0.06265 0.06687 0.06784 0.09497 0.09877 Eigenvalues --- 0.09922 0.10492 0.10747 0.11078 0.12527 Eigenvalues --- 0.13196 0.15999 0.16074 0.21141 0.21224 Eigenvalues --- 0.21998 0.33717 0.33859 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37271 0.37522 Eigenvalues --- 0.41280 0.43111 0.45508 0.46066 0.47712 Eigenvalues --- 0.54978 2.07900 RFO step: Lambda=-8.91301683D-04 EMin= 3.84514687D-04 Quartic linear search produced a step of 0.79806. Iteration 1 RMS(Cart)= 0.08805537 RMS(Int)= 0.00492409 Iteration 2 RMS(Cart)= 0.00580847 RMS(Int)= 0.00186365 Iteration 3 RMS(Cart)= 0.00001505 RMS(Int)= 0.00186360 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00186360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49789 0.01560 -0.00946 -0.00008 -0.00725 2.49064 R2 2.06209 0.00018 0.00030 -0.00050 -0.00020 2.06188 R3 2.82180 0.00209 0.00079 0.00076 0.00283 2.82464 R4 2.06211 0.00017 0.00031 -0.00050 -0.00019 2.06192 R5 2.82175 0.00211 0.00076 0.00076 0.00281 2.82456 R6 2.12434 -0.00397 0.01203 0.00078 0.01282 2.13715 R7 2.05366 0.01100 -0.02227 0.00008 -0.02220 2.03147 R8 2.89904 0.00340 -0.00213 0.00009 -0.00319 2.89585 R9 2.09073 0.00222 -0.00222 0.00042 -0.00180 2.08892 R10 2.08336 0.00283 -0.00514 -0.00037 -0.00551 2.07785 R11 2.89338 0.00437 -0.00646 -0.00133 -0.00997 2.88341 R12 2.08330 0.00284 -0.00517 -0.00037 -0.00554 2.07776 R13 2.09068 0.00222 -0.00225 0.00042 -0.00183 2.08886 R14 2.89923 0.00336 -0.00203 0.00009 -0.00308 2.89615 R15 2.05362 0.01101 -0.02230 0.00007 -0.02222 2.03140 R16 2.12431 -0.00397 0.01202 0.00078 0.01280 2.13711 A1 2.13152 -0.00059 0.00668 0.00041 0.00779 2.13931 A2 2.16700 -0.00087 -0.00252 -0.00177 -0.00570 2.16130 A3 1.98462 0.00147 -0.00417 0.00138 -0.00209 1.98253 A4 2.13148 -0.00059 0.00666 0.00041 0.00776 2.13924 A5 2.16706 -0.00088 -0.00249 -0.00177 -0.00566 2.16140 A6 1.98460 0.00147 -0.00418 0.00138 -0.00210 1.98250 A7 1.86907 0.00040 -0.01180 -0.00011 -0.01089 1.85818 A8 1.92486 -0.00095 0.01837 0.00136 0.02164 1.94650 A9 2.02534 -0.00038 -0.00515 -0.00285 -0.01332 2.01203 A10 1.84208 -0.00013 0.00161 0.00080 0.00194 1.84401 A11 1.89077 0.00056 -0.00665 0.00042 -0.00527 1.88550 A12 1.90241 0.00053 0.00372 0.00068 0.00597 1.90838 A13 1.87025 0.00005 -0.00563 0.00088 -0.00185 1.86840 A14 1.91762 -0.00088 0.01329 0.00304 0.01861 1.93622 A15 2.04125 0.00113 -0.01554 -0.00928 -0.03319 2.00806 A16 1.83581 0.00032 -0.00130 0.00088 -0.00170 1.83411 A17 1.89352 -0.00084 0.00680 0.00235 0.01143 1.90495 A18 1.89432 0.00015 0.00353 0.00305 0.00924 1.90357 A19 1.89443 0.00014 0.00357 0.00305 0.00928 1.90371 A20 1.89357 -0.00085 0.00683 0.00235 0.01145 1.90502 A21 2.04123 0.00113 -0.01556 -0.00928 -0.03320 2.00803 A22 1.83589 0.00032 -0.00125 0.00089 -0.00164 1.83425 A23 1.91753 -0.00088 0.01325 0.00304 0.01856 1.93609 A24 1.87014 0.00005 -0.00569 0.00088 -0.00191 1.86824 A25 2.02532 -0.00037 -0.00516 -0.00285 -0.01331 2.01202 A26 1.92495 -0.00095 0.01841 0.00136 0.02168 1.94663 A27 1.86914 0.00040 -0.01177 -0.00011 -0.01086 1.85827 A28 1.90233 0.00053 0.00368 0.00068 0.00592 1.90826 A29 1.89064 0.00057 -0.00671 0.00042 -0.00534 1.88530 A30 1.84215 -0.00013 0.00165 0.00080 0.00198 1.84414 D1 0.04425 -0.00033 0.01535 0.00049 0.01579 0.06004 D2 -3.08602 -0.00085 0.01675 -0.00166 0.01496 -3.07107 D3 -3.08609 -0.00085 0.01673 -0.00166 0.01494 -3.07115 D4 0.06683 -0.00136 0.01813 -0.00380 0.01410 0.08093 D5 -2.03472 0.00028 0.04414 0.02158 0.06611 -1.96860 D6 2.25245 0.00068 0.03923 0.02001 0.05894 2.31139 D7 0.07884 0.00106 0.02282 0.02017 0.04297 0.12181 D8 1.11729 -0.00019 0.04537 0.01960 0.06527 1.18256 D9 -0.87874 0.00022 0.04046 0.01803 0.05810 -0.82064 D10 -3.05234 0.00059 0.02404 0.01819 0.04213 -3.01021 D11 0.07845 0.00106 0.02266 0.02011 0.04276 0.12121 D12 2.25202 0.00068 0.03906 0.01995 0.05870 2.31072 D13 -2.03498 0.00027 0.04405 0.02152 0.06597 -1.96901 D14 -3.05267 0.00059 0.02391 0.01813 0.04193 -3.01074 D15 -0.87911 0.00022 0.04030 0.01797 0.05788 -0.82123 D16 1.11709 -0.00020 0.04530 0.01954 0.06514 1.18223 D17 -2.48991 -0.00041 -0.09551 -0.04966 -0.14455 -2.63446 D18 1.80762 -0.00037 -0.09763 -0.05268 -0.15088 1.65674 D19 -0.36124 -0.00070 -0.10190 -0.05220 -0.15317 -0.51441 D20 -0.38799 0.00029 -0.11975 -0.05141 -0.17114 -0.55913 D21 -2.37365 0.00032 -0.12188 -0.05442 -0.17747 -2.55112 D22 1.74068 -0.00001 -0.12615 -0.05395 -0.17976 1.56092 D23 1.60817 0.00071 -0.11941 -0.04989 -0.16856 1.43961 D24 -0.37749 0.00075 -0.12154 -0.05291 -0.17489 -0.55238 D25 -2.54634 0.00042 -0.12581 -0.05243 -0.17718 -2.72352 D26 -1.67827 0.00137 0.13172 0.06883 0.20058 -1.47769 D27 2.61869 0.00136 0.12792 0.06501 0.19163 2.81032 D28 0.50230 0.00117 0.14096 0.06848 0.20812 0.71042 D29 0.43824 0.00156 0.11874 0.06538 0.18416 0.62239 D30 -1.54799 0.00154 0.11493 0.06155 0.17521 -1.37278 D31 2.61881 0.00135 0.12798 0.06502 0.19170 2.81050 D32 2.42430 0.00158 0.12246 0.06919 0.19301 2.61730 D33 0.43807 0.00156 0.11865 0.06537 0.18406 0.62212 D34 -1.67832 0.00137 0.13169 0.06883 0.20055 -1.47778 D35 -0.36085 -0.00071 -0.10174 -0.05215 -0.15295 -0.51381 D36 -2.54601 0.00042 -0.12567 -0.05237 -0.17698 -2.72299 D37 1.74103 -0.00001 -0.12601 -0.05389 -0.17955 1.56148 D38 1.80805 -0.00038 -0.09746 -0.05262 -0.15066 1.65739 D39 -0.37710 0.00075 -0.12139 -0.05285 -0.17468 -0.55179 D40 -2.37325 0.00032 -0.12173 -0.05436 -0.17726 -2.55050 D41 -2.48948 -0.00041 -0.09533 -0.04960 -0.14432 -2.63380 D42 1.60855 0.00072 -0.11926 -0.04983 -0.16835 1.44021 D43 -0.38759 0.00029 -0.11959 -0.05134 -0.17092 -0.55851 Item Value Threshold Converged? Maximum Force 0.015598 0.000450 NO RMS Force 0.002682 0.000300 NO Maximum Displacement 0.343669 0.001800 NO RMS Displacement 0.089418 0.001200 NO Predicted change in Energy=-9.111098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234417 2.138498 0.072849 2 6 0 -0.889167 1.004317 -0.075572 3 1 0 -0.740077 3.100875 0.165813 4 1 0 -1.975359 0.961119 -0.169750 5 6 0 1.256250 2.239218 0.117533 6 1 0 1.524524 2.559801 1.168373 7 1 0 1.618236 3.020927 -0.525536 8 6 0 2.009407 0.940329 -0.188975 9 1 0 2.966424 0.982672 0.362621 10 1 0 2.292699 0.891473 -1.250281 11 6 0 1.270151 -0.339824 0.189023 12 1 0 1.453241 -0.560400 1.250500 13 1 0 1.712175 -1.189991 -0.362056 14 6 0 -0.231248 -0.337100 -0.118525 15 1 0 -0.727624 -1.040807 0.524878 16 1 0 -0.373862 -0.730695 -1.169096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317988 0.000000 3 H 1.091102 2.115668 0.000000 4 H 2.115645 1.091123 2.493407 0.000000 5 C 1.494734 2.482959 2.174881 3.487028 0.000000 6 H 2.114603 3.129351 2.535016 4.073762 1.130933 7 H 2.137538 3.249038 2.458861 4.157321 1.075007 8 C 2.557128 2.901497 3.514754 3.984866 1.532418 9 H 3.415448 3.880472 4.273601 4.970423 2.136275 10 H 3.113208 3.393663 4.010550 4.403262 2.182100 11 C 2.901603 2.557221 3.984968 3.514898 2.580070 12 H 3.393980 3.113467 4.403649 4.010914 3.026595 13 H 3.880361 3.415266 4.970283 4.273426 3.492470 14 C 2.482986 1.494691 3.487037 2.174839 2.984257 15 H 3.248933 2.137561 4.157236 2.459077 3.854900 16 H 3.129559 2.114616 4.073945 2.534901 3.623957 6 7 8 9 10 6 H 0.000000 7 H 1.758052 0.000000 8 C 2.167993 2.143635 0.000000 9 H 2.283779 2.600176 1.105411 0.000000 10 H 3.036989 2.348346 1.099551 1.750337 0.000000 11 C 3.071100 3.453462 1.525835 2.157886 2.152509 12 H 3.122095 4.000928 2.152579 2.336476 3.011068 13 H 4.054426 4.215136 2.157908 2.611276 2.336331 14 C 3.623655 3.855203 2.580178 3.492621 3.026644 15 H 4.295421 4.806673 3.453378 4.215067 4.000906 16 H 4.460381 4.296195 3.071308 4.054541 3.122270 11 12 13 14 15 11 C 0.000000 12 H 1.099504 0.000000 13 H 1.105377 1.750362 0.000000 14 C 1.532577 2.182108 2.136263 0.000000 15 H 2.143661 2.348083 2.600293 1.074970 0.000000 16 H 2.167960 3.036734 2.283379 1.130909 1.758085 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.657223 1.322389 0.048541 2 6 0 -0.657175 1.322378 -0.048675 3 1 0 1.241019 2.241455 0.119282 4 1 0 -1.240915 2.241487 -0.119633 5 6 0 1.490896 0.081789 0.060035 6 1 0 1.943350 0.009187 1.093971 7 1 0 2.323126 0.159524 -0.615975 8 6 0 0.731218 -1.219759 -0.217755 9 1 0 1.267526 -2.027676 0.312884 10 1 0 0.789073 -1.488946 -1.282275 11 6 0 -0.731182 -1.219862 0.217629 12 1 0 -0.789173 -1.489290 1.282032 13 1 0 -1.267542 -2.027462 -0.313368 14 6 0 -1.490955 0.081899 -0.059782 15 1 0 -2.322817 0.159549 0.616632 16 1 0 -1.943798 0.009170 -1.093512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6488433 4.5681182 2.4852333 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2592676760 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000004 -0.001402 0.000021 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.347308228726E-03 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0000 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 0.009641605 0.021220297 -0.002817931 2 6 -0.013591964 -0.018941035 0.002820081 3 1 -0.001292879 -0.000298034 -0.001469405 4 1 -0.000385198 0.001268619 0.001466160 5 6 -0.000854345 -0.007873005 0.023198311 6 1 -0.000845163 -0.001078019 -0.006172016 7 1 0.003229285 0.012189410 -0.010234813 8 6 0.002964505 0.001195193 -0.000453483 9 1 0.003432455 -0.001987226 0.000218231 10 1 -0.001634419 0.001966474 -0.004650993 11 6 0.000348934 -0.003153597 0.000433414 12 1 -0.002508939 0.000434273 0.004662330 13 1 0.003452267 -0.001986990 -0.000215401 14 6 0.006516718 0.004654802 -0.023192638 15 1 -0.008963730 -0.008885341 0.010242274 16 1 0.000490867 0.001274178 0.006165880 ------------------------------------------------------------------- Cartesian Forces: Max 0.023198311 RMS 0.007945086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021854560 RMS 0.003873232 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.12D-03 DEPred=-9.11D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-01 DXNew= 2.8988D+00 2.8131D+00 Trust test= 1.23D+00 RLast= 9.38D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.02018 0.02078 0.02127 0.02135 Eigenvalues --- 0.04131 0.04614 0.04991 0.05034 0.06076 Eigenvalues --- 0.06306 0.06733 0.06840 0.09158 0.09603 Eigenvalues --- 0.09668 0.10343 0.10613 0.10899 0.12458 Eigenvalues --- 0.13046 0.15957 0.15999 0.20398 0.20606 Eigenvalues --- 0.21996 0.33717 0.33849 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37271 0.37598 Eigenvalues --- 0.41097 0.42775 0.45516 0.45671 0.46558 Eigenvalues --- 0.55073 1.52522 RFO step: Lambda=-1.64281482D-03 EMin= 4.13907608D-04 Quartic linear search produced a step of 0.53132. Iteration 1 RMS(Cart)= 0.07028919 RMS(Int)= 0.00326058 Iteration 2 RMS(Cart)= 0.00366902 RMS(Int)= 0.00154478 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00154477 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00154477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49064 0.02185 -0.00385 0.00469 0.00271 2.49335 R2 2.06188 0.00021 -0.00011 -0.00150 -0.00161 2.06027 R3 2.82464 0.00268 0.00151 0.00250 0.00505 2.82968 R4 2.06192 0.00021 -0.00010 -0.00150 -0.00160 2.06032 R5 2.82456 0.00270 0.00149 0.00251 0.00505 2.82960 R6 2.13715 -0.00624 0.00681 -0.00445 0.00236 2.13952 R7 2.03147 0.01607 -0.01179 0.01155 -0.00025 2.03122 R8 2.89585 0.00554 -0.00169 0.00121 -0.00142 2.89443 R9 2.08892 0.00300 -0.00096 0.00201 0.00105 2.08998 R10 2.07785 0.00398 -0.00293 0.00208 -0.00085 2.07700 R11 2.88341 0.00725 -0.00530 0.00042 -0.00667 2.87674 R12 2.07776 0.00400 -0.00294 0.00209 -0.00086 2.07690 R13 2.08886 0.00302 -0.00097 0.00202 0.00105 2.08990 R14 2.89615 0.00549 -0.00164 0.00117 -0.00140 2.89475 R15 2.03140 0.01609 -0.01181 0.01155 -0.00025 2.03115 R16 2.13711 -0.00623 0.00680 -0.00444 0.00236 2.13947 A1 2.13931 -0.00087 0.00414 -0.00303 0.00176 2.14107 A2 2.16130 -0.00113 -0.00303 -0.00228 -0.00661 2.15469 A3 1.98253 0.00201 -0.00111 0.00535 0.00489 1.98742 A4 2.13924 -0.00086 0.00412 -0.00303 0.00175 2.14099 A5 2.16140 -0.00114 -0.00300 -0.00228 -0.00659 2.15481 A6 1.98250 0.00201 -0.00112 0.00534 0.00488 1.98738 A7 1.85818 0.00052 -0.00579 0.00636 0.00134 1.85952 A8 1.94650 -0.00154 0.01150 -0.00613 0.00709 1.95359 A9 2.01203 -0.00025 -0.00708 -0.00381 -0.01511 1.99691 A10 1.84401 -0.00015 0.00103 -0.00026 0.00028 1.84429 A11 1.88550 0.00069 -0.00280 0.00422 0.00231 1.88781 A12 1.90838 0.00080 0.00317 0.00047 0.00502 1.91340 A13 1.86840 0.00013 -0.00098 0.00494 0.00633 1.87473 A14 1.93622 -0.00117 0.00989 -0.00036 0.01141 1.94763 A15 2.00806 0.00128 -0.01764 -0.01064 -0.03510 1.97296 A16 1.83411 0.00049 -0.00090 0.00009 -0.00200 1.83211 A17 1.90495 -0.00086 0.00607 0.00169 0.00984 1.91479 A18 1.90357 0.00007 0.00491 0.00520 0.01212 1.91569 A19 1.90371 0.00006 0.00493 0.00518 0.01211 1.91582 A20 1.90502 -0.00087 0.00608 0.00169 0.00984 1.91485 A21 2.00803 0.00128 -0.01764 -0.01064 -0.03509 1.97294 A22 1.83425 0.00049 -0.00087 0.00008 -0.00198 1.83227 A23 1.93609 -0.00116 0.00986 -0.00035 0.01140 1.94749 A24 1.86824 0.00013 -0.00101 0.00496 0.00631 1.87455 A25 2.01202 -0.00024 -0.00707 -0.00379 -0.01508 1.99694 A26 1.94663 -0.00155 0.01152 -0.00615 0.00709 1.95372 A27 1.85827 0.00051 -0.00577 0.00634 0.00133 1.85960 A28 1.90826 0.00080 0.00315 0.00048 0.00500 1.91325 A29 1.88530 0.00070 -0.00284 0.00425 0.00230 1.88760 A30 1.84414 -0.00015 0.00105 -0.00027 0.00029 1.84443 D1 0.06004 -0.00048 0.00839 -0.00613 0.00222 0.06225 D2 -3.07107 -0.00124 0.00795 -0.01119 -0.00344 -3.07451 D3 -3.07115 -0.00124 0.00794 -0.01117 -0.00343 -3.07458 D4 0.08093 -0.00199 0.00749 -0.01624 -0.00909 0.07184 D5 -1.96860 0.00035 0.03513 0.01817 0.05377 -1.91484 D6 2.31139 0.00102 0.03132 0.01797 0.04904 2.36042 D7 0.12181 0.00145 0.02283 0.02572 0.04848 0.17029 D8 1.18256 -0.00033 0.03468 0.01357 0.04858 1.23114 D9 -0.82064 0.00033 0.03087 0.01336 0.04385 -0.77679 D10 -3.01021 0.00076 0.02238 0.02112 0.04329 -2.96692 D11 0.12121 0.00145 0.02272 0.02569 0.04835 0.16956 D12 2.31072 0.00102 0.03119 0.01794 0.04889 2.35961 D13 -1.96901 0.00034 0.03505 0.01812 0.05363 -1.91538 D14 -3.01074 0.00076 0.02228 0.02108 0.04315 -2.96759 D15 -0.82123 0.00034 0.03075 0.01333 0.04369 -0.77754 D16 1.18223 -0.00034 0.03461 0.01350 0.04844 1.23067 D17 -2.63446 -0.00042 -0.07680 -0.04366 -0.11967 -2.75413 D18 1.65674 -0.00048 -0.08017 -0.04633 -0.12677 1.52996 D19 -0.51441 -0.00061 -0.08138 -0.04473 -0.12499 -0.63940 D20 -0.55913 0.00058 -0.09093 -0.03493 -0.12581 -0.68494 D21 -2.55112 0.00052 -0.09430 -0.03761 -0.13291 -2.68404 D22 1.56092 0.00039 -0.09551 -0.03600 -0.13113 1.42979 D23 1.43961 0.00119 -0.08956 -0.03274 -0.12162 1.31799 D24 -0.55238 0.00113 -0.09292 -0.03541 -0.12872 -0.68110 D25 -2.72352 0.00100 -0.09414 -0.03381 -0.12694 -2.85046 D26 -1.47769 0.00175 0.10657 0.05934 0.16595 -1.31174 D27 2.81032 0.00161 0.10182 0.05556 0.15626 2.96658 D28 0.71042 0.00122 0.11058 0.05507 0.16446 0.87487 D29 0.62239 0.00213 0.09785 0.05980 0.15777 0.78016 D30 -1.37278 0.00199 0.09309 0.05602 0.14807 -1.22471 D31 2.81050 0.00160 0.10185 0.05554 0.15627 2.96677 D32 2.61730 0.00228 0.10255 0.06361 0.16743 2.78473 D33 0.62212 0.00214 0.09779 0.05983 0.15774 0.77986 D34 -1.47778 0.00175 0.10655 0.05934 0.16594 -1.31184 D35 -0.51381 -0.00061 -0.08127 -0.04471 -0.12485 -0.63866 D36 -2.72299 0.00100 -0.09403 -0.03377 -0.12680 -2.84979 D37 1.56148 0.00039 -0.09540 -0.03597 -0.13099 1.43049 D38 1.65739 -0.00048 -0.08005 -0.04633 -0.12664 1.53075 D39 -0.55179 0.00113 -0.09281 -0.03539 -0.12859 -0.68037 D40 -2.55050 0.00052 -0.09418 -0.03759 -0.13278 -2.68328 D41 -2.63380 -0.00042 -0.07668 -0.04365 -0.11954 -2.75333 D42 1.44021 0.00119 -0.08944 -0.03271 -0.12148 1.31873 D43 -0.55851 0.00058 -0.09081 -0.03491 -0.12567 -0.68418 Item Value Threshold Converged? Maximum Force 0.021855 0.000450 NO RMS Force 0.003873 0.000300 NO Maximum Displacement 0.283729 0.001800 NO RMS Displacement 0.071206 0.001200 NO Predicted change in Energy=-1.411631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230349 2.135941 0.080512 2 6 0 -0.884893 1.002089 -0.083284 3 1 0 -0.734521 3.097347 0.181268 4 1 0 -1.969488 0.958098 -0.185338 5 6 0 1.263195 2.225831 0.139400 6 1 0 1.528877 2.479974 1.210225 7 1 0 1.640182 3.038881 -0.454054 8 6 0 1.990704 0.932142 -0.238890 9 1 0 2.999439 0.975546 0.212478 10 1 0 2.166726 0.868990 -1.321966 11 6 0 1.267880 -0.319512 0.238911 12 1 0 1.409755 -0.440060 1.322078 13 1 0 1.734751 -1.214953 -0.211975 14 6 0 -0.216174 -0.336438 -0.140328 15 1 0 -0.732145 -1.068769 0.453589 16 1 0 -0.302586 -0.694695 -1.210826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319423 0.000000 3 H 1.090250 2.117241 0.000000 4 H 2.117214 1.090274 2.497184 0.000000 5 C 1.497405 2.482219 2.179946 3.487526 0.000000 6 H 2.118841 3.111847 2.561811 4.062297 1.132184 7 H 2.144749 3.265271 2.458916 4.175115 1.074876 8 C 2.546414 2.880653 3.505924 3.960639 1.531667 9 H 3.434452 3.895665 4.294820 4.984857 2.140817 10 H 3.052552 3.296123 3.955063 4.290470 2.189287 11 C 2.880804 2.546541 3.960791 3.506113 2.547292 12 H 3.296545 3.052908 4.290993 3.955558 2.920134 13 H 3.895594 3.434293 4.984765 4.294677 3.490676 14 C 2.482262 1.497362 3.487548 2.179899 2.971868 15 H 3.265142 2.144765 4.175008 2.459154 3.864516 16 H 3.112117 2.118846 4.062522 2.561624 3.578303 6 7 8 9 10 6 H 0.000000 7 H 1.759145 0.000000 8 C 2.170023 2.146511 0.000000 9 H 2.328380 2.559140 1.105967 0.000000 10 H 3.068242 2.395610 1.099102 1.749081 0.000000 11 C 2.974675 3.449292 1.522303 2.162445 2.157962 12 H 2.924602 3.912898 2.158023 2.400468 3.045913 13 H 3.964532 4.261766 2.162465 2.564738 2.400313 14 C 3.577900 3.864875 2.547414 3.490836 2.920195 15 H 4.275312 4.829549 3.449214 4.261699 3.912923 16 H 4.392524 4.276289 2.974969 3.964703 2.924888 11 12 13 14 15 11 C 0.000000 12 H 1.099051 0.000000 13 H 1.105930 1.749115 0.000000 14 C 1.531837 2.189296 2.140801 0.000000 15 H 2.146526 2.395263 2.559281 1.074836 0.000000 16 H 2.169992 3.067989 2.327899 1.132158 1.759184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.657664 1.318684 0.054122 2 6 0 -0.657299 1.318818 -0.054275 3 1 0 1.242018 2.235906 0.130801 4 1 0 -1.241380 2.236219 -0.131233 5 6 0 1.483893 0.070077 0.077463 6 1 0 1.881694 -0.033571 1.132381 7 1 0 2.350678 0.150375 -0.553089 8 6 0 0.711846 -1.206530 -0.269271 9 1 0 1.272273 -2.058719 0.158350 10 1 0 0.699408 -1.389941 -1.352889 11 6 0 -0.712078 -1.206513 0.269104 12 1 0 -0.699816 -1.390259 1.352616 13 1 0 -1.272758 -2.058254 -0.158980 14 6 0 -1.483950 0.070533 -0.077152 15 1 0 -2.350285 0.150957 0.553933 16 1 0 -1.882291 -0.033129 -1.131838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6697639 4.5964443 2.5228173 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5184783172 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000005 -0.001682 0.000057 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.212097359187E-02 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9999 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 0.009930121 0.020405333 -0.002320675 2 6 -0.012744353 -0.018783936 0.002324294 3 1 -0.001147449 -0.000182687 -0.001479911 4 1 -0.000411348 0.001084739 0.001477098 5 6 -0.001795002 -0.007661980 0.022268929 6 1 -0.000964809 -0.000855896 -0.006932726 7 1 0.003104545 0.012437341 -0.009410747 8 6 0.005657403 0.002425061 0.000781248 9 1 0.002970641 -0.001939739 -0.000010991 10 1 -0.002435721 0.001882250 -0.004350955 11 6 0.000625463 -0.006100638 -0.000807071 12 1 -0.002835950 0.001170435 0.004363876 13 1 0.003181296 -0.001611813 0.000015379 14 6 0.005868781 0.005366225 -0.022260811 15 1 -0.009242023 -0.008902483 0.009418381 16 1 0.000238405 0.001267787 0.006924682 ------------------------------------------------------------------- Cartesian Forces: Max 0.022268929 RMS 0.007811906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021314369 RMS 0.003860379 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.77D-03 DEPred=-1.41D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 7.42D-01 DXNew= 4.7311D+00 2.2260D+00 Trust test= 1.26D+00 RLast= 7.42D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.02018 0.02065 0.02124 0.02152 Eigenvalues --- 0.03221 0.04251 0.05106 0.05379 0.06092 Eigenvalues --- 0.06389 0.06784 0.06881 0.08669 0.09318 Eigenvalues --- 0.09369 0.10206 0.10336 0.10678 0.12268 Eigenvalues --- 0.12880 0.15411 0.16000 0.19714 0.19941 Eigenvalues --- 0.21992 0.29639 0.33717 0.33972 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37281 Eigenvalues --- 0.37796 0.40960 0.43735 0.45385 0.45533 Eigenvalues --- 0.53014 0.78087 RFO step: Lambda=-5.05101072D-03 EMin= 1.08126087D-03 Quartic linear search produced a step of 0.87096. Iteration 1 RMS(Cart)= 0.06212397 RMS(Int)= 0.00316243 Iteration 2 RMS(Cart)= 0.00314844 RMS(Int)= 0.00165859 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00165859 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00165859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49335 0.02131 0.00236 0.02562 0.02971 2.52305 R2 2.06027 0.00023 -0.00140 -0.00535 -0.00675 2.05352 R3 2.82968 0.00204 0.00440 0.00698 0.01232 2.84200 R4 2.06032 0.00023 -0.00140 -0.00537 -0.00676 2.05356 R5 2.82960 0.00206 0.00440 0.00705 0.01239 2.84199 R6 2.13952 -0.00698 0.00206 -0.03056 -0.02851 2.11101 R7 2.03122 0.01569 -0.00022 0.06293 0.06272 2.09394 R8 2.89443 0.00615 -0.00124 0.00810 0.00609 2.90052 R9 2.08998 0.00263 0.00092 0.00870 0.00961 2.09959 R10 2.07700 0.00379 -0.00074 0.01312 0.01238 2.08938 R11 2.87674 0.00873 -0.00581 0.01318 0.00556 2.88229 R12 2.07690 0.00381 -0.00075 0.01319 0.01245 2.08935 R13 2.08990 0.00264 0.00091 0.00875 0.00966 2.09956 R14 2.89475 0.00609 -0.00122 0.00785 0.00586 2.90062 R15 2.03115 0.01571 -0.00022 0.06299 0.06277 2.09392 R16 2.13947 -0.00697 0.00206 -0.03053 -0.02848 2.11099 A1 2.14107 -0.00090 0.00153 -0.01864 -0.01613 2.12494 A2 2.15469 -0.00072 -0.00576 -0.00091 -0.00879 2.14590 A3 1.98742 0.00163 0.00426 0.01960 0.02483 2.01225 A4 2.14099 -0.00090 0.00152 -0.01859 -0.01609 2.12490 A5 2.15481 -0.00072 -0.00574 -0.00096 -0.00882 2.14599 A6 1.98738 0.00163 0.00425 0.01961 0.02483 2.01220 A7 1.85952 0.00041 0.00116 0.03114 0.03309 1.89261 A8 1.95359 -0.00150 0.00618 -0.04014 -0.03222 1.92137 A9 1.99691 -0.00032 -0.01316 -0.00197 -0.01982 1.97709 A10 1.84429 -0.00011 0.00024 -0.00457 -0.00465 1.83964 A11 1.88781 0.00070 0.00201 0.02078 0.02377 1.91158 A12 1.91340 0.00090 0.00437 -0.00201 0.00294 1.91633 A13 1.87473 0.00024 0.00551 0.01801 0.02593 1.90066 A14 1.94763 -0.00129 0.00993 -0.01899 -0.00689 1.94074 A15 1.97296 0.00116 -0.03057 -0.00065 -0.03827 1.93469 A16 1.83211 0.00063 -0.00174 -0.00124 -0.00428 1.82784 A17 1.91479 -0.00053 0.00857 -0.00622 0.00511 1.91990 A18 1.91569 -0.00024 0.01055 0.00922 0.02118 1.93687 A19 1.91582 -0.00025 0.01055 0.00909 0.02105 1.93687 A20 1.91485 -0.00054 0.00857 -0.00628 0.00506 1.91992 A21 1.97294 0.00117 -0.03056 -0.00061 -0.03823 1.93471 A22 1.83227 0.00063 -0.00172 -0.00132 -0.00434 1.82793 A23 1.94749 -0.00128 0.00993 -0.01888 -0.00679 1.94069 A24 1.87455 0.00024 0.00550 0.01813 0.02604 1.90059 A25 1.99694 -0.00030 -0.01314 -0.00192 -0.01974 1.97719 A26 1.95372 -0.00152 0.00617 -0.04027 -0.03236 1.92136 A27 1.85960 0.00040 0.00116 0.03106 0.03299 1.89259 A28 1.91325 0.00090 0.00435 -0.00193 0.00298 1.91624 A29 1.88760 0.00071 0.00200 0.02094 0.02392 1.91152 A30 1.84443 -0.00011 0.00025 -0.00464 -0.00471 1.83972 D1 0.06225 -0.00050 0.00193 -0.03290 -0.03124 0.03101 D2 -3.07451 -0.00129 -0.00300 -0.04798 -0.05126 -3.12576 D3 -3.07458 -0.00129 -0.00299 -0.04793 -0.05120 -3.12578 D4 0.07184 -0.00207 -0.00791 -0.06301 -0.07121 0.00063 D5 -1.91484 0.00041 0.04683 0.00022 0.04766 -1.86718 D6 2.36042 0.00108 0.04271 0.00823 0.05130 2.41173 D7 0.17029 0.00138 0.04222 0.04649 0.08836 0.25865 D8 1.23114 -0.00031 0.04231 -0.01352 0.02899 1.26012 D9 -0.77679 0.00036 0.03819 -0.00552 0.03263 -0.74416 D10 -2.96692 0.00066 0.03770 0.03274 0.06969 -2.89723 D11 0.16956 0.00138 0.04211 0.04658 0.08834 0.25790 D12 2.35961 0.00108 0.04258 0.00835 0.05130 2.41091 D13 -1.91538 0.00040 0.04671 0.00014 0.04746 -1.86792 D14 -2.96759 0.00066 0.03758 0.03279 0.06962 -2.89797 D15 -0.77754 0.00037 0.03806 -0.00544 0.03257 -0.74496 D16 1.23067 -0.00032 0.04219 -0.01365 0.02873 1.25940 D17 -2.75413 -0.00024 -0.10423 -0.02154 -0.12445 -2.87858 D18 1.52996 -0.00046 -0.11041 -0.02049 -0.13068 1.39928 D19 -0.63940 -0.00002 -0.10886 -0.01737 -0.12471 -0.76411 D20 -0.68494 0.00056 -0.10958 0.03097 -0.07846 -0.76340 D21 -2.68404 0.00035 -0.11576 0.03202 -0.08469 -2.76872 D22 1.42979 0.00078 -0.11421 0.03514 -0.07872 1.35107 D23 1.31799 0.00129 -0.10593 0.03581 -0.06922 1.24877 D24 -0.68110 0.00107 -0.11211 0.03686 -0.07545 -0.75655 D25 -2.85046 0.00150 -0.11056 0.03998 -0.06949 -2.91995 D26 -1.31174 0.00153 0.14453 0.02545 0.17016 -1.14158 D27 2.96658 0.00121 0.13609 0.02546 0.16041 3.12698 D28 0.87487 0.00051 0.14323 0.00721 0.14911 1.02398 D29 0.78016 0.00222 0.13741 0.04357 0.18133 0.96149 D30 -1.22471 0.00191 0.12897 0.04358 0.17159 -1.05312 D31 2.96677 0.00121 0.13611 0.02533 0.16028 3.12706 D32 2.78473 0.00255 0.14582 0.04375 0.19126 2.97599 D33 0.77986 0.00223 0.13738 0.04377 0.18151 0.96137 D34 -1.31184 0.00153 0.14452 0.02551 0.17021 -1.14163 D35 -0.63866 -0.00003 -0.10874 -0.01748 -0.12470 -0.76336 D36 -2.84979 0.00151 -0.11044 0.03994 -0.06940 -2.91919 D37 1.43049 0.00078 -0.11408 0.03506 -0.07867 1.35183 D38 1.53075 -0.00047 -0.11030 -0.02066 -0.13074 1.40001 D39 -0.68037 0.00107 -0.11199 0.03676 -0.07544 -0.75581 D40 -2.68328 0.00034 -0.11564 0.03188 -0.08470 -2.76798 D41 -2.75333 -0.00024 -0.10411 -0.02168 -0.12447 -2.87781 D42 1.31873 0.00129 -0.10580 0.03573 -0.06917 1.24956 D43 -0.68418 0.00057 -0.10945 0.03086 -0.07844 -0.76262 Item Value Threshold Converged? Maximum Force 0.021314 0.000450 NO RMS Force 0.003860 0.000300 NO Maximum Displacement 0.254722 0.001800 NO RMS Displacement 0.063052 0.001200 NO Predicted change in Energy=-3.808956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221022 2.139601 0.081280 2 6 0 -0.883397 0.992201 -0.084061 3 1 0 -0.738370 3.091497 0.165619 4 1 0 -1.966348 0.964369 -0.169780 5 6 0 1.277719 2.211589 0.183138 6 1 0 1.549734 2.427401 1.244903 7 1 0 1.657725 3.074292 -0.399224 8 6 0 1.979318 0.925588 -0.274951 9 1 0 3.032732 0.945128 0.077726 10 1 0 2.052731 0.881162 -1.377270 11 6 0 1.267803 -0.306384 0.274924 12 1 0 1.342280 -0.347346 1.377289 13 1 0 1.777718 -1.228567 -0.077182 14 6 0 -0.196485 -0.341936 -0.184029 15 1 0 -0.754039 -1.101640 0.398865 16 1 0 -0.246747 -0.686544 -1.245446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335142 0.000000 3 H 1.086678 2.119061 0.000000 4 H 2.119048 1.086695 2.478930 0.000000 5 C 1.503922 2.495741 2.199809 3.493434 0.000000 6 H 2.138323 3.121870 2.615588 4.062588 1.117100 7 H 2.152724 3.300263 2.461832 4.199801 1.108064 8 C 2.538154 2.869846 3.503013 3.947259 1.534890 9 H 3.466078 3.919752 4.340027 5.005241 2.166820 10 H 2.980099 3.210229 3.880249 4.197375 2.192157 11 C 2.870007 2.538278 3.947439 3.503186 2.519665 12 H 3.210678 2.980532 4.197962 3.880855 2.824590 13 H 3.919774 3.466034 5.005258 4.339998 3.486035 14 C 2.495799 1.503916 3.493473 2.199785 2.971292 15 H 3.300093 2.152701 4.199649 2.462000 3.892565 16 H 3.122172 2.138299 4.062806 2.615264 3.572677 6 7 8 9 10 6 H 0.000000 7 H 1.770108 0.000000 8 C 2.179436 2.176189 0.000000 9 H 2.399733 2.579043 1.111055 0.000000 10 H 3.085393 2.433603 1.105654 1.755422 0.000000 11 C 2.914433 3.469220 1.525244 2.172589 2.180854 12 H 2.785638 3.868218 2.180843 2.493388 3.098640 13 H 3.894353 4.316562 2.172588 2.514758 2.493355 14 C 3.572163 3.892944 2.519722 3.486099 2.824671 15 H 4.298520 4.887940 3.469139 4.316483 3.868349 16 H 4.373309 4.299651 2.914824 3.894627 2.786159 11 12 13 14 15 11 C 0.000000 12 H 1.105637 0.000000 13 H 1.111042 1.755462 0.000000 14 C 1.534940 2.192154 2.166797 0.000000 15 H 2.176153 2.433275 2.579249 1.108054 0.000000 16 H 2.179429 3.085255 2.399393 1.117089 1.770144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.666246 1.316513 0.048746 2 6 0 -0.665321 1.316932 -0.048891 3 1 0 1.235799 2.240282 0.104680 4 1 0 -1.234233 2.241095 -0.105168 5 6 0 1.481687 0.054262 0.108413 6 1 0 1.858219 -0.074114 1.152279 7 1 0 2.387964 0.156579 -0.520872 8 6 0 0.696028 -1.195852 -0.310922 9 1 0 1.256626 -2.098729 0.013097 10 1 0 0.638084 -1.281004 -1.411768 11 6 0 -0.696790 -1.195548 0.310711 12 1 0 -0.638901 -1.281165 1.411507 13 1 0 -1.257989 -2.097875 -0.013752 14 6 0 -1.481707 0.055277 -0.108079 15 1 0 -2.387465 0.158219 0.521832 16 1 0 -1.858968 -0.072790 -1.151707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6697875 4.5767053 2.5420057 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3737058067 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000004 -0.001800 0.000103 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.559357081335E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9997 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 0.004091213 0.000438192 -0.000323757 2 6 0.001650311 -0.003759788 0.000332175 3 1 0.000257453 0.000869311 -0.000389419 4 1 -0.000619817 -0.000658228 0.000389285 5 6 -0.001528226 0.003308165 0.002406400 6 1 -0.001060108 -0.000835265 -0.002589073 7 1 -0.000535173 -0.000244314 -0.000371580 8 6 0.007122034 0.003835010 0.003173831 9 1 -0.001030398 -0.000609961 -0.000408287 10 1 -0.003164406 0.000417558 0.000023766 11 6 0.000210549 -0.008074619 -0.003183773 12 1 -0.001938751 0.002528742 -0.000020501 13 1 0.000018892 0.001193972 0.000411776 14 6 -0.003597878 -0.000326333 -0.002404810 15 1 -0.000064166 0.000582124 0.000369000 16 1 0.000188474 0.001335434 0.002584967 ------------------------------------------------------------------- Cartesian Forces: Max 0.008074619 RMS 0.002355238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004096917 RMS 0.001051979 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.47D-03 DEPred=-3.81D-03 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 7.10D-01 DXNew= 4.7311D+00 2.1306D+00 Trust test= 9.12D-01 RLast= 7.10D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.02018 0.02057 0.02129 0.02180 Eigenvalues --- 0.03085 0.04382 0.05271 0.05657 0.06113 Eigenvalues --- 0.06437 0.06856 0.07091 0.08396 0.09021 Eigenvalues --- 0.09065 0.10148 0.10192 0.10297 0.12158 Eigenvalues --- 0.12687 0.15603 0.15999 0.18960 0.19300 Eigenvalues --- 0.21979 0.28118 0.33717 0.33901 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37289 Eigenvalues --- 0.38138 0.40895 0.43700 0.44936 0.45559 Eigenvalues --- 0.53003 0.74891 RFO step: Lambda=-6.27604766D-04 EMin= 1.48420610D-03 Quartic linear search produced a step of 0.09441. Iteration 1 RMS(Cart)= 0.01492184 RMS(Int)= 0.00024035 Iteration 2 RMS(Cart)= 0.00020925 RMS(Int)= 0.00009632 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52305 0.00297 0.00280 0.00027 0.00310 2.52616 R2 2.05352 0.00061 -0.00064 0.00137 0.00073 2.05425 R3 2.84200 -0.00273 0.00116 -0.00625 -0.00507 2.83693 R4 2.05356 0.00060 -0.00064 0.00135 0.00071 2.05427 R5 2.84199 -0.00273 0.00117 -0.00625 -0.00506 2.83692 R6 2.11101 -0.00288 -0.00269 -0.00626 -0.00895 2.10206 R7 2.09394 -0.00018 0.00592 -0.00380 0.00212 2.09606 R8 2.90052 0.00068 0.00057 0.00109 0.00166 2.90218 R9 2.09959 -0.00112 0.00091 -0.00346 -0.00256 2.09703 R10 2.08938 -0.00025 0.00117 -0.00148 -0.00032 2.08907 R11 2.88229 0.00410 0.00052 0.00863 0.00912 2.89141 R12 2.08935 -0.00024 0.00118 -0.00147 -0.00030 2.08905 R13 2.09956 -0.00111 0.00091 -0.00346 -0.00254 2.09702 R14 2.90062 0.00067 0.00055 0.00107 0.00162 2.90223 R15 2.09392 -0.00017 0.00593 -0.00379 0.00214 2.09605 R16 2.11099 -0.00288 -0.00269 -0.00625 -0.00894 2.10205 A1 2.12494 0.00002 -0.00152 0.00125 -0.00018 2.12476 A2 2.14590 0.00118 -0.00083 0.00533 0.00430 2.15020 A3 2.01225 -0.00120 0.00234 -0.00660 -0.00417 2.00809 A4 2.12490 0.00002 -0.00152 0.00126 -0.00016 2.12473 A5 2.14599 0.00117 -0.00083 0.00531 0.00427 2.15027 A6 2.01220 -0.00120 0.00234 -0.00660 -0.00416 2.00804 A7 1.89261 -0.00016 0.00312 -0.00165 0.00153 1.89413 A8 1.92137 0.00042 -0.00304 0.00093 -0.00205 1.91932 A9 1.97709 -0.00109 -0.00187 -0.00676 -0.00888 1.96821 A10 1.83964 0.00015 -0.00044 0.00493 0.00448 1.84411 A11 1.91158 0.00049 0.00224 0.00236 0.00464 1.91622 A12 1.91633 0.00028 0.00028 0.00102 0.00126 1.91760 A13 1.90066 0.00025 0.00245 0.00950 0.01203 1.91269 A14 1.94074 -0.00088 -0.00065 -0.01521 -0.01587 1.92488 A15 1.93469 0.00058 -0.00361 0.00301 -0.00105 1.93364 A16 1.82784 0.00091 -0.00040 0.01146 0.01111 1.83895 A17 1.91990 0.00027 0.00048 0.00635 0.00694 1.92685 A18 1.93687 -0.00109 0.00200 -0.01404 -0.01217 1.92469 A19 1.93687 -0.00109 0.00199 -0.01403 -0.01217 1.92469 A20 1.91992 0.00027 0.00048 0.00632 0.00691 1.92683 A21 1.93471 0.00059 -0.00361 0.00302 -0.00103 1.93368 A22 1.82793 0.00090 -0.00041 0.01142 0.01106 1.83899 A23 1.94069 -0.00088 -0.00064 -0.01519 -0.01584 1.92486 A24 1.90059 0.00025 0.00246 0.00952 0.01206 1.91264 A25 1.97719 -0.00109 -0.00186 -0.00677 -0.00888 1.96832 A26 1.92136 0.00041 -0.00305 0.00090 -0.00209 1.91926 A27 1.89259 -0.00016 0.00311 -0.00164 0.00153 1.89412 A28 1.91624 0.00029 0.00028 0.00105 0.00130 1.91754 A29 1.91152 0.00049 0.00226 0.00238 0.00468 1.91620 A30 1.83972 0.00015 -0.00044 0.00490 0.00444 1.84415 D1 0.03101 -0.00027 -0.00295 -0.01140 -0.01439 0.01662 D2 -3.12576 -0.00052 -0.00484 -0.01353 -0.01841 3.13901 D3 -3.12578 -0.00052 -0.00483 -0.01349 -0.01837 3.13904 D4 0.00063 -0.00077 -0.00672 -0.01563 -0.02240 -0.02176 D5 -1.86718 0.00043 0.00450 0.01196 0.01649 -1.85069 D6 2.41173 0.00012 0.00484 0.00650 0.01140 2.42312 D7 0.25865 0.00022 0.00834 0.00934 0.01762 0.27628 D8 1.26012 0.00021 0.00274 0.01005 0.01277 1.27290 D9 -0.74416 -0.00011 0.00308 0.00459 0.00769 -0.73647 D10 -2.89723 -0.00001 0.00658 0.00742 0.01391 -2.88332 D11 0.25790 0.00022 0.00834 0.00938 0.01767 0.27557 D12 2.41091 0.00012 0.00484 0.00656 0.01146 2.42237 D13 -1.86792 0.00043 0.00448 0.01198 0.01648 -1.85144 D14 -2.89797 -0.00001 0.00657 0.00743 0.01391 -2.88406 D15 -0.74496 -0.00010 0.00308 0.00461 0.00770 -0.73726 D16 1.25940 0.00021 0.00271 0.01002 0.01273 1.27212 D17 -2.87858 0.00045 -0.01175 -0.01387 -0.02556 -2.90414 D18 1.39928 -0.00031 -0.01234 -0.02481 -0.03705 1.36223 D19 -0.76411 0.00131 -0.01177 0.00210 -0.00961 -0.77372 D20 -0.76340 -0.00015 -0.00741 -0.01885 -0.02629 -0.78969 D21 -2.76872 -0.00090 -0.00799 -0.02980 -0.03778 -2.80650 D22 1.35107 0.00072 -0.00743 -0.00288 -0.01034 1.34073 D23 1.24877 0.00047 -0.00654 -0.01101 -0.01752 1.23124 D24 -0.75655 -0.00028 -0.00712 -0.02195 -0.02902 -0.78557 D25 -2.91995 0.00134 -0.00656 0.00497 -0.00157 -2.92152 D26 -1.14158 0.00039 0.01606 0.02494 0.04101 -1.10057 D27 3.12698 -0.00023 0.01514 0.01544 0.03058 -3.12562 D28 1.02398 -0.00110 0.01408 -0.00257 0.01151 1.03549 D29 0.96149 0.00126 0.01712 0.04293 0.06006 1.02155 D30 -1.05312 0.00063 0.01620 0.03343 0.04962 -1.00350 D31 3.12706 -0.00024 0.01513 0.01542 0.03055 -3.12557 D32 2.97599 0.00189 0.01806 0.05249 0.07057 3.04656 D33 0.96137 0.00126 0.01714 0.04299 0.06013 1.02151 D34 -1.14163 0.00039 0.01607 0.02498 0.04106 -1.10057 D35 -0.76336 0.00131 -0.01177 0.00205 -0.00966 -0.77303 D36 -2.91919 0.00133 -0.00655 0.00492 -0.00161 -2.92079 D37 1.35183 0.00072 -0.00743 -0.00290 -0.01036 1.34147 D38 1.40001 -0.00031 -0.01234 -0.02483 -0.03707 1.36294 D39 -0.75581 -0.00028 -0.00712 -0.02195 -0.02902 -0.78482 D40 -2.76798 -0.00090 -0.00800 -0.02978 -0.03777 -2.80575 D41 -2.87781 0.00044 -0.01175 -0.01391 -0.02561 -2.90341 D42 1.24956 0.00047 -0.00653 -0.01104 -0.01755 1.23201 D43 -0.76262 -0.00015 -0.00741 -0.01887 -0.02630 -0.78892 Item Value Threshold Converged? Maximum Force 0.004097 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.067730 0.001800 NO RMS Displacement 0.014947 0.001200 NO Predicted change in Energy=-3.513936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212134 2.135796 0.078645 2 6 0 -0.875673 0.986406 -0.081390 3 1 0 -0.729325 3.088967 0.154036 4 1 0 -1.959652 0.957802 -0.158176 5 6 0 1.282862 2.212994 0.191548 6 1 0 1.546932 2.421556 1.251794 7 1 0 1.662223 3.079623 -0.387530 8 6 0 1.981365 0.927332 -0.275090 9 1 0 3.041408 0.939768 0.052925 10 1 0 2.016890 0.889564 -1.379360 11 6 0 1.267301 -0.309017 0.275062 12 1 0 1.317090 -0.320508 1.379361 13 1 0 1.786703 -1.233381 -0.052350 14 6 0 -0.195114 -0.347092 -0.192445 15 1 0 -0.756430 -1.108211 0.387133 16 1 0 -0.243094 -0.681186 -1.252360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336784 0.000000 3 H 1.087064 2.120756 0.000000 4 H 2.120748 1.087072 2.480533 0.000000 5 C 1.501239 2.497656 2.194911 3.494526 0.000000 6 H 2.133600 3.115453 2.613782 4.052989 1.112363 7 H 2.149731 3.303966 2.452119 4.203892 1.109185 8 C 2.529219 2.864206 3.493517 3.942869 1.535768 9 H 3.466508 3.919660 4.341395 5.005546 2.175501 10 H 2.940649 3.171911 3.838017 4.160389 2.181288 11 C 2.864336 2.529331 3.943027 3.493674 2.523442 12 H 3.172352 2.941092 4.160981 3.838637 2.798340 13 H 3.919676 3.466489 5.005566 4.341390 3.491539 14 C 2.497701 1.501236 3.494558 2.194884 2.980923 15 H 3.303786 2.149687 4.203734 2.452248 3.902226 16 H 3.115753 2.133586 4.053200 2.613445 3.576268 6 7 8 9 10 6 H 0.000000 7 H 1.770233 0.000000 8 C 2.180094 2.178726 0.000000 9 H 2.422073 2.583627 1.109702 0.000000 10 H 3.080719 2.430200 1.105487 1.761703 0.000000 11 C 2.913456 3.475323 1.530070 2.180886 2.176142 12 H 2.754636 3.847325 2.176137 2.514160 3.092658 13 H 3.888039 4.327799 2.180869 2.511562 2.514127 14 C 3.575746 3.902580 2.523499 3.491603 2.798401 15 H 4.302600 4.897748 3.475269 4.327757 3.847454 16 H 4.370582 4.303701 2.913865 3.888343 2.755161 11 12 13 14 15 11 C 0.000000 12 H 1.105480 0.000000 13 H 1.109696 1.761723 0.000000 14 C 1.535797 2.181293 2.175485 0.000000 15 H 2.178705 2.429913 2.583861 1.109184 0.000000 16 H 2.180096 3.080619 2.421780 1.112358 1.770254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.667154 1.310112 0.044625 2 6 0 -0.666638 1.310338 -0.044756 3 1 0 1.237391 2.234475 0.090345 4 1 0 -1.236517 2.234915 -0.090840 5 6 0 1.486135 0.053827 0.113452 6 1 0 1.854591 -0.071230 1.155542 7 1 0 2.394302 0.158799 -0.514645 8 6 0 0.698070 -1.193552 -0.312675 9 1 0 1.255348 -2.105620 -0.014331 10 1 0 0.624536 -1.242572 -1.414624 11 6 0 -0.698466 -1.193438 0.312467 12 1 0 -0.624952 -1.242931 1.414389 13 1 0 -1.256057 -2.105172 0.013706 14 6 0 -1.486164 0.054388 -0.113131 15 1 0 -2.393872 0.159746 0.515561 16 1 0 -1.855314 -0.070462 -1.154996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6987213 4.5572112 2.5459497 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4332036450 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000333 -0.000076 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.606073999410E-02 A.U. after 11 cycles NFock= 10 Conv=0.21D-08 -V/T= 0.9997 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 0.000841807 -0.000606601 0.000033817 2 6 0.000940143 -0.000423552 -0.000032469 3 1 -0.000178914 0.000595812 -0.000124627 4 1 -0.000603903 -0.000142982 0.000125554 5 6 -0.000262259 0.002022260 0.000304627 6 1 -0.000229115 -0.000346594 -0.000682351 7 1 -0.000190401 -0.000657585 0.000043415 8 6 0.004517930 0.001717439 0.001652909 9 1 -0.001613823 -0.000495077 -0.000101325 10 1 -0.001533598 0.000107205 -0.000451788 11 6 0.000757479 -0.004766843 -0.001657573 12 1 -0.000857905 0.001273851 0.000452351 13 1 -0.000375804 0.001642112 0.000103553 14 6 -0.001867867 -0.000781340 -0.000301726 15 1 0.000471641 0.000490089 -0.000045583 16 1 0.000184590 0.000371805 0.000681214 ------------------------------------------------------------------- Cartesian Forces: Max 0.004766843 RMS 0.001263045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001577103 RMS 0.000456185 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -4.67D-04 DEPred=-3.51D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 4.7311D+00 5.7525D-01 Trust test= 1.33D+00 RLast= 1.92D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.02015 0.02018 0.02137 0.02184 Eigenvalues --- 0.02741 0.04389 0.04897 0.05330 0.05991 Eigenvalues --- 0.06148 0.06598 0.06869 0.08346 0.08993 Eigenvalues --- 0.09041 0.10082 0.10209 0.10217 0.12004 Eigenvalues --- 0.12650 0.15569 0.15998 0.18782 0.18872 Eigenvalues --- 0.21978 0.28483 0.33669 0.33719 0.36185 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37318 Eigenvalues --- 0.38025 0.40938 0.43602 0.44881 0.45562 Eigenvalues --- 0.53331 0.74702 RFO step: Lambda=-7.60574244D-05 EMin= 1.59501027D-03 Quartic linear search produced a step of 0.57479. Iteration 1 RMS(Cart)= 0.00607926 RMS(Int)= 0.00007280 Iteration 2 RMS(Cart)= 0.00005577 RMS(Int)= 0.00004758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52616 0.00069 0.00178 -0.00103 0.00072 2.52688 R2 2.05425 0.00060 0.00042 0.00206 0.00248 2.05674 R3 2.83693 -0.00028 -0.00291 0.00152 -0.00141 2.83552 R4 2.05427 0.00060 0.00041 0.00206 0.00247 2.05674 R5 2.83692 -0.00028 -0.00291 0.00152 -0.00140 2.83552 R6 2.10206 -0.00077 -0.00514 0.00045 -0.00470 2.09737 R7 2.09606 -0.00060 0.00122 -0.00216 -0.00094 2.09511 R8 2.90218 0.00042 0.00095 0.00095 0.00191 2.90410 R9 2.09703 -0.00158 -0.00147 -0.00520 -0.00667 2.09036 R10 2.08907 0.00040 -0.00018 0.00214 0.00196 2.09103 R11 2.89141 0.00156 0.00524 0.00176 0.00705 2.89847 R12 2.08905 0.00040 -0.00017 0.00214 0.00197 2.09102 R13 2.09702 -0.00157 -0.00146 -0.00520 -0.00666 2.09036 R14 2.90223 0.00041 0.00093 0.00093 0.00187 2.90411 R15 2.09605 -0.00060 0.00123 -0.00216 -0.00093 2.09512 R16 2.10205 -0.00077 -0.00514 0.00045 -0.00469 2.09736 A1 2.12476 -0.00010 -0.00011 -0.00121 -0.00129 2.12346 A2 2.15020 0.00042 0.00247 0.00124 0.00366 2.15386 A3 2.00809 -0.00033 -0.00239 0.00001 -0.00236 2.00572 A4 2.12473 -0.00010 -0.00009 -0.00121 -0.00128 2.12345 A5 2.15027 0.00042 0.00246 0.00124 0.00365 2.15391 A6 2.00804 -0.00032 -0.00239 0.00002 -0.00235 2.00569 A7 1.89413 -0.00004 0.00088 0.00044 0.00134 1.89548 A8 1.91932 0.00035 -0.00118 0.00173 0.00052 1.91984 A9 1.96821 -0.00039 -0.00511 0.00154 -0.00358 1.96463 A10 1.84411 0.00012 0.00257 0.00139 0.00395 1.84807 A11 1.91622 0.00007 0.00267 -0.00186 0.00080 1.91702 A12 1.91760 -0.00008 0.00073 -0.00322 -0.00251 1.91509 A13 1.91269 0.00021 0.00692 0.00156 0.00846 1.92116 A14 1.92488 -0.00040 -0.00912 -0.00360 -0.01285 1.91203 A15 1.93364 0.00027 -0.00060 0.00479 0.00410 1.93774 A16 1.83895 0.00056 0.00638 0.00632 0.01282 1.85177 A17 1.92685 -0.00013 0.00399 -0.00489 -0.00098 1.92586 A18 1.92469 -0.00050 -0.00700 -0.00422 -0.01136 1.91333 A19 1.92469 -0.00050 -0.00700 -0.00421 -0.01136 1.91334 A20 1.92683 -0.00013 0.00397 -0.00488 -0.00099 1.92584 A21 1.93368 0.00027 -0.00059 0.00479 0.00411 1.93779 A22 1.83899 0.00056 0.00636 0.00630 0.01278 1.85177 A23 1.92486 -0.00040 -0.00910 -0.00360 -0.01283 1.91203 A24 1.91264 0.00021 0.00693 0.00157 0.00849 1.92113 A25 1.96832 -0.00039 -0.00510 0.00154 -0.00358 1.96473 A26 1.91926 0.00035 -0.00120 0.00174 0.00051 1.91977 A27 1.89412 -0.00004 0.00088 0.00045 0.00135 1.89548 A28 1.91754 -0.00008 0.00075 -0.00322 -0.00248 1.91505 A29 1.91620 0.00007 0.00269 -0.00186 0.00082 1.91702 A30 1.84415 0.00012 0.00255 0.00137 0.00392 1.84807 D1 0.01662 -0.00014 -0.00827 -0.00300 -0.01129 0.00534 D2 3.13901 -0.00021 -0.01058 -0.00005 -0.01066 3.12835 D3 3.13904 -0.00021 -0.01056 -0.00008 -0.01067 3.12837 D4 -0.02176 -0.00027 -0.01287 0.00286 -0.01004 -0.03180 D5 -1.85069 0.00022 0.00948 -0.00494 0.00453 -1.84616 D6 2.42312 -0.00009 0.00655 -0.00778 -0.00123 2.42189 D7 0.27628 0.00003 0.01013 -0.00597 0.00414 0.28042 D8 1.27290 0.00016 0.00734 -0.00221 0.00512 1.27801 D9 -0.73647 -0.00015 0.00442 -0.00505 -0.00064 -0.73712 D10 -2.88332 -0.00003 0.00800 -0.00324 0.00473 -2.87859 D11 0.27557 0.00003 0.01015 -0.00592 0.00420 0.27977 D12 2.42237 -0.00009 0.00659 -0.00773 -0.00115 2.42122 D13 -1.85144 0.00022 0.00947 -0.00490 0.00456 -1.84687 D14 -2.88406 -0.00003 0.00800 -0.00317 0.00480 -2.87926 D15 -0.73726 -0.00015 0.00443 -0.00498 -0.00055 -0.73781 D16 1.27212 0.00016 0.00731 -0.00214 0.00516 1.27728 D17 -2.90414 0.00041 -0.01469 0.01384 -0.00090 -2.90503 D18 1.36223 -0.00016 -0.02130 0.00735 -0.01389 1.34834 D19 -0.77372 0.00056 -0.00552 0.01190 0.00635 -0.76737 D20 -0.78969 0.00015 -0.01511 0.01414 -0.00103 -0.79071 D21 -2.80650 -0.00043 -0.02172 0.00765 -0.01402 -2.82053 D22 1.34073 0.00030 -0.00594 0.01220 0.00622 1.34695 D23 1.23124 0.00029 -0.01007 0.01289 0.00277 1.23401 D24 -0.78557 -0.00029 -0.01668 0.00640 -0.01023 -0.79580 D25 -2.92152 0.00044 -0.00090 0.01095 0.01002 -2.91150 D26 -1.10057 0.00017 0.02357 -0.01059 0.01297 -1.08760 D27 -3.12562 -0.00014 0.01758 -0.01288 0.00473 -3.12089 D28 1.03549 -0.00050 0.00662 -0.01478 -0.00812 1.02738 D29 1.02155 0.00052 0.03452 -0.00870 0.02579 1.04734 D30 -1.00350 0.00021 0.02852 -0.01100 0.01755 -0.98595 D31 -3.12557 -0.00014 0.01756 -0.01289 0.00470 -3.12087 D32 3.04656 0.00083 0.04056 -0.00640 0.03409 3.08064 D33 1.02151 0.00052 0.03456 -0.00869 0.02585 1.04735 D34 -1.10057 0.00017 0.02360 -0.01059 0.01300 -1.08757 D35 -0.77303 0.00056 -0.00555 0.01186 0.00628 -0.76675 D36 -2.92079 0.00044 -0.00092 0.01090 0.00995 -2.91084 D37 1.34147 0.00030 -0.00595 0.01216 0.00617 1.34764 D38 1.36294 -0.00016 -0.02131 0.00731 -0.01395 1.34899 D39 -0.78482 -0.00029 -0.01668 0.00635 -0.01028 -0.79510 D40 -2.80575 -0.00043 -0.02171 0.00761 -0.01405 -2.81981 D41 -2.90341 0.00041 -0.01472 0.01378 -0.00098 -2.90440 D42 1.23201 0.00028 -0.01009 0.01282 0.00269 1.23469 D43 -0.78892 0.00015 -0.01512 0.01408 -0.00109 -0.79001 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.024741 0.001800 NO RMS Displacement 0.006099 0.001200 NO Predicted change in Energy=-1.102749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207984 2.133829 0.077139 2 6 0 -0.871904 0.983795 -0.079856 3 1 0 -0.726660 3.088187 0.145998 4 1 0 -1.957659 0.955881 -0.150068 5 6 0 1.285623 2.216079 0.194814 6 1 0 1.546412 2.425315 1.253133 7 1 0 1.664865 3.079829 -0.387675 8 6 0 1.985540 0.929382 -0.270185 9 1 0 3.043116 0.934018 0.054044 10 1 0 2.003798 0.896699 -1.376075 11 6 0 1.267598 -0.313652 0.270161 12 1 0 1.304340 -0.312731 1.376073 13 1 0 1.792542 -1.231993 -0.053413 14 6 0 -0.196389 -0.351019 -0.195738 15 1 0 -0.755297 -1.110632 0.387192 16 1 0 -0.246586 -0.682575 -1.253745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337166 0.000000 3 H 1.088378 2.121455 0.000000 4 H 2.121449 1.088381 2.479868 0.000000 5 C 1.500492 2.499778 2.193682 3.496558 0.000000 6 H 2.132096 3.114978 2.613811 4.050521 1.109879 7 H 2.149077 3.305042 2.450361 4.205983 1.108685 8 C 2.526435 2.864292 3.491372 3.945117 1.536781 9 H 3.465506 3.917625 4.342823 5.004986 2.179972 10 H 2.921353 3.155540 3.817686 4.147256 2.173529 11 C 2.864396 2.526529 3.945250 3.491502 2.530917 12 H 3.155948 2.921772 4.147806 3.818261 2.791165 13 H 3.917641 3.465500 5.005008 4.342827 3.493963 14 C 2.499813 1.500493 3.496586 2.193660 2.989796 15 H 3.304877 2.149036 4.205838 2.450468 3.907604 16 H 3.115265 2.132095 4.050728 2.613505 3.584436 6 7 8 9 10 6 H 0.000000 7 H 1.770500 0.000000 8 C 2.179712 2.177397 0.000000 9 H 2.429384 2.588280 1.106170 0.000000 10 H 3.075484 2.420303 1.106524 1.768280 0.000000 11 C 2.923339 3.479408 1.533802 2.180792 2.171873 12 H 2.751473 3.840605 2.171875 2.515051 3.086467 13 H 3.891470 4.326643 2.180775 2.503414 2.515033 14 C 3.583938 3.907918 2.530965 3.494010 2.791203 15 H 4.307045 4.900772 3.479366 4.326606 3.840715 16 H 4.377015 4.308063 2.923727 3.891764 2.751963 11 12 13 14 15 11 C 0.000000 12 H 1.106522 0.000000 13 H 1.106172 1.768280 0.000000 14 C 1.536788 2.173533 2.179959 0.000000 15 H 2.177378 2.420049 2.588503 1.108692 0.000000 16 H 2.179712 3.075402 2.429136 1.109877 1.770506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.667451 1.307301 0.042246 2 6 0 -0.667036 1.307485 -0.042366 3 1 0 1.237642 2.233568 0.080700 4 1 0 -1.236939 2.233919 -0.081150 5 6 0 1.490499 0.054771 0.114605 6 1 0 1.859123 -0.067087 1.154363 7 1 0 2.395129 0.158440 -0.517912 8 6 0 0.701838 -1.194380 -0.308868 9 1 0 1.251346 -2.108189 -0.014574 10 1 0 0.622599 -1.225911 -1.412100 11 6 0 -0.702152 -1.194291 0.308675 12 1 0 -0.622927 -1.226273 1.411894 13 1 0 -1.251905 -2.107839 0.014024 14 6 0 -1.490521 0.055218 -0.114313 15 1 0 -2.394747 0.159213 0.518741 16 1 0 -1.859797 -0.066462 -1.153859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7104503 4.5410632 2.5424996 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4272119851 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000105 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.617638316663E-02 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9997 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 -0.000288272 -0.000332119 0.000088127 2 6 0.000143579 0.000415726 -0.000088864 3 1 -0.000064992 0.000037843 0.000067857 4 1 -0.000065560 0.000037309 -0.000066700 5 6 0.000130531 0.000327623 -0.000347783 6 1 0.000057357 0.000021094 0.000317697 7 1 -0.000049649 -0.000321523 0.000126419 8 6 0.000921269 0.000120594 -0.000207520 9 1 -0.000649467 -0.000085257 0.000062587 10 1 -0.000198492 -0.000014451 -0.000347067 11 6 0.000354694 -0.000858027 0.000206859 12 1 -0.000086649 0.000180294 0.000346876 13 1 -0.000250825 0.000604033 -0.000061440 14 6 -0.000218278 -0.000276157 0.000349310 15 1 0.000253667 0.000202224 -0.000128437 16 1 0.000011086 -0.000059206 -0.000317920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921269 RMS 0.000301496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602948 RMS 0.000145346 Search for a local minimum. Step number 13 out of a maximum of 99 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 11 12 13 DE= -1.16D-04 DEPred=-1.10D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-02 DXNew= 4.7311D+00 2.4514D-01 Trust test= 1.05D+00 RLast= 8.17D-02 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.02018 0.02025 0.02137 0.02183 Eigenvalues --- 0.02896 0.04380 0.04913 0.05359 0.05851 Eigenvalues --- 0.06180 0.06622 0.06880 0.08351 0.09000 Eigenvalues --- 0.09034 0.10046 0.10174 0.10183 0.11933 Eigenvalues --- 0.12647 0.15566 0.15998 0.18889 0.18891 Eigenvalues --- 0.21979 0.28755 0.33439 0.33718 0.35189 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37311 Eigenvalues --- 0.38344 0.40980 0.44159 0.44938 0.45561 Eigenvalues --- 0.53420 0.75061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-4.07450288D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05249 -0.05249 Iteration 1 RMS(Cart)= 0.00845917 RMS(Int)= 0.00004306 Iteration 2 RMS(Cart)= 0.00005045 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52688 -0.00030 0.00004 -0.00023 -0.00018 2.52670 R2 2.05674 0.00007 0.00013 0.00030 0.00044 2.05717 R3 2.83552 0.00019 -0.00007 0.00051 0.00044 2.83596 R4 2.05674 0.00007 0.00013 0.00031 0.00044 2.05718 R5 2.83552 0.00019 -0.00007 0.00051 0.00044 2.83596 R6 2.09737 0.00032 -0.00025 0.00132 0.00108 2.09844 R7 2.09511 -0.00033 -0.00005 -0.00239 -0.00244 2.09267 R8 2.90410 0.00008 0.00010 0.00004 0.00013 2.90423 R9 2.09036 -0.00060 -0.00035 -0.00200 -0.00235 2.08800 R10 2.09103 0.00034 0.00010 0.00055 0.00065 2.09168 R11 2.89847 0.00015 0.00037 0.00004 0.00040 2.89886 R12 2.09102 0.00034 0.00010 0.00055 0.00065 2.09168 R13 2.09036 -0.00060 -0.00035 -0.00200 -0.00235 2.08801 R14 2.90411 0.00008 0.00010 0.00004 0.00013 2.90424 R15 2.09512 -0.00033 -0.00005 -0.00239 -0.00244 2.09268 R16 2.09736 0.00032 -0.00025 0.00132 0.00108 2.09844 A1 2.12346 -0.00004 -0.00007 0.00070 0.00064 2.12411 A2 2.15386 0.00001 0.00019 -0.00062 -0.00044 2.15342 A3 2.00572 0.00003 -0.00012 -0.00008 -0.00019 2.00553 A4 2.12345 -0.00004 -0.00007 0.00070 0.00064 2.12409 A5 2.15391 0.00001 0.00019 -0.00062 -0.00044 2.15347 A6 2.00569 0.00003 -0.00012 -0.00008 -0.00019 2.00549 A7 1.89548 0.00000 0.00007 -0.00073 -0.00066 1.89482 A8 1.91984 0.00004 0.00003 0.00241 0.00245 1.92229 A9 1.96463 0.00002 -0.00019 -0.00247 -0.00269 1.96194 A10 1.84807 0.00003 0.00021 0.00094 0.00114 1.84921 A11 1.91702 -0.00002 0.00004 -0.00037 -0.00033 1.91669 A12 1.91509 -0.00007 -0.00013 0.00042 0.00030 1.91539 A13 1.92116 0.00002 0.00044 0.00100 0.00146 1.92261 A14 1.91203 0.00003 -0.00067 0.00091 0.00023 1.91227 A15 1.93774 -0.00008 0.00022 -0.00512 -0.00496 1.93278 A16 1.85177 0.00011 0.00067 0.00273 0.00340 1.85517 A17 1.92586 -0.00010 -0.00005 0.00061 0.00057 1.92643 A18 1.91333 0.00004 -0.00060 0.00026 -0.00034 1.91299 A19 1.91334 0.00004 -0.00060 0.00026 -0.00034 1.91300 A20 1.92584 -0.00010 -0.00005 0.00061 0.00057 1.92641 A21 1.93779 -0.00008 0.00022 -0.00512 -0.00496 1.93283 A22 1.85177 0.00011 0.00067 0.00273 0.00340 1.85516 A23 1.91203 0.00003 -0.00067 0.00090 0.00023 1.91226 A24 1.92113 0.00002 0.00045 0.00100 0.00146 1.92259 A25 1.96473 0.00002 -0.00019 -0.00247 -0.00269 1.96204 A26 1.91977 0.00004 0.00003 0.00242 0.00245 1.92223 A27 1.89548 0.00000 0.00007 -0.00072 -0.00065 1.89482 A28 1.91505 -0.00007 -0.00013 0.00042 0.00030 1.91535 A29 1.91702 -0.00002 0.00004 -0.00038 -0.00033 1.91669 A30 1.84807 0.00003 0.00021 0.00094 0.00114 1.84921 D1 0.00534 0.00003 -0.00059 0.00154 0.00095 0.00628 D2 3.12835 0.00007 -0.00056 0.00204 0.00148 3.12982 D3 3.12837 0.00007 -0.00056 0.00204 0.00147 3.12985 D4 -0.03180 0.00010 -0.00053 0.00253 0.00200 -0.02980 D5 -1.84616 -0.00001 0.00024 0.00521 0.00545 -1.84071 D6 2.42189 -0.00007 -0.00006 0.00318 0.00311 2.42501 D7 0.28042 -0.00002 0.00022 0.00261 0.00283 0.28325 D8 1.27801 0.00002 0.00027 0.00568 0.00595 1.28397 D9 -0.73712 -0.00004 -0.00003 0.00365 0.00362 -0.73350 D10 -2.87859 0.00001 0.00025 0.00309 0.00333 -2.87526 D11 0.27977 -0.00002 0.00022 0.00264 0.00286 0.28263 D12 2.42122 -0.00007 -0.00006 0.00321 0.00314 2.42436 D13 -1.84687 -0.00001 0.00024 0.00524 0.00548 -1.84139 D14 -2.87926 0.00001 0.00025 0.00311 0.00336 -2.87590 D15 -0.73781 -0.00004 -0.00003 0.00368 0.00365 -0.73416 D16 1.27728 0.00002 0.00027 0.00571 0.00598 1.28327 D17 -2.90503 0.00009 -0.00005 -0.01016 -0.01019 -2.91523 D18 1.34834 -0.00007 -0.00073 -0.01457 -0.01530 1.33304 D19 -0.76737 -0.00008 0.00033 -0.01217 -0.01183 -0.77920 D20 -0.79071 0.00010 -0.00005 -0.01301 -0.01306 -0.80377 D21 -2.82053 -0.00007 -0.00074 -0.01742 -0.01816 -2.83869 D22 1.34695 -0.00008 0.00033 -0.01502 -0.01469 1.33226 D23 1.23401 0.00009 0.00015 -0.01185 -0.01170 1.22232 D24 -0.79580 -0.00008 -0.00054 -0.01626 -0.01680 -0.81260 D25 -2.91150 -0.00009 0.00053 -0.01386 -0.01333 -2.92483 D26 -1.08760 0.00009 0.00068 0.01932 0.02001 -1.06759 D27 -3.12089 -0.00001 0.00025 0.01550 0.01574 -3.10515 D28 1.02738 0.00009 -0.00043 0.01730 0.01687 1.04425 D29 1.04734 -0.00001 0.00135 0.01752 0.01887 1.06621 D30 -0.98595 -0.00010 0.00092 0.01369 0.01461 -0.97135 D31 -3.12087 -0.00001 0.00025 0.01549 0.01574 -3.10513 D32 3.08064 0.00009 0.00179 0.02135 0.02314 3.10378 D33 1.04735 -0.00001 0.00136 0.01752 0.01888 1.06623 D34 -1.08757 0.00009 0.00068 0.01932 0.02001 -1.06756 D35 -0.76675 -0.00008 0.00033 -0.01219 -0.01185 -0.77860 D36 -2.91084 -0.00009 0.00052 -0.01389 -0.01336 -2.92420 D37 1.34764 -0.00008 0.00032 -0.01505 -0.01472 1.33292 D38 1.34899 -0.00007 -0.00073 -0.01459 -0.01532 1.33367 D39 -0.79510 -0.00008 -0.00054 -0.01629 -0.01683 -0.81193 D40 -2.81981 -0.00007 -0.00074 -0.01744 -0.01819 -2.83799 D41 -2.90440 0.00009 -0.00005 -0.01018 -0.01022 -2.91462 D42 1.23469 0.00008 0.00014 -0.01188 -0.01173 1.22296 D43 -0.79001 0.00009 -0.00006 -0.01303 -0.01309 -0.80310 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.032832 0.001800 NO RMS Displacement 0.008474 0.001200 NO Predicted change in Energy=-9.583084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206792 2.132890 0.078563 2 6 0 -0.870494 0.983231 -0.081269 3 1 0 -0.725065 3.087603 0.149168 4 1 0 -1.956354 0.954790 -0.153209 5 6 0 1.287055 2.214396 0.196694 6 1 0 1.547391 2.415487 1.257300 7 1 0 1.668449 3.079677 -0.379629 8 6 0 1.983215 0.928343 -0.275893 9 1 0 3.042841 0.931859 0.037217 10 1 0 1.986424 0.893677 -1.382215 11 6 0 1.267328 -0.311116 0.275872 12 1 0 1.298253 -0.296166 1.382207 13 1 0 1.794262 -1.230672 -0.036568 14 6 0 -0.194215 -0.351416 -0.197626 15 1 0 -0.753373 -1.113680 0.379116 16 1 0 -0.237570 -0.678491 -1.257926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337072 0.000000 3 H 1.088608 2.121940 0.000000 4 H 2.121934 1.088611 2.481208 0.000000 5 C 1.500725 2.499610 2.193940 3.496961 0.000000 6 H 2.132238 3.112763 2.616057 4.049617 1.110449 7 H 2.150087 3.306106 2.451244 4.207803 1.107393 8 C 2.524421 2.860865 3.489679 3.941567 1.536851 9 H 3.464722 3.915465 4.342451 5.002872 2.180165 10 H 2.911995 3.140456 3.809280 4.130337 2.174022 11 C 2.860966 2.524513 3.941696 3.489806 2.526830 12 H 3.140854 2.912402 4.130871 3.809837 2.776417 13 H 3.915485 3.464721 5.002900 4.342461 3.490010 14 C 2.499644 1.500726 3.496987 2.193919 2.988820 15 H 3.305950 2.150048 4.207666 2.451346 3.908032 16 H 3.113040 2.132238 4.049818 2.615765 3.578994 6 7 8 9 10 6 H 0.000000 7 H 1.770689 0.000000 8 C 2.179958 2.176713 0.000000 9 H 2.434363 2.583764 1.104924 0.000000 10 H 3.078261 2.425878 1.106870 1.769820 0.000000 11 C 2.911357 3.476788 1.534013 2.180456 2.172067 12 H 2.725937 3.825889 2.172070 2.522028 3.087285 13 H 3.876792 4.325810 2.180441 2.498186 2.522013 14 C 3.578513 3.908330 2.526877 3.490054 2.776453 15 H 4.303457 4.901547 3.476752 4.325779 3.825997 16 H 4.368655 4.304432 2.911733 3.877076 2.726409 11 12 13 14 15 11 C 0.000000 12 H 1.106868 0.000000 13 H 1.104927 1.769816 0.000000 14 C 1.536858 2.174026 2.180154 0.000000 15 H 2.176695 2.425632 2.583975 1.107400 0.000000 16 H 2.179958 3.078185 2.434124 1.110447 1.770692 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.667333 1.306255 0.043261 2 6 0 -0.666930 1.306434 -0.043374 3 1 0 1.238147 2.232351 0.083073 4 1 0 -1.237463 2.232693 -0.083502 5 6 0 1.489933 0.053149 0.115592 6 1 0 1.852062 -0.072388 1.157801 7 1 0 2.396905 0.155719 -0.511467 8 6 0 0.699277 -1.192427 -0.314890 9 1 0 1.248416 -2.108561 -0.032045 10 1 0 0.610100 -1.211917 -1.417990 11 6 0 -0.699582 -1.192342 0.314703 12 1 0 -0.610417 -1.212272 1.417794 13 1 0 -1.248961 -2.108229 0.031515 14 6 0 -1.489954 0.053584 -0.115311 15 1 0 -2.396543 0.156470 0.512261 16 1 0 -1.852714 -0.071783 -1.157319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7158069 4.5440413 2.5484928 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4783152733 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000365 -0.000002 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.617925182263E-02 A.U. after 9 cycles NFock= 8 Conv=0.81D-08 -V/T= 0.9997 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 -0.000269206 0.000103991 0.000025348 2 6 -0.000224977 0.000181424 -0.000025964 3 1 -0.000040838 -0.000099305 0.000029866 4 1 0.000065419 0.000084948 -0.000028689 5 6 0.000029742 0.000001739 0.000058952 6 1 0.000066235 0.000072298 0.000053941 7 1 -0.000000902 0.000142748 -0.000121454 8 6 0.000506629 0.000087375 -0.000080331 9 1 -0.000144648 -0.000009886 0.000070957 10 1 0.000051270 0.000043638 -0.000144986 11 6 0.000175738 -0.000483028 0.000079527 12 1 -0.000012103 -0.000064821 0.000145199 13 1 -0.000063854 0.000129552 -0.000069868 14 6 0.000014621 -0.000027120 -0.000057746 15 1 -0.000124183 -0.000071528 0.000119746 16 1 -0.000028945 -0.000092024 -0.000054497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506629 RMS 0.000139970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428832 RMS 0.000093916 Search for a local minimum. Step number 14 out of a maximum of 99 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 11 12 13 14 DE= -2.87D-06 DEPred=-9.58D-06 R= 2.99D-01 Trust test= 2.99D-01 RLast= 8.36D-02 DXMaxT set to 2.81D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00336 0.01927 0.02018 0.02073 0.02186 Eigenvalues --- 0.02738 0.04365 0.04401 0.05374 0.05653 Eigenvalues --- 0.06191 0.06631 0.06890 0.08304 0.08953 Eigenvalues --- 0.09001 0.10021 0.10147 0.10160 0.11863 Eigenvalues --- 0.12617 0.15644 0.15998 0.18800 0.18826 Eigenvalues --- 0.21979 0.28956 0.31807 0.33717 0.34108 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37326 Eigenvalues --- 0.37908 0.40970 0.43853 0.44805 0.45564 Eigenvalues --- 0.53899 0.74997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.69151129D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56631 0.48403 -0.05035 Iteration 1 RMS(Cart)= 0.00473627 RMS(Int)= 0.00001225 Iteration 2 RMS(Cart)= 0.00001492 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52670 -0.00001 0.00011 -0.00023 -0.00012 2.52658 R2 2.05717 -0.00007 -0.00006 0.00002 -0.00005 2.05712 R3 2.83596 0.00030 -0.00026 0.00036 0.00009 2.83605 R4 2.05718 -0.00007 -0.00006 0.00002 -0.00005 2.05713 R5 2.83596 0.00030 -0.00026 0.00036 0.00009 2.83605 R6 2.09844 0.00008 -0.00070 0.00057 -0.00014 2.09831 R7 2.09267 0.00017 0.00101 -0.00021 0.00080 2.09347 R8 2.90423 0.00030 0.00004 0.00038 0.00042 2.90465 R9 2.08800 -0.00012 0.00069 -0.00101 -0.00033 2.08768 R10 2.09168 0.00014 -0.00019 0.00070 0.00052 2.09220 R11 2.89886 0.00043 0.00018 0.00076 0.00095 2.89981 R12 2.09168 0.00014 -0.00018 0.00070 0.00052 2.09220 R13 2.08801 -0.00012 0.00069 -0.00101 -0.00033 2.08768 R14 2.90424 0.00030 0.00004 0.00038 0.00041 2.90465 R15 2.09268 0.00017 0.00101 -0.00021 0.00080 2.09348 R16 2.09844 0.00008 -0.00070 0.00057 -0.00014 2.09830 A1 2.12411 -0.00009 -0.00034 -0.00028 -0.00062 2.12349 A2 2.15342 0.00002 0.00038 0.00010 0.00048 2.15390 A3 2.00553 0.00007 -0.00003 0.00018 0.00015 2.00568 A4 2.12409 -0.00009 -0.00034 -0.00028 -0.00062 2.12347 A5 2.15347 0.00002 0.00038 0.00010 0.00048 2.15395 A6 2.00549 0.00007 -0.00004 0.00019 0.00015 2.00564 A7 1.89482 -0.00001 0.00035 0.00001 0.00036 1.89518 A8 1.92229 -0.00004 -0.00104 -0.00019 -0.00123 1.92106 A9 1.96194 0.00004 0.00098 0.00048 0.00147 1.96341 A10 1.84921 -0.00001 -0.00030 0.00014 -0.00015 1.84906 A11 1.91669 0.00000 0.00018 -0.00014 0.00004 1.91673 A12 1.91539 0.00001 -0.00026 -0.00032 -0.00057 1.91482 A13 1.92261 0.00003 -0.00021 -0.00050 -0.00070 1.92191 A14 1.91227 -0.00003 -0.00075 -0.00005 -0.00081 1.91146 A15 1.93278 -0.00005 0.00236 0.00032 0.00268 1.93546 A16 1.85517 0.00001 -0.00083 0.00121 0.00039 1.85555 A17 1.92643 0.00000 -0.00030 -0.00118 -0.00148 1.92495 A18 1.91299 0.00004 -0.00042 0.00024 -0.00019 1.91281 A19 1.91300 0.00004 -0.00043 0.00024 -0.00019 1.91281 A20 1.92641 0.00000 -0.00030 -0.00118 -0.00148 1.92493 A21 1.93283 -0.00005 0.00236 0.00031 0.00268 1.93551 A22 1.85516 0.00001 -0.00083 0.00121 0.00038 1.85555 A23 1.91226 -0.00003 -0.00075 -0.00005 -0.00080 1.91146 A24 1.92259 0.00003 -0.00020 -0.00049 -0.00070 1.92189 A25 1.96204 0.00004 0.00099 0.00048 0.00147 1.96351 A26 1.92223 -0.00004 -0.00104 -0.00019 -0.00123 1.92100 A27 1.89482 -0.00001 0.00035 0.00000 0.00036 1.89518 A28 1.91535 0.00001 -0.00025 -0.00031 -0.00057 1.91478 A29 1.91669 0.00000 0.00018 -0.00014 0.00004 1.91673 A30 1.84921 -0.00001 -0.00030 0.00014 -0.00015 1.84905 D1 0.00628 0.00003 -0.00098 0.00117 0.00019 0.00647 D2 3.12982 0.00003 -0.00118 0.00184 0.00066 3.13049 D3 3.12985 0.00003 -0.00118 0.00184 0.00066 3.13051 D4 -0.02980 0.00003 -0.00137 0.00251 0.00114 -0.02866 D5 -1.84071 -0.00002 -0.00214 -0.00224 -0.00438 -1.84509 D6 2.42501 0.00001 -0.00141 -0.00231 -0.00373 2.42128 D7 0.28325 -0.00001 -0.00102 -0.00211 -0.00312 0.28012 D8 1.28397 -0.00002 -0.00232 -0.00162 -0.00395 1.28002 D9 -0.73350 0.00001 -0.00160 -0.00169 -0.00329 -0.73679 D10 -2.87526 -0.00001 -0.00121 -0.00148 -0.00269 -2.87795 D11 0.28263 -0.00001 -0.00103 -0.00207 -0.00309 0.27953 D12 2.42436 0.00001 -0.00142 -0.00227 -0.00369 2.42067 D13 -1.84139 -0.00002 -0.00215 -0.00220 -0.00435 -1.84574 D14 -2.87590 -0.00001 -0.00122 -0.00144 -0.00266 -2.87856 D15 -0.73416 0.00001 -0.00161 -0.00165 -0.00326 -0.73742 D16 1.28327 -0.00002 -0.00234 -0.00158 -0.00391 1.27936 D17 -2.91523 0.00003 0.00438 0.00323 0.00760 -2.90762 D18 1.33304 0.00002 0.00593 0.00208 0.00802 1.34106 D19 -0.77920 0.00003 0.00545 0.00161 0.00706 -0.77213 D20 -0.80377 0.00005 0.00561 0.00346 0.00907 -0.79470 D21 -2.83869 0.00004 0.00717 0.00231 0.00949 -2.82920 D22 1.33226 0.00004 0.00669 0.00184 0.00853 1.34079 D23 1.22232 0.00004 0.00521 0.00337 0.00858 1.23090 D24 -0.81260 0.00003 0.00677 0.00222 0.00900 -0.80360 D25 -2.92483 0.00004 0.00629 0.00176 0.00804 -2.91680 D26 -1.06759 -0.00003 -0.00802 -0.00193 -0.00996 -1.07755 D27 -3.10515 -0.00006 -0.00659 -0.00286 -0.00944 -3.11459 D28 1.04425 -0.00007 -0.00773 -0.00164 -0.00936 1.03488 D29 1.06621 -0.00002 -0.00689 -0.00315 -0.01004 1.05617 D30 -0.97135 -0.00005 -0.00545 -0.00408 -0.00953 -0.98088 D31 -3.10513 -0.00006 -0.00659 -0.00286 -0.00945 -3.11458 D32 3.10378 0.00002 -0.00832 -0.00223 -0.01055 3.09323 D33 1.06623 -0.00002 -0.00688 -0.00315 -0.01004 1.05619 D34 -1.06756 -0.00003 -0.00802 -0.00193 -0.00996 -1.07752 D35 -0.77860 0.00003 0.00546 0.00158 0.00703 -0.77157 D36 -2.92420 0.00004 0.00630 0.00171 0.00801 -2.91620 D37 1.33292 0.00004 0.00669 0.00180 0.00850 1.34141 D38 1.33367 0.00002 0.00594 0.00204 0.00799 1.34166 D39 -0.81193 0.00003 0.00678 0.00218 0.00896 -0.80297 D40 -2.83799 0.00004 0.00718 0.00227 0.00945 -2.82854 D41 -2.91462 0.00003 0.00438 0.00319 0.00757 -2.90705 D42 1.22296 0.00004 0.00522 0.00333 0.00855 1.23151 D43 -0.80310 0.00005 0.00562 0.00342 0.00904 -0.79406 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.019191 0.001800 NO RMS Displacement 0.004735 0.001200 NO Predicted change in Energy=-5.235953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207395 2.133228 0.078360 2 6 0 -0.871091 0.983581 -0.081054 3 1 0 -0.726243 3.087610 0.148816 4 1 0 -1.956953 0.955800 -0.152827 5 6 0 1.286527 2.215552 0.195587 6 1 0 1.547581 2.421320 1.255043 7 1 0 1.666340 3.079414 -0.384707 8 6 0 1.984979 0.928966 -0.272872 9 1 0 3.042291 0.932395 0.047373 10 1 0 1.995278 0.895551 -1.379463 11 6 0 1.267666 -0.312958 0.272857 12 1 0 1.301041 -0.304763 1.379466 13 1 0 1.793527 -1.230473 -0.046703 14 6 0 -0.195478 -0.351535 -0.196534 15 1 0 -0.754205 -1.111735 0.384150 16 1 0 -0.242514 -0.681542 -1.255692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337009 0.000000 3 H 1.088583 2.121500 0.000000 4 H 2.121495 1.088586 2.479971 0.000000 5 C 1.500774 2.499920 2.194064 3.496932 0.000000 6 H 2.132492 3.114840 2.614949 4.051125 1.110377 7 H 2.149554 3.305039 2.451360 4.206158 1.107816 8 C 2.525889 2.863026 3.491173 3.943851 1.537073 9 H 3.464595 3.915823 4.342475 5.003306 2.179717 10 H 2.916996 3.147966 3.814111 4.138647 2.173825 11 C 2.863121 2.525975 3.943973 3.491292 2.529761 12 H 3.148343 2.917380 4.139152 3.814639 2.784559 13 H 3.915842 3.464593 5.003330 4.342482 3.491539 14 C 2.499952 1.500775 3.496956 2.194044 2.989989 15 H 3.304889 2.149517 4.206027 2.451458 3.907810 16 H 3.115102 2.132491 4.051314 2.614670 3.582922 6 7 8 9 10 6 H 0.000000 7 H 1.770867 0.000000 8 C 2.180129 2.176802 0.000000 9 H 2.430951 2.586431 1.104752 0.000000 10 H 3.077179 2.422190 1.107144 1.770157 0.000000 11 C 2.918787 3.478437 1.534514 2.179689 2.172574 12 H 2.740036 3.833850 2.172575 2.517337 3.087784 13 H 3.884666 4.324992 2.179675 2.499252 2.517326 14 C 3.582466 3.908093 2.529804 3.491578 2.784593 15 H 4.305712 4.900603 3.478400 4.324959 3.833952 16 H 4.374470 4.306638 2.919143 3.884934 2.740484 11 12 13 14 15 11 C 0.000000 12 H 1.107143 0.000000 13 H 1.104754 1.770152 0.000000 14 C 1.537077 2.173829 2.179707 0.000000 15 H 2.176785 2.421961 2.586633 1.107823 0.000000 16 H 2.180128 3.077106 2.430729 1.110375 1.770868 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.667297 1.306839 0.043211 2 6 0 -0.666909 1.307011 -0.043319 3 1 0 1.237516 2.233271 0.083038 4 1 0 -1.236860 2.233599 -0.083446 5 6 0 1.490582 0.054081 0.114794 6 1 0 1.856809 -0.069734 1.155699 7 1 0 2.395466 0.157317 -0.515907 8 6 0 0.700943 -1.193753 -0.311787 9 1 0 1.249180 -2.107927 -0.021619 10 1 0 0.616629 -1.218761 -1.415433 11 6 0 -0.701238 -1.193668 0.311609 12 1 0 -0.616934 -1.219094 1.415245 13 1 0 -1.249706 -2.107605 0.021120 14 6 0 -1.490600 0.054498 -0.114527 15 1 0 -2.395120 0.158038 0.516659 16 1 0 -1.857427 -0.069150 -1.155240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7121179 4.5410901 2.5447606 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4438598954 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000161 -0.000003 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618459732883E-02 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 0.9997 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 -0.000105131 0.000010152 0.000016189 2 6 -0.000061552 0.000086124 -0.000016616 3 1 -0.000004677 -0.000046870 0.000036059 4 1 0.000038221 0.000027440 -0.000034920 5 6 0.000008518 -0.000050718 -0.000010039 6 1 0.000030298 0.000032753 0.000066650 7 1 -0.000007176 0.000005353 -0.000019155 8 6 0.000062586 -0.000016971 -0.000189421 9 1 -0.000030561 0.000006011 0.000039992 10 1 0.000007655 -0.000007037 0.000008837 11 6 0.000045659 -0.000046249 0.000188861 12 1 0.000009879 -0.000001887 -0.000008762 13 1 -0.000020809 0.000023057 -0.000038989 14 6 0.000047707 0.000017436 0.000010974 15 1 -0.000008092 0.000002677 0.000017544 16 1 -0.000012523 -0.000041272 -0.000067204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189421 RMS 0.000052901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076901 RMS 0.000026326 Search for a local minimum. Step number 15 out of a maximum of 99 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 11 12 13 14 15 DE= -5.35D-06 DEPred=-5.24D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 4.7311D+00 1.4461D-01 Trust test= 1.02D+00 RLast= 4.82D-02 DXMaxT set to 2.81D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00320 0.01874 0.02018 0.02039 0.02184 Eigenvalues --- 0.02916 0.04393 0.04765 0.05343 0.05367 Eigenvalues --- 0.06188 0.06624 0.06886 0.08382 0.08974 Eigenvalues --- 0.09020 0.10033 0.10166 0.10169 0.11995 Eigenvalues --- 0.12631 0.15589 0.15998 0.18868 0.18896 Eigenvalues --- 0.21980 0.28521 0.32956 0.33717 0.33841 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37576 0.40976 0.43636 0.44782 0.45562 Eigenvalues --- 0.52233 0.74990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.60019878D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31360 -0.16489 -0.19188 0.04316 Iteration 1 RMS(Cart)= 0.00054363 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52658 -0.00008 -0.00009 0.00001 -0.00008 2.52650 R2 2.05712 -0.00004 -0.00006 -0.00007 -0.00012 2.05700 R3 2.83605 0.00007 0.00016 -0.00001 0.00015 2.83620 R4 2.05713 -0.00004 -0.00006 -0.00007 -0.00012 2.05700 R5 2.83605 0.00007 0.00016 -0.00001 0.00015 2.83620 R6 2.09831 0.00008 0.00032 -0.00004 0.00028 2.09859 R7 2.09347 0.00001 -0.00007 0.00011 0.00004 2.09351 R8 2.90465 0.00005 0.00007 0.00005 0.00012 2.90476 R9 2.08768 -0.00002 -0.00016 0.00007 -0.00009 2.08759 R10 2.09220 -0.00001 0.00018 -0.00019 -0.00001 2.09219 R11 2.89981 0.00004 0.00005 0.00007 0.00012 2.89994 R12 2.09220 -0.00001 0.00017 -0.00019 -0.00001 2.09218 R13 2.08768 -0.00002 -0.00016 0.00007 -0.00009 2.08759 R14 2.90465 0.00005 0.00007 0.00005 0.00012 2.90477 R15 2.09348 0.00001 -0.00007 0.00011 0.00004 2.09352 R16 2.09830 0.00008 0.00032 -0.00004 0.00028 2.09859 A1 2.12349 -0.00002 -0.00004 -0.00005 -0.00009 2.12340 A2 2.15390 -0.00001 -0.00007 -0.00003 -0.00011 2.15379 A3 2.00568 0.00003 0.00012 0.00008 0.00020 2.00588 A4 2.12347 -0.00002 -0.00004 -0.00005 -0.00009 2.12338 A5 2.15395 -0.00001 -0.00007 -0.00003 -0.00011 2.15384 A6 2.00564 0.00003 0.00012 0.00008 0.00020 2.00585 A7 1.89518 0.00001 -0.00004 0.00016 0.00012 1.89530 A8 1.92106 -0.00003 -0.00004 -0.00026 -0.00030 1.92076 A9 1.96341 0.00003 0.00022 0.00008 0.00029 1.96370 A10 1.84906 0.00000 -0.00005 0.00001 -0.00004 1.84902 A11 1.91673 -0.00001 -0.00007 0.00004 -0.00003 1.91670 A12 1.91482 0.00000 -0.00003 -0.00003 -0.00006 1.91476 A13 1.92191 0.00000 -0.00037 -0.00002 -0.00039 1.92152 A14 1.91146 0.00002 0.00034 0.00003 0.00037 1.91183 A15 1.93546 -0.00004 -0.00007 -0.00011 -0.00019 1.93527 A16 1.85555 0.00000 0.00007 0.00024 0.00031 1.85587 A17 1.92495 0.00000 -0.00034 0.00002 -0.00032 1.92464 A18 1.91281 0.00002 0.00038 -0.00013 0.00025 1.91306 A19 1.91281 0.00002 0.00038 -0.00013 0.00025 1.91306 A20 1.92493 0.00000 -0.00034 0.00002 -0.00032 1.92462 A21 1.93551 -0.00004 -0.00008 -0.00011 -0.00019 1.93531 A22 1.85555 0.00000 0.00007 0.00024 0.00031 1.85586 A23 1.91146 0.00002 0.00034 0.00003 0.00037 1.91183 A24 1.92189 0.00000 -0.00037 -0.00002 -0.00039 1.92150 A25 1.96351 0.00003 0.00021 0.00007 0.00028 1.96379 A26 1.92100 -0.00003 -0.00004 -0.00025 -0.00029 1.92071 A27 1.89518 0.00001 -0.00004 0.00016 0.00012 1.89530 A28 1.91478 0.00000 -0.00003 -0.00003 -0.00006 1.91472 A29 1.91673 -0.00001 -0.00007 0.00004 -0.00003 1.91670 A30 1.84905 0.00000 -0.00005 0.00001 -0.00004 1.84902 D1 0.00647 0.00002 0.00069 0.00050 0.00119 0.00766 D2 3.13049 0.00003 0.00089 0.00056 0.00144 3.13193 D3 3.13051 0.00003 0.00089 0.00055 0.00144 3.13195 D4 -0.02866 0.00004 0.00109 0.00061 0.00170 -0.02696 D5 -1.84509 -0.00002 -0.00076 -0.00058 -0.00134 -1.84643 D6 2.42128 -0.00001 -0.00065 -0.00054 -0.00120 2.42008 D7 0.28012 -0.00001 -0.00074 -0.00037 -0.00111 0.27901 D8 1.28002 -0.00001 -0.00057 -0.00053 -0.00110 1.27892 D9 -0.73679 -0.00001 -0.00047 -0.00050 -0.00096 -0.73775 D10 -2.87795 0.00000 -0.00055 -0.00032 -0.00087 -2.87882 D11 0.27953 -0.00001 -0.00073 -0.00034 -0.00106 0.27847 D12 2.42067 -0.00001 -0.00064 -0.00051 -0.00115 2.41952 D13 -1.84574 -0.00002 -0.00075 -0.00054 -0.00129 -1.84703 D14 -2.87856 0.00000 -0.00054 -0.00029 -0.00083 -2.87938 D15 -0.73742 0.00000 -0.00045 -0.00046 -0.00091 -0.73834 D16 1.27936 -0.00001 -0.00056 -0.00049 -0.00105 1.27830 D17 -2.90762 0.00000 0.00091 0.00003 0.00094 -2.90668 D18 1.34106 -0.00002 0.00084 -0.00026 0.00058 1.34164 D19 -0.77213 -0.00003 0.00018 -0.00004 0.00014 -0.77199 D20 -0.79470 0.00002 0.00095 0.00031 0.00126 -0.79344 D21 -2.82920 0.00000 0.00088 0.00002 0.00090 -2.82830 D22 1.34079 -0.00001 0.00022 0.00024 0.00046 1.34125 D23 1.23090 0.00002 0.00083 0.00033 0.00117 1.23207 D24 -0.80360 0.00000 0.00076 0.00004 0.00080 -0.80280 D25 -2.91680 -0.00002 0.00011 0.00026 0.00037 -2.91643 D26 -1.07755 0.00001 -0.00071 0.00030 -0.00040 -1.07795 D27 -3.11459 -0.00001 -0.00082 0.00008 -0.00075 -3.11534 D28 1.03488 0.00002 -0.00008 0.00018 0.00010 1.03498 D29 1.05617 -0.00002 -0.00146 0.00021 -0.00125 1.05492 D30 -0.98088 -0.00004 -0.00157 -0.00002 -0.00159 -0.98247 D31 -3.11458 -0.00001 -0.00083 0.00008 -0.00075 -3.11533 D32 3.09323 0.00000 -0.00134 0.00043 -0.00090 3.09233 D33 1.05619 -0.00002 -0.00146 0.00021 -0.00125 1.05494 D34 -1.07752 0.00001 -0.00071 0.00030 -0.00040 -1.07792 D35 -0.77157 -0.00003 0.00017 -0.00007 0.00010 -0.77147 D36 -2.91620 -0.00002 0.00009 0.00022 0.00032 -2.91588 D37 1.34141 -0.00001 0.00021 0.00020 0.00041 1.34183 D38 1.34166 -0.00002 0.00083 -0.00030 0.00053 1.34219 D39 -0.80297 0.00000 0.00075 0.00000 0.00075 -0.80222 D40 -2.82854 0.00000 0.00087 -0.00002 0.00085 -2.82770 D41 -2.90705 0.00000 0.00090 0.00000 0.00090 -2.90615 D42 1.23151 0.00002 0.00082 0.00030 0.00112 1.23263 D43 -0.79406 0.00002 0.00093 0.00028 0.00121 -0.79285 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002533 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-3.182033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207590 2.133255 0.078790 2 6 0 -0.871214 0.983732 -0.081468 3 1 0 -0.726546 3.087435 0.150157 4 1 0 -1.956956 0.956143 -0.154123 5 6 0 1.286460 2.215463 0.195460 6 1 0 1.548077 2.421592 1.254864 7 1 0 1.665842 3.079262 -0.385248 8 6 0 1.985047 0.928890 -0.273039 9 1 0 3.042087 0.932497 0.047933 10 1 0 1.995781 0.895266 -1.379613 11 6 0 1.267758 -0.312979 0.273032 12 1 0 1.301512 -0.305044 1.379624 13 1 0 1.793333 -1.230353 -0.047236 14 6 0 -0.195433 -0.351431 -0.196424 15 1 0 -0.754325 -1.111249 0.384635 16 1 0 -0.242480 -0.682067 -1.255543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336968 0.000000 3 H 1.088517 2.121354 0.000000 4 H 2.121350 1.088520 2.479698 0.000000 5 C 1.500851 2.499881 2.194215 3.496833 0.000000 6 H 2.132757 3.115476 2.614887 4.051918 1.110527 7 H 2.149420 3.304569 2.451580 4.205439 1.107836 8 C 2.526249 2.863204 3.491583 3.943890 1.537135 9 H 3.464559 3.915775 4.342442 5.003180 2.179447 10 H 2.917944 3.148438 3.815346 4.138799 2.174146 11 C 2.863292 2.526328 3.944004 3.491692 2.529701 12 H 3.148787 2.918300 4.139267 3.815834 2.784857 13 H 3.915792 3.464557 5.003203 4.342448 3.491341 14 C 2.499911 1.500851 3.496855 2.194197 2.989736 15 H 3.304432 2.149387 4.205318 2.451671 3.907378 16 H 3.115718 2.132755 4.052093 2.614629 3.583119 6 7 8 9 10 6 H 0.000000 7 H 1.770978 0.000000 8 C 2.180273 2.176828 0.000000 9 H 2.430257 2.586560 1.104703 0.000000 10 H 3.077430 2.422284 1.107137 1.770319 0.000000 11 C 2.918981 3.478376 1.534580 2.179477 2.172811 12 H 2.740603 3.834193 2.172812 2.516845 3.088065 13 H 3.884883 4.324729 2.179465 2.499272 2.516837 14 C 3.582697 3.907640 2.529740 3.491377 2.784889 15 H 4.305731 4.900031 3.478342 4.324698 3.834287 16 H 4.375036 4.306588 2.919310 3.885131 2.741019 11 12 13 14 15 11 C 0.000000 12 H 1.107135 0.000000 13 H 1.104706 1.770315 0.000000 14 C 1.537139 2.174149 2.179438 0.000000 15 H 2.176812 2.422072 2.586747 1.107842 0.000000 16 H 2.180272 3.077363 2.430052 1.110525 1.770979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.667240 1.307003 0.043607 2 6 0 -0.666874 1.307166 -0.043707 3 1 0 1.237276 2.233432 0.084323 4 1 0 -1.236655 2.233742 -0.084701 5 6 0 1.490470 0.054084 0.114596 6 1 0 1.857341 -0.070033 1.155399 7 1 0 2.395029 0.157666 -0.516549 8 6 0 0.700895 -1.193868 -0.311985 9 1 0 1.249212 -2.107713 -0.021117 10 1 0 0.616563 -1.219360 -1.415611 11 6 0 -0.701175 -1.193785 0.311821 12 1 0 -0.616852 -1.219664 1.415437 13 1 0 -1.249711 -2.107407 0.020655 14 6 0 -1.490487 0.054478 -0.114349 15 1 0 -2.394708 0.158346 0.517244 16 1 0 -1.857913 -0.069481 -1.154974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110783 4.5414429 2.5446769 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4411787778 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000025 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618501008347E-02 A.U. after 8 cycles NFock= 7 Conv=0.58D-08 -V/T= 0.9997 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 -0.000000140 -0.000000705 0.000006267 2 6 0.000000067 0.000000642 -0.000006495 3 1 0.000004549 -0.000007188 0.000016140 4 1 0.000008573 -0.000000394 -0.000015097 5 6 -0.000014364 -0.000011364 0.000028294 6 1 0.000003388 0.000009101 -0.000010033 7 1 -0.000001615 0.000000205 -0.000011960 8 6 0.000001846 0.000009535 -0.000064528 9 1 0.000016856 0.000003361 0.000009492 10 1 -0.000008567 -0.000000323 0.000038784 11 6 -0.000007495 -0.000006791 0.000063998 12 1 -0.000004050 0.000008657 -0.000038718 13 1 0.000005216 -0.000016633 -0.000008563 14 6 0.000002236 0.000017561 -0.000027601 15 1 -0.000000935 0.000000537 0.000010519 16 1 -0.000005565 -0.000006200 0.000009502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064528 RMS 0.000018216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038837 RMS 0.000008280 Search for a local minimum. Step number 16 out of a maximum of 99 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 11 12 13 14 15 16 DE= -4.13D-07 DEPred=-3.18D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.62D-03 DXMaxT set to 2.81D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00316 0.01385 0.02018 0.02029 0.02184 Eigenvalues --- 0.02962 0.04395 0.04834 0.05147 0.05365 Eigenvalues --- 0.06188 0.06590 0.06885 0.08379 0.08972 Eigenvalues --- 0.09026 0.10036 0.10168 0.10194 0.11905 Eigenvalues --- 0.12630 0.15685 0.15998 0.18814 0.18872 Eigenvalues --- 0.21980 0.29051 0.33425 0.33717 0.34594 Eigenvalues --- 0.36710 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38975 0.40974 0.44618 0.45293 0.45563 Eigenvalues --- 0.53140 0.74930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.66775756D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.82358 -1.04260 0.11471 0.13571 -0.03141 Iteration 1 RMS(Cart)= 0.00028158 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52650 -0.00001 0.00000 0.00000 0.00000 2.52650 R2 2.05700 -0.00001 -0.00006 0.00002 -0.00004 2.05696 R3 2.83620 -0.00001 0.00001 -0.00003 -0.00002 2.83618 R4 2.05700 -0.00001 -0.00006 0.00002 -0.00004 2.05696 R5 2.83620 -0.00001 0.00001 -0.00003 -0.00002 2.83618 R6 2.09859 -0.00001 0.00000 -0.00003 -0.00002 2.09857 R7 2.09351 0.00001 0.00008 -0.00002 0.00006 2.09357 R8 2.90476 0.00000 0.00005 -0.00001 0.00004 2.90480 R9 2.08759 0.00002 0.00003 0.00001 0.00004 2.08763 R10 2.09219 -0.00004 -0.00013 -0.00002 -0.00015 2.09203 R11 2.89994 0.00002 0.00007 0.00004 0.00012 2.90005 R12 2.09218 -0.00004 -0.00013 -0.00002 -0.00015 2.09203 R13 2.08759 0.00002 0.00003 0.00001 0.00004 2.08763 R14 2.90477 0.00000 0.00005 -0.00001 0.00004 2.90481 R15 2.09352 0.00001 0.00008 -0.00002 0.00006 2.09358 R16 2.09859 -0.00001 0.00000 -0.00003 -0.00002 2.09857 A1 2.12340 0.00000 -0.00005 0.00004 0.00000 2.12339 A2 2.15379 0.00000 -0.00003 0.00004 0.00001 2.15380 A3 2.00588 0.00000 0.00008 -0.00008 0.00000 2.00588 A4 2.12338 0.00000 -0.00004 0.00004 0.00000 2.12338 A5 2.15384 0.00000 -0.00003 0.00004 0.00000 2.15384 A6 2.00585 0.00000 0.00008 -0.00008 0.00000 2.00585 A7 1.89530 0.00000 0.00013 0.00002 0.00015 1.89545 A8 1.92076 -0.00001 -0.00021 0.00005 -0.00017 1.92059 A9 1.96370 0.00000 0.00008 -0.00004 0.00004 1.96375 A10 1.84902 0.00000 0.00001 -0.00001 0.00000 1.84902 A11 1.91670 0.00000 0.00002 0.00004 0.00007 1.91677 A12 1.91476 0.00000 -0.00003 -0.00006 -0.00009 1.91467 A13 1.92152 0.00000 -0.00006 -0.00003 -0.00009 1.92143 A14 1.91183 0.00000 0.00005 -0.00002 0.00003 1.91186 A15 1.93527 -0.00001 -0.00010 0.00002 -0.00007 1.93520 A16 1.85587 0.00000 0.00022 -0.00003 0.00020 1.85606 A17 1.92464 0.00001 -0.00003 0.00002 -0.00001 1.92462 A18 1.91306 0.00000 -0.00007 0.00004 -0.00004 1.91302 A19 1.91306 0.00000 -0.00007 0.00004 -0.00004 1.91302 A20 1.92462 0.00001 -0.00003 0.00002 -0.00001 1.92461 A21 1.93531 -0.00001 -0.00010 0.00002 -0.00008 1.93523 A22 1.85586 0.00000 0.00022 -0.00003 0.00020 1.85606 A23 1.91183 0.00000 0.00005 -0.00002 0.00003 1.91186 A24 1.92150 0.00000 -0.00006 -0.00003 -0.00009 1.92141 A25 1.96379 0.00000 0.00008 -0.00005 0.00003 1.96383 A26 1.92071 -0.00001 -0.00021 0.00005 -0.00016 1.92054 A27 1.89530 0.00000 0.00013 0.00002 0.00015 1.89544 A28 1.91472 0.00000 -0.00003 -0.00006 -0.00009 1.91464 A29 1.91670 0.00000 0.00002 0.00004 0.00007 1.91677 A30 1.84902 0.00000 0.00001 -0.00001 0.00000 1.84902 D1 0.00766 0.00001 0.00048 0.00011 0.00060 0.00826 D2 3.13193 0.00001 0.00055 0.00019 0.00075 3.13268 D3 3.13195 0.00001 0.00055 0.00019 0.00075 3.13270 D4 -0.02696 0.00001 0.00062 0.00027 0.00090 -0.02607 D5 -1.84643 -0.00001 -0.00057 -0.00025 -0.00082 -1.84725 D6 2.42008 -0.00001 -0.00053 -0.00028 -0.00081 2.41927 D7 0.27901 0.00000 -0.00039 -0.00021 -0.00060 0.27841 D8 1.27892 -0.00001 -0.00050 -0.00018 -0.00068 1.27824 D9 -0.73775 -0.00001 -0.00047 -0.00020 -0.00067 -0.73842 D10 -2.87882 0.00000 -0.00033 -0.00013 -0.00046 -2.87928 D11 0.27847 0.00000 -0.00036 -0.00018 -0.00054 0.27792 D12 2.41952 -0.00001 -0.00050 -0.00025 -0.00075 2.41876 D13 -1.84703 -0.00001 -0.00054 -0.00022 -0.00076 -1.84779 D14 -2.87938 0.00000 -0.00030 -0.00010 -0.00040 -2.87979 D15 -0.73834 -0.00001 -0.00044 -0.00017 -0.00061 -0.73895 D16 1.27830 -0.00001 -0.00047 -0.00014 -0.00061 1.27769 D17 -2.90668 0.00000 0.00015 0.00006 0.00020 -2.90648 D18 1.34164 -0.00001 -0.00012 0.00012 0.00000 1.34164 D19 -0.77199 0.00000 0.00000 0.00007 0.00008 -0.77192 D20 -0.79344 0.00000 0.00038 0.00009 0.00047 -0.79297 D21 -2.82830 0.00000 0.00011 0.00015 0.00026 -2.82804 D22 1.34125 0.00000 0.00024 0.00010 0.00034 1.34159 D23 1.23207 0.00000 0.00039 0.00007 0.00045 1.23252 D24 -0.80280 0.00000 0.00012 0.00013 0.00025 -0.80255 D25 -2.91643 0.00000 0.00025 0.00008 0.00033 -2.91610 D26 -1.07795 0.00000 0.00017 0.00002 0.00019 -1.07776 D27 -3.11534 0.00000 -0.00004 0.00002 -0.00002 -3.11536 D28 1.03498 0.00000 0.00012 0.00003 0.00015 1.03513 D29 1.05492 0.00000 0.00001 0.00000 0.00002 1.05494 D30 -0.98247 0.00000 -0.00020 0.00000 -0.00019 -0.98266 D31 -3.11533 0.00000 -0.00004 0.00002 -0.00002 -3.11535 D32 3.09233 0.00001 0.00022 0.00000 0.00022 3.09255 D33 1.05494 0.00000 0.00001 0.00000 0.00002 1.05496 D34 -1.07792 0.00000 0.00017 0.00002 0.00019 -1.07774 D35 -0.77147 0.00000 -0.00002 0.00005 0.00002 -0.77145 D36 -2.91588 0.00000 0.00022 0.00005 0.00027 -2.91561 D37 1.34183 0.00000 0.00021 0.00007 0.00028 1.34211 D38 1.34219 -0.00001 -0.00015 0.00009 -0.00006 1.34213 D39 -0.80222 0.00000 0.00009 0.00010 0.00019 -0.80203 D40 -2.82770 0.00000 0.00008 0.00012 0.00020 -2.82750 D41 -2.90615 0.00000 0.00012 0.00003 0.00015 -2.90600 D42 1.23263 0.00000 0.00036 0.00004 0.00039 1.23302 D43 -0.79285 0.00000 0.00035 0.00006 0.00041 -0.79244 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001540 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-3.599056D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5009 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,14) 1.5009 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1105 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1078 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5371 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1047 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1071 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5346 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1071 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5371 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1078 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6617 -DE/DX = 0.0 ! ! A2 A(2,1,5) 123.4033 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.9283 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.6609 -DE/DX = 0.0 ! ! A5 A(1,2,14) 123.4058 -DE/DX = 0.0 ! ! A6 A(4,2,14) 114.9265 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.5925 -DE/DX = 0.0 ! ! A8 A(1,5,7) 110.0513 -DE/DX = 0.0 ! ! A9 A(1,5,8) 112.5119 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.9412 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.819 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.7075 -DE/DX = 0.0 ! ! A13 A(5,8,9) 110.0949 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.5396 -DE/DX = 0.0 ! ! A15 A(5,8,11) 110.8828 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.3334 -DE/DX = 0.0 ! ! A17 A(9,8,11) 110.2735 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.6101 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.6102 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.2724 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8852 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3329 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.5397 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.0937 -DE/DX = 0.0 ! ! A25 A(2,14,11) 112.517 -DE/DX = 0.0 ! ! A26 A(2,14,15) 110.0483 -DE/DX = 0.0 ! ! A27 A(2,14,16) 108.5925 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.7057 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.8188 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9409 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.439 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) 179.4465 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 179.4477 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) -1.5448 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -105.7928 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 138.6604 -DE/DX = 0.0 ! ! D7 D(2,1,5,8) 15.9863 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 73.2768 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -42.2701 -DE/DX = 0.0 ! ! D10 D(3,1,5,8) -164.9441 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) 15.955 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 138.628 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -105.8271 -DE/DX = 0.0 ! ! D14 D(4,2,14,11) -164.9765 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -42.3035 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 73.2414 -DE/DX = 0.0 ! ! D17 D(1,5,8,9) -166.5406 -DE/DX = 0.0 ! ! D18 D(1,5,8,10) 76.8701 -DE/DX = 0.0 ! ! D19 D(1,5,8,11) -44.2319 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) -45.4606 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) -162.0499 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) 76.848 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) 70.5922 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -45.9971 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) -167.0991 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -61.7621 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) -178.4958 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) 59.3001 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 60.4426 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -56.2912 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -178.4952 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 177.1775 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 60.4437 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -61.7603 -DE/DX = 0.0 ! ! D35 D(8,11,14,2) -44.202 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -167.0675 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 76.8811 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 76.9018 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -45.9637 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -162.0151 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -166.5101 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 70.6244 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -45.427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207590 2.133255 0.078790 2 6 0 -0.871214 0.983732 -0.081468 3 1 0 -0.726546 3.087435 0.150157 4 1 0 -1.956956 0.956143 -0.154123 5 6 0 1.286460 2.215463 0.195460 6 1 0 1.548077 2.421592 1.254864 7 1 0 1.665842 3.079262 -0.385248 8 6 0 1.985047 0.928890 -0.273039 9 1 0 3.042087 0.932497 0.047933 10 1 0 1.995781 0.895266 -1.379613 11 6 0 1.267758 -0.312979 0.273032 12 1 0 1.301512 -0.305044 1.379624 13 1 0 1.793333 -1.230353 -0.047236 14 6 0 -0.195433 -0.351431 -0.196424 15 1 0 -0.754325 -1.111249 0.384635 16 1 0 -0.242480 -0.682067 -1.255543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336968 0.000000 3 H 1.088517 2.121354 0.000000 4 H 2.121350 1.088520 2.479698 0.000000 5 C 1.500851 2.499881 2.194215 3.496833 0.000000 6 H 2.132757 3.115476 2.614887 4.051918 1.110527 7 H 2.149420 3.304569 2.451580 4.205439 1.107836 8 C 2.526249 2.863204 3.491583 3.943890 1.537135 9 H 3.464559 3.915775 4.342442 5.003180 2.179447 10 H 2.917944 3.148438 3.815346 4.138799 2.174146 11 C 2.863292 2.526328 3.944004 3.491692 2.529701 12 H 3.148787 2.918300 4.139267 3.815834 2.784857 13 H 3.915792 3.464557 5.003203 4.342448 3.491341 14 C 2.499911 1.500851 3.496855 2.194197 2.989736 15 H 3.304432 2.149387 4.205318 2.451671 3.907378 16 H 3.115718 2.132755 4.052093 2.614629 3.583119 6 7 8 9 10 6 H 0.000000 7 H 1.770978 0.000000 8 C 2.180273 2.176828 0.000000 9 H 2.430257 2.586560 1.104703 0.000000 10 H 3.077430 2.422284 1.107137 1.770319 0.000000 11 C 2.918981 3.478376 1.534580 2.179477 2.172811 12 H 2.740603 3.834193 2.172812 2.516845 3.088065 13 H 3.884883 4.324729 2.179465 2.499272 2.516837 14 C 3.582697 3.907640 2.529740 3.491377 2.784889 15 H 4.305731 4.900031 3.478342 4.324698 3.834287 16 H 4.375036 4.306588 2.919310 3.885131 2.741019 11 12 13 14 15 11 C 0.000000 12 H 1.107135 0.000000 13 H 1.104706 1.770315 0.000000 14 C 1.537139 2.174149 2.179438 0.000000 15 H 2.176812 2.422072 2.586747 1.107842 0.000000 16 H 2.180272 3.077363 2.430052 1.110525 1.770979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.667240 1.307003 0.043607 2 6 0 -0.666874 1.307166 -0.043707 3 1 0 1.237276 2.233432 0.084323 4 1 0 -1.236655 2.233742 -0.084701 5 6 0 1.490470 0.054084 0.114596 6 1 0 1.857341 -0.070033 1.155399 7 1 0 2.395029 0.157666 -0.516549 8 6 0 0.700895 -1.193868 -0.311985 9 1 0 1.249212 -2.107713 -0.021117 10 1 0 0.616563 -1.219360 -1.415611 11 6 0 -0.701175 -1.193785 0.311821 12 1 0 -0.616852 -1.219664 1.415437 13 1 0 -1.249711 -2.107407 0.020655 14 6 0 -1.490487 0.054478 -0.114349 15 1 0 -2.394708 0.158346 0.517244 16 1 0 -1.857913 -0.069481 -1.154974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110783 4.5414429 2.5446769 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94992 -0.94373 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55263 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47268 -0.41842 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15378 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22410 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24169 Alpha virt. eigenvalues -- 0.24412 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94992 -0.94373 -0.78955 -0.76555 1 1 C 1S 0.33876 -0.20509 0.45366 -0.18040 0.25648 2 1PX -0.06331 -0.16360 -0.13822 0.22761 0.18871 3 1PY -0.09561 0.08125 0.05784 -0.17473 0.01225 4 1PZ -0.00412 -0.00987 -0.00663 0.01885 0.04214 5 2 C 1S 0.33876 0.20502 0.45370 -0.18044 -0.25644 6 1PX 0.06329 -0.16366 0.13820 -0.22763 0.18877 7 1PY -0.09562 -0.08121 0.05779 -0.17467 -0.01225 8 1PZ 0.00414 -0.00985 0.00662 -0.01877 0.04214 9 3 H 1S 0.10638 -0.10336 0.19804 -0.09726 0.18344 10 4 H 1S 0.10637 0.10334 0.19806 -0.09728 -0.18342 11 5 C 1S 0.35177 -0.47038 0.01434 0.37330 0.06234 12 1PX -0.09827 -0.01246 -0.01791 0.14531 0.01424 13 1PY -0.01019 -0.00211 0.18625 0.02900 0.26158 14 1PZ -0.01706 0.01384 0.01429 0.02725 0.08785 15 6 H 1S 0.13936 -0.20668 -0.00150 0.20593 0.06218 16 7 H 1S 0.12826 -0.22265 0.00403 0.22806 0.01978 17 8 C 1S 0.37252 -0.22642 -0.36347 -0.20709 -0.36620 18 1PX -0.04600 -0.15032 0.06395 0.15562 -0.16485 19 1PY 0.07606 -0.07419 0.06413 0.15983 0.05116 20 1PZ 0.04221 -0.00839 -0.02667 0.00502 0.11786 21 9 H 1S 0.13760 -0.11150 -0.18053 -0.12503 -0.22128 22 10 H 1S 0.15401 -0.08945 -0.15303 -0.10279 -0.22756 23 11 C 1S 0.37252 0.22648 -0.36345 -0.20705 0.36621 24 1PX 0.04602 -0.15030 -0.06395 -0.15558 -0.16485 25 1PY 0.07605 0.07422 0.06414 0.15987 -0.05116 26 1PZ -0.04218 -0.00837 0.02666 -0.00492 0.11786 27 12 H 1S 0.15401 0.08948 -0.15304 -0.10275 0.22757 28 13 H 1S 0.13760 0.11153 -0.18052 -0.12501 0.22128 29 14 C 1S 0.35175 0.47040 0.01442 0.37326 -0.06239 30 1PX 0.09827 -0.01247 0.01796 -0.14531 0.01420 31 1PY -0.01021 0.00208 0.18625 0.02902 -0.26160 32 1PZ 0.01703 0.01383 -0.01428 -0.02717 0.08784 33 15 H 1S 0.12826 0.22266 0.00408 0.22804 -0.01981 34 16 H 1S 0.13934 0.20671 -0.00146 0.20591 -0.06220 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55263 -0.52876 -0.50813 1 1 C 1S -0.25453 0.01573 0.14198 0.00073 -0.00383 2 1PX -0.17419 0.18385 0.06969 0.06662 -0.46465 3 1PY -0.09996 0.36174 0.11031 -0.01693 0.04205 4 1PZ 0.06549 0.01082 0.15651 0.08710 -0.01298 5 2 C 1S 0.25454 0.01576 -0.14198 0.00055 -0.00384 6 1PX -0.17408 -0.18377 0.06975 -0.06655 0.46466 7 1PY 0.10002 0.36179 -0.11022 -0.01706 0.04193 8 1PZ 0.06546 -0.01092 0.15664 -0.08690 0.01295 9 3 H 1S -0.23660 0.27342 0.17099 0.01774 -0.16174 10 4 H 1S 0.23657 0.27344 -0.17099 0.01754 -0.16174 11 5 C 1S 0.16407 0.00411 -0.11730 0.00850 0.02496 12 1PX 0.11765 0.31396 -0.20630 -0.04374 0.11086 13 1PY -0.16414 -0.00025 -0.06481 0.06023 -0.30169 14 1PZ 0.19100 0.01216 0.25285 0.44381 0.10579 15 6 H 1S 0.22968 0.08160 0.06677 0.28356 0.13587 16 7 H 1S 0.05869 0.16984 -0.28151 -0.20094 0.01263 17 8 C 1S -0.13326 0.01381 0.12670 -0.00850 -0.04561 18 1PX 0.06063 0.12896 0.14900 -0.20577 0.30967 19 1PY 0.05468 -0.26606 -0.16444 -0.14221 -0.02828 20 1PZ 0.29151 -0.03629 0.23894 0.26223 0.05530 21 9 H 1S -0.02322 0.19009 0.25642 0.05776 0.11951 22 10 H 1S -0.25367 0.03055 -0.11168 -0.17191 -0.07819 23 11 C 1S 0.13326 0.01383 -0.12669 -0.00864 -0.04564 24 1PX 0.06069 -0.12900 0.14892 0.20583 -0.30968 25 1PY -0.05478 -0.26605 0.16442 -0.14202 -0.02815 26 1PZ 0.29144 0.03628 0.23923 -0.26213 -0.05532 27 12 H 1S 0.25365 0.03061 0.11184 -0.17187 -0.07821 28 13 H 1S 0.02319 0.19008 -0.25648 0.05753 0.11948 29 14 C 1S -0.16409 0.00408 0.11728 0.00862 0.02497 30 1PX 0.11779 -0.31391 -0.20630 0.04338 -0.11100 31 1PY 0.16408 -0.00014 0.06482 0.06027 -0.30168 32 1PZ 0.19088 -0.01216 0.25337 -0.44357 -0.10578 33 15 H 1S -0.05872 0.16974 0.28175 -0.20068 0.01261 34 16 H 1S -0.22965 0.08166 -0.06701 0.28349 0.13591 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47268 -0.41842 -0.41193 1 1 C 1S -0.07101 -0.03460 -0.04230 0.00511 -0.02503 2 1PX 0.04381 -0.03522 -0.00544 0.11892 -0.23142 3 1PY 0.33657 -0.07481 0.28108 -0.00760 0.03079 4 1PZ 0.00803 0.26873 0.01481 0.06564 0.00307 5 2 C 1S -0.07107 0.03447 0.04230 0.00512 -0.02504 6 1PX -0.04367 -0.03520 -0.00549 -0.11892 0.23144 7 1PY 0.33650 0.07544 -0.28106 -0.00747 0.03071 8 1PZ -0.00857 0.26871 0.01487 -0.06568 -0.00316 9 3 H 1S 0.19573 -0.07725 0.16528 0.05381 -0.10140 10 4 H 1S 0.19564 0.07754 -0.16528 0.05390 -0.10141 11 5 C 1S 0.01579 0.01684 -0.09643 -0.01730 -0.03031 12 1PX -0.04422 0.01316 0.45970 -0.16697 0.29090 13 1PY -0.32314 0.09587 0.00685 -0.00876 0.07668 14 1PZ 0.03154 0.35486 0.04995 0.24037 0.11533 15 6 H 1S 0.04727 0.25402 0.09982 0.13982 0.15146 16 7 H 1S -0.05376 -0.12995 0.21871 -0.23924 0.13702 17 8 C 1S 0.06610 0.01075 -0.04021 -0.03222 -0.00507 18 1PX -0.09556 -0.15578 -0.00906 0.27729 -0.36167 19 1PY 0.39102 -0.03004 -0.28887 0.04184 -0.00599 20 1PZ 0.08612 -0.31716 -0.03569 -0.38932 -0.24574 21 9 H 1S -0.23240 -0.09925 0.15528 -0.01580 -0.20826 22 10 H 1S -0.02953 0.24702 0.01149 0.29019 0.23128 23 11 C 1S 0.06609 -0.01065 0.04023 -0.03222 -0.00508 24 1PX 0.09586 -0.15559 -0.00892 -0.27728 0.36169 25 1PY 0.39098 0.03066 0.28892 0.04211 -0.00613 26 1PZ -0.08558 -0.31719 -0.03574 0.38936 0.24576 27 12 H 1S -0.02922 -0.24700 -0.01159 0.29021 0.23130 28 13 H 1S -0.23253 0.09893 -0.15529 -0.01603 -0.20829 29 14 C 1S 0.01581 -0.01683 0.09645 -0.01728 -0.03030 30 1PX 0.04404 0.01317 0.45972 0.16697 -0.29088 31 1PY -0.32303 -0.09632 -0.00702 -0.00904 0.07676 32 1PZ -0.03204 0.35485 0.04985 -0.24037 -0.11534 33 15 H 1S -0.05391 0.13001 -0.21864 -0.23929 0.13691 34 16 H 1S 0.04761 -0.25394 -0.09990 0.13975 0.15157 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34559 0.05574 0.15171 0.15378 1 1 C 1S 0.00563 -0.00022 0.00093 -0.09782 0.01328 2 1PX 0.02659 -0.03964 0.04887 -0.10117 0.11273 3 1PY -0.33273 -0.00698 -0.00060 0.27052 -0.02614 4 1PZ -0.03132 0.62644 -0.68992 -0.03765 -0.00049 5 2 C 1S -0.00562 0.00023 0.00093 -0.09784 -0.01322 6 1PX 0.02672 -0.03963 -0.04888 0.10134 0.11266 7 1PY 0.33269 0.00716 -0.00039 0.27053 0.02587 8 1PZ -0.03141 0.62644 0.68992 0.03755 -0.00049 9 3 H 1S -0.24171 -0.00361 0.00213 -0.15887 -0.07867 10 4 H 1S 0.24168 0.00360 0.00212 -0.15880 0.07885 11 5 C 1S 0.00213 0.00031 0.00796 -0.01871 -0.11411 12 1PX -0.00706 0.01556 -0.00956 0.01700 0.23296 13 1PY 0.38140 0.00557 -0.01551 0.47175 0.17638 14 1PZ -0.03496 -0.21401 0.01014 0.06414 0.06437 15 6 H 1S -0.06545 -0.18925 0.11220 0.00756 -0.03368 16 7 H 1S 0.04358 0.13303 -0.08186 -0.01087 -0.13890 17 8 C 1S -0.01654 0.00375 -0.02063 0.11107 -0.05670 18 1PX -0.00512 0.04040 -0.01809 0.13150 0.54875 19 1PY -0.33752 0.03817 -0.03044 0.30824 0.19232 20 1PZ 0.04213 0.04009 -0.01121 0.08385 -0.09598 21 9 H 1S 0.24247 -0.00122 -0.00176 0.14607 -0.08010 22 10 H 1S -0.03883 -0.04044 0.00443 0.00864 -0.00171 23 11 C 1S 0.01656 -0.00371 -0.02060 0.11119 0.05652 24 1PX -0.00486 0.04037 0.01803 -0.13073 0.54890 25 1PY 0.33749 -0.03810 -0.03039 0.30811 -0.19287 26 1PZ 0.04197 0.04010 0.01118 -0.08392 -0.09592 27 12 H 1S 0.03862 0.04047 0.00444 0.00868 0.00170 28 13 H 1S -0.24245 0.00117 -0.00178 0.14616 0.07992 29 14 C 1S -0.00212 -0.00032 0.00795 -0.01860 0.11420 30 1PX -0.00726 0.01552 0.00954 -0.01663 0.23307 31 1PY -0.38136 -0.00561 -0.01550 0.47157 -0.17700 32 1PZ -0.03482 -0.21402 -0.01016 -0.06407 0.06440 33 15 H 1S -0.04346 -0.13310 -0.08191 -0.01070 0.13891 34 16 H 1S 0.06534 0.18924 0.11218 0.00758 0.03377 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17364 0.18256 0.20904 0.21340 1 1 C 1S -0.17030 0.16450 0.10558 -0.05480 -0.03621 2 1PX -0.17951 0.12862 0.29041 0.17671 -0.01815 3 1PY 0.22473 -0.28738 -0.15666 0.03100 0.01950 4 1PZ -0.02124 -0.02388 0.00918 0.03847 -0.08697 5 2 C 1S 0.17036 0.16441 -0.10562 0.05485 -0.03643 6 1PX -0.17963 -0.12855 0.29048 0.17666 0.01772 7 1PY -0.22480 -0.28720 0.15665 -0.03094 0.01968 8 1PZ -0.02113 0.02395 0.00917 0.03861 0.08690 9 3 H 1S 0.05048 0.05802 -0.13511 -0.07817 0.02245 10 4 H 1S -0.05046 0.05807 0.13509 0.07804 0.02228 11 5 C 1S -0.01156 -0.25471 -0.14198 -0.01939 0.01429 12 1PX -0.04326 0.40692 0.26174 0.17441 -0.15977 13 1PY 0.43488 -0.04397 -0.12536 0.04989 -0.01438 14 1PZ 0.08171 0.14305 0.14959 -0.26701 0.38581 15 6 H 1S -0.00867 -0.10272 -0.16319 0.22824 -0.33469 16 7 H 1S 0.07348 -0.06473 0.00774 -0.28974 0.34340 17 8 C 1S 0.20442 0.12851 0.19085 0.10876 -0.02847 18 1PX -0.07806 0.12119 -0.18686 -0.21422 0.07808 19 1PY 0.25413 0.23922 0.08555 0.21046 -0.07349 20 1PZ 0.23639 0.11067 0.29501 -0.10257 0.15204 21 9 H 1S 0.03367 0.01093 -0.09416 0.23149 -0.12320 22 10 H 1S 0.11203 0.04000 0.18324 -0.22314 0.18760 23 11 C 1S -0.20434 0.12863 -0.19087 -0.10873 -0.02831 24 1PX -0.07818 -0.12092 -0.18688 -0.21448 -0.07776 25 1PY -0.25403 0.23936 -0.08558 -0.21057 -0.07319 26 1PZ 0.23626 -0.11070 0.29498 -0.10301 -0.15192 27 12 H 1S -0.11204 0.03999 -0.18321 0.22352 0.18728 28 13 H 1S -0.03365 0.01099 0.09419 -0.23188 -0.12291 29 14 C 1S 0.01144 -0.25467 0.14202 0.01943 0.01433 30 1PX -0.04357 -0.40689 0.26189 0.17441 0.15940 31 1PY -0.43484 -0.04365 0.12535 -0.04995 -0.01434 32 1PZ 0.08163 -0.14285 0.14948 -0.26762 -0.38548 33 15 H 1S -0.07352 -0.06467 -0.00774 0.29015 0.34297 34 16 H 1S 0.00860 -0.10267 0.16320 -0.22874 -0.33436 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22410 0.22837 0.23395 0.23762 1 1 C 1S -0.14904 0.04785 0.43903 -0.23754 0.07819 2 1PX -0.10283 0.01315 -0.26841 -0.19601 -0.32216 3 1PY -0.15990 -0.02606 0.01168 -0.16081 -0.32285 4 1PZ -0.02428 -0.02542 -0.01006 0.01119 -0.01644 5 2 C 1S -0.14901 -0.04776 -0.43900 -0.23760 -0.07843 6 1PX 0.10294 0.01310 -0.26843 0.19610 -0.32187 7 1PY -0.15993 0.02617 -0.01161 -0.16117 0.32277 8 1PZ 0.02433 -0.02547 -0.01006 -0.01113 -0.01655 9 3 H 1S 0.28714 -0.02377 -0.21012 0.36643 0.32568 10 4 H 1S 0.28721 0.02358 0.21009 0.36675 -0.32532 11 5 C 1S -0.12630 -0.04610 -0.28325 -0.06869 0.03453 12 1PX -0.11451 -0.02579 -0.01728 -0.02586 0.19948 13 1PY -0.02082 -0.04411 -0.01984 0.15804 -0.03648 14 1PZ 0.08084 0.31897 -0.08117 -0.14744 -0.01539 15 6 H 1S 0.03802 -0.25073 0.25788 0.18238 -0.06335 16 7 H 1S 0.21497 0.23385 0.16095 -0.03311 -0.16153 17 8 C 1S -0.12848 0.01882 0.05146 0.03190 -0.14538 18 1PX -0.14946 -0.07328 0.01646 0.13666 -0.03998 19 1PY 0.21219 0.23718 0.08439 -0.07584 0.14682 20 1PZ -0.18901 -0.25258 0.02704 0.23841 0.06365 21 9 H 1S 0.37436 0.27083 0.00171 -0.19434 0.19186 22 10 H 1S -0.12454 -0.26848 -0.01023 0.19570 0.14810 23 11 C 1S -0.12855 -0.01868 -0.05147 0.03176 0.14545 24 1PX 0.14932 -0.07353 0.01652 -0.13665 -0.04009 25 1PY 0.21176 -0.23732 -0.08434 -0.07554 -0.14688 26 1PZ 0.18874 -0.25290 0.02715 -0.23840 0.06354 27 12 H 1S -0.12413 0.26865 0.01011 0.19575 -0.14808 28 13 H 1S 0.37397 -0.27125 -0.00159 -0.19409 -0.19198 29 14 C 1S -0.12629 0.04622 0.28331 -0.06866 -0.03449 30 1PX 0.11454 -0.02577 -0.01738 0.02582 0.19941 31 1PY -0.02083 0.04417 0.01981 0.15798 0.03656 32 1PZ -0.08071 0.31914 -0.08112 0.14735 -0.01528 33 15 H 1S 0.21490 -0.23412 -0.16104 -0.03320 0.16133 34 16 H 1S 0.03820 0.25076 -0.25791 0.18223 0.06349 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24169 0.24412 0.24682 1 1 C 1S -0.14781 0.06197 0.04999 0.23641 2 1PX -0.14470 0.09712 0.04292 -0.23021 3 1PY -0.02931 0.23147 0.03681 0.20103 4 1PZ -0.02337 0.01028 0.02334 -0.01839 5 2 C 1S -0.14769 -0.06193 0.04988 -0.23641 6 1PX 0.14495 0.09702 -0.04300 -0.23026 7 1PY -0.02950 -0.23149 0.03667 -0.20097 8 1PZ 0.02339 0.01034 -0.02334 -0.01830 9 3 H 1S 0.18933 -0.24431 -0.07393 -0.18785 10 4 H 1S 0.18947 0.24426 -0.07380 0.18786 11 5 C 1S 0.37870 0.10734 0.07071 0.30949 12 1PX 0.18801 -0.06610 0.03364 0.17658 13 1PY 0.04371 -0.05301 -0.08504 0.02554 14 1PZ 0.09205 -0.01162 -0.09160 0.05249 15 6 H 1S -0.34363 -0.04473 -0.00581 -0.25726 16 7 H 1S -0.30975 -0.03027 -0.10621 -0.25787 17 8 C 1S -0.00597 -0.38454 -0.36176 0.11610 18 1PX -0.05933 -0.00730 -0.12281 -0.05378 19 1PY -0.01830 0.10909 0.09249 -0.10924 20 1PZ -0.08660 0.07651 0.25004 -0.03895 21 9 H 1S 0.04462 0.29753 0.25527 -0.10306 22 10 H 1S -0.05764 0.31175 0.41626 -0.10816 23 11 C 1S -0.00580 0.38474 -0.36156 -0.11599 24 1PX 0.05935 -0.00743 0.12281 -0.05376 25 1PY -0.01836 -0.10917 0.09250 0.10924 26 1PZ 0.08660 0.07656 -0.24996 -0.03880 27 12 H 1S -0.05775 -0.31194 0.41609 0.10801 28 13 H 1S 0.04451 -0.29770 0.25512 0.10301 29 14 C 1S 0.37868 -0.10755 0.07055 -0.30941 30 1PX -0.18815 -0.06596 -0.03361 0.17655 31 1PY 0.04380 0.05306 -0.08503 -0.02559 32 1PZ -0.09199 -0.01163 0.09162 0.05236 33 15 H 1S -0.30978 0.03050 -0.10611 0.25781 34 16 H 1S -0.34367 0.04487 -0.00571 0.25717 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10974 2 1PX 0.04117 0.99959 3 1PY 0.04518 0.03500 1.02897 4 1PZ 0.00062 0.00119 0.00290 1.01835 5 2 C 1S 0.32664 -0.50998 -0.02045 -0.03203 1.10974 6 1PX 0.50997 -0.59505 -0.00835 -0.10571 -0.04116 7 1PY -0.02058 0.00852 0.13179 0.00135 0.04519 8 1PZ 0.03205 -0.10571 -0.00108 0.96772 -0.00063 9 3 H 1S 0.56867 0.41798 0.68295 0.02965 -0.01954 10 4 H 1S -0.01954 0.01720 0.00672 0.00172 0.56867 11 5 C 1S 0.23080 0.21605 -0.37398 0.01546 0.00064 12 1PX -0.28223 -0.15591 0.38480 -0.02511 0.00968 13 1PY 0.39325 0.34599 -0.46670 0.02628 -0.00127 14 1PZ -0.03113 -0.03063 0.04597 0.14614 -0.00113 15 6 H 1S -0.00013 -0.00174 0.00215 0.04110 0.01565 16 7 H 1S -0.00586 0.00455 0.00487 -0.02939 0.02911 17 8 C 1S -0.00005 0.00430 0.00578 -0.00312 -0.02270 18 1PX 0.00661 0.01039 0.01065 0.00755 0.00672 19 1PY -0.00628 -0.01222 0.01734 -0.00777 -0.01596 20 1PZ 0.00628 0.00397 0.00012 -0.00844 -0.01129 21 9 H 1S 0.03628 0.02945 -0.04843 -0.00416 0.00967 22 10 H 1S -0.00163 -0.00380 0.00193 0.00794 0.00057 23 11 C 1S -0.02269 0.00739 0.01464 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11 5 C 1S 1.08176 12 1PX 0.04522 1.05375 13 1PY -0.00929 0.00678 0.98992 14 1PZ 0.01068 -0.02106 -0.01994 1.13076 15 6 H 1S 0.50229 0.25323 -0.10170 0.79652 0.86093 16 7 H 1S 0.50845 0.66957 0.08147 -0.50318 0.02183 17 8 C 1S 0.20019 -0.24387 -0.34580 -0.11801 0.00230 18 1PX 0.21029 -0.13420 -0.33476 -0.12127 -0.00766 19 1PY 0.36590 -0.36014 -0.45899 -0.18559 -0.00108 20 1PZ 0.12927 -0.12686 -0.19249 0.00713 -0.00844 21 9 H 1S -0.01011 0.01047 0.00311 0.00170 -0.01438 22 10 H 1S 0.00031 0.00097 0.00636 0.00802 0.06112 23 11 C 1S -0.00373 0.00568 0.00298 -0.00952 -0.00163 24 1PX -0.00563 0.01582 0.01826 -0.00455 -0.00452 25 1PY -0.00607 -0.00741 0.01371 0.01157 0.00537 26 1PZ -0.01209 -0.00723 0.00463 0.00091 -0.00141 27 12 H 1S -0.00902 0.00386 0.01295 0.00687 0.01039 28 13 H 1S 0.03533 -0.03328 -0.05110 -0.01383 0.00233 29 14 C 1S -0.01993 0.02067 -0.00822 0.00415 0.00073 30 1PX -0.02068 0.02055 -0.00836 0.00453 0.00045 31 1PY -0.00821 0.00835 -0.02741 -0.00055 0.00325 32 1PZ -0.00414 0.00451 0.00055 0.00469 0.00865 33 15 H 1S 0.00648 -0.00512 -0.00095 0.00316 0.01106 34 16 H 1S 0.00073 -0.00045 0.00324 -0.00865 -0.01258 16 17 18 19 20 16 7 H 1S 0.86748 17 8 C 1S -0.00942 1.08548 18 1PX 0.00297 0.01503 1.00754 19 1PY -0.00846 -0.03552 -0.03966 1.03964 20 1PZ -0.00448 -0.02749 0.02912 -0.03519 1.11261 21 9 H 1S 0.00499 0.51238 0.41651 -0.68759 0.25525 22 10 H 1S -0.01282 0.50636 -0.07842 0.00705 -0.84302 23 11 C 1S 0.03356 0.20063 -0.40146 0.01663 0.18178 24 1PX 0.05799 0.40146 -0.60110 0.00807 0.31582 25 1PY -0.00132 0.01659 -0.00800 0.08801 0.00253 26 1PZ -0.01730 -0.18178 0.31582 -0.00256 -0.06729 27 12 H 1S 0.00579 0.00274 0.00588 0.00614 -0.00809 28 13 H 1S -0.01137 -0.00980 0.00537 -0.00663 -0.00638 29 14 C 1S 0.00648 -0.00373 0.00562 -0.00608 0.01209 30 1PX 0.00512 -0.00568 0.01582 0.00741 -0.00723 31 1PY -0.00095 0.00298 -0.01826 0.01372 -0.00463 32 1PZ -0.00316 0.00951 -0.00456 -0.01158 0.00091 33 15 H 1S -0.00070 0.03355 -0.05799 -0.00132 0.01729 34 16 H 1S 0.01105 -0.00161 0.00450 0.00537 0.00142 21 22 23 24 25 21 9 H 1S 0.87797 22 10 H 1S 0.01560 0.86755 23 11 C 1S -0.00980 0.00274 1.08548 24 1PX -0.00538 -0.00588 -0.01503 1.00756 25 1PY -0.00663 0.00614 -0.03553 0.03967 1.03960 26 1PZ 0.00638 0.00809 0.02748 0.02914 0.03516 27 12 H 1S -0.00653 0.06393 0.50636 0.07842 0.00675 28 13 H 1S -0.00374 -0.00653 0.51238 -0.41668 -0.68741 29 14 C 1S 0.03533 -0.00901 0.20019 -0.21020 0.36600 30 1PX 0.03327 -0.00386 0.24382 -0.13406 0.36013 31 1PY -0.05111 0.01295 -0.34588 0.33471 -0.45926 32 1PZ 0.01382 -0.00687 0.11789 -0.12112 0.18545 33 15 H 1S -0.01137 0.00578 -0.00942 -0.00298 -0.00846 34 16 H 1S 0.00232 0.01038 0.00229 0.00766 -0.00109 26 27 28 29 30 26 1PZ 1.11262 27 12 H 1S 0.84303 0.86756 28 13 H 1S -0.25547 0.01560 0.87797 29 14 C 1S -0.12916 0.00030 -0.01011 1.08176 30 1PX -0.12671 -0.00098 -0.01047 -0.04523 1.05374 31 1PY 0.19235 0.00636 0.00311 -0.00927 -0.00679 32 1PZ 0.00725 -0.00802 -0.00170 -0.01067 -0.02102 33 15 H 1S 0.00448 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0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.87797 22 10 H 1S 0.00000 0.86755 23 11 C 1S 0.00000 0.00000 1.08548 24 1PX 0.00000 0.00000 0.00000 1.00756 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03960 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11262 27 12 H 1S 0.00000 0.86756 28 13 H 1S 0.00000 0.00000 0.87797 29 14 C 1S 0.00000 0.00000 0.00000 1.08176 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05374 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98992 32 1PZ 0.00000 1.13077 33 15 H 1S 0.00000 0.00000 0.86747 34 16 H 1S 0.00000 0.00000 0.00000 0.86093 Gross orbital populations: 1 1 1 C 1S 1.10974 2 1PX 0.99959 3 1PY 1.02897 4 1PZ 1.01835 5 2 C 1S 1.10974 6 1PX 0.99957 7 1PY 1.02898 8 1PZ 1.01836 9 3 H 1S 0.86797 10 4 H 1S 0.86797 11 5 C 1S 1.08176 12 1PX 1.05375 13 1PY 0.98992 14 1PZ 1.13076 15 6 H 1S 0.86093 16 7 H 1S 0.86748 17 8 C 1S 1.08548 18 1PX 1.00754 19 1PY 1.03964 20 1PZ 1.11261 21 9 H 1S 0.87797 22 10 H 1S 0.86755 23 11 C 1S 1.08548 24 1PX 1.00756 25 1PY 1.03960 26 1PZ 1.11262 27 12 H 1S 0.86756 28 13 H 1S 0.87797 29 14 C 1S 1.08176 30 1PX 1.05374 31 1PY 0.98992 32 1PZ 1.13077 33 15 H 1S 0.86747 34 16 H 1S 0.86093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156648 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156647 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867970 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867972 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256188 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860927 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867476 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245266 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877967 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867552 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245270 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867559 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877966 0.000000 0.000000 0.000000 14 C 0.000000 4.256187 0.000000 0.000000 15 H 0.000000 0.000000 0.867471 0.000000 16 H 0.000000 0.000000 0.000000 0.860933 Mulliken charges: 1 1 C -0.156648 2 C -0.156647 3 H 0.132030 4 H 0.132028 5 C -0.256188 6 H 0.139073 7 H 0.132524 8 C -0.245266 9 H 0.122033 10 H 0.132448 11 C -0.245270 12 H 0.132441 13 H 0.122034 14 C -0.256187 15 H 0.132529 16 H 0.139067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024619 2 C -0.024619 5 C 0.015409 8 C 0.009215 11 C 0.009205 14 C 0.015409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.3720 Z= 0.0001 Tot= 0.3720 N-N= 1.464411787778D+02 E-N=-2.509574054052D+02 KE=-2.116768233836D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074181 -1.102620 2 O -0.949922 -0.977655 3 O -0.943728 -0.961586 4 O -0.789551 -0.800004 5 O -0.765547 -0.783377 6 O -0.643679 -0.666773 7 O -0.613944 -0.609346 8 O -0.552627 -0.577835 9 O -0.528756 -0.535129 10 O -0.508133 -0.473766 11 O -0.486575 -0.479533 12 O -0.478264 -0.494041 13 O -0.472676 -0.473678 14 O -0.418423 -0.440282 15 O -0.411932 -0.427212 16 O -0.401289 -0.410105 17 O -0.345593 -0.370899 18 V 0.055737 -0.251852 19 V 0.151710 -0.185178 20 V 0.153778 -0.180227 21 V 0.169454 -0.180531 22 V 0.173645 -0.189201 23 V 0.182558 -0.194502 24 V 0.209042 -0.223845 25 V 0.213400 -0.229219 26 V 0.218694 -0.234939 27 V 0.224101 -0.217990 28 V 0.228370 -0.225530 29 V 0.233949 -0.211891 30 V 0.237618 -0.187462 31 V 0.239422 -0.235680 32 V 0.241694 -0.235114 33 V 0.244122 -0.229719 34 V 0.246818 -0.202482 Total kinetic energy from orbitals=-2.116768233836D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C6H10|SJH115|20-Feb-2018| 0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine po p=full||Title Card Required||0,1|C,-0.2075896752,2.1332550291,0.078790 3703|C,-0.8712139257,0.9837323707,-0.0814680546|H,-0.7265460406,3.0874 3517,0.1501566458|H,-1.9569558881,0.9561428556,-0.1541234893|C,1.28645 97752,2.2154626638,0.1954600738|H,1.5480769023,2.4215919264,1.25486415 69|H,1.6658419259,3.0792615211,-0.3852475862|C,1.9850471925,0.92889004 09,-0.2730389092|H,3.0420866872,0.9324971672,0.0479331837|H,1.99578074 09,0.895266184,-1.379612906|C,1.2677583779,-0.3129790634,0.2730319228| H,1.3015119096,-0.3050444426,1.3796243279|H,1.7933327009,-1.2303525366 ,-0.0472364078|C,-0.1954328763,-0.3514306174,-0.1964242862|H,-0.754324 9011,-1.1112493249,0.3846350107|H,-0.242479805,-0.682066834,-1.2555431 926||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=5.776e-009|R MSF=1.822e-005|Dipole=0.1267279,-0.0732441,0.0001104|PG=C01 [X(C6H10)] ||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 09:34:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2075896752,2.1332550291,0.0787903703 C,0,-0.8712139257,0.9837323707,-0.0814680546 H,0,-0.7265460406,3.08743517,0.1501566458 H,0,-1.9569558881,0.9561428556,-0.1541234893 C,0,1.2864597752,2.2154626638,0.1954600738 H,0,1.5480769023,2.4215919264,1.2548641569 H,0,1.6658419259,3.0792615211,-0.3852475862 C,0,1.9850471925,0.9288900409,-0.2730389092 H,0,3.0420866872,0.9324971672,0.0479331837 H,0,1.9957807409,0.895266184,-1.379612906 C,0,1.2677583779,-0.3129790634,0.2730319228 H,0,1.3015119096,-0.3050444426,1.3796243279 H,0,1.7933327009,-1.2303525366,-0.0472364078 C,0,-0.1954328763,-0.3514306174,-0.1964242862 H,0,-0.7543249011,-1.1112493249,0.3846350107 H,0,-0.242479805,-0.682066834,-1.2555431926 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5009 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.5009 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1105 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1078 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5371 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1047 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1071 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5346 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1071 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1047 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5371 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1078 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1105 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6617 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.4033 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.9283 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.6609 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 123.4058 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 114.9265 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.5925 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 110.0513 calculate D2E/DX2 analytically ! ! A9 A(1,5,8) 112.5119 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.9412 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 109.819 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 109.7075 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 110.0949 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 109.5396 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 110.8828 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.3334 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 110.2735 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.6101 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 109.6102 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 110.2724 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 110.8852 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3329 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.5397 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.0937 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 112.517 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 110.0483 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 108.5925 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.7057 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.8188 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9409 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.439 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) 179.4465 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 179.4477 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) -1.5448 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -105.7928 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 138.6604 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,8) 15.9863 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 73.2768 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -42.2701 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,8) -164.9441 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) 15.955 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 138.628 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -105.8271 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,11) -164.9765 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -42.3035 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 73.2414 calculate D2E/DX2 analytically ! ! D17 D(1,5,8,9) -166.5406 calculate D2E/DX2 analytically ! ! D18 D(1,5,8,10) 76.8701 calculate D2E/DX2 analytically ! ! D19 D(1,5,8,11) -44.2319 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) -45.4606 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) -162.0499 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,11) 76.848 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) 70.5922 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) -45.9971 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,11) -167.0991 calculate D2E/DX2 analytically ! ! D26 D(5,8,11,12) -61.7621 calculate D2E/DX2 analytically ! ! D27 D(5,8,11,13) -178.4958 calculate D2E/DX2 analytically ! ! D28 D(5,8,11,14) 59.3001 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 60.4426 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -56.2912 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -178.4952 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 177.1775 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 60.4437 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -61.7603 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,2) -44.202 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -167.0675 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 76.8811 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,2) 76.9018 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -45.9637 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -162.0151 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,2) -166.5101 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 70.6244 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -45.427 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 -0.207590 2.133255 0.078790 2 6 0 -0.871214 0.983732 -0.081468 3 1 0 -0.726546 3.087435 0.150157 4 1 0 -1.956956 0.956143 -0.154123 5 6 0 1.286460 2.215463 0.195460 6 1 0 1.548077 2.421592 1.254864 7 1 0 1.665842 3.079262 -0.385248 8 6 0 1.985047 0.928890 -0.273039 9 1 0 3.042087 0.932497 0.047933 10 1 0 1.995781 0.895266 -1.379613 11 6 0 1.267758 -0.312979 0.273032 12 1 0 1.301512 -0.305044 1.379624 13 1 0 1.793333 -1.230353 -0.047236 14 6 0 -0.195433 -0.351431 -0.196424 15 1 0 -0.754325 -1.111249 0.384635 16 1 0 -0.242480 -0.682067 -1.255543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336968 0.000000 3 H 1.088517 2.121354 0.000000 4 H 2.121350 1.088520 2.479698 0.000000 5 C 1.500851 2.499881 2.194215 3.496833 0.000000 6 H 2.132757 3.115476 2.614887 4.051918 1.110527 7 H 2.149420 3.304569 2.451580 4.205439 1.107836 8 C 2.526249 2.863204 3.491583 3.943890 1.537135 9 H 3.464559 3.915775 4.342442 5.003180 2.179447 10 H 2.917944 3.148438 3.815346 4.138799 2.174146 11 C 2.863292 2.526328 3.944004 3.491692 2.529701 12 H 3.148787 2.918300 4.139267 3.815834 2.784857 13 H 3.915792 3.464557 5.003203 4.342448 3.491341 14 C 2.499911 1.500851 3.496855 2.194197 2.989736 15 H 3.304432 2.149387 4.205318 2.451671 3.907378 16 H 3.115718 2.132755 4.052093 2.614629 3.583119 6 7 8 9 10 6 H 0.000000 7 H 1.770978 0.000000 8 C 2.180273 2.176828 0.000000 9 H 2.430257 2.586560 1.104703 0.000000 10 H 3.077430 2.422284 1.107137 1.770319 0.000000 11 C 2.918981 3.478376 1.534580 2.179477 2.172811 12 H 2.740603 3.834193 2.172812 2.516845 3.088065 13 H 3.884883 4.324729 2.179465 2.499272 2.516837 14 C 3.582697 3.907640 2.529740 3.491377 2.784889 15 H 4.305731 4.900031 3.478342 4.324698 3.834287 16 H 4.375036 4.306588 2.919310 3.885131 2.741019 11 12 13 14 15 11 C 0.000000 12 H 1.107135 0.000000 13 H 1.104706 1.770315 0.000000 14 C 1.537139 2.174149 2.179438 0.000000 15 H 2.176812 2.422072 2.586747 1.107842 0.000000 16 H 2.180272 3.077363 2.430052 1.110525 1.770979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.667240 1.307003 0.043607 2 6 0 -0.666874 1.307166 -0.043707 3 1 0 1.237276 2.233432 0.084323 4 1 0 -1.236655 2.233742 -0.084701 5 6 0 1.490470 0.054084 0.114596 6 1 0 1.857341 -0.070033 1.155399 7 1 0 2.395029 0.157666 -0.516549 8 6 0 0.700895 -1.193868 -0.311985 9 1 0 1.249212 -2.107713 -0.021117 10 1 0 0.616563 -1.219360 -1.415611 11 6 0 -0.701175 -1.193785 0.311821 12 1 0 -0.616852 -1.219664 1.415437 13 1 0 -1.249711 -2.107407 0.020655 14 6 0 -1.490487 0.054478 -0.114349 15 1 0 -2.394708 0.158346 0.517244 16 1 0 -1.857913 -0.069481 -1.154974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110783 4.5414429 2.5446769 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.260900697821 2.469878419682 0.082404348691 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 C2 Shell 2 SP 6 bf 5 - 8 -1.260208290059 2.470185495462 -0.082593911362 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 H3 Shell 3 S 6 bf 9 - 9 2.338111856214 4.220574968715 0.159347943015 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 H4 Shell 4 S 6 bf 10 - 10 -2.336939398110 4.221161379128 -0.160061322937 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.816580141846 0.102204429883 0.216555807133 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 3.509866612622 -0.132342817938 2.183387757181 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 4.525949167160 0.297945961910 -0.976135718131 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 1.324500102680 -2.256083374053 -0.589566715684 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 2.360668685930 -3.983000204086 -0.039904718217 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 1.165134861771 -2.304257079852 -2.675117273815 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 C11 Shell 11 SP 6 bf 23 - 26 -1.325029108932 -2.255927339066 0.589255674731 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 H12 Shell 12 S 6 bf 27 - 27 -1.165681173092 -2.304831815289 2.674788173074 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 H13 Shell 13 S 6 bf 28 - 28 -2.361611965188 -3.982422736518 0.039032752702 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 C14 Shell 14 SP 6 bf 29 - 32 -2.816611979669 0.102949308944 -0.216089178711 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 H15 Shell 15 S 6 bf 33 - 33 -4.525341725753 0.299231334929 0.977450224945 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 H16 Shell 16 S 6 bf 34 - 34 -3.510946303677 -0.131300636114 -2.182583966601 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4411787778 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 1\Products\ProdOpt2.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=895124. 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) = -0.618501008367E-02 A.U. after 2 cycles NFock= 1 Conv=0.65D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.35D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94992 -0.94373 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55263 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47268 -0.41842 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15378 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22410 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24169 Alpha virt. eigenvalues -- 0.24412 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94992 -0.94373 -0.78955 -0.76555 1 1 C 1S 0.33876 -0.20509 0.45366 -0.18040 0.25648 2 1PX -0.06331 -0.16360 -0.13822 0.22761 0.18871 3 1PY -0.09561 0.08125 0.05784 -0.17473 0.01225 4 1PZ -0.00412 -0.00987 -0.00663 0.01885 0.04214 5 2 C 1S 0.33876 0.20502 0.45370 -0.18044 -0.25644 6 1PX 0.06329 -0.16366 0.13820 -0.22763 0.18877 7 1PY -0.09562 -0.08121 0.05779 -0.17467 -0.01225 8 1PZ 0.00414 -0.00985 0.00662 -0.01877 0.04214 9 3 H 1S 0.10638 -0.10336 0.19804 -0.09726 0.18344 10 4 H 1S 0.10637 0.10334 0.19806 -0.09728 -0.18342 11 5 C 1S 0.35177 -0.47038 0.01434 0.37330 0.06234 12 1PX -0.09827 -0.01246 -0.01791 0.14531 0.01424 13 1PY -0.01019 -0.00211 0.18625 0.02900 0.26158 14 1PZ -0.01706 0.01384 0.01429 0.02725 0.08785 15 6 H 1S 0.13936 -0.20668 -0.00150 0.20593 0.06218 16 7 H 1S 0.12826 -0.22265 0.00403 0.22806 0.01978 17 8 C 1S 0.37252 -0.22642 -0.36347 -0.20709 -0.36620 18 1PX -0.04600 -0.15032 0.06395 0.15562 -0.16485 19 1PY 0.07606 -0.07419 0.06413 0.15983 0.05116 20 1PZ 0.04221 -0.00839 -0.02667 0.00502 0.11786 21 9 H 1S 0.13760 -0.11150 -0.18053 -0.12503 -0.22128 22 10 H 1S 0.15401 -0.08945 -0.15303 -0.10279 -0.22756 23 11 C 1S 0.37252 0.22648 -0.36345 -0.20705 0.36621 24 1PX 0.04602 -0.15030 -0.06395 -0.15558 -0.16485 25 1PY 0.07605 0.07422 0.06414 0.15987 -0.05116 26 1PZ -0.04218 -0.00837 0.02666 -0.00492 0.11786 27 12 H 1S 0.15401 0.08948 -0.15304 -0.10275 0.22757 28 13 H 1S 0.13760 0.11153 -0.18052 -0.12501 0.22128 29 14 C 1S 0.35175 0.47040 0.01442 0.37326 -0.06239 30 1PX 0.09827 -0.01247 0.01796 -0.14531 0.01420 31 1PY -0.01021 0.00208 0.18625 0.02902 -0.26160 32 1PZ 0.01703 0.01383 -0.01428 -0.02717 0.08784 33 15 H 1S 0.12826 0.22266 0.00408 0.22804 -0.01981 34 16 H 1S 0.13934 0.20671 -0.00146 0.20591 -0.06220 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55263 -0.52876 -0.50813 1 1 C 1S -0.25453 0.01573 0.14198 0.00073 -0.00383 2 1PX -0.17419 0.18385 0.06969 0.06662 -0.46465 3 1PY -0.09996 0.36174 0.11031 -0.01693 0.04205 4 1PZ 0.06549 0.01082 0.15651 0.08710 -0.01298 5 2 C 1S 0.25454 0.01576 -0.14198 0.00055 -0.00384 6 1PX -0.17408 -0.18377 0.06975 -0.06655 0.46466 7 1PY 0.10002 0.36179 -0.11022 -0.01706 0.04193 8 1PZ 0.06546 -0.01092 0.15664 -0.08690 0.01295 9 3 H 1S -0.23660 0.27342 0.17099 0.01774 -0.16174 10 4 H 1S 0.23657 0.27344 -0.17099 0.01754 -0.16174 11 5 C 1S 0.16407 0.00411 -0.11730 0.00850 0.02496 12 1PX 0.11765 0.31396 -0.20630 -0.04374 0.11086 13 1PY -0.16414 -0.00025 -0.06481 0.06023 -0.30169 14 1PZ 0.19100 0.01216 0.25285 0.44381 0.10579 15 6 H 1S 0.22968 0.08160 0.06677 0.28356 0.13587 16 7 H 1S 0.05869 0.16984 -0.28151 -0.20094 0.01263 17 8 C 1S -0.13326 0.01381 0.12670 -0.00850 -0.04561 18 1PX 0.06063 0.12896 0.14900 -0.20577 0.30967 19 1PY 0.05468 -0.26606 -0.16444 -0.14221 -0.02828 20 1PZ 0.29151 -0.03629 0.23894 0.26223 0.05530 21 9 H 1S -0.02322 0.19009 0.25642 0.05776 0.11951 22 10 H 1S -0.25367 0.03055 -0.11168 -0.17191 -0.07819 23 11 C 1S 0.13326 0.01383 -0.12669 -0.00864 -0.04564 24 1PX 0.06069 -0.12900 0.14892 0.20583 -0.30968 25 1PY -0.05478 -0.26605 0.16442 -0.14202 -0.02815 26 1PZ 0.29144 0.03628 0.23923 -0.26213 -0.05532 27 12 H 1S 0.25365 0.03061 0.11184 -0.17187 -0.07821 28 13 H 1S 0.02319 0.19008 -0.25648 0.05753 0.11948 29 14 C 1S -0.16409 0.00408 0.11728 0.00862 0.02497 30 1PX 0.11779 -0.31391 -0.20630 0.04338 -0.11100 31 1PY 0.16408 -0.00014 0.06482 0.06027 -0.30168 32 1PZ 0.19088 -0.01216 0.25337 -0.44357 -0.10578 33 15 H 1S -0.05872 0.16974 0.28175 -0.20068 0.01261 34 16 H 1S -0.22965 0.08166 -0.06701 0.28349 0.13591 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47268 -0.41842 -0.41193 1 1 C 1S -0.07101 -0.03460 -0.04230 0.00511 -0.02503 2 1PX 0.04381 -0.03522 -0.00544 0.11892 -0.23142 3 1PY 0.33657 -0.07481 0.28108 -0.00760 0.03079 4 1PZ 0.00803 0.26873 0.01481 0.06564 0.00307 5 2 C 1S -0.07107 0.03447 0.04230 0.00512 -0.02504 6 1PX -0.04367 -0.03520 -0.00549 -0.11892 0.23144 7 1PY 0.33650 0.07544 -0.28106 -0.00747 0.03071 8 1PZ -0.00857 0.26871 0.01487 -0.06568 -0.00316 9 3 H 1S 0.19573 -0.07725 0.16528 0.05381 -0.10140 10 4 H 1S 0.19564 0.07754 -0.16528 0.05390 -0.10141 11 5 C 1S 0.01579 0.01684 -0.09643 -0.01730 -0.03031 12 1PX -0.04422 0.01316 0.45970 -0.16697 0.29090 13 1PY -0.32314 0.09587 0.00685 -0.00876 0.07668 14 1PZ 0.03154 0.35486 0.04995 0.24037 0.11533 15 6 H 1S 0.04727 0.25402 0.09982 0.13982 0.15146 16 7 H 1S -0.05376 -0.12995 0.21871 -0.23924 0.13702 17 8 C 1S 0.06610 0.01075 -0.04021 -0.03222 -0.00507 18 1PX -0.09556 -0.15578 -0.00906 0.27729 -0.36167 19 1PY 0.39102 -0.03004 -0.28887 0.04184 -0.00599 20 1PZ 0.08612 -0.31716 -0.03569 -0.38932 -0.24574 21 9 H 1S -0.23240 -0.09925 0.15528 -0.01580 -0.20826 22 10 H 1S -0.02953 0.24702 0.01149 0.29019 0.23128 23 11 C 1S 0.06609 -0.01065 0.04023 -0.03222 -0.00508 24 1PX 0.09586 -0.15559 -0.00892 -0.27728 0.36169 25 1PY 0.39098 0.03066 0.28892 0.04211 -0.00613 26 1PZ -0.08558 -0.31719 -0.03574 0.38936 0.24576 27 12 H 1S -0.02922 -0.24700 -0.01159 0.29021 0.23130 28 13 H 1S -0.23253 0.09893 -0.15529 -0.01603 -0.20829 29 14 C 1S 0.01581 -0.01683 0.09645 -0.01728 -0.03030 30 1PX 0.04404 0.01317 0.45972 0.16697 -0.29088 31 1PY -0.32303 -0.09632 -0.00702 -0.00904 0.07676 32 1PZ -0.03204 0.35485 0.04985 -0.24037 -0.11534 33 15 H 1S -0.05391 0.13001 -0.21864 -0.23929 0.13691 34 16 H 1S 0.04761 -0.25394 -0.09990 0.13975 0.15157 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34559 0.05574 0.15171 0.15378 1 1 C 1S 0.00563 -0.00022 0.00093 -0.09782 0.01328 2 1PX 0.02659 -0.03964 0.04887 -0.10117 0.11273 3 1PY -0.33273 -0.00698 -0.00060 0.27052 -0.02614 4 1PZ -0.03132 0.62644 -0.68992 -0.03765 -0.00049 5 2 C 1S -0.00562 0.00023 0.00093 -0.09784 -0.01322 6 1PX 0.02672 -0.03963 -0.04888 0.10134 0.11266 7 1PY 0.33269 0.00716 -0.00039 0.27053 0.02587 8 1PZ -0.03141 0.62644 0.68992 0.03755 -0.00049 9 3 H 1S -0.24171 -0.00361 0.00213 -0.15887 -0.07867 10 4 H 1S 0.24168 0.00360 0.00212 -0.15880 0.07885 11 5 C 1S 0.00213 0.00031 0.00796 -0.01871 -0.11411 12 1PX -0.00706 0.01556 -0.00956 0.01700 0.23296 13 1PY 0.38140 0.00557 -0.01551 0.47175 0.17638 14 1PZ -0.03496 -0.21401 0.01014 0.06414 0.06437 15 6 H 1S -0.06545 -0.18925 0.11220 0.00756 -0.03368 16 7 H 1S 0.04358 0.13303 -0.08186 -0.01087 -0.13890 17 8 C 1S -0.01654 0.00375 -0.02063 0.11107 -0.05670 18 1PX -0.00512 0.04040 -0.01809 0.13150 0.54875 19 1PY -0.33752 0.03817 -0.03044 0.30824 0.19232 20 1PZ 0.04213 0.04009 -0.01121 0.08385 -0.09598 21 9 H 1S 0.24247 -0.00122 -0.00176 0.14607 -0.08010 22 10 H 1S -0.03883 -0.04044 0.00443 0.00864 -0.00171 23 11 C 1S 0.01656 -0.00371 -0.02060 0.11119 0.05652 24 1PX -0.00486 0.04037 0.01803 -0.13073 0.54890 25 1PY 0.33749 -0.03810 -0.03039 0.30811 -0.19287 26 1PZ 0.04197 0.04010 0.01118 -0.08392 -0.09592 27 12 H 1S 0.03862 0.04047 0.00444 0.00868 0.00170 28 13 H 1S -0.24245 0.00117 -0.00178 0.14616 0.07992 29 14 C 1S -0.00212 -0.00032 0.00795 -0.01860 0.11420 30 1PX -0.00726 0.01552 0.00954 -0.01663 0.23307 31 1PY -0.38136 -0.00561 -0.01550 0.47157 -0.17700 32 1PZ -0.03482 -0.21402 -0.01016 -0.06407 0.06440 33 15 H 1S -0.04346 -0.13310 -0.08191 -0.01070 0.13891 34 16 H 1S 0.06534 0.18924 0.11218 0.00758 0.03377 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17364 0.18256 0.20904 0.21340 1 1 C 1S -0.17030 0.16450 0.10558 -0.05480 -0.03621 2 1PX -0.17951 0.12862 0.29041 0.17671 -0.01815 3 1PY 0.22473 -0.28738 -0.15666 0.03100 0.01950 4 1PZ -0.02124 -0.02388 0.00918 0.03847 -0.08697 5 2 C 1S 0.17036 0.16441 -0.10562 0.05485 -0.03643 6 1PX -0.17963 -0.12855 0.29048 0.17666 0.01772 7 1PY -0.22480 -0.28720 0.15665 -0.03094 0.01968 8 1PZ -0.02113 0.02395 0.00917 0.03861 0.08690 9 3 H 1S 0.05048 0.05802 -0.13511 -0.07817 0.02245 10 4 H 1S -0.05046 0.05807 0.13509 0.07804 0.02228 11 5 C 1S -0.01156 -0.25471 -0.14198 -0.01939 0.01429 12 1PX -0.04326 0.40692 0.26174 0.17441 -0.15977 13 1PY 0.43488 -0.04397 -0.12536 0.04989 -0.01438 14 1PZ 0.08171 0.14305 0.14959 -0.26701 0.38581 15 6 H 1S -0.00867 -0.10272 -0.16319 0.22824 -0.33469 16 7 H 1S 0.07348 -0.06473 0.00774 -0.28974 0.34340 17 8 C 1S 0.20442 0.12851 0.19085 0.10876 -0.02847 18 1PX -0.07806 0.12119 -0.18686 -0.21422 0.07808 19 1PY 0.25413 0.23922 0.08555 0.21046 -0.07349 20 1PZ 0.23639 0.11067 0.29501 -0.10257 0.15204 21 9 H 1S 0.03367 0.01093 -0.09416 0.23149 -0.12320 22 10 H 1S 0.11203 0.04000 0.18324 -0.22314 0.18760 23 11 C 1S -0.20434 0.12863 -0.19087 -0.10873 -0.02831 24 1PX -0.07818 -0.12092 -0.18688 -0.21448 -0.07776 25 1PY -0.25403 0.23936 -0.08558 -0.21057 -0.07319 26 1PZ 0.23626 -0.11070 0.29498 -0.10301 -0.15192 27 12 H 1S -0.11204 0.03999 -0.18321 0.22352 0.18728 28 13 H 1S -0.03365 0.01099 0.09419 -0.23188 -0.12291 29 14 C 1S 0.01144 -0.25467 0.14202 0.01943 0.01433 30 1PX -0.04357 -0.40689 0.26189 0.17441 0.15940 31 1PY -0.43484 -0.04365 0.12535 -0.04995 -0.01434 32 1PZ 0.08163 -0.14285 0.14948 -0.26762 -0.38548 33 15 H 1S -0.07352 -0.06467 -0.00774 0.29015 0.34297 34 16 H 1S 0.00860 -0.10267 0.16320 -0.22874 -0.33436 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22410 0.22837 0.23395 0.23762 1 1 C 1S -0.14904 0.04785 0.43903 -0.23754 0.07819 2 1PX -0.10283 0.01315 -0.26841 -0.19601 -0.32216 3 1PY -0.15990 -0.02606 0.01168 -0.16081 -0.32285 4 1PZ -0.02428 -0.02542 -0.01006 0.01119 -0.01644 5 2 C 1S -0.14901 -0.04776 -0.43900 -0.23760 -0.07843 6 1PX 0.10294 0.01310 -0.26843 0.19610 -0.32187 7 1PY -0.15993 0.02617 -0.01161 -0.16116 0.32277 8 1PZ 0.02433 -0.02547 -0.01006 -0.01113 -0.01655 9 3 H 1S 0.28714 -0.02377 -0.21012 0.36643 0.32568 10 4 H 1S 0.28721 0.02358 0.21009 0.36675 -0.32532 11 5 C 1S -0.12630 -0.04610 -0.28325 -0.06869 0.03453 12 1PX -0.11451 -0.02579 -0.01728 -0.02586 0.19948 13 1PY -0.02082 -0.04411 -0.01984 0.15804 -0.03648 14 1PZ 0.08084 0.31897 -0.08117 -0.14744 -0.01539 15 6 H 1S 0.03802 -0.25073 0.25788 0.18238 -0.06335 16 7 H 1S 0.21497 0.23385 0.16095 -0.03311 -0.16153 17 8 C 1S -0.12848 0.01882 0.05146 0.03190 -0.14538 18 1PX -0.14946 -0.07328 0.01646 0.13666 -0.03998 19 1PY 0.21219 0.23718 0.08439 -0.07584 0.14682 20 1PZ -0.18901 -0.25258 0.02704 0.23841 0.06365 21 9 H 1S 0.37436 0.27083 0.00171 -0.19434 0.19186 22 10 H 1S -0.12454 -0.26848 -0.01023 0.19570 0.14810 23 11 C 1S -0.12855 -0.01868 -0.05147 0.03176 0.14545 24 1PX 0.14932 -0.07353 0.01652 -0.13665 -0.04009 25 1PY 0.21176 -0.23732 -0.08434 -0.07554 -0.14688 26 1PZ 0.18874 -0.25290 0.02715 -0.23840 0.06354 27 12 H 1S -0.12413 0.26865 0.01011 0.19575 -0.14808 28 13 H 1S 0.37397 -0.27125 -0.00159 -0.19409 -0.19198 29 14 C 1S -0.12629 0.04622 0.28331 -0.06866 -0.03449 30 1PX 0.11454 -0.02577 -0.01738 0.02582 0.19941 31 1PY -0.02083 0.04417 0.01981 0.15798 0.03656 32 1PZ -0.08071 0.31914 -0.08112 0.14735 -0.01528 33 15 H 1S 0.21490 -0.23412 -0.16104 -0.03320 0.16133 34 16 H 1S 0.03820 0.25076 -0.25791 0.18223 0.06349 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24169 0.24412 0.24682 1 1 C 1S -0.14781 0.06197 0.04999 0.23641 2 1PX -0.14470 0.09712 0.04292 -0.23021 3 1PY -0.02931 0.23147 0.03681 0.20103 4 1PZ -0.02337 0.01028 0.02334 -0.01839 5 2 C 1S -0.14769 -0.06193 0.04988 -0.23641 6 1PX 0.14495 0.09702 -0.04300 -0.23026 7 1PY -0.02950 -0.23149 0.03667 -0.20097 8 1PZ 0.02339 0.01034 -0.02334 -0.01830 9 3 H 1S 0.18933 -0.24431 -0.07393 -0.18785 10 4 H 1S 0.18947 0.24426 -0.07380 0.18786 11 5 C 1S 0.37870 0.10734 0.07071 0.30949 12 1PX 0.18801 -0.06610 0.03364 0.17658 13 1PY 0.04371 -0.05301 -0.08504 0.02554 14 1PZ 0.09205 -0.01162 -0.09160 0.05249 15 6 H 1S -0.34363 -0.04473 -0.00581 -0.25726 16 7 H 1S -0.30975 -0.03027 -0.10621 -0.25787 17 8 C 1S -0.00597 -0.38454 -0.36176 0.11610 18 1PX -0.05933 -0.00730 -0.12281 -0.05378 19 1PY -0.01830 0.10909 0.09249 -0.10924 20 1PZ -0.08660 0.07651 0.25004 -0.03895 21 9 H 1S 0.04462 0.29753 0.25527 -0.10306 22 10 H 1S -0.05764 0.31175 0.41626 -0.10816 23 11 C 1S -0.00580 0.38474 -0.36156 -0.11599 24 1PX 0.05935 -0.00743 0.12281 -0.05376 25 1PY -0.01836 -0.10917 0.09250 0.10924 26 1PZ 0.08660 0.07656 -0.24996 -0.03880 27 12 H 1S -0.05775 -0.31194 0.41609 0.10801 28 13 H 1S 0.04451 -0.29770 0.25512 0.10301 29 14 C 1S 0.37868 -0.10755 0.07055 -0.30941 30 1PX -0.18815 -0.06596 -0.03361 0.17655 31 1PY 0.04380 0.05306 -0.08503 -0.02559 32 1PZ -0.09199 -0.01163 0.09162 0.05236 33 15 H 1S -0.30978 0.03050 -0.10611 0.25781 34 16 H 1S -0.34367 0.04487 -0.00571 0.25717 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10974 2 1PX 0.04117 0.99959 3 1PY 0.04518 0.03500 1.02897 4 1PZ 0.00062 0.00119 0.00290 1.01835 5 2 C 1S 0.32664 -0.50998 -0.02045 -0.03203 1.10974 6 1PX 0.50997 -0.59505 -0.00835 -0.10571 -0.04116 7 1PY -0.02058 0.00852 0.13179 0.00135 0.04519 8 1PZ 0.03205 -0.10571 -0.00108 0.96772 -0.00063 9 3 H 1S 0.56867 0.41798 0.68295 0.02965 -0.01954 10 4 H 1S -0.01954 0.01720 0.00672 0.00172 0.56867 11 5 C 1S 0.23080 0.21605 -0.37398 0.01546 0.00064 12 1PX -0.28223 -0.15591 0.38480 -0.02511 0.00968 13 1PY 0.39325 0.34599 -0.46670 0.02628 -0.00127 14 1PZ -0.03113 -0.03063 0.04597 0.14614 -0.00113 15 6 H 1S -0.00013 -0.00174 0.00215 0.04110 0.01565 16 7 H 1S -0.00586 0.00455 0.00487 -0.02939 0.02911 17 8 C 1S -0.00005 0.00430 0.00578 -0.00312 -0.02270 18 1PX 0.00661 0.01039 0.01065 0.00755 0.00672 19 1PY -0.00628 -0.01222 0.01734 -0.00777 -0.01596 20 1PZ 0.00628 0.00397 0.00012 -0.00844 -0.01129 21 9 H 1S 0.03628 0.02945 -0.04843 -0.00416 0.00967 22 10 H 1S -0.00163 -0.00380 0.00193 0.00794 0.00057 23 11 C 1S -0.02269 0.00739 0.01464 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11 5 C 1S 1.08176 12 1PX 0.04522 1.05375 13 1PY -0.00929 0.00678 0.98992 14 1PZ 0.01068 -0.02106 -0.01994 1.13076 15 6 H 1S 0.50229 0.25323 -0.10170 0.79652 0.86093 16 7 H 1S 0.50845 0.66957 0.08147 -0.50318 0.02183 17 8 C 1S 0.20019 -0.24387 -0.34580 -0.11801 0.00230 18 1PX 0.21029 -0.13420 -0.33476 -0.12127 -0.00766 19 1PY 0.36590 -0.36014 -0.45899 -0.18559 -0.00108 20 1PZ 0.12927 -0.12686 -0.19249 0.00713 -0.00844 21 9 H 1S -0.01011 0.01047 0.00311 0.00170 -0.01438 22 10 H 1S 0.00031 0.00097 0.00636 0.00802 0.06112 23 11 C 1S -0.00373 0.00568 0.00298 -0.00952 -0.00163 24 1PX -0.00563 0.01582 0.01826 -0.00455 -0.00452 25 1PY -0.00607 -0.00741 0.01371 0.01157 0.00537 26 1PZ -0.01209 -0.00723 0.00463 0.00091 -0.00141 27 12 H 1S -0.00902 0.00386 0.01295 0.00687 0.01039 28 13 H 1S 0.03533 -0.03328 -0.05110 -0.01383 0.00233 29 14 C 1S -0.01993 0.02067 -0.00822 0.00415 0.00073 30 1PX -0.02068 0.02055 -0.00836 0.00453 0.00045 31 1PY -0.00821 0.00835 -0.02741 -0.00055 0.00325 32 1PZ -0.00414 0.00451 0.00055 0.00469 0.00865 33 15 H 1S 0.00648 -0.00512 -0.00095 0.00316 0.01106 34 16 H 1S 0.00073 -0.00045 0.00324 -0.00865 -0.01258 16 17 18 19 20 16 7 H 1S 0.86748 17 8 C 1S -0.00942 1.08548 18 1PX 0.00297 0.01503 1.00754 19 1PY -0.00846 -0.03552 -0.03966 1.03964 20 1PZ -0.00448 -0.02749 0.02912 -0.03519 1.11261 21 9 H 1S 0.00499 0.51238 0.41651 -0.68759 0.25525 22 10 H 1S -0.01282 0.50636 -0.07842 0.00705 -0.84302 23 11 C 1S 0.03356 0.20063 -0.40146 0.01663 0.18178 24 1PX 0.05799 0.40146 -0.60110 0.00807 0.31582 25 1PY -0.00132 0.01659 -0.00800 0.08801 0.00253 26 1PZ -0.01730 -0.18178 0.31582 -0.00256 -0.06729 27 12 H 1S 0.00579 0.00274 0.00588 0.00614 -0.00809 28 13 H 1S -0.01137 -0.00980 0.00537 -0.00663 -0.00638 29 14 C 1S 0.00648 -0.00373 0.00562 -0.00608 0.01209 30 1PX 0.00512 -0.00568 0.01582 0.00741 -0.00723 31 1PY -0.00095 0.00298 -0.01826 0.01372 -0.00463 32 1PZ -0.00316 0.00951 -0.00456 -0.01158 0.00091 33 15 H 1S -0.00070 0.03355 -0.05799 -0.00132 0.01729 34 16 H 1S 0.01105 -0.00161 0.00450 0.00537 0.00142 21 22 23 24 25 21 9 H 1S 0.87797 22 10 H 1S 0.01560 0.86755 23 11 C 1S -0.00980 0.00274 1.08548 24 1PX -0.00538 -0.00588 -0.01503 1.00756 25 1PY -0.00663 0.00614 -0.03553 0.03967 1.03960 26 1PZ 0.00638 0.00809 0.02748 0.02914 0.03516 27 12 H 1S -0.00653 0.06393 0.50636 0.07842 0.00675 28 13 H 1S -0.00374 -0.00653 0.51238 -0.41668 -0.68741 29 14 C 1S 0.03533 -0.00901 0.20019 -0.21020 0.36600 30 1PX 0.03327 -0.00386 0.24382 -0.13406 0.36013 31 1PY -0.05111 0.01295 -0.34588 0.33471 -0.45926 32 1PZ 0.01382 -0.00687 0.11789 -0.12112 0.18545 33 15 H 1S -0.01137 0.00578 -0.00942 -0.00298 -0.00846 34 16 H 1S 0.00232 0.01038 0.00229 0.00766 -0.00109 26 27 28 29 30 26 1PZ 1.11262 27 12 H 1S 0.84303 0.86756 28 13 H 1S -0.25547 0.01560 0.87797 29 14 C 1S -0.12916 0.00030 -0.01011 1.08176 30 1PX -0.12671 -0.00098 -0.01047 -0.04523 1.05374 31 1PY 0.19235 0.00636 0.00311 -0.00927 -0.00679 32 1PZ 0.00725 -0.00802 -0.00170 -0.01067 -0.02102 33 15 H 1S 0.00448 -0.01283 0.00501 0.50844 -0.66931 34 16 H 1S 0.00844 0.06111 -0.01439 0.50229 -0.25365 31 32 33 34 31 1PY 0.98992 32 1PZ 0.01994 1.13077 33 15 H 1S 0.08167 0.50351 0.86747 34 16 H 1S -0.10159 -0.79640 0.02183 0.86093 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10974 2 1PX 0.00000 0.99959 3 1PY 0.00000 0.00000 1.02897 4 1PZ 0.00000 0.00000 0.00000 1.01835 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10974 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99957 7 1PY 0.00000 1.02898 8 1PZ 0.00000 0.00000 1.01836 9 3 H 1S 0.00000 0.00000 0.00000 0.86797 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86797 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.08176 12 1PX 0.00000 1.05375 13 1PY 0.00000 0.00000 0.98992 14 1PZ 0.00000 0.00000 0.00000 1.13076 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86093 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86748 17 8 C 1S 0.00000 1.08548 18 1PX 0.00000 0.00000 1.00754 19 1PY 0.00000 0.00000 0.00000 1.03964 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11261 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 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.87797 22 10 H 1S 0.00000 0.86755 23 11 C 1S 0.00000 0.00000 1.08548 24 1PX 0.00000 0.00000 0.00000 1.00756 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03960 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11262 27 12 H 1S 0.00000 0.86756 28 13 H 1S 0.00000 0.00000 0.87797 29 14 C 1S 0.00000 0.00000 0.00000 1.08176 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05374 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98992 32 1PZ 0.00000 1.13077 33 15 H 1S 0.00000 0.00000 0.86747 34 16 H 1S 0.00000 0.00000 0.00000 0.86093 Gross orbital populations: 1 1 1 C 1S 1.10974 2 1PX 0.99959 3 1PY 1.02897 4 1PZ 1.01835 5 2 C 1S 1.10974 6 1PX 0.99957 7 1PY 1.02898 8 1PZ 1.01836 9 3 H 1S 0.86797 10 4 H 1S 0.86797 11 5 C 1S 1.08176 12 1PX 1.05375 13 1PY 0.98992 14 1PZ 1.13076 15 6 H 1S 0.86093 16 7 H 1S 0.86748 17 8 C 1S 1.08548 18 1PX 1.00754 19 1PY 1.03964 20 1PZ 1.11261 21 9 H 1S 0.87797 22 10 H 1S 0.86755 23 11 C 1S 1.08548 24 1PX 1.00756 25 1PY 1.03960 26 1PZ 1.11262 27 12 H 1S 0.86756 28 13 H 1S 0.87797 29 14 C 1S 1.08176 30 1PX 1.05374 31 1PY 0.98992 32 1PZ 1.13077 33 15 H 1S 0.86747 34 16 H 1S 0.86093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156648 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156647 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867970 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867972 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256188 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860927 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867476 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245266 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877967 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867552 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245270 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867559 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877966 0.000000 0.000000 0.000000 14 C 0.000000 4.256187 0.000000 0.000000 15 H 0.000000 0.000000 0.867471 0.000000 16 H 0.000000 0.000000 0.000000 0.860933 Mulliken charges: 1 1 C -0.156648 2 C -0.156647 3 H 0.132030 4 H 0.132028 5 C -0.256188 6 H 0.139073 7 H 0.132524 8 C -0.245266 9 H 0.122033 10 H 0.132448 11 C -0.245270 12 H 0.132441 13 H 0.122034 14 C -0.256187 15 H 0.132529 16 H 0.139067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024619 2 C -0.024619 5 C 0.015409 8 C 0.009215 11 C 0.009205 14 C 0.015409 APT charges: 1 1 C -0.129143 2 C -0.129125 3 H 0.139665 4 H 0.139660 5 C -0.292096 6 H 0.132854 7 H 0.134523 8 C -0.217290 9 H 0.113935 10 H 0.117544 11 C -0.217292 12 H 0.117537 13 H 0.113934 14 C -0.292114 15 H 0.134527 16 H 0.132854 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010522 2 C 0.010535 5 C -0.024720 8 C 0.014188 11 C 0.014180 14 C -0.024733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.3720 Z= 0.0001 Tot= 0.3720 N-N= 1.464411787778D+02 E-N=-2.509574054037D+02 KE=-2.116768233900D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074181 -1.102620 2 O -0.949922 -0.977655 3 O -0.943728 -0.961586 4 O -0.789551 -0.800004 5 O -0.765547 -0.783377 6 O -0.643679 -0.666773 7 O -0.613944 -0.609346 8 O -0.552627 -0.577835 9 O -0.528756 -0.535129 10 O -0.508133 -0.473766 11 O -0.486575 -0.479533 12 O -0.478264 -0.494041 13 O -0.472676 -0.473678 14 O -0.418423 -0.440282 15 O -0.411932 -0.427212 16 O -0.401289 -0.410105 17 O -0.345593 -0.370899 18 V 0.055737 -0.251852 19 V 0.151710 -0.185178 20 V 0.153778 -0.180227 21 V 0.169454 -0.180531 22 V 0.173645 -0.189201 23 V 0.182558 -0.194502 24 V 0.209042 -0.223845 25 V 0.213400 -0.229219 26 V 0.218694 -0.234939 27 V 0.224101 -0.217990 28 V 0.228370 -0.225530 29 V 0.233949 -0.211891 30 V 0.237618 -0.187462 31 V 0.239422 -0.235680 32 V 0.241694 -0.235114 33 V 0.244122 -0.229719 34 V 0.246818 -0.202482 Total kinetic energy from orbitals=-2.116768233900D+01 Exact polarizability: 59.565 -0.003 39.690 2.185 -0.001 28.855 Approx polarizability: 42.262 -0.002 26.399 1.775 -0.001 20.192 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2178 -0.0993 -0.0242 0.0217 2.0635 2.6494 Low frequencies --- 119.4734 243.5991 343.3882 Diagonal vibrational polarizability: 3.6263348 1.9673874 6.5507999 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 -- 119.4734 243.5991 343.3882 Red. masses -- 1.7422 1.7375 1.8425 Frc consts -- 0.0147 0.0607 0.1280 IR Inten -- 0.8579 0.2420 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 2 6 -0.02 0.00 0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 3 1 -0.03 0.00 0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 4 1 -0.03 0.00 0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 5 6 0.02 0.01 -0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 6 1 0.30 0.02 -0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.16 7 1 -0.15 0.05 -0.38 0.05 -0.01 0.16 -0.13 0.12 -0.29 8 6 -0.01 -0.04 0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 9 1 -0.01 0.00 0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 10 1 -0.02 -0.21 0.06 -0.25 0.32 -0.12 0.01 -0.03 0.02 11 6 -0.01 0.04 0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 12 1 -0.02 0.21 0.06 0.25 0.32 0.12 -0.01 -0.03 -0.02 13 1 -0.01 0.00 0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 14 6 0.02 -0.01 -0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 15 1 -0.15 -0.05 -0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 16 1 0.30 -0.02 -0.24 0.12 -0.15 -0.08 -0.35 -0.07 0.16 4 5 6 A A A Frequencies -- 469.4794 480.1105 672.1304 Red. masses -- 2.7746 4.2408 1.7005 Frc consts -- 0.3603 0.5759 0.4526 IR Inten -- 7.2682 0.2504 43.5124 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 -0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 2 6 0.11 -0.10 -0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 3 1 0.03 0.14 -0.05 -0.12 -0.09 -0.25 0.01 0.14 0.31 4 1 0.03 -0.14 -0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 5 6 0.05 0.09 -0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 6 1 0.20 0.09 -0.08 0.32 0.07 0.03 -0.34 0.01 0.08 7 1 -0.04 -0.04 -0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 8 6 -0.14 0.16 0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 9 1 -0.05 0.13 -0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 10 1 -0.31 0.38 0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 11 6 -0.14 -0.16 0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 12 1 -0.31 -0.38 0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 13 1 -0.05 -0.13 -0.22 0.13 0.04 0.01 0.00 -0.09 0.27 14 6 0.05 -0.09 -0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 15 1 -0.04 0.04 -0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 16 1 0.20 -0.09 -0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 7 8 9 A A A Frequencies -- 764.0929 806.2163 918.5294 Red. masses -- 1.3113 1.3469 2.3139 Frc consts -- 0.4511 0.5158 1.1502 IR Inten -- 31.2458 6.5301 18.5567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 2 6 -0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 0.12 0.01 3 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 4 1 -0.05 0.07 0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 5 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 6 1 -0.13 0.11 0.05 0.33 0.10 -0.06 -0.01 -0.07 0.03 7 1 0.13 -0.08 0.11 -0.25 -0.02 -0.27 0.23 0.03 0.17 8 6 0.01 0.01 0.05 -0.01 -0.04 0.05 -0.09 0.13 -0.04 9 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 10 1 -0.15 0.16 0.04 -0.05 0.29 0.03 0.17 -0.21 -0.02 11 6 0.01 -0.01 0.05 0.01 -0.04 -0.06 -0.09 -0.13 -0.04 12 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 13 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 14 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 15 1 0.13 0.08 0.11 0.25 -0.03 0.27 0.23 -0.03 0.17 16 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 -0.01 0.06 0.03 10 11 12 A A A Frequencies -- 929.2425 942.4808 960.7235 Red. masses -- 1.6649 1.5035 1.9415 Frc consts -- 0.8470 0.7868 1.0558 IR Inten -- 5.9485 4.4276 0.6107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.06 -0.02 -0.01 0.08 0.00 -0.05 -0.11 2 6 -0.01 0.05 0.06 -0.02 0.01 0.08 0.00 -0.05 0.11 3 1 -0.05 0.06 0.48 0.00 0.00 -0.34 0.01 -0.09 0.54 4 1 0.05 0.06 -0.48 0.00 0.00 -0.34 -0.01 -0.09 -0.54 5 6 0.08 0.03 -0.03 0.03 0.00 -0.11 -0.09 -0.04 0.01 6 1 -0.05 0.20 0.04 -0.32 -0.10 0.03 0.02 0.12 -0.01 7 1 0.15 -0.03 0.09 0.22 0.03 0.22 -0.15 -0.23 -0.14 8 6 0.06 -0.10 0.03 0.02 -0.01 0.05 -0.07 0.10 0.05 9 1 0.11 -0.14 -0.29 0.13 0.01 -0.14 -0.15 0.05 0.12 10 1 -0.05 0.20 0.02 -0.34 -0.02 0.06 0.02 0.07 0.02 11 6 -0.07 -0.10 -0.03 0.02 0.01 0.05 0.07 0.10 -0.05 12 1 0.05 0.20 -0.02 -0.34 0.02 0.06 -0.02 0.07 -0.02 13 1 -0.11 -0.14 0.29 0.13 -0.01 -0.14 0.15 0.05 -0.12 14 6 -0.08 0.03 0.03 0.03 0.00 -0.11 0.09 -0.04 -0.01 15 1 -0.15 -0.03 -0.09 0.22 -0.03 0.22 0.15 -0.23 0.14 16 1 0.05 0.20 -0.04 -0.32 0.10 0.03 -0.02 0.12 0.01 13 14 15 A A A Frequencies -- 995.0587 1027.9025 1071.7188 Red. masses -- 1.9160 2.1202 2.0050 Frc consts -- 1.1177 1.3199 1.3568 IR Inten -- 15.7876 9.1548 0.9101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 2 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 3 1 -0.32 0.23 -0.03 0.24 0.01 -0.03 0.01 0.04 0.21 4 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 -0.02 0.04 -0.21 5 6 0.14 0.02 0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 6 1 0.04 0.03 0.03 0.04 -0.17 -0.01 0.29 -0.33 -0.05 7 1 0.15 0.01 0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 8 6 -0.05 -0.10 -0.02 -0.06 0.02 0.03 0.02 -0.02 -0.12 9 1 -0.41 -0.30 -0.05 -0.36 -0.17 0.09 0.01 0.04 0.13 10 1 0.04 0.05 -0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 11 6 -0.05 0.10 -0.02 0.06 0.02 -0.03 -0.02 -0.02 0.12 12 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 13 1 -0.41 0.30 -0.05 0.35 -0.17 -0.09 -0.01 0.04 -0.13 14 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 15 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 16 1 0.04 -0.03 0.03 -0.04 -0.17 0.01 -0.29 -0.33 0.05 16 17 18 A A A Frequencies -- 1108.9431 1122.2685 1156.1591 Red. masses -- 1.1194 1.2306 1.1448 Frc consts -- 0.8111 0.9132 0.9016 IR Inten -- 4.2404 1.7808 0.9625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 -0.01 0.00 -0.01 -0.03 0.03 0.01 2 6 0.00 -0.02 -0.05 0.01 0.00 0.01 -0.03 -0.03 0.01 3 1 -0.09 0.06 0.11 0.14 -0.10 0.01 -0.23 0.14 -0.02 4 1 -0.09 -0.06 0.11 -0.14 -0.10 -0.01 -0.23 -0.14 -0.02 5 6 0.02 -0.01 0.04 -0.04 -0.03 -0.05 0.03 -0.05 0.03 6 1 0.08 -0.46 -0.05 -0.09 -0.17 -0.04 0.10 0.05 0.01 7 1 -0.03 0.35 0.02 -0.02 0.37 0.04 0.01 -0.48 -0.07 8 6 -0.01 -0.01 0.00 0.07 0.02 0.02 0.00 0.01 -0.03 9 1 0.13 0.07 -0.01 -0.32 -0.22 -0.03 0.28 0.16 -0.02 10 1 -0.26 -0.18 0.02 0.27 0.24 -0.01 -0.17 -0.19 -0.01 11 6 -0.01 0.01 0.00 -0.07 0.02 -0.02 0.00 -0.01 -0.03 12 1 -0.26 0.18 0.02 -0.27 0.23 0.01 -0.17 0.19 -0.01 13 1 0.13 -0.07 -0.01 0.32 -0.22 0.03 0.28 -0.16 -0.02 14 6 0.02 0.01 0.04 0.04 -0.03 0.05 0.03 0.05 0.03 15 1 -0.03 -0.35 0.02 0.02 0.37 -0.04 0.01 0.48 -0.07 16 1 0.08 0.46 -0.05 0.09 -0.17 0.04 0.10 -0.05 0.01 19 20 21 A A A Frequencies -- 1168.8143 1184.5289 1193.3582 Red. masses -- 1.2397 1.4377 1.3886 Frc consts -- 0.9978 1.1886 1.1651 IR Inten -- 0.1102 1.4628 0.1885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 0.00 -0.02 0.02 -0.04 0.01 2 6 -0.01 0.02 0.01 0.00 0.00 0.02 0.02 0.04 0.01 3 1 0.34 -0.20 0.03 -0.32 0.20 0.00 0.17 -0.11 0.01 4 1 -0.34 -0.20 -0.03 0.32 0.20 0.00 0.17 0.11 0.01 5 6 -0.01 -0.05 -0.02 0.01 0.03 -0.01 0.02 0.07 0.05 6 1 0.02 -0.26 -0.04 -0.07 -0.49 -0.04 0.04 0.46 0.08 7 1 0.03 0.01 0.04 0.01 0.16 0.04 -0.03 0.17 -0.01 8 6 0.05 0.04 0.05 -0.08 -0.01 0.11 -0.03 -0.06 -0.06 9 1 0.42 0.23 -0.07 -0.03 -0.04 -0.04 0.07 0.02 -0.04 10 1 -0.15 0.04 0.06 -0.22 0.04 0.09 -0.36 -0.25 -0.02 11 6 -0.05 0.04 -0.05 0.08 -0.01 -0.11 -0.03 0.06 -0.06 12 1 0.15 0.04 -0.06 0.22 0.04 -0.09 -0.36 0.25 -0.02 13 1 -0.42 0.23 0.07 0.03 -0.04 0.04 0.07 -0.02 -0.04 14 6 0.01 -0.05 0.02 -0.01 0.03 0.01 0.02 -0.07 0.05 15 1 -0.03 0.01 -0.04 -0.01 0.16 -0.04 -0.03 -0.17 -0.01 16 1 -0.02 -0.26 0.04 0.07 -0.49 0.04 0.04 -0.46 0.08 22 23 24 A A A Frequencies -- 1226.0506 1268.1882 1269.7565 Red. masses -- 1.0651 1.0977 1.1219 Frc consts -- 0.9433 1.0401 1.0657 IR Inten -- 0.9948 58.6781 0.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.23 -0.15 0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 4 1 -0.23 -0.15 -0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 5 6 0.02 0.00 0.01 0.06 -0.01 0.02 -0.07 0.00 -0.02 6 1 -0.03 0.23 0.06 -0.46 -0.03 0.18 0.45 0.04 -0.18 7 1 -0.01 0.31 0.03 -0.26 0.04 -0.41 0.25 -0.04 0.41 8 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 9 1 -0.18 -0.10 0.02 0.01 0.03 0.08 -0.07 -0.03 0.07 10 1 -0.43 -0.20 0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 11 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.43 -0.20 -0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 13 1 0.18 -0.10 -0.02 0.01 -0.03 0.08 0.07 -0.03 -0.07 14 6 -0.02 0.00 -0.01 0.06 0.01 0.02 0.07 0.00 0.02 15 1 0.01 0.31 -0.03 -0.26 -0.04 -0.42 -0.25 -0.04 -0.40 16 1 0.03 0.23 -0.06 -0.46 0.03 0.18 -0.45 0.04 0.18 25 26 27 A A A Frequencies -- 1283.6242 1289.0152 1293.2743 Red. masses -- 2.0737 1.1010 1.2385 Frc consts -- 2.0131 1.0779 1.2205 IR Inten -- 0.0453 19.4111 8.7829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 2 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 3 1 0.38 -0.26 0.03 -0.02 0.02 0.00 0.01 0.00 0.00 4 1 -0.38 -0.26 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 5 6 0.03 0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 6 1 0.07 -0.04 -0.04 -0.07 -0.02 0.02 -0.06 0.10 0.04 7 1 0.10 0.09 0.12 -0.04 -0.02 -0.07 -0.03 0.10 -0.04 8 6 -0.17 -0.08 0.00 0.03 -0.04 -0.04 0.00 0.08 0.03 9 1 0.09 0.10 0.11 -0.04 0.10 0.48 -0.11 -0.15 -0.41 10 1 0.33 0.25 -0.05 -0.27 0.41 -0.01 0.17 -0.48 0.02 11 6 0.17 -0.08 0.00 -0.03 -0.04 0.04 0.00 -0.08 0.03 12 1 -0.33 0.25 0.05 0.27 0.41 0.01 0.17 0.48 0.02 13 1 -0.09 0.10 -0.11 0.04 0.10 -0.48 -0.11 0.15 -0.41 14 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 15 1 -0.10 0.09 -0.12 0.04 -0.02 0.07 -0.03 -0.10 -0.04 16 1 -0.07 -0.04 0.04 0.07 -0.02 -0.02 -0.06 -0.10 0.04 28 29 30 A A A Frequencies -- 1308.2063 1323.8431 1344.8508 Red. masses -- 1.8271 1.2996 1.7430 Frc consts -- 1.8423 1.3420 1.8574 IR Inten -- 11.5937 4.0161 25.1611 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 2 6 0.01 0.06 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 3 1 0.05 -0.06 0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 4 1 0.05 0.06 0.01 0.35 0.22 0.03 -0.21 -0.17 -0.02 5 6 0.02 0.14 0.01 0.01 0.07 0.02 -0.02 0.15 0.02 6 1 -0.05 -0.26 -0.02 0.00 -0.24 -0.02 -0.02 -0.31 -0.03 7 1 0.01 -0.21 -0.05 -0.01 -0.32 -0.06 -0.03 -0.39 -0.09 8 6 -0.08 -0.08 0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 9 1 0.28 0.04 -0.34 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 10 1 0.37 -0.07 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 11 6 -0.08 0.08 0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 12 1 0.37 0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 13 1 0.28 -0.04 -0.34 -0.27 0.15 0.04 0.24 -0.19 0.06 14 6 0.02 -0.14 0.01 0.01 -0.07 0.02 0.02 0.15 -0.02 15 1 0.01 0.21 -0.05 0.00 0.32 -0.06 0.03 -0.39 0.09 16 1 -0.05 0.26 -0.02 0.00 0.24 -0.02 0.02 -0.31 0.03 31 32 33 A A A Frequencies -- 1354.3534 1801.0771 2663.6131 Red. masses -- 2.0037 9.2581 1.0776 Frc consts -- 2.1654 17.6945 4.5044 IR Inten -- 1.0923 0.6448 1.3225 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 2 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 3 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 4 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 5 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 6 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.15 -0.05 0.37 7 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 -0.29 -0.03 0.18 8 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 9 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 10 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.37 11 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 12 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.37 13 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 14 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 15 1 -0.05 0.13 -0.05 0.02 0.19 0.06 0.29 -0.03 -0.18 16 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.15 -0.05 -0.38 34 35 36 A A A Frequencies -- 2665.5708 2677.9595 2686.5227 Red. masses -- 1.0803 1.0863 1.0898 Frc consts -- 4.5223 4.5899 4.6341 IR Inten -- 26.3117 10.2599 78.0949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 4 1 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 5 6 -0.01 -0.01 0.05 0.01 0.01 -0.04 -0.01 -0.01 0.02 6 1 -0.18 0.06 -0.44 0.12 -0.04 0.29 -0.08 0.02 -0.18 7 1 0.35 0.03 -0.21 -0.28 -0.03 0.18 0.21 0.02 -0.13 8 6 -0.01 0.01 -0.02 -0.01 0.02 -0.04 0.02 -0.03 0.04 9 1 0.10 -0.17 0.04 0.18 -0.30 0.08 -0.25 0.42 -0.11 10 1 0.01 0.01 0.24 0.02 0.03 0.39 -0.02 -0.03 -0.39 11 6 -0.01 -0.01 -0.02 0.01 0.02 0.04 0.02 0.03 0.04 12 1 0.01 -0.01 0.23 -0.02 0.03 -0.39 -0.02 0.03 -0.39 13 1 0.10 0.17 0.04 -0.18 -0.30 -0.08 -0.25 -0.42 -0.11 14 6 -0.01 0.01 0.05 -0.01 0.01 0.04 -0.01 0.01 0.02 15 1 0.35 -0.03 -0.21 0.28 -0.03 -0.18 0.21 -0.02 -0.13 16 1 -0.18 -0.06 -0.44 -0.12 -0.04 -0.29 -0.08 -0.02 -0.18 37 38 39 A A A Frequencies -- 2738.6521 2740.0881 2743.6926 Red. masses -- 1.0475 1.0491 1.0447 Frc consts -- 4.6287 4.6407 4.6335 IR Inten -- 57.4929 2.4765 25.4621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.04 -0.06 0.00 0.06 0.09 0.00 -0.01 -0.02 0.00 4 1 -0.04 0.06 0.00 -0.06 0.09 0.00 0.01 -0.02 0.00 5 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 6 1 0.15 -0.06 0.44 -0.15 0.06 -0.45 -0.01 0.00 -0.04 7 1 0.41 0.05 -0.30 -0.41 -0.05 0.30 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.02 9 1 0.05 -0.09 0.03 -0.02 0.03 -0.01 0.27 -0.44 0.15 10 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 -0.46 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 -0.02 12 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 0.46 13 1 0.05 0.09 0.03 0.02 0.03 0.01 -0.27 -0.44 -0.15 14 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 15 1 0.41 -0.05 -0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 16 1 0.15 0.06 0.44 0.15 0.06 0.44 0.01 0.00 0.04 40 41 42 A A A Frequencies -- 2745.7522 2747.6474 2759.5227 Red. masses -- 1.0664 1.0550 1.0771 Frc consts -- 4.7369 4.6928 4.8325 IR Inten -- 83.6856 25.2943 48.8921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 3 1 0.36 0.57 0.02 0.11 0.17 0.01 0.37 0.59 0.03 4 1 0.36 -0.57 0.02 0.11 -0.17 0.01 -0.37 0.59 -0.03 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 7 1 0.04 0.00 -0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 8 6 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 9 1 0.07 -0.11 0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 10 1 -0.01 0.00 -0.16 0.04 0.01 0.51 0.00 0.00 -0.02 11 6 -0.01 -0.01 0.01 0.02 0.02 -0.03 0.00 0.00 0.00 12 1 -0.01 0.00 -0.16 0.04 -0.01 0.51 0.00 0.00 0.02 13 1 0.07 0.11 0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 15 1 0.04 0.00 -0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 16 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.08453 397.39379 709.22215 X 1.00000 -0.00008 0.00247 Y 0.00008 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71108 4.54144 2.54468 Zero-point vibrational energy 356543.9 (Joules/Mol) 85.21603 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.90 350.48 494.06 675.48 690.77 (Kelvin) 967.04 1099.36 1159.96 1321.56 1336.97 1356.02 1382.27 1431.67 1478.92 1541.96 1595.52 1614.69 1663.45 1681.66 1704.27 1716.97 1764.01 1824.64 1826.89 1846.85 1854.60 1860.73 1882.21 1904.71 1934.94 1948.61 2591.34 3832.34 3835.16 3852.98 3865.30 3940.30 3942.37 3947.56 3950.52 3953.25 3970.33 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106834 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.943 9.627 Vibration 1 0.609 1.933 3.109 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.723954D-49 -49.140289 -113.149697 Total V=0 0.210581D+14 13.323419 30.678307 Vib (Bot) 0.210581D-61 -61.676582 -142.015578 Vib (Bot) 1 0.171069D+01 0.233172 0.536899 Vib (Bot) 2 0.803604D+00 -0.094958 -0.218648 Vib (Bot) 3 0.539582D+00 -0.267943 -0.616961 Vib (Bot) 4 0.359437D+00 -0.444377 -1.023217 Vib (Bot) 5 0.348317D+00 -0.458025 -1.054641 Vib (V=0) 0.612529D+01 0.787127 1.812426 Vib (V=0) 1 0.228227D+01 0.358366 0.825169 Vib (V=0) 2 0.144646D+01 0.160305 0.369117 Vib (V=0) 3 0.123563D+01 0.091888 0.211579 Vib (V=0) 4 0.111579D+01 0.047582 0.109561 Vib (V=0) 5 0.110936D+01 0.045074 0.103787 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117624D+06 5.070495 11.675247 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000140 -0.000000705 0.000006268 2 6 0.000000067 0.000000642 -0.000006496 3 1 0.000004549 -0.000007188 0.000016140 4 1 0.000008573 -0.000000394 -0.000015096 5 6 -0.000014363 -0.000011364 0.000028293 6 1 0.000003387 0.000009101 -0.000010033 7 1 -0.000001615 0.000000205 -0.000011960 8 6 0.000001846 0.000009534 -0.000064528 9 1 0.000016856 0.000003361 0.000009492 10 1 -0.000008567 -0.000000323 0.000038784 11 6 -0.000007495 -0.000006790 0.000063998 12 1 -0.000004050 0.000008657 -0.000038718 13 1 0.000005216 -0.000016633 -0.000008563 14 6 0.000002236 0.000017561 -0.000027600 15 1 -0.000000935 0.000000537 0.000010519 16 1 -0.000005565 -0.000006200 0.000009502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064528 RMS 0.000018216 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038837 RMS 0.000008280 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 --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02777 0.03062 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03962 0.04496 0.05970 0.06624 Eigenvalues --- 0.06832 0.07626 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14153 0.15158 Eigenvalues --- 0.15896 0.24479 0.24781 0.25342 0.25396 Eigenvalues --- 0.25455 0.25484 0.25957 0.27120 0.27344 Eigenvalues --- 0.27976 0.32130 0.36332 0.36530 0.38197 Eigenvalues --- 0.43746 0.71697 Angle between quadratic step and forces= 64.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044335 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52650 -0.00001 0.00000 -0.00001 -0.00001 2.52649 R2 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05698 R3 2.83620 -0.00001 0.00000 -0.00002 -0.00002 2.83618 R4 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05698 R5 2.83620 -0.00001 0.00000 -0.00002 -0.00002 2.83618 R6 2.09859 -0.00001 0.00000 -0.00008 -0.00008 2.09851 R7 2.09351 0.00001 0.00000 0.00008 0.00008 2.09358 R8 2.90476 0.00000 0.00000 0.00004 0.00004 2.90481 R9 2.08759 0.00002 0.00000 0.00006 0.00006 2.08765 R10 2.09219 -0.00004 0.00000 -0.00017 -0.00017 2.09202 R11 2.89994 0.00002 0.00000 0.00007 0.00007 2.90000 R12 2.09218 -0.00004 0.00000 -0.00016 -0.00016 2.09202 R13 2.08759 0.00002 0.00000 0.00006 0.00006 2.08765 R14 2.90477 0.00000 0.00000 0.00003 0.00003 2.90481 R15 2.09352 0.00001 0.00000 0.00006 0.00006 2.09358 R16 2.09859 -0.00001 0.00000 -0.00008 -0.00008 2.09851 A1 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A2 2.15379 0.00000 0.00000 0.00005 0.00005 2.15385 A3 2.00588 0.00000 0.00000 -0.00005 -0.00005 2.00583 A4 2.12338 0.00000 0.00000 0.00002 0.00002 2.12340 A5 2.15384 0.00000 0.00000 0.00001 0.00001 2.15385 A6 2.00585 0.00000 0.00000 -0.00002 -0.00002 2.00583 A7 1.89530 0.00000 0.00000 0.00023 0.00023 1.89553 A8 1.92076 -0.00001 0.00000 -0.00023 -0.00023 1.92053 A9 1.96370 0.00000 0.00000 0.00003 0.00003 1.96373 A10 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A11 1.91670 0.00000 0.00000 0.00014 0.00014 1.91684 A12 1.91476 0.00000 0.00000 -0.00016 -0.00016 1.91460 A13 1.92152 0.00000 0.00000 -0.00004 -0.00004 1.92148 A14 1.91183 0.00000 0.00000 0.00001 0.00001 1.91183 A15 1.93527 -0.00001 0.00000 -0.00006 -0.00006 1.93521 A16 1.85587 0.00000 0.00000 0.00013 0.00013 1.85599 A17 1.92464 0.00001 0.00000 0.00001 0.00001 1.92465 A18 1.91306 0.00000 0.00000 -0.00004 -0.00004 1.91302 A19 1.91306 0.00000 0.00000 -0.00004 -0.00004 1.91302 A20 1.92462 0.00001 0.00000 0.00003 0.00003 1.92465 A21 1.93531 -0.00001 0.00000 -0.00010 -0.00010 1.93521 A22 1.85586 0.00000 0.00000 0.00014 0.00014 1.85599 A23 1.91183 0.00000 0.00000 0.00001 0.00001 1.91183 A24 1.92150 0.00000 0.00000 -0.00002 -0.00002 1.92148 A25 1.96379 0.00000 0.00000 -0.00006 -0.00006 1.96373 A26 1.92071 -0.00001 0.00000 -0.00017 -0.00017 1.92053 A27 1.89530 0.00000 0.00000 0.00023 0.00023 1.89553 A28 1.91472 0.00000 0.00000 -0.00013 -0.00013 1.91460 A29 1.91670 0.00000 0.00000 0.00014 0.00014 1.91684 A30 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 D1 0.00766 0.00001 0.00000 0.00080 0.00080 0.00846 D2 3.13193 0.00001 0.00000 0.00104 0.00104 3.13297 D3 3.13195 0.00001 0.00000 0.00102 0.00102 3.13297 D4 -0.02696 0.00001 0.00000 0.00126 0.00126 -0.02570 D5 -1.84643 -0.00001 0.00000 -0.00144 -0.00144 -1.84788 D6 2.42008 -0.00001 0.00000 -0.00143 -0.00143 2.41865 D7 0.27901 0.00000 0.00000 -0.00109 -0.00109 0.27793 D8 1.27892 -0.00001 0.00000 -0.00124 -0.00124 1.27768 D9 -0.73775 -0.00001 0.00000 -0.00123 -0.00123 -0.73898 D10 -2.87882 0.00000 0.00000 -0.00088 -0.00088 -2.87970 D11 0.27847 0.00000 0.00000 -0.00054 -0.00054 0.27793 D12 2.41952 -0.00001 0.00000 -0.00087 -0.00087 2.41865 D13 -1.84703 -0.00001 0.00000 -0.00084 -0.00084 -1.84788 D14 -2.87938 0.00000 0.00000 -0.00032 -0.00032 -2.87970 D15 -0.73834 -0.00001 0.00000 -0.00065 -0.00065 -0.73898 D16 1.27830 -0.00001 0.00000 -0.00062 -0.00062 1.27768 D17 -2.90668 0.00000 0.00000 0.00037 0.00037 -2.90632 D18 1.34164 -0.00001 0.00000 0.00023 0.00023 1.34187 D19 -0.77199 0.00000 0.00000 0.00031 0.00031 -0.77168 D20 -0.79344 0.00000 0.00000 0.00078 0.00078 -0.79266 D21 -2.82830 0.00000 0.00000 0.00065 0.00065 -2.82766 D22 1.34125 0.00000 0.00000 0.00073 0.00073 1.34198 D23 1.23207 0.00000 0.00000 0.00075 0.00075 1.23282 D24 -0.80280 0.00000 0.00000 0.00062 0.00062 -0.80218 D25 -2.91643 0.00000 0.00000 0.00070 0.00070 -2.91573 D26 -1.07795 0.00000 0.00000 0.00037 0.00037 -1.07759 D27 -3.11534 0.00000 0.00000 0.00021 0.00021 -3.11513 D28 1.03498 0.00000 0.00000 0.00028 0.00028 1.03526 D29 1.05492 0.00000 0.00000 0.00028 0.00028 1.05520 D30 -0.98247 0.00000 0.00000 0.00012 0.00012 -0.98234 D31 -3.11533 0.00000 0.00000 0.00020 0.00020 -3.11513 D32 3.09233 0.00001 0.00000 0.00042 0.00042 3.09275 D33 1.05494 0.00000 0.00000 0.00026 0.00026 1.05520 D34 -1.07792 0.00000 0.00000 0.00034 0.00034 -1.07759 D35 -0.77147 0.00000 0.00000 -0.00021 -0.00021 -0.77168 D36 -2.91588 0.00000 0.00000 0.00015 0.00015 -2.91573 D37 1.34183 0.00000 0.00000 0.00015 0.00015 1.34198 D38 1.34219 -0.00001 0.00000 -0.00032 -0.00032 1.34187 D39 -0.80222 0.00000 0.00000 0.00004 0.00004 -0.80218 D40 -2.82770 0.00000 0.00000 0.00004 0.00004 -2.82766 D41 -2.90615 0.00000 0.00000 -0.00016 -0.00016 -2.90631 D42 1.23263 0.00000 0.00000 0.00019 0.00019 1.23282 D43 -0.79285 0.00000 0.00000 0.00019 0.00019 -0.79266 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002640 0.001800 NO RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-7.564371D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C6H10|SJH115|20-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.2075896752,2.1332550291,0.0787903703|C,-0.87 12139257,0.9837323707,-0.0814680546|H,-0.7265460406,3.08743517,0.15015 66458|H,-1.9569558881,0.9561428556,-0.1541234893|C,1.2864597752,2.2154 626638,0.1954600738|H,1.5480769023,2.4215919264,1.2548641569|H,1.66584 19259,3.0792615211,-0.3852475862|C,1.9850471925,0.9288900409,-0.273038 9092|H,3.0420866872,0.9324971672,0.0479331837|H,1.9957807409,0.8952661 84,-1.379612906|C,1.2677583779,-0.3129790634,0.2730319228|H,1.30151190 96,-0.3050444426,1.3796243279|H,1.7933327009,-1.2303525366,-0.04723640 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 09:34:32 2018.