Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9468. 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 19-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\exercise (2)\631G cyclohex.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 1.27204 0.72656 0.08027 C 1.27045 -0.7293 -0.08024 C 0.11936 -1.41916 -0.04891 C -1.20301 -0.74656 0.18445 C -1.20133 0.74918 -0.18443 C 0.12254 1.41887 0.04888 H 2.23691 1.20599 0.2257 H 2.2343 -1.2108 -0.22572 H 0.08491 -2.49984 -0.15932 H -2.00305 -1.26395 -0.37984 H -1.46087 0.86784 -1.25942 H 0.09051 2.49963 0.15925 H -2.00014 1.26836 0.3798 H -1.4629 -0.86477 1.25938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3422 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5405 estimate D2E/DX2 ! ! R9 R(4,10) 1.1073 estimate D2E/DX2 ! ! R10 R(4,14) 1.1122 estimate D2E/DX2 ! ! R11 R(5,6) 1.5019 estimate D2E/DX2 ! ! R12 R(5,11) 1.1122 estimate D2E/DX2 ! ! R13 R(5,13) 1.1072 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.61 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.997 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3929 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6099 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9952 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.3947 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9056 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.399 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6695 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3696 estimate D2E/DX2 ! ! A11 A(3,4,10) 110.3483 estimate D2E/DX2 ! ! A12 A(3,4,14) 107.9584 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4157 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.564 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.9039 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3723 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.5577 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.4183 estimate D2E/DX2 ! ! A19 A(6,5,11) 107.9548 estimate D2E/DX2 ! ! A20 A(6,5,13) 110.346 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.9111 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9072 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.3957 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -10.6197 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 169.242 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 169.2482 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -10.8902 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.5817 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.649 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 178.5577 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.4904 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.5871 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.652 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 178.559 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.494 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 23.4101 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 146.5364 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -98.1587 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -158.4026 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -35.2764 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 80.0286 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -32.6266 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 88.0313 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -156.2655 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -156.2647 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -35.6067 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 80.0964 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 88.0387 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -151.3034 estimate D2E/DX2 ! ! D27 D(14,4,5,13) -35.6002 estimate D2E/DX2 ! ! D28 D(4,5,6,1) 23.4059 estimate D2E/DX2 ! ! D29 D(4,5,6,12) -158.4046 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -98.154 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 80.0354 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 146.5357 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -35.2748 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272037 0.726562 0.080272 2 6 0 1.270453 -0.729304 -0.080240 3 6 0 0.119364 -1.419157 -0.048906 4 6 0 -1.203008 -0.746560 0.184447 5 6 0 -1.201334 0.749175 -0.184425 6 6 0 0.122543 1.418874 0.048880 7 1 0 2.236905 1.205991 0.225698 8 1 0 2.234304 -1.210804 -0.225721 9 1 0 0.084910 -2.499843 -0.159315 10 1 0 -2.003045 -1.263951 -0.379835 11 1 0 -1.460873 0.867835 -1.259420 12 1 0 0.090508 2.499634 0.159245 13 1 0 -2.000138 1.268364 0.379802 14 1 0 -1.462904 -0.864765 1.259380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464689 0.000000 3 C 2.439150 1.342343 0.000000 4 C 2.882150 2.487643 1.501835 0.000000 5 C 2.487597 2.882097 2.542493 1.540549 0.000000 6 C 1.342244 2.439065 2.839717 2.542552 1.501858 7 H 1.087185 2.184718 3.383901 3.955649 3.492616 8 H 2.184714 1.087205 2.132521 3.492689 3.955608 9 H 3.446210 2.132270 1.086858 2.202477 3.494449 10 H 3.860052 3.330374 2.153653 1.107324 2.175684 11 H 3.046889 3.376605 3.031967 2.181173 1.112230 12 H 2.132143 3.446109 3.924421 3.494509 2.202515 13 H 3.330225 3.859933 3.449471 2.175660 1.107248 14 H 3.376762 3.046994 2.126625 1.112205 2.181237 6 7 8 9 10 6 C 0.000000 7 H 2.132395 0.000000 8 H 3.383807 2.458594 0.000000 9 H 3.924424 4.302618 2.507175 0.000000 10 H 3.449561 4.944134 4.240484 2.436312 0.000000 11 H 2.126617 3.999186 4.363898 3.865350 2.368994 12 H 1.086853 2.506980 4.302489 5.009619 4.340293 13 H 2.153587 4.240303 4.944030 4.340214 2.643800 14 H 3.032154 4.364071 3.999327 2.661185 1.771476 11 12 13 14 11 H 0.000000 12 H 2.661233 0.000000 13 H 1.771519 2.436282 0.000000 14 H 3.057165 3.865562 2.369075 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272034 -0.726568 -0.080272 2 6 0 1.270456 0.729298 0.080240 3 6 0 0.119370 1.419156 0.048906 4 6 0 -1.203005 0.746565 -0.184447 5 6 0 -1.201337 -0.749170 0.184425 6 6 0 0.122537 -1.418875 -0.048880 7 1 0 2.236900 -1.206001 -0.225698 8 1 0 2.234310 1.210794 0.225721 9 1 0 0.084921 2.499843 0.159315 10 1 0 -2.003039 1.263960 0.379835 11 1 0 -1.460877 -0.867828 1.259420 12 1 0 0.090497 -2.499634 -0.159245 13 1 0 -2.000144 -1.268355 -0.379802 14 1 0 -1.462900 0.864772 -1.259380 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832842 5.0086872 2.6462311 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.403795479215 -1.373014028711 -0.151692010242 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.403795479215 -1.373014028711 -0.151692010242 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.403795479215 -1.373014028711 -0.151692010242 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.403795479215 -1.373014028711 -0.151692010242 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.400814597464 1.378174010981 0.151631710799 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.400814597464 1.378174010981 0.151631710799 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.400814597464 1.378174010981 0.151631710799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.400814597464 1.378174010981 0.151631710799 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.225577529631 2.681817092189 0.092419032152 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.225577529631 2.681817092189 0.092419032152 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.225577529631 2.681817092189 0.092419032152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.225577529631 2.681817092189 0.092419032152 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.273349145361 1.410804267765 -0.348554230136 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.273349145361 1.410804267765 -0.348554230136 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.273349145361 1.410804267765 -0.348554230136 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.273349145361 1.410804267765 -0.348554230136 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.270198529049 -1.415725263886 0.348512827954 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.270198529049 -1.415725263886 0.348512827954 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.270198529049 -1.415725263886 0.348512827954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.270198529049 -1.415725263886 0.348512827954 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.231560710102 -2.681284281569 -0.092369727479 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.231560710102 -2.681284281569 -0.092369727479 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.231560710102 -2.681284281569 -0.092369727479 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.231560710102 -2.681284281569 -0.092369727479 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.227127655521 -2.279011786358 -0.426507322843 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.227127655521 -2.279011786358 -0.426507322843 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.222233136116 2.288068905156 0.426550958338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.222233136116 2.288068905156 0.426550958338 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.160478142931 4.724017962317 0.301061804757 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.160478142931 4.724017962317 0.301061804757 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.785195548969 2.388538399927 0.717784211581 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.785195548969 2.388538399927 0.717784211581 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.760657174129 -1.639957948326 2.379958972175 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.760657174129 -1.639957948326 2.379958972175 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.171014095321 -4.723624423097 -0.300929352135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.171014095321 -4.723624423097 -0.300929352135 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.779723760808 -2.396843457071 -0.717721678826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.779723760808 -2.396843457071 -0.717721678826 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.764480397996 1.634181566838 -2.379883211337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.764480397996 1.634181566838 -2.379883211337 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3720471485 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417420000 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18634 -10.18614 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83032 -0.73572 -0.73537 -0.61220 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47830 -0.44086 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38389 -0.36355 -0.32906 -0.31186 Alpha occ. eigenvalues -- -0.30071 -0.20324 Alpha virt. eigenvalues -- -0.01722 0.08836 0.09758 0.13412 0.13699 Alpha virt. eigenvalues -- 0.14993 0.16857 0.17483 0.19442 0.21598 Alpha virt. eigenvalues -- 0.23695 0.26271 0.26641 0.34699 0.42523 Alpha virt. eigenvalues -- 0.48708 0.50167 0.52890 0.54720 0.58424 Alpha virt. eigenvalues -- 0.58821 0.60856 0.61079 0.63699 0.64827 Alpha virt. eigenvalues -- 0.65613 0.66086 0.71686 0.73289 0.76721 Alpha virt. eigenvalues -- 0.83290 0.85242 0.85694 0.86747 0.87675 Alpha virt. eigenvalues -- 0.90706 0.91010 0.93845 0.94473 0.96799 Alpha virt. eigenvalues -- 1.04691 1.06102 1.07651 1.16835 1.23543 Alpha virt. eigenvalues -- 1.34784 1.36545 1.41156 1.49504 1.51540 Alpha virt. eigenvalues -- 1.58295 1.62076 1.72412 1.75265 1.85144 Alpha virt. eigenvalues -- 1.87246 1.87524 1.93266 1.96228 2.00914 Alpha virt. eigenvalues -- 2.04289 2.06401 2.16612 2.19658 2.21794 Alpha virt. eigenvalues -- 2.23965 2.33842 2.36165 2.39474 2.51278 Alpha virt. eigenvalues -- 2.54006 2.56766 2.61868 2.67865 2.69141 Alpha virt. eigenvalues -- 2.74919 2.96035 3.20051 4.09489 4.16570 Alpha virt. eigenvalues -- 4.17127 4.36365 4.39083 4.62034 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18634 -10.18614 -10.18067 -10.18066 -10.17819 1 1 C 1S 0.00047 0.00100 0.03039 0.15404 0.67587 2 2S -0.00012 0.00018 0.00135 0.00706 0.03358 3 2PX 0.00011 0.00000 0.00005 0.00034 -0.00009 4 2PY -0.00001 0.00004 -0.00008 0.00018 -0.00008 5 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 6 3S 0.00041 -0.00280 -0.00030 0.00417 -0.00779 7 3PX -0.00015 0.00131 0.00018 -0.00285 0.00120 8 3PY -0.00033 -0.00148 -0.00008 -0.00030 0.00077 9 3PZ 0.00000 -0.00014 0.00004 0.00024 -0.00009 10 4XX 0.00000 0.00005 -0.00031 -0.00170 -0.00636 11 4YY 0.00002 0.00002 -0.00035 -0.00173 -0.00666 12 4ZZ -0.00010 0.00005 -0.00035 -0.00166 -0.00661 13 4XY 0.00004 0.00001 -0.00005 -0.00004 0.00006 14 4XZ -0.00001 -0.00002 0.00001 -0.00001 -0.00004 15 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 16 2 C 1S 0.00050 -0.00099 0.15657 -0.01190 0.70777 17 2S -0.00012 -0.00018 0.00716 -0.00059 0.03519 18 2PX 0.00011 0.00000 0.00034 -0.00004 -0.00010 19 2PY 0.00001 0.00004 -0.00015 0.00013 0.00007 20 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00000 21 3S 0.00035 0.00280 0.00393 -0.00141 -0.00861 22 3PX -0.00012 -0.00131 -0.00270 0.00093 0.00139 23 3PY 0.00036 -0.00147 0.00031 0.00000 -0.00062 24 3PZ 0.00001 -0.00014 -0.00025 0.00002 0.00011 25 4XX 0.00000 -0.00005 -0.00172 0.00015 -0.00664 26 4YY 0.00002 -0.00002 -0.00176 0.00013 -0.00694 27 4ZZ -0.00010 -0.00005 -0.00169 0.00011 -0.00691 28 4XY -0.00004 0.00001 0.00006 0.00004 -0.00007 29 4XZ 0.00001 -0.00002 0.00001 -0.00001 0.00004 30 4YZ 0.00001 -0.00001 -0.00001 0.00000 -0.00002 31 3 C 1S 0.01580 -0.01640 0.97076 -0.13398 -0.12012 32 2S 0.00051 -0.00063 0.04833 -0.00674 -0.00646 33 2PX 0.00015 -0.00007 -0.00016 0.00004 -0.00021 34 2PY 0.00014 0.00000 -0.00015 0.00004 0.00021 35 2PZ 0.00000 -0.00003 -0.00004 0.00002 0.00002 36 3S 0.00318 -0.00512 -0.01501 0.00288 0.00544 37 3PX -0.00194 0.00165 0.00012 0.00001 0.00120 38 3PY -0.00126 0.00215 0.00250 -0.00067 -0.00162 39 3PZ -0.00025 0.00037 0.00036 0.00001 -0.00010 40 4XX -0.00044 0.00041 -0.00898 0.00128 0.00092 41 4YY -0.00023 0.00027 -0.00909 0.00125 0.00100 42 4ZZ -0.00033 0.00025 -0.00934 0.00125 0.00102 43 4XY -0.00008 0.00011 -0.00015 0.00001 0.00002 44 4XZ -0.00003 0.00005 0.00003 -0.00002 -0.00001 45 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 46 4 C 1S 0.70922 -0.69474 -0.02259 0.00379 0.00217 47 2S 0.03563 -0.03542 -0.00136 0.00014 0.00007 48 2PX 0.00006 -0.00004 -0.00023 -0.00003 -0.00004 49 2PY 0.00004 0.00005 -0.00004 0.00011 -0.00001 50 2PZ -0.00003 -0.00003 -0.00007 0.00010 0.00002 51 3S -0.01099 0.01899 0.00431 -0.00132 -0.00070 52 3PX -0.00094 0.00149 0.00216 -0.00032 -0.00029 53 3PY -0.00116 -0.00225 0.00017 -0.00007 0.00002 54 3PZ 0.00015 0.00088 0.00032 -0.00066 -0.00014 55 4XX -0.00649 0.00614 -0.00012 0.00001 0.00004 56 4YY -0.00669 0.00597 -0.00004 0.00000 0.00002 57 4ZZ -0.00641 0.00607 0.00012 -0.00006 -0.00004 58 4XY -0.00003 -0.00001 -0.00019 0.00001 0.00004 59 4XZ -0.00002 0.00006 -0.00005 -0.00001 0.00002 60 4YZ 0.00009 0.00002 -0.00005 -0.00001 0.00002 61 5 C 1S 0.69456 0.70940 -0.00239 -0.02274 0.00210 62 2S 0.03488 0.03615 -0.00023 -0.00134 0.00005 63 2PX 0.00006 0.00004 -0.00009 -0.00021 -0.00004 64 2PY -0.00004 0.00005 -0.00010 0.00007 0.00001 65 2PZ 0.00004 -0.00003 -0.00007 0.00009 -0.00002 66 3S -0.01059 -0.01922 -0.00011 0.00451 -0.00054 67 3PX -0.00092 -0.00151 0.00027 0.00217 -0.00024 68 3PY 0.00120 -0.00223 0.00002 -0.00018 0.00001 69 3PZ -0.00017 0.00088 0.00055 -0.00048 0.00012 70 4XX -0.00636 -0.00628 -0.00002 -0.00011 0.00004 71 4YY -0.00657 -0.00611 -0.00001 -0.00004 0.00001 72 4ZZ -0.00628 -0.00620 -0.00003 0.00013 -0.00005 73 4XY 0.00003 -0.00001 0.00004 0.00018 -0.00004 74 4XZ 0.00002 0.00006 0.00002 0.00004 -0.00002 75 4YZ 0.00009 -0.00002 -0.00003 -0.00005 0.00002 76 6 C 1S 0.01543 0.01670 0.13103 0.97117 -0.11539 77 2S 0.00049 0.00064 0.00645 0.04837 -0.00620 78 2PX 0.00015 0.00007 0.00000 -0.00016 -0.00021 79 2PY -0.00014 -0.00001 0.00000 0.00015 -0.00021 80 2PZ 0.00000 -0.00003 -0.00001 0.00004 -0.00002 81 3S 0.00308 0.00519 -0.00125 -0.01523 0.00505 82 3PX -0.00190 -0.00169 0.00004 0.00011 0.00115 83 3PY 0.00121 0.00217 -0.00002 -0.00259 0.00147 84 3PZ 0.00024 0.00038 -0.00010 -0.00034 0.00009 85 4XX -0.00044 -0.00042 -0.00118 -0.00900 0.00089 86 4YY -0.00023 -0.00027 -0.00123 -0.00909 0.00096 87 4ZZ -0.00033 -0.00026 -0.00130 -0.00933 0.00098 88 4XY 0.00008 0.00011 0.00004 0.00015 -0.00002 89 4XZ 0.00002 0.00005 0.00001 -0.00003 0.00001 90 4YZ -0.00004 0.00004 0.00000 0.00002 0.00000 91 7 H 1S -0.00003 -0.00007 -0.00004 -0.00005 -0.00031 92 2S 0.00011 -0.00040 0.00011 0.00073 0.00114 93 8 H 1S -0.00003 0.00007 -0.00006 -0.00003 -0.00032 94 2S 0.00010 0.00040 0.00073 -0.00009 0.00116 95 9 H 1S -0.00008 0.00004 -0.00041 0.00005 0.00004 96 2S 0.00035 -0.00029 0.00144 -0.00013 0.00010 97 10 H 1S -0.00006 -0.00018 -0.00007 0.00008 0.00002 98 2S 0.00179 -0.00204 0.00025 0.00032 0.00007 99 11 H 1S -0.00007 0.00025 -0.00009 -0.00021 0.00001 100 2S 0.00203 0.00193 -0.00018 0.00051 -0.00008 101 12 H 1S -0.00007 -0.00004 -0.00006 -0.00041 0.00003 102 2S 0.00035 0.00029 0.00026 0.00142 0.00009 103 13 H 1S -0.00006 0.00018 0.00005 -0.00009 0.00002 104 2S 0.00175 0.00208 0.00038 0.00015 0.00007 105 14 H 1S -0.00007 -0.00025 -0.00023 -0.00003 0.00001 106 2S 0.00207 -0.00189 0.00044 -0.00031 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83032 -0.73572 -0.73537 -0.61220 1 1 C 1S 0.71008 -0.09459 0.10822 0.06872 0.08165 2 2S 0.03586 0.18050 -0.21149 -0.13655 -0.16623 3 2PX -0.00019 -0.05324 -0.00002 0.06313 0.01267 4 2PY 0.00029 0.02123 -0.03862 0.08350 0.10017 5 2PZ 0.00003 0.00605 -0.00471 0.00083 0.01323 6 3S -0.01795 0.11777 -0.15305 -0.08918 -0.12211 7 3PX 0.00411 -0.00427 -0.01039 -0.00997 -0.02886 8 3PY -0.00308 0.00419 -0.00728 0.01930 0.02988 9 3PZ -0.00057 0.00032 -0.00003 0.00161 0.00661 10 4XX -0.00637 0.00285 0.00093 -0.00651 -0.00382 11 4YY -0.00622 0.00287 -0.00501 0.00726 0.00766 12 4ZZ -0.00666 -0.01027 0.01069 0.00615 0.00662 13 4XY 0.00016 0.00053 0.00080 -0.00515 0.00012 14 4XZ 0.00000 -0.00116 0.00118 0.00104 0.00078 15 4YZ 0.00006 0.00142 -0.00212 0.00028 0.00007 16 2 C 1S -0.67828 -0.09458 0.10504 -0.07349 -0.08168 17 2S -0.03428 0.18047 -0.20518 0.14587 0.16630 18 2PX 0.00019 -0.05317 -0.00293 -0.06323 -0.01284 19 2PY 0.00030 -0.02136 0.04230 0.08154 0.10006 20 2PZ 0.00003 -0.00605 0.00474 0.00062 0.01323 21 3S 0.01757 0.11776 -0.14893 0.09593 0.12218 22 3PX -0.00404 -0.00427 -0.00995 0.01038 0.02881 23 3PY -0.00312 -0.00421 0.00811 0.01897 0.02993 24 3PZ -0.00056 -0.00032 0.00010 0.00161 0.00661 25 4XX 0.00607 0.00286 0.00122 0.00649 0.00382 26 4YY 0.00591 0.00287 -0.00533 -0.00705 -0.00766 27 4ZZ 0.00635 -0.01027 0.01040 -0.00662 -0.00662 28 4XY 0.00016 -0.00053 -0.00101 -0.00507 0.00015 29 4XZ 0.00000 0.00115 -0.00113 0.00110 0.00078 30 4YZ -0.00006 0.00143 -0.00213 -0.00018 -0.00006 31 3 C 1S 0.10190 -0.09344 0.01088 -0.12731 -0.01626 32 2S 0.00554 0.17794 -0.02115 0.24806 0.03178 33 2PX 0.00014 0.00907 -0.11093 0.01800 0.17697 34 2PY -0.00015 -0.05391 0.01171 -0.01954 -0.00974 35 2PZ 0.00001 -0.00481 -0.00845 -0.00430 0.02480 36 3S -0.00845 0.11451 -0.01951 0.19681 0.04507 37 3PX -0.00104 -0.00190 -0.01991 -0.00115 0.04359 38 3PY 0.00324 -0.00372 0.00464 0.00213 -0.00769 39 3PZ 0.00016 -0.00039 -0.00141 -0.00037 0.00629 40 4XX -0.00065 0.00322 0.00223 0.00276 -0.00227 41 4YY -0.00075 0.00207 -0.00008 0.00072 0.00001 42 4ZZ -0.00086 -0.00995 0.00139 -0.01213 -0.00186 43 4XY -0.00005 -0.00092 0.00960 -0.00174 -0.00825 44 4XZ 0.00003 0.00143 0.00126 0.00180 -0.00178 45 4YZ 0.00001 0.00130 0.00066 0.00176 -0.00138 46 4 C 1S -0.00153 -0.08891 -0.11178 -0.06246 0.09968 47 2S -0.00028 0.16584 0.21642 0.12040 -0.20102 48 2PX 0.00004 0.03814 -0.02199 0.04534 0.01761 49 2PY 0.00000 -0.01950 -0.03834 0.06681 -0.09943 50 2PZ -0.00002 0.01077 0.00825 0.00024 0.02957 51 3S 0.00342 0.13043 0.18630 0.10523 -0.19907 52 3PX 0.00111 0.00741 -0.01036 0.00713 0.01100 53 3PY -0.00058 -0.00398 -0.00497 0.01498 -0.03773 54 3PZ 0.00049 -0.00118 0.00150 -0.00206 0.01320 55 4XX -0.00009 0.00179 -0.00519 0.00621 0.00041 56 4YY -0.00005 0.00132 0.00337 -0.00682 0.01031 57 4ZZ -0.00004 -0.00319 0.00000 -0.00075 -0.00399 58 4XY -0.00001 0.00046 -0.00167 0.00414 0.00250 59 4XZ 0.00002 0.00094 -0.00124 0.00102 0.00147 60 4YZ -0.00004 -0.00087 -0.00144 0.00246 -0.00406 61 5 C 1S 0.00163 -0.08891 -0.10890 0.06737 -0.09969 62 2S 0.00028 0.16585 0.21085 -0.12991 0.20104 63 2PX -0.00005 0.03810 -0.02409 -0.04445 -0.01741 64 2PY 0.00000 0.01958 0.04122 0.06494 -0.09945 65 2PZ -0.00002 -0.01077 -0.00823 0.00061 0.02956 66 3S -0.00344 0.13043 0.18143 -0.11341 0.19908 67 3PX -0.00112 0.00740 -0.01068 -0.00669 -0.01092 68 3PY -0.00059 0.00399 0.00561 0.01473 -0.03775 69 3PZ 0.00049 0.00118 -0.00159 -0.00200 0.01320 70 4XX 0.00009 0.00180 -0.00547 -0.00598 -0.00043 71 4YY 0.00006 0.00131 0.00368 0.00668 -0.01030 72 4ZZ 0.00004 -0.00319 0.00004 0.00075 0.00399 73 4XY -0.00001 -0.00046 0.00183 0.00403 0.00253 74 4XZ 0.00002 -0.00094 0.00129 0.00096 0.00146 75 4YZ 0.00004 -0.00087 -0.00154 -0.00239 0.00407 76 6 C 1S -0.10724 -0.09346 0.01656 0.12669 0.01630 77 2S -0.00583 0.17798 -0.03220 -0.24685 -0.03185 78 2PX -0.00015 0.00897 -0.11161 -0.01300 -0.17695 79 2PY -0.00016 0.05394 -0.01282 -0.01902 -0.01010 80 2PZ 0.00000 0.00480 0.00825 -0.00467 0.02480 81 3S 0.00869 0.11454 -0.02827 -0.19573 -0.04512 82 3PX 0.00109 -0.00190 -0.01983 0.00203 -0.04358 83 3PY 0.00331 0.00371 -0.00459 0.00235 -0.00777 84 3PZ 0.00016 0.00039 0.00140 -0.00043 0.00629 85 4XX 0.00069 0.00322 0.00214 -0.00285 0.00230 86 4YY 0.00080 0.00207 -0.00015 -0.00072 -0.00005 87 4ZZ 0.00091 -0.00996 0.00193 0.01206 0.00186 88 4XY -0.00005 0.00093 -0.00966 -0.00132 -0.00824 89 4XZ 0.00003 -0.00143 -0.00118 0.00186 -0.00178 90 4YZ -0.00001 0.00130 0.00058 -0.00178 0.00138 91 7 H 1S -0.00031 0.03719 -0.06464 -0.03792 -0.07809 92 2S 0.00040 0.00395 -0.01387 -0.00147 -0.02240 93 8 H 1S 0.00030 0.03718 -0.06288 0.04077 0.07812 94 2S -0.00035 0.00395 -0.01380 0.00209 0.02241 95 9 H 1S -0.00007 0.03729 -0.00212 0.07621 0.00673 96 2S -0.00029 0.00380 -0.00105 0.01654 0.00273 97 10 H 1S -0.00008 0.03979 0.07143 0.03896 -0.09369 98 2S -0.00011 0.00520 0.01537 0.00839 -0.03607 99 11 H 1S 0.00010 0.04225 0.06563 -0.04036 0.09242 100 2S -0.00014 0.00201 0.01507 -0.00625 0.03348 101 12 H 1S 0.00007 0.03730 -0.00552 -0.07603 -0.00678 102 2S 0.00029 0.00380 -0.00179 -0.01647 -0.00275 103 13 H 1S 0.00008 0.03979 0.06964 -0.04211 0.09371 104 2S 0.00012 0.00520 0.01499 -0.00908 0.03608 105 14 H 1S -0.00010 0.04225 0.06735 0.03740 -0.09242 106 2S 0.00013 0.00201 0.01534 0.00557 -0.03348 11 12 13 14 15 O O O O O Eigenvalues -- -0.58446 -0.50003 -0.47830 -0.44086 -0.41873 1 1 C 1S 0.05626 0.00479 -0.06180 0.02902 -0.00818 2 2S -0.11645 -0.01024 0.12992 -0.05751 0.01416 3 2PX -0.13624 -0.20018 0.08296 -0.10263 -0.15366 4 2PY -0.13961 0.10350 -0.06503 0.02276 -0.22458 5 2PZ -0.00525 0.02172 0.00189 0.06818 -0.02153 6 3S -0.09323 -0.01651 0.11757 -0.09071 0.02044 7 3PX -0.05170 -0.06987 0.05230 -0.01959 -0.05786 8 3PY -0.03496 0.03238 -0.02393 0.00309 -0.08189 9 3PZ 0.00015 0.00616 0.00159 0.03024 -0.00838 10 4XX 0.00310 -0.00260 0.00508 -0.00386 0.00088 11 4YY -0.00405 -0.00195 -0.00930 0.00364 -0.00341 12 4ZZ 0.00442 -0.00020 -0.00407 0.00302 -0.00085 13 4XY 0.00666 -0.00155 -0.00955 0.00951 0.00234 14 4XZ 0.00086 0.00043 -0.00380 -0.00151 0.00069 15 4YZ -0.00217 -0.00087 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4XZ -0.01360 -0.03485 -0.08094 -0.14484 0.14877 75 4YZ 0.03154 0.00343 0.14650 -0.04263 -0.21639 76 6 C 1S 0.01778 0.01841 -0.00225 -0.04515 -0.00896 77 2S 0.76502 0.06670 -0.22257 -0.76931 -0.15169 78 2PX 0.17609 -0.05233 0.02140 0.00527 0.18657 79 2PY 0.13099 -0.08255 -0.14557 -0.13763 0.05370 80 2PZ -0.00258 -0.01167 -0.06739 0.01344 -0.03284 81 3S -2.04107 -0.68692 0.82431 3.31311 2.54784 82 3PX -1.01678 0.60695 0.66033 -1.00578 0.17529 83 3PY -0.02326 0.91273 1.25212 2.36639 1.20908 84 3PZ 0.07137 0.06741 -0.06942 0.47605 0.09162 85 4XX 0.02995 -0.02013 0.01524 -0.06360 -0.00977 86 4YY 0.07531 0.11247 0.01256 -0.00273 -0.02470 87 4ZZ -0.01891 -0.08927 -0.03480 0.01906 0.02502 88 4XY -0.05241 0.03842 0.01478 0.00005 0.09694 89 4XZ 0.01926 -0.00277 0.29937 0.13121 -0.13607 90 4YZ -0.00823 -0.04890 0.14809 -0.09050 0.20446 91 7 H 1S -0.52931 -0.26203 -0.09714 -0.28755 -0.49737 92 2S -0.71555 -0.63781 -0.18924 -0.50627 -0.92099 93 8 H 1S 0.52932 -0.26192 0.09705 -0.28743 0.49744 94 2S 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30 4YZ 0.01772 0.14762 -0.00387 -0.07874 0.07694 31 3 C 1S -0.05986 -0.05419 0.01268 0.00389 0.04819 32 2S -0.07970 0.15224 0.01971 -0.19170 -0.07410 33 2PX 0.15978 0.29347 0.30365 -0.41235 -0.17725 34 2PY -0.20613 -0.20676 -0.06017 0.18875 0.08314 35 2PZ -0.00651 -0.00999 0.01985 -0.01444 -0.00169 36 3S 3.00386 1.35315 0.15959 -0.73254 -1.78548 37 3PX 0.05657 0.58184 1.00640 -1.43767 0.16866 38 3PY -1.22221 -0.56747 -0.00130 0.05510 0.85230 39 3PZ -0.16898 -0.05273 0.07926 -0.22442 0.09916 40 4XX 0.21571 0.68388 -0.29486 -0.13969 -0.62298 41 4YY 0.23360 -0.35023 0.40624 -0.04442 0.50545 42 4ZZ -0.39469 -0.41660 0.00539 0.09934 0.22910 43 4XY -0.03788 -0.41953 -0.68300 0.68632 -0.05563 44 4XZ -0.00421 -0.05523 -0.10105 0.02807 -0.13881 45 4YZ 0.10764 -0.00884 0.01528 0.08033 0.01766 46 4 C 1S -0.01125 0.01259 -0.04064 -0.00199 -0.04645 47 2S 0.19413 -0.01791 0.10953 -0.00226 -0.02307 48 2PX -0.11332 -0.07548 0.20453 -0.12019 0.13429 49 2PY -0.23138 -0.09819 0.09678 -0.14972 0.06520 50 2PZ 0.03775 -0.01892 0.03737 0.00370 0.02634 51 3S -0.75260 -0.15784 0.76892 -0.22408 1.45241 52 3PX -0.71983 -0.11467 0.38335 -0.52858 0.40330 53 3PY -0.60700 0.11566 0.26415 -0.77494 -0.05115 54 3PZ -0.04531 0.12842 0.08959 0.06952 0.15594 55 4XX -0.55976 0.09486 0.19104 -0.36825 -0.01864 56 4YY 0.60190 -0.16043 -0.08186 0.36381 0.06090 57 4ZZ -0.13260 0.12346 -0.19633 -0.02659 -0.16533 58 4XY -0.09484 -0.16145 0.33505 -0.12490 0.36777 59 4XZ -0.09014 -0.11261 0.17903 -0.07449 0.03776 60 4YZ -0.25706 -0.15987 0.04746 -0.14802 -0.00303 61 5 C 1S 0.01123 0.01258 -0.04064 0.00199 0.04646 62 2S -0.19406 -0.01780 0.10959 0.00226 0.02307 63 2PX 0.11389 -0.07578 0.20464 0.12053 -0.13446 64 2PY -0.23110 0.09818 -0.09618 -0.14945 0.06492 65 2PZ 0.03775 0.01889 -0.03737 0.00370 0.02633 66 3S 0.75289 -0.15815 0.76842 0.22423 -1.45257 67 3PX 0.72126 -0.11489 0.38350 0.53037 -0.40323 68 3PY -0.60570 -0.11537 -0.26296 -0.77384 -0.05199 69 3PZ -0.04553 -0.12845 -0.08952 0.06954 0.15592 70 4XX 0.56030 0.09382 0.19199 0.36875 0.01724 71 4YY -0.60239 -0.15936 -0.08281 -0.36431 -0.05950 72 4ZZ 0.13255 0.12338 -0.19638 0.02658 0.16537 73 4XY -0.09192 0.16218 -0.33426 -0.12303 0.36803 74 4XZ -0.09071 0.11303 -0.17905 -0.07480 0.03776 75 4YZ 0.25685 -0.15980 0.04690 0.14786 0.00311 76 6 C 1S 0.05982 -0.05421 0.01265 -0.00387 -0.04819 77 2S 0.07970 0.15232 0.01974 0.19189 0.07421 78 2PX -0.15910 0.29312 0.30360 0.41216 0.17718 79 2PY -0.20638 0.20754 0.06100 0.18982 0.08354 80 2PZ -0.00650 0.01000 -0.01984 -0.01446 -0.00172 81 3S -3.00324 1.35426 0.16129 0.73295 1.78560 82 3PX -0.05302 0.58027 1.00634 1.43791 -0.17066 83 3PY -1.22198 0.56916 0.00418 0.05829 0.85200 84 3PZ -0.16887 0.05284 -0.07917 -0.22448 0.09912 85 4XX -0.21531 0.68243 -0.29726 0.13724 0.62334 86 4YY -0.23383 -0.34851 0.40891 0.04702 -0.50578 87 4ZZ 0.39446 -0.41685 0.00516 -0.09939 -0.22913 88 4XY -0.03721 0.42207 0.68117 0.68678 -0.05283 89 4XZ -0.00396 0.05526 0.10095 0.02820 -0.13880 90 4YZ -0.10762 -0.00862 0.01553 -0.08030 -0.01797 91 7 H 1S -0.09948 -0.06198 0.18070 -0.00717 -0.29055 92 2S 0.38773 -0.07426 -0.10637 -0.01250 -0.09951 93 8 H 1S 0.09951 -0.06210 0.18068 0.00718 0.29048 94 2S -0.38779 -0.07417 -0.10619 0.01248 0.09949 95 9 H 1S -0.15189 0.16018 -0.21707 0.04083 -0.22388 96 2S 0.31255 0.03314 0.09598 0.00744 -0.04007 97 10 H 1S 0.10640 -0.08078 0.07909 0.01901 0.03156 98 2S 0.03529 0.00363 0.01536 -0.02213 -0.12839 99 11 H 1S -0.07816 -0.01097 0.00530 -0.03287 0.01153 100 2S 0.03991 0.05792 0.00890 0.00766 0.02602 101 12 H 1S 0.15193 0.16010 -0.21710 -0.04081 0.22393 102 2S -0.31247 0.03327 0.09613 -0.00744 0.04006 103 13 H 1S -0.10646 -0.08072 0.07916 -0.01902 -0.03159 104 2S -0.03532 0.00363 0.01538 0.02214 0.12842 105 14 H 1S 0.07819 -0.01104 0.00527 0.03286 -0.01152 106 2S -0.03984 0.05794 0.00893 -0.00765 -0.02600 101 102 103 104 105 V V V V V Eigenvalues -- 4.09489 4.16570 4.17127 4.36365 4.39083 1 1 C 1S -0.26878 -0.14326 0.19161 0.08650 0.24382 2 2S 1.78550 0.95021 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0.17283 43 4XY -0.02971 -0.02944 0.16096 0.00724 -0.14288 44 4XZ 0.00872 0.00428 0.01755 -0.02197 -0.01277 45 4YZ 0.00429 0.00613 0.02701 -0.01576 0.00510 46 4 C 1S -0.10928 0.10145 -0.26809 0.21117 0.25156 47 2S 0.65542 -0.47800 1.46632 -1.14526 -1.35255 48 2PX 0.04871 -0.05328 -0.01446 0.09643 0.02210 49 2PY -0.00688 -0.06348 -0.02078 0.03438 -0.06112 50 2PZ 0.00102 -0.02262 0.00845 0.00718 0.01438 51 3S 0.37546 -0.48985 1.04373 -1.31510 -1.70473 52 3PX -0.07375 0.07364 -0.01554 -0.23948 -0.01067 53 3PY 0.07770 0.08850 0.09978 -0.06760 0.11134 54 3PZ 0.06345 0.06809 -0.03026 0.05080 -0.00402 55 4XX -0.38014 0.24105 -0.99044 0.92796 0.91057 56 4YY -0.36686 0.38451 -0.88910 0.76246 1.08008 57 4ZZ -0.42417 0.38937 -1.04309 0.77978 0.93622 58 4XY 0.04469 -0.08164 0.02227 0.11057 0.00099 59 4XZ 0.01357 -0.02393 0.01697 0.03953 -0.00467 60 4YZ -0.00634 -0.02842 -0.02382 0.06212 -0.05238 61 5 C 1S -0.10923 -0.10203 -0.26789 0.21106 -0.25163 62 2S 0.65517 0.48120 1.46537 -1.14463 1.35294 63 2PX 0.04867 0.05340 -0.01461 0.09649 -0.02200 64 2PY 0.00703 -0.06332 0.02088 -0.03419 -0.06117 65 2PZ -0.00102 -0.02263 -0.00841 -0.00717 0.01439 66 3S 0.37529 0.49213 1.04271 -1.31443 1.70522 67 3PX -0.07353 -0.07385 -0.01517 -0.23970 0.01056 68 3PY -0.07792 0.08815 -0.10001 0.06706 0.11138 69 3PZ -0.06346 0.06818 0.03017 -0.05082 -0.00400 70 4XX -0.37986 -0.24289 -0.98986 0.92798 -0.91089 71 4YY -0.36683 -0.38676 -0.88843 0.76156 -1.08035 72 4ZZ -0.42398 -0.39164 -1.04232 0.77936 -0.93649 73 4XY -0.04470 -0.08134 -0.02239 -0.11015 0.00146 74 4XZ -0.01354 -0.02403 -0.01689 -0.03965 -0.00478 75 4YZ -0.00640 0.02832 -0.02393 0.06206 0.05234 76 6 C 1S -0.16083 -0.29571 -0.13815 -0.26720 -0.05302 77 2S 1.13880 1.82726 0.77920 1.55322 0.20410 78 2PX 0.08425 0.01630 -0.17213 -0.03276 -0.17182 79 2PY 0.06937 -0.04818 -0.06438 -0.14181 -0.07210 80 2PZ 0.00121 -0.00953 0.00279 -0.01213 0.01312 81 3S 0.21835 0.92680 0.64527 1.75718 0.49643 82 3PX 0.00107 0.00726 0.23876 -0.07702 0.29173 83 3PY 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2PZ 0.56637 36 3S 0.52847 37 3PX 0.17777 38 3PY 0.23341 39 3PZ 0.41770 40 4XX 0.00061 41 4YY 0.01391 42 4ZZ -0.02389 43 4XY 0.00956 44 4XZ 0.00670 45 4YZ 0.00182 46 4 C 1S 1.99209 47 2S 0.67956 48 2PX 0.70646 49 2PY 0.69337 50 2PZ 0.70835 51 3S 0.59900 52 3PX 0.30015 53 3PY 0.25665 54 3PZ 0.33752 55 4XX 0.00062 56 4YY -0.00258 57 4ZZ 0.00640 58 4XY 0.00979 59 4XZ 0.00713 60 4YZ 0.00529 61 5 C 1S 1.99209 62 2S 0.67956 63 2PX 0.70645 64 2PY 0.69340 65 2PZ 0.70834 66 3S 0.59899 67 3PX 0.30003 68 3PY 0.25677 69 3PZ 0.33752 70 4XX 0.00060 71 4YY -0.00257 72 4ZZ 0.00640 73 4XY 0.00980 74 4XZ 0.00712 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74655 79 2PY 0.73957 80 2PZ 0.56638 81 3S 0.52845 82 3PX 0.17772 83 3PY 0.23345 84 3PZ 0.41768 85 4XX 0.00061 86 4YY 0.01393 87 4ZZ -0.02389 88 4XY 0.00955 89 4XZ 0.00669 90 4YZ 0.00183 91 7 H 1S 0.53372 92 2S 0.34368 93 8 H 1S 0.53371 94 2S 0.34369 95 9 H 1S 0.53325 96 2S 0.34185 97 10 H 1S 0.52696 98 2S 0.33317 99 11 H 1S 0.52378 100 2S 0.32866 101 12 H 1S 0.53325 102 2S 0.34185 103 13 H 1S 0.52699 104 2S 0.33313 105 14 H 1S 0.52378 106 2S 0.32865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825929 0.429181 -0.031658 -0.028921 -0.030635 0.670243 2 C 0.429181 4.826019 0.670193 -0.030635 -0.028929 -0.031662 3 C -0.031658 0.670193 4.922881 0.372523 -0.028673 -0.037664 4 C -0.028921 -0.030635 0.372523 5.040177 0.362499 -0.028672 5 C -0.030635 -0.028929 -0.028673 0.362499 5.040165 0.372528 6 C 0.670243 -0.031662 -0.037664 -0.028672 0.372528 4.922834 7 H 0.361994 -0.049156 0.006189 -0.000089 0.006350 -0.049854 8 H -0.049154 0.361989 -0.049846 0.006348 -0.000089 0.006189 9 H 0.005226 -0.035664 0.361649 -0.055430 0.004289 0.000227 10 H 0.000787 0.002299 -0.030321 0.365528 -0.032533 0.003500 11 H -0.006258 0.003190 0.001169 -0.035411 0.360134 -0.041599 12 H -0.035669 0.005228 0.000227 0.004289 -0.055429 0.361648 13 H 0.002299 0.000788 0.003500 -0.032535 0.365530 -0.030322 14 H 0.003188 -0.006255 -0.041599 0.360136 -0.035407 0.001168 7 8 9 10 11 12 1 C 0.361994 -0.049154 0.005226 0.000787 -0.006258 -0.035669 2 C -0.049156 0.361989 -0.035664 0.002299 0.003190 0.005228 3 C 0.006189 -0.049846 0.361649 -0.030321 0.001169 0.000227 4 C -0.000089 0.006348 -0.055430 0.365528 -0.035411 0.004289 5 C 0.006350 -0.000089 0.004289 -0.032533 0.360134 -0.055429 6 C -0.049854 0.006189 0.000227 0.003500 -0.041599 0.361648 7 H 0.615768 -0.005759 -0.000167 0.000009 -0.000181 -0.007570 8 H -0.005759 0.615757 -0.007566 -0.000145 0.000013 -0.000167 9 H -0.000167 -0.007566 0.604635 -0.004136 -0.000053 0.000012 10 H 0.000009 -0.000145 -0.004136 0.600969 -0.009107 -0.000150 11 H -0.000181 0.000013 -0.000053 -0.009107 0.609768 0.002228 12 H -0.007570 -0.000167 0.000012 -0.000150 0.002228 0.604649 13 H -0.000145 0.000009 -0.000150 0.001298 -0.037854 -0.004135 14 H 0.000013 -0.000180 0.002228 -0.037867 0.006397 -0.000053 13 14 1 C 0.002299 0.003188 2 C 0.000788 -0.006255 3 C 0.003500 -0.041599 4 C -0.032535 0.360136 5 C 0.365530 -0.035407 6 C -0.030322 0.001168 7 H -0.000145 0.000013 8 H 0.000009 -0.000180 9 H -0.000150 0.002228 10 H 0.001298 -0.037867 11 H -0.037854 0.006397 12 H -0.004135 -0.000053 13 H 0.600935 -0.009103 14 H -0.009103 0.609764 Mulliken charges: 1 1 C -0.116555 2 C -0.116586 3 C -0.118570 4 C -0.299806 5 C -0.299798 6 C -0.118564 7 H 0.122599 8 H 0.122602 9 H 0.124900 10 H 0.139869 11 H 0.147564 12 H 0.124893 13 H 0.139884 14 H 0.147570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006044 2 C 0.006016 3 C 0.006330 4 C -0.012368 5 C -0.012351 6 C 0.006329 Electronic spatial extent (au): = 510.9099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4274 Y= -0.0006 Z= 0.0000 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1736 YY= -34.7559 ZZ= -38.5368 XY= 0.0003 XZ= -0.0002 YZ= 0.3995 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6485 YY= 1.0662 ZZ= -2.7147 XY= 0.0003 XZ= -0.0002 YZ= 0.3995 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6534 YYY= -0.0029 ZZZ= 0.0000 XYY= -0.6935 XXY= 0.0064 XXZ= -0.0011 XZZ= -2.9727 YZZ= -0.0035 YYZ= 0.0008 XYZ= 0.4056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9786 YYYY= -298.6391 ZZZZ= -58.1485 XXXY= 0.0058 XXXZ= -0.0083 YYYX= -0.0115 YYYZ= 3.7625 ZZZX= 0.0020 ZZZY= -1.5741 XXYY= -104.0371 XXZZ= -65.0948 YYZZ= -66.6076 XXYZ= 2.9552 YYXZ= 0.0030 ZZXY= 0.0030 N-N= 2.183720471485D+02 E-N=-9.765283750726D+02 KE= 2.310707967706D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186336 15.882199 2 O -10.186135 15.887974 3 O -10.180673 15.878611 4 O -10.180660 15.878757 5 O -10.178189 15.878756 6 O -10.177868 15.886293 7 O -0.830324 1.424496 8 O -0.735723 1.479466 9 O -0.735371 1.570380 10 O -0.612198 1.435730 11 O -0.584464 1.400005 12 O -0.500034 0.935350 13 O -0.478297 1.209632 14 O -0.440861 1.000782 15 O -0.418730 1.378054 16 O -0.408692 1.207570 17 O -0.383888 1.202939 18 O -0.363547 1.065272 19 O -0.329064 1.375291 20 O -0.311857 1.341008 21 O -0.300714 1.026200 22 O -0.203241 1.190633 23 V -0.017223 1.267632 24 V 0.088358 1.112902 25 V 0.097579 1.114403 26 V 0.134118 0.915260 27 V 0.136988 1.050621 28 V 0.149925 1.000513 29 V 0.168568 1.266167 30 V 0.174835 1.226505 31 V 0.194418 1.177210 32 V 0.215976 1.086310 33 V 0.236955 1.438426 34 V 0.262712 1.660782 35 V 0.266408 1.448052 36 V 0.346987 1.431880 37 V 0.425230 1.886773 38 V 0.487081 1.512812 39 V 0.501668 1.713391 40 V 0.528901 1.953562 41 V 0.547201 1.768905 42 V 0.584239 2.162200 43 V 0.588207 1.974756 44 V 0.608564 2.151821 45 V 0.610791 2.059492 46 V 0.636991 2.108563 47 V 0.648274 2.477634 48 V 0.656131 2.009350 49 V 0.660861 2.312788 50 V 0.716864 2.239273 51 V 0.732894 2.198700 52 V 0.767214 2.558134 53 V 0.832904 2.604736 54 V 0.852419 2.738472 55 V 0.856943 2.494178 56 V 0.867470 2.719628 57 V 0.876755 2.633578 58 V 0.907064 2.702508 59 V 0.910097 2.464469 60 V 0.938453 2.609198 61 V 0.944729 2.675872 62 V 0.967989 2.497362 63 V 1.046913 2.081377 64 V 1.061022 2.260847 65 V 1.076512 2.200369 66 V 1.168349 2.278684 67 V 1.235433 2.286716 68 V 1.347839 2.475739 69 V 1.365448 2.406247 70 V 1.411564 2.460203 71 V 1.495042 2.629019 72 V 1.515398 2.709029 73 V 1.582949 2.714138 74 V 1.620761 2.787034 75 V 1.724120 3.066690 76 V 1.752655 2.802916 77 V 1.851443 3.071416 78 V 1.872460 3.153009 79 V 1.875242 3.142468 80 V 1.932664 3.326718 81 V 1.962276 3.505227 82 V 2.009135 3.468506 83 V 2.042893 3.295262 84 V 2.064014 3.407101 85 V 2.166124 3.491863 86 V 2.196576 3.569800 87 V 2.217942 3.540707 88 V 2.239654 3.489145 89 V 2.338422 3.661663 90 V 2.361654 3.714793 91 V 2.394739 3.749134 92 V 2.512785 3.905795 93 V 2.540060 4.147688 94 V 2.567662 3.887345 95 V 2.618680 4.105485 96 V 2.678653 4.283561 97 V 2.691411 4.611928 98 V 2.749188 4.433954 99 V 2.960349 4.843799 100 V 3.200514 4.950198 101 V 4.094894 10.158855 102 V 4.165705 10.207377 103 V 4.171271 10.224759 104 V 4.363648 10.191219 105 V 4.390826 10.253096 106 V 4.620341 10.358484 Total kinetic energy from orbitals= 2.310707967706D+02 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 -0.001055194 -0.000075980 0.001539054 2 6 -0.001128514 0.000015299 -0.001543717 3 6 0.001513951 -0.004547432 -0.003875041 4 6 -0.008396070 -0.000107855 0.004730969 5 6 -0.008355042 0.000114516 -0.004766104 6 6 0.001429869 0.004589417 0.003878844 7 1 -0.001283026 0.003288286 -0.000428257 8 1 -0.001306237 -0.003285443 0.000431675 9 1 0.004402342 -0.001360030 0.000323769 10 1 0.004471040 0.002297368 0.004588039 11 1 0.000438224 -0.000086016 0.005150947 12 1 0.004395778 0.001354548 -0.000324091 13 1 0.004429344 -0.002289266 -0.004572767 14 1 0.000443534 0.000092587 -0.005133319 ------------------------------------------------------------------- Cartesian Forces: Max 0.008396070 RMS 0.003387691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006641753 RMS 0.002405676 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00533 0.01266 0.01442 0.01666 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03849 0.05425 Eigenvalues --- 0.05795 0.09484 0.09547 0.09667 0.12227 Eigenvalues --- 0.15991 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27773 0.31019 0.31648 Eigenvalues --- 0.32365 0.32368 0.32885 0.32893 0.35138 Eigenvalues --- 0.35140 0.35178 0.35179 0.35490 0.53758 Eigenvalues --- 0.55623 RFO step: Lambda=-2.17127281D-03 EMin= 5.33327556D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02484420 RMS(Int)= 0.00052395 Iteration 2 RMS(Cart)= 0.00054451 RMS(Int)= 0.00025638 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76786 0.00395 0.00000 0.01206 0.01214 2.78000 R2 2.53647 -0.00173 0.00000 -0.00265 -0.00258 2.53389 R3 2.05448 0.00025 0.00000 0.00072 0.00072 2.05520 R4 2.53666 -0.00184 0.00000 -0.00285 -0.00278 2.53388 R5 2.05452 0.00024 0.00000 0.00068 0.00068 2.05520 R6 2.83806 0.00593 0.00000 0.01758 0.01758 2.85564 R7 2.05386 0.00118 0.00000 0.00333 0.00333 2.05720 R8 2.91122 0.00335 0.00000 0.01035 0.01016 2.92138 R9 2.09254 -0.00664 0.00000 -0.02006 -0.02006 2.07247 R10 2.10176 -0.00507 0.00000 -0.01557 -0.01557 2.08619 R11 2.83810 0.00591 0.00000 0.01754 0.01754 2.85564 R12 2.10181 -0.00509 0.00000 -0.01562 -0.01562 2.08619 R13 2.09239 -0.00660 0.00000 -0.01993 -0.01993 2.07246 R14 2.05385 0.00118 0.00000 0.00335 0.00335 2.05720 A1 2.10504 0.00167 0.00000 0.00533 0.00520 2.11024 A2 2.04198 0.00275 0.00000 0.01944 0.01930 2.06128 A3 2.13616 -0.00441 0.00000 -0.02470 -0.02483 2.11133 A4 2.10504 0.00167 0.00000 0.00532 0.00520 2.11024 A5 2.04195 0.00275 0.00000 0.01948 0.01934 2.06129 A6 2.13619 -0.00442 0.00000 -0.02474 -0.02487 2.11132 A7 2.12765 -0.00195 0.00000 -0.01434 -0.01463 2.11302 A8 2.13626 -0.00352 0.00000 -0.02114 -0.02129 2.11498 A9 2.01881 0.00546 0.00000 0.03438 0.03415 2.05296 A10 1.97867 0.00002 0.00000 -0.00630 -0.00683 1.97184 A11 1.92594 -0.00071 0.00000 -0.00321 -0.00320 1.92274 A12 1.88423 0.00057 0.00000 0.00758 0.00792 1.89215 A13 1.90966 0.00067 0.00000 0.00588 0.00618 1.91585 A14 1.91225 0.00014 0.00000 0.00593 0.00592 1.91817 A15 1.84837 -0.00074 0.00000 -0.01009 -0.01017 1.83821 A16 1.97872 0.00000 0.00000 -0.00636 -0.00689 1.97183 A17 1.91214 0.00015 0.00000 0.00601 0.00600 1.91814 A18 1.90971 0.00067 0.00000 0.00586 0.00616 1.91587 A19 1.88417 0.00057 0.00000 0.00762 0.00797 1.89213 A20 1.92590 -0.00070 0.00000 -0.00317 -0.00316 1.92274 A21 1.84850 -0.00074 0.00000 -0.01018 -0.01025 1.83825 A22 2.12768 -0.00197 0.00000 -0.01437 -0.01466 2.11302 A23 2.13621 -0.00350 0.00000 -0.02106 -0.02121 2.11500 A24 2.01884 0.00545 0.00000 0.03433 0.03410 2.05294 D1 -0.18535 -0.00066 0.00000 -0.02446 -0.02472 -0.21007 D2 2.95383 0.00002 0.00000 0.00514 0.00517 2.95900 D3 2.95394 0.00001 0.00000 0.00503 0.00505 2.95899 D4 -0.19007 0.00068 0.00000 0.03463 0.03495 -0.15512 D5 -0.02761 0.00014 0.00000 0.00107 0.00119 -0.02641 D6 -3.13547 0.00080 0.00000 0.04147 0.04072 -3.09475 D7 3.11642 -0.00058 0.00000 -0.03011 -0.02950 3.08692 D8 0.00856 0.00008 0.00000 0.01029 0.01002 0.01858 D9 -0.02770 0.00015 0.00000 0.00118 0.00130 -0.02640 D10 -3.13552 0.00080 0.00000 0.04155 0.04079 -3.09472 D11 3.11644 -0.00057 0.00000 -0.03013 -0.02952 3.08692 D12 0.00862 0.00008 0.00000 0.01024 0.00998 0.01860 D13 0.40858 0.00058 0.00000 0.03984 0.03978 0.44836 D14 2.55754 0.00093 0.00000 0.04053 0.04051 2.59806 D15 -1.71319 -0.00001 0.00000 0.03104 0.03112 -1.68207 D16 -2.76465 -0.00018 0.00000 0.00108 0.00067 -2.76398 D17 -0.61569 0.00016 0.00000 0.00177 0.00140 -0.61429 D18 1.39676 -0.00077 0.00000 -0.00772 -0.00799 1.38877 D19 -0.56944 -0.00122 0.00000 -0.06028 -0.06056 -0.63000 D20 1.53644 -0.00038 0.00000 -0.05051 -0.05072 1.48571 D21 -2.72735 -0.00081 0.00000 -0.05605 -0.05617 -2.78352 D22 -2.72733 -0.00081 0.00000 -0.05606 -0.05618 -2.78351 D23 -0.62145 0.00003 0.00000 -0.04628 -0.04634 -0.66780 D24 1.39795 -0.00040 0.00000 -0.05182 -0.05179 1.34616 D25 1.53656 -0.00038 0.00000 -0.05058 -0.05080 1.48577 D26 -2.64074 0.00046 0.00000 -0.04081 -0.04096 -2.68171 D27 -0.62134 0.00002 0.00000 -0.04635 -0.04641 -0.66775 D28 0.40851 0.00058 0.00000 0.03992 0.03986 0.44837 D29 -2.76468 -0.00019 0.00000 0.00113 0.00072 -2.76396 D30 -1.71311 -0.00001 0.00000 0.03103 0.03110 -1.68201 D31 1.39688 -0.00078 0.00000 -0.00776 -0.00803 1.38885 D32 2.55753 0.00093 0.00000 0.04057 0.04055 2.59808 D33 -0.61566 0.00016 0.00000 0.00178 0.00142 -0.61425 Item Value Threshold Converged? Maximum Force 0.006642 0.000450 NO RMS Force 0.002406 0.000300 NO Maximum Displacement 0.089831 0.001800 NO RMS Displacement 0.024979 0.001200 NO Predicted change in Energy=-1.136304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261803 0.727531 0.098573 2 6 0 1.260201 -0.730312 -0.098588 3 6 0 0.115312 -1.427756 -0.071365 4 6 0 -1.206723 -0.746372 0.195988 5 6 0 -1.205086 0.749030 -0.196011 6 6 0 0.118448 1.427498 0.071353 7 1 0 2.218813 1.224194 0.240897 8 1 0 2.216108 -1.229091 -0.240908 9 1 0 0.113042 -2.511569 -0.173550 10 1 0 -2.014269 -1.267462 -0.332311 11 1 0 -1.441530 0.856514 -1.268987 12 1 0 0.118544 2.511313 0.173559 13 1 0 -2.011484 1.271904 0.332265 14 1 0 -1.443456 -0.853371 1.268948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471115 0.000000 3 C 2.447158 1.340873 0.000000 4 C 2.876717 2.484501 1.511138 0.000000 5 C 2.484508 2.876731 2.548997 1.545928 0.000000 6 C 1.340879 2.447167 2.858821 2.548985 1.511140 7 H 1.087565 2.203243 3.399274 3.952144 3.484214 8 H 2.203251 1.087564 2.116968 3.484202 3.952157 9 H 3.447531 2.120016 1.088622 2.234784 3.517026 10 H 3.859832 3.326456 2.151488 1.096707 2.177061 11 H 3.032303 3.344726 3.012631 2.184154 1.103963 12 H 2.120034 3.447547 3.946678 3.517009 2.234775 13 H 3.326464 3.859848 3.460397 2.177074 1.096701 14 H 3.344765 3.032336 2.134506 1.103963 2.184174 6 7 8 9 10 6 C 0.000000 7 H 2.116982 0.000000 8 H 3.399287 2.500150 0.000000 9 H 3.946677 4.308359 2.464177 0.000000 10 H 3.460381 4.945290 4.231538 2.469506 0.000000 11 H 2.134493 3.976562 4.334167 3.867901 2.390954 12 H 1.088624 2.464211 4.308385 5.034864 4.368517 13 H 2.151486 4.231552 4.945305 4.368539 2.624891 14 H 3.012664 4.334211 3.976587 2.693160 1.749666 11 12 13 14 11 H 0.000000 12 H 2.693164 0.000000 13 H 1.749687 2.469482 0.000000 14 H 3.060200 3.867923 2.390988 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264937 -0.730034 -0.092280 2 6 0 1.265273 0.729458 0.092283 3 6 0 0.121313 1.428162 0.059023 4 6 0 -1.201627 0.746253 -0.202450 5 6 0 -1.201978 -0.745708 0.202450 6 6 0 0.120652 -1.428220 -0.059029 7 1 0 2.221285 -1.229180 -0.230298 8 1 0 2.221843 1.228176 0.230300 9 1 0 0.120484 2.512819 0.151844 10 1 0 -2.008479 1.272960 0.321320 11 1 0 -1.438565 -0.843607 1.276311 12 1 0 0.119307 -2.512876 -0.151870 13 1 0 -2.009071 -1.272053 -0.321300 14 1 0 -1.438218 0.844296 -1.276297 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298206 5.0254413 2.6430910 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1140447503 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\631G cyclohex.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001402 0.000002 0.000662 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418608618 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 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 0.001294879 -0.002728643 -0.001189265 2 6 0.001303570 0.002730469 0.001188909 3 6 -0.001764433 -0.000961262 -0.000027546 4 6 -0.000711129 0.000832412 0.000527458 5 6 -0.000701721 -0.000836411 -0.000529356 6 6 -0.001757938 0.000963835 0.000029025 7 1 -0.000187953 0.000491312 0.000207043 8 1 -0.000187261 -0.000489861 -0.000206901 9 1 0.000938818 0.000381085 -0.000534005 10 1 -0.000366005 0.000380241 -0.000028092 11 1 0.000782044 -0.000563466 0.000222629 12 1 0.000940646 -0.000384493 0.000533605 13 1 -0.000369991 -0.000379210 0.000028092 14 1 0.000786474 0.000563994 -0.000221593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730469 RMS 0.000949985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002049967 RMS 0.000495554 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5697D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01271 0.01480 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03918 0.05402 Eigenvalues --- 0.05905 0.09466 0.09519 0.09753 0.12182 Eigenvalues --- 0.13974 0.15957 0.15996 0.15998 0.20855 Eigenvalues --- 0.21215 0.21999 0.28138 0.30898 0.31010 Eigenvalues --- 0.32220 0.32366 0.32889 0.33080 0.35136 Eigenvalues --- 0.35139 0.35179 0.35195 0.37431 0.53754 Eigenvalues --- 0.56292 RFO step: Lambda=-2.37118041D-04 EMin= 5.05013129D-03 Quartic linear search produced a step of 0.10478. Iteration 1 RMS(Cart)= 0.02041226 RMS(Int)= 0.00023776 Iteration 2 RMS(Cart)= 0.00026570 RMS(Int)= 0.00007453 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78000 -0.00205 0.00127 -0.00557 -0.00424 2.77577 R2 2.53389 0.00107 -0.00027 0.00238 0.00215 2.53604 R3 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.53388 0.00108 -0.00029 0.00240 0.00215 2.53603 R5 2.05520 0.00009 0.00007 0.00026 0.00033 2.05553 R6 2.85564 0.00044 0.00184 0.00087 0.00269 2.85832 R7 2.05720 -0.00033 0.00035 -0.00108 -0.00073 2.05647 R8 2.92138 -0.00140 0.00106 -0.00652 -0.00553 2.91585 R9 2.07247 0.00010 -0.00210 0.00061 -0.00149 2.07098 R10 2.08619 -0.00044 -0.00163 -0.00129 -0.00292 2.08327 R11 2.85564 0.00044 0.00184 0.00087 0.00269 2.85833 R12 2.08619 -0.00044 -0.00164 -0.00129 -0.00292 2.08326 R13 2.07246 0.00010 -0.00209 0.00061 -0.00147 2.07099 R14 2.05720 -0.00033 0.00035 -0.00108 -0.00073 2.05647 A1 2.11024 -0.00006 0.00055 -0.00131 -0.00083 2.10942 A2 2.06128 0.00058 0.00202 0.00425 0.00628 2.06756 A3 2.11133 -0.00052 -0.00260 -0.00272 -0.00532 2.10601 A4 2.11024 -0.00006 0.00054 -0.00130 -0.00082 2.10942 A5 2.06129 0.00058 0.00203 0.00424 0.00627 2.06756 A6 2.11132 -0.00051 -0.00261 -0.00271 -0.00532 2.10600 A7 2.11302 0.00010 -0.00153 -0.00219 -0.00388 2.10915 A8 2.11498 -0.00108 -0.00223 -0.00563 -0.00781 2.10717 A9 2.05296 0.00099 0.00358 0.00779 0.01140 2.06436 A10 1.97184 -0.00008 -0.00072 -0.00600 -0.00701 1.96484 A11 1.92274 0.00034 -0.00034 0.00652 0.00626 1.92900 A12 1.89215 0.00001 0.00083 -0.00150 -0.00060 1.89156 A13 1.91585 -0.00041 0.00065 -0.00197 -0.00120 1.91465 A14 1.91817 -0.00011 0.00062 -0.00212 -0.00146 1.91671 A15 1.83821 0.00028 -0.00107 0.00590 0.00479 1.84300 A16 1.97183 -0.00007 -0.00072 -0.00597 -0.00699 1.96483 A17 1.91814 -0.00011 0.00063 -0.00210 -0.00144 1.91670 A18 1.91587 -0.00042 0.00065 -0.00200 -0.00122 1.91465 A19 1.89213 0.00001 0.00083 -0.00149 -0.00057 1.89156 A20 1.92274 0.00034 -0.00033 0.00652 0.00626 1.92900 A21 1.83825 0.00028 -0.00107 0.00586 0.00475 1.84299 A22 2.11302 0.00010 -0.00154 -0.00219 -0.00389 2.10914 A23 2.11500 -0.00108 -0.00222 -0.00564 -0.00782 2.10718 A24 2.05294 0.00099 0.00357 0.00781 0.01142 2.06436 D1 -0.21007 0.00020 -0.00259 0.00003 -0.00256 -0.21263 D2 2.95900 0.00001 0.00054 -0.00915 -0.00861 2.95039 D3 2.95899 0.00001 0.00053 -0.00915 -0.00863 2.95037 D4 -0.15512 -0.00018 0.00366 -0.01834 -0.01468 -0.16980 D5 -0.02641 -0.00010 0.00012 -0.00955 -0.00939 -0.03581 D6 -3.09475 -0.00021 0.00427 -0.00949 -0.00533 -3.10008 D7 3.08692 0.00012 -0.00309 0.00002 -0.00301 3.08391 D8 0.01858 0.00001 0.00105 0.00007 0.00105 0.01963 D9 -0.02640 -0.00010 0.00014 -0.00954 -0.00938 -0.03578 D10 -3.09472 -0.00021 0.00427 -0.00950 -0.00533 -3.10006 D11 3.08692 0.00012 -0.00309 0.00002 -0.00301 3.08391 D12 0.01860 0.00000 0.00105 0.00006 0.00104 0.01964 D13 0.44836 0.00024 0.00417 0.02738 0.03153 0.47989 D14 2.59806 -0.00010 0.00424 0.02539 0.02960 2.62766 D15 -1.68207 0.00042 0.00326 0.03508 0.03837 -1.64370 D16 -2.76398 0.00026 0.00007 0.02682 0.02681 -2.73717 D17 -0.61429 -0.00008 0.00015 0.02483 0.02489 -0.58940 D18 1.38877 0.00044 -0.00084 0.03452 0.03366 1.42243 D19 -0.63000 -0.00007 -0.00635 -0.03381 -0.04016 -0.67016 D20 1.48571 -0.00019 -0.00531 -0.04128 -0.04662 1.43909 D21 -2.78352 -0.00015 -0.00589 -0.03654 -0.04241 -2.82593 D22 -2.78351 -0.00015 -0.00589 -0.03654 -0.04242 -2.82593 D23 -0.66780 -0.00026 -0.00486 -0.04402 -0.04888 -0.71668 D24 1.34616 -0.00022 -0.00543 -0.03928 -0.04468 1.30148 D25 1.48577 -0.00019 -0.00532 -0.04133 -0.04668 1.43909 D26 -2.68171 -0.00031 -0.00429 -0.04880 -0.05314 -2.73485 D27 -0.66775 -0.00027 -0.00486 -0.04406 -0.04893 -0.71669 D28 0.44837 0.00024 0.00418 0.02739 0.03155 0.47992 D29 -2.76396 0.00026 0.00008 0.02681 0.02682 -2.73714 D30 -1.68201 0.00042 0.00326 0.03505 0.03833 -1.64367 D31 1.38885 0.00044 -0.00084 0.03447 0.03360 1.42245 D32 2.59808 -0.00010 0.00425 0.02539 0.02960 2.62768 D33 -0.61425 -0.00008 0.00015 0.02481 0.02487 -0.58937 Item Value Threshold Converged? Maximum Force 0.002050 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.067041 0.001800 NO RMS Displacement 0.020457 0.001200 NO Predicted change in Energy=-1.316550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258757 0.725641 0.104046 2 6 0 1.257155 -0.728415 -0.104063 3 6 0 0.110888 -1.425921 -0.080578 4 6 0 -1.207334 -0.742023 0.206490 5 6 0 -1.205696 0.744673 -0.206525 6 6 0 0.114023 1.425671 0.080569 7 1 0 2.212134 1.226268 0.257770 8 1 0 2.209423 -1.231144 -0.257774 9 1 0 0.115841 -2.507937 -0.196640 10 1 0 -2.028811 -1.264390 -0.296838 11 1 0 -1.415058 0.833155 -1.285256 12 1 0 0.121348 2.507672 0.196653 13 1 0 -2.026038 1.268845 0.296788 14 1 0 -1.416909 -0.830045 1.285220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468874 0.000000 3 C 2.445590 1.342011 0.000000 4 C 2.871609 2.484016 1.512559 0.000000 5 C 2.484019 2.871606 2.541797 1.543000 0.000000 6 C 1.342017 2.445593 2.856143 2.541798 1.512561 7 H 1.087743 2.205378 3.400561 3.945828 3.482681 8 H 2.205378 1.087741 2.114991 3.482674 3.945823 9 H 3.442775 2.116097 1.088235 2.243159 3.510845 10 H 3.863812 3.334967 2.156658 1.095916 2.173018 11 H 3.015130 3.312769 2.980467 2.179367 1.102416 12 H 2.116107 3.442782 3.943364 3.510842 2.243160 13 H 3.334981 3.863817 3.459858 2.173020 1.095921 14 H 3.312782 3.015138 2.134159 1.102419 2.179370 6 7 8 9 10 6 C 0.000000 7 H 2.115001 0.000000 8 H 3.400566 2.510909 0.000000 9 H 3.943364 4.306416 2.452962 0.000000 10 H 3.459856 4.949402 4.238545 2.481126 0.000000 11 H 2.134161 3.961312 4.295803 3.832967 2.398616 12 H 1.088235 2.452982 4.306427 5.031009 4.369802 13 H 2.156665 4.238565 4.949406 4.369806 2.601861 14 H 2.980469 4.295816 3.961313 2.713034 1.750995 11 12 13 14 11 H 0.000000 12 H 2.713044 0.000000 13 H 1.750996 2.481126 0.000000 14 H 3.061631 3.832959 2.398620 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263878 -0.728331 -0.094766 2 6 0 1.263914 0.728263 0.094773 3 6 0 0.118434 1.426704 0.062368 4 6 0 -1.200557 0.740685 -0.215974 5 6 0 -1.200597 -0.740620 0.215979 6 6 0 0.118355 -1.426713 -0.062379 7 1 0 2.216690 -1.231953 -0.242071 8 1 0 2.216748 1.231839 0.242073 9 1 0 0.124607 2.510107 0.164615 10 1 0 -2.021447 1.270359 0.280633 11 1 0 -1.410063 -0.815094 1.295747 12 1 0 0.124460 -2.510115 -0.164647 13 1 0 -2.021527 -1.270246 -0.280621 14 1 0 -1.410029 0.815173 -1.295742 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415745 5.0269538 2.6530754 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2657943592 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\631G cyclohex.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001356 0.000000 -0.000101 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418798666 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0102 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 0.000597389 -0.001275939 -0.000247470 2 6 0.000605081 0.001278611 0.000248160 3 6 -0.000972761 -0.000336279 0.000302792 4 6 0.000489544 0.000200357 -0.000567768 5 6 0.000487132 -0.000200159 0.000571413 6 6 -0.000967291 0.000334822 -0.000303717 7 1 -0.000011186 -0.000047237 0.000120230 8 1 -0.000009572 0.000047122 -0.000120437 9 1 0.000000861 0.000165455 -0.000299180 10 1 -0.000449042 -0.000177428 -0.000159382 11 1 0.000336994 -0.000339511 -0.000650765 12 1 0.000001239 -0.000165872 0.000298849 13 1 -0.000446073 0.000177133 0.000158094 14 1 0.000337684 0.000338925 0.000649181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278611 RMS 0.000480318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029267 RMS 0.000247183 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3906D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.01274 0.01473 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03975 0.05427 Eigenvalues --- 0.05909 0.09304 0.09441 0.09775 0.12119 Eigenvalues --- 0.15940 0.15951 0.15998 0.16171 0.20718 Eigenvalues --- 0.21135 0.21999 0.28054 0.30997 0.31655 Eigenvalues --- 0.32366 0.32870 0.32890 0.34552 0.35139 Eigenvalues --- 0.35146 0.35179 0.35214 0.37848 0.53718 Eigenvalues --- 0.55689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54754381D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86152 -0.86152 Iteration 1 RMS(Cart)= 0.03209395 RMS(Int)= 0.00056564 Iteration 2 RMS(Cart)= 0.00063936 RMS(Int)= 0.00018181 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77577 -0.00103 -0.00365 -0.00066 -0.00415 2.77162 R2 2.53604 0.00066 0.00185 0.00104 0.00298 2.53903 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.53603 0.00066 0.00185 0.00105 0.00299 2.53902 R5 2.05553 -0.00001 0.00029 -0.00017 0.00011 2.05565 R6 2.85832 -0.00039 0.00231 -0.00237 -0.00012 2.85820 R7 2.05647 -0.00013 -0.00063 0.00003 -0.00060 2.05587 R8 2.91585 -0.00049 -0.00477 -0.00040 -0.00535 2.91050 R9 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 R10 2.08327 0.00054 -0.00251 0.00299 0.00047 2.08374 R11 2.85833 -0.00039 0.00231 -0.00238 -0.00013 2.85820 R12 2.08326 0.00055 -0.00252 0.00300 0.00048 2.08374 R13 2.07099 0.00049 -0.00127 0.00148 0.00021 2.07120 R14 2.05647 -0.00013 -0.00063 0.00003 -0.00060 2.05587 A1 2.10942 -0.00005 -0.00071 -0.00100 -0.00191 2.10751 A2 2.06756 0.00000 0.00541 -0.00071 0.00479 2.07234 A3 2.10601 0.00005 -0.00458 0.00159 -0.00291 2.10310 A4 2.10942 -0.00005 -0.00070 -0.00101 -0.00191 2.10751 A5 2.06756 0.00000 0.00540 -0.00070 0.00478 2.07234 A6 2.10600 0.00005 -0.00458 0.00159 -0.00290 2.10310 A7 2.10915 -0.00003 -0.00334 -0.00352 -0.00727 2.10188 A8 2.10717 -0.00003 -0.00673 0.00360 -0.00292 2.10425 A9 2.06436 0.00007 0.00982 0.00013 0.01014 2.07451 A10 1.96484 0.00004 -0.00604 -0.00400 -0.01079 1.95404 A11 1.92900 0.00000 0.00539 0.00087 0.00649 1.93549 A12 1.89156 0.00004 -0.00051 -0.00024 -0.00062 1.89094 A13 1.91465 -0.00007 -0.00103 0.00309 0.00236 1.91701 A14 1.91671 -0.00017 -0.00126 -0.00167 -0.00284 1.91386 A15 1.84300 0.00017 0.00413 0.00229 0.00631 1.84931 A16 1.96483 0.00004 -0.00602 -0.00401 -0.01079 1.95405 A17 1.91670 -0.00017 -0.00124 -0.00168 -0.00283 1.91388 A18 1.91465 -0.00007 -0.00105 0.00310 0.00235 1.91700 A19 1.89156 0.00004 -0.00049 -0.00026 -0.00061 1.89095 A20 1.92900 0.00000 0.00539 0.00087 0.00650 1.93550 A21 1.84299 0.00017 0.00409 0.00231 0.00629 1.84929 A22 2.10914 -0.00003 -0.00335 -0.00351 -0.00727 2.10187 A23 2.10718 -0.00004 -0.00674 0.00360 -0.00293 2.10425 A24 2.06436 0.00007 0.00984 0.00012 0.01015 2.07451 D1 -0.21263 -0.00007 -0.00221 -0.02010 -0.02222 -0.23485 D2 2.95039 -0.00008 -0.00742 -0.01343 -0.02082 2.92957 D3 2.95037 -0.00008 -0.00743 -0.01341 -0.02082 2.92955 D4 -0.16980 -0.00009 -0.01264 -0.00675 -0.01942 -0.18922 D5 -0.03581 0.00006 -0.00809 0.00725 -0.00083 -0.03664 D6 -3.10008 -0.00002 -0.00459 0.00401 -0.00065 -3.10073 D7 3.08391 0.00007 -0.00259 0.00039 -0.00217 3.08174 D8 0.01963 -0.00002 0.00091 -0.00285 -0.00199 0.01765 D9 -0.03578 0.00006 -0.00808 0.00722 -0.00085 -0.03663 D10 -3.10006 -0.00002 -0.00459 0.00400 -0.00067 -3.10072 D11 3.08391 0.00007 -0.00259 0.00037 -0.00218 3.08174 D12 0.01964 -0.00002 0.00089 -0.00284 -0.00199 0.01764 D13 0.47989 0.00007 0.02716 0.01550 0.04256 0.52245 D14 2.62766 0.00000 0.02550 0.01728 0.04264 2.67030 D15 -1.64370 0.00023 0.03306 0.02036 0.05343 -1.59026 D16 -2.73717 0.00014 0.02310 0.01880 0.04183 -2.69534 D17 -0.58940 0.00008 0.02144 0.02058 0.04191 -0.54749 D18 1.42243 0.00031 0.02900 0.02365 0.05270 1.47514 D19 -0.67016 -0.00012 -0.03459 -0.02677 -0.06132 -0.73148 D20 1.43909 -0.00017 -0.04016 -0.03095 -0.07115 1.36794 D21 -2.82593 -0.00010 -0.03654 -0.02735 -0.06383 -2.88976 D22 -2.82593 -0.00010 -0.03654 -0.02734 -0.06383 -2.88975 D23 -0.71668 -0.00014 -0.04211 -0.03152 -0.07365 -0.79034 D24 1.30148 -0.00007 -0.03849 -0.02792 -0.06633 1.23515 D25 1.43909 -0.00017 -0.04021 -0.03092 -0.07117 1.36792 D26 -2.73485 -0.00021 -0.04578 -0.03510 -0.08099 -2.81584 D27 -0.71669 -0.00014 -0.04216 -0.03150 -0.07367 -0.79036 D28 0.47992 0.00007 0.02718 0.01546 0.04254 0.52246 D29 -2.73714 0.00014 0.02310 0.01878 0.04181 -2.69533 D30 -1.64367 0.00023 0.03303 0.02035 0.05340 -1.59028 D31 1.42245 0.00031 0.02895 0.02367 0.05267 1.47512 D32 2.62768 0.00000 0.02550 0.01726 0.04262 2.67031 D33 -0.58937 0.00008 0.02143 0.02058 0.04189 -0.54748 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.106029 0.001800 NO RMS Displacement 0.032218 0.001200 NO Predicted change in Energy=-9.282511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252969 0.722537 0.117159 2 6 0 1.251376 -0.725300 -0.117169 3 6 0 0.103886 -1.423828 -0.093393 4 6 0 -1.205352 -0.735764 0.222997 5 6 0 -1.203726 0.738407 -0.223032 6 6 0 0.107015 1.423590 0.093377 7 1 0 2.203082 1.223372 0.289673 8 1 0 2.200388 -1.228226 -0.289665 9 1 0 0.110309 -2.503126 -0.229939 10 1 0 -2.046483 -1.263715 -0.240729 11 1 0 -1.372046 0.796883 -1.311208 12 1 0 0.115812 2.502869 0.229932 13 1 0 -2.043708 1.268205 0.240684 14 1 0 -1.373799 -0.793854 1.311175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466678 0.000000 3 C 2.443687 1.343593 0.000000 4 C 2.860277 2.480189 1.512494 0.000000 5 C 2.480188 2.860275 2.530201 1.540170 0.000000 6 C 1.343597 2.443690 2.853539 2.530201 1.512492 7 H 1.087802 2.206488 3.400152 3.931932 3.479138 8 H 2.206487 1.087801 2.114735 3.479139 3.931930 9 H 3.439629 2.115518 1.087919 2.249374 3.497752 10 H 3.867773 3.343806 2.161350 1.096027 2.172336 11 H 2.989391 3.259619 2.931383 2.174989 1.102669 12 H 2.115520 3.439631 3.940004 3.497751 2.249373 13 H 3.343814 3.867778 3.459886 2.172336 1.096033 14 H 3.259605 2.989383 2.133830 1.102670 2.174981 6 7 8 9 10 6 C 0.000000 7 H 2.114738 0.000000 8 H 3.400156 2.519122 0.000000 9 H 3.940005 4.305402 2.448952 0.000000 10 H 3.459883 4.952347 4.247301 2.487571 0.000000 11 H 2.133833 3.940337 4.231654 3.775788 2.418027 12 H 1.087919 2.448955 4.305404 5.027076 4.368546 13 H 2.161355 4.247310 4.952352 4.368548 2.577282 14 H 2.931365 4.231637 3.940327 2.738470 1.755472 11 12 13 14 11 H 0.000000 12 H 2.738470 0.000000 13 H 1.755461 2.487576 0.000000 14 H 3.067139 3.775766 2.418019 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260531 -0.726138 -0.102990 2 6 0 1.260608 0.726004 0.102995 3 6 0 0.113924 1.425257 0.065540 4 6 0 -1.196105 0.732651 -0.237377 5 6 0 -1.196182 -0.732522 0.237379 6 6 0 0.113769 -1.425270 -0.065543 7 1 0 2.210067 -1.231344 -0.265658 8 1 0 2.210198 1.231110 0.265654 9 1 0 0.121592 2.507009 0.180966 10 1 0 -2.036629 1.270534 0.215919 11 1 0 -1.364574 -0.769525 1.326485 12 1 0 0.121321 -2.507021 -0.180977 13 1 0 -2.036773 -1.270312 -0.215917 14 1 0 -1.364480 0.769656 -1.326488 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529909 5.0397522 2.6714670 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5277220060 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\631G cyclohex.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002202 0.000000 0.000013 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898451 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 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 -0.000205695 0.000502458 -0.000098350 2 6 -0.000203270 -0.000499535 0.000099040 3 6 0.000405151 0.000265165 0.000303311 4 6 0.000402090 -0.000126010 -0.000873186 5 6 0.000395758 0.000127692 0.000875016 6 6 0.000409005 -0.000268687 -0.000303694 7 1 0.000148107 -0.000380030 0.000092478 8 1 0.000149178 0.000379528 -0.000092812 9 1 -0.000469980 0.000028883 -0.000108778 10 1 -0.000154212 -0.000228043 -0.000063232 11 1 -0.000127423 -0.000194199 -0.000531997 12 1 -0.000470105 -0.000027492 0.000108671 13 1 -0.000150295 0.000226979 0.000062860 14 1 -0.000128310 0.000193292 0.000530672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875016 RMS 0.000337676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533487 RMS 0.000192404 Search for a local minimum. Step number 4 out of a maximum of 81 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 2 3 4 DE= -9.98D-05 DEPred=-9.28D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 9.0659D-01 8.0506D-01 Trust test= 1.07D+00 RLast= 2.68D-01 DXMaxT set to 8.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01277 0.01454 0.01630 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09108 0.09331 0.09744 0.12026 Eigenvalues --- 0.15949 0.15964 0.15997 0.17845 0.20516 Eigenvalues --- 0.21004 0.21999 0.27904 0.30974 0.31587 Eigenvalues --- 0.32366 0.32889 0.32925 0.35092 0.35139 Eigenvalues --- 0.35179 0.35185 0.35473 0.37405 0.53659 Eigenvalues --- 0.55671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.73113695D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19567 -0.49127 0.29560 Iteration 1 RMS(Cart)= 0.00249424 RMS(Int)= 0.00004330 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77162 0.00007 0.00044 -0.00012 0.00028 2.77190 R2 2.53903 -0.00007 -0.00005 -0.00015 -0.00022 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53902 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91050 -0.00015 0.00059 -0.00132 -0.00068 2.90982 R9 2.07119 0.00026 0.00048 0.00000 0.00048 2.07167 R10 2.08374 0.00053 0.00096 0.00044 0.00139 2.08514 R11 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R12 2.08374 0.00053 0.00096 0.00044 0.00140 2.08514 R13 2.07120 0.00025 0.00048 -0.00001 0.00047 2.07167 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10751 -0.00004 -0.00013 -0.00017 -0.00026 2.10725 A2 2.07234 -0.00038 -0.00092 -0.00133 -0.00226 2.07008 A3 2.10310 0.00043 0.00100 0.00160 0.00259 2.10569 A4 2.10751 -0.00004 -0.00013 -0.00016 -0.00027 2.10725 A5 2.07234 -0.00038 -0.00092 -0.00133 -0.00226 2.07008 A6 2.10310 0.00043 0.00100 0.00160 0.00259 2.10569 A7 2.10188 0.00001 -0.00028 0.00034 0.00016 2.10203 A8 2.10425 0.00045 0.00174 0.00103 0.00271 2.10696 A9 2.07451 -0.00046 -0.00139 -0.00106 -0.00249 2.07201 A10 1.95404 0.00005 -0.00004 -0.00012 0.00002 1.95407 A11 1.93549 -0.00006 -0.00058 0.00047 -0.00017 1.93533 A12 1.89094 0.00009 0.00006 0.00106 0.00109 1.89203 A13 1.91701 0.00008 0.00081 0.00046 0.00121 1.91822 A14 1.91386 -0.00018 -0.00012 -0.00205 -0.00220 1.91166 A15 1.84931 0.00002 -0.00018 0.00015 -0.00001 1.84930 A16 1.95405 0.00005 -0.00004 -0.00012 0.00002 1.95407 A17 1.91388 -0.00018 -0.00013 -0.00206 -0.00221 1.91167 A18 1.91700 0.00008 0.00082 0.00046 0.00121 1.91821 A19 1.89095 0.00009 0.00005 0.00107 0.00109 1.89203 A20 1.93550 -0.00006 -0.00058 0.00047 -0.00017 1.93533 A21 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A22 2.10187 0.00001 -0.00027 0.00034 0.00016 2.10203 A23 2.10425 0.00045 0.00174 0.00102 0.00271 2.10696 A24 2.07451 -0.00046 -0.00139 -0.00106 -0.00250 2.07202 D1 -0.23485 -0.00002 -0.00359 0.00212 -0.00150 -0.23635 D2 2.92957 -0.00006 -0.00153 -0.00331 -0.00484 2.92472 D3 2.92955 -0.00006 -0.00152 -0.00330 -0.00483 2.92472 D4 -0.18922 -0.00010 0.00054 -0.00873 -0.00817 -0.19739 D5 -0.03664 0.00003 0.00261 -0.00150 0.00111 -0.03553 D6 -3.10073 -0.00001 0.00145 -0.00612 -0.00466 -3.10539 D7 3.08174 0.00006 0.00047 0.00398 0.00444 3.08618 D8 0.01765 0.00002 -0.00070 -0.00064 -0.00133 0.01632 D9 -0.03663 0.00003 0.00261 -0.00150 0.00110 -0.03553 D10 -3.10072 -0.00001 0.00145 -0.00612 -0.00467 -3.10539 D11 3.08174 0.00006 0.00046 0.00399 0.00445 3.08618 D12 0.01764 0.00002 -0.00070 -0.00064 -0.00132 0.01632 D13 0.52245 -0.00006 -0.00099 0.00067 -0.00031 0.52214 D14 2.67030 0.00004 -0.00041 0.00153 0.00115 2.67145 D15 -1.59026 0.00008 -0.00089 0.00259 0.00169 -1.58857 D16 -2.69534 0.00003 0.00026 0.00531 0.00558 -2.68976 D17 -0.54749 0.00012 0.00084 0.00617 0.00704 -0.54045 D18 1.47514 0.00017 0.00036 0.00723 0.00758 1.48271 D19 -0.73148 0.00004 -0.00013 0.00006 -0.00009 -0.73157 D20 1.36794 0.00005 -0.00014 -0.00006 -0.00020 1.36774 D21 -2.88976 0.00002 0.00005 -0.00079 -0.00076 -2.89052 D22 -2.88975 0.00002 0.00005 -0.00080 -0.00077 -2.89052 D23 -0.79034 0.00003 0.00004 -0.00092 -0.00088 -0.79121 D24 1.23515 0.00000 0.00023 -0.00165 -0.00144 1.23371 D25 1.36792 0.00005 -0.00013 -0.00006 -0.00018 1.36774 D26 -2.81584 0.00007 -0.00014 -0.00018 -0.00029 -2.81614 D27 -0.79036 0.00004 0.00005 -0.00091 -0.00086 -0.79122 D28 0.52246 -0.00006 -0.00100 0.00067 -0.00032 0.52214 D29 -2.69533 0.00003 0.00025 0.00530 0.00557 -2.68976 D30 -1.59028 0.00008 -0.00088 0.00260 0.00170 -1.58858 D31 1.47512 0.00017 0.00037 0.00723 0.00758 1.48271 D32 2.67031 0.00004 -0.00041 0.00153 0.00115 2.67145 D33 -0.54748 0.00012 0.00085 0.00616 0.00703 -0.54045 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007058 0.001800 NO RMS Displacement 0.002496 0.001200 NO Predicted change in Energy=-7.178187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253328 0.722634 0.117021 2 6 0 1.251736 -0.725396 -0.117025 3 6 0 0.104264 -1.423698 -0.092187 4 6 0 -1.204774 -0.735394 0.223598 5 6 0 -1.203150 0.738037 -0.223631 6 6 0 0.107394 1.423460 0.092171 7 1 0 2.204205 1.220720 0.293019 8 1 0 2.201517 -1.225573 -0.293013 9 1 0 0.107065 -2.502506 -0.232506 10 1 0 -2.046166 -1.264818 -0.238573 11 1 0 -1.371564 0.793149 -1.312717 12 1 0 0.112569 2.502259 0.232490 13 1 0 -2.043383 1.269310 0.238531 14 1 0 -1.373317 -0.790131 1.312684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466824 0.000000 3 C 2.443534 1.343478 0.000000 4 C 2.859977 2.480034 1.512305 0.000000 5 C 2.480033 2.859977 2.529765 1.539810 0.000000 6 C 1.343479 2.443535 2.853122 2.529764 1.512304 7 H 1.087765 2.205153 3.398689 3.930947 3.479940 8 H 2.205153 1.087765 2.116141 3.479940 3.930946 9 H 3.440584 2.117009 1.087899 2.247585 3.495406 10 H 3.868213 3.343936 2.161255 1.096281 2.173091 11 H 2.989846 3.258429 2.929535 2.173597 1.103408 12 H 2.117009 3.440584 3.939368 3.495406 2.247586 13 H 3.343938 3.868214 3.460355 2.173091 1.096283 14 H 3.258424 2.989843 2.135021 1.103408 2.173595 6 7 8 9 10 6 C 0.000000 7 H 2.116142 0.000000 8 H 3.398689 2.515509 0.000000 9 H 3.939368 4.305413 2.453762 0.000000 10 H 3.460354 4.952388 4.248213 2.483609 0.000000 11 H 2.135023 3.943010 4.228704 3.770218 2.417457 12 H 1.087899 2.453762 4.305413 5.026323 4.367253 13 H 2.161256 4.248216 4.952389 4.367253 2.578650 14 H 2.929529 4.228700 3.943008 2.740688 1.756260 11 12 13 14 11 H 0.000000 12 H 2.740688 0.000000 13 H 1.756258 2.483612 0.000000 14 H 3.065861 3.770213 2.417455 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260620 -0.726174 -0.102899 2 6 0 1.260640 0.726141 0.102900 3 6 0 0.113946 1.425104 0.064435 4 6 0 -1.195856 0.732237 -0.237921 5 6 0 -1.195875 -0.732205 0.237921 6 6 0 0.113907 -1.425107 -0.064436 7 1 0 2.210944 -1.228652 -0.269137 8 1 0 2.210976 1.228592 0.269138 9 1 0 0.117948 2.506436 0.183716 10 1 0 -2.036660 1.271498 0.213829 11 1 0 -1.364356 -0.765907 1.327870 12 1 0 0.117881 -2.506439 -0.183717 13 1 0 -2.036697 -1.271442 -0.213829 14 1 0 -1.364331 0.765940 -1.327870 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545947 5.0394533 2.6722155 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5391950634 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\631G cyclohex.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000155 0.000000 -0.000020 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418910107 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0102 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 -0.000162391 0.000289644 0.000133076 2 6 -0.000162142 -0.000288626 -0.000133017 3 6 0.000188453 0.000103935 0.000033351 4 6 0.000105274 0.000007404 -0.000042916 5 6 0.000103524 -0.000007070 0.000043306 6 6 0.000189540 -0.000104880 -0.000033636 7 1 0.000051602 -0.000110568 0.000009005 8 1 0.000052017 0.000110332 -0.000008993 9 1 -0.000149159 0.000003297 0.000011766 10 1 -0.000018626 -0.000077286 -0.000016704 11 1 -0.000015335 0.000015864 -0.000135786 12 1 -0.000149296 -0.000002949 -0.000011746 13 1 -0.000017630 0.000077018 0.000016659 14 1 -0.000015832 -0.000016116 0.000135632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289644 RMS 0.000109336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151924 RMS 0.000064235 Search for a local minimum. Step number 5 out of a maximum of 81 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 2 3 4 5 DE= -1.17D-05 DEPred=-7.18D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 1.3540D+00 7.1343D-02 Trust test= 1.62D+00 RLast= 2.38D-02 DXMaxT set to 8.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01332 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04210 0.05462 Eigenvalues --- 0.06008 0.09209 0.09329 0.09680 0.12029 Eigenvalues --- 0.12750 0.15956 0.15981 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28081 0.30973 0.31624 Eigenvalues --- 0.32366 0.32395 0.32889 0.33348 0.35138 Eigenvalues --- 0.35141 0.35179 0.35216 0.37282 0.53657 Eigenvalues --- 0.56018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.24131879D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13130 0.02343 -0.33354 0.17881 Iteration 1 RMS(Cart)= 0.00224092 RMS(Int)= 0.00002050 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00002037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77190 0.00014 0.00015 0.00036 0.00049 2.77238 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R7 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R8 2.90982 0.00005 0.00007 -0.00021 -0.00011 2.90971 R9 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07184 R10 2.08514 0.00014 0.00078 -0.00023 0.00055 2.08569 R11 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R12 2.08514 0.00014 0.00078 -0.00023 0.00055 2.08569 R13 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07184 R14 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05580 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A2 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 A3 2.10569 0.00013 0.00084 0.00041 0.00125 2.10694 A4 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A5 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 A6 2.10569 0.00013 0.00084 0.00041 0.00125 2.10694 A7 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A8 2.10696 0.00015 0.00130 0.00016 0.00144 2.10840 A9 2.07201 -0.00015 -0.00080 -0.00016 -0.00098 2.07104 A10 1.95407 -0.00001 -0.00041 -0.00036 -0.00069 1.95338 A11 1.93533 -0.00005 -0.00014 -0.00022 -0.00038 1.93495 A12 1.89203 0.00001 0.00015 0.00029 0.00043 1.89246 A13 1.91822 0.00003 0.00074 -0.00017 0.00053 1.91875 A14 1.91166 0.00002 -0.00047 0.00052 0.00004 1.91171 A15 1.84930 -0.00001 0.00012 -0.00002 0.00012 1.84942 A16 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A17 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A18 1.91821 0.00003 0.00074 -0.00018 0.00053 1.91875 A19 1.89203 0.00001 0.00015 0.00029 0.00042 1.89246 A20 1.93533 -0.00005 -0.00014 -0.00022 -0.00038 1.93495 A21 1.84930 -0.00001 0.00013 -0.00002 0.00012 1.84942 A22 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A23 2.10696 0.00015 0.00130 0.00016 0.00144 2.10840 A24 2.07202 -0.00015 -0.00080 -0.00016 -0.00098 2.07104 D1 -0.23635 -0.00007 -0.00318 -0.00062 -0.00381 -0.24016 D2 2.92472 -0.00004 -0.00232 -0.00084 -0.00316 2.92156 D3 2.92472 -0.00004 -0.00231 -0.00084 -0.00316 2.92156 D4 -0.19739 -0.00001 -0.00145 -0.00106 -0.00251 -0.19990 D5 -0.03553 0.00003 0.00170 0.00004 0.00174 -0.03380 D6 -3.10539 0.00003 0.00024 -0.00002 0.00023 -3.10517 D7 3.08618 0.00000 0.00079 0.00027 0.00105 3.08723 D8 0.01632 0.00000 -0.00067 0.00021 -0.00046 0.01586 D9 -0.03553 0.00003 0.00169 0.00005 0.00173 -0.03380 D10 -3.10539 0.00003 0.00024 -0.00001 0.00023 -3.10517 D11 3.08618 0.00000 0.00079 0.00026 0.00105 3.08723 D12 0.01632 0.00000 -0.00067 0.00021 -0.00046 0.01586 D13 0.52214 0.00001 0.00091 0.00100 0.00192 0.52405 D14 2.67145 0.00002 0.00146 0.00036 0.00183 2.67328 D15 -1.58857 -0.00001 0.00163 0.00039 0.00201 -1.58656 D16 -2.68976 0.00002 0.00241 0.00108 0.00349 -2.68628 D17 -0.54045 0.00003 0.00296 0.00043 0.00340 -0.53705 D18 1.48271 0.00000 0.00313 0.00046 0.00358 1.48629 D19 -0.73157 -0.00005 -0.00232 -0.00138 -0.00372 -0.73528 D20 1.36774 -0.00003 -0.00270 -0.00090 -0.00360 1.36414 D21 -2.89052 -0.00001 -0.00239 -0.00072 -0.00313 -2.89365 D22 -2.89052 -0.00001 -0.00239 -0.00072 -0.00313 -2.89365 D23 -0.79121 0.00001 -0.00277 -0.00024 -0.00301 -0.79422 D24 1.23371 0.00003 -0.00246 -0.00006 -0.00254 1.23117 D25 1.36774 -0.00003 -0.00269 -0.00091 -0.00360 1.36414 D26 -2.81614 -0.00001 -0.00307 -0.00042 -0.00348 -2.81962 D27 -0.79122 0.00001 -0.00276 -0.00025 -0.00300 -0.79422 D28 0.52214 0.00001 0.00090 0.00101 0.00191 0.52405 D29 -2.68976 0.00002 0.00241 0.00108 0.00349 -2.68628 D30 -1.58858 -0.00001 0.00163 0.00039 0.00201 -1.58656 D31 1.48271 0.00000 0.00314 0.00046 0.00359 1.48629 D32 2.67145 0.00002 0.00145 0.00036 0.00183 2.67328 D33 -0.54045 0.00003 0.00296 0.00043 0.00340 -0.53705 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006500 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.707599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252978 0.722558 0.118300 2 6 0 1.251386 -0.725319 -0.118304 3 6 0 0.104068 -1.423597 -0.092448 4 6 0 -1.204289 -0.734978 0.224866 5 6 0 -1.202667 0.737620 -0.224898 6 6 0 0.107199 1.423358 0.092430 7 1 0 2.204221 1.219237 0.296247 8 1 0 2.201537 -1.224090 -0.296240 9 1 0 0.105059 -2.502196 -0.234242 10 1 0 -2.046347 -1.265424 -0.235133 11 1 0 -1.369337 0.790816 -1.314644 12 1 0 0.110563 2.501953 0.234224 13 1 0 -2.043560 1.269917 0.235093 14 1 0 -1.371088 -0.787807 1.314611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467083 0.000000 3 C 2.443438 1.343354 0.000000 4 C 2.859008 2.479557 1.512178 0.000000 5 C 2.479557 2.859008 2.529023 1.539751 0.000000 6 C 1.343353 2.443437 2.852953 2.529023 1.512178 7 H 1.087759 2.204778 3.397984 3.929630 3.480005 8 H 2.204778 1.087759 2.116769 3.480005 3.929631 9 H 3.441081 2.117734 1.087880 2.246827 3.493800 10 H 3.868143 3.343712 2.160941 1.096373 2.173496 11 H 2.989067 3.255470 2.927167 2.173794 1.103701 12 H 2.117734 3.441080 3.939123 3.493801 2.246828 13 H 3.343711 3.868143 3.460434 2.173496 1.096373 14 H 3.255469 2.989066 2.135445 1.103701 2.173793 6 7 8 9 10 6 C 0.000000 7 H 2.116768 0.000000 8 H 3.397984 2.514139 0.000000 9 H 3.939123 4.305457 2.456139 0.000000 10 H 3.460435 4.952094 4.248525 2.481563 0.000000 11 H 2.135445 3.943201 4.224705 3.766303 2.419051 12 H 1.087880 2.456137 4.305456 5.026031 4.366427 13 H 2.160940 4.248524 4.952094 4.366426 2.578580 14 H 2.927167 4.224704 3.943200 2.741730 1.756644 11 12 13 14 11 H 0.000000 12 H 2.741730 0.000000 13 H 1.756645 2.481564 0.000000 14 H 3.066763 3.766304 2.419050 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260297 -0.726133 -0.103953 2 6 0 1.260291 0.726143 0.103952 3 6 0 0.113739 1.425029 0.064251 4 6 0 -1.195370 0.731700 -0.239409 5 6 0 -1.195364 -0.731710 0.239409 6 6 0 0.113751 -1.425028 -0.064250 7 1 0 2.210997 -1.227279 -0.272009 8 1 0 2.210987 1.227296 0.272009 9 1 0 0.115912 2.506222 0.184672 10 1 0 -2.036849 1.272067 0.209980 11 1 0 -1.362099 -0.763147 1.329990 12 1 0 0.115934 -2.506221 -0.184671 13 1 0 -2.036838 -1.272084 -0.209981 14 1 0 -1.362104 0.763136 -1.329990 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548309 5.0408562 2.6736264 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574513286 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\631G cyclohex.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000000 -0.000009 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418911806 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 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 -0.000029990 0.000091889 0.000010129 2 6 -0.000030381 -0.000092011 -0.000010167 3 6 0.000053696 -0.000003698 -0.000023745 4 6 -0.000044492 0.000044318 0.000053819 5 6 -0.000044453 -0.000044312 -0.000053960 6 6 0.000053511 0.000003787 0.000023801 7 1 0.000004160 -0.000007550 0.000002033 8 1 0.000004158 0.000007508 -0.000002035 9 1 -0.000000133 -0.000007499 0.000005807 10 1 0.000006899 -0.000006522 0.000005902 11 1 0.000010219 -0.000000973 0.000034146 12 1 -0.000000218 0.000007474 -0.000005803 13 1 0.000006792 0.000006620 -0.000005883 14 1 0.000010233 0.000000969 -0.000034043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092011 RMS 0.000031869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070676 RMS 0.000014019 Search for a local minimum. Step number 6 out of a maximum of 81 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 2 3 4 5 6 DE= -1.70D-06 DEPred=-1.71D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3540D+00 4.7954D-02 Trust test= 9.95D-01 RLast= 1.60D-02 DXMaxT set to 8.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01337 0.01634 0.01976 Eigenvalues --- 0.02229 0.02345 0.03814 0.04230 0.05462 Eigenvalues --- 0.05998 0.09007 0.09324 0.09581 0.12024 Eigenvalues --- 0.12267 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20941 0.21999 0.28063 0.30971 0.31651 Eigenvalues --- 0.32366 0.32889 0.32983 0.33243 0.35137 Eigenvalues --- 0.35140 0.35179 0.35217 0.38155 0.53653 Eigenvalues --- 0.55704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.68048425D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25460 -0.28593 0.01616 0.05065 -0.03548 Iteration 1 RMS(Cart)= 0.00077595 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R7 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 R10 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R13 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 R14 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00007 2.06906 A3 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A12 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A13 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A14 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A17 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A18 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A19 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A20 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A21 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A22 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 D1 -0.24016 0.00000 -0.00068 0.00004 -0.00063 -0.24079 D2 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D3 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D4 -0.19990 0.00000 -0.00061 -0.00007 -0.00068 -0.20058 D5 -0.03380 0.00000 0.00009 -0.00005 0.00004 -0.03376 D6 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10504 D7 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D8 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D9 -0.03380 0.00000 0.00009 -0.00005 0.00004 -0.03376 D10 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10504 D11 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D12 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D13 0.52405 0.00000 0.00097 0.00007 0.00104 0.52509 D14 2.67328 0.00001 0.00083 0.00023 0.00105 2.67434 D15 -1.58656 0.00000 0.00101 0.00019 0.00120 -1.58536 D16 -2.68628 0.00000 0.00103 -0.00007 0.00096 -2.68532 D17 -0.53705 0.00000 0.00089 0.00008 0.00097 -0.53607 D18 1.48629 0.00000 0.00107 0.00005 0.00112 1.48742 D19 -0.73528 -0.00001 -0.00144 -0.00011 -0.00154 -0.73683 D20 1.36414 -0.00001 -0.00149 -0.00019 -0.00168 1.36247 D21 -2.89365 0.00000 -0.00131 -0.00017 -0.00147 -2.89512 D22 -2.89365 0.00000 -0.00131 -0.00017 -0.00147 -2.89512 D23 -0.79422 0.00000 -0.00136 -0.00025 -0.00161 -0.79583 D24 1.23117 0.00000 -0.00118 -0.00023 -0.00140 1.22977 D25 1.36414 -0.00001 -0.00149 -0.00019 -0.00168 1.36247 D26 -2.81962 0.00000 -0.00153 -0.00027 -0.00181 -2.82143 D27 -0.79422 0.00000 -0.00136 -0.00025 -0.00161 -0.79583 D28 0.52405 0.00000 0.00097 0.00007 0.00104 0.52509 D29 -2.68628 0.00000 0.00103 -0.00007 0.00096 -2.68532 D30 -1.58656 0.00000 0.00101 0.00020 0.00121 -1.58536 D31 1.48629 0.00000 0.00107 0.00005 0.00112 1.48742 D32 2.67328 0.00001 0.00083 0.00023 0.00106 2.67434 D33 -0.53705 0.00000 0.00089 0.00008 0.00097 -0.53607 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002599 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-5.146312D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252825 0.722559 0.118658 2 6 0 1.251234 -0.725319 -0.118662 3 6 0 0.103933 -1.423593 -0.092771 4 6 0 -1.204240 -0.734805 0.225284 5 6 0 -1.202618 0.737448 -0.225316 6 6 0 0.107064 1.423355 0.092754 7 1 0 2.204071 1.219039 0.297156 8 1 0 2.201387 -1.223891 -0.297149 9 1 0 0.104782 -2.502149 -0.234955 10 1 0 -2.046666 -1.265491 -0.233759 11 1 0 -1.368353 0.789939 -1.315186 12 1 0 0.110284 2.501906 0.234937 13 1 0 -2.043879 1.269986 0.233718 14 1 0 -1.370102 -0.786932 1.315153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480005 8 H 2.204843 1.087760 2.116828 3.480006 3.929283 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 3.868228 3.343827 2.161007 1.096371 2.173535 11 H 2.988482 3.254214 2.926030 2.173667 1.103649 12 H 2.117781 3.441189 3.939160 3.493476 2.246967 13 H 3.343827 3.868228 3.460500 2.173535 1.096371 14 H 3.254214 2.988482 2.135502 1.103649 2.173667 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248730 2.481542 0.000000 11 H 2.135502 3.942840 4.223145 3.764952 2.419585 12 H 1.087887 2.456331 4.305507 5.026072 4.366394 13 H 2.161007 4.248729 4.952124 4.366394 2.578214 14 H 2.926030 4.223144 3.942840 2.742277 1.756669 11 12 13 14 11 H 0.000000 12 H 2.742277 0.000000 13 H 1.756669 2.481542 0.000000 14 H 3.066792 3.764952 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260194 -0.726168 -0.104181 2 6 0 1.260198 0.726161 0.104181 3 6 0 0.113669 1.425043 0.064320 4 6 0 -1.195262 0.731485 -0.239954 5 6 0 -1.195267 -0.731478 0.239954 6 6 0 0.113660 -1.425044 -0.064320 7 1 0 2.210892 -1.227163 -0.272703 8 1 0 2.210900 1.227149 0.272704 9 1 0 0.115706 2.506221 0.184940 10 1 0 -2.037105 1.272160 0.208377 11 1 0 -1.361065 -0.762014 1.330651 12 1 0 0.115691 -2.506222 -0.184939 13 1 0 -2.037112 -1.272147 -0.208378 14 1 0 -1.361060 0.762022 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411553 2.6739988 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609365969 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\631G cyclohex.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 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 -0.000007812 0.000016718 0.000000950 2 6 -0.000007853 -0.000016695 -0.000000969 3 6 0.000016706 -0.000000095 0.000000772 4 6 -0.000018457 0.000010622 0.000007409 5 6 -0.000018416 -0.000010624 -0.000007400 6 6 0.000016742 0.000000089 -0.000000790 7 1 0.000001294 -0.000001998 -0.000001805 8 1 0.000001285 0.000002001 0.000001819 9 1 0.000001345 0.000000255 0.000003139 10 1 0.000005587 0.000000644 0.000001008 11 1 0.000001339 0.000002031 0.000004334 12 1 0.000001344 -0.000000263 -0.000003124 13 1 0.000005550 -0.000000654 -0.000001009 14 1 0.000001347 -0.000002031 -0.000004334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018457 RMS 0.000007581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012513 RMS 0.000003252 Search for a local minimum. Step number 7 out of a maximum of 81 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 2 3 4 5 6 7 DE= -6.59D-08 DEPred=-5.15D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.22D-03 DXMaxT set to 8.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01335 0.01634 0.01963 Eigenvalues --- 0.02260 0.02346 0.03815 0.04207 0.05462 Eigenvalues --- 0.06014 0.08886 0.09322 0.09409 0.12022 Eigenvalues --- 0.12073 0.15942 0.15958 0.15998 0.20503 Eigenvalues --- 0.20976 0.21999 0.28052 0.30971 0.31385 Eigenvalues --- 0.32333 0.32366 0.32889 0.33394 0.35043 Eigenvalues --- 0.35139 0.35160 0.35179 0.35467 0.53652 Eigenvalues --- 0.54560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07483 -0.08764 0.00926 -0.00368 0.00722 Iteration 1 RMS(Cart)= 0.00021219 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R10 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R13 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A13 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A14 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A18 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A19 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A20 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A21 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D2 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D3 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D4 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D5 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D6 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D7 3.08729 0.00000 -0.00001 0.00002 0.00001 3.08730 D8 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D9 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D10 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D11 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D12 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D13 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D14 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D15 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D16 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D17 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D18 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D19 -0.73683 0.00000 0.00038 0.00002 0.00040 -0.73643 D20 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D21 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D22 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D23 -0.79583 0.00000 0.00045 0.00001 0.00047 -0.79536 D24 1.22977 0.00000 0.00041 0.00006 0.00047 1.23023 D25 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D26 -2.82143 0.00000 0.00049 -0.00003 0.00047 -2.82096 D27 -0.79583 0.00000 0.00045 0.00001 0.00047 -0.79536 D28 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D29 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D30 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D31 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D32 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D33 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-3.774259D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8645 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4323 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9451 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5317 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5317 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9451 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4323 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.8645 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8887 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9341 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0857 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.2283 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.8343 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8574 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7148 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.2227 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.0636 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.8782 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8782 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5977 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.4605 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.0636 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.6559 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.5977 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0856 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8574 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.8343 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.2226 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.2282 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -30.7148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252825 0.722559 0.118658 2 6 0 1.251234 -0.725319 -0.118662 3 6 0 0.103933 -1.423593 -0.092771 4 6 0 -1.204240 -0.734805 0.225284 5 6 0 -1.202618 0.737448 -0.225316 6 6 0 0.107064 1.423355 0.092754 7 1 0 2.204071 1.219039 0.297156 8 1 0 2.201387 -1.223891 -0.297149 9 1 0 0.104782 -2.502149 -0.234955 10 1 0 -2.046666 -1.265491 -0.233759 11 1 0 -1.368353 0.789939 -1.315186 12 1 0 0.110284 2.501906 0.234937 13 1 0 -2.043879 1.269986 0.233718 14 1 0 -1.370102 -0.786932 1.315153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480005 8 H 2.204843 1.087760 2.116828 3.480006 3.929283 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 3.868228 3.343827 2.161007 1.096371 2.173535 11 H 2.988482 3.254214 2.926030 2.173667 1.103649 12 H 2.117781 3.441189 3.939160 3.493476 2.246967 13 H 3.343827 3.868228 3.460500 2.173535 1.096371 14 H 3.254214 2.988482 2.135502 1.103649 2.173667 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248730 2.481542 0.000000 11 H 2.135502 3.942840 4.223145 3.764952 2.419585 12 H 1.087887 2.456331 4.305507 5.026072 4.366394 13 H 2.161007 4.248729 4.952124 4.366394 2.578214 14 H 2.926030 4.223144 3.942840 2.742277 1.756669 11 12 13 14 11 H 0.000000 12 H 2.742277 0.000000 13 H 1.756669 2.481542 0.000000 14 H 3.066792 3.764952 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260194 -0.726168 -0.104181 2 6 0 1.260198 0.726161 0.104181 3 6 0 0.113669 1.425043 0.064320 4 6 0 -1.195262 0.731485 -0.239954 5 6 0 -1.195267 -0.731478 0.239954 6 6 0 0.113660 -1.425044 -0.064320 7 1 0 2.210892 -1.227163 -0.272703 8 1 0 2.210900 1.227149 0.272704 9 1 0 0.115706 2.506221 0.184940 10 1 0 -2.037105 1.272160 0.208377 11 1 0 -1.361065 -0.762014 1.330651 12 1 0 0.115691 -2.506222 -0.184939 13 1 0 -2.037112 -1.272147 -0.208378 14 1 0 -1.361060 0.762022 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411553 2.6739988 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11372 0.10152 0.69261 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 4 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 5 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX -0.00016 0.00101 -0.00165 -0.00203 0.00130 8 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 9 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 -0.00184 0.11375 -0.10149 0.69262 17 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 18 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 19 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 20 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 22 3PX -0.00016 -0.00101 -0.00165 0.00203 0.00130 23 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 24 3PZ 0.00002 -0.00014 -0.00023 0.00018 0.00014 25 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 -0.02480 0.69243 -0.69404 -0.11409 32 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 33 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 34 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 35 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 36 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 37 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 38 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 39 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 48 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 49 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 50 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 51 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 52 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 53 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 54 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 55 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 62 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 63 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 64 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 65 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 66 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 67 3PX -0.00104 -0.00116 0.00164 0.00116 -0.00021 68 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 69 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 70 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 73 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 0.02480 0.69221 0.69425 -0.11409 77 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 78 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 79 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 80 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 81 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 82 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 83 3PY 0.00130 0.00170 -0.00188 -0.00162 0.00154 84 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 85 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 88 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 89 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 98 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 99 11 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 100 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00095 0.00109 0.00008 103 13 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 106 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10588 -0.07316 -0.07804 2 2S 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-0.00463 -0.00865 -0.01138 -0.02713 23 3PY -0.00300 -0.00393 0.00713 -0.02163 -0.03018 24 3PZ -0.00070 -0.00060 0.00036 -0.00231 -0.00820 25 4XX 0.00623 0.00269 0.00132 -0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 0.00654 0.00636 28 4XY 0.00015 -0.00048 -0.00095 0.00506 -0.00048 29 4XZ 0.00001 0.00140 -0.00130 -0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 0.00033 0.00010 31 3 C 1S 0.10186 -0.09271 0.01520 0.12679 0.01449 32 2S 0.00550 0.17663 -0.02993 -0.24689 -0.02807 33 2PX 0.00015 0.01119 -0.10978 -0.02206 -0.16967 34 2PY -0.00014 -0.05461 0.01063 0.02039 0.00572 35 2PZ 0.00001 -0.00629 -0.01061 0.00578 -0.03167 36 3S -0.00799 0.11312 -0.02380 -0.19779 -0.04087 37 3PX -0.00095 -0.00119 -0.01982 0.00003 -0.04194 38 3PY 0.00296 -0.00356 0.00227 -0.00034 0.00748 39 3PZ 0.00020 -0.00043 -0.00185 0.00085 -0.00809 40 4XX -0.00065 0.00303 0.00194 -0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 -0.00092 -0.00025 42 4ZZ -0.00087 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0.00010 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 92 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 93 8 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 94 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 98 2S 0.00093 0.00165 0.00053 0.00000 0.00001 99 11 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 100 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 101 12 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 102 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 104 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 105 14 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 106 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 100 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 104 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00001 -0.00068 0.21739 94 2S -0.00068 -0.00373 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 99 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 102 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 96 97 98 99 100 96 2S 0.15729 97 10 H 1S -0.00064 0.21525 98 2S -0.00284 0.11367 0.15703 99 11 H 1S 0.00000 -0.00002 -0.00090 0.21337 100 2S 0.00003 -0.00118 -0.00487 0.11382 0.16548 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 102 2S 0.00001 0.00000 -0.00014 0.00020 0.00213 103 13 H 1S 0.00000 0.00000 -0.00005 -0.00046 -0.00766 104 2S -0.00014 -0.00005 0.00002 -0.00741 -0.02222 105 14 H 1S 0.00020 -0.00046 -0.00741 0.00000 0.00047 106 2S 0.00213 -0.00766 -0.02222 0.00047 0.00576 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S -0.00001 -0.00064 0.21525 104 2S -0.00067 -0.00284 0.11367 0.15703 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00090 0.21337 106 2S 0.00000 0.00003 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53050 98 2S 0.32998 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 11 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 14 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.000777 -0.007369 -0.035830 2 C -0.047882 0.361585 -0.035830 0.003142 0.003809 0.005068 3 C 0.005827 -0.050021 0.361438 -0.029602 0.001472 0.000278 4 C -0.000093 0.006482 -0.051529 0.364904 -0.036899 0.003777 5 C 0.006482 -0.000093 0.003777 -0.032908 0.359874 -0.051529 6 C -0.050021 0.005827 0.000278 0.003799 -0.041263 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000009 -0.000178 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008026 0.600692 -0.004162 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004162 0.599606 -0.006978 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006978 0.606490 0.002543 12 H -0.008026 -0.000167 0.000013 -0.000140 0.002543 0.600692 13 H -0.000148 0.000009 -0.000140 -0.000081 -0.037742 -0.004162 14 H 0.000007 -0.000178 0.002543 -0.037742 0.006698 0.000035 13 14 1 C 0.003142 0.003809 2 C 0.000777 -0.007369 3 C 0.003799 -0.041263 4 C -0.032908 0.359874 5 C 0.364904 -0.036899 6 C -0.029602 0.001472 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002543 10 H -0.000081 -0.037742 11 H -0.037742 0.006698 12 H -0.004162 0.000035 13 H 0.599606 -0.006978 14 H -0.006978 0.606490 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.139525 11 H 0.149503 12 H 0.126011 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609365969D+02 E-N=-9.769113157517D+02 KE= 2.310703016236D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264765 25 V 0.097600 0.948797 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482374 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045149 46 V 0.637386 2.140979 47 V 0.643076 2.561524 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671699 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192685 64 V 1.066504 2.232262 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443749 69 V 1.385946 2.442058 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703016236D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C6H8|MW4015|19-Nov -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,1.2528252406,0.722 5588395,0.1186583875|C,1.2512337885,-0.7253194452,-0.1186623333|C,0.10 39334095,-1.423593286,-0.0927711166|C,-1.2042403877,-0.7348054444,0.22 52840926|C,-1.2026183055,0.7374477189,-0.2253156808|C,0.1070643364,1.4 233553955,0.0927540696|H,2.2040709413,1.2190389549,0.297155798|H,2.201 3868241,-1.2238912267,-0.2971494433|H,0.1047817675,-2.5021486611,-0.23 4955103|H,-2.0466662245,-1.2654911896,-0.2337585459|H,-1.368352604,0.7 899391665,-1.3151863973|H,0.1102843877,2.5019063919,0.2349374141|H,-2. 043879338,1.2699857572,0.2337178737|H,-1.370101836,-0.7869319715,1.315 1529848||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.613 e-009|RMSF=7.581e-006|Dipole=-0.1485156,0.0001635,-0.000001|Quadrupole =1.152242,0.8934948,-2.0457368,-0.0002869,0.0004104,0.357259|PG=C01 [X (C6H8)]||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 16:26:39 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\y3com\exercise (2)\631G cyclohex.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2528252406,0.7225588395,0.1186583875 C,0,1.2512337885,-0.7253194452,-0.1186623333 C,0,0.1039334095,-1.423593286,-0.0927711166 C,0,-1.2042403877,-0.7348054444,0.2252840926 C,0,-1.2026183055,0.7374477189,-0.2253156808 C,0,0.1070643364,1.4233553955,0.0927540696 H,0,2.2040709413,1.2190389549,0.297155798 H,0,2.2013868241,-1.2238912267,-0.2971494433 H,0,0.1047817675,-2.5021486611,-0.234955103 H,0,-2.0466662245,-1.2654911896,-0.2337585459 H,0,-1.368352604,0.7899391665,-1.3151863973 H,0,0.1102843877,2.5019063919,0.2349374141 H,0,-2.043879338,1.2699857572,0.2337178737 H,0,-1.370101836,-0.7869319715,1.3151529848 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5487 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5487 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.8645 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 108.4323 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.9451 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5317 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9697 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5317 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.9451 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.4323 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.8645 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9697 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -13.7962 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.3557 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 167.3557 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -11.4924 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9341 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -177.9059 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 176.8887 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9341 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -177.9059 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 30.0857 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 153.2283 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -90.8343 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -153.8574 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -30.7148 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 85.2227 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -42.217 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 78.0636 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -165.8782 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -165.8782 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -45.5977 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 70.4605 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 78.0636 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -161.6559 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -45.5977 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 30.0856 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -153.8574 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -90.8343 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 85.2226 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 153.2282 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -30.7148 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252825 0.722559 0.118658 2 6 0 1.251234 -0.725319 -0.118662 3 6 0 0.103933 -1.423593 -0.092771 4 6 0 -1.204240 -0.734805 0.225284 5 6 0 -1.202618 0.737448 -0.225316 6 6 0 0.107064 1.423355 0.092754 7 1 0 2.204071 1.219039 0.297156 8 1 0 2.201387 -1.223891 -0.297149 9 1 0 0.104782 -2.502149 -0.234955 10 1 0 -2.046666 -1.265491 -0.233759 11 1 0 -1.368353 0.789939 -1.315186 12 1 0 0.110284 2.501906 0.234937 13 1 0 -2.043879 1.269986 0.233718 14 1 0 -1.370102 -0.786932 1.315153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480005 8 H 2.204843 1.087760 2.116828 3.480006 3.929283 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 3.868228 3.343827 2.161007 1.096371 2.173535 11 H 2.988482 3.254214 2.926030 2.173667 1.103649 12 H 2.117781 3.441189 3.939160 3.493476 2.246967 13 H 3.343827 3.868228 3.460500 2.173535 1.096371 14 H 3.254214 2.988482 2.135502 1.103649 2.173667 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248730 2.481542 0.000000 11 H 2.135502 3.942840 4.223145 3.764952 2.419585 12 H 1.087887 2.456331 4.305507 5.026072 4.366394 13 H 2.161007 4.248729 4.952124 4.366394 2.578214 14 H 2.926030 4.223144 3.942840 2.742277 1.756669 11 12 13 14 11 H 0.000000 12 H 2.742277 0.000000 13 H 1.756669 2.481542 0.000000 14 H 3.066792 3.764952 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260194 -0.726168 -0.104181 2 6 0 1.260198 0.726161 0.104181 3 6 0 0.113669 1.425043 0.064320 4 6 0 -1.195262 0.731485 -0.239954 5 6 0 -1.195267 -0.731478 0.239954 6 6 0 0.113660 -1.425044 -0.064320 7 1 0 2.210892 -1.227163 -0.272703 8 1 0 2.210900 1.227149 0.272704 9 1 0 0.115706 2.506221 0.184940 10 1 0 -2.037105 1.272160 0.208377 11 1 0 -1.361065 -0.762014 1.330651 12 1 0 0.115691 -2.506222 -0.184939 13 1 0 -2.037112 -1.272147 -0.208378 14 1 0 -1.361060 0.762022 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411553 2.6739988 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.381420798878 -1.372259569901 -0.196874143213 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.381420798878 -1.372259569901 -0.196874143213 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.381420798878 -1.372259569901 -0.196874143213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.381420798878 -1.372259569901 -0.196874143213 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.381429466898 1.372244978779 0.196873850171 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.381429466898 1.372244978779 0.196873850171 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.381429466898 1.372244978779 0.196873850171 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.381429466898 1.372244978779 0.196873850171 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.214803321726 2.692941638595 0.121548127929 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.214803321726 2.692941638595 0.121548127929 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.214803321726 2.692941638595 0.121548127929 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.214803321726 2.692941638595 0.121548127929 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.258718049908 1.382306660092 -0.453446982597 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.258718049908 1.382306660092 -0.453446982597 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.258718049908 1.382306660092 -0.453446982597 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.258718049908 1.382306660092 -0.453446982597 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.258726857062 -1.382292837266 0.453446927718 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.258726857062 -1.382292837266 0.453446927718 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.258726857062 -1.382292837266 0.453446927718 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.258726857062 -1.382292837266 0.453446927718 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.214786490517 -2.692942844137 -0.121547945328 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.214786490517 -2.692942844137 -0.121547945328 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.214786490517 -2.692942844137 -0.121547945328 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.214786490517 -2.692942844137 -0.121547945328 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.177980363743 -2.319001327249 -0.515334565104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.177980363743 -2.319001327249 -0.515334565104 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.177994957199 2.318975353891 0.515334947126 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.177994957199 2.318975353891 0.515334947126 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.218653585973 4.736071665720 0.349485606988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.218653585973 4.736071665720 0.349485606988 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.849569624916 2.404033956121 0.393776355584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.849569624916 2.404033956121 0.393776355584 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.572039950366 -1.439997241849 2.514565532896 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.572039950366 -1.439997241849 2.514565532896 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.218624410179 -4.736073053445 -0.349484164736 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.218624410179 -4.736073053445 -0.349484164736 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.849584283890 -2.404010291122 -0.393777073630 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.849584283890 -2.404010291122 -0.393777073630 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.572030484216 1.440012780960 -2.514565647198 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.572030484216 1.440012780960 -2.514565647198 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609365969 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\631G cyclohex.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11373 0.10152 0.69261 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 4 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 5 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX -0.00016 0.00101 -0.00165 -0.00203 0.00130 8 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 9 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 -0.00184 0.11375 -0.10149 0.69262 17 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 18 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 19 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 20 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 22 3PX -0.00016 -0.00101 -0.00165 0.00203 0.00130 23 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 24 3PZ 0.00002 -0.00014 -0.00023 0.00018 0.00014 25 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 -0.02480 0.69242 -0.69405 -0.11409 32 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 33 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 34 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 35 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 36 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 37 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 38 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 39 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 48 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 49 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 50 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 51 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 52 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 53 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 54 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 55 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70173 0.70184 -0.02279 -0.02494 0.00257 62 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 63 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 64 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 65 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 66 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 67 3PX -0.00104 -0.00116 0.00164 0.00116 -0.00021 68 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 69 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 70 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 73 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 0.02480 0.69222 0.69424 -0.11409 77 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 78 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 79 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 80 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 81 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 82 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 83 3PY 0.00130 0.00170 -0.00188 -0.00162 0.00154 84 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 85 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 88 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 89 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 98 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 99 11 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 100 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00095 0.00109 0.00008 103 13 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 106 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10588 -0.07316 -0.07804 2 2S 0.03505 0.18077 -0.20690 0.14546 0.15889 3 2PX -0.00018 -0.05350 -0.00091 -0.06342 -0.00987 4 2PY 0.00030 0.02014 -0.03760 -0.08558 -0.09619 5 2PZ 0.00005 0.00799 -0.00638 -0.00081 -0.01615 6 3S -0.01718 0.11809 -0.15157 0.09249 0.11541 7 3PX 0.00370 -0.00463 -0.00865 0.01138 0.02713 8 3PY -0.00300 0.00393 -0.00713 -0.02163 -0.03018 9 3PZ -0.00070 0.00060 -0.00036 -0.00231 -0.00820 10 4XX -0.00623 0.00269 0.00132 0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 -0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 -0.00654 -0.00636 13 4XY 0.00015 0.00048 0.00095 0.00506 -0.00048 14 4XZ 0.00001 -0.00140 0.00130 -0.00131 -0.00073 15 4YZ 0.00008 0.00181 -0.00267 -0.00033 -0.00010 16 2 C 1S -0.69476 -0.09472 0.10589 0.07315 0.07804 17 2S -0.03505 0.18077 -0.20690 -0.14545 -0.15889 18 2PX 0.00018 -0.05350 -0.00091 0.06342 0.00987 19 2PY 0.00030 -0.02014 0.03760 -0.08558 -0.09619 20 2PZ 0.00005 -0.00799 0.00638 -0.00081 -0.01615 21 3S 0.01718 0.11809 -0.15158 -0.09249 -0.11541 22 3PX -0.00370 -0.00463 -0.00865 -0.01138 -0.02713 23 3PY -0.00300 -0.00393 0.00713 -0.02163 -0.03018 24 3PZ -0.00070 -0.00060 0.00036 -0.00231 -0.00820 25 4XX 0.00623 0.00269 0.00132 -0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 0.00654 0.00636 28 4XY 0.00015 -0.00048 -0.00095 0.00506 -0.00048 29 4XZ 0.00001 0.00140 -0.00130 -0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 0.00033 0.00010 31 3 C 1S 0.10186 -0.09271 0.01520 0.12679 0.01449 32 2S 0.00550 0.17663 -0.02993 -0.24689 -0.02807 33 2PX 0.00015 0.01119 -0.10978 -0.02206 -0.16967 34 2PY -0.00014 -0.05461 0.01063 0.02039 0.00572 35 2PZ 0.00001 -0.00629 -0.01061 0.00578 -0.03167 36 3S -0.00799 0.11312 -0.02380 -0.19779 -0.04087 37 3PX -0.00095 -0.00119 -0.01982 0.00003 -0.04194 38 3PY 0.00296 -0.00356 0.00227 -0.00034 0.00748 39 3PZ 0.00020 -0.00043 -0.00185 0.00085 -0.00809 40 4XX -0.00065 0.00303 0.00194 -0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 -0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00191 0.01192 0.00209 43 4XY -0.00005 -0.00075 0.00968 0.00131 0.00816 44 4XZ 0.00003 0.00183 0.00154 -0.00233 0.00231 45 4YZ 0.00001 0.00156 0.00077 -0.00205 0.00182 46 4 C 1S -0.00186 -0.08894 -0.11096 0.06272 -0.10245 47 2S -0.00027 0.16567 0.21507 -0.12107 0.20646 48 2PX 0.00004 0.03693 -0.02490 -0.04252 -0.01910 49 2PY 0.00000 -0.01987 -0.04045 -0.06396 0.09801 50 2PZ -0.00001 0.01382 0.01052 -0.00032 -0.04015 51 3S 0.00313 0.13095 0.18364 -0.10490 0.20506 52 3PX 0.00096 0.00843 -0.01144 -0.00690 -0.00975 53 3PY -0.00038 -0.00474 -0.00567 -0.01380 0.03514 54 3PZ 0.00051 -0.00131 0.00140 0.00217 -0.01682 55 4XX -0.00009 0.00171 -0.00510 -0.00599 0.00011 56 4YY -0.00005 0.00109 0.00325 0.00634 -0.01019 57 4ZZ -0.00003 -0.00287 0.00019 0.00083 0.00339 58 4XY 0.00000 0.00029 -0.00218 -0.00385 -0.00312 59 4XZ 0.00002 0.00126 -0.00145 -0.00135 -0.00163 60 4YZ -0.00004 -0.00109 -0.00195 -0.00305 0.00532 61 5 C 1S 0.00186 -0.08894 -0.11096 -0.06272 0.10245 62 2S 0.00027 0.16567 0.21507 0.12106 -0.20646 63 2PX -0.00004 0.03693 -0.02489 0.04252 0.01910 64 2PY 0.00000 0.01987 0.04045 -0.06396 0.09801 65 2PZ -0.00001 -0.01382 -0.01052 -0.00032 -0.04015 66 3S -0.00313 0.13095 0.18364 0.10490 -0.20506 67 3PX -0.00096 0.00843 -0.01144 0.00690 0.00975 68 3PY -0.00038 0.00474 0.00567 -0.01380 0.03514 69 3PZ 0.00051 0.00131 -0.00140 0.00217 -0.01682 70 4XX 0.00009 0.00171 -0.00510 0.00599 -0.00011 71 4YY 0.00005 0.00109 0.00325 -0.00634 0.01019 72 4ZZ 0.00003 -0.00287 0.00019 -0.00083 -0.00339 73 4XY 0.00000 -0.00029 0.00218 -0.00385 -0.00312 74 4XZ 0.00002 -0.00126 0.00145 -0.00135 -0.00163 75 4YZ 0.00004 -0.00109 -0.00195 0.00305 -0.00532 76 6 C 1S -0.10186 -0.09271 0.01519 -0.12679 -0.01449 77 2S -0.00550 0.17663 -0.02992 0.24689 0.02807 78 2PX -0.00015 0.01119 -0.10978 0.02207 0.16967 79 2PY -0.00014 0.05461 -0.01063 0.02039 0.00572 80 2PZ 0.00001 0.00629 0.01062 0.00578 -0.03167 81 3S 0.00799 0.11312 -0.02379 0.19779 0.04087 82 3PX 0.00095 -0.00119 -0.01982 -0.00003 0.04194 83 3PY 0.00296 0.00356 -0.00227 -0.00034 0.00748 84 3PZ 0.00020 0.00043 0.00185 0.00085 -0.00809 85 4XX 0.00065 0.00303 0.00194 0.00255 -0.00213 86 4YY 0.00076 0.00222 -0.00019 0.00092 0.00025 87 4ZZ 0.00087 -0.00972 0.00191 -0.01192 -0.00209 88 4XY -0.00005 0.00075 -0.00968 0.00131 0.00816 89 4XZ 0.00003 -0.00183 -0.00154 -0.00233 0.00231 90 4YZ -0.00001 0.00156 0.00077 0.00205 -0.00182 91 7 H 1S -0.00029 0.03726 -0.06327 0.04174 0.07658 92 2S 0.00046 0.00411 -0.01426 0.00204 0.02253 93 8 H 1S 0.00029 0.03726 -0.06327 -0.04174 -0.07658 94 2S -0.00046 0.00411 -0.01426 -0.00204 -0.02253 95 9 H 1S -0.00006 0.03672 -0.00650 -0.07585 -0.00979 96 2S -0.00021 0.00377 -0.00150 -0.01736 -0.00454 97 10 H 1S -0.00007 0.04002 0.07234 -0.03993 0.09785 98 2S -0.00016 0.00579 0.01531 -0.00892 0.03809 99 11 H 1S 0.00009 0.04333 0.06717 0.03748 -0.09614 100 2S -0.00010 0.00153 0.01503 0.00566 -0.03500 101 12 H 1S 0.00006 0.03672 -0.00650 0.07585 0.00979 102 2S 0.00021 0.00377 -0.00150 0.01736 0.00454 103 13 H 1S 0.00007 0.04002 0.07234 0.03993 -0.09785 104 2S 0.00016 0.00579 0.01531 0.00892 -0.03809 105 14 H 1S -0.00009 0.04333 0.06717 -0.03748 0.09614 106 2S 0.00010 0.00153 0.01503 -0.00566 0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 -0.00560 -0.06298 0.02964 -0.00779 2 2S -0.11980 0.01183 0.13234 -0.05836 0.01357 3 2PX -0.13459 0.19485 0.08085 -0.10985 -0.15817 4 2PY -0.14376 -0.10994 -0.06823 0.02102 -0.22252 5 2PZ -0.00803 -0.02666 -0.00181 0.07401 -0.02815 6 3S -0.09809 0.01758 0.11924 -0.09696 0.01674 7 3PX -0.05081 0.06871 0.05138 -0.02026 -0.06039 8 3PY -0.03556 -0.03500 -0.02467 0.00015 -0.08068 9 3PZ -0.00030 -0.00776 0.00009 0.03212 -0.01111 10 4XX 0.00362 0.00226 0.00445 -0.00392 0.00124 11 4YY -0.00408 0.00214 -0.00883 0.00341 -0.00362 12 4ZZ 0.00435 0.00015 -0.00409 0.00326 -0.00103 13 4XY 0.00691 0.00126 -0.00955 0.01039 0.00194 14 4XZ 0.00089 -0.00036 -0.00405 -0.00107 0.00080 15 4YZ 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0.02042 -0.11120 -0.10127 31 3 C 1S -0.05540 -0.04868 0.01040 0.00075 -0.04235 32 2S -0.03658 0.17422 0.02885 -0.20469 0.07118 33 2PX 0.14508 0.26493 0.33604 -0.40732 0.19730 34 2PY -0.19885 -0.19958 -0.07904 0.19572 -0.08635 35 2PZ -0.01228 -0.01304 0.02647 -0.02101 0.00513 36 3S 2.47000 1.09083 0.24735 -0.62009 1.60217 37 3PX 0.07867 0.46491 1.06728 -1.32641 -0.20357 38 3PY -0.93128 -0.43687 -0.04527 -0.01370 -0.79285 39 3PZ -0.17283 -0.04091 0.09425 -0.26720 -0.12217 40 4XX 0.20734 0.69291 -0.20753 -0.12670 0.60749 41 4YY 0.20387 -0.40999 0.35479 -0.05608 -0.49057 42 4ZZ -0.36963 -0.37156 -0.02402 0.08759 -0.19476 43 4XY -0.02914 -0.36438 -0.71636 0.67277 0.03181 44 4XZ 0.01007 -0.02198 -0.13996 0.04594 0.16765 45 4YZ 0.12062 -0.02325 0.00454 0.10218 -0.02277 46 4 C 1S -0.02142 0.01296 -0.04021 0.00247 0.04093 47 2S 0.13741 -0.05118 0.06130 -0.00528 0.03379 48 2PX -0.10114 -0.07693 0.18149 -0.12325 -0.11875 49 2PY -0.24723 -0.08380 0.09268 -0.14703 -0.06040 50 2PZ 0.05278 -0.02015 0.04129 0.00252 -0.03274 51 3S -0.26340 -0.13123 0.78769 -0.30383 -1.33060 52 3PX -0.54945 -0.08245 0.40511 -0.48231 -0.35062 53 3PY -0.71772 0.08264 0.28725 -0.69067 -0.00569 54 3PZ 0.03618 0.11133 0.15988 0.06733 -0.17216 55 4XX -0.56401 0.12125 0.18337 -0.33503 0.04200 56 4YY 0.60425 -0.17987 -0.07472 0.32339 -0.06792 57 4ZZ -0.13352 0.13025 -0.18106 0.00177 0.12511 58 4XY -0.09433 -0.18077 0.34377 -0.14869 -0.35470 59 4XZ -0.10000 -0.11252 0.20293 -0.08920 -0.04021 60 4YZ -0.35711 -0.17955 0.05322 -0.18034 -0.00546 61 5 C 1S 0.02142 0.01296 -0.04021 -0.00247 -0.04093 62 2S -0.13741 -0.05118 0.06130 0.00528 -0.03379 63 2PX 0.10114 -0.07693 0.18149 0.12325 0.11875 64 2PY -0.24723 0.08380 -0.09268 -0.14704 -0.06040 65 2PZ 0.05278 0.02015 -0.04129 0.00252 -0.03274 66 3S 0.26340 -0.13124 0.78769 0.30383 1.33060 67 3PX 0.54945 -0.08245 0.40511 0.48231 0.35062 68 3PY -0.71772 -0.08264 -0.28726 -0.69067 -0.00569 69 3PZ 0.03618 -0.11133 -0.15987 0.06733 -0.17216 70 4XX 0.56401 0.12125 0.18337 0.33502 -0.04200 71 4YY -0.60425 -0.17987 -0.07472 -0.32339 0.06792 72 4ZZ 0.13352 0.13025 -0.18106 -0.00177 -0.12511 73 4XY -0.09433 0.18076 -0.34377 -0.14870 -0.35469 74 4XZ -0.09999 0.11252 -0.20293 -0.08920 -0.04021 75 4YZ 0.35711 -0.17956 0.05322 0.18034 0.00546 76 6 C 1S 0.05540 -0.04868 0.01040 -0.00075 0.04235 77 2S 0.03658 0.17422 0.02885 0.20469 -0.07118 78 2PX -0.14508 0.26494 0.33604 0.40732 -0.19730 79 2PY -0.19885 0.19958 0.07904 0.19572 -0.08635 80 2PZ -0.01228 0.01304 -0.02647 -0.02101 0.00513 81 3S -2.47000 1.09084 0.24734 0.62009 -1.60217 82 3PX -0.07867 0.46491 1.06728 1.32641 0.20357 83 3PY -0.93128 0.43688 0.04526 -0.01371 -0.79286 84 3PZ -0.17283 0.04091 -0.09425 -0.26720 -0.12217 85 4XX -0.20733 0.69292 -0.20752 0.12670 -0.60749 86 4YY -0.20387 -0.40999 0.35478 0.05607 0.49057 87 4ZZ 0.36963 -0.37157 -0.02402 -0.08759 0.19476 88 4XY -0.02914 0.36437 0.71637 0.67277 0.03182 89 4XZ 0.01007 0.02198 0.13996 0.04594 0.16765 90 4YZ -0.12062 -0.02324 0.00454 -0.10218 0.02277 91 7 H 1S -0.07208 -0.08629 0.15646 -0.02818 0.29325 92 2S 0.27401 -0.03584 -0.10992 0.01451 0.08908 93 8 H 1S 0.07208 -0.08629 0.15646 0.02818 -0.29325 94 2S -0.27401 -0.03584 -0.10992 -0.01451 -0.08908 95 9 H 1S -0.14757 0.19990 -0.17535 0.03479 0.22476 96 2S 0.24601 -0.02001 0.08335 0.02742 0.03529 97 10 H 1S 0.10333 -0.08784 0.07748 0.01833 -0.04307 98 2S 0.03958 0.02027 0.02455 -0.00970 0.14329 99 11 H 1S -0.06626 -0.01483 0.01268 -0.03113 -0.01736 100 2S 0.02651 0.05399 0.02063 -0.00312 -0.02254 101 12 H 1S 0.14758 0.19990 -0.17535 -0.03479 -0.22476 102 2S -0.24601 -0.02001 0.08335 -0.02742 -0.03529 103 13 H 1S -0.10333 -0.08783 0.07748 -0.01833 0.04307 104 2S -0.03958 0.02027 0.02455 0.00970 -0.14329 105 14 H 1S 0.06626 -0.01483 0.01268 0.03113 0.01736 106 2S -0.02651 0.05399 0.02063 0.00312 0.02254 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 2 2S 1.84344 -0.90976 -0.92897 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3PY 0.02298 -0.16194 -0.04601 -0.03369 -0.16259 24 3PZ 0.00461 -0.00351 0.04075 0.03647 -0.05839 25 4XX -1.12497 -0.42554 0.75036 0.44641 -1.00282 26 4YY -0.99224 -0.60424 0.59779 0.35784 -1.16254 27 4ZZ -1.08017 -0.55318 0.67230 0.29697 -0.90421 28 4XY -0.00402 -0.05636 -0.08099 -0.12157 0.10933 29 4XZ -0.00990 -0.00127 0.00351 0.01644 0.01258 30 4YZ 0.02032 -0.02239 -0.02345 -0.01155 -0.02996 31 3 C 1S -0.15424 -0.29764 -0.15022 -0.26763 0.04993 32 2S 1.08276 1.85280 0.85751 1.52954 -0.18195 33 2PX 0.09429 0.00880 -0.16063 -0.03694 0.17079 34 2PY -0.06784 0.04938 0.06607 0.14314 -0.07328 35 2PZ -0.00089 0.01148 -0.00393 0.01663 0.01551 36 3S 0.22230 0.87026 0.68219 1.81963 -0.47888 37 3PX -0.00211 0.00410 0.24112 -0.06700 -0.25750 38 3PY 0.02901 -0.03267 -0.14487 -0.44801 0.17134 39 3PZ -0.01189 -0.00614 -0.02046 -0.08175 -0.02369 40 4XX -0.52891 -1.15413 -0.59309 -1.26208 0.25502 41 4YY -0.60131 -1.15795 -0.61156 -1.03246 0.19082 42 4ZZ -0.59618 -1.15499 -0.55076 -1.00191 0.15761 43 4XY -0.04328 0.03134 0.15124 0.00858 -0.14817 44 4XZ 0.00964 -0.00203 0.02212 -0.02881 -0.01503 45 4YZ 0.00280 -0.00713 0.03446 -0.01930 0.00297 46 4 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 47 2S 0.56275 0.45019 1.48976 -1.14852 -1.36345 48 2PX 0.04827 0.04792 -0.01424 0.08877 0.02109 49 2PY -0.00805 0.06553 -0.01956 0.02438 -0.06179 50 2PZ 0.00275 0.02216 0.01154 0.00910 0.02084 51 3S 0.30116 0.59238 1.05837 -1.36809 -1.65952 52 3PX -0.09426 -0.02886 -0.00747 -0.27254 0.00209 53 3PY 0.08626 -0.16051 0.09274 -0.05034 0.12195 54 3PZ 0.07184 -0.04363 -0.03896 0.06535 -0.01082 55 4XX -0.31970 -0.24234 -1.00337 0.93027 0.91209 56 4YY -0.31004 -0.37257 -0.91112 0.77930 1.07318 57 4ZZ -0.35849 -0.38354 -1.05724 0.78602 0.94061 58 4XY 0.04584 0.07324 0.03003 0.10513 0.00160 59 4XZ 0.01899 0.03493 0.02542 0.04737 -0.00440 60 4YZ -0.00736 0.03446 -0.03374 0.07517 -0.06835 61 5 C 1S -0.09182 0.10198 -0.27309 0.21538 -0.24994 62 2S 0.56275 -0.45019 1.48976 -1.14852 1.36345 63 2PX 0.04827 -0.04791 -0.01424 0.08877 -0.02109 64 2PY 0.00805 0.06553 0.01956 -0.02438 -0.06179 65 2PZ -0.00275 0.02216 -0.01154 -0.00910 0.02084 66 3S 0.30116 -0.59237 1.05837 -1.36809 1.65952 67 3PX -0.09426 0.02885 -0.00747 -0.27254 -0.00208 68 3PY -0.08626 -0.16051 -0.09274 0.05034 0.12195 69 3PZ -0.07184 -0.04363 0.03896 -0.06535 -0.01082 70 4XX -0.31970 0.24234 -1.00337 0.93026 -0.91209 71 4YY -0.31004 0.37257 -0.91112 0.77930 -1.07318 72 4ZZ -0.35849 0.38354 -1.05724 0.78602 -0.94061 73 4XY -0.04584 0.07324 -0.03003 -0.10513 0.00160 74 4XZ -0.01899 0.03493 -0.02542 -0.04737 -0.00440 75 4YZ -0.00736 -0.03446 -0.03374 0.07517 0.06835 76 6 C 1S -0.15424 0.29764 -0.15022 -0.26763 -0.04993 77 2S 1.08276 -1.85280 0.85751 1.52954 0.18194 78 2PX 0.09429 -0.00880 -0.16063 -0.03694 -0.17079 79 2PY 0.06784 0.04938 -0.06607 -0.14314 -0.07328 80 2PZ 0.00089 0.01148 0.00393 -0.01663 0.01551 81 3S 0.22230 -0.87025 0.68220 1.81963 0.47887 82 3PX -0.00211 -0.00410 0.24112 -0.06700 0.25750 83 3PY -0.02901 -0.03267 0.14487 0.44801 0.17134 84 3PZ 0.01189 -0.00614 0.02046 0.08175 -0.02369 85 4XX -0.52891 1.15413 -0.59309 -1.26208 -0.25502 86 4YY -0.60131 1.15795 -0.61156 -1.03246 -0.19081 87 4ZZ -0.59618 1.15499 -0.55077 -1.00191 -0.15761 88 4XY 0.04327 0.03134 -0.15124 -0.00858 -0.14817 89 4XZ -0.00964 -0.00203 -0.02212 0.02881 -0.01503 90 4YZ 0.00280 0.00713 0.03446 -0.01930 -0.00297 91 7 H 1S 0.12890 -0.05295 -0.06415 -0.03156 -0.06773 92 2S -0.24046 0.07153 0.06757 0.04230 0.14236 93 8 H 1S 0.12890 0.05295 -0.06415 -0.03156 0.06773 94 2S -0.24046 -0.07153 0.06757 0.04230 -0.14236 95 9 H 1S 0.07922 0.12058 0.07728 0.08244 -0.02683 96 2S -0.12292 -0.22120 -0.09178 -0.12081 0.00691 97 10 H 1S 0.02288 0.02419 0.08231 -0.04595 -0.02847 98 2S -0.15973 -0.08200 -0.26727 0.14748 0.26726 99 11 H 1S 0.06571 -0.01927 0.09783 0.00334 0.02178 100 2S -0.09994 0.17781 -0.32740 0.21302 -0.29340 101 12 H 1S 0.07922 -0.12058 0.07728 0.08244 0.02683 102 2S -0.12292 0.22120 -0.09179 -0.12081 -0.00691 103 13 H 1S 0.02288 -0.02419 0.08231 -0.04595 0.02847 104 2S -0.15973 0.08200 -0.26727 0.14748 -0.26726 105 14 H 1S 0.06571 0.01927 0.09783 0.00334 -0.02178 106 2S -0.09994 -0.17781 -0.32740 0.21302 0.29340 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.20181 2 2S -1.09517 3 2PX -0.15666 4 2PY 0.02337 5 2PZ 0.01228 6 3S -2.08013 7 3PX 0.55752 8 3PY -0.36124 9 3PZ -0.08320 10 4XX 0.86512 11 4YY 1.01231 12 4ZZ 0.71546 13 4XY 0.14876 14 4XZ 0.00524 15 4YZ 0.04613 16 2 C 1S -0.20181 17 2S 1.09517 18 2PX 0.15666 19 2PY 0.02337 20 2PZ 0.01228 21 3S 2.08013 22 3PX -0.55752 23 3PY -0.36124 24 3PZ -0.08319 25 4XX -0.86512 26 4YY -1.01231 27 4ZZ -0.71546 28 4XY 0.14876 29 4XZ 0.00524 30 4YZ -0.04613 31 3 C 1S 0.16089 32 2S -0.92108 33 2PX 0.09238 34 2PY -0.11559 35 2PZ -0.00896 36 3S -1.89205 37 3PX 0.06217 38 3PY 0.49221 39 3PZ 0.07187 40 4XX 0.91519 41 4YY 0.65584 42 4ZZ 0.57211 43 4XY -0.01871 44 4XZ 0.06603 45 4YZ -0.00214 46 4 C 1S -0.24732 47 2S 1.28129 48 2PX -0.05883 49 2PY 0.01889 50 2PZ -0.04634 51 3S 2.45932 52 3PX 0.23203 53 3PY -0.19084 54 3PZ 0.16296 55 4XX -0.99266 56 4YY -1.08152 57 4ZZ -0.87873 58 4XY -0.08129 59 4XZ -0.01537 60 4YZ 0.03348 61 5 C 1S 0.24732 62 2S -1.28129 63 2PX 0.05883 64 2PY 0.01889 65 2PZ -0.04634 66 3S -2.45932 67 3PX -0.23203 68 3PY -0.19084 69 3PZ 0.16297 70 4XX 0.99266 71 4YY 1.08152 72 4ZZ 0.87873 73 4XY -0.08129 74 4XZ -0.01537 75 4YZ -0.03348 76 6 C 1S -0.16089 77 2S 0.92108 78 2PX -0.09238 79 2PY -0.11559 80 2PZ -0.00896 81 3S 1.89205 82 3PX -0.06217 83 3PY 0.49221 84 3PZ 0.07187 85 4XX -0.91520 86 4YY -0.65584 87 4ZZ -0.57211 88 4XY -0.01871 89 4XZ 0.06603 90 4YZ 0.00214 91 7 H 1S -0.06611 92 2S 0.04924 93 8 H 1S 0.06611 94 2S -0.04924 95 9 H 1S -0.03558 96 2S 0.08995 97 10 H 1S -0.00601 98 2S -0.30359 99 11 H 1S 0.03138 100 2S 0.22426 101 12 H 1S 0.03558 102 2S -0.08995 103 13 H 1S 0.00601 104 2S 0.30359 105 14 H 1S -0.03138 106 2S -0.22426 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX 0.00157 -0.00759 0.42456 4 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-0.00766 104 2S -0.00014 -0.00005 0.00002 -0.00741 -0.02222 105 14 H 1S 0.00020 -0.00046 -0.00741 0.00000 0.00047 106 2S 0.00213 -0.00766 -0.02222 0.00047 0.00576 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S -0.00001 -0.00064 0.21525 104 2S -0.00067 -0.00284 0.11367 0.15703 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00090 0.21337 106 2S 0.00000 0.00003 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53050 98 2S 0.32998 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 11 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 14 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.000777 -0.007369 -0.035830 2 C -0.047882 0.361585 -0.035830 0.003142 0.003809 0.005068 3 C 0.005827 -0.050021 0.361438 -0.029602 0.001472 0.000278 4 C -0.000093 0.006482 -0.051529 0.364904 -0.036899 0.003777 5 C 0.006482 -0.000093 0.003777 -0.032908 0.359874 -0.051529 6 C -0.050021 0.005827 0.000278 0.003799 -0.041263 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000009 -0.000178 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008026 0.600692 -0.004162 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004162 0.599606 -0.006978 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006978 0.606490 0.002543 12 H -0.008026 -0.000167 0.000013 -0.000140 0.002543 0.600692 13 H -0.000148 0.000009 -0.000140 -0.000081 -0.037742 -0.004162 14 H 0.000007 -0.000178 0.002543 -0.037742 0.006698 0.000035 13 14 1 C 0.003142 0.003809 2 C 0.000777 -0.007369 3 C 0.003799 -0.041263 4 C -0.032908 0.359874 5 C 0.364904 -0.036899 6 C -0.029602 0.001472 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002543 10 H -0.000081 -0.037742 11 H -0.037742 0.006698 12 H -0.004162 0.000035 13 H 0.599606 -0.006978 14 H -0.006978 0.606490 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.139525 11 H 0.149503 12 H 0.126011 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009697 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029413 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.031001 11 H -0.043327 12 H -0.002467 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609365969D+02 E-N=-9.769113143439D+02 KE= 2.310703012371D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264765 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482374 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561524 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671699 55 V 0.851674 2.756099 56 V 0.865269 2.638508 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506157 63 V 1.063317 2.192685 64 V 1.066504 2.232262 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443749 69 V 1.385946 2.442058 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933572 3.448198 81 V 1.943596 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703012371D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 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 --- -12.5871 -7.8202 -4.9401 -0.0007 -0.0001 0.0003 Low frequencies --- 189.1883 300.9962 480.9316 Diagonal vibrational polarizability: 0.9949457 1.1421442 3.9889882 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 -- 189.1883 300.9958 480.9316 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 10 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 11 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 12 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 13 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 14 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.3754 572.5835 674.7484 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 10 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 11 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 12 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 13 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 14 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.2537 781.6814 858.7738 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 2 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 0.08 0.02 0.04 3 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 8 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 10 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 11 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 12 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 13 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 14 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 10 11 12 A A A Frequencies -- 938.2284 971.2256 972.5731 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 2 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 9 1 0.23 0.15 0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 10 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 11 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 12 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 13 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.01 -0.08 0.05 14 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 0.02 0.08 0.01 13 14 15 A A A Frequencies -- 989.2772 1012.6116 1053.4393 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 6 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 10 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 11 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 12 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 13 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 14 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 16 17 18 A A A Frequencies -- 1078.0505 1182.5799 1201.1937 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 2 6 -0.01 0.06 0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 3 6 -0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 0.06 0.13 -0.01 -0.01 -0.02 0.02 0.01 0.01 -0.05 5 6 0.06 -0.13 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.05 6 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 7 1 -0.16 -0.34 0.04 0.22 0.39 0.03 0.04 0.07 -0.05 8 1 -0.16 0.34 -0.04 0.22 -0.39 -0.03 -0.04 0.07 -0.05 9 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 0.13 0.01 -0.07 10 1 0.18 0.38 -0.09 0.16 0.30 -0.04 0.20 0.23 0.05 11 1 0.21 -0.26 0.04 0.05 -0.01 -0.01 0.37 -0.47 0.00 12 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 -0.13 0.01 -0.07 13 1 0.18 -0.38 0.09 0.16 -0.30 0.04 -0.20 0.23 0.05 14 1 0.21 0.26 -0.04 0.05 0.01 0.01 -0.37 -0.47 0.00 19 20 21 A A A Frequencies -- 1213.4662 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9332 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 7 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 8 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 9 1 0.53 -0.04 0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 10 1 -0.05 -0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 11 1 -0.05 0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 12 1 -0.53 -0.04 0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 13 1 0.05 -0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 14 1 0.05 0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.4022 1418.5326 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 8 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 9 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 10 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 11 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 12 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 13 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 14 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4702 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.01 0.00 0.25 0.28 0.01 2 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 -0.04 0.03 -0.03 -0.05 0.03 -0.03 0.03 -0.03 0.02 5 6 0.04 0.03 -0.03 -0.05 -0.03 0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 0.04 -0.17 -0.04 8 1 0.01 -0.03 0.00 -0.02 0.02 0.01 0.04 0.17 0.04 9 1 -0.01 0.00 0.00 -0.06 0.01 -0.01 0.24 0.19 0.07 10 1 0.16 -0.10 0.47 0.15 -0.10 0.47 0.21 0.19 0.08 11 1 -0.42 -0.24 -0.09 0.43 0.21 0.09 0.10 -0.03 0.01 12 1 0.01 0.00 0.00 -0.06 -0.01 0.01 0.24 -0.19 -0.07 13 1 -0.16 -0.10 0.47 0.15 0.10 -0.47 0.21 -0.19 -0.08 14 1 0.42 -0.24 -0.09 0.43 -0.21 -0.09 0.10 0.03 -0.01 28 29 30 A A A Frequencies -- 1724.2952 2979.8650 2991.0223 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6234 5.6396 IR Inten -- 0.5248 14.8651 63.0668 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 0.01 0.00 0.05 0.02 -0.01 0.05 5 6 0.04 0.01 0.00 0.01 0.00 -0.05 -0.02 -0.01 0.05 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 -0.13 0.08 0.09 11 1 0.07 0.01 0.01 -0.10 -0.02 0.69 0.09 0.01 -0.68 12 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.12 -0.03 -0.11 -0.04 -0.03 -0.04 0.13 0.08 0.09 14 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 -0.09 0.01 -0.68 31 32 33 A A A Frequencies -- 3075.6360 3075.9604 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3607 41.9965 0.2023 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 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 5 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 9 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 10 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 -0.02 0.01 0.01 11 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 12 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 13 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 0.02 0.01 0.01 14 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2063 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3286 58.2536 23.5385 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 10 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 13 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03716 358.00151 674.92222 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328044D-43 -43.484068 -100.125766 Total V=0 0.994788D+13 12.997730 29.928380 Vib (Bot) 0.110805D-55 -55.955440 -128.842162 Vib (Bot) 1 0.105820D+01 0.024568 0.056571 Vib (Bot) 2 0.631471D+00 -0.199647 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526358 1.211985 Vib (V=0) 1 0.167038D+01 0.222815 0.513051 Vib (V=0) 2 0.130545D+01 0.115761 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007844 0.000016712 0.000000944 2 6 -0.000007884 -0.000016689 -0.000000963 3 6 0.000016734 -0.000000076 0.000000771 4 6 -0.000018443 0.000010612 0.000007407 5 6 -0.000018402 -0.000010614 -0.000007399 6 6 0.000016770 0.000000070 -0.000000790 7 1 0.000001295 -0.000001998 -0.000001804 8 1 0.000001287 0.000002000 0.000001818 9 1 0.000001342 0.000000255 0.000003139 10 1 0.000005582 0.000000643 0.000001006 11 1 0.000001335 0.000002029 0.000004332 12 1 0.000001341 -0.000000262 -0.000003123 13 1 0.000005545 -0.000000653 -0.000001008 14 1 0.000001342 -0.000002029 -0.000004331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018443 RMS 0.000007583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012506 RMS 0.000003252 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018646 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R10 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R13 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A13 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A14 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A19 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A20 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D2 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D3 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D4 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D5 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D6 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D7 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D8 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D9 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D10 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D11 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D12 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D13 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D14 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D15 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D16 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D17 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D18 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D19 -0.73683 0.00000 0.00000 0.00034 0.00034 -0.73648 D20 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D21 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D22 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D23 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D24 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D25 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D26 -2.82143 0.00000 0.00000 0.00040 0.00040 -2.82103 D27 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D28 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D29 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D30 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D31 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D32 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D33 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.677123D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8645 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4323 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9451 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5317 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5317 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9451 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4323 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.8645 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8887 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9341 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0857 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.2283 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.8343 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8574 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7148 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.2227 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.0636 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.8782 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8782 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5977 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.4605 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.0636 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.6559 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.5977 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0856 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8574 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.8343 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.2226 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.2282 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -30.7148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d)|C6H8|MW4015|19-Nov -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.2528252406,0.7225588395,0.118658 3875|C,1.2512337885,-0.7253194452,-0.1186623333|C,0.1039334095,-1.4235 93286,-0.0927711166|C,-1.2042403877,-0.7348054444,0.2252840926|C,-1.20 26183055,0.7374477189,-0.2253156808|C,0.1070643364,1.4233553955,0.0927 540696|H,2.2040709413,1.2190389549,0.297155798|H,2.2013868241,-1.22389 12267,-0.2971494433|H,0.1047817675,-2.5021486611,-0.234955103|H,-2.046 6662245,-1.2654911896,-0.2337585459|H,-1.368352604,0.7899391665,-1.315 1863973|H,0.1102843877,2.5019063919,0.2349374141|H,-2.043879338,1.2699 857572,0.2337178737|H,-1.370101836,-0.7869319715,1.3151529848||Version 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 16:28:49 2017.