Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7876. 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-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\Exercise 2\cyclohexadiene_optfreq _631G(d).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 -1.20111 -0.74921 0.185 C -1.20301 0.74642 -0.1848 H -2.00022 -1.26881 -0.37828 H -1.45996 -0.86735 1.26013 H -1.46281 0.86386 -1.25978 H -2.00301 1.26414 0.37895 C 1.27202 -0.7265 -0.08022 H 2.23681 -1.20563 -0.22696 C 0.12258 -1.41885 -0.04924 H 0.09048 -2.49963 -0.1597 C 1.2703 0.72938 0.08061 H 2.23401 1.21084 0.22673 C 0.11926 1.41922 0.04849 H 0.08454 2.49983 0.15987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5407 estimate D2E/DX2 ! ! R2 R(1,3) 1.1072 estimate D2E/DX2 ! ! R3 R(1,4) 1.1121 estimate D2E/DX2 ! ! R4 R(1,9) 1.5018 estimate D2E/DX2 ! ! R5 R(2,5) 1.1121 estimate D2E/DX2 ! ! R6 R(2,6) 1.1072 estimate D2E/DX2 ! ! R7 R(2,13) 1.5018 estimate D2E/DX2 ! ! R8 R(7,8) 1.0872 estimate D2E/DX2 ! ! R9 R(7,9) 1.3422 estimate D2E/DX2 ! ! R10 R(7,11) 1.4647 estimate D2E/DX2 ! ! R11 R(9,10) 1.0869 estimate D2E/DX2 ! ! R12 R(11,12) 1.0872 estimate D2E/DX2 ! ! R13 R(11,13) 1.3423 estimate D2E/DX2 ! ! R14 R(13,14) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4255 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.5642 estimate D2E/DX2 ! ! A3 A(2,1,9) 113.3596 estimate D2E/DX2 ! ! A4 A(3,1,4) 105.9017 estimate D2E/DX2 ! ! A5 A(3,1,9) 110.3375 estimate D2E/DX2 ! ! A6 A(4,1,9) 107.9721 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.5609 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4274 estimate D2E/DX2 ! ! A9 A(1,2,13) 113.3613 estimate D2E/DX2 ! ! A10 A(5,2,6) 105.9016 estimate D2E/DX2 ! ! A11 A(5,2,13) 107.9693 estimate D2E/DX2 ! ! A12 A(6,2,13) 110.3398 estimate D2E/DX2 ! ! A13 A(8,7,9) 122.396 estimate D2E/DX2 ! ! A14 A(8,7,11) 116.9956 estimate D2E/DX2 ! ! A15 A(9,7,11) 120.608 estimate D2E/DX2 ! ! A16 A(1,9,7) 121.8984 estimate D2E/DX2 ! ! A17 A(1,9,10) 115.671 estimate D2E/DX2 ! ! A18 A(7,9,10) 122.4032 estimate D2E/DX2 ! ! A19 A(7,11,12) 116.9942 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.6102 estimate D2E/DX2 ! ! A21 A(12,11,13) 122.3955 estimate D2E/DX2 ! ! A22 A(2,13,11) 121.9018 estimate D2E/DX2 ! ! A23 A(2,13,14) 115.6707 estimate D2E/DX2 ! ! A24 A(11,13,14) 122.4043 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -35.6461 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 80.0526 estimate D2E/DX2 ! ! D3 D(3,1,2,13) -156.3175 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -151.3458 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -35.6471 estimate D2E/DX2 ! ! D6 D(4,1,2,13) 87.9828 estimate D2E/DX2 ! ! D7 D(9,1,2,5) 87.9781 estimate D2E/DX2 ! ! D8 D(9,1,2,6) -156.3232 estimate D2E/DX2 ! ! D9 D(9,1,2,13) -32.6933 estimate D2E/DX2 ! ! D10 D(2,1,9,7) 23.5013 estimate D2E/DX2 ! ! D11 D(2,1,9,10) -158.3625 estimate D2E/DX2 ! ! D12 D(3,1,9,7) 146.6249 estimate D2E/DX2 ! ! D13 D(3,1,9,10) -35.2389 estimate D2E/DX2 ! ! D14 D(4,1,9,7) -98.0708 estimate D2E/DX2 ! ! D15 D(4,1,9,10) 80.0654 estimate D2E/DX2 ! ! D16 D(1,2,13,11) 23.4024 estimate D2E/DX2 ! ! D17 D(1,2,13,14) -158.3091 estimate D2E/DX2 ! ! D18 D(5,2,13,11) -98.1647 estimate D2E/DX2 ! ! D19 D(5,2,13,14) 80.1238 estimate D2E/DX2 ! ! D20 D(6,2,13,11) 146.5314 estimate D2E/DX2 ! ! D21 D(6,2,13,14) -35.1801 estimate D2E/DX2 ! ! D22 D(8,7,9,1) 178.5995 estimate D2E/DX2 ! ! D23 D(8,7,9,10) 0.5891 estimate D2E/DX2 ! ! D24 D(11,7,9,1) -1.6307 estimate D2E/DX2 ! ! D25 D(11,7,9,10) -179.641 estimate D2E/DX2 ! ! D26 D(8,7,11,12) -10.995 estimate D2E/DX2 ! ! D27 D(8,7,11,13) 169.1283 estimate D2E/DX2 ! ! D28 D(9,7,11,12) 169.2231 estimate D2E/DX2 ! ! D29 D(9,7,11,13) -10.6537 estimate D2E/DX2 ! ! D30 D(7,11,13,2) -1.5278 estimate D2E/DX2 ! ! D31 D(7,11,13,14) -179.7006 estimate D2E/DX2 ! ! D32 D(12,11,13,2) 178.6022 estimate D2E/DX2 ! ! D33 D(12,11,13,14) 0.4294 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 -1.201112 -0.749214 0.184995 2 6 0 -1.203010 0.746415 -0.184802 3 1 0 -2.000218 -1.268812 -0.378281 4 1 0 -1.459957 -0.867345 1.260129 5 1 0 -1.462809 0.863864 -1.259777 6 1 0 -2.003006 1.264137 0.378945 7 6 0 1.272023 -0.726499 -0.080218 8 1 0 2.236806 -1.205631 -0.226958 9 6 0 0.122575 -1.418847 -0.049235 10 1 0 0.090476 -2.499626 -0.159701 11 6 0 1.270296 0.729380 0.080614 12 1 0 2.234014 1.210844 0.226729 13 6 0 0.119255 1.419222 0.048487 14 1 0 0.084535 2.499829 0.159868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540669 0.000000 3 H 1.107173 2.175802 0.000000 4 H 1.112146 2.181300 1.771283 0.000000 5 H 2.181255 1.112143 2.369420 3.057289 0.000000 6 H 2.175829 1.107177 2.643715 2.369515 1.771282 7 C 2.487418 2.882048 3.330241 3.046323 3.376377 8 H 3.492464 3.955325 4.240196 3.998990 4.363104 9 C 1.501805 2.542423 2.153377 2.126734 3.031439 10 H 2.202489 3.494355 2.435915 2.661597 3.864703 11 C 2.881838 2.487565 3.860002 3.375658 3.047064 12 H 3.955207 3.492590 4.944032 4.362592 3.999574 13 C 2.542463 1.501825 3.449612 3.031563 2.126712 14 H 3.494252 2.202505 4.340329 3.864439 2.661963 6 7 8 9 10 6 H 0.000000 7 C 3.859958 0.000000 8 H 4.943974 1.087155 0.000000 9 C 3.449614 1.342213 2.132374 0.000000 10 H 4.340359 2.132217 2.507126 1.086884 0.000000 11 C 3.330086 1.464737 2.184722 2.439058 3.446187 12 H 4.240088 2.184706 2.458697 3.383727 4.302519 13 C 2.153426 2.439172 3.383747 2.839753 3.924480 14 H 2.435725 3.446297 4.302597 3.924435 5.009662 11 12 13 14 11 C 0.000000 12 H 1.087157 0.000000 13 C 1.342315 2.132463 0.000000 14 H 2.132323 2.507232 1.086887 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 -1.201111 -0.749215 0.184995 2 6 0 -1.203011 0.746414 -0.184802 3 1 0 -2.000217 -1.268814 -0.378281 4 1 0 -1.459956 -0.867346 1.260129 5 1 0 -1.462810 0.863863 -1.259777 6 1 0 -2.003007 1.264135 0.378945 7 6 0 1.272024 -0.726498 -0.080218 8 1 0 2.236807 -1.205629 -0.226958 9 6 0 0.122576 -1.418847 -0.049235 10 1 0 0.090478 -2.499626 -0.159701 11 6 0 1.270295 0.729381 0.080614 12 1 0 2.234013 1.210846 0.226729 13 6 0 0.119254 1.419222 0.048487 14 1 0 0.084532 2.499829 0.159868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0830335 5.0091557 2.6464869 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.269771478266 -1.415811582003 0.349589885953 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 -2.269771478266 -1.415811582003 0.349589885953 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 -2.269771478266 -1.415811582003 0.349589885953 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.269771478266 -1.415811582003 0.349589885953 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.273360944291 1.410517620887 -0.349225168810 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 -2.273360944291 1.410517620887 -0.349225168810 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 -2.273360944291 1.410517620887 -0.349225168810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.273360944291 1.410517620887 -0.349225168810 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -3.779862008532 -2.397710978963 -0.714847491274 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -3.779862008532 -2.397710978963 -0.714847491274 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -2.758917420676 -1.639047298482 2.381298702107 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -2.758917420676 -1.639047298482 2.381298702107 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -2.764310121084 1.632463585029 -2.380633518508 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -2.764310121084 1.632463585029 -2.380633518508 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -3.785135249104 2.388868934446 0.716102269426 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -3.785135249104 2.388868934446 0.716102269426 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 2.403776319380 -1.372881879394 -0.151590050928 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 C7 Shell 18 SP 3 bf 40 - 43 2.403776319380 -1.372881879394 -0.151590050928 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 C7 Shell 19 SP 1 bf 44 - 47 2.403776319380 -1.372881879394 -0.151590050928 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 2.403776319380 -1.372881879394 -0.151590050928 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 4.226952853089 -2.278308356749 -0.428888463667 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 4.226952853089 -2.278308356749 -0.428888463667 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 0.231635675728 -2.681232113687 -0.093040666153 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 C9 Shell 24 SP 3 bf 57 - 60 0.231635675728 -2.681232113687 -0.093040666153 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 C9 Shell 25 SP 1 bf 61 - 64 0.231635675728 -2.681232113687 -0.093040666153 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 0.231635675728 -2.681232113687 -0.093040666153 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.170979355244 -4.723608493220 -0.301791153148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 0.170979355244 -4.723608493220 -0.301791153148 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 2.400510070032 1.378330710030 0.152338382476 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 C11 Shell 30 SP 3 bf 74 - 77 2.400510070032 1.378330710030 0.152338382476 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 C11 Shell 31 SP 1 bf 78 - 81 2.400510070032 1.378330710030 0.152338382476 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 2.400510070032 1.378330710030 0.152338382476 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 4.221672269005 2.288167595051 0.428455716383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 4.221672269005 2.288167595051 0.428455716383 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 0.225356536604 2.681941036403 0.091627151005 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 C13 Shell 36 SP 3 bf 91 - 94 0.225356536604 2.681941036403 0.091627151005 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 C13 Shell 37 SP 1 bf 95 - 98 0.225356536604 2.681941036403 0.091627151005 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 0.225356536604 2.681941036403 0.091627151005 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.159743246934 4.723992259475 0.302106737412 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 0.159743246934 4.723992259475 0.302106737412 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 218.3759705966 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=17066918. 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) = -233.417426664 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 -- -10.18631 -10.18611 -10.18067 -10.18065 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73571 -0.73538 -0.61222 Alpha occ. eigenvalues -- -0.58445 -0.50004 -0.47834 -0.44084 -0.41871 Alpha occ. eigenvalues -- -0.40870 -0.38389 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30069 -0.20326 Alpha virt. eigenvalues -- -0.01721 0.08837 0.09755 0.13413 0.13706 Alpha virt. eigenvalues -- 0.14995 0.16856 0.17485 0.19442 0.21599 Alpha virt. eigenvalues -- 0.23695 0.26266 0.26645 0.34702 0.42516 Alpha virt. eigenvalues -- 0.48709 0.50156 0.52889 0.54723 0.58424 Alpha virt. eigenvalues -- 0.58819 0.60849 0.61082 0.63702 0.64826 Alpha virt. eigenvalues -- 0.65608 0.66083 0.71694 0.73292 0.76723 Alpha virt. eigenvalues -- 0.83296 0.85243 0.85690 0.86744 0.87676 Alpha virt. eigenvalues -- 0.90705 0.91017 0.93847 0.94480 0.96799 Alpha virt. eigenvalues -- 1.04715 1.06105 1.07627 1.16814 1.23558 Alpha virt. eigenvalues -- 1.34786 1.36561 1.41163 1.49483 1.51541 Alpha virt. eigenvalues -- 1.58340 1.62045 1.72416 1.75245 1.85150 Alpha virt. eigenvalues -- 1.87228 1.87540 1.93260 1.96216 2.00913 Alpha virt. eigenvalues -- 2.04284 2.06393 2.16619 2.19662 2.21811 Alpha virt. eigenvalues -- 2.23965 2.33837 2.36177 2.39481 2.51289 Alpha virt. eigenvalues -- 2.54000 2.56760 2.61859 2.67865 2.69148 Alpha virt. eigenvalues -- 2.74933 2.96028 3.20041 4.09495 4.16571 Alpha virt. eigenvalues -- 4.17129 4.36372 4.39079 4.62022 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18631 -10.18611 -10.18067 -10.18065 -10.17819 1 1 C 1S 0.69214 0.71175 -0.00125 -0.02291 0.00211 2 2S 0.03476 0.03627 -0.00016 -0.00135 0.00005 3 2PX 0.00006 0.00004 -0.00008 -0.00022 -0.00004 4 2PY -0.00004 0.00005 -0.00010 0.00007 0.00001 5 2PZ 0.00004 -0.00003 -0.00008 0.00009 -0.00002 6 3S -0.01053 -0.01925 -0.00034 0.00449 -0.00055 7 3PX -0.00091 -0.00151 0.00016 0.00217 -0.00024 8 3PY 0.00121 -0.00222 0.00003 -0.00018 0.00001 9 3PZ -0.00017 0.00088 0.00058 -0.00046 0.00012 10 4XX -0.00634 -0.00630 -0.00002 -0.00011 0.00004 11 4YY -0.00654 -0.00613 -0.00001 -0.00004 0.00001 12 4ZZ -0.00626 -0.00622 -0.00003 0.00013 -0.00005 13 4XY 0.00003 -0.00001 0.00003 0.00019 -0.00004 14 4XZ 0.00002 0.00006 0.00002 0.00004 -0.00002 15 4YZ 0.00009 -0.00002 -0.00002 -0.00005 0.00002 16 2 C 1S 0.71157 -0.69233 -0.02284 0.00267 0.00217 17 2S 0.03575 -0.03529 -0.00137 0.00007 0.00007 18 2PX 0.00007 -0.00004 -0.00023 -0.00004 -0.00004 19 2PY 0.00004 0.00005 -0.00005 0.00011 -0.00001 20 2PZ -0.00003 -0.00003 -0.00007 0.00009 0.00002 21 3S -0.01106 0.01895 0.00438 -0.00109 -0.00069 22 3PX -0.00095 0.00149 0.00217 -0.00021 -0.00029 23 3PY -0.00115 -0.00225 0.00017 -0.00007 0.00002 24 3PZ 0.00015 0.00088 0.00035 -0.00065 -0.00014 25 4XX -0.00651 0.00612 -0.00011 0.00000 0.00004 26 4YY -0.00671 0.00595 -0.00004 0.00000 0.00002 27 4ZZ -0.00643 0.00605 0.00012 -0.00006 -0.00004 28 4XY -0.00003 -0.00001 -0.00019 0.00000 0.00004 29 4XZ -0.00002 0.00006 -0.00005 -0.00001 0.00002 30 4YZ 0.00009 0.00002 -0.00005 -0.00002 0.00002 31 3 H 1S -0.00006 0.00018 0.00006 -0.00009 0.00002 32 2S 0.00174 0.00209 0.00037 0.00017 0.00007 33 4 H 1S -0.00007 0.00025 -0.00008 -0.00021 0.00001 34 2S 0.00202 0.00194 -0.00021 0.00050 -0.00008 35 5 H 1S -0.00007 -0.00025 -0.00022 -0.00004 0.00001 36 2S 0.00207 -0.00188 0.00046 -0.00029 -0.00008 37 6 H 1S -0.00006 -0.00018 -0.00008 0.00007 0.00002 38 2S 0.00180 -0.00204 0.00023 0.00034 0.00007 39 7 C 1S 0.00048 0.00101 0.02263 0.15565 0.67777 40 2S -0.00012 0.00018 0.00099 0.00713 0.03368 41 2PX 0.00011 0.00000 0.00003 0.00034 -0.00009 42 2PY -0.00001 0.00004 -0.00009 0.00017 -0.00008 43 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 44 3S 0.00041 -0.00279 -0.00051 0.00414 -0.00784 45 3PX -0.00015 0.00130 0.00032 -0.00283 0.00121 46 3PY -0.00033 -0.00148 -0.00007 -0.00031 0.00076 47 3PZ 0.00000 -0.00014 0.00003 0.00025 -0.00009 48 4XX 0.00000 0.00005 -0.00023 -0.00171 -0.00637 49 4YY 0.00002 0.00002 -0.00026 -0.00175 -0.00667 50 4ZZ -0.00010 0.00005 -0.00026 -0.00167 -0.00663 51 4XY 0.00004 0.00001 -0.00005 -0.00005 0.00006 52 4XZ -0.00001 -0.00002 0.00001 -0.00001 -0.00004 53 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 54 8 H 1S -0.00003 -0.00007 -0.00004 -0.00005 -0.00031 55 2S 0.00011 -0.00039 0.00007 0.00074 0.00114 56 9 C 1S 0.01542 0.01680 0.08226 0.97646 -0.11589 57 2S 0.00049 0.00064 0.00402 0.04863 -0.00623 58 2PX 0.00014 0.00007 0.00001 -0.00016 -0.00021 59 2PY -0.00014 -0.00001 -0.00001 0.00015 -0.00021 60 2PZ 0.00000 -0.00003 -0.00001 0.00004 -0.00002 61 3S 0.00306 0.00519 -0.00049 -0.01527 0.00507 62 3PX -0.00190 -0.00170 0.00004 0.00012 0.00115 63 3PY 0.00120 0.00217 0.00011 -0.00259 0.00148 64 3PZ 0.00024 0.00038 -0.00009 -0.00035 0.00010 65 4XX -0.00043 -0.00042 -0.00072 -0.00904 0.00089 66 4YY -0.00023 -0.00027 -0.00078 -0.00914 0.00096 67 4ZZ -0.00033 -0.00026 -0.00083 -0.00938 0.00099 68 4XY 0.00008 0.00011 0.00003 0.00015 -0.00002 69 4XZ 0.00002 0.00006 0.00002 -0.00003 0.00001 70 4YZ -0.00004 0.00004 0.00000 0.00002 0.00000 71 10 H 1S -0.00007 -0.00004 -0.00004 -0.00041 0.00003 72 2S 0.00034 0.00029 0.00018 0.00143 0.00009 73 11 C 1S 0.00050 -0.00100 0.15667 -0.00400 0.70595 74 2S -0.00012 -0.00018 0.00717 -0.00023 0.03510 75 2PX 0.00011 0.00000 0.00034 -0.00002 -0.00010 76 2PY 0.00001 0.00004 -0.00015 0.00012 0.00007 77 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00000 78 3S 0.00034 0.00280 0.00400 -0.00121 -0.00856 79 3PX -0.00012 -0.00131 -0.00274 0.00079 0.00138 80 3PY 0.00036 -0.00147 0.00030 0.00001 -0.00063 81 3PZ 0.00001 -0.00014 -0.00025 0.00001 0.00011 82 4XX 0.00000 -0.00005 -0.00172 0.00006 -0.00663 83 4YY 0.00002 -0.00002 -0.00176 0.00004 -0.00692 84 4ZZ -0.00010 -0.00005 -0.00169 0.00002 -0.00690 85 4XY -0.00004 0.00001 0.00005 0.00004 -0.00007 86 4XZ 0.00001 -0.00002 0.00001 -0.00001 0.00004 87 4YZ 0.00001 -0.00001 -0.00001 0.00000 -0.00002 88 12 H 1S -0.00003 0.00007 -0.00006 -0.00003 -0.00032 89 2S 0.00010 0.00040 0.00074 -0.00006 0.00116 90 13 C 1S 0.01592 -0.01641 0.97630 -0.08524 -0.11961 91 2S 0.00051 -0.00063 0.04861 -0.00432 -0.00643 92 2PX 0.00015 -0.00007 -0.00016 0.00004 -0.00021 93 2PY 0.00014 0.00000 -0.00015 0.00003 0.00021 94 2PZ 0.00000 -0.00003 -0.00004 0.00002 0.00002 95 3S 0.00320 -0.00511 -0.01514 0.00212 0.00542 96 3PX -0.00194 0.00164 0.00012 0.00002 0.00120 97 3PY -0.00126 0.00215 0.00254 -0.00054 -0.00161 98 3PZ -0.00025 0.00037 0.00035 0.00003 -0.00010 99 4XX -0.00045 0.00041 -0.00904 0.00083 0.00091 100 4YY -0.00023 0.00027 -0.00914 0.00079 0.00099 101 4ZZ -0.00033 0.00025 -0.00939 0.00078 0.00102 102 4XY -0.00008 0.00011 -0.00015 0.00000 0.00002 103 4XZ -0.00003 0.00005 0.00003 -0.00002 -0.00001 104 4YZ -0.00004 -0.00004 0.00002 -0.00001 0.00000 105 14 H 1S -0.00008 0.00004 -0.00041 0.00003 0.00004 106 2S 0.00035 -0.00029 0.00144 -0.00006 0.00010 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73571 -0.73538 -0.61222 1 1 C 1S 0.00163 -0.08891 -0.10893 0.06732 -0.09969 2 2S 0.00028 0.16584 0.21091 -0.12981 0.20105 3 2PX -0.00005 0.03810 -0.02407 -0.04446 -0.01742 4 2PY 0.00000 0.01955 0.04114 0.06496 -0.09943 5 2PZ -0.00002 -0.01080 -0.00826 0.00062 0.02961 6 3S -0.00344 0.13043 0.18148 -0.11331 0.19908 7 3PX -0.00112 0.00741 -0.01068 -0.00670 -0.01091 8 3PY -0.00059 0.00400 0.00559 0.01473 -0.03773 9 3PZ 0.00049 0.00117 -0.00159 -0.00200 0.01322 10 4XX 0.00009 0.00180 -0.00546 -0.00599 -0.00043 11 4YY 0.00006 0.00131 0.00367 0.00668 -0.01029 12 4ZZ 0.00004 -0.00319 0.00004 0.00075 0.00399 13 4XY -0.00001 -0.00046 0.00183 0.00403 0.00254 14 4XZ 0.00002 -0.00095 0.00129 0.00097 0.00146 15 4YZ 0.00004 -0.00087 -0.00155 -0.00240 0.00408 16 2 C 1S -0.00154 -0.08890 -0.11176 -0.06253 0.09968 17 2S -0.00028 0.16582 0.21636 0.12054 -0.20103 18 2PX 0.00004 0.03814 -0.02201 0.04531 0.01765 19 2PY 0.00000 -0.01947 -0.03833 0.06679 -0.09941 20 2PZ -0.00002 0.01079 0.00827 0.00024 0.02962 21 3S 0.00341 0.13041 0.18625 0.10533 -0.19905 22 3PX 0.00111 0.00742 -0.01036 0.00712 0.01100 23 3PY -0.00058 -0.00398 -0.00498 0.01497 -0.03772 24 3PZ 0.00049 -0.00118 0.00150 -0.00207 0.01322 25 4XX -0.00009 0.00180 -0.00519 0.00620 0.00042 26 4YY -0.00005 0.00132 0.00337 -0.00682 0.01030 27 4ZZ -0.00004 -0.00319 0.00001 -0.00075 -0.00399 28 4XY -0.00001 0.00046 -0.00168 0.00414 0.00251 29 4XZ 0.00002 0.00095 -0.00124 0.00102 0.00147 30 4YZ -0.00004 -0.00087 -0.00144 0.00246 -0.00408 31 3 H 1S 0.00008 0.03979 0.06967 -0.04209 0.09373 32 2S 0.00012 0.00521 0.01499 -0.00907 0.03608 33 4 H 1S 0.00010 0.04225 0.06565 -0.04032 0.09243 34 2S -0.00014 0.00200 0.01508 -0.00624 0.03348 35 5 H 1S -0.00010 0.04225 0.06735 0.03743 -0.09242 36 2S 0.00013 0.00200 0.01534 0.00558 -0.03348 37 6 H 1S -0.00008 0.03979 0.07143 0.03903 -0.09372 38 2S -0.00011 0.00521 0.01537 0.00841 -0.03608 39 7 C 1S 0.70820 -0.09460 0.10818 0.06878 0.08166 40 2S 0.03577 0.18051 -0.21141 -0.13666 -0.16624 41 2PX -0.00019 -0.05325 -0.00005 0.06313 0.01266 42 2PY 0.00029 0.02122 -0.03866 0.08348 0.10014 43 2PZ 0.00003 0.00603 -0.00467 0.00087 0.01333 44 3S -0.01792 0.11777 -0.15300 -0.08927 -0.12211 45 3PX 0.00410 -0.00427 -0.01039 -0.00996 -0.02887 46 3PY -0.00308 0.00419 -0.00730 0.01928 0.02986 47 3PZ -0.00057 0.00031 -0.00001 0.00162 0.00665 48 4XX -0.00635 0.00285 0.00093 -0.00651 -0.00382 49 4YY -0.00621 0.00287 -0.00501 0.00726 0.00766 50 4ZZ -0.00664 -0.01027 0.01068 0.00616 0.00661 51 4XY 0.00016 0.00053 0.00080 -0.00515 0.00011 52 4XZ 0.00000 -0.00116 0.00119 0.00105 0.00079 53 4YZ 0.00006 0.00143 -0.00213 0.00027 0.00006 54 8 H 1S -0.00031 0.03719 -0.06462 -0.03795 -0.07809 55 2S 0.00040 0.00395 -0.01387 -0.00148 -0.02240 56 9 C 1S -0.10711 -0.09346 0.01648 0.12669 0.01630 57 2S -0.00582 0.17799 -0.03205 -0.24686 -0.03186 58 2PX -0.00015 0.00897 -0.11161 -0.01306 -0.17693 59 2PY -0.00016 0.05395 -0.01282 -0.01904 -0.01011 60 2PZ 0.00000 0.00485 0.00827 -0.00472 0.02484 61 3S 0.00867 0.11455 -0.02815 -0.19572 -0.04515 62 3PX 0.00108 -0.00190 -0.01984 0.00203 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4YY 0.00593 0.00287 -0.00533 -0.00705 -0.00765 84 4ZZ 0.00637 -0.01026 0.01040 -0.00662 -0.00662 85 4XY 0.00016 -0.00053 -0.00100 -0.00507 0.00015 86 4XZ 0.00000 0.00116 -0.00114 0.00111 0.00079 87 4YZ -0.00006 0.00143 -0.00214 -0.00019 -0.00007 88 12 H 1S 0.00030 0.03718 -0.06291 0.04074 0.07811 89 2S -0.00035 0.00395 -0.01380 0.00209 0.02241 90 13 C 1S 0.10204 -0.09344 0.01094 -0.12731 -0.01628 91 2S 0.00555 0.17794 -0.02127 0.24805 0.03181 92 2PX 0.00014 0.00907 -0.11095 0.01793 0.17694 93 2PY -0.00015 -0.05392 0.01171 -0.01955 -0.00972 94 2PZ 0.00001 -0.00475 -0.00848 -0.00422 0.02487 95 3S -0.00846 0.11450 -0.01959 0.19679 0.04510 96 3PX -0.00104 -0.00190 -0.01991 -0.00117 0.04359 97 3PY 0.00324 -0.00371 0.00463 0.00214 -0.00768 98 3PZ 0.00016 -0.00037 -0.00142 -0.00035 0.00631 99 4XX -0.00065 0.00322 0.00222 0.00276 -0.00227 100 4YY -0.00075 0.00206 -0.00008 0.00072 0.00001 101 4ZZ -0.00086 -0.00995 0.00140 -0.01213 -0.00186 102 4XY -0.00005 -0.00092 0.00960 -0.00174 -0.00825 103 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0.10162 0.02855 -0.13899 70 4YZ -0.10826 -0.00833 0.01579 -0.08036 -0.01800 71 10 H 1S 0.15224 0.15970 -0.21718 -0.04081 0.22393 72 2S -0.31200 0.03379 0.09626 -0.00749 0.03981 73 11 C 1S 0.05513 0.02902 0.02166 0.00170 -0.06893 74 2S 0.25831 -0.14835 -0.12186 0.12391 0.12088 75 2PX 0.12527 0.40747 0.19997 -0.30954 -0.09482 76 2PY -0.12558 -0.32620 0.02947 0.35759 -0.04440 77 2PZ 0.01407 0.00162 0.02698 0.01009 -0.01974 78 3S -2.80753 -1.16714 -0.94574 0.19920 2.16143 79 3PX 1.68128 0.57747 0.38079 -0.92396 -0.91520 80 3PY 0.31058 -0.23115 -0.46160 1.51540 -0.72132 81 3PZ 0.16383 0.06142 0.01674 0.13897 -0.13626 82 4XX -0.48149 -0.20527 -0.52533 0.62972 -0.36250 83 4YY 0.13563 -0.13627 0.29280 -0.51042 0.49291 84 4ZZ 0.39308 0.27499 0.15088 -0.06868 -0.33080 85 4XY 0.17056 0.45825 0.09695 -0.50680 -0.63233 86 4XZ -0.11331 -0.08323 -0.08987 -0.01900 -0.07727 87 4YZ 0.01855 0.14800 -0.00400 -0.07911 0.07661 88 12 H 1S 0.09941 -0.06217 0.18070 0.00720 0.29050 89 2S -0.38761 -0.07345 -0.10612 0.01235 0.09928 90 13 C 1S -0.05999 -0.05404 0.01271 0.00389 0.04816 91 2S -0.07902 0.15253 0.01963 -0.19177 -0.07411 92 2PX 0.16061 0.29299 0.30357 -0.41244 -0.17724 93 2PY -0.20673 -0.20622 -0.06004 0.18886 0.08309 94 2PZ -0.00629 -0.00978 0.01997 -0.01467 -0.00189 95 3S 3.00550 1.34584 0.15875 -0.73291 -1.78418 96 3PX 0.05845 0.58188 1.00602 -1.43707 0.16875 97 3PY -1.22283 -0.56453 -0.00094 0.05470 0.85186 98 3PZ -0.16858 -0.05208 0.07972 -0.22519 0.09910 99 4XX 0.21767 0.68324 -0.29495 -0.13981 -0.62288 100 4YY 0.23269 -0.35078 0.40619 -0.04433 0.50538 101 4ZZ -0.39598 -0.41568 0.00554 0.09936 0.22895 102 4XY -0.03924 -0.41952 -0.68291 0.68636 -0.05585 103 4XZ -0.00435 -0.05446 -0.10084 0.02755 -0.13928 104 4YZ 0.10735 -0.00948 0.01526 0.08064 0.01791 105 14 H 1S -0.15150 0.16050 -0.21712 0.04091 -0.22390 106 2S 0.31250 0.03235 0.09596 0.00761 -0.04002 101 102 103 104 105 V V V V V Eigenvalues -- 4.09495 4.16571 4.17129 4.36372 4.39079 1 1 C 1S -0.10911 0.10123 -0.26824 0.21151 0.25124 2 2S 0.65458 -0.47661 1.46673 -1.14714 -1.35109 3 2PX 0.04866 -0.05346 -0.01444 0.09652 0.02182 4 2PY 0.00706 0.06337 0.02067 -0.03404 0.06113 5 2PZ -0.00101 0.02261 -0.00849 -0.00729 -0.01442 6 3S 0.37472 -0.48942 1.04535 -1.31752 -1.70195 7 3PX -0.07379 0.07365 -0.01497 -0.23979 -0.00968 8 3PY -0.07803 -0.08879 -0.09956 0.06702 -0.11133 9 3PZ -0.06370 -0.06768 0.03015 -0.05083 0.00421 10 4XX -0.37951 0.23990 -0.99062 0.92964 0.90929 11 4YY -0.36639 0.38391 -0.88968 0.76361 1.07886 12 4ZZ -0.42352 0.38847 -1.04358 0.78105 0.93513 13 4XY -0.04468 0.08119 -0.02267 -0.11011 -0.00129 14 4XZ -0.01358 0.02411 -0.01701 -0.03980 0.00485 15 4YZ -0.00639 -0.02846 -0.02392 0.06212 -0.05262 16 2 C 1S -0.10922 -0.10220 -0.26784 0.21071 -0.25194 17 2S 0.65506 0.48184 1.46543 -1.14247 1.35470 18 2PX 0.04873 0.05323 -0.01465 0.09640 -0.02225 19 2PY -0.00686 0.06344 -0.02099 0.03444 0.06103 20 2PZ 0.00102 0.02267 0.00836 0.00713 -0.01443 21 3S 0.37536 0.49346 1.04159 -1.31265 1.70682 22 3PX -0.07371 -0.07328 -0.01573 -0.23976 0.01105 23 3PY 0.07787 -0.08877 0.10042 -0.06746 -0.11121 24 3PZ 0.06349 -0.06841 -0.03002 0.05097 0.00394 25 4XX -0.37987 -0.24379 -0.99001 0.92622 -0.91226 26 4YY -0.36668 -0.38680 -0.88823 0.76049 -1.08137 27 4ZZ -0.42394 -0.39226 -1.04219 0.77794 -0.93771 28 4XY 0.04474 0.08168 0.02204 0.11064 -0.00116 29 4XZ 0.01355 0.02397 0.01689 0.03949 0.00458 30 4YZ -0.00637 0.02836 -0.02400 0.06228 0.05235 31 3 H 1S 0.02629 -0.02676 0.07576 -0.03965 -0.02449 32 2S -0.16209 0.09907 -0.26473 0.15577 0.27006 33 4 H 1S 0.06055 -0.02607 0.09162 -0.00659 -0.01734 34 2S -0.11476 0.19184 -0.31386 0.20101 0.29471 35 5 H 1S 0.06052 0.02628 0.09164 -0.00646 0.01732 36 2S -0.11497 -0.19318 -0.31318 0.20007 -0.29541 37 6 H 1S 0.02634 0.02711 0.07571 -0.03953 0.02463 38 2S -0.16210 -0.09980 -0.26451 0.15473 -0.27052 39 7 C 1S -0.26882 0.14389 0.19109 0.08608 -0.24397 40 2S 1.78567 -0.95367 -1.03394 -0.44040 1.42813 41 2PX -0.01779 0.10113 -0.15731 -0.15322 0.11911 42 2PY 0.03948 0.14686 -0.07002 -0.10626 -0.06508 43 2PZ 0.00567 0.00250 0.00418 0.00522 -0.02445 44 3S 0.60003 -0.35888 -0.90099 -0.74103 1.74982 45 3PX 0.03724 -0.03750 0.24538 0.23449 -0.35070 46 3PY -0.01700 -0.14280 0.04594 0.03127 0.16170 47 3PZ -0.00832 0.00079 -0.03316 -0.02551 0.04582 48 4XX -1.07702 0.45308 0.81896 0.44947 -1.00481 49 4YY -0.95410 0.63354 0.64860 0.35668 -1.16015 50 4ZZ -1.03943 0.57068 0.73262 0.29895 -0.90459 51 4XY 0.00644 -0.05390 0.07844 0.12355 -0.10721 52 4XZ 0.00897 -0.00144 -0.00372 -0.01376 -0.00875 53 4YZ 0.01474 0.01797 -0.01867 -0.00931 -0.02276 54 8 H 1S 0.12415 -0.05432 -0.07364 -0.03058 0.07100 55 2S -0.23417 0.08928 0.08408 0.04299 -0.13575 56 9 C 1S -0.16071 0.29535 -0.13910 -0.26715 0.05353 57 2S 1.13791 -1.82531 0.78526 1.55291 -0.20682 58 2PX 0.08433 -0.01683 -0.17209 -0.03244 0.17192 59 2PY 0.06939 0.04799 -0.06456 -0.14176 0.07239 60 2PZ 0.00124 0.00959 0.00272 -0.01232 -0.01307 61 3S 0.21824 -0.92481 0.64727 1.75701 -0.50041 62 3PX 0.00106 -0.00653 0.23897 -0.07751 -0.29141 63 3PY -0.06453 -0.08779 0.13422 0.38660 -0.17466 64 3PZ 0.01171 -0.00402 0.01990 0.05704 0.02426 65 4XX -0.55981 1.14257 -0.55087 -1.27905 0.26259 66 4YY -0.63339 1.13996 -0.56783 -1.03597 0.20813 67 4ZZ -0.62039 1.14504 -0.50769 -1.00072 0.17426 68 4XY 0.02997 0.02929 -0.16090 -0.00770 0.14305 69 4XZ -0.00871 -0.00430 -0.01772 0.02207 0.01290 70 4YZ 0.00435 0.00612 0.02699 -0.01576 0.00516 71 10 H 1S 0.08164 -0.12127 0.07292 0.07887 -0.02882 72 2S -0.14551 0.20281 -0.08955 -0.14035 0.00936 73 11 C 1S -0.26897 -0.14282 0.19166 0.08685 0.24367 74 2S 1.78661 0.94735 -1.03737 -0.44519 -1.42687 75 2PX -0.01782 -0.10208 -0.15699 -0.15371 -0.11838 76 2PY -0.03936 0.14698 0.06905 0.10564 -0.06564 77 2PZ -0.00564 0.00242 -0.00435 -0.00552 -0.02456 78 3S 0.60056 0.35485 -0.90457 -0.74599 -1.74661 79 3PX 0.03712 0.03846 0.24677 0.23536 0.34881 80 3PY 0.01698 -0.14296 -0.04380 -0.03041 0.16242 81 3PZ 0.00816 0.00058 0.03357 0.02582 0.04608 82 4XX -1.07740 -0.44826 0.82088 0.45314 1.00382 83 4YY -0.95477 -0.63002 0.65056 0.35996 1.15853 84 4ZZ -1.04001 -0.56652 0.73491 0.30187 0.90358 85 4XY -0.00689 -0.05377 -0.07774 -0.12361 -0.10722 86 4XZ -0.00894 -0.00112 0.00388 0.01391 -0.00878 87 4YZ 0.01470 -0.01809 -0.01867 -0.00943 0.02273 88 12 H 1S 0.12421 0.05389 -0.07391 -0.03078 -0.07090 89 2S -0.23424 -0.08851 0.08387 0.04349 0.13591 90 13 C 1S -0.16102 -0.29576 -0.13785 -0.26727 -0.05263 91 2S 1.13987 1.82761 0.77732 1.55335 0.20198 92 2PX 0.08448 0.01592 -0.17218 -0.03329 -0.17191 93 2PY -0.06912 0.04835 0.06392 0.14186 0.07145 94 2PZ -0.00121 0.00946 -0.00289 0.01199 -0.01327 95 3S 0.21878 0.92684 0.64514 1.75820 0.49345 96 3PX 0.00095 0.00757 0.23910 -0.07574 0.29193 97 3PY 0.06459 -0.08789 -0.13474 -0.38723 -0.17169 98 3PZ -0.01145 -0.00353 -0.01985 -0.05634 0.02470 99 4XX -0.56091 -1.14448 -0.54645 -1.27968 -0.25891 100 4YY -0.63470 -1.14162 -0.56225 -1.03642 -0.20420 101 4ZZ -0.62161 -1.14656 -0.50289 -1.00109 -0.17098 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3S 0.21283 0.00000 0.00000 0.00000 0.23916 96 3PX 0.00000 0.07715 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.07444 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.13465 0.00000 99 4XX -0.00306 0.00000 0.00000 0.00000 -0.00305 100 4YY 0.00203 0.00000 0.00000 0.00000 0.00303 101 4ZZ -0.01123 0.00000 0.00000 0.00000 -0.00730 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03155 0.00008 0.09754 0.00102 0.03841 106 2S 0.01321 -0.00007 0.06345 0.00068 0.02285 96 97 98 99 100 96 3PX 0.05114 97 3PY 0.00000 0.04783 98 3PZ 0.00000 0.00000 0.17104 99 4XX 0.00000 0.00000 0.00000 0.00135 100 4YY 0.00000 0.00000 0.00000 -0.00034 0.00187 101 4ZZ 0.00000 0.00000 0.00000 0.00011 -0.00003 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00014 0.04529 0.00039 -0.00130 0.00752 106 2S -0.00001 0.04193 0.00035 -0.00357 0.00670 101 102 103 104 105 101 4ZZ 0.00093 102 4XY 0.00000 0.00094 103 4XZ 0.00000 0.00000 0.00077 104 4YZ 0.00000 0.00000 0.00000 0.00021 105 14 H 1S -0.00072 0.00002 0.00000 0.00015 0.21682 106 2S -0.00077 0.00001 0.00000 0.00003 0.11415 106 106 2S 0.15949 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.67957 3 2PX 0.70648 4 2PY 0.69337 5 2PZ 0.70838 6 3S 0.59898 7 3PX 0.29999 8 3PY 0.25680 9 3PZ 0.33749 10 4XX 0.00061 11 4YY -0.00257 12 4ZZ 0.00641 13 4XY 0.00980 14 4XZ 0.00711 15 4YZ 0.00530 16 2 C 1S 1.99209 17 2S 0.67957 18 2PX 0.70648 19 2PY 0.69336 20 2PZ 0.70839 21 3S 0.59897 22 3PX 0.30016 23 3PY 0.25666 24 3PZ 0.33748 25 4XX 0.00062 26 4YY -0.00258 27 4ZZ 0.00640 28 4XY 0.00980 29 4XZ 0.00712 30 4YZ 0.00529 31 3 H 1S 0.52701 32 2S 0.33312 33 4 H 1S 0.52379 34 2S 0.32862 35 5 H 1S 0.52380 36 2S 0.32863 37 6 H 1S 0.52701 38 2S 0.33310 39 7 C 1S 1.99184 40 2S 0.70838 41 2PX 0.76077 42 2PY 0.73436 43 2PZ 0.57780 44 3S 0.50169 45 3PX 0.19978 46 3PY 0.19931 47 3PZ 0.43302 48 4XX 0.01117 49 4YY 0.00135 50 4ZZ -0.02373 51 4XY 0.01176 52 4XZ 0.00373 53 4YZ 0.00531 54 8 H 1S 0.53373 55 2S 0.34366 56 9 C 1S 1.99186 57 2S 0.70819 58 2PX 0.74655 59 2PY 0.73956 60 2PZ 0.56642 61 3S 0.52843 62 3PX 0.17775 63 3PY 0.23345 64 3PZ 0.41766 65 4XX 0.00060 66 4YY 0.01393 67 4ZZ -0.02388 68 4XY 0.00955 69 4XZ 0.00669 70 4YZ 0.00183 71 10 H 1S 0.53324 72 2S 0.34186 73 11 C 1S 1.99184 74 2S 0.70837 75 2PX 0.76083 76 2PY 0.73428 77 2PZ 0.57779 78 3S 0.50175 79 3PX 0.19961 80 3PY 0.19943 81 3PZ 0.43312 82 4XX 0.01114 83 4YY 0.00136 84 4ZZ -0.02373 85 4XY 0.01179 86 4XZ 0.00374 87 4YZ 0.00530 88 12 H 1S 0.53373 89 2S 0.34367 90 13 C 1S 1.99186 91 2S 0.70820 92 2PX 0.74664 93 2PY 0.73942 94 2PZ 0.56639 95 3S 0.52843 96 3PX 0.17780 97 3PY 0.23347 98 3PZ 0.41764 99 4XX 0.00061 100 4YY 0.01390 101 4ZZ -0.02388 102 4XY 0.00956 103 4XZ 0.00670 104 4YZ 0.00182 105 14 H 1S 0.53324 106 2S 0.34185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040091 0.362568 0.365515 0.360163 -0.035397 -0.032521 2 C 0.362568 5.040183 -0.032519 -0.035429 0.360087 0.365535 3 H 0.365515 -0.032519 0.600961 -0.037868 -0.009087 0.001291 4 H 0.360163 -0.035429 -0.037868 0.609730 0.006397 -0.009087 5 H -0.035397 0.360087 -0.009087 0.006397 0.609753 -0.037867 6 H -0.032521 0.365535 0.001291 -0.009087 -0.037867 0.600923 7 C -0.030677 -0.028937 0.002307 -0.006256 0.003197 0.000788 8 H 0.006351 -0.000089 -0.000145 -0.000180 0.000013 0.000009 9 C 0.372543 -0.028655 -0.030326 -0.041615 0.001163 0.003500 10 H -0.055434 0.004287 -0.004143 0.002231 -0.000053 -0.000150 11 C -0.028900 -0.030656 0.000789 0.003187 -0.006261 0.002301 12 H -0.000089 0.006349 0.000009 0.000013 -0.000181 -0.000145 13 C -0.028688 0.372508 0.003499 0.001183 -0.041572 -0.030321 14 H 0.004286 -0.055429 -0.000150 -0.000052 0.002240 -0.004146 7 8 9 10 11 12 1 C -0.030677 0.006351 0.372543 -0.055434 -0.028900 -0.000089 2 C -0.028937 -0.000089 -0.028655 0.004287 -0.030656 0.006349 3 H 0.002307 -0.000145 -0.030326 -0.004143 0.000789 0.000009 4 H -0.006256 -0.000180 -0.041615 0.002231 0.003187 0.000013 5 H 0.003197 0.000013 0.001163 -0.000053 -0.006261 -0.000181 6 H 0.000788 0.000009 0.003500 -0.000150 0.002301 -0.000145 7 C 4.825970 0.362003 0.670225 -0.035666 0.429194 -0.049156 8 H 0.362003 0.615751 -0.049859 -0.007569 -0.049161 -0.005754 9 C 0.670225 -0.049859 4.922885 0.361656 -0.031676 0.006189 10 H -0.035666 -0.007569 0.361656 0.604644 0.005226 -0.000167 11 C 0.429194 -0.049161 -0.031676 0.005226 4.825968 0.361991 12 H -0.049156 -0.005754 0.006189 -0.000167 0.361991 0.615748 13 C -0.031656 0.006186 -0.037674 0.000228 0.670261 -0.049846 14 H 0.005225 -0.000167 0.000228 0.000012 -0.035659 -0.007564 13 14 1 C -0.028688 0.004286 2 C 0.372508 -0.055429 3 H 0.003499 -0.000150 4 H 0.001183 -0.000052 5 H -0.041572 0.002240 6 H -0.030321 -0.004146 7 C -0.031656 0.005225 8 H 0.006186 -0.000167 9 C -0.037674 0.000228 10 H 0.000228 0.000012 11 C 0.670261 -0.035659 12 H -0.049846 -0.007564 13 C 4.922813 0.361646 14 H 0.361646 0.604619 Mulliken charges: 1 1 C -0.299811 2 C -0.299804 3 H 0.139867 4 H 0.147584 5 H 0.147568 6 H 0.139890 7 C -0.116562 8 H 0.122611 9 C -0.118583 10 H 0.124897 11 C -0.116602 12 H 0.122602 13 C -0.118567 14 H 0.124911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012360 2 C -0.012346 7 C 0.006049 9 C 0.006313 11 C 0.006000 13 C 0.006344 Electronic spatial extent (au): = 510.8815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4273 Y= -0.0004 Z= 0.0006 Tot= 0.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1740 YY= -34.7553 ZZ= -38.5361 XY= 0.0002 XZ= -0.0011 YZ= 0.4024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6478 YY= 1.0665 ZZ= -2.7143 XY= 0.0002 XZ= -0.0011 YZ= 0.4024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6505 YYY= -0.0027 ZZZ= 0.0018 XYY= -0.6988 XXY= 0.0074 XXZ= -0.0019 XZZ= -2.9691 YZZ= -0.0035 YYZ= 0.0043 XYZ= 0.4104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9266 YYYY= -298.6273 ZZZZ= -58.1685 XXXY= 0.0071 XXXZ= -0.0147 YYYX= -0.0125 YYYZ= 3.7786 ZZZX= 0.0009 ZZZY= -1.5730 XXYY= -104.0241 XXZZ= -65.0894 YYZZ= -66.6087 XXYZ= 2.9631 YYXZ= 0.0005 ZZXY= 0.0020 N-N= 2.183759705966D+02 E-N=-9.765366447417D+02 KE= 2.310712667352D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186314 15.882197 2 O -10.186114 15.887967 3 O -10.180675 15.878643 4 O -10.180654 15.878723 5 O -10.178186 15.878755 6 O -10.177865 15.886291 7 O -0.830330 1.424501 8 O -0.735707 1.479441 9 O -0.735382 1.570425 10 O -0.612220 1.435742 11 O -0.584447 1.399992 12 O -0.500041 0.935359 13 O -0.478339 1.209599 14 O -0.440841 1.000980 15 O -0.418708 1.378092 16 O -0.408705 1.207418 17 O -0.383886 1.202970 18 O -0.363570 1.065323 19 O -0.329079 1.375306 20 O -0.311844 1.340966 21 O -0.300692 1.026308 22 O -0.203263 1.190637 23 V -0.017212 1.267689 24 V 0.088373 1.114729 25 V 0.097545 1.112375 26 V 0.134129 0.915316 27 V 0.137057 1.050743 28 V 0.149953 1.000644 29 V 0.168557 1.265914 30 V 0.174848 1.226370 31 V 0.194423 1.177118 32 V 0.215987 1.086321 33 V 0.236946 1.438362 34 V 0.262665 1.660672 35 V 0.266449 1.448144 36 V 0.347016 1.431835 37 V 0.425161 1.886222 38 V 0.487093 1.512806 39 V 0.501557 1.712753 40 V 0.528887 1.953538 41 V 0.547227 1.768972 42 V 0.584236 2.162070 43 V 0.588189 1.974588 44 V 0.608493 2.151377 45 V 0.610823 2.059774 46 V 0.637018 2.108540 47 V 0.648264 2.479474 48 V 0.656075 2.009403 49 V 0.660833 2.311880 50 V 0.716940 2.239038 51 V 0.732924 2.198522 52 V 0.767227 2.558012 53 V 0.832957 2.604599 54 V 0.852434 2.738695 55 V 0.856903 2.494043 56 V 0.867438 2.720016 57 V 0.876759 2.633694 58 V 0.907055 2.702837 59 V 0.910170 2.464943 60 V 0.938474 2.609137 61 V 0.944803 2.675801 62 V 0.967993 2.497273 63 V 1.047147 2.080665 64 V 1.061047 2.262181 65 V 1.076265 2.200128 66 V 1.168145 2.278601 67 V 1.235581 2.286571 68 V 1.347861 2.475640 69 V 1.365612 2.406609 70 V 1.411626 2.460158 71 V 1.494828 2.628819 72 V 1.515414 2.709113 73 V 1.583396 2.714635 74 V 1.620454 2.786584 75 V 1.724160 3.066737 76 V 1.752448 2.802684 77 V 1.851505 3.071657 78 V 1.872281 3.152629 79 V 1.875401 3.142703 80 V 1.932605 3.326711 81 V 1.962165 3.505004 82 V 2.009128 3.468160 83 V 2.042837 3.295507 84 V 2.063928 3.407049 85 V 2.166190 3.491692 86 V 2.196620 3.570348 87 V 2.218113 3.541120 88 V 2.239655 3.489017 89 V 2.338368 3.661825 90 V 2.361775 3.714861 91 V 2.394810 3.749232 92 V 2.512893 3.906043 93 V 2.540002 4.147367 94 V 2.567603 3.887372 95 V 2.618591 4.105301 96 V 2.678650 4.283599 97 V 2.691485 4.611972 98 V 2.749326 4.434072 99 V 2.960281 4.843850 100 V 3.200409 4.949936 101 V 4.094952 10.158859 102 V 4.165708 10.207415 103 V 4.171286 10.224789 104 V 4.363723 10.191300 105 V 4.390790 10.253014 106 V 4.620223 10.358211 Total kinetic energy from orbitals= 2.310712667352D+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 -0.008367832 -0.000031118 0.004707964 2 6 -0.008346648 0.000010379 -0.004750788 3 1 0.004392884 0.002296957 0.004528170 4 1 0.000447793 0.000092146 -0.005097834 5 1 0.000441240 -0.000089646 0.005093334 6 1 0.004403927 -0.002283522 -0.004530523 7 6 -0.001049165 0.000131030 -0.001651850 8 1 -0.001257648 -0.003303964 0.000473769 9 6 0.001427333 -0.004637034 -0.003774187 10 1 0.004405817 -0.001330421 0.000295759 11 6 -0.001117615 -0.000056553 0.001515377 12 1 -0.001274436 0.003300243 -0.000429007 13 6 0.001479116 0.004555689 0.003988080 14 1 0.004415235 0.001345814 -0.000368265 ------------------------------------------------------------------- Cartesian Forces: Max 0.008367832 RMS 0.003377570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006556687 RMS 0.002396688 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 --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05424 Eigenvalues --- 0.05795 0.09483 0.09546 0.09666 0.12226 Eigenvalues --- 0.15991 0.15992 0.16000 0.16000 0.21052 Eigenvalues --- 0.21195 0.21999 0.27762 0.31022 0.31650 Eigenvalues --- 0.32374 0.32374 0.32901 0.32901 0.35143 Eigenvalues --- 0.35143 0.35175 0.35175 0.35484 0.53763 Eigenvalues --- 0.55628 RFO step: Lambda=-2.16442876D-03 EMin= 5.33877380D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02474763 RMS(Int)= 0.00052526 Iteration 2 RMS(Cart)= 0.00054509 RMS(Int)= 0.00025823 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91144 0.00326 0.00000 0.01006 0.00987 2.92131 R2 2.09225 -0.00655 0.00000 -0.01978 -0.01978 2.07247 R3 2.10165 -0.00504 0.00000 -0.01547 -0.01547 2.08618 R4 2.83800 0.00595 0.00000 0.01768 0.01767 2.85567 R5 2.10164 -0.00504 0.00000 -0.01545 -0.01545 2.08619 R6 2.09226 -0.00656 0.00000 -0.01980 -0.01980 2.07246 R7 2.83804 0.00595 0.00000 0.01763 0.01763 2.85567 R8 2.05443 0.00028 0.00000 0.00078 0.00078 2.05521 R9 2.53642 -0.00170 0.00000 -0.00258 -0.00251 2.53391 R10 2.76795 0.00393 0.00000 0.01199 0.01207 2.78002 R11 2.05391 0.00116 0.00000 0.00329 0.00329 2.05720 R12 2.05443 0.00027 0.00000 0.00078 0.00078 2.05520 R13 2.53661 -0.00181 0.00000 -0.00280 -0.00273 2.53388 R14 2.05392 0.00116 0.00000 0.00328 0.00328 2.05719 A1 1.90983 0.00065 0.00000 0.00574 0.00604 1.91587 A2 1.91226 0.00014 0.00000 0.00583 0.00582 1.91808 A3 1.97850 0.00001 0.00000 -0.00630 -0.00684 1.97166 A4 1.84833 -0.00073 0.00000 -0.00997 -0.01004 1.83830 A5 1.92575 -0.00069 0.00000 -0.00294 -0.00293 1.92282 A6 1.88447 0.00056 0.00000 0.00743 0.00778 1.89225 A7 1.91220 0.00014 0.00000 0.00592 0.00590 1.91810 A8 1.90987 0.00065 0.00000 0.00569 0.00600 1.91586 A9 1.97853 0.00002 0.00000 -0.00633 -0.00685 1.97168 A10 1.84833 -0.00073 0.00000 -0.00998 -0.01005 1.83828 A11 1.88442 0.00057 0.00000 0.00757 0.00791 1.89233 A12 1.92579 -0.00070 0.00000 -0.00307 -0.00307 1.92272 A13 2.13621 -0.00440 0.00000 -0.02467 -0.02481 2.11140 A14 2.04196 0.00275 0.00000 0.01946 0.01931 2.06127 A15 2.10501 0.00165 0.00000 0.00531 0.00518 2.11019 A16 2.12753 -0.00196 0.00000 -0.01429 -0.01456 2.11296 A17 2.01884 0.00546 0.00000 0.03437 0.03415 2.05299 A18 2.13634 -0.00352 0.00000 -0.02118 -0.02132 2.11502 A19 2.04193 0.00276 0.00000 0.01951 0.01937 2.06130 A20 2.10505 0.00166 0.00000 0.00525 0.00513 2.11018 A21 2.13620 -0.00441 0.00000 -0.02470 -0.02483 2.11137 A22 2.12759 -0.00194 0.00000 -0.01432 -0.01462 2.11297 A23 2.01883 0.00546 0.00000 0.03442 0.03417 2.05300 A24 2.13636 -0.00354 0.00000 -0.02119 -0.02135 2.11500 D1 -0.62214 0.00002 0.00000 -0.04640 -0.04646 -0.66861 D2 1.39718 -0.00041 0.00000 -0.05185 -0.05182 1.34536 D3 -2.72826 -0.00082 0.00000 -0.05606 -0.05618 -2.78443 D4 -2.64148 0.00045 0.00000 -0.04095 -0.04110 -2.68259 D5 -0.62216 0.00002 0.00000 -0.04640 -0.04646 -0.66862 D6 1.53559 -0.00039 0.00000 -0.05061 -0.05082 1.48477 D7 1.53551 -0.00038 0.00000 -0.05039 -0.05061 1.48490 D8 -2.72835 -0.00080 0.00000 -0.05584 -0.05596 -2.78432 D9 -0.57061 -0.00121 0.00000 -0.06004 -0.06032 -0.63093 D10 0.41018 0.00056 0.00000 0.03884 0.03878 0.44896 D11 -2.76395 -0.00019 0.00000 0.00105 0.00066 -2.76329 D12 2.55909 0.00090 0.00000 0.03955 0.03953 2.59862 D13 -0.61504 0.00015 0.00000 0.00177 0.00141 -0.61362 D14 -1.71166 -0.00001 0.00000 0.03028 0.03036 -1.68130 D15 1.39740 -0.00076 0.00000 -0.00750 -0.00777 1.38964 D16 0.40845 0.00060 0.00000 0.04057 0.04051 0.44896 D17 -2.76302 -0.00019 0.00000 0.00026 -0.00017 -2.76318 D18 -1.71330 0.00001 0.00000 0.03181 0.03189 -1.68140 D19 1.39842 -0.00078 0.00000 -0.00849 -0.00878 1.38965 D20 2.55746 0.00093 0.00000 0.04110 0.04109 2.59855 D21 -0.61401 0.00014 0.00000 0.00080 0.00042 -0.61359 D22 3.11715 -0.00058 0.00000 -0.03047 -0.02986 3.08728 D23 0.01028 0.00005 0.00000 0.00883 0.00858 0.01886 D24 -0.02846 0.00016 0.00000 0.00209 0.00221 -0.02625 D25 -3.13533 0.00079 0.00000 0.04139 0.04065 -3.09467 D26 -0.19190 0.00071 0.00000 0.03574 0.03607 -0.15583 D27 2.95184 0.00004 0.00000 0.00632 0.00636 2.95821 D28 2.95350 0.00002 0.00000 0.00498 0.00499 2.95850 D29 -0.18594 -0.00065 0.00000 -0.02444 -0.02471 -0.21065 D30 -0.02667 0.00013 0.00000 0.00030 0.00042 -0.02624 D31 -3.13637 0.00082 0.00000 0.04237 0.04159 -3.09478 D32 3.11720 -0.00058 0.00000 -0.03081 -0.03020 3.08700 D33 0.00749 0.00011 0.00000 0.01126 0.01097 0.01847 Item Value Threshold Converged? Maximum Force 0.006557 0.000450 NO RMS Force 0.002397 0.000300 NO Maximum Displacement 0.089347 0.001800 NO RMS Displacement 0.024883 0.001200 NO Predicted change in Energy=-1.132906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204965 -0.749038 0.196453 2 6 0 -1.206745 0.746159 -0.196183 3 1 0 -2.011649 -1.272117 -0.331190 4 1 0 -1.440852 -0.855973 1.269601 5 1 0 -1.443159 0.852572 -1.269274 6 1 0 -2.014508 1.267357 0.331664 7 6 0 1.261818 -0.727411 -0.098826 8 1 0 2.218830 -1.223883 -0.241825 9 6 0 0.118513 -1.427465 -0.071389 10 1 0 0.118629 -2.511257 -0.173831 11 6 0 1.260109 0.730383 0.098758 12 1 0 2.215969 1.229180 0.241361 13 6 0 0.115158 1.427716 0.071469 14 1 0 0.112722 2.511493 0.174006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545892 0.000000 3 H 1.096704 2.177047 0.000000 4 H 1.103959 2.184069 1.749720 0.000000 5 H 2.184090 1.103966 2.391126 3.060233 0.000000 6 H 2.177037 1.096700 2.624559 2.391096 1.749712 7 C 2.484486 2.876576 3.326602 3.032086 3.344129 8 H 3.484241 3.951925 4.231697 3.976561 4.333299 9 C 1.511157 2.548828 2.151562 2.134590 3.012029 10 H 2.234821 3.516799 2.469477 2.693593 3.867108 11 C 2.876598 2.484473 3.859956 3.344038 3.032178 12 H 3.951980 3.484211 4.945407 4.333299 3.976565 13 C 2.548843 1.511153 3.460424 3.011963 2.134651 14 H 3.516798 2.234824 4.368510 3.867008 2.693667 6 7 8 9 10 6 H 0.000000 7 C 3.859888 0.000000 8 H 4.945333 1.087568 0.000000 9 C 3.460390 1.340885 2.117032 0.000000 10 H 4.368492 2.120049 2.464304 1.088622 0.000000 11 C 3.326515 1.471124 2.203247 2.447141 3.447537 12 H 4.231613 2.203266 2.500199 3.399249 4.308374 13 C 2.151486 2.447121 3.399201 2.858755 3.946605 14 H 2.469380 3.447515 4.308322 3.946599 5.034783 11 12 13 14 11 C 0.000000 12 H 1.087567 0.000000 13 C 1.340870 2.116999 0.000000 14 H 2.120027 2.464247 1.088620 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 -1.202076 -0.745359 0.202793 2 6 0 -1.201422 0.746372 -0.202816 3 1 0 -2.009560 -1.271704 -0.320360 4 1 0 -1.438217 -0.842590 1.276808 5 1 0 -1.437582 0.843839 -1.276813 6 1 0 -2.008386 1.273433 0.320411 7 6 0 1.264760 -0.730264 -0.092439 8 1 0 2.220984 -1.229497 -0.231034 9 6 0 0.120329 -1.428214 -0.059026 10 1 0 0.118710 -2.512854 -0.152050 11 6 0 1.265381 0.729192 0.092474 12 1 0 2.222031 1.227672 0.230826 13 6 0 0.121555 1.428102 0.059026 14 1 0 0.120854 2.512731 0.152144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0300133 5.0254816 2.6433315 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 218.1169018621 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:\Computational lab\Y3 Transition States\Exercise 2\cyclohexadiene_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001404 0.000019 0.000802 Ang= 0.19 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=17066918. 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) = -233.418612082 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 -0.000698334 0.000841878 0.000527553 2 6 -0.000707211 -0.000836737 -0.000517760 3 1 -0.000362466 0.000376465 -0.000028019 4 1 0.000783970 0.000555643 -0.000219409 5 1 0.000793662 -0.000553190 0.000223339 6 1 -0.000369890 -0.000379769 0.000027017 7 6 0.001291920 0.002737301 0.001181603 8 1 -0.000191042 -0.000496468 -0.000192307 9 6 -0.001764195 -0.000972959 -0.000027546 10 1 0.000941481 0.000384647 -0.000537375 11 6 0.001308732 -0.002739461 -0.001202164 12 1 -0.000190451 0.000490852 0.000206495 13 6 -0.001777071 0.000971908 0.000028831 14 1 0.000940897 -0.000380111 0.000529743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739461 RMS 0.000952606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002049872 RMS 0.000495004 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=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5758D-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 --- 0.00506 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02070 0.02349 0.03715 0.03920 0.05403 Eigenvalues --- 0.05906 0.09464 0.09517 0.09747 0.12181 Eigenvalues --- 0.13961 0.15957 0.15996 0.15998 0.20852 Eigenvalues --- 0.21208 0.21999 0.28118 0.30906 0.31012 Eigenvalues --- 0.32227 0.32374 0.32901 0.33087 0.35141 Eigenvalues --- 0.35143 0.35175 0.35191 0.37421 0.53759 Eigenvalues --- 0.56291 RFO step: Lambda=-2.35542985D-04 EMin= 5.05622521D-03 Quartic linear search produced a step of 0.10555. Iteration 1 RMS(Cart)= 0.02027670 RMS(Int)= 0.00023548 Iteration 2 RMS(Cart)= 0.00026264 RMS(Int)= 0.00007412 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92131 -0.00139 0.00104 -0.00649 -0.00553 2.91578 R2 2.07247 0.00010 -0.00209 0.00062 -0.00147 2.07100 R3 2.08618 -0.00043 -0.00163 -0.00126 -0.00289 2.08329 R4 2.85567 0.00043 0.00187 0.00082 0.00267 2.85834 R5 2.08619 -0.00044 -0.00163 -0.00128 -0.00291 2.08328 R6 2.07246 0.00011 -0.00209 0.00063 -0.00146 2.07100 R7 2.85567 0.00043 0.00186 0.00083 0.00266 2.85833 R8 2.05521 0.00008 0.00008 0.00025 0.00033 2.05554 R9 2.53391 0.00107 -0.00026 0.00238 0.00215 2.53606 R10 2.78002 -0.00205 0.00127 -0.00559 -0.00425 2.77577 R11 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R12 2.05520 0.00008 0.00008 0.00025 0.00034 2.05554 R13 2.53388 0.00109 -0.00029 0.00242 0.00217 2.53605 R14 2.05719 -0.00033 0.00035 -0.00108 -0.00074 2.05646 A1 1.91587 -0.00041 0.00064 -0.00197 -0.00121 1.91467 A2 1.91808 -0.00011 0.00061 -0.00205 -0.00141 1.91667 A3 1.97166 -0.00007 -0.00072 -0.00591 -0.00693 1.96473 A4 1.83830 0.00028 -0.00106 0.00587 0.00477 1.84307 A5 1.92282 0.00033 -0.00031 0.00645 0.00622 1.92904 A6 1.89225 0.00000 0.00082 -0.00156 -0.00066 1.89159 A7 1.91810 -0.00010 0.00062 -0.00208 -0.00143 1.91667 A8 1.91586 -0.00041 0.00063 -0.00195 -0.00119 1.91467 A9 1.97168 -0.00007 -0.00072 -0.00594 -0.00696 1.96473 A10 1.83828 0.00028 -0.00106 0.00589 0.00478 1.84306 A11 1.89233 0.00000 0.00083 -0.00167 -0.00076 1.89157 A12 1.92272 0.00034 -0.00032 0.00658 0.00633 1.92905 A13 2.11140 -0.00052 -0.00262 -0.00276 -0.00537 2.10603 A14 2.06127 0.00059 0.00204 0.00425 0.00629 2.06756 A15 2.11019 -0.00006 0.00055 -0.00128 -0.00079 2.10939 A16 2.11296 0.00009 -0.00154 -0.00220 -0.00389 2.10907 A17 2.05299 0.00100 0.00360 0.00780 0.01144 2.06443 A18 2.11502 -0.00108 -0.00225 -0.00563 -0.00783 2.10718 A19 2.06130 0.00058 0.00204 0.00422 0.00626 2.06756 A20 2.11018 -0.00006 0.00054 -0.00126 -0.00078 2.10940 A21 2.11137 -0.00052 -0.00262 -0.00273 -0.00535 2.10603 A22 2.11297 0.00009 -0.00154 -0.00220 -0.00390 2.10907 A23 2.05300 0.00099 0.00361 0.00778 0.01142 2.06442 A24 2.11500 -0.00108 -0.00225 -0.00561 -0.00782 2.10718 D1 -0.66861 -0.00027 -0.00490 -0.04388 -0.04880 -0.71741 D2 1.34536 -0.00022 -0.00547 -0.03908 -0.04452 1.30084 D3 -2.78443 -0.00014 -0.00593 -0.03622 -0.04214 -2.82657 D4 -2.68259 -0.00031 -0.00434 -0.04867 -0.05306 -2.73565 D5 -0.66862 -0.00027 -0.00490 -0.04387 -0.04879 -0.71741 D6 1.48477 -0.00019 -0.00536 -0.04101 -0.04640 1.43837 D7 1.48490 -0.00019 -0.00534 -0.04118 -0.04655 1.43835 D8 -2.78432 -0.00015 -0.00591 -0.03637 -0.04227 -2.82659 D9 -0.63093 -0.00007 -0.00637 -0.03351 -0.03988 -0.67081 D10 0.44896 0.00024 0.00409 0.02728 0.03135 0.48031 D11 -2.76329 0.00026 0.00007 0.02663 0.02663 -2.73665 D12 2.59862 -0.00010 0.00417 0.02530 0.02943 2.62805 D13 -0.61362 -0.00008 0.00015 0.02465 0.02472 -0.58891 D14 -1.68130 0.00041 0.00320 0.03489 0.03812 -1.64318 D15 1.38964 0.00044 -0.00082 0.03424 0.03340 1.42304 D16 0.44896 0.00023 0.00428 0.02719 0.03144 0.48040 D17 -2.76318 0.00026 -0.00002 0.02659 0.02650 -2.73668 D18 -1.68140 0.00041 0.00337 0.03492 0.03832 -1.64309 D19 1.38965 0.00044 -0.00093 0.03432 0.03337 1.42302 D20 2.59855 -0.00010 0.00434 0.02531 0.02961 2.62815 D21 -0.61359 -0.00008 0.00004 0.02471 0.02466 -0.58892 D22 3.08728 0.00011 -0.00315 -0.00031 -0.00339 3.08389 D23 0.01886 0.00000 0.00091 -0.00019 0.00065 0.01952 D24 -0.02625 -0.00010 0.00023 -0.00975 -0.00949 -0.03575 D25 -3.09467 -0.00021 0.00429 -0.00963 -0.00545 -3.10012 D26 -0.15583 -0.00018 0.00381 -0.01808 -0.01427 -0.17010 D27 2.95821 0.00002 0.00067 -0.00869 -0.00802 2.95019 D28 2.95850 0.00001 0.00053 -0.00901 -0.00849 2.95001 D29 -0.21065 0.00021 -0.00261 0.00038 -0.00223 -0.21288 D30 -0.02624 -0.00010 0.00004 -0.00967 -0.00960 -0.03584 D31 -3.09478 -0.00021 0.00439 -0.00960 -0.00531 -3.10009 D32 3.08700 0.00012 -0.00319 0.00010 -0.00302 3.08399 D33 0.01847 0.00001 0.00116 0.00018 0.00127 0.01973 Item Value Threshold Converged? Maximum Force 0.002050 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.066600 0.001800 NO RMS Displacement 0.020321 0.001200 NO Predicted change in Energy=-1.309093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205580 -0.744700 0.206889 2 6 0 -1.207378 0.741841 -0.206548 3 1 0 -2.026114 -1.269037 -0.295947 4 1 0 -1.414449 -0.832826 1.285756 5 1 0 -1.416645 0.829473 -1.285376 6 1 0 -2.029066 1.264240 0.296432 7 6 0 1.258762 -0.725524 -0.104281 8 1 0 2.212156 -1.226042 -0.258267 9 6 0 0.114085 -1.425653 -0.080598 10 1 0 0.121457 -2.507628 -0.196881 11 6 0 1.257063 0.728502 0.104050 12 1 0 2.209291 1.231263 0.257941 13 6 0 0.110725 1.425907 0.080686 14 1 0 0.115560 2.507900 0.196939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542964 0.000000 3 H 1.095925 2.173006 0.000000 4 H 1.102428 2.179318 1.751057 0.000000 5 H 2.179317 1.102426 2.398785 3.061693 0.000000 6 H 2.173013 1.095928 2.601618 2.398792 1.751056 7 C 2.483984 2.871492 3.335049 3.014926 3.312220 8 H 3.482668 3.945688 4.238656 3.961173 4.295148 9 C 1.512568 2.541685 2.156700 2.134194 2.979970 10 H 2.243206 3.510691 2.481126 2.713334 3.832340 11 C 2.871499 2.483973 3.863860 3.312273 3.014866 12 H 3.945678 3.482659 4.949440 4.295156 3.961146 13 C 2.541677 1.512562 3.459864 2.979971 2.134178 14 H 3.510686 2.243197 4.369778 3.832350 2.713306 6 7 8 9 10 6 H 0.000000 7 C 3.863877 0.000000 8 H 4.949460 1.087745 0.000000 9 C 3.459881 1.342024 2.115021 0.000000 10 H 4.369794 2.116113 2.453009 1.088231 0.000000 11 C 3.335067 1.468875 2.205383 2.445583 3.442775 12 H 4.238660 2.205386 2.510942 3.400545 4.306417 13 C 2.156707 2.445579 3.400549 2.856120 3.943331 14 H 2.481131 3.442771 4.306419 3.943332 5.030970 11 12 13 14 11 C 0.000000 12 H 1.087745 0.000000 13 C 1.342018 2.115015 0.000000 14 H 2.116109 2.453004 1.088231 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 -1.200518 -0.740590 0.216206 2 6 0 -1.200543 0.740542 -0.216211 3 1 0 -2.021606 -1.270364 -0.279985 4 1 0 -1.409610 -0.814668 1.296086 5 1 0 -1.409589 0.814610 -1.296098 6 1 0 -2.021679 1.270285 0.279942 7 6 0 1.263878 -0.728257 -0.094875 8 1 0 2.216707 -1.231810 -0.242326 9 6 0 0.118385 -1.426697 -0.062382 10 1 0 0.124513 -2.510079 -0.164815 11 6 0 1.263847 0.728315 0.094841 12 1 0 2.216641 1.231899 0.242408 13 6 0 0.118322 1.426695 0.062414 14 1 0 0.124402 2.510080 0.164819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0416742 5.0270657 2.6532558 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 218.2681095481 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:\Computational lab\Y3 Transition States\Exercise 2\cyclohexadiene_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001346 0.000003 -0.000224 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=17066918. 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) = -233.418800635 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 0.000485689 0.000193996 -0.000571253 2 6 0.000484144 -0.000193615 0.000571068 3 1 -0.000442982 -0.000176263 -0.000154223 4 1 0.000335260 0.000336234 0.000643634 5 1 0.000334645 -0.000336206 -0.000645019 6 1 -0.000440965 0.000173983 0.000154162 7 6 0.000597666 0.001275555 0.000251337 8 1 -0.000013020 0.000047369 -0.000121881 9 6 -0.000964987 -0.000330718 0.000299514 10 1 0.000000227 0.000163387 -0.000294797 11 6 0.000604135 -0.001278431 -0.000239007 12 1 -0.000011937 -0.000047128 0.000115420 13 6 -0.000968718 0.000335402 -0.000307957 14 1 0.000000843 -0.000163565 0.000299002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278431 RMS 0.000478611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028865 RMS 0.000245741 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= -1.89D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3674D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00246 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02115 0.02345 0.03754 0.03977 0.05427 Eigenvalues --- 0.05910 0.09303 0.09440 0.09772 0.12118 Eigenvalues --- 0.15936 0.15951 0.15998 0.16157 0.20716 Eigenvalues --- 0.21125 0.21999 0.28034 0.31000 0.31655 Eigenvalues --- 0.32374 0.32879 0.32901 0.34515 0.35143 Eigenvalues --- 0.35149 0.35175 0.35210 0.37823 0.53724 Eigenvalues --- 0.55686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.52202303D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84873 -0.84873 Iteration 1 RMS(Cart)= 0.03156364 RMS(Int)= 0.00054779 Iteration 2 RMS(Cart)= 0.00061866 RMS(Int)= 0.00017597 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91578 -0.00049 -0.00470 -0.00042 -0.00528 2.91050 R2 2.07100 0.00049 -0.00125 0.00147 0.00022 2.07122 R3 2.08329 0.00054 -0.00246 0.00294 0.00048 2.08377 R4 2.85834 -0.00039 0.00226 -0.00234 -0.00015 2.85819 R5 2.08328 0.00054 -0.00247 0.00296 0.00049 2.08377 R6 2.07100 0.00048 -0.00124 0.00145 0.00021 2.07121 R7 2.85833 -0.00039 0.00226 -0.00233 -0.00013 2.85820 R8 2.05554 -0.00002 0.00028 -0.00018 0.00011 2.05565 R9 2.53606 0.00066 0.00183 0.00105 0.00296 2.53902 R10 2.77577 -0.00103 -0.00361 -0.00069 -0.00414 2.77163 R11 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R12 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R13 2.53605 0.00066 0.00184 0.00104 0.00296 2.53901 R14 2.05646 -0.00013 -0.00062 0.00003 -0.00059 2.05587 A1 1.91467 -0.00007 -0.00103 0.00307 0.00234 1.91700 A2 1.91667 -0.00017 -0.00119 -0.00169 -0.00280 1.91387 A3 1.96473 0.00004 -0.00588 -0.00399 -0.01060 1.95413 A4 1.84307 0.00017 0.00405 0.00226 0.00621 1.84928 A5 1.92904 0.00000 0.00528 0.00093 0.00643 1.93547 A6 1.89159 0.00003 -0.00056 -0.00026 -0.00069 1.89090 A7 1.91667 -0.00017 -0.00121 -0.00168 -0.00281 1.91386 A8 1.91467 -0.00007 -0.00101 0.00305 0.00233 1.91700 A9 1.96473 0.00004 -0.00590 -0.00396 -0.01060 1.95413 A10 1.84306 0.00017 0.00406 0.00226 0.00622 1.84928 A11 1.89157 0.00004 -0.00064 -0.00017 -0.00068 1.89089 A12 1.92905 0.00000 0.00537 0.00084 0.00644 1.93549 A13 2.10603 0.00005 -0.00456 0.00158 -0.00289 2.10313 A14 2.06756 0.00000 0.00534 -0.00070 0.00473 2.07229 A15 2.10939 -0.00005 -0.00067 -0.00100 -0.00186 2.10753 A16 2.10907 -0.00003 -0.00330 -0.00346 -0.00715 2.10192 A17 2.06443 0.00007 0.00971 0.00011 0.01000 2.07444 A18 2.10718 -0.00003 -0.00665 0.00356 -0.00289 2.10429 A19 2.06756 0.00000 0.00532 -0.00068 0.00472 2.07228 A20 2.10940 -0.00005 -0.00066 -0.00102 -0.00187 2.10753 A21 2.10603 0.00005 -0.00454 0.00157 -0.00288 2.10315 A22 2.10907 -0.00003 -0.00331 -0.00346 -0.00716 2.10191 A23 2.06442 0.00007 0.00969 0.00013 0.01001 2.07443 A24 2.10718 -0.00003 -0.00664 0.00354 -0.00289 2.10429 D1 -0.71741 -0.00014 -0.04142 -0.03115 -0.07259 -0.78999 D2 1.30084 -0.00007 -0.03779 -0.02765 -0.06536 1.23548 D3 -2.82657 -0.00010 -0.03576 -0.02711 -0.06281 -2.88938 D4 -2.73565 -0.00021 -0.04503 -0.03467 -0.07982 -2.81546 D5 -0.71741 -0.00014 -0.04141 -0.03117 -0.07259 -0.78999 D6 1.43837 -0.00017 -0.03938 -0.03063 -0.07004 1.36833 D7 1.43835 -0.00016 -0.03951 -0.03050 -0.07004 1.36831 D8 -2.82659 -0.00010 -0.03588 -0.02699 -0.06281 -2.88940 D9 -0.67081 -0.00012 -0.03385 -0.02646 -0.06027 -0.73108 D10 0.48031 0.00007 0.02661 0.01528 0.04179 0.52210 D11 -2.73665 0.00014 0.02260 0.01857 0.04111 -2.69555 D12 2.62805 0.00000 0.02498 0.01710 0.04194 2.66999 D13 -0.58891 0.00008 0.02098 0.02038 0.04125 -0.54765 D14 -1.64318 0.00023 0.03235 0.02017 0.05254 -1.59064 D15 1.42304 0.00030 0.02835 0.02346 0.05185 1.47489 D16 0.48040 0.00006 0.02668 0.01526 0.04185 0.52224 D17 -2.73668 0.00014 0.02249 0.01860 0.04102 -2.69566 D18 -1.64309 0.00023 0.03252 0.02007 0.05261 -1.59048 D19 1.42302 0.00030 0.02833 0.02341 0.05178 1.47480 D20 2.62815 0.00000 0.02513 0.01700 0.04199 2.67015 D21 -0.58892 0.00008 0.02093 0.02034 0.04117 -0.54776 D22 3.08389 0.00007 -0.00288 0.00064 -0.00220 3.08169 D23 0.01952 -0.00001 0.00056 -0.00257 -0.00206 0.01746 D24 -0.03575 0.00006 -0.00806 0.00723 -0.00081 -0.03656 D25 -3.10012 -0.00002 -0.00462 0.00402 -0.00067 -3.10079 D26 -0.17010 -0.00009 -0.01212 -0.00672 -0.01886 -0.18896 D27 2.95019 -0.00008 -0.00681 -0.01358 -0.02035 2.92984 D28 2.95001 -0.00008 -0.00720 -0.01314 -0.02032 2.92969 D29 -0.21288 -0.00007 -0.00189 -0.02000 -0.02181 -0.23469 D30 -0.03584 0.00006 -0.00814 0.00726 -0.00087 -0.03671 D31 -3.10009 -0.00002 -0.00451 0.00399 -0.00059 -3.10067 D32 3.08399 0.00007 -0.00256 0.00022 -0.00230 3.08169 D33 0.01973 -0.00002 0.00107 -0.00304 -0.00201 0.01772 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.104290 0.001800 NO RMS Displacement 0.031684 0.001200 NO Predicted change in Energy=-9.070284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203654 -0.738542 0.223094 2 6 0 -1.205436 0.735686 -0.222743 3 1 0 -2.043528 -1.268397 -0.240773 4 1 0 -1.372087 -0.797175 1.311259 5 1 0 -1.374165 0.793905 -1.310884 6 1 0 -2.046497 1.263544 0.241244 7 6 0 1.253058 -0.722451 -0.117161 8 1 0 2.203236 -1.223211 -0.289545 9 6 0 0.107177 -1.423604 -0.093198 10 1 0 0.116018 -2.502895 -0.229643 11 6 0 1.251373 0.725425 0.116952 12 1 0 2.200402 1.228412 0.289179 13 6 0 0.103823 1.423849 0.093338 14 1 0 0.110148 2.503171 0.229677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540169 0.000000 3 H 1.096041 2.172342 0.000000 4 H 1.102683 2.174994 1.755473 0.000000 5 H 2.174984 1.102683 2.417907 3.067112 0.000000 6 H 2.172340 1.096040 2.577416 2.417918 1.755475 7 C 2.480215 2.860333 3.343772 2.989541 3.259849 8 H 3.479167 3.932020 4.247283 3.940433 4.231984 9 C 1.512491 2.530270 2.161341 2.133807 2.931635 10 H 2.249322 3.497813 2.487518 2.738305 3.776059 11 C 2.860353 2.480203 3.867772 3.259942 2.989458 12 H 3.932031 3.479163 4.952357 4.232059 3.940372 13 C 2.530269 1.512493 3.459903 2.931652 2.133804 14 H 3.497831 2.249322 4.368566 3.776126 2.738267 6 7 8 9 10 6 H 0.000000 7 C 3.867777 0.000000 8 H 4.952365 1.087802 0.000000 9 C 3.459903 1.343590 2.114751 0.000000 10 H 4.368555 2.115535 2.449011 1.087917 0.000000 11 C 3.343796 1.466682 2.206459 2.443701 3.439652 12 H 4.247315 2.206455 2.519005 3.400146 4.305402 13 C 2.161354 2.443697 3.400156 2.853558 3.940023 14 H 2.487555 3.439649 4.305407 3.940028 5.027098 11 12 13 14 11 C 0.000000 12 H 1.087803 0.000000 13 C 1.343587 2.114756 0.000000 14 H 2.115534 2.449023 1.087918 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 -1.196324 -0.732398 0.237223 2 6 0 -1.196021 0.732870 -0.237236 3 1 0 -2.036880 -1.270026 -0.216351 4 1 0 -1.364954 -0.769599 1.326301 5 1 0 -1.364553 0.770122 -1.326328 6 1 0 -2.036401 1.270823 0.216271 7 6 0 1.260444 -0.726326 -0.102953 8 1 0 2.209947 -1.231658 -0.265427 9 6 0 0.113592 -1.425297 -0.065494 10 1 0 0.120956 -2.507052 -0.180896 11 6 0 1.260736 0.725835 0.102922 12 1 0 2.210440 1.230771 0.265449 13 6 0 0.114154 1.425250 0.065560 14 1 0 0.121957 2.507013 0.180857 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529514 5.0396804 2.6713543 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 218.5262960881 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:\Computational lab\Y3 Transition States\Exercise 2\cyclohexadiene_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002165 0.000001 0.000110 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=17066918. 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) = -233.418898527 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 0.000396062 -0.000132071 -0.000855167 2 6 0.000396300 0.000131041 0.000857417 3 1 -0.000147544 -0.000223710 -0.000059308 4 1 -0.000128276 0.000193678 0.000523529 5 1 -0.000127978 -0.000193108 -0.000523172 6 1 -0.000148281 0.000224222 0.000060063 7 6 -0.000201137 -0.000498792 0.000108421 8 1 0.000144977 0.000376836 -0.000097676 9 6 0.000400375 0.000269205 0.000288698 10 1 -0.000464641 0.000025741 -0.000105553 11 6 -0.000200036 0.000494032 -0.000095848 12 1 0.000145735 -0.000375046 0.000093246 13 6 0.000399803 -0.000263749 -0.000307388 14 1 -0.000465358 -0.000028278 0.000112738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857417 RMS 0.000332982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525265 RMS 0.000190065 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= -9.79D-05 DEPred=-9.07D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 9.0269D-01 7.9227D-01 Trust test= 1.08D+00 RLast= 2.64D-01 DXMaxT set to 7.92D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02111 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05993 0.09110 0.09332 0.09744 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17849 0.20518 Eigenvalues --- 0.20995 0.21999 0.27887 0.30977 0.31590 Eigenvalues --- 0.32374 0.32901 0.32934 0.35089 0.35143 Eigenvalues --- 0.35175 0.35181 0.35450 0.37365 0.53665 Eigenvalues --- 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.61216041D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20387 -0.49877 0.29491 Iteration 1 RMS(Cart)= 0.00264892 RMS(Int)= 0.00004156 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00004112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91050 -0.00015 0.00055 -0.00129 -0.00069 2.90981 R2 2.07122 0.00025 0.00048 -0.00002 0.00046 2.07167 R3 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R4 2.85819 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R5 2.08377 0.00052 0.00096 0.00042 0.00138 2.08515 R6 2.07121 0.00025 0.00047 -0.00001 0.00046 2.07168 R7 2.85820 -0.00025 -0.00081 0.00043 -0.00036 2.85784 R8 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R9 2.53902 -0.00007 -0.00003 -0.00015 -0.00021 2.53881 R10 2.77163 0.00007 0.00041 -0.00010 0.00027 2.77190 R11 2.05587 -0.00002 0.00010 -0.00013 -0.00004 2.05583 R12 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R13 2.53901 -0.00007 -0.00004 -0.00014 -0.00020 2.53881 R14 2.05587 -0.00002 0.00010 -0.00013 -0.00004 2.05583 A1 1.91700 0.00008 0.00083 0.00045 0.00121 1.91822 A2 1.91387 -0.00018 -0.00016 -0.00201 -0.00219 1.91168 A3 1.95413 0.00005 -0.00012 -0.00013 -0.00007 1.95406 A4 1.84928 0.00002 -0.00014 0.00014 0.00002 1.84930 A5 1.93547 -0.00006 -0.00052 0.00043 -0.00015 1.93533 A6 1.89090 0.00009 0.00006 0.00110 0.00113 1.89203 A7 1.91386 -0.00018 -0.00015 -0.00201 -0.00218 1.91167 A8 1.91700 0.00008 0.00083 0.00046 0.00121 1.91822 A9 1.95413 0.00005 -0.00011 -0.00013 -0.00007 1.95405 A10 1.84928 0.00002 -0.00014 0.00014 0.00002 1.84930 A11 1.89089 0.00009 0.00008 0.00107 0.00112 1.89202 A12 1.93549 -0.00006 -0.00055 0.00046 -0.00015 1.93534 A13 2.10313 0.00042 0.00099 0.00158 0.00256 2.10569 A14 2.07229 -0.00038 -0.00089 -0.00131 -0.00221 2.07008 A15 2.10753 -0.00004 -0.00015 -0.00017 -0.00028 2.10725 A16 2.10192 0.00001 -0.00031 0.00032 0.00009 2.10202 A17 2.07444 -0.00046 -0.00133 -0.00104 -0.00242 2.07202 A18 2.10429 0.00045 0.00172 0.00102 0.00269 2.10697 A19 2.07228 -0.00038 -0.00089 -0.00131 -0.00221 2.07007 A20 2.10753 -0.00004 -0.00015 -0.00016 -0.00028 2.10725 A21 2.10315 0.00042 0.00099 0.00158 0.00255 2.10570 A22 2.10191 0.00001 -0.00031 0.00033 0.00011 2.10202 A23 2.07443 -0.00046 -0.00133 -0.00104 -0.00242 2.07202 A24 2.10429 0.00045 0.00172 0.00102 0.00269 2.10698 D1 -0.78999 0.00004 -0.00041 -0.00092 -0.00132 -0.79132 D2 1.23548 0.00000 -0.00019 -0.00165 -0.00186 1.23362 D3 -2.88938 0.00002 -0.00038 -0.00082 -0.00122 -2.89060 D4 -2.81546 0.00007 -0.00062 -0.00019 -0.00078 -2.81625 D5 -0.78999 0.00004 -0.00041 -0.00091 -0.00132 -0.79131 D6 1.36833 0.00005 -0.00060 -0.00008 -0.00068 1.36765 D7 1.36831 0.00005 -0.00055 -0.00013 -0.00068 1.36763 D8 -2.88940 0.00002 -0.00034 -0.00086 -0.00122 -2.89062 D9 -0.73108 0.00003 -0.00052 -0.00003 -0.00058 -0.73165 D10 0.52210 -0.00005 -0.00073 0.00082 0.00010 0.52221 D11 -2.69555 0.00003 0.00053 0.00529 0.00582 -2.68972 D12 2.66999 0.00004 -0.00013 0.00162 0.00152 2.67151 D13 -0.54765 0.00012 0.00112 0.00609 0.00724 -0.54042 D14 -1.59064 0.00009 -0.00053 0.00267 0.00213 -1.58851 D15 1.47489 0.00017 0.00072 0.00714 0.00785 1.48274 D16 0.52224 -0.00006 -0.00074 0.00068 -0.00004 0.52220 D17 -2.69566 0.00003 0.00055 0.00537 0.00593 -2.68973 D18 -1.59048 0.00008 -0.00058 0.00256 0.00197 -1.58850 D19 1.47480 0.00017 0.00071 0.00725 0.00795 1.48275 D20 2.67015 0.00004 -0.00017 0.00151 0.00137 2.67152 D21 -0.54776 0.00013 0.00112 0.00620 0.00735 -0.54041 D22 3.08169 0.00006 0.00055 0.00387 0.00442 3.08611 D23 0.01746 0.00002 -0.00061 -0.00059 -0.00119 0.01627 D24 -0.03656 0.00003 0.00263 -0.00162 0.00101 -0.03555 D25 -3.10079 -0.00001 0.00147 -0.00608 -0.00460 -3.10539 D26 -0.18896 -0.00010 0.00037 -0.00877 -0.00839 -0.19735 D27 2.92984 -0.00006 -0.00178 -0.00328 -0.00507 2.92477 D28 2.92969 -0.00006 -0.00164 -0.00335 -0.00499 2.92470 D29 -0.23469 -0.00002 -0.00379 0.00215 -0.00166 -0.23636 D30 -0.03671 0.00003 0.00265 -0.00148 0.00116 -0.03555 D31 -3.10067 -0.00001 0.00145 -0.00616 -0.00471 -3.10538 D32 3.08169 0.00006 0.00042 0.00407 0.00449 3.08618 D33 0.01772 0.00002 -0.00078 -0.00061 -0.00138 0.01634 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.007531 0.001800 NO RMS Displacement 0.002651 0.001200 NO Predicted change in Energy=-7.109582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203048 -0.738123 0.223826 2 6 0 -1.204841 0.735273 -0.223492 3 1 0 -2.043303 -1.269488 -0.238190 4 1 0 -1.371299 -0.793190 1.312946 5 1 0 -1.373433 0.789937 -1.312578 6 1 0 -2.046264 1.264643 0.238690 7 6 0 1.253376 -0.722537 -0.117104 8 1 0 2.204284 -1.220551 -0.293142 9 6 0 0.107504 -1.423458 -0.092127 10 1 0 0.112740 -2.502259 -0.232423 11 6 0 1.251687 0.725498 0.116918 12 1 0 2.201446 1.225748 0.292818 13 6 0 0.104154 1.423707 0.092181 14 1 0 0.106866 2.502518 0.232471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539803 0.000000 3 H 1.096282 2.173085 0.000000 4 H 1.103414 2.173602 1.756266 0.000000 5 H 2.173599 1.103413 2.417492 3.065888 0.000000 6 H 2.173087 1.096283 2.578612 2.417495 1.756268 7 C 2.480020 2.859957 3.343937 2.989808 3.258352 8 H 3.479929 3.930932 4.248225 3.942962 4.228637 9 C 1.512301 2.529747 2.161252 2.135023 2.929469 10 H 2.247584 3.495384 2.483603 2.740703 3.770145 11 C 2.859955 2.480020 3.868208 3.258367 2.989793 12 H 3.930920 3.479932 4.952380 4.228626 3.942967 13 C 2.529746 1.512302 3.460349 2.929481 2.135011 14 H 3.495383 2.247583 4.367239 3.770158 2.740692 6 7 8 9 10 6 H 0.000000 7 C 3.868216 0.000000 8 H 4.952392 1.087765 0.000000 9 C 3.460352 1.343480 2.116144 0.000000 10 H 4.367241 2.117016 2.453776 1.087898 0.000000 11 C 3.343947 1.466824 2.205152 2.443536 3.440589 12 H 4.248233 2.205150 2.515499 3.398686 4.305415 13 C 2.161264 2.443537 3.398694 2.853125 3.939371 14 H 2.483614 3.440591 4.305423 3.939371 5.026325 11 12 13 14 11 C 0.000000 12 H 1.087765 0.000000 13 C 1.343480 2.116147 0.000000 14 H 2.117018 2.453783 1.087898 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 -1.195820 -0.732264 0.237948 2 6 0 -1.195890 0.732154 -0.237943 3 1 0 -2.036630 -1.271561 -0.213751 4 1 0 -1.364246 -0.765946 1.327911 5 1 0 -1.364307 0.765816 -1.327907 6 1 0 -2.036759 1.271368 0.213749 7 6 0 1.260657 -0.726098 -0.102910 8 1 0 2.211016 -1.228520 -0.269108 9 6 0 0.113986 -1.425100 -0.064450 10 1 0 0.118011 -2.506431 -0.183736 11 6 0 1.260589 0.726216 0.102903 12 1 0 2.210898 1.228714 0.269160 13 6 0 0.113853 1.425112 0.064445 14 1 0 0.117776 2.506444 0.183726 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545971 5.0394968 2.6722427 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 218.5396337153 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:\Computational lab\Y3 Transition States\Exercise 2\cyclohexadiene_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 -0.000002 -0.000122 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418910128 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 0.000101058 0.000004168 -0.000044123 2 6 0.000102353 -0.000004637 0.000042176 3 1 -0.000018323 -0.000076885 -0.000016331 4 1 -0.000015182 -0.000014789 0.000132130 5 1 -0.000016932 0.000014429 -0.000133070 6 1 -0.000016962 0.000077215 0.000016273 7 6 -0.000160863 -0.000289936 -0.000130761 8 1 0.000051232 0.000110925 -0.000011730 9 6 0.000190070 0.000105737 0.000035576 10 1 -0.000148315 0.000002623 0.000012181 11 6 -0.000161990 0.000289248 0.000134970 12 1 0.000051522 -0.000109951 0.000008595 13 6 0.000190391 -0.000105079 -0.000034745 14 1 -0.000148060 -0.000003068 -0.000011140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289936 RMS 0.000109100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150972 RMS 0.000063759 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= -1.16D-05 DEPred=-7.11D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 1.3324D+00 7.3887D-02 Trust test= 1.63D+00 RLast= 2.46D-02 DXMaxT set to 7.92D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01979 Eigenvalues --- 0.02219 0.02345 0.03810 0.04203 0.05462 Eigenvalues --- 0.06007 0.09201 0.09330 0.09674 0.12029 Eigenvalues --- 0.12779 0.15956 0.15980 0.15998 0.20518 Eigenvalues --- 0.20949 0.21999 0.28064 0.30976 0.31618 Eigenvalues --- 0.32374 0.32408 0.32901 0.33343 0.35143 Eigenvalues --- 0.35144 0.35175 0.35213 0.37287 0.53663 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.13689430D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13449 0.01898 -0.33017 0.17670 Iteration 1 RMS(Cart)= 0.00222542 RMS(Int)= 0.00001994 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00001981 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90981 0.00005 0.00007 -0.00020 -0.00010 2.90971 R2 2.07167 0.00006 0.00035 -0.00018 0.00017 2.07184 R3 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R4 2.85784 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R5 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R6 2.07168 0.00006 0.00035 -0.00018 0.00017 2.07184 R7 2.85784 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R8 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R9 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R10 2.77190 0.00014 0.00015 0.00036 0.00049 2.77239 R11 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05580 R12 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R13 2.53881 -0.00012 0.00004 -0.00027 -0.00024 2.53857 R14 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 A1 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A2 1.91168 0.00001 -0.00048 0.00052 0.00003 1.91171 A3 1.95406 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A4 1.84930 -0.00001 0.00011 -0.00001 0.00012 1.84942 A5 1.93533 -0.00005 -0.00013 -0.00022 -0.00038 1.93495 A6 1.89203 0.00001 0.00016 0.00027 0.00043 1.89246 A7 1.91167 0.00001 -0.00047 0.00052 0.00004 1.91171 A8 1.91822 0.00004 0.00073 -0.00017 0.00053 1.91875 A9 1.95405 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A10 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 A11 1.89202 0.00001 0.00018 0.00027 0.00044 1.89246 A12 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93495 A13 2.10569 0.00013 0.00085 0.00041 0.00125 2.10694 A14 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A15 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A16 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A17 2.07202 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 A18 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A19 2.07007 -0.00012 -0.00068 -0.00026 -0.00094 2.06913 A20 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A21 2.10570 0.00013 0.00085 0.00041 0.00125 2.10694 A22 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A23 2.07202 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 A24 2.10698 0.00015 0.00130 0.00015 0.00143 2.10840 D1 -0.79132 0.00001 -0.00269 -0.00025 -0.00295 -0.79426 D2 1.23362 0.00003 -0.00241 -0.00006 -0.00249 1.23113 D3 -2.89060 -0.00001 -0.00236 -0.00072 -0.00309 -2.89369 D4 -2.81625 -0.00001 -0.00298 -0.00045 -0.00341 -2.81966 D5 -0.79131 0.00001 -0.00270 -0.00026 -0.00295 -0.79426 D6 1.36765 -0.00003 -0.00264 -0.00091 -0.00355 1.36410 D7 1.36763 -0.00003 -0.00262 -0.00091 -0.00353 1.36410 D8 -2.89062 -0.00001 -0.00233 -0.00072 -0.00307 -2.89368 D9 -0.73165 -0.00005 -0.00228 -0.00137 -0.00366 -0.73532 D10 0.52221 0.00001 0.00089 0.00098 0.00187 0.52408 D11 -2.68972 0.00002 0.00239 0.00108 0.00346 -2.68626 D12 2.67151 0.00002 0.00144 0.00034 0.00180 2.67331 D13 -0.54042 0.00003 0.00294 0.00044 0.00339 -0.53703 D14 -1.58851 -0.00001 0.00161 0.00037 0.00198 -1.58654 D15 1.48274 0.00000 0.00311 0.00047 0.00357 1.48631 D16 0.52220 0.00001 0.00086 0.00101 0.00187 0.52407 D17 -2.68973 0.00002 0.00241 0.00106 0.00347 -2.68626 D18 -1.58850 -0.00001 0.00157 0.00040 0.00196 -1.58654 D19 1.48275 0.00000 0.00312 0.00045 0.00356 1.48631 D20 2.67152 0.00002 0.00140 0.00037 0.00179 2.67330 D21 -0.54041 0.00003 0.00295 0.00043 0.00339 -0.53703 D22 3.08611 0.00000 0.00086 0.00027 0.00112 3.08723 D23 0.01627 0.00000 -0.00059 0.00018 -0.00040 0.01587 D24 -0.03555 0.00003 0.00169 0.00007 0.00176 -0.03380 D25 -3.10539 0.00003 0.00024 -0.00001 0.00023 -3.10516 D26 -0.19735 -0.00001 -0.00150 -0.00106 -0.00256 -0.19991 D27 2.92477 -0.00004 -0.00239 -0.00083 -0.00323 2.92154 D28 2.92470 -0.00004 -0.00229 -0.00086 -0.00315 2.92155 D29 -0.23636 -0.00007 -0.00318 -0.00063 -0.00382 -0.24018 D30 -0.03555 0.00003 0.00172 0.00004 0.00176 -0.03379 D31 -3.10538 0.00003 0.00022 0.00000 0.00022 -3.10516 D32 3.08618 0.00000 0.00078 0.00027 0.00105 3.08723 D33 0.01634 0.00000 -0.00072 0.00023 -0.00049 0.01586 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006439 0.001800 NO RMS Displacement 0.002226 0.001200 NO Predicted change in Energy=-1.687939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202571 -0.737713 0.225080 2 6 0 -1.204359 0.734861 -0.224755 3 1 0 -2.043475 -1.270101 -0.234788 4 1 0 -1.369112 -0.790870 1.314848 5 1 0 -1.371243 0.787624 -1.314489 6 1 0 -2.046427 1.265258 0.235282 7 6 0 1.253033 -0.722463 -0.118365 8 1 0 2.204300 -1.219066 -0.296395 9 6 0 0.107315 -1.423359 -0.092363 10 1 0 0.110753 -2.501957 -0.234124 11 6 0 1.251343 0.725420 0.118204 12 1 0 2.201468 1.224273 0.296043 13 6 0 0.103965 1.423603 0.092427 14 1 0 0.104878 2.502207 0.234190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539750 0.000000 3 H 1.096373 2.173497 0.000000 4 H 1.103701 2.173793 1.756644 0.000000 5 H 2.173794 1.103701 2.419067 3.066767 0.000000 6 H 2.173497 1.096373 2.578569 2.419066 1.756644 7 C 2.479552 2.859001 3.343714 2.989050 3.255442 8 H 3.480002 3.929621 4.248529 3.943188 4.224670 9 C 1.512178 2.529017 2.160942 2.135444 2.927145 10 H 2.246830 3.493794 2.481566 2.741739 3.766278 11 C 2.859000 2.479553 3.868143 3.255438 2.989053 12 H 3.929620 3.480002 4.952093 4.224667 3.943190 13 C 2.529017 1.512178 3.460435 2.927142 2.135444 14 H 3.493793 2.246829 4.366425 3.766274 2.741739 6 7 8 9 10 6 H 0.000000 7 C 3.868143 0.000000 8 H 4.952093 1.087759 0.000000 9 C 3.460436 1.343354 2.116769 0.000000 10 H 4.366426 2.117736 2.456141 1.087880 0.000000 11 C 3.343713 1.467084 2.204778 2.443438 3.441082 12 H 4.248528 2.204778 2.514140 3.397984 4.305458 13 C 2.160942 2.443438 3.397983 2.852955 3.939126 14 H 2.481563 3.441083 4.305458 3.939125 5.026033 11 12 13 14 11 C 0.000000 12 H 1.087759 0.000000 13 C 1.343354 2.116769 0.000000 14 H 2.117736 2.456141 1.087880 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 -1.195353 -0.731718 0.239421 2 6 0 -1.195375 0.731683 -0.239421 3 1 0 -2.036832 -1.272106 -0.209942 4 1 0 -1.362063 -0.763139 1.330006 5 1 0 -1.362089 0.763100 -1.330005 6 1 0 -2.036868 1.272047 0.209945 7 6 0 1.260302 -0.726120 -0.103958 8 1 0 2.211006 -1.227252 -0.272025 9 6 0 0.113764 -1.425028 -0.064254 10 1 0 0.115955 -2.506220 -0.184677 11 6 0 1.260280 0.726156 0.103959 12 1 0 2.210970 1.227317 0.272023 13 6 0 0.113722 1.425031 0.064252 14 1 0 0.115880 2.506223 0.184678 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548275 5.0408707 2.6736363 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 218.5575818328 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:\Computational lab\Y3 Transition States\Exercise 2\cyclohexadiene_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 0.000000 0.000016 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911809 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 -0.000044881 0.000043899 0.000053316 2 6 -0.000044692 -0.000043909 -0.000053177 3 1 0.000006924 -0.000006527 0.000005591 4 1 0.000010005 0.000001267 -0.000033784 5 1 0.000010047 -0.000001299 0.000033712 6 1 0.000006921 0.000006396 -0.000005643 7 6 -0.000029702 -0.000091547 -0.000010167 8 1 0.000004221 0.000007479 -0.000001861 9 6 0.000053570 -0.000003336 -0.000023282 10 1 -0.000000148 -0.000007326 0.000005596 11 6 -0.000030075 0.000091644 0.000009703 12 1 0.000004213 -0.000007516 0.000002066 13 6 0.000053666 0.000003343 0.000023729 14 1 -0.000000070 0.000007434 -0.000005799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091644 RMS 0.000031710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070109 RMS 0.000013933 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= -1.68D-06 DEPred=-1.69D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.3324D+00 4.7569D-02 Trust test= 9.96D-01 RLast= 1.59D-02 DXMaxT set to 7.92D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01334 0.01634 0.01975 Eigenvalues --- 0.02235 0.02346 0.03814 0.04223 0.05462 Eigenvalues --- 0.05997 0.09002 0.09324 0.09572 0.12025 Eigenvalues --- 0.12295 0.15958 0.15988 0.15998 0.20508 Eigenvalues --- 0.20936 0.21999 0.28045 0.30974 0.31649 Eigenvalues --- 0.32374 0.32901 0.32981 0.33235 0.35142 Eigenvalues --- 0.35143 0.35175 0.35214 0.38130 0.53659 Eigenvalues --- 0.55695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.63235094D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25822 -0.28967 0.01527 0.05258 -0.03639 Iteration 1 RMS(Cart)= 0.00075806 RMS(Int)= 0.00000652 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R2 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 R3 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R4 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R5 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R6 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R8 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R9 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R10 2.77239 0.00007 0.00003 0.00018 0.00022 2.77261 R11 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R12 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R13 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A2 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A3 1.95337 0.00000 -0.00026 0.00002 -0.00026 1.95311 A4 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A5 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A6 1.89246 0.00000 0.00006 -0.00002 0.00004 1.89250 A7 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A8 1.91875 0.00001 0.00002 0.00013 0.00015 1.91890 A9 1.95337 0.00000 -0.00026 0.00002 -0.00026 1.95311 A10 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A11 1.89246 0.00000 0.00006 -0.00002 0.00004 1.89250 A12 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A13 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A14 2.06913 -0.00001 -0.00002 -0.00004 -0.00006 2.06906 A15 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A16 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A17 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A18 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A19 2.06913 -0.00001 -0.00002 -0.00004 -0.00007 2.06906 A20 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A21 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A24 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 D1 -0.79426 0.00000 -0.00132 -0.00024 -0.00157 -0.79583 D2 1.23113 0.00000 -0.00115 -0.00022 -0.00136 1.22977 D3 -2.89369 0.00000 -0.00127 -0.00016 -0.00143 -2.89512 D4 -2.81966 0.00000 -0.00150 -0.00027 -0.00177 -2.82143 D5 -0.79426 0.00000 -0.00132 -0.00025 -0.00157 -0.79583 D6 1.36410 -0.00001 -0.00145 -0.00019 -0.00164 1.36247 D7 1.36410 -0.00001 -0.00145 -0.00019 -0.00164 1.36247 D8 -2.89368 0.00000 -0.00127 -0.00017 -0.00144 -2.89512 D9 -0.73532 -0.00001 -0.00140 -0.00011 -0.00151 -0.73683 D10 0.52408 0.00000 0.00094 0.00008 0.00102 0.52510 D11 -2.68626 0.00000 0.00102 -0.00007 0.00094 -2.68532 D12 2.67331 0.00001 0.00081 0.00023 0.00103 2.67434 D13 -0.53703 0.00000 0.00088 0.00008 0.00095 -0.53608 D14 -1.58654 0.00000 0.00098 0.00020 0.00118 -1.58536 D15 1.48631 0.00000 0.00105 0.00005 0.00110 1.48741 D16 0.52407 0.00000 0.00095 0.00007 0.00102 0.52509 D17 -2.68626 0.00000 0.00101 -0.00007 0.00094 -2.68532 D18 -1.58654 0.00000 0.00099 0.00019 0.00118 -1.58536 D19 1.48631 0.00000 0.00105 0.00005 0.00110 1.48742 D20 2.67330 0.00001 0.00082 0.00022 0.00103 2.67434 D21 -0.53703 0.00000 0.00087 0.00008 0.00095 -0.53607 D22 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D23 0.01587 0.00000 -0.00001 0.00015 0.00014 0.01601 D24 -0.03380 0.00000 0.00009 -0.00005 0.00004 -0.03376 D25 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D26 -0.19991 0.00000 -0.00061 -0.00005 -0.00067 -0.20058 D27 2.92154 0.00000 -0.00064 0.00000 -0.00064 2.92091 D28 2.92155 0.00000 -0.00064 -0.00001 -0.00064 2.92091 D29 -0.24018 0.00000 -0.00066 0.00005 -0.00061 -0.24079 D30 -0.03379 0.00000 0.00008 -0.00005 0.00004 -0.03376 D31 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D32 3.08723 0.00000 0.00006 0.00001 0.00006 3.08729 D33 0.01586 0.00000 0.00000 0.00015 0.00015 0.01600 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002537 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-4.921072D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202526 -0.737544 0.225490 2 6 0 -1.204313 0.734692 -0.225164 3 1 0 -2.043785 -1.270169 -0.233445 4 1 0 -1.368153 -0.790010 1.315378 5 1 0 -1.370282 0.786766 -1.315018 6 1 0 -2.046738 1.265325 0.233940 7 6 0 1.252885 -0.722465 -0.118715 8 1 0 2.204155 -1.218872 -0.297283 9 6 0 0.107184 -1.423355 -0.092679 10 1 0 0.110481 -2.501911 -0.234823 11 6 0 1.251195 0.725422 0.118553 12 1 0 2.201324 1.224079 0.296933 13 6 0 0.103835 1.423600 0.092743 14 1 0 0.104607 2.502161 0.234887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 H 1.096371 2.173534 0.000000 4 H 1.103649 2.173667 1.756668 0.000000 5 H 2.173667 1.103649 2.419584 3.066791 0.000000 6 H 2.173534 1.096371 2.578214 2.419583 1.756668 7 C 2.479464 2.858751 3.343826 2.988482 3.254216 8 H 3.480006 3.929283 4.248730 3.942840 4.223147 9 C 1.512253 2.528783 2.161007 2.135503 2.926031 10 H 2.246968 3.493476 2.481542 2.742277 3.764954 11 C 2.858750 2.479465 3.868227 3.254214 2.988483 12 H 3.929282 3.480006 4.952123 4.223145 3.942842 13 C 2.528783 1.512253 3.460500 2.926030 2.135502 14 H 3.493476 2.246968 4.366394 3.764953 2.742278 6 7 8 9 10 6 H 0.000000 7 C 3.868227 0.000000 8 H 4.952123 1.087760 0.000000 9 C 3.460500 1.343337 2.116828 0.000000 10 H 4.366394 2.117781 2.456331 1.087887 0.000000 11 C 3.343826 1.467200 2.204843 2.443486 3.441190 12 H 4.248729 2.204843 2.514182 3.397959 4.305507 13 C 2.161007 2.443486 3.397959 2.852989 3.939160 14 H 2.481542 3.441190 4.305507 3.939160 5.026072 11 12 13 14 11 C 0.000000 12 H 1.087760 0.000000 13 C 1.343337 2.116828 0.000000 14 H 2.117781 2.456331 1.087887 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 -1.195262 -0.731486 0.239954 2 6 0 -1.195268 0.731477 -0.239954 3 1 0 -2.037103 -1.272161 -0.208377 4 1 0 -1.361060 -0.762023 1.330651 5 1 0 -1.361067 0.762013 -1.330650 6 1 0 -2.037113 1.272146 0.208379 7 6 0 1.260199 -0.726160 -0.104181 8 1 0 2.210901 -1.227148 -0.272703 9 6 0 0.113670 -1.425043 -0.064321 10 1 0 0.115708 -2.506221 -0.184939 11 6 0 1.260193 0.726169 0.104181 12 1 0 2.210892 1.227164 0.272704 13 6 0 0.113660 1.425044 0.064320 14 1 0 0.115690 2.506222 0.184939 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411539 2.6739983 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 218.5609247851 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:\Computational lab\Y3 Transition States\Exercise 2\cyclohexadiene_optfreq_631G(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000000 0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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=0.25D-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 -0.000018165 0.000010349 0.000007046 2 6 -0.000018097 -0.000010361 -0.000007181 3 1 0.000005436 0.000000618 0.000000961 4 1 0.000001409 -0.000002039 -0.000004172 5 1 0.000001356 0.000002001 0.000004144 6 1 0.000005486 -0.000000568 -0.000000970 7 6 -0.000007621 -0.000016281 -0.000001048 8 1 0.000001255 0.000001964 0.000001812 9 6 0.000016419 -0.000000141 0.000001164 10 1 0.000001288 0.000000263 0.000003060 11 6 -0.000007709 0.000016311 0.000000950 12 1 0.000001272 -0.000001959 -0.000001844 13 6 0.000016373 0.000000117 -0.000000761 14 1 0.000001298 -0.000000274 -0.000003163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018165 RMS 0.000007420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012216 RMS 0.000003180 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= -6.35D-08 DEPred=-4.92D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.07D-03 DXMaxT set to 7.92D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01963 Eigenvalues --- 0.02266 0.02346 0.03815 0.04199 0.05462 Eigenvalues --- 0.06013 0.08885 0.09322 0.09404 0.12022 Eigenvalues --- 0.12102 0.15935 0.15958 0.15998 0.20503 Eigenvalues --- 0.20970 0.21999 0.28024 0.30974 0.31329 Eigenvalues --- 0.32315 0.32374 0.32901 0.33379 0.35015 Eigenvalues --- 0.35143 0.35163 0.35175 0.35428 0.53658 Eigenvalues --- 0.54544 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: 1.07143 -0.08366 0.00855 -0.00351 0.00719 Iteration 1 RMS(Cart)= 0.00021109 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R2 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R3 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R4 2.85774 0.00001 0.00002 0.00002 0.00004 2.85778 R5 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R6 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R7 2.85774 0.00001 0.00002 0.00002 0.00004 2.85778 R8 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R9 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R10 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R11 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R12 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R13 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A2 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A3 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A4 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A5 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A6 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A7 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A8 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A9 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A10 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A13 2.10707 0.00000 0.00000 0.00001 0.00002 2.10709 A14 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A15 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A16 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A17 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A18 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A19 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A20 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A21 2.10707 0.00000 0.00000 0.00001 0.00002 2.10709 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A24 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 D1 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79537 D2 1.22977 0.00000 0.00041 0.00005 0.00046 1.23023 D3 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D4 -2.82143 0.00000 0.00049 -0.00003 0.00046 -2.82096 D5 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79537 D6 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D7 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D8 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D9 -0.73683 0.00000 0.00037 0.00002 0.00040 -0.73643 D10 0.52510 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D11 -2.68532 0.00000 -0.00029 0.00003 -0.00026 -2.68558 D12 2.67434 0.00000 -0.00026 -0.00003 -0.00028 2.67406 D13 -0.53608 0.00000 -0.00030 0.00002 -0.00027 -0.53635 D14 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D15 1.48741 0.00000 -0.00037 0.00002 -0.00034 1.48707 D16 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D17 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D18 -1.58536 0.00000 -0.00033 -0.00002 -0.00034 -1.58570 D19 1.48742 0.00000 -0.00037 0.00002 -0.00034 1.48707 D20 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D21 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D22 3.08729 0.00000 -0.00001 0.00002 0.00001 3.08730 D23 0.01601 0.00000 0.00003 -0.00003 0.00000 0.01601 D24 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D25 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D26 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D27 2.92091 0.00000 0.00016 -0.00002 0.00014 2.92105 D28 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D29 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D30 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D31 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D32 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D33 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.734073D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5123 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1036 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5123 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0878 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3433 -DE/DX = 0.0 ! ! R10 R(7,11) 1.4672 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3433 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.9451 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.9048 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.9697 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.8645 -DE/DX = 0.0 ! ! A6 A(4,1,9) 108.4324 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.5317 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.9451 -DE/DX = 0.0 ! ! A9 A(1,2,13) 111.9048 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.9697 -DE/DX = 0.0 ! ! A11 A(5,2,13) 108.4323 -DE/DX = 0.0 ! ! A12 A(6,2,13) 110.8645 -DE/DX = 0.0 ! ! A13 A(8,7,9) 120.7261 -DE/DX = 0.0 ! ! A14 A(8,7,11) 118.5486 -DE/DX = 0.0 ! ! A15 A(9,7,11) 120.7151 -DE/DX = 0.0 ! ! A16 A(1,9,7) 120.4049 -DE/DX = 0.0 ! ! A17 A(1,9,10) 118.6676 -DE/DX = 0.0 ! ! A18 A(7,9,10) 120.8079 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.5486 -DE/DX = 0.0 ! ! A20 A(7,11,13) 120.7151 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.7261 -DE/DX = 0.0 ! ! A22 A(2,13,11) 120.405 -DE/DX = 0.0 ! ! A23 A(2,13,14) 118.6676 -DE/DX = 0.0 ! ! A24 A(11,13,14) 120.8079 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -45.5976 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 70.4606 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -165.8782 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -161.6558 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -45.5976 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 78.0636 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) 78.0636 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -165.8782 -DE/DX = 0.0 ! ! D9 D(9,1,2,13) -42.217 -DE/DX = 0.0 ! ! D10 D(2,1,9,7) 30.0858 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -153.8575 -DE/DX = 0.0 ! ! D12 D(3,1,9,7) 153.2283 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) -30.7149 -DE/DX = 0.0 ! ! D14 D(4,1,9,7) -90.8342 -DE/DX = 0.0 ! ! D15 D(4,1,9,10) 85.2225 -DE/DX = 0.0 ! ! D16 D(1,2,13,11) 30.0856 -DE/DX = 0.0 ! ! D17 D(1,2,13,14) -153.8574 -DE/DX = 0.0 ! ! D18 D(5,2,13,11) -90.8344 -DE/DX = 0.0 ! ! D19 D(5,2,13,14) 85.2226 -DE/DX = 0.0 ! ! D20 D(6,2,13,11) 153.2281 -DE/DX = 0.0 ! ! D21 D(6,2,13,14) -30.7148 -DE/DX = 0.0 ! ! D22 D(8,7,9,1) 176.8887 -DE/DX = 0.0 ! ! D23 D(8,7,9,10) 0.9171 -DE/DX = 0.0 ! ! D24 D(11,7,9,1) -1.9343 -DE/DX = 0.0 ! ! D25 D(11,7,9,10) -177.9058 -DE/DX = 0.0 ! ! D26 D(8,7,11,12) -11.4924 -DE/DX = 0.0 ! ! D27 D(8,7,11,13) 167.3557 -DE/DX = 0.0 ! ! D28 D(9,7,11,12) 167.3557 -DE/DX = 0.0 ! ! D29 D(9,7,11,13) -13.7962 -DE/DX = 0.0 ! ! D30 D(7,11,13,2) -1.9341 -DE/DX = 0.0 ! ! D31 D(7,11,13,14) -177.9059 -DE/DX = 0.0 ! ! D32 D(12,11,13,2) 176.8889 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) 0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202526 -0.737544 0.225490 2 6 0 -1.204313 0.734692 -0.225164 3 1 0 -2.043785 -1.270169 -0.233445 4 1 0 -1.368153 -0.790010 1.315378 5 1 0 -1.370282 0.786766 -1.315018 6 1 0 -2.046738 1.265325 0.233940 7 6 0 1.252885 -0.722465 -0.118715 8 1 0 2.204155 -1.218872 -0.297283 9 6 0 0.107184 -1.423355 -0.092679 10 1 0 0.110481 -2.501911 -0.234823 11 6 0 1.251195 0.725422 0.118553 12 1 0 2.201324 1.224079 0.296933 13 6 0 0.103835 1.423600 0.092743 14 1 0 0.104607 2.502161 0.234887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 H 1.096371 2.173534 0.000000 4 H 1.103649 2.173667 1.756668 0.000000 5 H 2.173667 1.103649 2.419584 3.066791 0.000000 6 H 2.173534 1.096371 2.578214 2.419583 1.756668 7 C 2.479464 2.858751 3.343826 2.988482 3.254216 8 H 3.480006 3.929283 4.248730 3.942840 4.223147 9 C 1.512253 2.528783 2.161007 2.135503 2.926031 10 H 2.246968 3.493476 2.481542 2.742277 3.764954 11 C 2.858750 2.479465 3.868227 3.254214 2.988483 12 H 3.929282 3.480006 4.952123 4.223145 3.942842 13 C 2.528783 1.512253 3.460500 2.926030 2.135502 14 H 3.493476 2.246968 4.366394 3.764953 2.742278 6 7 8 9 10 6 H 0.000000 7 C 3.868227 0.000000 8 H 4.952123 1.087760 0.000000 9 C 3.460500 1.343337 2.116828 0.000000 10 H 4.366394 2.117781 2.456331 1.087887 0.000000 11 C 3.343826 1.467200 2.204843 2.443486 3.441190 12 H 4.248729 2.204843 2.514182 3.397959 4.305507 13 C 2.161007 2.443486 3.397959 2.852989 3.939160 14 H 2.481542 3.441190 4.305507 3.939160 5.026072 11 12 13 14 11 C 0.000000 12 H 1.087760 0.000000 13 C 1.343337 2.116828 0.000000 14 H 2.117781 2.456331 1.087887 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 -1.195262 -0.731486 0.239954 2 6 0 -1.195268 0.731477 -0.239954 3 1 0 -2.037103 -1.272161 -0.208377 4 1 0 -1.361060 -0.762023 1.330651 5 1 0 -1.361067 0.762013 -1.330650 6 1 0 -2.037113 1.272146 0.208379 7 6 0 1.260199 -0.726160 -0.104181 8 1 0 2.210901 -1.227148 -0.272703 9 6 0 0.113670 -1.425043 -0.064321 10 1 0 0.115708 -2.506221 -0.184939 11 6 0 1.260193 0.726169 0.104181 12 1 0 2.210892 1.227164 0.272704 13 6 0 0.113660 1.425044 0.064320 14 1 0 0.115690 2.506222 0.184939 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411539 2.6739983 ********************************************************************** 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 -- -0.01710 0.08742 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 0.48783 0.53098 0.55217 0.58233 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 0.70171 0.70186 -0.02270 -0.02502 0.00257 2 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 3 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 4 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 5 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 6 3S -0.01091 -0.01836 0.00279 0.00303 -0.00067 7 3PX -0.00104 -0.00116 0.00163 0.00117 -0.00021 8 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 9 3PZ -0.00020 0.00101 0.00015 -0.00065 0.00015 10 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 11 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 12 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 13 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 14 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 15 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 16 2 C 1S 0.70176 -0.70182 -0.02290 0.02485 0.00257 17 2S 0.03531 -0.03572 -0.00138 0.00124 0.00008 18 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 19 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 20 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 21 3S -0.01091 0.01836 0.00281 -0.00301 -0.00067 22 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 23 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 24 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 25 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 26 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 27 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 28 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 29 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 30 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 31 3 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 32 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 33 4 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 34 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 35 5 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 36 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 37 6 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 38 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 39 7 C 1S 0.00112 0.00184 0.11334 0.10195 0.69262 40 2S -0.00011 0.00020 0.00514 0.00472 0.03442 41 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 42 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 43 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 44 3S 0.00037 -0.00226 0.00253 0.00300 -0.00823 45 3PX -0.00016 0.00101 -0.00164 -0.00203 0.00130 46 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 47 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 48 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 49 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 50 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -0.00677 51 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 52 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 53 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 54 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 55 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 56 9 C 1S 0.02271 0.02480 0.68960 0.69685 -0.11409 57 2S 0.00084 0.00113 0.03430 0.03467 -0.00615 58 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 59 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 60 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 61 3S 0.00313 0.00423 -0.01045 -0.01077 0.00523 62 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 63 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00154 64 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 65 4XX -0.00050 -0.00047 -0.00635 -0.00649 0.00087 66 4YY -0.00030 -0.00034 -0.00644 -0.00650 0.00094 67 4ZZ -0.00041 -0.00031 -0.00662 -0.00668 0.00096 68 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 69 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 70 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 71 10 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 72 2S 0.00037 0.00020 0.00095 0.00110 0.00008 73 11 C 1S 0.00112 -0.00184 0.11413 -0.10106 0.69262 74 2S -0.00011 -0.00020 0.00518 -0.00468 0.03442 75 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 76 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 77 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 78 3S 0.00037 0.00226 0.00255 -0.00298 -0.00823 79 3PX -0.00016 -0.00101 -0.00166 0.00202 0.00130 80 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 81 3PZ 0.00002 -0.00014 -0.00023 0.00017 0.00014 82 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 83 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 84 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 85 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 86 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 87 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 88 12 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 89 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 90 13 C 1S 0.02271 -0.02480 0.69503 -0.69144 -0.11409 91 2S 0.00084 -0.00113 0.03457 -0.03440 -0.00615 92 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 93 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 94 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 95 3S 0.00313 -0.00423 -0.01053 0.01068 0.00523 96 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 97 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 98 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 99 4XX -0.00050 0.00047 -0.00641 0.00644 0.00087 100 4YY -0.00030 0.00034 -0.00649 0.00645 0.00094 101 4ZZ -0.00041 0.00031 -0.00667 0.00663 0.00096 102 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 103 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 104 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 105 14 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 106 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 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 0.00186 -0.08894 -0.11096 -0.06272 -0.10245 2 2S 0.00027 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-0.00690 0.00975 23 3PY -0.00038 -0.00474 -0.00567 -0.01380 -0.03514 24 3PZ 0.00051 -0.00131 0.00140 0.00217 0.01682 25 4XX -0.00009 0.00171 -0.00510 -0.00599 -0.00011 26 4YY -0.00005 0.00109 0.00325 0.00634 0.01019 27 4ZZ -0.00003 -0.00287 0.00019 0.00083 -0.00339 28 4XY 0.00000 0.00029 -0.00218 -0.00385 0.00312 29 4XZ 0.00002 0.00126 -0.00145 -0.00135 0.00163 30 4YZ -0.00004 -0.00109 -0.00195 -0.00305 -0.00532 31 3 H 1S 0.00007 0.04002 0.07234 0.03993 0.09785 32 2S 0.00016 0.00579 0.01531 0.00892 0.03809 33 4 H 1S 0.00009 0.04333 0.06717 0.03748 0.09614 34 2S -0.00010 0.00153 0.01503 0.00566 0.03500 35 5 H 1S -0.00009 0.04333 0.06717 -0.03748 -0.09614 36 2S 0.00010 0.00153 0.01503 -0.00566 -0.03500 37 6 H 1S -0.00007 0.04002 0.07234 -0.03993 -0.09785 38 2S -0.00016 0.00579 0.01531 -0.00892 -0.03809 39 7 C 1S 0.69476 -0.09472 0.10589 -0.07315 0.07804 40 2S 0.03505 0.18077 -0.20690 0.14546 -0.15889 41 2PX -0.00018 -0.05350 -0.00091 -0.06342 0.00987 42 2PY 0.00030 0.02014 -0.03760 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0.00844 97 3PY 0.00003 -0.00019 0.00724 0.00220 0.00192 98 3PZ -0.00014 0.05095 -0.00004 0.00023 -0.00015 99 4XX 0.00236 0.00001 0.00209 -0.00068 0.00089 100 4YY -0.00040 0.00000 -0.00117 0.00005 -0.00057 101 4ZZ -0.00024 0.00000 -0.00066 -0.00046 -0.00019 102 4XY -0.00004 0.00001 0.00050 0.00005 -0.00005 103 4XZ 0.00000 0.00206 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00062 0.00000 0.00000 0.00000 105 14 H 1S -0.00054 0.00000 -0.00315 -0.00047 -0.00079 106 2S -0.00776 -0.00004 -0.00960 -0.00217 -0.00606 81 82 83 84 85 81 3PZ 0.15737 82 4XX 0.00000 0.00132 83 4YY 0.00000 -0.00024 0.00129 84 4ZZ 0.00000 -0.00001 0.00008 0.00088 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00134 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00098 0.00399 -0.00096 -0.00072 0.00300 89 2S 0.00077 0.00420 -0.00167 -0.00070 0.00068 90 13 C 1S 0.00001 -0.00012 0.00001 0.00000 -0.00020 91 2S 0.00000 0.00151 -0.00050 -0.00044 0.00176 92 2PX 0.00025 -0.00122 -0.00049 -0.00066 0.00215 93 2PY -0.00014 0.00247 -0.00045 -0.00030 -0.00005 94 2PZ 0.05095 0.00001 0.00000 0.00000 0.00001 95 3S -0.00031 0.00097 -0.00057 -0.00084 0.00085 96 3PX 0.00032 -0.00043 -0.00048 -0.00042 0.00009 97 3PY -0.00021 0.00054 -0.00064 -0.00031 -0.00002 98 3PZ 0.08675 0.00002 -0.00002 0.00000 0.00000 99 4XX 0.00003 0.00017 -0.00019 -0.00003 -0.00017 100 4YY 0.00000 -0.00024 0.00006 0.00001 0.00002 101 4ZZ -0.00001 -0.00002 0.00000 0.00002 -0.00004 102 4XY 0.00000 -0.00012 0.00000 -0.00004 0.00004 103 4XZ 0.00128 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00035 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 -0.00003 0.00011 0.00000 0.00006 106 2S -0.00003 -0.00068 0.00110 0.00009 0.00016 86 87 88 89 90 86 4XZ 0.00045 87 4YZ 0.00000 0.00063 88 12 H 1S 0.00030 0.00006 0.21739 89 2S 0.00006 0.00001 0.11592 0.16574 90 13 C 1S 0.00000 0.00000 0.00000 0.00026 2.05313 91 2S 0.00000 0.00001 -0.00023 -0.00360 -0.01404 92 2PX 0.00000 0.00002 -0.00077 -0.01131 0.00000 93 2PY 0.00001 0.00000 -0.00001 -0.00006 0.00000 94 2PZ 0.00177 0.00079 -0.00001 -0.00016 0.00000 95 3S -0.00001 0.00000 -0.00410 -0.01541 -0.03054 96 3PX 0.00000 0.00000 -0.00227 -0.01220 0.00000 97 3PY 0.00000 0.00000 -0.00020 -0.00059 0.00000 98 3PZ 0.00108 0.00057 -0.00002 -0.00013 0.00000 99 4XX 0.00000 0.00000 0.00016 0.00098 -0.00129 100 4YY 0.00000 0.00000 -0.00001 -0.00043 -0.00163 101 4ZZ 0.00000 0.00000 0.00000 0.00013 -0.00090 102 4XY 0.00000 0.00000 -0.00001 -0.00007 0.00000 103 4XZ 0.00007 0.00003 0.00000 0.00002 0.00000 104 4YZ 0.00004 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00103 -0.00200 106 2S 0.00000 0.00000 -0.00114 -0.00584 -0.00130 91 92 93 94 95 91 2S 0.32777 92 2PX 0.00000 0.41172 93 2PY 0.00000 0.00000 0.41497 94 2PZ 0.00000 0.00000 0.00000 0.33537 95 3S 0.21524 0.00000 0.00000 0.00000 0.24458 96 3PX 0.00000 0.07835 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.07532 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.13373 0.00000 99 4XX -0.00323 0.00000 0.00000 0.00000 -0.00322 100 4YY 0.00220 0.00000 0.00000 0.00000 0.00313 101 4ZZ -0.01112 0.00000 0.00000 0.00000 -0.00726 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03168 0.00000 0.09693 0.00122 0.03862 106 2S 0.01396 0.00000 0.06283 0.00082 0.02299 96 97 98 99 100 96 3PX 0.05309 97 3PY 0.00000 0.04866 98 3PZ 0.00000 0.00000 0.16998 99 4XX 0.00000 0.00000 0.00000 0.00136 100 4YY 0.00000 0.00000 0.00000 -0.00034 0.00182 101 4ZZ 0.00000 0.00000 0.00000 0.00010 -0.00004 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.04510 0.00044 -0.00130 0.00741 106 2S 0.00000 0.04193 0.00038 -0.00354 0.00656 101 102 103 104 105 101 4ZZ 0.00093 102 4XY 0.00000 0.00094 103 4XZ 0.00000 0.00000 0.00074 104 4YZ 0.00000 0.00000 0.00000 0.00022 105 14 H 1S -0.00072 0.00000 0.00000 0.00017 0.21637 106 2S -0.00078 0.00000 0.00000 0.00003 0.11352 106 106 2S 0.15729 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68029 3 2PX 0.70624 4 2PY 0.69363 5 2PZ 0.71189 6 3S 0.59795 7 3PX 0.30105 8 3PY 0.25606 9 3PZ 0.33246 10 4XX 0.00163 11 4YY -0.00285 12 4ZZ 0.00724 13 4XY 0.01051 14 4XZ 0.00561 15 4YZ 0.00492 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70624 19 2PY 0.69363 20 2PZ 0.71189 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25606 24 3PZ 0.33246 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00561 30 4YZ 0.00492 31 3 H 1S 0.53050 32 2S 0.32998 33 4 H 1S 0.52574 34 2S 0.32476 35 5 H 1S 0.52574 36 2S 0.32476 37 6 H 1S 0.53050 38 2S 0.32998 39 7 C 1S 1.99184 40 2S 0.70864 41 2PX 0.75978 42 2PY 0.73306 43 2PZ 0.57774 44 3S 0.50231 45 3PX 0.20188 46 3PY 0.20061 47 3PZ 0.43060 48 4XX 0.01005 49 4YY 0.00173 50 4ZZ -0.02346 51 4XY 0.01195 52 4XZ 0.00384 53 4YZ 0.00534 54 8 H 1S 0.53343 55 2S 0.34384 56 9 C 1S 1.99186 57 2S 0.70786 58 2PX 0.74277 59 2PY 0.73833 60 2PZ 0.56639 61 3S 0.53291 62 3PX 0.18346 63 3PY 0.23508 64 3PZ 0.41582 65 4XX 0.00014 66 4YY 0.01411 67 4ZZ -0.02353 68 4XY 0.00951 69 4XZ 0.00646 70 4YZ 0.00195 71 10 H 1S 0.53225 72 2S 0.34174 73 11 C 1S 1.99184 74 2S 0.70864 75 2PX 0.75978 76 2PY 0.73306 77 2PZ 0.57774 78 3S 0.50231 79 3PX 0.20188 80 3PY 0.20061 81 3PZ 0.43060 82 4XX 0.01005 83 4YY 0.00173 84 4ZZ -0.02346 85 4XY 0.01195 86 4XZ 0.00384 87 4YZ 0.00534 88 12 H 1S 0.53343 89 2S 0.34384 90 13 C 1S 1.99186 91 2S 0.70786 92 2PX 0.74277 93 2PY 0.73833 94 2PZ 0.56638 95 3S 0.53291 96 3PX 0.18346 97 3PY 0.23508 98 3PZ 0.41582 99 4XX 0.00014 100 4YY 0.01411 101 4ZZ -0.02353 102 4XY 0.00951 103 4XZ 0.00646 104 4YZ 0.00195 105 14 H 1S 0.53225 106 2S 0.34174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 0.364904 0.359875 -0.036899 -0.032908 2 C 0.372943 5.031065 -0.032908 -0.036899 0.359874 0.364904 3 H 0.364904 -0.032908 0.599606 -0.037742 -0.006978 -0.000081 4 H 0.359875 -0.036899 -0.037742 0.606489 0.006698 -0.006978 5 H -0.036899 0.359874 -0.006978 0.006698 0.606489 -0.037742 6 H -0.032908 0.364904 -0.000081 -0.006978 -0.037742 0.599606 7 C -0.035436 -0.027372 0.003142 -0.007369 0.003809 0.000777 8 H 0.006482 -0.000093 -0.000148 -0.000178 0.000007 0.000009 9 C 0.371965 -0.028050 -0.029602 -0.041263 0.001472 0.003799 10 H -0.051529 0.003777 -0.004162 0.002542 0.000035 -0.000140 11 C -0.027372 -0.035436 0.000777 0.003809 -0.007369 0.003142 12 H -0.000093 0.006482 0.000009 0.000007 -0.000178 -0.000148 13 C -0.028051 0.371965 0.003799 0.001472 -0.041263 -0.029602 14 H 0.003777 -0.051529 -0.000140 0.000035 0.002543 -0.004162 7 8 9 10 11 12 1 C -0.035436 0.006482 0.371965 -0.051529 -0.027372 -0.000093 2 C -0.027372 -0.000093 -0.028050 0.003777 -0.035436 0.006482 3 H 0.003142 -0.000148 -0.029602 -0.004162 0.000777 0.000009 4 H -0.007369 -0.000178 -0.041263 0.002542 0.003809 0.000007 5 H 0.003809 0.000007 0.001472 0.000035 -0.007369 -0.000178 6 H 0.000777 0.000009 0.003799 -0.000140 0.003142 -0.000148 7 C 4.826546 0.361585 0.665112 -0.035830 0.435981 -0.047882 8 H 0.361585 0.614979 -0.050021 -0.008026 -0.047882 -0.005102 9 C 0.665112 -0.050021 4.934232 0.361438 -0.032211 0.005827 10 H -0.035830 -0.008026 0.361438 0.600692 0.005068 -0.000167 11 C 0.435981 -0.047882 -0.032211 0.005068 4.826546 0.361585 12 H -0.047882 -0.005102 0.005827 -0.000167 0.361585 0.614979 13 C -0.032211 0.005827 -0.039849 0.000278 0.665112 -0.050021 14 H 0.005068 -0.000167 0.000278 0.000013 -0.035830 -0.008026 13 14 1 C -0.028051 0.003777 2 C 0.371965 -0.051529 3 H 0.003799 -0.000140 4 H 0.001472 0.000035 5 H -0.041263 0.002543 6 H -0.029602 -0.004162 7 C -0.032211 0.005068 8 H 0.005827 -0.000167 9 C -0.039849 0.000278 10 H 0.000278 0.000013 11 C 0.665112 -0.035830 12 H -0.050021 -0.008026 13 C 4.934231 0.361438 14 H 0.361438 0.600692 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 H 0.139525 4 H 0.149503 5 H 0.149503 6 H 0.139525 7 C -0.115919 8 H 0.122730 9 C -0.123125 10 H 0.126011 11 C -0.115919 12 H 0.122730 13 C -0.123125 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C -0.009696 7 C 0.006810 9 C 0.002886 11 C 0.006810 13 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= -305.8890 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= 2.185609247851D+02 E-N=-9.769112927244D+02 KE= 2.310703019319D+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 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404181 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 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270644 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269876 1.467272 36 V 0.342131 1.413705 37 V 0.408895 1.816894 38 V 0.482374 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763348 42 V 0.582335 1.938945 43 V 0.586189 2.105784 44 V 0.601589 2.225639 45 V 0.608771 2.045149 46 V 0.637386 2.140979 47 V 0.643076 2.561522 48 V 0.648332 1.998515 49 V 0.661960 2.269030 50 V 0.724546 2.229230 51 V 0.734608 2.176105 52 V 0.765701 2.541462 53 V 0.833980 2.578702 54 V 0.850222 2.671702 55 V 0.851675 2.756100 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654467 62 V 0.964984 2.506160 63 V 1.063318 2.192685 64 V 1.066504 2.232264 65 V 1.086372 2.133933 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443750 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 1.578982 2.734066 74 V 1.598497 2.740594 75 V 1.703700 2.741709 76 V 1.727590 3.076560 77 V 1.852887 3.098457 78 V 1.861001 3.120667 79 V 1.902087 3.181700 80 V 1.933572 3.448197 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054974 3.426341 85 V 2.181406 3.483693 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383352 3.764997 91 V 2.389472 3.743273 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 4.302160 97 V 2.691860 4.552066 98 V 2.744467 4.443223 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703019319D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C6H8|ST4215|19-Oct -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,-1.2025256616,-0.7 375442999,0.2254896772|C,-1.2043125819,0.7346918877,-0.2251637872|H,-2 .0437852791,-1.2701691079,-0.2334453907|H,-1.3681533879,-0.7900099655, 1.3153775153|H,-1.3702822314,0.786765656,-1.3150183738|H,-2.0467383093 ,1.2653245026,0.2339400267|C,1.2528845852,-0.7224650044,-0.1187150477| H,2.2041550433,-1.2188722209,-0.2972834404|C,0.1071842557,-1.423355196 4,-0.0926791735|H,0.1104806575,-2.5019112084,-0.2348226392|C,1.2511951 863,0.7254223103,0.1185526418|H,2.2013237147,1.2240789432,0.2969331099 |C,0.1038347219,1.4236000178,0.0927426613|H,0.1046072863,2.5021606859, 0.2348872204||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD= 2.543e-009|RMSF=7.420e-006|Dipole=-0.1485155,-0.0001756,0.0000157|Quad rupole=1.1522436,0.8935185,-2.0457621,0.0003406,-0.0007391,0.3571506|P G=C01 [X(C6H8)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 5 minutes 25.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:58:35 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:\Computational lab\Y3 Transition States\Exercise 2\cyclohexadiene_optfreq_631G(d).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2025256616,-0.7375442999,0.2254896772 C,0,-1.2043125819,0.7346918877,-0.2251637872 H,0,-2.0437852791,-1.2701691079,-0.2334453907 H,0,-1.3681533879,-0.7900099655,1.3153775153 H,0,-1.3702822314,0.786765656,-1.3150183738 H,0,-2.0467383093,1.2653245026,0.2339400267 C,0,1.2528845852,-0.7224650044,-0.1187150477 H,0,2.2041550433,-1.2188722209,-0.2972834404 C,0,0.1071842557,-1.4233551964,-0.0926791735 H,0,0.1104806575,-2.5019112084,-0.2348226392 C,0,1.2511951863,0.7254223103,0.1185526418 H,0,2.2013237147,1.2240789432,0.2969331099 C,0,0.1038347219,1.4236000178,0.0927426613 H,0,0.1046072863,2.5021606859,0.2348872204 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0964 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5123 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1036 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3433 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.3433 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.9451 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.5317 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.9048 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 105.9697 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 110.8645 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 108.4324 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 109.5317 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 109.9451 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 111.9048 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 105.9697 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 110.8645 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 120.7261 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 118.5486 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 120.7151 calculate D2E/DX2 analytically ! ! A16 A(1,9,7) 120.4049 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 118.6676 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 120.8079 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 118.5486 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 120.7151 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 120.7261 calculate D2E/DX2 analytically ! ! A22 A(2,13,11) 120.405 calculate D2E/DX2 analytically ! ! A23 A(2,13,14) 118.6676 calculate D2E/DX2 analytically ! ! A24 A(11,13,14) 120.8079 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -45.5976 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 70.4606 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -165.8782 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -161.6558 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -45.5976 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) 78.0636 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) 78.0636 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) -165.8782 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,13) -42.217 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,7) 30.0858 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) -153.8575 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,7) 153.2283 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,10) -30.7149 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,7) -90.8342 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,10) 85.2225 calculate D2E/DX2 analytically ! ! D16 D(1,2,13,11) 30.0856 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,14) -153.8574 calculate D2E/DX2 analytically ! ! D18 D(5,2,13,11) -90.8344 calculate D2E/DX2 analytically ! ! D19 D(5,2,13,14) 85.2226 calculate D2E/DX2 analytically ! ! D20 D(6,2,13,11) 153.2281 calculate D2E/DX2 analytically ! ! D21 D(6,2,13,14) -30.7148 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,1) 176.8887 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,10) 0.9171 calculate D2E/DX2 analytically ! ! D24 D(11,7,9,1) -1.9343 calculate D2E/DX2 analytically ! ! D25 D(11,7,9,10) -177.9058 calculate D2E/DX2 analytically ! ! D26 D(8,7,11,12) -11.4924 calculate D2E/DX2 analytically ! ! D27 D(8,7,11,13) 167.3557 calculate D2E/DX2 analytically ! ! D28 D(9,7,11,12) 167.3557 calculate D2E/DX2 analytically ! ! D29 D(9,7,11,13) -13.7962 calculate D2E/DX2 analytically ! ! D30 D(7,11,13,2) -1.9341 calculate D2E/DX2 analytically ! ! D31 D(7,11,13,14) -177.9059 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,2) 176.8889 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,14) 0.917 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 -1.202526 -0.737544 0.225490 2 6 0 -1.204313 0.734692 -0.225164 3 1 0 -2.043785 -1.270169 -0.233445 4 1 0 -1.368153 -0.790010 1.315378 5 1 0 -1.370282 0.786766 -1.315018 6 1 0 -2.046738 1.265325 0.233940 7 6 0 1.252885 -0.722465 -0.118715 8 1 0 2.204155 -1.218872 -0.297283 9 6 0 0.107184 -1.423355 -0.092679 10 1 0 0.110481 -2.501911 -0.234823 11 6 0 1.251195 0.725422 0.118553 12 1 0 2.201324 1.224079 0.296933 13 6 0 0.103835 1.423600 0.092743 14 1 0 0.104607 2.502161 0.234887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 H 1.096371 2.173534 0.000000 4 H 1.103649 2.173667 1.756668 0.000000 5 H 2.173667 1.103649 2.419584 3.066791 0.000000 6 H 2.173534 1.096371 2.578214 2.419583 1.756668 7 C 2.479464 2.858751 3.343826 2.988482 3.254216 8 H 3.480006 3.929283 4.248730 3.942840 4.223147 9 C 1.512253 2.528783 2.161007 2.135503 2.926031 10 H 2.246968 3.493476 2.481542 2.742277 3.764954 11 C 2.858750 2.479465 3.868227 3.254214 2.988483 12 H 3.929282 3.480006 4.952123 4.223145 3.942842 13 C 2.528783 1.512253 3.460500 2.926030 2.135502 14 H 3.493476 2.246968 4.366394 3.764953 2.742278 6 7 8 9 10 6 H 0.000000 7 C 3.868227 0.000000 8 H 4.952123 1.087760 0.000000 9 C 3.460500 1.343337 2.116828 0.000000 10 H 4.366394 2.117781 2.456331 1.087887 0.000000 11 C 3.343826 1.467200 2.204843 2.443486 3.441190 12 H 4.248729 2.204843 2.514182 3.397959 4.305507 13 C 2.161007 2.443486 3.397959 2.852989 3.939160 14 H 2.481542 3.441190 4.305507 3.939160 5.026072 11 12 13 14 11 C 0.000000 12 H 1.087760 0.000000 13 C 1.343337 2.116828 0.000000 14 H 2.117781 2.456331 1.087887 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 -1.195262 -0.731486 0.239954 2 6 0 -1.195268 0.731477 -0.239954 3 1 0 -2.037103 -1.272161 -0.208377 4 1 0 -1.361060 -0.762023 1.330651 5 1 0 -1.361067 0.762013 -1.330650 6 1 0 -2.037113 1.272146 0.208379 7 6 0 1.260199 -0.726160 -0.104181 8 1 0 2.210901 -1.227148 -0.272703 9 6 0 0.113670 -1.425043 -0.064321 10 1 0 0.115708 -2.506221 -0.184939 11 6 0 1.260193 0.726169 0.104181 12 1 0 2.210892 1.227164 0.272704 13 6 0 0.113660 1.425044 0.064320 14 1 0 0.115690 2.506222 0.184939 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411539 2.6739983 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.258717619914 -1.382307607019 0.453447579974 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 -2.258717619914 -1.382307607019 0.453447579974 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 -2.258717619914 -1.382307607019 0.453447579974 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.258717619914 -1.382307607019 0.453447579974 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.258728443251 1.382291134903 -0.453446598123 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 -2.258728443251 1.382291134903 -0.453446598123 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 -2.258728443251 1.382291134903 -0.453446598123 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.258728443251 1.382291134903 -0.453446598123 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -3.849567595725 -2.404036312190 -0.393776075602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -3.849567595725 -2.404036312190 -0.393776075602 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -2.572030275718 -1.440014582570 2.514565574167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -2.572030275718 -1.440014582570 2.514565574167 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -2.572044454901 1.439996588779 -2.514564066059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -2.572044454901 1.439996588779 -2.514564066059 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -3.849584906602 2.404007700060 0.393779649747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -3.849584906602 2.404007700060 0.393779649747 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 2.381430358913 -1.372244195438 -0.196873223487 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 C7 Shell 18 SP 3 bf 40 - 43 2.381430358913 -1.372244195438 -0.196873223487 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 C7 Shell 19 SP 1 bf 44 - 47 2.381430358913 -1.372244195438 -0.196873223487 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 2.381430358913 -1.372244195438 -0.196873223487 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 4.177996949066 -2.318972807543 -0.515333463888 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 4.177996949066 -2.318972807543 -0.515333463888 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 0.214805020957 -2.692941364301 -0.121549761437 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 C9 Shell 24 SP 3 bf 57 - 60 0.214805020957 -2.692941364301 -0.121549761437 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 C9 Shell 25 SP 1 bf 61 - 64 0.214805020957 -2.692941364301 -0.121549761437 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 0.214805020957 -2.692941364301 -0.121549761437 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.218657208394 -4.736071705770 -0.349484383834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 0.218657208394 -4.736071705770 -0.349484383834 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 2.381420227133 1.372261304218 0.196874046775 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 C11 Shell 30 SP 3 bf 74 - 77 2.381420227133 1.372261304218 0.196874046775 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 C11 Shell 31 SP 1 bf 78 - 81 2.381420227133 1.372261304218 0.196874046775 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 2.381420227133 1.372261304218 0.196874046775 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 4.177979522778 2.319003001903 0.515336365237 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 4.177979522778 2.319003001903 0.515336365237 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 0.214785605794 2.692943193575 0.121546668525 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 C13 Shell 36 SP 3 bf 91 - 94 0.214785605794 2.692943193575 0.121546668525 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 C13 Shell 37 SP 1 bf 95 - 98 0.214785605794 2.692943193575 0.121546668525 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 0.214785605794 2.692943193575 0.121546668525 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.218622654912 4.736073321703 0.349484126866 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 0.218622654912 4.736073321703 0.349484126866 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 218.5609247851 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:\Computational lab\Y3 Transition States\Exercise 2\cyclohexadiene_optfreq_631G(d).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=17066918. 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=0.11D-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. 19 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= 4.08D-14 3.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 232 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 -- -0.01710 0.08742 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 0.48783 0.53098 0.55217 0.58233 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 0.70171 0.70186 -0.02271 -0.02501 0.00257 2 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 3 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 4 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 5 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 6 3S -0.01091 -0.01836 0.00279 0.00303 -0.00067 7 3PX -0.00104 -0.00116 0.00163 0.00117 -0.00021 8 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 9 3PZ -0.00020 0.00101 0.00015 -0.00065 0.00015 10 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 11 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 12 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 13 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 14 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 15 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 16 2 C 1S 0.70176 -0.70182 -0.02288 0.02486 0.00257 17 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 18 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 19 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 20 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 21 3S -0.01091 0.01836 0.00281 -0.00301 -0.00067 22 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 23 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 24 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 25 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 26 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 27 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 28 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 29 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 30 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 31 3 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 32 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 33 4 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 34 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 35 5 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 36 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 37 6 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 38 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 39 7 C 1S 0.00112 0.00184 0.11339 0.10190 0.69261 40 2S -0.00011 0.00020 0.00514 0.00472 0.03442 41 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 42 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 43 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 44 3S 0.00037 -0.00226 0.00253 0.00300 -0.00823 45 3PX -0.00016 0.00101 -0.00164 -0.00203 0.00130 46 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 47 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 48 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 49 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 50 4ZZ -0.00011 0.00004 -0.00123 -0.00107 -0.00677 51 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 52 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 53 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 54 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 55 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 56 9 C 1S 0.02271 0.02480 0.68993 0.69652 -0.11409 57 2S 0.00084 0.00113 0.03432 0.03465 -0.00615 58 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 59 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 60 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 61 3S 0.00313 0.00423 -0.01046 -0.01076 0.00523 62 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 63 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00154 64 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 65 4XX -0.00050 -0.00047 -0.00636 -0.00649 0.00087 66 4YY -0.00030 -0.00034 -0.00644 -0.00650 0.00094 67 4ZZ -0.00041 -0.00031 -0.00662 -0.00667 0.00096 68 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 69 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 70 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 71 10 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 72 2S 0.00037 0.00020 0.00095 0.00110 0.00008 73 11 C 1S 0.00112 -0.00184 0.11409 -0.10111 0.69262 74 2S -0.00011 -0.00020 0.00518 -0.00468 0.03442 75 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 76 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 77 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 78 3S 0.00037 0.00226 0.00255 -0.00298 -0.00823 79 3PX -0.00016 -0.00101 -0.00165 0.00202 0.00130 80 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 81 3PZ 0.00002 -0.00014 -0.00023 0.00017 0.00014 82 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 83 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 84 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 85 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 86 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 87 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 88 12 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 89 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 90 13 C 1S 0.02271 -0.02480 0.69470 -0.69177 -0.11409 91 2S 0.00084 -0.00113 0.03456 -0.03442 -0.00615 92 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 93 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 94 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 95 3S 0.00313 -0.00423 -0.01053 0.01069 0.00523 96 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 97 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 98 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 99 4XX -0.00050 0.00047 -0.00640 0.00645 0.00087 100 4YY -0.00030 0.00034 -0.00648 0.00646 0.00094 101 4ZZ -0.00041 0.00031 -0.00667 0.00663 0.00096 102 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 103 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 104 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 105 14 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 106 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 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 0.00186 -0.08894 -0.11096 -0.06272 -0.10245 2 2S 0.00027 0.16567 0.21507 0.12107 0.20646 3 2PX -0.00004 0.03693 -0.02490 0.04252 -0.01910 4 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 5 2PZ -0.00001 -0.01382 -0.01052 -0.00032 0.04015 6 3S -0.00313 0.13095 0.18364 0.10490 0.20506 7 3PX -0.00096 0.00843 -0.01144 0.00690 -0.00975 8 3PY -0.00038 0.00474 0.00567 -0.01380 -0.03514 9 3PZ 0.00051 0.00131 -0.00140 0.00217 0.01682 10 4XX 0.00009 0.00171 -0.00510 0.00599 0.00011 11 4YY 0.00005 0.00109 0.00325 -0.00634 -0.01019 12 4ZZ 0.00003 -0.00287 0.00019 -0.00083 0.00339 13 4XY 0.00000 -0.00029 0.00218 -0.00385 0.00312 14 4XZ 0.00002 -0.00126 0.00145 -0.00135 0.00163 15 4YZ 0.00004 -0.00109 -0.00195 0.00305 0.00532 16 2 C 1S -0.00186 -0.08894 -0.11096 0.06272 0.10245 17 2S -0.00027 0.16567 0.21507 -0.12107 -0.20646 18 2PX 0.00004 0.03693 -0.02490 -0.04252 0.01910 19 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 20 2PZ -0.00001 0.01382 0.01052 -0.00032 0.04015 21 3S 0.00313 0.13095 0.18364 -0.10490 -0.20506 22 3PX 0.00096 0.00843 -0.01144 -0.00690 0.00975 23 3PY -0.00038 -0.00474 -0.00567 -0.01380 -0.03514 24 3PZ 0.00051 -0.00131 0.00140 0.00217 0.01682 25 4XX -0.00009 0.00171 -0.00510 -0.00599 -0.00011 26 4YY -0.00005 0.00109 0.00325 0.00634 0.01019 27 4ZZ -0.00003 -0.00287 0.00019 0.00083 -0.00339 28 4XY 0.00000 0.00029 -0.00218 -0.00385 0.00312 29 4XZ 0.00002 0.00126 -0.00145 -0.00135 0.00163 30 4YZ -0.00004 -0.00109 -0.00195 -0.00305 -0.00532 31 3 H 1S 0.00007 0.04002 0.07234 0.03993 0.09785 32 2S 0.00016 0.00579 0.01531 0.00892 0.03809 33 4 H 1S 0.00009 0.04333 0.06717 0.03748 0.09614 34 2S -0.00010 0.00153 0.01503 0.00566 0.03500 35 5 H 1S -0.00009 0.04333 0.06717 -0.03748 -0.09614 36 2S 0.00010 0.00153 0.01503 -0.00566 -0.03500 37 6 H 1S -0.00007 0.04002 0.07234 -0.03993 -0.09785 38 2S -0.00016 0.00579 0.01531 -0.00892 -0.03809 39 7 C 1S 0.69476 -0.09472 0.10589 -0.07315 0.07804 40 2S 0.03505 0.18077 -0.20690 0.14546 -0.15889 41 2PX -0.00018 -0.05350 -0.00091 -0.06342 0.00987 42 2PY 0.00030 0.02014 -0.03760 -0.08558 0.09619 43 2PZ 0.00005 0.00799 -0.00638 -0.00081 0.01615 44 3S -0.01718 0.11809 -0.15158 0.09249 -0.11541 45 3PX 0.00370 -0.00463 -0.00865 0.01138 -0.02713 46 3PY -0.00300 0.00393 -0.00713 -0.02163 0.03018 47 3PZ -0.00070 0.00060 -0.00036 -0.00231 0.00820 48 4XX -0.00623 0.00269 0.00132 0.00646 -0.00334 49 4YY -0.00607 0.00294 -0.00518 -0.00708 0.00683 50 4ZZ -0.00651 -0.01015 0.01031 -0.00654 0.00636 51 4XY 0.00015 0.00048 0.00095 0.00506 0.00048 52 4XZ 0.00001 -0.00140 0.00130 -0.00131 0.00073 53 4YZ 0.00008 0.00181 -0.00267 -0.00033 0.00010 54 8 H 1S -0.00029 0.03726 -0.06327 0.04174 -0.07658 55 2S 0.00046 0.00411 -0.01426 0.00204 -0.02253 56 9 C 1S -0.10186 -0.09271 0.01519 -0.12679 0.01449 57 2S -0.00550 0.17663 -0.02993 0.24689 -0.02807 58 2PX -0.00015 0.01119 -0.10978 0.02206 -0.16967 59 2PY -0.00014 0.05461 -0.01063 0.02039 -0.00572 60 2PZ 0.00001 0.00629 0.01062 0.00578 0.03167 61 3S 0.00799 0.11312 -0.02380 0.19779 -0.04087 62 3PX 0.00095 -0.00119 -0.01982 -0.00003 -0.04194 63 3PY 0.00296 0.00356 -0.00227 -0.00034 -0.00748 64 3PZ 0.00020 0.00043 0.00185 0.00085 0.00809 65 4XX 0.00065 0.00303 0.00195 0.00255 0.00213 66 4YY 0.00076 0.00222 -0.00019 0.00092 -0.00025 67 4ZZ 0.00087 -0.00972 0.00191 -0.01192 0.00209 68 4XY -0.00005 0.00075 -0.00968 0.00131 -0.00816 69 4XZ 0.00003 -0.00183 -0.00154 -0.00233 -0.00231 70 4YZ -0.00001 0.00156 0.00077 0.00205 0.00182 71 10 H 1S 0.00006 0.03672 -0.00650 0.07585 -0.00979 72 2S 0.00021 0.00377 -0.00150 0.01736 -0.00454 73 11 C 1S -0.69476 -0.09472 0.10589 0.07316 -0.07804 74 2S -0.03505 0.18077 -0.20690 -0.14546 0.15889 75 2PX 0.00018 -0.05350 -0.00091 0.06342 -0.00987 76 2PY 0.00030 -0.02014 0.03760 -0.08558 0.09619 77 2PZ 0.00005 -0.00799 0.00638 -0.00081 0.01615 78 3S 0.01718 0.11809 -0.15157 -0.09249 0.11541 79 3PX -0.00370 -0.00463 -0.00865 -0.01138 0.02713 80 3PY -0.00300 -0.00393 0.00713 -0.02163 0.03018 81 3PZ -0.00070 -0.00060 0.00036 -0.00231 0.00820 82 4XX 0.00623 0.00269 0.00132 -0.00646 0.00334 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103 4XZ 0.00003 0.00183 0.00154 -0.00233 -0.00231 104 4YZ 0.00001 0.00156 0.00077 -0.00205 -0.00182 105 14 H 1S -0.00006 0.03672 -0.00650 -0.07585 0.00979 106 2S -0.00021 0.00377 -0.00150 -0.01736 0.00454 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 0.03849 0.00455 -0.04037 0.02259 -0.00007 2 2S -0.07885 -0.00989 0.08100 -0.04705 -0.00180 3 2PX 0.09859 0.13694 -0.06884 0.10857 -0.18064 4 2PY -0.08225 0.07746 0.02245 0.09327 0.15796 5 2PZ -0.00497 -0.00949 0.17158 0.22187 -0.03407 6 3S -0.07252 -0.01267 0.10691 -0.06383 -0.00602 7 3PX 0.03952 0.05880 -0.02992 0.04169 -0.07501 8 3PY -0.02275 0.03690 0.01165 0.04877 0.07797 9 3PZ -0.00137 0.00407 0.07109 0.09956 -0.00925 10 4XX 0.00663 0.00193 -0.00417 -0.00477 -0.00050 11 4YY -0.00090 -0.00248 -0.00679 0.00311 0.00094 12 4ZZ -0.00283 -0.00351 0.00795 0.00463 0.00034 13 4XY -0.00592 0.00149 0.00702 -0.01085 0.00415 14 4XZ -0.00340 -0.00444 0.00032 -0.00537 0.00360 15 4YZ 0.00281 -0.00318 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-0.18034 -0.00546 31 3 H 1S -0.10333 -0.08783 0.07748 -0.01833 0.04307 32 2S -0.03958 0.02027 0.02455 0.00970 -0.14330 33 4 H 1S -0.06626 -0.01483 0.01268 -0.03113 -0.01736 34 2S 0.02651 0.05399 0.02063 -0.00312 -0.02254 35 5 H 1S 0.06626 -0.01483 0.01268 0.03113 0.01736 36 2S -0.02651 0.05399 0.02063 0.00313 0.02254 37 6 H 1S 0.10333 -0.08784 0.07748 0.01833 -0.04307 38 2S 0.03958 0.02027 0.02455 -0.00970 0.14329 39 7 C 1S -0.04302 0.02456 0.02477 -0.00566 -0.06885 40 2S -0.17457 -0.14720 -0.12654 -0.13323 0.12439 41 2PX -0.12399 0.37527 0.23976 0.30254 -0.09641 42 2PY -0.13870 0.31755 0.01363 0.35998 0.04083 43 2PZ 0.01317 0.00275 -0.03286 0.01329 0.02555 44 3S 2.09032 -0.94234 -1.05511 0.01378 2.08179 45 3PX -1.34354 0.45167 0.44032 0.82546 -0.83756 46 3PY 0.04521 0.18408 0.47834 1.51782 0.76031 47 3PZ 0.14127 -0.05021 -0.03187 0.18301 0.17172 48 4XX 0.43870 -0.12545 -0.52426 -0.62322 -0.35855 49 4YY -0.17996 -0.18101 0.26213 0.51647 0.48602 50 4ZZ -0.31662 0.24978 0.17406 0.05167 -0.32931 51 4XY 0.20399 -0.44653 -0.15823 -0.51974 0.64362 52 4XZ -0.11672 0.06723 0.11406 -0.02468 0.09505 53 4YZ -0.03522 0.15388 0.02042 0.11120 0.10127 54 8 H 1S -0.07208 -0.08629 0.15646 -0.02818 0.29325 55 2S 0.27401 -0.03584 -0.10992 0.01450 0.08908 56 9 C 1S 0.05540 -0.04868 0.01040 -0.00075 0.04235 57 2S 0.03658 0.17422 0.02885 0.20469 -0.07118 58 2PX -0.14507 0.26494 0.33604 0.40732 -0.19730 59 2PY -0.19885 0.19958 0.07904 0.19572 -0.08635 60 2PZ -0.01228 0.01304 -0.02647 -0.02101 0.00513 61 3S -2.46999 1.09085 0.24735 0.62010 -1.60217 62 3PX -0.07866 0.46491 1.06728 1.32641 0.20357 63 3PY -0.93128 0.43688 0.04527 -0.01370 -0.79285 64 3PZ -0.17283 0.04091 -0.09425 -0.26720 -0.12217 65 4XX -0.20733 0.69292 -0.20753 0.12670 -0.60749 66 4YY -0.20387 -0.40998 0.35479 0.05608 0.49057 67 4ZZ 0.36963 -0.37157 -0.02402 -0.08759 0.19476 68 4XY -0.02914 0.36438 0.71636 0.67277 0.03181 69 4XZ 0.01007 0.02198 0.13996 0.04594 0.16765 70 4YZ -0.12063 -0.02324 0.00454 -0.10218 0.02277 71 10 H 1S 0.14758 0.19990 -0.17535 -0.03479 -0.22476 72 2S -0.24601 -0.02001 0.08335 -0.02742 -0.03529 73 11 C 1S 0.04302 0.02456 0.02477 0.00566 0.06885 74 2S 0.17456 -0.14720 -0.12654 0.13323 -0.12439 75 2PX 0.12399 0.37527 0.23976 -0.30254 0.09641 76 2PY -0.13870 -0.31754 -0.01363 0.35998 0.04083 77 2PZ 0.01318 -0.00275 0.03286 0.01329 0.02556 78 3S -2.09034 -0.94231 -1.05510 -0.01378 -2.08179 79 3PX 1.34355 0.45166 0.44032 -0.82547 0.83756 80 3PY 0.04521 -0.18408 -0.47834 1.51781 0.76032 81 3PZ 0.14127 0.05021 0.03188 0.18300 0.17172 82 4XX -0.43870 -0.12545 -0.52426 0.62322 0.35854 83 4YY 0.17996 -0.18100 0.26213 -0.51648 -0.48601 84 4ZZ 0.31662 0.24978 0.17406 -0.05167 0.32931 85 4XY 0.20399 0.44653 0.15822 -0.51973 0.64363 86 4XZ -0.11672 -0.06723 -0.11406 -0.02467 0.09505 87 4YZ 0.03522 0.15388 0.02042 -0.11120 -0.10127 88 12 H 1S 0.07208 -0.08629 0.15646 0.02818 -0.29325 89 2S -0.27401 -0.03584 -0.10992 -0.01450 -0.08908 90 13 C 1S -0.05540 -0.04867 0.01040 0.00075 -0.04235 91 2S -0.03658 0.17422 0.02885 -0.20469 0.07118 92 2PX 0.14508 0.26493 0.33604 -0.40732 0.19731 93 2PY -0.19885 -0.19957 -0.07904 0.19572 -0.08635 94 2PZ -0.01228 -0.01304 0.02647 -0.02101 0.00514 95 3S 2.47001 1.09083 0.24735 -0.62010 1.60217 96 3PX 0.07868 0.46491 1.06728 -1.32641 -0.20357 97 3PY -0.93128 -0.43687 -0.04527 -0.01371 -0.79286 98 3PZ -0.17283 -0.04091 0.09425 -0.26720 -0.12217 99 4XX 0.20734 0.69292 -0.20752 -0.12670 0.60749 100 4YY 0.20387 -0.40999 0.35478 -0.05607 -0.49057 101 4ZZ -0.36963 -0.37156 -0.02402 0.08759 -0.19476 102 4XY -0.02915 -0.36437 -0.71637 0.67277 0.03182 103 4XZ 0.01007 -0.02198 -0.13996 0.04594 0.16765 104 4YZ 0.12062 -0.02325 0.00454 0.10218 -0.02277 105 14 H 1S -0.14757 0.19990 -0.17535 0.03479 0.22476 106 2S 0.24601 -0.02001 0.08335 0.02742 0.03529 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 -0.09182 0.10198 -0.27309 0.21538 0.24994 2 2S 0.56275 -0.45018 1.48976 -1.14853 -1.36344 3 2PX 0.04827 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0.09274 -0.05034 -0.12195 24 3PZ 0.07184 -0.04363 -0.03896 0.06535 0.01082 25 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91210 26 4YY -0.31004 -0.37258 -0.91111 0.77929 -1.07319 27 4ZZ -0.35849 -0.38354 -1.05723 0.78602 -0.94061 28 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 29 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 30 4YZ -0.00736 0.03446 -0.03374 0.07517 0.06835 31 3 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 32 2S -0.15973 0.08200 -0.26727 0.14749 0.26726 33 4 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 34 2S -0.09994 0.17780 -0.32740 0.21302 0.29340 35 5 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 36 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29341 37 6 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 38 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 39 7 C 1S -0.27963 0.13919 0.17575 0.08568 -0.24333 40 2S 1.84343 -0.90977 -0.92897 -0.44107 1.43541 41 2PX -0.00396 0.10345 -0.15546 -0.14678 0.11659 42 2PY 0.04557 0.14528 -0.06797 -0.10166 -0.06251 43 2PZ 0.00596 0.00226 0.00575 0.00666 -0.03071 44 3S 0.62374 -0.40993 -0.88282 -0.77977 1.70170 45 3PX 0.03368 0.00591 0.25715 0.25135 -0.31456 46 3PY -0.02298 -0.16194 0.04601 0.03369 0.16259 47 3PZ -0.00461 -0.00351 -0.04075 -0.03647 0.05839 48 4XX -1.12496 0.42554 0.75035 0.44640 -1.00283 49 4YY -0.99224 0.60424 0.59778 0.35784 -1.16254 50 4ZZ -1.08017 0.55319 0.67230 0.29696 -0.90421 51 4XY 0.00402 -0.05636 0.08099 0.12157 -0.10933 52 4XZ 0.00990 -0.00127 -0.00351 -0.01644 -0.01258 53 4YZ 0.02032 0.02239 -0.02345 -0.01155 -0.02996 54 8 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 55 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 56 9 C 1S -0.15423 0.29764 -0.15022 -0.26763 0.04993 57 2S 1.08276 -1.85280 0.85752 1.52954 -0.18195 58 2PX 0.09429 -0.00880 -0.16063 -0.03694 0.17079 59 2PY 0.06784 0.04938 -0.06607 -0.14314 0.07328 60 2PZ 0.00089 0.01148 0.00393 -0.01663 -0.01551 61 3S 0.22230 -0.87025 0.68220 1.81963 -0.47889 62 3PX -0.00211 -0.00410 0.24112 -0.06700 -0.25750 63 3PY -0.02901 -0.03267 0.14487 0.44801 -0.17134 64 3PZ 0.01189 -0.00615 0.02046 0.08175 0.02369 65 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25503 66 4YY -0.60131 1.15795 -0.61157 -1.03246 0.19083 67 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 68 4XY 0.04328 0.03134 -0.15124 -0.00858 0.14817 69 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 70 4YZ 0.00280 0.00713 0.03446 -0.01930 0.00297 71 10 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 72 2S -0.12292 0.22120 -0.09179 -0.12081 0.00691 73 11 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 74 2S 1.84344 0.90976 -0.92898 -0.44109 -1.43541 75 2PX -0.00396 -0.10345 -0.15546 -0.14678 -0.11659 76 2PY -0.04557 0.14528 0.06797 0.10166 -0.06251 77 2PZ -0.00596 0.00226 -0.00575 -0.00666 -0.03071 78 3S 0.62374 0.40992 -0.88283 -0.77980 -1.70169 79 3PX 0.03368 -0.00591 0.25715 0.25136 0.31455 80 3PY 0.02298 -0.16194 -0.04601 -0.03369 0.16259 81 3PZ 0.00461 -0.00351 0.04075 0.03647 0.05839 82 4XX -1.12497 -0.42553 0.75036 0.44642 1.00282 83 4YY -0.99224 -0.60424 0.59779 0.35785 1.16254 84 4ZZ -1.08017 -0.55318 0.67231 0.29697 0.90420 85 4XY -0.00402 -0.05636 -0.08099 -0.12157 -0.10933 86 4XZ -0.00990 -0.00127 0.00351 0.01644 -0.01258 87 4YZ 0.02032 -0.02239 -0.02345 -0.01155 0.02996 88 12 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 89 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 90 13 C 1S -0.15424 -0.29764 -0.15022 -0.26763 -0.04993 91 2S 1.08276 1.85281 0.85750 1.52954 0.18193 92 2PX 0.09429 0.00880 -0.16063 -0.03695 -0.17079 93 2PY -0.06784 0.04938 0.06607 0.14315 0.07328 94 2PZ -0.00089 0.01148 -0.00393 0.01663 -0.01551 95 3S 0.22230 0.87026 0.68219 1.81964 0.47886 96 3PX -0.00211 0.00410 0.24112 -0.06700 0.25750 97 3PY 0.02901 -0.03267 -0.14487 -0.44801 -0.17133 98 3PZ -0.01189 -0.00614 -0.02046 -0.08175 0.02369 99 4XX -0.52891 -1.15414 -0.59309 -1.26208 -0.25501 100 4YY -0.60131 -1.15796 -0.61156 -1.03246 -0.19081 101 4ZZ -0.59618 -1.15499 -0.55076 -1.00191 -0.15760 102 4XY -0.04327 0.03134 0.15124 0.00858 0.14817 103 4XZ 0.00964 -0.00203 0.02212 -0.02881 0.01503 104 4YZ 0.00280 -0.00713 0.03446 -0.01930 -0.00297 105 14 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 106 2S -0.12292 -0.22120 -0.09178 -0.12081 -0.00691 106 V Eigenvalues -- 4.60242 1 1 C 1S -0.24732 2 2S 1.28129 3 2PX -0.05883 4 2PY -0.01889 5 2PZ 0.04634 6 3S 2.45932 7 3PX 0.23203 8 3PY 0.19084 9 3PZ -0.16297 10 4XX -0.99266 11 4YY -1.08152 12 4ZZ -0.87873 13 4XY 0.08129 14 4XZ 0.01537 15 4YZ 0.03348 16 2 C 1S 0.24732 17 2S -1.28129 18 2PX 0.05883 19 2PY -0.01889 20 2PZ 0.04634 21 3S -2.45932 22 3PX -0.23203 23 3PY 0.19084 24 3PZ -0.16297 25 4XX 0.99266 26 4YY 1.08152 27 4ZZ 0.87873 28 4XY 0.08129 29 4XZ 0.01537 30 4YZ -0.03348 31 3 H 1S -0.00601 32 2S -0.30359 33 4 H 1S -0.03138 34 2S -0.22426 35 5 H 1S 0.03138 36 2S 0.22426 37 6 H 1S 0.00601 38 2S 0.30359 39 7 C 1S -0.20181 40 2S 1.09517 41 2PX 0.15666 42 2PY -0.02337 43 2PZ -0.01228 44 3S 2.08012 45 3PX -0.55752 46 3PY 0.36124 47 3PZ 0.08319 48 4XX -0.86512 49 4YY -1.01231 50 4ZZ -0.71546 51 4XY -0.14876 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0.00022 105 14 H 1S -0.00072 0.00000 0.00000 0.00017 0.21637 106 2S -0.00078 0.00000 0.00000 0.00003 0.11352 106 106 2S 0.15729 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68029 3 2PX 0.70624 4 2PY 0.69363 5 2PZ 0.71189 6 3S 0.59795 7 3PX 0.30105 8 3PY 0.25606 9 3PZ 0.33246 10 4XX 0.00163 11 4YY -0.00285 12 4ZZ 0.00724 13 4XY 0.01051 14 4XZ 0.00561 15 4YZ 0.00492 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70624 19 2PY 0.69363 20 2PZ 0.71189 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25606 24 3PZ 0.33246 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00561 30 4YZ 0.00492 31 3 H 1S 0.53050 32 2S 0.32998 33 4 H 1S 0.52574 34 2S 0.32476 35 5 H 1S 0.52574 36 2S 0.32476 37 6 H 1S 0.53050 38 2S 0.32998 39 7 C 1S 1.99184 40 2S 0.70864 41 2PX 0.75978 42 2PY 0.73306 43 2PZ 0.57774 44 3S 0.50231 45 3PX 0.20188 46 3PY 0.20061 47 3PZ 0.43060 48 4XX 0.01005 49 4YY 0.00173 50 4ZZ -0.02346 51 4XY 0.01195 52 4XZ 0.00384 53 4YZ 0.00534 54 8 H 1S 0.53343 55 2S 0.34384 56 9 C 1S 1.99186 57 2S 0.70786 58 2PX 0.74277 59 2PY 0.73833 60 2PZ 0.56638 61 3S 0.53291 62 3PX 0.18346 63 3PY 0.23508 64 3PZ 0.41582 65 4XX 0.00014 66 4YY 0.01411 67 4ZZ -0.02353 68 4XY 0.00951 69 4XZ 0.00646 70 4YZ 0.00195 71 10 H 1S 0.53225 72 2S 0.34174 73 11 C 1S 1.99184 74 2S 0.70864 75 2PX 0.75978 76 2PY 0.73306 77 2PZ 0.57774 78 3S 0.50231 79 3PX 0.20188 80 3PY 0.20061 81 3PZ 0.43060 82 4XX 0.01005 83 4YY 0.00173 84 4ZZ -0.02346 85 4XY 0.01195 86 4XZ 0.00384 87 4YZ 0.00534 88 12 H 1S 0.53343 89 2S 0.34384 90 13 C 1S 1.99186 91 2S 0.70786 92 2PX 0.74277 93 2PY 0.73833 94 2PZ 0.56638 95 3S 0.53291 96 3PX 0.18346 97 3PY 0.23508 98 3PZ 0.41582 99 4XX 0.00014 100 4YY 0.01411 101 4ZZ -0.02353 102 4XY 0.00951 103 4XZ 0.00646 104 4YZ 0.00195 105 14 H 1S 0.53225 106 2S 0.34174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 0.364904 0.359875 -0.036899 -0.032908 2 C 0.372943 5.031065 -0.032908 -0.036899 0.359874 0.364904 3 H 0.364904 -0.032908 0.599606 -0.037742 -0.006978 -0.000081 4 H 0.359875 -0.036899 -0.037742 0.606489 0.006698 -0.006978 5 H -0.036899 0.359874 -0.006978 0.006698 0.606489 -0.037742 6 H -0.032908 0.364904 -0.000081 -0.006978 -0.037742 0.599606 7 C -0.035436 -0.027372 0.003142 -0.007369 0.003809 0.000777 8 H 0.006482 -0.000093 -0.000148 -0.000178 0.000007 0.000009 9 C 0.371965 -0.028050 -0.029602 -0.041263 0.001472 0.003799 10 H -0.051529 0.003777 -0.004162 0.002542 0.000035 -0.000140 11 C -0.027372 -0.035436 0.000777 0.003809 -0.007369 0.003142 12 H -0.000093 0.006482 0.000009 0.000007 -0.000178 -0.000148 13 C -0.028051 0.371965 0.003799 0.001472 -0.041263 -0.029602 14 H 0.003777 -0.051529 -0.000140 0.000035 0.002543 -0.004162 7 8 9 10 11 12 1 C -0.035436 0.006482 0.371965 -0.051529 -0.027372 -0.000093 2 C -0.027372 -0.000093 -0.028050 0.003777 -0.035436 0.006482 3 H 0.003142 -0.000148 -0.029602 -0.004162 0.000777 0.000009 4 H -0.007369 -0.000178 -0.041263 0.002542 0.003809 0.000007 5 H 0.003809 0.000007 0.001472 0.000035 -0.007369 -0.000178 6 H 0.000777 0.000009 0.003799 -0.000140 0.003142 -0.000148 7 C 4.826546 0.361585 0.665112 -0.035830 0.435981 -0.047882 8 H 0.361585 0.614979 -0.050021 -0.008026 -0.047882 -0.005102 9 C 0.665112 -0.050021 4.934232 0.361438 -0.032211 0.005827 10 H -0.035830 -0.008026 0.361438 0.600692 0.005068 -0.000167 11 C 0.435981 -0.047882 -0.032211 0.005068 4.826546 0.361585 12 H -0.047882 -0.005102 0.005827 -0.000167 0.361585 0.614979 13 C -0.032211 0.005827 -0.039849 0.000278 0.665112 -0.050021 14 H 0.005068 -0.000167 0.000278 0.000013 -0.035830 -0.008026 13 14 1 C -0.028051 0.003777 2 C 0.371965 -0.051529 3 H 0.003799 -0.000140 4 H 0.001472 0.000035 5 H -0.041263 0.002543 6 H -0.029602 -0.004162 7 C -0.032211 0.005068 8 H 0.005827 -0.000167 9 C -0.039849 0.000278 10 H 0.000278 0.000013 11 C 0.665112 -0.035830 12 H -0.050021 -0.008026 13 C 4.934231 0.361438 14 H 0.361438 0.600692 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 H 0.139525 4 H 0.149503 5 H 0.149503 6 H 0.139525 7 C -0.115919 8 H 0.122729 9 C -0.123125 10 H 0.126011 11 C -0.115919 12 H 0.122729 13 C -0.123125 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C -0.009696 7 C 0.006810 9 C 0.002886 11 C 0.006810 13 C 0.002886 APT charges: 1 1 C 0.103924 2 C 0.103924 3 H -0.031001 4 H -0.043327 5 H -0.043327 6 H -0.031001 7 C 0.000927 8 H 0.001357 9 C -0.029413 10 H -0.002467 11 C 0.000927 12 H 0.001357 13 C -0.029413 14 H -0.002467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029596 2 C 0.029596 7 C 0.002284 9 C -0.031880 11 C 0.002284 13 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= -34.2387 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= -305.8890 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= 2.185609247851D+02 E-N=-9.769112913687D+02 KE= 2.310703015606D+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 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404181 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 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270644 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269876 1.467272 36 V 0.342131 1.413705 37 V 0.408895 1.816894 38 V 0.482374 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763348 42 V 0.582335 1.938945 43 V 0.586189 2.105784 44 V 0.601589 2.225639 45 V 0.608771 2.045149 46 V 0.637386 2.140979 47 V 0.643076 2.561522 48 V 0.648332 1.998515 49 V 0.661960 2.269030 50 V 0.724546 2.229230 51 V 0.734608 2.176105 52 V 0.765701 2.541462 53 V 0.833980 2.578702 54 V 0.850222 2.671701 55 V 0.851675 2.756100 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654467 62 V 0.964984 2.506160 63 V 1.063318 2.192685 64 V 1.066504 2.232264 65 V 1.086372 2.133933 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443750 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 1.578982 2.734066 74 V 1.598497 2.740594 75 V 1.703700 2.741709 76 V 1.727590 3.076560 77 V 1.852887 3.098457 78 V 1.861001 3.120667 79 V 1.902087 3.181700 80 V 1.933572 3.448197 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054974 3.426341 85 V 2.181406 3.483693 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389472 3.743273 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 4.302160 97 V 2.691860 4.552066 98 V 2.744467 4.443223 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703015606D+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 --- -12.5879 -7.8239 -4.9394 -0.0008 -0.0004 -0.0003 Low frequencies --- 189.1873 300.9956 480.9316 Diagonal vibrational polarizability: 0.9949515 1.1421410 3.9889859 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 -- 189.1873 300.9951 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 0.04 0.05 0.14 0.05 0.01 0.04 0.13 0.13 -0.07 2 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 -0.13 0.13 -0.07 3 1 -0.07 0.00 0.41 -0.07 0.00 0.29 0.09 0.00 0.19 4 1 0.29 0.28 0.18 0.34 0.08 0.09 0.31 0.33 -0.03 5 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 -0.31 0.33 -0.03 6 1 -0.07 0.00 -0.41 0.07 0.00 0.29 -0.09 0.00 0.19 7 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 0.11 -0.11 -0.04 8 1 -0.04 0.04 -0.24 0.04 0.01 0.13 0.17 -0.06 0.15 9 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 0.09 -0.05 0.05 10 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 -0.04 -0.08 0.34 11 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 -0.11 -0.11 -0.04 12 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 -0.17 -0.06 0.15 13 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 -0.09 -0.05 0.05 14 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 0.04 -0.08 0.34 4 5 6 A A A Frequencies -- 519.3749 572.5834 674.7482 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.19 0.06 0.03 -0.02 -0.04 -0.01 2 6 0.01 -0.02 0.01 -0.19 -0.06 -0.03 0.02 -0.04 -0.01 3 1 -0.13 0.05 0.23 -0.03 -0.19 0.03 -0.13 -0.01 0.16 4 1 0.31 0.07 0.04 -0.18 0.07 0.03 0.19 -0.02 0.03 5 1 0.31 -0.07 -0.04 -0.18 -0.07 -0.03 -0.19 -0.02 0.03 6 1 -0.13 -0.05 -0.23 -0.03 0.19 -0.03 0.13 -0.01 0.16 7 6 0.00 -0.02 0.17 0.21 0.03 0.03 -0.05 0.04 -0.02 8 1 0.04 -0.08 0.52 0.06 -0.22 -0.05 -0.03 -0.07 0.43 9 6 -0.03 0.00 -0.15 0.00 0.34 -0.01 -0.04 0.01 -0.06 10 1 -0.01 -0.02 0.02 -0.07 0.36 -0.19 0.10 -0.05 0.45 11 6 0.00 0.02 -0.17 0.21 -0.03 -0.03 0.05 0.04 -0.02 12 1 0.04 0.08 -0.52 0.06 0.22 0.05 0.03 -0.07 0.43 13 6 -0.03 0.00 0.15 0.00 -0.34 0.01 0.04 0.01 -0.06 14 1 -0.01 0.02 -0.02 -0.07 -0.36 0.19 -0.10 -0.05 0.45 7 8 9 A A A Frequencies -- 765.2533 781.6815 858.7735 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0428 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.09 0.00 -0.01 0.03 0.20 0.16 -0.06 2 6 -0.01 0.03 0.09 0.00 0.01 -0.03 0.20 -0.16 0.06 3 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 0.25 0.29 -0.30 4 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 -0.05 0.04 -0.10 5 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 -0.05 -0.04 0.10 6 1 -0.13 0.16 -0.31 0.03 0.01 0.04 0.25 -0.29 0.30 7 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 -0.08 0.02 0.04 8 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 -0.14 -0.04 -0.05 9 6 0.02 0.05 -0.08 0.01 -0.05 0.03 -0.10 0.13 0.03 10 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 -0.31 0.15 -0.06 11 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 -0.08 -0.02 -0.04 12 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 -0.14 0.04 0.05 13 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 -0.10 -0.13 -0.03 14 1 0.07 0.02 0.16 -0.07 -0.02 0.62 -0.31 -0.15 0.06 10 11 12 A A A Frequencies -- 938.2274 971.2251 972.5733 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 0.03 0.03 -0.09 0.04 0.03 0.02 0.00 2 6 0.15 0.05 0.03 0.03 0.09 -0.04 -0.03 0.02 0.00 3 1 -0.33 0.34 0.04 0.11 -0.19 0.02 0.01 0.08 -0.05 4 1 -0.13 0.16 0.03 0.05 -0.12 0.04 0.02 -0.08 -0.01 5 1 0.13 0.16 0.03 0.05 0.12 -0.04 -0.02 -0.08 -0.01 6 1 0.33 0.34 0.04 0.11 0.19 -0.02 -0.01 0.08 -0.05 7 6 0.05 0.04 -0.02 -0.12 0.20 0.06 -0.02 0.01 0.08 8 1 0.18 0.24 0.08 -0.04 0.38 0.05 -0.07 0.12 -0.51 9 6 0.08 -0.14 -0.03 0.05 0.09 0.00 -0.01 -0.03 -0.07 10 1 0.23 -0.15 -0.05 0.42 0.11 -0.11 0.06 -0.09 0.43 11 6 -0.05 0.04 -0.02 -0.12 -0.20 -0.06 0.02 0.01 0.08 12 1 -0.18 0.24 0.08 -0.04 -0.38 -0.05 0.07 0.12 -0.51 13 6 -0.08 -0.14 -0.03 0.05 -0.09 0.00 0.01 -0.03 -0.07 14 1 -0.23 -0.15 -0.05 0.42 -0.11 0.11 -0.06 -0.09 0.43 13 14 15 A A A Frequencies -- 989.2773 1012.6113 1053.4389 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 0.00 0.02 0.01 -0.17 -0.09 -0.03 0.02 -0.01 0.18 2 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 0.02 0.01 -0.18 3 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 0.28 -0.02 -0.29 4 1 -0.06 0.04 0.00 0.09 0.21 0.02 -0.48 -0.12 0.09 5 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 -0.48 0.12 -0.09 6 1 0.01 -0.03 0.02 0.26 -0.19 0.26 0.28 0.02 0.29 7 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 0.01 -0.02 0.00 8 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 0.04 -0.01 0.14 9 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 -0.01 -0.01 -0.10 10 1 -0.04 0.04 -0.39 0.00 0.14 0.21 -0.02 -0.04 0.14 11 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 0.01 0.02 0.00 12 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 0.04 0.01 -0.14 13 6 0.01 0.01 -0.05 0.01 0.17 -0.01 -0.01 0.01 0.10 14 1 -0.04 -0.04 0.39 0.00 0.14 0.21 -0.02 0.04 -0.14 16 17 18 A A A Frequencies -- 1078.0501 1182.5797 1201.1931 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 -0.06 0.13 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 2 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 3 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 4 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 5 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 6 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 7 6 0.01 0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 8 1 0.16 0.34 -0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 9 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 10 1 0.16 -0.05 0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 11 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 12 1 0.16 -0.34 0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 13 6 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 14 1 0.16 0.05 -0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 19 20 21 A A A Frequencies -- 1213.4663 1280.9255 1369.8364 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 2 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 3 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 4 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 5 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 6 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 7 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 8 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 9 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 10 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 11 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 12 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 13 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 14 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 22 23 24 A A A Frequencies -- 1379.4017 1418.5321 1456.0625 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 0.05 -0.14 -0.03 -0.10 0.06 0.00 0.01 0.00 0.00 2 6 0.05 0.14 0.03 0.10 0.06 0.00 0.01 0.00 0.00 3 1 -0.12 0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.06 4 1 -0.26 0.59 -0.05 0.12 -0.13 0.03 0.10 0.01 0.00 5 1 -0.26 -0.59 0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 6 1 -0.12 -0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.06 7 6 0.02 0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 8 1 0.06 0.08 0.02 -0.22 -0.38 -0.03 0.28 0.35 0.03 9 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 10 1 -0.13 0.02 0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 11 6 0.02 -0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 12 1 0.06 -0.08 -0.02 0.22 -0.38 -0.03 0.28 -0.35 -0.03 13 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 14 1 -0.13 -0.02 -0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 25 26 27 A A A Frequencies -- 1499.0527 1510.5901 1659.4709 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 0.04 0.03 -0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 2 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 3 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 0.21 -0.19 -0.08 4 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 5 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 0.10 0.03 -0.01 6 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 7 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 8 1 -0.01 -0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 10 1 0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 11 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 12 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 14 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 28 29 30 A A A Frequencies -- 1724.2959 2979.8682 2991.0253 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 2 6 0.04 -0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 3 1 -0.12 0.03 0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 4 1 -0.07 -0.01 -0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 5 1 0.07 -0.01 -0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 6 1 0.12 0.03 0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 7 6 -0.27 -0.16 0.00 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 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.25 0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 11 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.25 0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 3075.6376 3075.9619 3166.1219 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9964 0.2023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 2 6 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 3 1 0.52 0.33 0.29 0.54 0.35 0.29 0.02 0.01 0.01 4 1 -0.03 -0.01 0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 5 1 0.03 -0.01 0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 6 1 -0.52 0.33 0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 10 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 14 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 34 35 36 A A A Frequencies -- 3173.2062 3187.6907 3197.0591 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3287 58.2537 23.5385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 7 6 -0.03 0.02 0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 8 1 0.35 -0.19 -0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 9 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 0.04 0.00 10 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 11 6 -0.03 -0.02 -0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 12 1 0.35 0.19 0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 13 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 -0.04 0.00 14 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 357.03717 358.00161 674.92234 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 5.04115 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: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.37 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 2387.61 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 -43.484067 -100.125765 Total V=0 0.994793D+13 12.997733 29.928386 Vib (Bot) 0.110805D-55 -55.955440 -128.842161 Vib (Bot) 1 0.105821D+01 0.024571 0.056576 Vib (Bot) 2 0.631473D+00 -0.199646 -0.459701 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507291 -1.168081 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336016D+01 0.526360 1.211990 Vib (V=0) 1 0.167039D+01 0.222817 0.513055 Vib (V=0) 2 0.130545D+01 0.115762 0.266552 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 5.021773 11.563059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018151 0.000010341 0.000007045 2 6 -0.000018082 -0.000010352 -0.000007180 3 1 0.000005431 0.000000617 0.000000959 4 1 0.000001405 -0.000002038 -0.000004169 5 1 0.000001352 0.000001999 0.000004142 6 1 0.000005481 -0.000000568 -0.000000968 7 6 -0.000007650 -0.000016275 -0.000001042 8 1 0.000001256 0.000001964 0.000001811 9 6 0.000016446 -0.000000123 0.000001164 10 1 0.000001285 0.000000263 0.000003059 11 6 -0.000007740 0.000016306 0.000000945 12 1 0.000001274 -0.000001958 -0.000001843 13 6 0.000016400 0.000000098 -0.000000761 14 1 0.000001296 -0.000000274 -0.000003163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018151 RMS 0.000007421 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012210 RMS 0.000003181 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= 76.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018606 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 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R2 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R3 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R4 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R5 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R6 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R8 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R9 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R10 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R11 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R13 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A2 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A3 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A4 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A5 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A7 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A8 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A9 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A10 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A11 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A12 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A13 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A14 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A15 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A16 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A17 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A18 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A19 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A20 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A21 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A24 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 D1 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D2 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D3 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D4 -2.82143 0.00000 0.00000 0.00039 0.00039 -2.82103 D5 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D6 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D7 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D8 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D9 -0.73683 0.00000 0.00000 0.00034 0.00034 -0.73648 D10 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D11 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D12 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D13 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D14 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D15 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D16 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D17 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D18 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D19 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D20 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D21 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D22 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D23 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D24 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D25 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D26 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D27 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D28 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D29 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D30 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D31 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D32 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D33 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 Item Value Threshold Converged? Maximum Force 0.000012 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=-4.600312D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5123 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1036 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5123 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0878 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3433 -DE/DX = 0.0 ! ! R10 R(7,11) 1.4672 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3433 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.9451 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.9048 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.9697 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.8645 -DE/DX = 0.0 ! ! A6 A(4,1,9) 108.4324 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.5317 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.9451 -DE/DX = 0.0 ! ! A9 A(1,2,13) 111.9048 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.9697 -DE/DX = 0.0 ! ! A11 A(5,2,13) 108.4323 -DE/DX = 0.0 ! ! A12 A(6,2,13) 110.8645 -DE/DX = 0.0 ! ! A13 A(8,7,9) 120.7261 -DE/DX = 0.0 ! ! A14 A(8,7,11) 118.5486 -DE/DX = 0.0 ! ! A15 A(9,7,11) 120.7151 -DE/DX = 0.0 ! ! A16 A(1,9,7) 120.4049 -DE/DX = 0.0 ! ! A17 A(1,9,10) 118.6676 -DE/DX = 0.0 ! ! A18 A(7,9,10) 120.8079 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.5486 -DE/DX = 0.0 ! ! A20 A(7,11,13) 120.7151 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.7261 -DE/DX = 0.0 ! ! A22 A(2,13,11) 120.405 -DE/DX = 0.0 ! ! A23 A(2,13,14) 118.6676 -DE/DX = 0.0 ! ! A24 A(11,13,14) 120.8079 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -45.5976 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 70.4606 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -165.8782 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -161.6558 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -45.5976 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 78.0636 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) 78.0636 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -165.8782 -DE/DX = 0.0 ! ! D9 D(9,1,2,13) -42.217 -DE/DX = 0.0 ! ! D10 D(2,1,9,7) 30.0858 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -153.8575 -DE/DX = 0.0 ! ! D12 D(3,1,9,7) 153.2283 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) -30.7149 -DE/DX = 0.0 ! ! D14 D(4,1,9,7) -90.8342 -DE/DX = 0.0 ! ! D15 D(4,1,9,10) 85.2225 -DE/DX = 0.0 ! ! D16 D(1,2,13,11) 30.0856 -DE/DX = 0.0 ! ! D17 D(1,2,13,14) -153.8574 -DE/DX = 0.0 ! ! D18 D(5,2,13,11) -90.8344 -DE/DX = 0.0 ! ! D19 D(5,2,13,14) 85.2226 -DE/DX = 0.0 ! ! D20 D(6,2,13,11) 153.2281 -DE/DX = 0.0 ! ! D21 D(6,2,13,14) -30.7148 -DE/DX = 0.0 ! ! D22 D(8,7,9,1) 176.8887 -DE/DX = 0.0 ! ! D23 D(8,7,9,10) 0.9171 -DE/DX = 0.0 ! ! D24 D(11,7,9,1) -1.9343 -DE/DX = 0.0 ! ! D25 D(11,7,9,10) -177.9058 -DE/DX = 0.0 ! ! D26 D(8,7,11,12) -11.4924 -DE/DX = 0.0 ! ! D27 D(8,7,11,13) 167.3557 -DE/DX = 0.0 ! ! D28 D(9,7,11,12) 167.3557 -DE/DX = 0.0 ! ! D29 D(9,7,11,13) -13.7962 -DE/DX = 0.0 ! ! D30 D(7,11,13,2) -1.9341 -DE/DX = 0.0 ! ! D31 D(7,11,13,14) -177.9059 -DE/DX = 0.0 ! ! D32 D(12,11,13,2) 176.8889 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) 0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C6H8|ST4215|19-Oct -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.2025256616,-0.7375442999,0.2254 896772|C,-1.2043125819,0.7346918877,-0.2251637872|H,-2.0437852791,-1.2 701691079,-0.2334453907|H,-1.3681533879,-0.7900099655,1.3153775153|H,- 1.3702822314,0.786765656,-1.3150183738|H,-2.0467383093,1.2653245026,0. 2339400267|C,1.2528845852,-0.7224650044,-0.1187150477|H,2.2041550433,- 1.2188722209,-0.2972834404|C,0.1071842557,-1.4233551964,-0.0926791735| H,0.1104806575,-2.5019112084,-0.2348226392|C,1.2511951863,0.7254223103 ,0.1185526418|H,2.2013237147,1.2240789432,0.2969331099|C,0.1038347219, 1.4236000178,0.0927426613|H,0.1046072863,2.5021606859,0.2348872204||Ve 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WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 2 minutes 16.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 14:00:51 2017.