Entering Gaussian System, Link 0=g03 Input=..\a0005.gjf Output=..\a0005.log Initial command: l1.exe .\gxx.inp ..\a0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2264. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 09-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------- # b3lyp/6-31g* opt pop=full gfprint freq=raman ---------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-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=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Isobutane((CH3)3CH) ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41838 -0.17516 -0.32267 C 0.11689 -0.16887 -0.3114 C 0.66408 1.26559 -0.32217 H 0.30301 1.82459 -1.19386 H -1.81376 -1.19779 -0.34772 H -1.81405 0.35907 -1.19488 H -1.81768 0.31372 0.57589 H 0.4618 -0.66712 -1.23012 H 0.34798 1.8112 0.57685 H 1.76042 1.27504 -0.34788 C 0.66416 -0.9602 0.88497 H 1.76045 -0.98748 0.87817 H 0.3489 -0.50389 1.83276 H 0.30245 -1.99548 0.87843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5353 estimate D2E/DX2 ! ! R2 R(1,5) 1.0967 estimate D2E/DX2 ! ! R3 R(1,6) 1.0967 estimate D2E/DX2 ! ! R4 R(1,7) 1.0981 estimate D2E/DX2 ! ! R5 R(2,3) 1.5353 estimate D2E/DX2 ! ! R6 R(2,8) 1.1006 estimate D2E/DX2 ! ! R7 R(2,11) 1.5353 estimate D2E/DX2 ! ! R8 R(3,4) 1.0967 estimate D2E/DX2 ! ! R9 R(3,9) 1.0981 estimate D2E/DX2 ! ! R10 R(3,10) 1.0967 estimate D2E/DX2 ! ! R11 R(11,12) 1.0967 estimate D2E/DX2 ! ! R12 R(11,13) 1.0981 estimate D2E/DX2 ! ! R13 R(11,14) 1.0967 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.3765 estimate D2E/DX2 ! ! A2 A(2,1,6) 111.3843 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.8416 estimate D2E/DX2 ! ! A4 A(5,1,6) 107.8179 estimate D2E/DX2 ! ! A5 A(5,1,7) 107.6215 estimate D2E/DX2 ! ! A6 A(6,1,7) 107.6217 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.1099 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.7829 estimate D2E/DX2 ! ! A9 A(1,2,11) 111.1041 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.7837 estimate D2E/DX2 ! ! A11 A(3,2,11) 111.1 estimate D2E/DX2 ! ! A12 A(8,2,11) 107.7847 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.3755 estimate D2E/DX2 ! ! A14 A(2,3,9) 110.8479 estimate D2E/DX2 ! ! A15 A(2,3,10) 111.3768 estimate D2E/DX2 ! ! A16 A(4,3,9) 107.6201 estimate D2E/DX2 ! ! A17 A(4,3,10) 107.8252 estimate D2E/DX2 ! ! A18 A(9,3,10) 107.6182 estimate D2E/DX2 ! ! A19 A(2,11,12) 111.367 estimate D2E/DX2 ! ! A20 A(2,11,13) 110.8584 estimate D2E/DX2 ! ! A21 A(2,11,14) 111.3685 estimate D2E/DX2 ! ! A22 A(12,11,13) 107.6184 estimate D2E/DX2 ! ! A23 A(12,11,14) 107.83 estimate D2E/DX2 ! ! A24 A(13,11,14) 107.6218 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 178.1657 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 60.284 estimate D2E/DX2 ! ! D3 D(5,1,2,11) -57.5957 estimate D2E/DX2 ! ! D4 D(6,1,2,3) 57.7569 estimate D2E/DX2 ! ! D5 D(6,1,2,8) -60.1248 estimate D2E/DX2 ! ! D6 D(6,1,2,11) -178.0045 estimate D2E/DX2 ! ! D7 D(7,1,2,3) -62.0414 estimate D2E/DX2 ! ! D8 D(7,1,2,8) -179.9232 estimate D2E/DX2 ! ! D9 D(7,1,2,11) 62.1972 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -57.6969 estimate D2E/DX2 ! ! D11 D(1,2,3,9) 62.0977 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -178.1092 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 60.1843 estimate D2E/DX2 ! ! D14 D(8,2,3,9) 179.9789 estimate D2E/DX2 ! ! D15 D(8,2,3,10) -60.228 estimate D2E/DX2 ! ! D16 D(11,2,3,4) 178.0621 estimate D2E/DX2 ! ! D17 D(11,2,3,9) -62.1432 estimate D2E/DX2 ! ! D18 D(11,2,3,10) 57.6499 estimate D2E/DX2 ! ! D19 D(1,2,11,12) 178.0547 estimate D2E/DX2 ! ! D20 D(1,2,11,13) -62.1514 estimate D2E/DX2 ! ! D21 D(1,2,11,14) 57.6477 estimate D2E/DX2 ! ! D22 D(3,2,11,12) -57.7011 estimate D2E/DX2 ! ! D23 D(3,2,11,13) 62.0928 estimate D2E/DX2 ! ! D24 D(3,2,11,14) -178.1081 estimate D2E/DX2 ! ! D25 D(8,2,11,12) 60.1761 estimate D2E/DX2 ! ! D26 D(8,2,11,13) 179.97 estimate D2E/DX2 ! ! D27 D(8,2,11,14) -60.2308 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418378 -0.175156 -0.322669 2 6 0 0.116888 -0.168875 -0.311404 3 6 0 0.664077 1.265591 -0.322174 4 1 0 0.303013 1.824594 -1.193858 5 1 0 -1.813761 -1.197785 -0.347721 6 1 0 -1.814054 0.359073 -1.194883 7 1 0 -1.817678 0.313718 0.575894 8 1 0 0.461804 -0.667118 -1.230116 9 1 0 0.347982 1.811204 0.576854 10 1 0 1.760423 1.275037 -0.347879 11 6 0 0.664158 -0.960203 0.884971 12 1 0 1.760452 -0.987483 0.878172 13 1 0 0.348903 -0.503895 1.832758 14 1 0 0.302451 -1.995485 0.878429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535321 0.000000 3 C 2.532266 1.535325 0.000000 4 H 2.778697 2.187986 1.096670 0.000000 5 H 1.096688 2.188009 3.494074 3.785690 0.000000 6 H 1.096686 2.188105 2.779304 2.574825 1.772425 7 H 1.098113 2.182370 2.805654 3.148348 1.771362 8 H 2.144895 1.100566 2.144909 2.497029 2.497684 9 H 2.806207 2.182457 1.098117 1.771333 3.818637 10 H 3.494063 2.188017 1.096688 1.772495 4.346222 11 C 2.532124 1.535258 2.532065 3.493858 2.777780 12 H 3.493831 2.187810 2.778346 3.784866 3.784447 13 H 2.806638 2.182544 2.806090 3.818948 3.148506 14 H 2.778036 2.187839 3.493828 4.345960 2.572572 6 7 8 9 10 6 H 0.000000 7 H 1.771362 0.000000 8 H 2.496767 3.069161 0.000000 9 H 3.149943 2.632973 3.069231 0.000000 10 H 3.785934 3.818416 2.497342 1.771326 0.000000 11 C 3.493969 2.806762 2.144864 2.806350 2.778131 12 H 4.346018 3.819360 2.496797 3.149368 2.573363 13 H 3.819648 2.634820 3.069297 2.633814 3.148359 14 H 3.784464 3.149427 2.497181 3.818887 3.784947 11 12 13 14 11 C 0.000000 12 H 1.096655 0.000000 13 H 1.098135 1.771316 0.000000 14 H 1.096669 1.772522 1.771367 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 -1.365034 -0.523525 -0.095900 2 6 0 -0.000025 -0.000016 0.373033 3 6 0 1.135957 -0.920284 -0.095876 4 1 0 0.994449 -1.945974 0.265539 5 1 0 -2.182396 0.112935 0.264048 6 1 0 -1.548531 -1.542270 0.266325 7 1 0 -1.419229 -0.545786 -1.192449 8 1 0 -0.000046 -0.000023 1.473599 9 1 0 1.181352 -0.957522 -1.192422 10 1 0 2.110056 -0.568601 0.264920 11 6 0 0.229092 1.443812 -0.095884 12 1 0 1.188093 1.833935 0.265741 13 1 0 0.238872 1.501890 -1.192439 14 1 0 -0.562562 2.111499 0.264895 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7382286 7.7369694 4.4798893 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.579540098509 -0.989318608648 -0.181224554782 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 -2.579540098509 -0.989318608648 -0.181224554782 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 -2.579540098509 -0.989318608648 -0.181224554782 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.579540098509 -0.989318608648 -0.181224554782 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.000046566653 -0.000030914594 0.704930408172 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 -0.000046566653 -0.000030914594 0.704930408172 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 -0.000046566653 -0.000030914594 0.704930408172 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.000046566653 -0.000030914594 0.704930408172 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.146647302193 -1.739085606333 -0.181178701818 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.146647302193 -1.739085606333 -0.181178701818 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.146647302193 -1.739085606333 -0.181178701818 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.146647302193 -1.739085606333 -0.181178701818 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 1.879235581106 -3.677358104442 0.501796206248 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 1.879235581106 -3.677358104442 0.501796206248 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -4.124131221891 0.213415763147 0.498978428762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -4.124131221891 0.213415763147 0.498978428762 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.926300059306 -2.914467293564 0.503281256552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -2.926300059306 -2.914467293564 0.503281256552 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.681953372970 -1.031385341196 -2.253402600148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -2.681953372970 -1.031385341196 -2.253402600148 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -0.000087032983 -0.000043104633 2.784699144260 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 -0.000087032983 -0.000043104633 2.784699144260 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 2.232432470189 -1.809454208029 -2.253351241270 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 2.232432470189 -1.809454208029 -2.253351241270 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 25 S 3 bf 58 - 58 3.987428828263 -1.074500358719 0.500626761293 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 26 S 1 bf 59 - 59 3.987428828263 -1.074500358719 0.500626761293 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 27 S 6 bf 60 - 60 0.432921054706 2.728408684589 -0.181194135842 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 28 SP 3 bf 61 - 64 0.432921054706 2.728408684589 -0.181194135842 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 29 SP 1 bf 65 - 68 0.432921054706 2.728408684589 -0.181194135842 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 30 D 1 bf 69 - 74 0.432921054706 2.728408684589 -0.181194135842 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 2.245169921506 3.465634721087 0.502177578751 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 2.245169921506 3.465634721087 0.502177578751 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 33 S 3 bf 77 - 77 0.451402521128 2.838161304415 -2.253382713729 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 34 S 1 bf 78 - 78 0.451402521128 2.838161304415 -2.253382713729 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 35 S 3 bf 79 - 79 -1.063087785462 3.990155291850 0.500579084895 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 36 S 1 bf 80 - 80 -1.063087785462 3.990155291850 0.500579084895 0.1612777588D+00 0.1000000000D+01 There are 80 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0748961609 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 of the initial guess is 1-A. 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. Keep R1 integrals in memory in canonical form, NReq= 6095060. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -158.458806007 A.U. after 12 cycles Convg = 0.3636D-08 -V/T = 2.0105 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18495 -10.16854 -10.16854 -10.16852 -0.79481 Alpha occ. eigenvalues -- -0.67633 -0.67632 -0.55477 -0.45677 -0.42489 Alpha occ. eigenvalues -- -0.42486 -0.37864 -0.37862 -0.35892 -0.32240 Alpha occ. eigenvalues -- -0.32237 -0.31768 Alpha virt. eigenvalues -- 0.08602 0.13719 0.15435 0.15438 0.15855 Alpha virt. eigenvalues -- 0.15855 0.17605 0.19675 0.19677 0.22652 Alpha virt. eigenvalues -- 0.22761 0.25996 0.26001 0.51328 0.51337 Alpha virt. eigenvalues -- 0.52241 0.53924 0.53927 0.64102 0.71811 Alpha virt. eigenvalues -- 0.72220 0.72223 0.73934 0.73944 0.86935 Alpha virt. eigenvalues -- 0.87760 0.89682 0.89688 0.89920 0.91750 Alpha virt. eigenvalues -- 0.94041 0.94044 0.96703 0.98777 0.98780 Alpha virt. eigenvalues -- 1.01577 1.42738 1.42768 1.44726 1.44752 Alpha virt. eigenvalues -- 1.64945 1.73170 1.79339 1.79346 1.95106 Alpha virt. eigenvalues -- 1.95121 2.00954 2.08385 2.08403 2.13595 Alpha virt. eigenvalues -- 2.24083 2.24657 2.24660 2.27063 2.48389 Alpha virt. eigenvalues -- 2.50889 2.50891 2.70222 2.70229 4.14858 Alpha virt. eigenvalues -- 4.29040 4.29043 4.55718 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18495 -10.16854 -10.16854 -10.16852 -0.79481 1 1 C 1S 0.00626 -0.47733 -0.67231 0.55319 -0.09190 2 2S 0.00004 -0.02423 -0.03399 0.02753 0.17285 3 2PX 0.00001 -0.00010 -0.00001 -0.00008 0.05005 4 2PY 0.00000 0.00008 -0.00011 -0.00006 0.01920 5 2PZ -0.00004 0.00005 0.00005 0.00002 0.01246 6 3S 0.00534 0.00877 0.01189 -0.00825 0.13596 7 3PX 0.00215 0.00086 0.00057 -0.00002 0.00736 8 3PY 0.00082 -0.00026 0.00074 0.00012 0.00281 9 3PZ 0.00064 -0.00016 -0.00009 -0.00037 0.00227 10 4XX -0.00038 0.00440 0.00618 -0.00516 0.00452 11 4YY -0.00020 0.00431 0.00613 -0.00514 -0.00071 12 4ZZ -0.00017 0.00430 0.00611 -0.00519 -0.00128 13 4XY -0.00009 0.00001 0.00006 0.00000 0.00271 14 4XZ -0.00014 0.00002 0.00005 -0.00003 0.00207 15 4YZ -0.00005 0.00004 -0.00001 -0.00002 0.00079 16 2 C 1S 0.99314 -0.00119 0.00129 -0.01107 -0.14485 17 2S 0.05021 -0.00008 0.00008 -0.00070 0.27531 18 2PX 0.00000 -0.00010 -0.00005 0.00000 0.00001 19 2PY 0.00000 0.00005 -0.00010 -0.00002 0.00003 20 2PZ -0.00011 0.00001 -0.00001 0.00006 -0.02404 21 3S -0.02267 0.00059 -0.00064 0.00551 0.21171 22 3PX 0.00000 0.00217 0.00114 -0.00010 0.00002 23 3PY 0.00000 -0.00111 0.00216 0.00037 -0.00001 24 3PZ 0.00137 -0.00004 0.00004 -0.00032 -0.00257 25 4XX -0.00869 -0.00004 0.00015 -0.00031 -0.00087 26 4YY -0.00869 -0.00003 -0.00008 -0.00034 -0.00087 27 4ZZ -0.00853 -0.00001 0.00001 -0.00008 -0.00260 28 4XY 0.00000 0.00014 0.00000 -0.00001 0.00000 29 4XZ 0.00000 0.00010 0.00005 0.00000 0.00000 30 4YZ 0.00000 -0.00005 0.00010 0.00002 0.00000 31 3 C 1S 0.00626 0.84978 -0.22208 0.46306 -0.09191 32 2S 0.00004 0.04298 -0.01119 0.02297 0.17286 33 2PX 0.00000 -0.00007 -0.00009 0.00007 -0.04165 34 2PY 0.00000 0.00002 -0.00012 -0.00008 0.03375 35 2PZ -0.00004 -0.00007 0.00001 0.00002 0.01246 36 3S 0.00534 -0.01510 0.00380 -0.00662 0.13596 37 3PX -0.00179 0.00090 0.00030 -0.00007 -0.00612 38 3PY 0.00145 -0.00054 0.00069 0.00014 0.00496 39 3PZ 0.00064 0.00014 0.00001 -0.00039 0.00225 40 4XX -0.00032 -0.00780 0.00201 -0.00433 0.00263 41 4YY -0.00027 -0.00776 0.00207 -0.00432 0.00117 42 4ZZ -0.00017 -0.00771 0.00203 -0.00437 -0.00128 43 4XY 0.00013 0.00007 -0.00002 0.00000 -0.00397 44 4XZ 0.00012 0.00003 -0.00003 0.00002 -0.00172 45 4YZ -0.00010 -0.00004 -0.00002 -0.00002 0.00139 46 4 H 1S -0.00017 -0.00002 0.00006 -0.00006 0.04709 47 2S -0.00013 0.00234 -0.00009 0.00134 0.00829 48 5 H 1S -0.00017 0.00004 -0.00001 -0.00008 0.04709 49 2S -0.00013 -0.00086 -0.00211 0.00145 0.00830 50 6 H 1S -0.00017 -0.00003 0.00005 -0.00006 0.04708 51 2S -0.00013 -0.00162 -0.00143 0.00161 0.00828 52 7 H 1S -0.00020 -0.00005 -0.00003 -0.00011 0.04942 53 2S -0.00001 -0.00159 -0.00209 0.00119 0.01004 54 8 H 1S 0.00015 -0.00003 0.00003 -0.00027 0.07616 55 2S 0.00290 0.00000 0.00000 -0.00004 0.01139 56 9 H 1S -0.00020 0.00004 0.00000 -0.00012 0.04942 57 2S -0.00001 0.00267 -0.00064 0.00090 0.01003 58 10 H 1S -0.00017 -0.00004 -0.00003 -0.00007 0.04710 59 2S -0.00013 0.00213 -0.00109 0.00124 0.00830 60 11 C 1S 0.00626 -0.18987 0.69620 0.68200 -0.09193 61 2S 0.00004 -0.00967 0.03532 0.03405 0.17290 62 2PX 0.00000 -0.00014 -0.00006 0.00002 -0.00840 63 2PY -0.00001 0.00006 -0.00008 0.00008 -0.05296 64 2PZ -0.00004 0.00002 -0.00007 0.00000 0.01248 65 3S 0.00534 0.00360 -0.01272 -0.01056 0.13601 66 3PX -0.00036 0.00065 0.00039 -0.00002 -0.00123 67 3PY -0.00227 -0.00044 0.00095 0.00015 -0.00779 68 3PZ 0.00064 -0.00010 0.00021 -0.00034 0.00226 69 4XX -0.00018 0.00170 -0.00630 -0.00631 -0.00144 70 4YY -0.00040 0.00175 -0.00640 -0.00635 0.00524 71 4ZZ -0.00017 0.00170 -0.00628 -0.00636 -0.00128 72 4XY -0.00004 -0.00003 -0.00003 0.00000 0.00126 73 4XZ 0.00002 -0.00004 -0.00001 0.00001 -0.00035 74 4YZ 0.00015 -0.00001 0.00004 0.00004 -0.00219 75 12 H 1S -0.00017 -0.00005 -0.00002 -0.00007 0.04711 76 2S -0.00013 -0.00098 0.00165 0.00190 0.00830 77 13 H 1S -0.00020 -0.00003 0.00007 -0.00010 0.04943 78 2S -0.00001 -0.00067 0.00230 0.00160 0.01003 79 14 H 1S -0.00017 0.00004 0.00001 -0.00008 0.04711 80 2S -0.00013 0.00000 0.00198 0.00183 0.00830 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.67633 -0.67632 -0.55477 -0.45677 -0.42489 1 1 C 1S -0.16082 0.02359 0.05791 -0.01086 -0.01266 2 2S 0.31065 -0.04558 -0.11554 0.02101 0.02301 3 2PX -0.02390 0.01447 0.12015 -0.15308 -0.07594 4 2PY -0.01387 -0.02654 0.04606 -0.05864 -0.18581 5 2PZ -0.00082 0.00012 0.08303 0.14890 -0.07227 6 3S 0.29556 -0.04336 -0.12589 0.02941 0.05041 7 3PX -0.01321 0.00604 0.03800 -0.06241 -0.03638 8 3PY -0.00683 -0.00968 0.01458 -0.02390 -0.08478 9 3PZ -0.00216 0.00032 0.03194 0.06544 -0.02866 10 4XX -0.00407 0.00176 0.00872 -0.00345 -0.00566 11 4YY 0.00098 -0.00131 -0.00296 0.00823 0.00320 12 4ZZ 0.00129 -0.00019 -0.00389 -0.00376 0.00480 13 4XY -0.00301 -0.00105 0.00607 -0.00605 0.00059 14 4XZ -0.00200 0.00063 0.00753 -0.00020 -0.00143 15 4YZ -0.00091 -0.00075 0.00288 -0.00011 -0.00597 16 2 C 1S -0.00001 0.00000 -0.12899 0.03277 0.00000 17 2S 0.00002 0.00001 0.26674 -0.07177 -0.00002 18 2PX -0.12811 0.07199 0.00000 0.00000 0.21167 19 2PY -0.07200 -0.12811 -0.00001 0.00004 -0.02849 20 2PZ 0.00000 0.00000 0.12852 0.26180 0.00001 21 3S 0.00001 0.00002 0.26692 -0.07567 0.00002 22 3PX -0.03402 0.01910 0.00001 0.00001 0.09375 23 3PY -0.01912 -0.03401 -0.00002 0.00002 -0.01260 24 3PZ 0.00000 -0.00001 0.04958 0.10787 0.00000 25 4XX 0.00812 0.00540 -0.01095 0.00196 0.00199 26 4YY -0.00812 -0.00540 -0.01095 0.00195 -0.00199 27 4ZZ 0.00000 0.00000 0.00701 0.00551 0.00000 28 4XY 0.00624 -0.00938 0.00000 0.00000 0.00653 29 4XZ 0.00662 -0.00372 0.00000 0.00000 -0.00341 30 4YZ 0.00372 0.00662 0.00000 0.00000 0.00046 31 3 C 1S 0.05996 -0.15108 0.05791 -0.01087 0.01231 32 2S -0.11581 0.29183 -0.11554 0.02104 -0.02240 33 2PX -0.02562 0.01288 -0.09999 0.12740 -0.00400 34 2PY -0.01547 -0.02482 0.08099 -0.10315 0.20750 35 2PZ 0.00030 -0.00077 0.08304 0.14889 0.07033 36 3S -0.11018 0.27766 -0.12591 0.02939 -0.04904 37 3PX -0.01091 0.00816 -0.03162 0.05196 -0.00346 38 3PY -0.00471 -0.01199 0.02561 -0.04206 0.09517 39 3PZ 0.00081 -0.00203 0.03194 0.06545 0.02788 40 4XX 0.00242 -0.00154 0.00451 0.00076 0.00533 41 4YY -0.00127 -0.00137 0.00125 0.00402 -0.00296 42 4ZZ -0.00048 0.00121 -0.00389 -0.00375 -0.00466 43 4XY -0.00114 0.00400 -0.00887 0.00886 -0.00239 44 4XZ -0.00118 0.00138 -0.00627 0.00017 0.00083 45 4YZ -0.00016 -0.00157 0.00507 -0.00015 0.00639 46 4 H 1S -0.03322 0.11157 -0.06505 0.08505 -0.11209 47 2S -0.00760 0.03209 -0.03405 0.06314 -0.07782 48 5 H 1S 0.11322 -0.02702 -0.06510 0.08495 -0.03749 49 2S 0.03158 -0.00947 -0.03408 0.06306 -0.04208 50 6 H 1S 0.11622 -0.00667 -0.06504 0.08513 0.10686 51 2S 0.03297 -0.00002 -0.03404 0.06320 0.07334 52 7 H 1S 0.10990 -0.01610 -0.09193 -0.07217 0.05908 53 2S 0.02992 -0.00437 -0.04796 -0.05842 0.03996 54 8 H 1S 0.00001 0.00000 0.16562 0.11832 0.00000 55 2S 0.00000 0.00000 0.07774 0.09332 0.00000 56 9 H 1S -0.04097 0.10324 -0.09194 -0.07214 -0.05742 57 2S -0.01115 0.02811 -0.04797 -0.05840 -0.03884 58 10 H 1S -0.05233 0.10398 -0.06507 0.08503 0.04453 59 2S -0.01647 0.02856 -0.03407 0.06312 0.04737 60 11 C 1S 0.10084 0.12746 0.05791 -0.01086 0.00034 61 2S -0.19478 -0.24620 -0.11555 0.02101 -0.00062 62 2PX -0.02615 0.01517 -0.02017 0.02567 0.30071 63 2PY -0.01317 -0.02430 -0.12709 0.16183 -0.05145 64 2PZ 0.00050 0.00063 0.08304 0.14889 0.00196 65 3S -0.18533 -0.23426 -0.12591 0.02936 -0.00137 66 3PX -0.01022 0.00511 -0.00638 0.01047 0.13599 67 3PY -0.00776 -0.01267 -0.04019 0.06597 -0.02332 68 3PZ 0.00136 0.00172 0.03195 0.06544 0.00078 69 4XX -0.00077 -0.00184 -0.00459 0.00985 0.00210 70 4YY 0.00272 0.00429 0.01035 -0.00507 -0.00205 71 4ZZ -0.00081 -0.00102 -0.00389 -0.00375 -0.00011 72 4XY 0.00230 -0.00015 0.00281 -0.00280 0.00769 73 4XZ -0.00094 0.00030 -0.00126 0.00005 0.01041 74 4YZ -0.00124 -0.00181 -0.00796 0.00022 -0.00174 75 12 H 1S -0.08001 -0.08455 -0.06506 0.08505 0.14955 76 2S -0.02399 -0.02262 -0.03405 0.06314 0.11985 77 13 H 1S -0.06891 -0.08709 -0.09195 -0.07214 -0.00150 78 2S -0.01876 -0.02371 -0.04797 -0.05839 -0.00101 79 14 H 1S -0.06386 -0.09731 -0.06507 0.08498 -0.15150 80 2S -0.01648 -0.02855 -0.03407 0.06309 -0.12076 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.42486 -0.37864 -0.37862 -0.35892 -0.32240 1 1 C 1S -0.00690 0.00027 0.00021 -0.00001 0.02955 2 2S 0.01256 -0.00238 -0.00189 0.00001 -0.06130 3 2PX -0.16592 0.05948 0.01440 -0.09602 -0.32115 4 2PY 0.22307 -0.02613 0.06637 0.25024 -0.08017 5 2PZ -0.03956 -0.28037 -0.22604 0.00018 -0.01901 6 3S 0.02751 0.01093 0.00881 0.00003 -0.12824 7 3PX -0.07616 0.03657 0.00699 -0.04477 -0.16521 8 3PY 0.10048 -0.01882 0.04342 0.11667 -0.04393 9 3PZ -0.01567 -0.13664 -0.11022 0.00010 -0.02251 10 4XX 0.00223 -0.00712 -0.00316 0.00937 0.00177 11 4YY -0.00352 -0.00781 -0.00885 -0.00932 0.00843 12 4ZZ 0.00258 0.01583 0.01275 -0.00005 -0.00103 13 4XY -0.00652 0.00325 -0.00069 -0.01205 -0.00952 14 4XZ -0.00507 0.00412 0.00310 -0.00314 -0.00898 15 4YZ 0.00798 0.00130 0.00164 0.00822 -0.00235 16 2 C 1S -0.00001 0.00001 0.00000 0.00000 -0.00002 17 2S 0.00003 -0.00003 0.00001 0.00000 0.00006 18 2PX 0.02851 0.03244 0.05593 -0.00001 0.34227 19 2PY 0.21174 0.05585 -0.03246 0.00001 0.04418 20 2PZ -0.00009 0.00002 -0.00005 -0.00002 -0.00072 21 3S -0.00001 -0.00004 -0.00001 -0.00001 0.00000 22 3PX 0.01264 0.02351 0.04045 0.00000 0.13325 23 3PY 0.09378 0.04049 -0.02349 0.00002 0.01721 24 3PZ -0.00001 0.00000 0.00001 0.00001 -0.00030 25 4XX 0.00565 -0.00663 0.00036 0.00000 -0.00875 26 4YY -0.00565 0.00663 -0.00036 0.00000 0.00880 27 4ZZ -0.00001 0.00000 0.00000 0.00000 -0.00007 28 4XY -0.00229 -0.00041 -0.00766 0.00000 -0.01479 29 4XZ -0.00046 0.00535 0.00922 0.00000 -0.00853 30 4YZ -0.00341 0.00922 -0.00535 0.00000 -0.00110 31 3 C 1S -0.00749 0.00006 -0.00034 0.00000 -0.02103 32 2S 0.01363 -0.00048 0.00302 -0.00001 0.04362 33 2PX 0.22730 -0.05247 0.03840 -0.16868 -0.25917 34 2PY 0.15123 -0.05028 -0.04558 -0.20817 0.05107 35 2PZ -0.04294 -0.05552 0.35588 -0.00010 0.01411 36 3S 0.02986 0.00216 -0.01381 0.00000 0.09130 37 3PX 0.10380 -0.03463 0.02225 -0.07865 -0.12902 38 3PY 0.06758 -0.03413 -0.02771 -0.09705 0.03270 39 3PZ -0.01703 -0.02705 0.17348 -0.00006 0.01625 40 4XX 0.00475 -0.00429 0.00845 -0.01371 -0.01417 41 4YY -0.00618 0.00133 0.01049 0.01369 0.00698 42 4ZZ 0.00283 0.00313 -0.02008 0.00002 0.00066 43 4XY 0.00342 -0.00119 0.00295 -0.00336 -0.00930 44 4XZ 0.00727 -0.00097 0.00420 -0.00553 -0.00709 45 4YZ 0.00572 0.00016 -0.00352 -0.00684 0.00162 46 4 H 1S -0.10800 0.02186 0.10242 0.14750 0.02157 47 2S -0.09349 0.01255 0.08552 0.13038 0.01670 48 5 H 1S 0.15115 -0.09934 -0.03203 0.14778 0.11116 49 2S 0.11420 -0.08008 -0.03165 0.13062 0.13364 50 6 H 1S -0.11302 -0.05292 -0.09061 -0.14744 0.05824 51 2S -0.09695 -0.04843 -0.07184 -0.13034 0.07483 52 7 H 1S 0.03205 0.18093 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0.71132 5 2PZ 0.70854 6 3S 0.63554 7 3PX 0.29755 8 3PY 0.34130 9 3PZ 0.34505 10 4XX -0.00050 11 4YY 0.00524 12 4ZZ 0.00701 13 4XY 0.00822 14 4XZ 0.00418 15 4YZ 0.00327 16 2 C 1S 1.99229 17 2S 0.68188 18 2PX 0.68430 19 2PY 0.68432 20 2PZ 0.70833 21 3S 0.55717 22 3PX 0.22295 23 3PY 0.22294 24 3PZ 0.28407 25 4XX -0.00314 26 4YY -0.00314 27 4ZZ 0.00867 28 4XY 0.01048 29 4XZ 0.00495 30 4YZ 0.00495 31 3 C 1S 1.99190 32 2S 0.67807 33 2PX 0.70318 34 2PY 0.70675 35 2PZ 0.70853 36 3S 0.63554 37 3PX 0.31333 38 3PY 0.32554 39 3PZ 0.34506 40 4XX 0.00284 41 4YY 0.00444 42 4ZZ 0.00700 43 4XY 0.00568 44 4XZ 0.00385 45 4YZ 0.00360 46 4 H 1S 0.52737 47 2S 0.33393 48 5 H 1S 0.52737 49 2S 0.33395 50 6 H 1S 0.52737 51 2S 0.33394 52 7 H 1S 0.52644 53 2S 0.33626 54 8 H 1S 0.53491 55 2S 0.34219 56 9 H 1S 0.52643 57 2S 0.33625 58 10 H 1S 0.52737 59 2S 0.33394 60 11 C 1S 1.99190 61 2S 0.67807 62 2PX 0.71310 63 2PY 0.69686 64 2PZ 0.70854 65 3S 0.63554 66 3PX 0.34741 67 3PY 0.29146 68 3PZ 0.34506 69 4XX 0.00519 70 4YY -0.00218 71 4ZZ 0.00700 72 4XY 0.00994 73 4XZ 0.00314 74 4YZ 0.00432 75 12 H 1S 0.52738 76 2S 0.33392 77 13 H 1S 0.52642 78 2S 0.33626 79 14 H 1S 0.52738 80 2S 0.33394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098596 0.388111 -0.054200 -0.003690 0.370460 0.370439 2 C 0.388111 4.795419 0.388112 -0.029778 -0.029783 -0.029760 3 C -0.054200 0.388112 5.098608 0.370446 0.005217 -0.003687 4 H -0.003690 -0.029778 0.370446 0.581449 -0.000045 0.004002 5 H 0.370460 -0.029783 0.005217 -0.000045 0.581454 -0.030537 6 H 0.370439 -0.029760 -0.003687 0.004002 -0.030537 0.581464 7 H 0.371987 -0.034605 -0.005676 -0.000240 -0.031828 -0.031833 8 H -0.047535 0.383652 -0.047528 -0.003430 -0.003413 -0.003437 9 H -0.005672 -0.034589 0.371981 -0.031831 -0.000042 -0.000240 10 H 0.005217 -0.029781 0.370453 -0.030527 -0.000187 -0.000046 11 C -0.054258 0.388172 -0.054260 0.005220 -0.003718 0.005218 12 H 0.005221 -0.029775 -0.003699 -0.000045 -0.000045 -0.000187 13 H -0.005651 -0.034595 -0.005666 -0.000042 -0.000240 -0.000043 14 H -0.003710 -0.029792 0.005221 -0.000187 0.004022 -0.000045 7 8 9 10 11 12 1 C 0.371987 -0.047535 -0.005672 0.005217 -0.054258 0.005221 2 C -0.034605 0.383652 -0.034589 -0.029781 0.388172 -0.029775 3 C -0.005676 -0.047528 0.371981 0.370453 -0.054260 -0.003699 4 H -0.000240 -0.003430 -0.031831 -0.030527 0.005220 -0.000045 5 H -0.031828 -0.003413 -0.000042 -0.000187 -0.003718 -0.000045 6 H -0.031833 -0.003437 -0.000240 -0.000046 0.005218 -0.000187 7 H 0.584890 0.005916 0.005036 -0.000042 -0.005645 -0.000043 8 H 0.005916 0.638854 0.005915 -0.003423 -0.047522 -0.003436 9 H 0.005036 0.005915 0.584878 -0.031836 -0.005661 -0.000241 10 H -0.000042 -0.003423 -0.031836 0.581457 -0.003703 0.004014 11 C -0.005645 -0.047522 -0.005661 -0.003703 5.098631 0.370448 12 H -0.000043 -0.003436 -0.000241 0.004014 0.370448 0.581430 13 H 0.005016 0.005915 0.005027 -0.000240 0.371989 -0.031832 14 H -0.000240 -0.003423 -0.000043 -0.000045 0.370446 -0.030514 13 14 1 C -0.005651 -0.003710 2 C -0.034595 -0.029792 3 C -0.005666 0.005221 4 H -0.000042 -0.000187 5 H -0.000240 0.004022 6 H -0.000043 -0.000045 7 H 0.005016 -0.000240 8 H 0.005915 -0.003423 9 H 0.005027 -0.000043 10 H -0.000240 -0.000045 11 C 0.371989 0.370446 12 H -0.031832 -0.030514 13 H 0.584872 -0.031835 14 H -0.031835 0.581455 Mulliken atomic charges: 1 1 C -0.435315 2 C -0.061008 3 C -0.435323 4 H 0.138699 5 H 0.138684 6 H 0.138691 7 H 0.137307 8 H 0.122896 9 H 0.137318 10 H 0.138689 11 C -0.435356 12 H 0.138703 13 H 0.137325 14 H 0.138690 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020632 2 C 0.061887 3 C -0.020617 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.020638 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 355.6602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0852 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4618 YY= -28.4628 ZZ= -27.9667 XY= 0.0001 XZ= -0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1647 YY= -0.1657 ZZ= 0.3304 XY= 0.0001 XZ= -0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7510 YYY= -1.4718 ZZZ= -0.8524 XYY= -0.7521 XXY= 1.4724 XXZ= 1.0922 XZZ= 0.0012 YZZ= -0.0013 YYZ= 1.0924 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.7215 YYYY= -212.6981 ZZZZ= -63.2462 XXXY= 0.0003 XXXZ= 0.3380 YYYX= -0.0015 YYYZ= -0.6653 ZZZX= -0.0013 ZZZY= 0.0007 XXYY= -70.8984 XXZZ= -46.8896 YYZZ= -46.8781 XXYZ= 0.6604 YYXZ= -0.3387 ZZXY= 0.0031 N-N= 1.340748961609D+02 E-N=-6.335112874897D+02 KE= 1.568056548214D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18495 15.88852 2 (A)--O -10.16854 15.88315 3 (A)--O -10.16854 15.88314 4 (A)--O -10.16852 15.88112 5 (A)--O -0.79481 1.31622 6 (A)--O -0.67633 1.33038 7 (A)--O -0.67632 1.33040 8 (A)--O -0.55477 1.26773 9 (A)--O -0.45677 0.92188 10 (A)--O -0.42489 0.97108 11 (A)--O -0.42486 0.97117 12 (A)--O -0.37864 1.00805 13 (A)--O -0.37862 1.00815 14 (A)--O -0.35892 1.06477 15 (A)--O -0.32240 1.28318 16 (A)--O -0.32237 1.28320 17 (A)--O -0.31768 1.11068 18 (A)--V 0.08602 0.87008 19 (A)--V 0.13719 0.87578 20 (A)--V 0.15435 0.89466 21 (A)--V 0.15438 0.89525 22 (A)--V 0.15855 1.10987 23 (A)--V 0.15855 1.11043 24 (A)--V 0.17605 1.05050 25 (A)--V 0.19675 0.95505 26 (A)--V 0.19677 0.95487 27 (A)--V 0.22652 1.03979 28 (A)--V 0.22761 1.48037 29 (A)--V 0.25996 1.31960 30 (A)--V 0.26001 1.31966 31 (A)--V 0.51328 1.75653 32 (A)--V 0.51337 1.75674 33 (A)--V 0.52241 1.77788 34 (A)--V 0.53924 1.64850 35 (A)--V 0.53927 1.64837 36 (A)--V 0.64102 2.57129 37 (A)--V 0.71811 2.30929 38 (A)--V 0.72220 2.60757 39 (A)--V 0.72223 2.60650 40 (A)--V 0.73934 1.97537 41 (A)--V 0.73944 1.97633 42 (A)--V 0.86935 2.56379 43 (A)--V 0.87760 2.64516 44 (A)--V 0.89682 2.45120 45 (A)--V 0.89688 2.45125 46 (A)--V 0.89920 1.96528 47 (A)--V 0.91750 2.66001 48 (A)--V 0.94041 2.61710 49 (A)--V 0.94044 2.61743 50 (A)--V 0.96703 2.50101 51 (A)--V 0.98777 2.71750 52 (A)--V 0.98780 2.71731 53 (A)--V 1.01577 1.98887 54 (A)--V 1.42738 2.49967 55 (A)--V 1.42768 2.49992 56 (A)--V 1.44726 2.50606 57 (A)--V 1.44752 2.50622 58 (A)--V 1.64945 2.62673 59 (A)--V 1.73170 2.90261 60 (A)--V 1.79339 3.07994 61 (A)--V 1.79346 3.07996 62 (A)--V 1.95106 3.24856 63 (A)--V 1.95121 3.24874 64 (A)--V 2.00954 3.28645 65 (A)--V 2.08385 3.33766 66 (A)--V 2.08403 3.33792 67 (A)--V 2.13595 3.52491 68 (A)--V 2.24083 3.57560 69 (A)--V 2.24657 3.60469 70 (A)--V 2.24660 3.60473 71 (A)--V 2.27063 3.62183 72 (A)--V 2.48389 4.05329 73 (A)--V 2.50889 3.85004 74 (A)--V 2.50891 3.85004 75 (A)--V 2.70222 4.29304 76 (A)--V 2.70229 4.29319 77 (A)--V 4.14858 10.17102 78 (A)--V 4.29040 10.28660 79 (A)--V 4.29043 10.28659 80 (A)--V 4.55718 10.44048 Total kinetic energy from orbitals= 1.568056548214D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022169 -0.000000150 0.000003303 2 6 -0.000106273 0.000032860 -0.000014440 3 6 0.000010977 0.000029160 -0.000037043 4 1 -0.000002240 -0.000007699 0.000015980 5 1 -0.000007502 0.000016838 -0.000016581 6 1 0.000019783 0.000014014 -0.000000207 7 1 0.000020835 -0.000024265 0.000019107 8 1 0.000001417 0.000006601 0.000013933 9 1 0.000016038 -0.000033693 0.000022414 10 1 -0.000013442 -0.000010894 -0.000016255 11 6 0.000037679 0.000007271 -0.000024940 12 1 0.000024401 -0.000025403 0.000031985 13 1 0.000006121 0.000002235 -0.000007639 14 1 0.000014374 -0.000006875 0.000010383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106273 RMS 0.000024812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066269 RMS 0.000019925 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00299 0.00299 0.00300 0.03450 0.04777 Eigenvalues --- 0.04779 0.05405 0.05405 0.05407 0.05477 Eigenvalues --- 0.05477 0.05477 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16841 0.16842 0.28937 0.28937 Eigenvalues --- 0.28943 0.33620 0.33889 0.33891 0.33892 Eigenvalues --- 0.34051 0.34051 0.34051 0.34053 0.34053 Eigenvalues --- 0.340551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.53186767D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00188454 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90134 -0.00002 0.00000 -0.00006 -0.00006 2.90127 R2 2.07244 -0.00001 0.00000 -0.00003 -0.00003 2.07241 R3 2.07244 0.00000 0.00000 0.00001 0.00001 2.07244 R4 2.07513 -0.00001 0.00000 -0.00003 -0.00003 2.07511 R5 2.90134 -0.00002 0.00000 -0.00006 -0.00006 2.90128 R6 2.07977 -0.00001 0.00000 -0.00004 -0.00004 2.07973 R7 2.90122 0.00006 0.00000 0.00020 0.00020 2.90141 R8 2.07241 -0.00002 0.00000 -0.00005 -0.00005 2.07236 R9 2.07514 0.00000 0.00000 -0.00001 -0.00001 2.07513 R10 2.07244 -0.00001 0.00000 -0.00004 -0.00004 2.07240 R11 2.07238 0.00002 0.00000 0.00006 0.00006 2.07244 R12 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 R13 2.07240 0.00000 0.00000 0.00000 0.00000 2.07240 A1 1.94389 0.00002 0.00000 0.00013 0.00013 1.94401 A2 1.94402 -0.00004 0.00000 -0.00026 -0.00026 1.94376 A3 1.93455 -0.00002 0.00000 -0.00007 -0.00007 1.93448 A4 1.88178 0.00000 0.00000 -0.00002 -0.00002 1.88176 A5 1.87835 0.00000 0.00000 0.00004 0.00004 1.87839 A6 1.87835 0.00003 0.00000 0.00020 0.00020 1.87855 A7 1.93923 0.00001 0.00000 0.00004 0.00004 1.93928 A8 1.88117 -0.00001 0.00000 -0.00002 -0.00002 1.88114 A9 1.93913 0.00004 0.00000 0.00028 0.00028 1.93942 A10 1.88118 0.00000 0.00000 -0.00017 -0.00017 1.88101 A11 1.93906 -0.00004 0.00000 -0.00022 -0.00022 1.93884 A12 1.88120 0.00001 0.00000 0.00008 0.00008 1.88128 A13 1.94387 0.00000 0.00000 0.00007 0.00007 1.94394 A14 1.93466 -0.00003 0.00000 -0.00022 -0.00022 1.93445 A15 1.94389 -0.00001 0.00000 -0.00010 -0.00010 1.94379 A16 1.87832 0.00002 0.00000 0.00022 0.00022 1.87854 A17 1.88190 0.00000 0.00000 0.00003 0.00003 1.88194 A18 1.87829 0.00001 0.00000 0.00001 0.00001 1.87830 A19 1.94372 0.00007 0.00000 0.00045 0.00045 1.94418 A20 1.93484 -0.00003 0.00000 -0.00026 -0.00026 1.93458 A21 1.94375 0.00002 0.00000 0.00018 0.00018 1.94392 A22 1.87829 -0.00002 0.00000 -0.00018 -0.00018 1.87812 A23 1.88199 -0.00004 0.00000 -0.00011 -0.00011 1.88187 A24 1.87835 0.00000 0.00000 -0.00010 -0.00010 1.87825 D1 3.10958 -0.00001 0.00000 -0.00370 -0.00370 3.10588 D2 1.05215 -0.00001 0.00000 -0.00350 -0.00350 1.04866 D3 -1.00523 -0.00003 0.00000 -0.00374 -0.00374 -1.00898 D4 1.00805 0.00000 0.00000 -0.00358 -0.00358 1.00447 D5 -1.04938 0.00000 0.00000 -0.00338 -0.00338 -1.05275 D6 -3.10676 -0.00002 0.00000 -0.00362 -0.00362 -3.11039 D7 -1.08283 0.00000 0.00000 -0.00361 -0.00361 -1.08643 D8 -3.14025 0.00000 0.00000 -0.00341 -0.00341 3.13953 D9 1.08555 -0.00002 0.00000 -0.00365 -0.00365 1.08189 D10 -1.00700 0.00002 0.00000 0.00313 0.00313 -1.00387 D11 1.08381 0.00003 0.00000 0.00330 0.00330 1.08711 D12 -3.10859 0.00002 0.00000 0.00311 0.00311 -3.10549 D13 1.05041 0.00001 0.00000 0.00302 0.00302 1.05343 D14 3.14123 0.00002 0.00000 0.00319 0.00319 -3.13877 D15 -1.05118 0.00001 0.00000 0.00300 0.00300 -1.04818 D16 3.10777 -0.00001 0.00000 0.00289 0.00289 3.11066 D17 -1.08460 0.00000 0.00000 0.00306 0.00306 -1.08154 D18 1.00618 -0.00001 0.00000 0.00287 0.00287 1.00905 D19 3.10764 0.00001 0.00000 0.00049 0.00049 3.10813 D20 -1.08475 0.00000 0.00000 0.00039 0.00039 -1.08436 D21 1.00614 -0.00001 0.00000 0.00020 0.00020 1.00634 D22 -1.00707 0.00001 0.00000 0.00059 0.00059 -1.00649 D23 1.08372 0.00001 0.00000 0.00049 0.00049 1.08421 D24 -3.10857 0.00000 0.00000 0.00030 0.00030 -3.10827 D25 1.05027 0.00000 0.00000 0.00030 0.00030 1.05058 D26 3.14107 -0.00001 0.00000 0.00020 0.00020 3.14127 D27 -1.05123 -0.00002 0.00000 0.00002 0.00002 -1.05121 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007120 0.001800 NO RMS Displacement 0.001885 0.001200 NO Predicted change in Energy=-3.765959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418427 -0.175268 -0.323068 2 6 0 0.116803 -0.169074 -0.311300 3 6 0 0.664134 1.265298 -0.322640 4 1 0 0.300929 1.824912 -1.193012 5 1 0 -1.813960 -1.197733 -0.351489 6 1 0 -1.813542 0.361694 -1.193862 7 1 0 -1.817913 0.310855 0.576886 8 1 0 0.461960 -0.667628 -1.229727 9 1 0 0.350473 1.810168 0.577683 10 1 0 1.760392 1.274509 -0.351159 11 6 0 0.664073 -0.959718 0.885660 12 1 0 1.760412 -0.986752 0.879667 13 1 0 0.348218 -0.502919 1.833010 14 1 0 0.302727 -1.995128 0.879726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535288 0.000000 3 C 2.532250 1.535292 0.000000 4 H 2.777357 2.187989 1.096646 0.000000 5 H 1.096672 2.188059 3.494038 3.783821 0.000000 6 H 1.096689 2.187890 2.777482 2.571380 1.772401 7 H 1.098099 2.182277 2.807252 3.148713 1.771365 8 H 2.144832 1.100544 2.144733 2.498006 2.496422 9 H 2.807547 2.182267 1.098111 1.771449 3.820419 10 H 3.493928 2.187899 1.096668 1.772481 4.346029 11 C 2.532427 1.535361 2.531932 3.493839 2.779898 12 H 3.494294 2.188253 2.778326 3.785702 3.786342 13 H 2.806611 2.182446 2.805926 3.818094 3.151161 14 H 2.778664 2.188055 3.493806 4.346142 2.575285 6 7 8 9 10 6 H 0.000000 7 H 1.771483 0.000000 8 H 2.497739 3.069055 0.000000 9 H 3.149510 2.636254 3.068979 0.000000 10 H 3.783700 3.820230 2.495937 1.771313 0.000000 11 C 3.494154 2.805343 2.145000 2.804543 2.779102 12 H 4.346375 3.818359 2.497471 3.146726 2.574536 13 H 3.818733 2.632908 3.069271 2.631772 3.150251 14 H 3.785892 3.147441 2.497480 3.817564 3.785551 11 12 13 14 11 C 0.000000 12 H 1.096689 0.000000 13 H 1.098135 1.771227 0.000000 14 H 1.096668 1.772475 1.771301 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 -1.431685 -0.296682 0.095945 2 6 0 -0.000183 -0.000030 -0.373001 3 6 0 0.458884 1.387967 0.095873 4 1 0 -0.215879 2.174512 -0.262838 5 1 0 -1.777313 -1.272110 -0.267055 6 1 0 -2.135551 0.463707 -0.263373 7 1 0 -1.488468 -0.310835 1.192484 8 1 0 -0.000293 0.000174 -1.473545 9 1 0 0.480163 1.442542 1.192420 10 1 0 1.467377 1.619249 -0.267625 11 6 0 0.972863 -1.091248 0.095783 12 1 0 1.990848 -0.901506 -0.265369 13 1 0 1.012156 -1.134900 1.192347 14 1 0 0.667681 -2.080869 -0.265044 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7389405 7.7360214 4.4797460 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0742599567 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 6095060. SCF Done: E(RB+HF-LYP) = -158.458810627 A.U. after 12 cycles Convg = 0.7521D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040560 -0.000029330 0.000007384 2 6 0.000177584 0.000058827 -0.000014353 3 6 0.000002111 0.000037405 0.000030315 4 1 -0.000002146 0.000000181 -0.000002309 5 1 -0.000036129 -0.000013772 0.000021824 6 1 -0.000022066 -0.000004346 0.000014787 7 1 -0.000029916 0.000013698 -0.000005559 8 1 -0.000004434 -0.000014390 0.000002227 9 1 -0.000053940 0.000014436 -0.000028609 10 1 -0.000015480 -0.000040431 0.000018562 11 6 -0.000026825 -0.000048216 0.000018076 12 1 -0.000009112 0.000030865 -0.000037030 13 1 -0.000048446 0.000002309 -0.000020317 14 1 0.000028238 -0.000007235 -0.000004997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177584 RMS 0.000037705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065075 RMS 0.000026323 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.23D+01 RLast= 1.42D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00226 0.00299 0.00641 0.03504 0.04757 Eigenvalues --- 0.04862 0.05371 0.05406 0.05451 0.05468 Eigenvalues --- 0.05478 0.05618 0.14943 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16498 0.16838 0.19610 0.28809 0.28938 Eigenvalues --- 0.29849 0.33613 0.33886 0.33889 0.33925 Eigenvalues --- 0.34002 0.34051 0.34052 0.34053 0.34054 Eigenvalues --- 0.342291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.80916557D-07. Quartic linear search produced a step of -0.02591. Iteration 1 RMS(Cart)= 0.00224934 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90127 0.00005 0.00000 0.00015 0.00015 2.90142 R2 2.07241 0.00002 0.00000 0.00004 0.00004 2.07245 R3 2.07244 -0.00001 0.00000 -0.00001 -0.00001 2.07243 R4 2.07511 0.00002 0.00000 0.00004 0.00004 2.07515 R5 2.90128 -0.00002 0.00000 -0.00010 -0.00010 2.90118 R6 2.07973 0.00000 0.00000 -0.00001 -0.00001 2.07971 R7 2.90141 -0.00005 -0.00001 -0.00004 -0.00005 2.90137 R8 2.07236 0.00000 0.00000 -0.00002 -0.00002 2.07234 R9 2.07513 -0.00001 0.00000 -0.00002 -0.00002 2.07511 R10 2.07240 -0.00001 0.00000 -0.00006 -0.00005 2.07235 R11 2.07244 -0.00001 0.00000 0.00000 0.00000 2.07244 R12 2.07518 0.00000 0.00000 -0.00001 -0.00001 2.07516 R13 2.07240 0.00000 0.00000 0.00000 0.00000 2.07240 A1 1.94401 0.00005 0.00000 0.00044 0.00044 1.94445 A2 1.94376 0.00003 0.00001 0.00003 0.00004 1.94380 A3 1.93448 0.00001 0.00000 -0.00007 -0.00007 1.93440 A4 1.88176 -0.00002 0.00000 0.00000 0.00000 1.88176 A5 1.87839 -0.00003 0.00000 -0.00020 -0.00020 1.87820 A6 1.87855 -0.00003 -0.00001 -0.00022 -0.00023 1.87832 A7 1.93928 -0.00002 0.00000 -0.00013 -0.00013 1.93915 A8 1.88114 0.00003 0.00000 0.00031 0.00031 1.88145 A9 1.93942 -0.00005 -0.00001 -0.00024 -0.00025 1.93917 A10 1.88101 0.00000 0.00000 0.00013 0.00013 1.88114 A11 1.93884 0.00005 0.00001 0.00007 0.00008 1.93892 A12 1.88128 -0.00002 0.00000 -0.00012 -0.00012 1.88116 A13 1.94394 0.00001 0.00000 0.00003 0.00003 1.94397 A14 1.93445 0.00001 0.00001 -0.00005 -0.00004 1.93440 A15 1.94379 -0.00007 0.00000 -0.00043 -0.00043 1.94336 A16 1.87854 -0.00001 -0.00001 -0.00001 -0.00002 1.87852 A17 1.88194 0.00003 0.00000 0.00017 0.00017 1.88211 A18 1.87830 0.00004 0.00000 0.00032 0.00032 1.87862 A19 1.94418 -0.00006 -0.00001 -0.00014 -0.00015 1.94403 A20 1.93458 -0.00004 0.00001 -0.00035 -0.00035 1.93424 A21 1.94392 0.00003 0.00000 0.00027 0.00026 1.94419 A22 1.87812 0.00005 0.00000 0.00025 0.00025 1.87836 A23 1.88187 0.00001 0.00000 -0.00003 -0.00003 1.88185 A24 1.87825 0.00001 0.00000 0.00002 0.00002 1.87828 D1 3.10588 0.00001 0.00010 -0.00347 -0.00337 3.10251 D2 1.04866 0.00001 0.00009 -0.00373 -0.00364 1.04502 D3 -1.00898 0.00003 0.00010 -0.00364 -0.00354 -1.01252 D4 1.00447 -0.00001 0.00009 -0.00379 -0.00369 1.00078 D5 -1.05275 -0.00002 0.00009 -0.00405 -0.00397 -1.05672 D6 -3.11039 0.00001 0.00009 -0.00396 -0.00387 -3.11426 D7 -1.08643 0.00001 0.00009 -0.00347 -0.00338 -1.08981 D8 3.13953 0.00000 0.00009 -0.00374 -0.00365 3.13588 D9 1.08189 0.00003 0.00009 -0.00365 -0.00356 1.07834 D10 -1.00387 -0.00004 -0.00008 -0.00003 -0.00011 -1.00398 D11 1.08711 -0.00004 -0.00009 -0.00005 -0.00014 1.08698 D12 -3.10549 -0.00003 -0.00008 0.00003 -0.00005 -3.10553 D13 1.05343 -0.00001 -0.00008 0.00035 0.00027 1.05371 D14 -3.13877 -0.00002 -0.00008 0.00033 0.00024 -3.13852 D15 -1.04818 0.00000 -0.00008 0.00041 0.00033 -1.04785 D16 3.11066 0.00000 -0.00007 0.00033 0.00025 3.11091 D17 -1.08154 -0.00001 -0.00008 0.00030 0.00022 -1.08132 D18 1.00905 0.00000 -0.00007 0.00038 0.00031 1.00936 D19 3.10813 0.00002 -0.00001 0.00458 0.00457 3.11269 D20 -1.08436 0.00002 -0.00001 0.00456 0.00455 -1.07981 D21 1.00634 0.00002 -0.00001 0.00453 0.00452 1.01086 D22 -1.00649 0.00000 -0.00002 0.00429 0.00427 -1.00221 D23 1.08421 0.00000 -0.00001 0.00427 0.00426 1.08847 D24 -3.10827 0.00000 -0.00001 0.00424 0.00423 -3.10404 D25 1.05058 0.00001 -0.00001 0.00441 0.00440 1.05498 D26 3.14127 0.00002 -0.00001 0.00439 0.00439 -3.13752 D27 -1.05121 0.00002 0.00000 0.00436 0.00436 -1.04685 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.007223 0.001800 NO RMS Displacement 0.002249 0.001200 NO Predicted change in Energy=-2.152941D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418462 -0.174990 -0.322591 2 6 0 0.116854 -0.169325 -0.311370 3 6 0 0.664474 1.264872 -0.323535 4 1 0 0.301188 1.824170 -1.194063 5 1 0 -1.814791 -1.197086 -0.353863 6 1 0 -1.813762 0.364921 -1.191468 7 1 0 -1.817393 0.308635 0.578980 8 1 0 0.461831 -0.668598 -1.229465 9 1 0 0.351120 1.810206 0.576599 10 1 0 1.760701 1.273363 -0.352400 11 6 0 0.663909 -0.959492 0.885972 12 1 0 1.760339 -0.983061 0.882230 13 1 0 0.344396 -0.504356 1.832887 14 1 0 0.305874 -1.996042 0.878461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535368 0.000000 3 C 2.532159 1.535239 0.000000 4 H 2.777283 2.187955 1.096635 0.000000 5 H 1.096693 2.188459 3.494126 3.783027 0.000000 6 H 1.096683 2.187983 2.775766 2.569519 1.772413 7 H 1.098121 2.182311 2.808663 3.151017 1.771271 8 H 2.145128 1.100537 2.144780 2.498190 2.495795 9 H 2.807306 2.182181 1.098099 1.771420 3.821091 10 H 3.493665 2.187525 1.096639 1.772558 4.345949 11 C 2.532259 1.535337 2.531936 3.493835 2.781654 12 H 3.494188 2.188125 2.776328 3.784265 3.788838 13 H 2.803968 2.182169 2.807628 3.819205 3.150213 14 H 2.780664 2.188223 3.493845 4.346193 2.579569 6 7 8 9 10 6 H 0.000000 7 H 1.771346 0.000000 8 H 2.499586 3.069255 0.000000 9 H 3.146684 2.637644 3.068973 0.000000 10 H 3.782339 3.821116 2.495500 1.771485 0.000000 11 C 3.494091 2.803436 2.144884 2.804420 2.778877 12 H 4.346433 3.815837 2.498853 3.143510 2.572113 13 H 3.815758 2.628036 3.069001 2.633535 3.153044 14 H 3.788352 3.147935 2.495954 3.818467 3.784251 11 12 13 14 11 C 0.000000 12 H 1.096690 0.000000 13 H 1.098128 1.771385 0.000000 14 H 1.096669 1.772460 1.771310 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 -1.431913 -0.295189 0.095831 2 6 0 -0.000042 0.000038 -0.373147 3 6 0 0.460294 1.387482 0.095945 4 1 0 -0.213640 2.174740 -0.262726 5 1 0 -1.780237 -1.268662 -0.269896 6 1 0 -2.134416 0.467977 -0.260233 7 1 0 -1.487906 -0.312792 1.192382 8 1 0 0.000206 0.000159 -1.473684 9 1 0 0.481451 1.441859 1.192493 10 1 0 1.469022 1.617439 -0.267656 11 6 0 0.971620 -1.092286 0.095853 12 1 0 1.990730 -0.901201 -0.261400 13 1 0 1.006976 -1.138709 1.192430 14 1 0 0.668060 -2.081076 -0.268604 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7388759 7.7366712 4.4800658 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0761500164 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 6095060. SCF Done: E(RB+HF-LYP) = -158.458810487 A.U. after 6 cycles Convg = 0.9370D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026810 -0.000028914 -0.000001203 2 6 0.000078582 0.000010624 -0.000008289 3 6 -0.000002477 0.000004428 0.000044847 4 1 0.000004120 -0.000000877 -0.000008274 5 1 0.000000567 -0.000013137 0.000027285 6 1 -0.000018905 -0.000028872 -0.000011895 7 1 -0.000006990 0.000024015 -0.000013999 8 1 -0.000020225 0.000014835 -0.000021608 9 1 -0.000031952 0.000026579 -0.000020449 10 1 -0.000000153 0.000006077 0.000029215 11 6 -0.000013898 -0.000028967 0.000019211 12 1 -0.000008589 0.000012145 -0.000023039 13 1 -0.000007211 -0.000003205 -0.000001659 14 1 0.000000320 0.000005269 -0.000010145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078582 RMS 0.000021596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037291 RMS 0.000015534 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 Trust test=-6.49D+00 RLast= 1.72D-02 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00295 0.00310 0.00647 0.03482 0.04806 Eigenvalues --- 0.04812 0.05385 0.05408 0.05433 0.05473 Eigenvalues --- 0.05485 0.05519 0.15328 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.16464 0.16877 0.17657 0.28853 0.28941 Eigenvalues --- 0.29435 0.33612 0.33886 0.33890 0.33903 Eigenvalues --- 0.34011 0.34052 0.34052 0.34053 0.34055 Eigenvalues --- 0.341071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.66668035D-07. Quartic linear search produced a step of -0.63830. Iteration 1 RMS(Cart)= 0.00184883 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90142 0.00001 -0.00010 0.00005 -0.00005 2.90138 R2 2.07245 0.00001 -0.00003 0.00002 -0.00001 2.07244 R3 2.07243 0.00000 0.00001 0.00000 0.00001 2.07244 R4 2.07515 0.00001 -0.00003 0.00002 -0.00001 2.07514 R5 2.90118 0.00002 0.00006 -0.00001 0.00006 2.90124 R6 2.07971 0.00000 0.00001 0.00000 0.00001 2.07972 R7 2.90137 -0.00002 0.00003 -0.00003 0.00000 2.90136 R8 2.07234 0.00000 0.00001 0.00000 0.00001 2.07235 R9 2.07511 0.00000 0.00001 -0.00001 0.00001 2.07512 R10 2.07235 0.00000 0.00003 -0.00001 0.00002 2.07237 R11 2.07244 -0.00001 0.00000 -0.00001 -0.00001 2.07243 R12 2.07516 0.00000 0.00001 -0.00001 0.00000 2.07516 R13 2.07240 0.00000 0.00000 0.00000 0.00000 2.07240 A1 1.94445 0.00000 -0.00028 0.00013 -0.00015 1.94430 A2 1.94380 0.00003 -0.00002 0.00009 0.00007 1.94386 A3 1.93440 -0.00001 0.00005 -0.00005 0.00000 1.93440 A4 1.88176 -0.00001 0.00000 0.00000 0.00000 1.88176 A5 1.87820 0.00000 0.00013 -0.00008 0.00005 1.87824 A6 1.87832 -0.00002 0.00015 -0.00010 0.00004 1.87837 A7 1.93915 0.00001 0.00008 -0.00003 0.00006 1.93920 A8 1.88145 0.00001 -0.00020 0.00007 -0.00013 1.88132 A9 1.93917 -0.00004 0.00016 -0.00018 -0.00002 1.93915 A10 1.88114 0.00000 -0.00008 0.00012 0.00003 1.88117 A11 1.93892 0.00003 -0.00005 0.00008 0.00003 1.93895 A12 1.88116 0.00000 0.00008 -0.00005 0.00002 1.88118 A13 1.94397 -0.00001 -0.00002 -0.00002 -0.00004 1.94393 A14 1.93440 0.00002 0.00003 0.00004 0.00007 1.93447 A15 1.94336 0.00000 0.00027 -0.00012 0.00015 1.94352 A16 1.87852 -0.00002 0.00001 -0.00006 -0.00005 1.87848 A17 1.88211 0.00001 -0.00011 0.00006 -0.00005 1.88205 A18 1.87862 0.00000 -0.00020 0.00010 -0.00010 1.87852 A19 1.94403 -0.00003 0.00010 -0.00012 -0.00003 1.94400 A20 1.93424 0.00001 0.00022 -0.00006 0.00016 1.93440 A21 1.94419 -0.00001 -0.00017 0.00003 -0.00014 1.94405 A22 1.87836 0.00002 -0.00016 0.00013 -0.00003 1.87834 A23 1.88185 0.00002 0.00002 0.00000 0.00002 1.88187 A24 1.87828 0.00000 -0.00001 0.00002 0.00001 1.87829 D1 3.10251 0.00002 0.00215 0.00166 0.00381 3.10632 D2 1.04502 0.00002 0.00232 0.00149 0.00381 1.04883 D3 -1.01252 0.00003 0.00226 0.00161 0.00388 -1.00865 D4 1.00078 0.00001 0.00236 0.00150 0.00386 1.00464 D5 -1.05672 0.00001 0.00253 0.00134 0.00387 -1.05285 D6 -3.11426 0.00003 0.00247 0.00146 0.00393 -3.11032 D7 -1.08981 0.00002 0.00216 0.00161 0.00377 -1.08605 D8 3.13588 0.00001 0.00233 0.00144 0.00377 3.13965 D9 1.07834 0.00003 0.00227 0.00157 0.00384 1.08218 D10 -1.00398 -0.00002 0.00007 -0.00207 -0.00200 -1.00598 D11 1.08698 -0.00003 0.00009 -0.00213 -0.00204 1.08493 D12 -3.10553 -0.00002 0.00003 -0.00205 -0.00202 -3.10755 D13 1.05371 -0.00001 -0.00017 -0.00194 -0.00211 1.05160 D14 -3.13852 -0.00002 -0.00016 -0.00199 -0.00215 -3.14067 D15 -1.04785 -0.00001 -0.00021 -0.00191 -0.00212 -1.04997 D16 3.11091 0.00000 -0.00016 -0.00188 -0.00204 3.10887 D17 -1.08132 -0.00001 -0.00014 -0.00194 -0.00208 -1.08340 D18 1.00936 0.00000 -0.00020 -0.00186 -0.00206 1.00730 D19 3.11269 -0.00001 -0.00291 0.00088 -0.00203 3.11066 D20 -1.07981 -0.00001 -0.00290 0.00092 -0.00198 -1.08179 D21 1.01086 0.00000 -0.00289 0.00094 -0.00195 1.00892 D22 -1.00221 -0.00001 -0.00273 0.00078 -0.00195 -1.00416 D23 1.08847 0.00000 -0.00272 0.00082 -0.00190 1.08657 D24 -3.10404 0.00000 -0.00270 0.00084 -0.00186 -3.10590 D25 1.05498 0.00000 -0.00281 0.00094 -0.00188 1.05310 D26 -3.13752 0.00001 -0.00280 0.00098 -0.00182 -3.13935 D27 -1.04685 0.00001 -0.00278 0.00099 -0.00179 -1.04864 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006434 0.001800 NO RMS Displacement 0.001849 0.001200 NO Predicted change in Energy=-4.806276D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418457 -0.175030 -0.322545 2 6 0 0.116835 -0.169082 -0.311449 3 6 0 0.664276 1.265222 -0.322875 4 1 0 0.302442 1.824289 -1.194163 5 1 0 -1.814469 -1.197342 -0.350458 6 1 0 -1.813972 0.361919 -1.193162 7 1 0 -1.817400 0.311432 0.577489 8 1 0 0.461695 -0.667807 -1.229892 9 1 0 0.349235 1.810739 0.576565 10 1 0 1.760562 1.274039 -0.349765 11 6 0 0.664107 -0.959888 0.885369 12 1 0 1.760492 -0.984985 0.880384 13 1 0 0.346331 -0.504359 1.832681 14 1 0 0.304600 -1.995930 0.878197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535343 0.000000 3 C 2.532213 1.535269 0.000000 4 H 2.778217 2.187958 1.096641 0.000000 5 H 1.096689 2.188327 3.494161 3.784628 0.000000 6 H 1.096686 2.188012 2.777601 2.572496 1.772413 7 H 1.098118 2.182285 2.806971 3.149796 1.771297 8 H 2.145012 1.100542 2.144835 2.497434 2.496945 9 H 2.806495 2.182263 1.098104 1.771398 3.819626 10 H 3.493810 2.187672 1.096651 1.772539 4.346099 11 C 2.532218 1.535335 2.531989 3.493836 2.779746 12 H 3.494107 2.188098 2.777221 3.784399 3.786874 13 H 2.804984 2.182286 2.806943 3.819203 3.148869 14 H 2.779637 2.188124 3.493859 4.346119 2.576390 6 7 8 9 10 6 H 0.000000 7 H 1.771374 0.000000 8 H 2.498068 3.069170 0.000000 9 H 3.148091 2.634811 3.069059 0.000000 10 H 3.784253 3.819453 2.496487 1.771434 0.000000 11 C 3.494043 2.805160 2.144903 2.805508 2.778165 12 H 4.346325 3.817559 2.498148 3.146430 2.572248 13 H 3.817470 2.631113 3.069100 2.633916 3.150527 14 H 3.786598 3.149163 2.496523 3.818861 3.784232 11 12 13 14 11 C 0.000000 12 H 1.096684 0.000000 13 H 1.098129 1.771361 0.000000 14 H 1.096667 1.772467 1.771317 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 -1.456264 -0.129525 0.095859 2 6 0 -0.000050 0.000047 -0.373111 3 6 0 0.615980 1.325779 0.095923 4 1 0 0.037622 2.184983 -0.264484 5 1 0 -1.912261 -1.058681 -0.266717 6 1 0 -2.067839 0.706887 -0.263462 7 1 0 -1.514239 -0.136733 1.192422 8 1 0 0.000070 0.000108 -1.473653 9 1 0 0.641374 1.378378 1.192472 10 1 0 1.645105 1.438061 -0.265931 11 6 0 0.840303 -1.196253 0.095850 12 1 0 1.874049 -1.123976 -0.263124 13 1 0 0.871875 -1.245433 1.192423 14 1 0 0.424428 -2.143888 -0.267075 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7385249 7.7368312 4.4799774 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0754928534 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 6095060. SCF Done: E(RB+HF-LYP) = -158.458811005 A.U. after 8 cycles Convg = 0.9649D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002859 0.000013756 -0.000029024 2 6 -0.000071589 -0.000038178 0.000034839 3 6 0.000008892 -0.000038066 0.000027691 4 1 -0.000005455 0.000018353 -0.000025099 5 1 0.000080654 -0.000000733 0.000024433 6 1 0.000029797 0.000006905 -0.000001268 7 1 -0.000035101 0.000007002 -0.000008084 8 1 0.000001153 0.000004860 -0.000007480 9 1 0.000009729 0.000001175 0.000000746 10 1 0.000018098 0.000060413 -0.000008527 11 6 -0.000025971 -0.000015788 0.000020596 12 1 -0.000002497 -0.000003352 -0.000012889 13 1 0.000022070 -0.000004412 -0.000010135 14 1 -0.000026921 -0.000011935 -0.000005799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080654 RMS 0.000026178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110973 RMS 0.000028355 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 4 Trust test= 7.87D-01 RLast= 9.51D-03 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00121 0.00298 0.00589 0.03638 0.04676 Eigenvalues --- 0.04856 0.05384 0.05407 0.05412 0.05471 Eigenvalues --- 0.05506 0.05614 0.15328 0.15924 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16423 Eigenvalues --- 0.16611 0.17513 0.21759 0.28901 0.29103 Eigenvalues --- 0.31195 0.33609 0.33866 0.33891 0.33896 Eigenvalues --- 0.34014 0.34051 0.34052 0.34053 0.34119 Eigenvalues --- 0.353661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.95284422D-07. Quartic linear search produced a step of -0.16216. Iteration 1 RMS(Cart)= 0.00317081 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90138 -0.00007 -0.00002 -0.00023 -0.00025 2.90113 R2 2.07244 -0.00003 -0.00001 -0.00008 -0.00009 2.07235 R3 2.07244 -0.00001 0.00000 -0.00003 -0.00003 2.07240 R4 2.07514 0.00001 -0.00001 0.00007 0.00006 2.07520 R5 2.90124 0.00005 0.00001 0.00019 0.00020 2.90143 R6 2.07972 0.00000 0.00000 0.00002 0.00002 2.07974 R7 2.90136 0.00000 0.00001 -0.00005 -0.00004 2.90132 R8 2.07235 0.00003 0.00000 0.00012 0.00012 2.07247 R9 2.07512 0.00000 0.00000 -0.00002 -0.00002 2.07510 R10 2.07237 0.00002 0.00001 0.00005 0.00006 2.07243 R11 2.07243 0.00000 0.00000 -0.00001 -0.00001 2.07242 R12 2.07516 -0.00002 0.00000 -0.00007 -0.00007 2.07509 R13 2.07240 0.00002 0.00000 0.00007 0.00007 2.07247 A1 1.94430 -0.00011 -0.00005 -0.00079 -0.00083 1.94347 A2 1.94386 -0.00002 -0.00002 -0.00007 -0.00009 1.94378 A3 1.93440 0.00007 0.00001 0.00054 0.00056 1.93496 A4 1.88176 0.00006 0.00000 0.00042 0.00042 1.88218 A5 1.87824 0.00002 0.00002 -0.00003 -0.00001 1.87824 A6 1.87837 -0.00001 0.00003 -0.00006 -0.00002 1.87834 A7 1.93920 -0.00001 0.00001 0.00003 0.00004 1.93924 A8 1.88132 0.00000 -0.00003 -0.00033 -0.00036 1.88096 A9 1.93915 -0.00001 0.00004 -0.00018 -0.00014 1.93901 A10 1.88117 -0.00001 -0.00003 0.00008 0.00006 1.88123 A11 1.93895 0.00004 -0.00002 0.00064 0.00062 1.93957 A12 1.88118 -0.00001 0.00002 -0.00026 -0.00024 1.88094 A13 1.94393 -0.00002 0.00000 -0.00020 -0.00020 1.94373 A14 1.93447 0.00000 0.00000 0.00002 0.00001 1.93449 A15 1.94352 0.00009 0.00004 0.00058 0.00062 1.94414 A16 1.87848 0.00000 0.00001 -0.00017 -0.00016 1.87832 A17 1.88205 -0.00004 -0.00002 -0.00022 -0.00024 1.88181 A18 1.87852 -0.00003 -0.00004 -0.00003 -0.00006 1.87846 A19 1.94400 -0.00002 0.00003 -0.00030 -0.00027 1.94373 A20 1.93440 0.00002 0.00003 0.00011 0.00014 1.93454 A21 1.94405 -0.00002 -0.00002 -0.00011 -0.00013 1.94392 A22 1.87834 0.00000 -0.00004 0.00014 0.00011 1.87844 A23 1.88187 0.00002 0.00000 0.00007 0.00007 1.88194 A24 1.87829 0.00000 -0.00001 0.00011 0.00010 1.87839 D1 3.10632 -0.00001 -0.00007 0.00671 0.00664 3.11296 D2 1.04883 0.00000 -0.00003 0.00680 0.00677 1.05560 D3 -1.00865 0.00003 -0.00005 0.00742 0.00736 -1.00128 D4 1.00464 0.00000 -0.00003 0.00676 0.00673 1.01137 D5 -1.05285 0.00001 0.00002 0.00685 0.00686 -1.04599 D6 -3.11032 0.00004 -0.00001 0.00747 0.00746 -3.10287 D7 -1.08605 -0.00002 -0.00006 0.00651 0.00645 -1.07960 D8 3.13965 0.00000 -0.00002 0.00660 0.00658 -3.13696 D9 1.08218 0.00002 -0.00005 0.00722 0.00717 1.08935 D10 -1.00598 0.00001 0.00034 -0.00358 -0.00324 -1.00923 D11 1.08493 0.00000 0.00035 -0.00392 -0.00357 1.08137 D12 -3.10755 0.00001 0.00034 -0.00356 -0.00323 -3.11078 D13 1.05160 0.00000 0.00030 -0.00392 -0.00363 1.04797 D14 -3.14067 -0.00001 0.00031 -0.00426 -0.00395 3.13856 D15 -1.04997 0.00000 0.00029 -0.00390 -0.00361 -1.05358 D16 3.10887 0.00001 0.00029 -0.00383 -0.00354 3.10533 D17 -1.08340 0.00000 0.00030 -0.00416 -0.00386 -1.08726 D18 1.00730 0.00001 0.00028 -0.00380 -0.00352 1.00378 D19 3.11066 -0.00002 -0.00041 -0.00198 -0.00239 3.10827 D20 -1.08179 -0.00002 -0.00042 -0.00192 -0.00234 -1.08413 D21 1.00892 -0.00001 -0.00042 -0.00179 -0.00221 1.00671 D22 -1.00416 -0.00001 -0.00038 -0.00161 -0.00199 -1.00615 D23 1.08657 -0.00001 -0.00038 -0.00156 -0.00195 1.08463 D24 -3.10590 -0.00001 -0.00038 -0.00143 -0.00181 -3.10771 D25 1.05310 0.00000 -0.00041 -0.00131 -0.00172 1.05138 D26 -3.13935 0.00000 -0.00042 -0.00126 -0.00168 -3.14102 D27 -1.04864 0.00000 -0.00042 -0.00113 -0.00154 -1.05018 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012432 0.001800 NO RMS Displacement 0.003171 0.001200 NO Predicted change in Energy=-3.993211D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418326 -0.174815 -0.322160 2 6 0 0.116834 -0.168564 -0.311330 3 6 0 0.664073 1.265934 -0.321935 4 1 0 0.304491 1.824341 -1.194657 5 1 0 -1.813314 -1.197622 -0.343879 6 1 0 -1.813959 0.356770 -1.195986 7 1 0 -1.817790 0.316713 0.574926 8 1 0 0.461259 -0.666575 -1.230336 9 1 0 0.346101 1.811964 0.576149 10 1 0 1.760454 1.275625 -0.345719 11 6 0 0.664273 -0.960924 0.884355 12 1 0 1.760602 -0.987752 0.877692 13 1 0 0.348555 -0.505483 1.832355 14 1 0 0.303025 -1.996396 0.876898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535210 0.000000 3 C 2.532221 1.535372 0.000000 4 H 2.779563 2.187956 1.096705 0.000000 5 H 1.096642 2.187576 3.493858 3.786975 0.000000 6 H 1.096668 2.187819 2.780502 2.577130 1.772632 7 H 1.098151 2.182593 2.804466 3.147768 1.771281 8 H 2.144633 1.100552 2.144975 2.496099 2.498299 9 H 2.804897 2.182355 1.098094 1.771338 3.816691 10 H 3.494134 2.188231 1.096682 1.772460 4.346122 11 C 2.531968 1.535314 2.532594 3.494200 2.775433 12 H 3.493722 2.187880 2.778594 3.784542 3.782745 13 H 2.805912 2.182337 2.806855 3.820055 3.144635 14 H 2.778300 2.188042 3.494332 4.346191 2.570454 6 7 8 9 10 6 H 0.000000 7 H 1.771370 0.000000 8 H 2.495001 3.069184 0.000000 9 H 3.150224 2.630247 3.069170 0.000000 10 H 3.787305 3.817189 2.498519 1.771411 0.000000 11 C 3.493676 2.808690 2.144709 2.808047 2.777921 12 H 4.345731 3.820758 2.497045 3.151215 2.572860 13 H 3.819790 2.636320 3.068994 2.636023 3.147985 14 H 3.783632 3.152700 2.496778 3.820460 3.784840 11 12 13 14 11 C 0.000000 12 H 1.096678 0.000000 13 H 1.098092 1.771395 0.000000 14 H 1.096704 1.772539 1.771382 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 -0.296635 1.431397 0.095833 2 6 0 0.000063 -0.000097 -0.372853 3 6 0 1.388292 -0.458884 0.095872 4 1 0 2.175077 0.213041 -0.267787 5 1 0 -1.275355 1.773702 -0.261321 6 1 0 0.459757 2.136390 -0.269596 7 1 0 -0.303803 1.490352 1.192376 8 1 0 -0.000145 -0.000049 -1.473404 9 1 0 1.444980 -0.474325 1.192393 10 1 0 1.617787 -1.469522 -0.262810 11 6 0 -1.091671 -0.972512 0.095882 12 1 0 -0.901764 -1.990548 -0.265006 13 1 0 -1.135782 -1.011246 1.192404 14 1 0 -2.081039 -0.667217 -0.265652 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7392608 7.7355727 4.4795876 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0739166018 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 6095060. SCF Done: E(RB+HF-LYP) = -158.458810772 A.U. after 10 cycles Convg = 0.9069D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003811 0.000000413 -0.000009567 2 6 0.000152052 0.000025955 -0.000006031 3 6 -0.000027152 0.000011810 -0.000025722 4 1 -0.000009786 -0.000014900 0.000031797 5 1 -0.000089245 -0.000012955 -0.000046557 6 1 -0.000044832 0.000001325 0.000008083 7 1 0.000027416 -0.000021637 -0.000000487 8 1 0.000015682 0.000004620 0.000002258 9 1 -0.000022996 -0.000005942 0.000002868 10 1 -0.000026822 -0.000059967 0.000002493 11 6 0.000029742 0.000028130 0.000012409 12 1 -0.000000223 0.000017861 0.000015510 13 1 -0.000028883 -0.000003735 0.000020979 14 1 0.000028858 0.000029023 -0.000008035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152052 RMS 0.000034841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126612 RMS 0.000036246 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 4 Trust test=-5.83D-01 RLast= 2.41D-02 DXMaxT set to 7.50D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.56542. Iteration 1 RMS(Cart)= 0.00179289 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90113 0.00012 0.00014 0.00000 0.00014 2.90127 R2 2.07235 0.00004 0.00005 0.00000 0.00005 2.07240 R3 2.07240 0.00001 0.00002 0.00000 0.00002 2.07242 R4 2.07520 -0.00001 -0.00003 0.00000 -0.00003 2.07517 R5 2.90143 -0.00010 -0.00011 0.00000 -0.00011 2.90132 R6 2.07974 0.00000 -0.00001 0.00000 -0.00001 2.07973 R7 2.90132 0.00000 0.00002 0.00000 0.00002 2.90134 R8 2.07247 -0.00003 -0.00007 0.00000 -0.00007 2.07240 R9 2.07510 0.00000 0.00001 0.00000 0.00001 2.07511 R10 2.07243 -0.00002 -0.00003 0.00000 -0.00003 2.07240 R11 2.07242 0.00000 0.00001 0.00000 0.00001 2.07243 R12 2.07509 0.00002 0.00004 0.00000 0.00004 2.07513 R13 2.07247 -0.00003 -0.00004 0.00000 -0.00004 2.07243 A1 1.94347 0.00013 0.00047 0.00000 0.00047 1.94394 A2 1.94378 0.00005 0.00005 0.00000 0.00005 1.94383 A3 1.93496 -0.00007 -0.00031 0.00000 -0.00031 1.93464 A4 1.88218 -0.00008 -0.00024 0.00000 -0.00024 1.88194 A5 1.87824 -0.00002 0.00000 0.00000 0.00000 1.87824 A6 1.87834 -0.00001 0.00001 0.00000 0.00001 1.87836 A7 1.93924 -0.00002 -0.00002 0.00000 -0.00002 1.93922 A8 1.88096 0.00001 0.00020 0.00000 0.00020 1.88116 A9 1.93901 0.00003 0.00008 0.00000 0.00008 1.93909 A10 1.88123 0.00000 -0.00003 0.00000 -0.00003 1.88119 A11 1.93957 -0.00003 -0.00035 0.00000 -0.00035 1.93922 A12 1.88094 0.00001 0.00014 0.00000 0.00014 1.88108 A13 1.94373 0.00001 0.00011 0.00000 0.00011 1.94384 A14 1.93449 0.00000 -0.00001 0.00000 -0.00001 1.93448 A15 1.94414 -0.00009 -0.00035 0.00000 -0.00035 1.94379 A16 1.87832 0.00000 0.00009 0.00000 0.00009 1.87841 A17 1.88181 0.00004 0.00014 0.00000 0.00014 1.88195 A18 1.87846 0.00005 0.00003 0.00000 0.00003 1.87849 A19 1.94373 0.00001 0.00015 0.00000 0.00015 1.94388 A20 1.93454 0.00000 -0.00008 0.00000 -0.00008 1.93446 A21 1.94392 0.00000 0.00007 0.00000 0.00007 1.94400 A22 1.87844 0.00000 -0.00006 0.00000 -0.00006 1.87838 A23 1.88194 0.00000 -0.00004 0.00000 -0.00004 1.88190 A24 1.87839 0.00000 -0.00006 0.00000 -0.00006 1.87833 D1 3.11296 0.00000 -0.00375 0.00000 -0.00375 3.10920 D2 1.05560 0.00000 -0.00383 0.00000 -0.00383 1.05177 D3 -1.00128 -0.00003 -0.00416 0.00000 -0.00416 -1.00545 D4 1.01137 -0.00002 -0.00381 0.00000 -0.00381 1.00756 D5 -1.04599 -0.00002 -0.00388 0.00000 -0.00388 -1.04987 D6 -3.10287 -0.00005 -0.00422 0.00000 -0.00422 -3.10708 D7 -1.07960 0.00001 -0.00365 0.00000 -0.00365 -1.08324 D8 -3.13696 0.00001 -0.00372 0.00000 -0.00372 -3.14068 D9 1.08935 -0.00003 -0.00406 0.00000 -0.00406 1.08529 D10 -1.00923 0.00000 0.00183 0.00000 0.00183 -1.00739 D11 1.08137 0.00001 0.00202 0.00000 0.00202 1.08338 D12 -3.11078 0.00000 0.00182 0.00000 0.00182 -3.10895 D13 1.04797 0.00000 0.00205 0.00000 0.00205 1.05002 D14 3.13856 0.00001 0.00223 0.00000 0.00223 3.14080 D15 -1.05358 0.00000 0.00204 0.00000 0.00204 -1.05154 D16 3.10533 0.00000 0.00200 0.00000 0.00200 3.10733 D17 -1.08726 0.00000 0.00218 0.00000 0.00218 -1.08508 D18 1.00378 0.00000 0.00199 0.00000 0.00199 1.00577 D19 3.10827 0.00003 0.00135 0.00000 0.00135 3.10962 D20 -1.08413 0.00003 0.00132 0.00000 0.00132 -1.08281 D21 1.00671 0.00003 0.00125 0.00000 0.00125 1.00796 D22 -1.00615 0.00000 0.00113 0.00000 0.00113 -1.00503 D23 1.08463 0.00001 0.00110 0.00000 0.00110 1.08573 D24 -3.10771 0.00000 0.00102 0.00000 0.00102 -3.10669 D25 1.05138 0.00000 0.00097 0.00000 0.00097 1.05236 D26 -3.14102 0.00000 0.00095 0.00000 0.00095 -3.14007 D27 -1.05018 0.00000 0.00087 0.00000 0.00087 -1.04931 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007030 0.001800 NO RMS Displacement 0.001793 0.001200 NO Predicted change in Energy=-2.902380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418400 -0.174937 -0.322378 2 6 0 0.116834 -0.168857 -0.311397 3 6 0 0.664188 1.265532 -0.322467 4 1 0 0.303332 1.824311 -1.194378 5 1 0 -1.813967 -1.197469 -0.347600 6 1 0 -1.813967 0.359684 -1.194393 7 1 0 -1.817569 0.313729 0.576379 8 1 0 0.461505 -0.667271 -1.230085 9 1 0 0.347873 1.811271 0.576385 10 1 0 1.760516 1.274728 -0.348007 11 6 0 0.664179 -0.960338 0.884928 12 1 0 1.760541 -0.986188 0.879215 13 1 0 0.347298 -0.504847 1.832539 14 1 0 0.303915 -1.996133 0.877632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535285 0.000000 3 C 2.532217 1.535314 0.000000 4 H 2.778802 2.187957 1.096669 0.000000 5 H 1.096668 2.188001 3.494031 3.785650 0.000000 6 H 1.096678 2.187928 2.778860 2.574507 1.772508 7 H 1.098132 2.182419 2.805881 3.148914 1.771290 8 H 2.144847 1.100546 2.144896 2.496854 2.497532 9 H 2.805800 2.182303 1.098099 1.771372 3.818353 10 H 3.493951 2.187915 1.096665 1.772505 4.346112 11 C 2.532110 1.535326 2.532252 3.493995 2.777871 12 H 3.493940 2.188004 2.777817 3.784462 3.785079 13 H 2.805387 2.182308 2.806904 3.819574 3.147030 14 H 2.779056 2.188088 3.494065 4.346151 2.573808 6 7 8 9 10 6 H 0.000000 7 H 1.771372 0.000000 8 H 2.496735 3.069178 0.000000 9 H 3.149018 2.632825 3.069108 0.000000 10 H 3.785579 3.818469 2.497370 1.771424 0.000000 11 C 3.493887 2.806693 2.144819 2.806612 2.778058 12 H 4.346070 3.818948 2.497668 3.148510 2.572512 13 H 3.818481 2.633373 3.069054 2.634830 3.149422 14 H 3.785312 3.150701 2.496634 3.819556 3.784496 11 12 13 14 11 C 0.000000 12 H 1.096681 0.000000 13 H 1.098113 1.771376 0.000000 14 H 1.096683 1.772498 1.771345 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 -0.546535 1.355922 0.095848 2 6 0 0.000052 -0.000001 -0.372999 3 6 0 1.447610 -0.204690 0.095901 4 1 0 2.102146 0.597401 -0.265920 5 1 0 -1.569126 1.520929 -0.264375 6 1 0 0.074669 2.184041 -0.266131 7 1 0 -0.567569 1.410765 1.192408 8 1 0 0.000011 -0.000052 -1.473545 9 1 0 1.505673 -0.212021 1.192440 10 1 0 1.853491 -1.157575 -0.264575 11 6 0 -0.901078 -1.151244 0.095864 12 1 0 -0.532442 -2.119416 -0.263942 13 1 0 -0.938378 -1.196370 1.192415 14 1 0 -1.928773 -1.027627 -0.266456 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7379310 7.7371974 4.4798080 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0748046764 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 6095060. SCF Done: E(RB+HF-LYP) = -158.458806451 A.U. after 9 cycles Convg = 0.4281D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019307 0.000023221 0.000002630 2 6 -0.000051089 -0.000032090 0.000005807 3 6 0.000012141 -0.000065368 -0.000001928 4 1 -0.000010395 -0.000004121 0.000004145 5 1 -0.000008356 -0.000015743 -0.000020619 6 1 -0.000027840 -0.000018810 0.000000003 7 1 0.000033508 0.000017431 -0.000010501 8 1 0.000004421 -0.000000627 -0.000000829 9 1 0.000028768 0.000029549 0.000012221 10 1 0.000002566 0.000018164 0.000004880 11 6 0.000009048 -0.000005614 0.000020527 12 1 -0.000001268 -0.000001082 -0.000011905 13 1 0.000031334 0.000023060 0.000000641 14 1 -0.000003531 0.000032033 -0.000005071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065368 RMS 0.000020734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064876 RMS 0.000019227 Search for a local minimum. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 6 4 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.98687. Iteration 1 RMS(Cart)= 0.00135989 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90127 0.00002 0.00011 0.00000 0.00011 2.90138 R2 2.07240 0.00002 0.00004 0.00000 0.00004 2.07244 R3 2.07242 0.00000 0.00001 0.00000 0.00001 2.07244 R4 2.07517 -0.00002 -0.00003 0.00000 -0.00003 2.07514 R5 2.90132 0.00000 -0.00008 0.00000 -0.00008 2.90124 R6 2.07973 0.00000 -0.00001 0.00000 -0.00001 2.07972 R7 2.90134 -0.00001 0.00002 0.00000 0.00002 2.90136 R8 2.07240 -0.00001 -0.00005 0.00000 -0.00005 2.07235 R9 2.07511 0.00002 0.00001 0.00000 0.00001 2.07512 R10 2.07240 0.00000 -0.00002 0.00000 -0.00002 2.07237 R11 2.07243 0.00000 0.00001 0.00000 0.00001 2.07243 R12 2.07513 0.00000 0.00003 0.00000 0.00003 2.07516 R13 2.07243 -0.00003 -0.00003 0.00000 -0.00003 2.07240 A1 1.94394 0.00000 0.00036 0.00000 0.00036 1.94430 A2 1.94383 0.00004 0.00004 0.00000 0.00004 1.94386 A3 1.93464 -0.00004 -0.00024 0.00000 -0.00024 1.93440 A4 1.88194 -0.00003 -0.00018 0.00000 -0.00018 1.88176 A5 1.87824 0.00003 0.00000 0.00000 0.00000 1.87824 A6 1.87836 0.00000 0.00001 0.00000 0.00001 1.87837 A7 1.93922 0.00002 -0.00002 0.00000 -0.00002 1.93920 A8 1.88116 -0.00002 0.00015 0.00000 0.00015 1.88132 A9 1.93909 0.00005 0.00006 0.00000 0.00006 1.93915 A10 1.88119 0.00002 -0.00002 0.00000 -0.00002 1.88117 A11 1.93922 -0.00006 -0.00027 0.00000 -0.00027 1.93896 A12 1.88108 0.00001 0.00010 0.00000 0.00010 1.88118 A13 1.94384 -0.00001 0.00009 0.00000 0.00009 1.94393 A14 1.93448 0.00003 -0.00001 0.00000 -0.00001 1.93447 A15 1.94379 0.00003 -0.00027 0.00000 -0.00027 1.94352 A16 1.87841 -0.00001 0.00007 0.00000 0.00007 1.87848 A17 1.88195 0.00000 0.00010 0.00000 0.00010 1.88205 A18 1.87849 -0.00004 0.00003 0.00000 0.00003 1.87852 A19 1.94388 -0.00001 0.00012 0.00000 0.00012 1.94400 A20 1.93446 0.00001 -0.00006 0.00000 -0.00006 1.93440 A21 1.94400 -0.00002 0.00005 0.00000 0.00005 1.94405 A22 1.87838 0.00000 -0.00005 0.00000 -0.00005 1.87834 A23 1.88190 0.00001 -0.00003 0.00000 -0.00003 1.88187 A24 1.87833 0.00002 -0.00004 0.00000 -0.00004 1.87829 D1 3.10920 0.00001 -0.00285 0.00000 -0.00285 3.10636 D2 1.05177 0.00000 -0.00290 0.00000 -0.00290 1.04887 D3 -1.00545 -0.00002 -0.00316 0.00000 -0.00316 -1.00860 D4 1.00756 0.00002 -0.00289 0.00000 -0.00289 1.00468 D5 -1.04987 0.00001 -0.00294 0.00000 -0.00294 -1.05281 D6 -3.10708 -0.00001 -0.00320 0.00000 -0.00320 -3.11028 D7 -1.08324 0.00002 -0.00277 0.00000 -0.00277 -1.08601 D8 -3.14068 0.00001 -0.00282 0.00000 -0.00282 3.13969 D9 1.08529 -0.00001 -0.00308 0.00000 -0.00308 1.08222 D10 -1.00739 0.00002 0.00139 0.00000 0.00139 -1.00600 D11 1.08338 0.00002 0.00153 0.00000 0.00153 1.08491 D12 -3.10895 0.00001 0.00138 0.00000 0.00138 -3.10757 D13 1.05002 0.00001 0.00155 0.00000 0.00155 1.05158 D14 3.14080 0.00001 0.00169 0.00000 0.00169 -3.14069 D15 -1.05154 0.00000 0.00155 0.00000 0.00155 -1.04999 D16 3.10733 -0.00001 0.00152 0.00000 0.00152 3.10885 D17 -1.08508 -0.00001 0.00166 0.00000 0.00166 -1.08342 D18 1.00577 -0.00002 0.00151 0.00000 0.00151 1.00728 D19 3.10962 -0.00001 0.00102 0.00000 0.00102 3.11065 D20 -1.08281 -0.00002 0.00100 0.00000 0.00100 -1.08180 D21 1.00796 -0.00001 0.00095 0.00000 0.00095 1.00891 D22 -1.00503 0.00000 0.00085 0.00000 0.00085 -1.00417 D23 1.08573 -0.00001 0.00083 0.00000 0.00083 1.08656 D24 -3.10669 0.00000 0.00078 0.00000 0.00078 -3.10591 D25 1.05236 -0.00001 0.00074 0.00000 0.00074 1.05309 D26 -3.14007 -0.00002 0.00072 0.00000 0.00072 -3.13936 D27 -1.04931 -0.00001 0.00066 0.00000 0.00066 -1.04865 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005331 0.001800 NO RMS Displacement 0.001360 0.001200 NO Predicted change in Energy=-4.746198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418456 -0.175029 -0.322543 2 6 0 0.116835 -0.169079 -0.311448 3 6 0 0.664275 1.265226 -0.322870 4 1 0 0.302454 1.824289 -1.194166 5 1 0 -1.814462 -1.197344 -0.350421 6 1 0 -1.813972 0.361890 -1.193179 7 1 0 -1.817402 0.311462 0.577474 8 1 0 0.461693 -0.667800 -1.229894 9 1 0 0.349217 1.810746 0.576563 10 1 0 1.760561 1.274048 -0.349742 11 6 0 0.664108 -0.959894 0.885363 12 1 0 1.760493 -0.985001 0.880369 13 1 0 0.346344 -0.504366 1.832679 14 1 0 0.304591 -1.995933 0.878189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535342 0.000000 3 C 2.532213 1.535269 0.000000 4 H 2.778224 2.187958 1.096641 0.000000 5 H 1.096689 2.188323 3.494159 3.784641 0.000000 6 H 1.096686 2.188011 2.777618 2.572522 1.772414 7 H 1.098118 2.182287 2.806956 3.149784 1.771297 8 H 2.145010 1.100542 2.144836 2.497427 2.496953 9 H 2.806486 2.182263 1.098104 1.771398 3.819609 10 H 3.493811 2.187675 1.096652 1.772539 4.346099 11 C 2.532217 1.535335 2.531992 3.493838 2.779722 12 H 3.494105 2.188097 2.777228 3.784400 3.786851 13 H 2.804989 2.182286 2.806942 3.819208 3.148845 14 H 2.779629 2.188123 3.493862 4.346119 2.576356 6 7 8 9 10 6 H 0.000000 7 H 1.771374 0.000000 8 H 2.498051 3.069171 0.000000 9 H 3.148103 2.634785 3.069060 0.000000 10 H 3.784271 3.819440 2.496498 1.771434 0.000000 11 C 3.494041 2.805180 2.144902 2.805523 2.778164 12 H 4.346322 3.817577 2.498141 3.146458 2.572251 13 H 3.817483 2.631143 3.069099 2.633928 3.150513 14 H 3.786581 3.149183 2.496525 3.818870 3.784236 11 12 13 14 11 C 0.000000 12 H 1.096684 0.000000 13 H 1.098129 1.771361 0.000000 14 H 1.096668 1.772467 1.771317 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 -1.456439 -0.127524 0.095859 2 6 0 -0.000049 0.000048 -0.373109 3 6 0 0.617801 1.324933 0.095923 4 1 0 0.040634 2.184930 -0.264503 5 1 0 -1.913695 -1.056073 -0.266686 6 1 0 -2.066873 0.709707 -0.263497 7 1 0 -1.514432 -0.134613 1.192421 8 1 0 0.000069 0.000106 -1.473651 9 1 0 0.643247 1.377508 1.192472 10 1 0 1.647087 1.435796 -0.265913 11 6 0 0.838658 -1.197408 0.095850 12 1 0 1.872498 -1.126558 -0.263135 13 1 0 0.870172 -1.246627 1.192423 14 1 0 0.421471 -2.144471 -0.267067 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7385085 7.7368446 4.4799752 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0754837865 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 6095060. SCF Done: E(RB+HF-LYP) = -158.458811123 A.U. after 10 cycles Convg = 0.6507D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002951 0.000015156 -0.000029806 2 6 -0.000072079 -0.000038858 0.000035454 3 6 0.000009698 -0.000037849 0.000027460 4 1 -0.000006431 0.000017592 -0.000024743 5 1 0.000080443 -0.000000788 0.000024005 6 1 0.000029026 0.000006745 -0.000001423 7 1 -0.000034964 0.000007008 -0.000008149 8 1 0.000001348 0.000004952 -0.000007524 9 1 0.000010542 0.000000961 0.000000951 10 1 0.000017281 0.000059832 -0.000008535 11 6 -0.000026769 -0.000015857 0.000020521 12 1 -0.000001649 -0.000003105 -0.000012839 13 1 0.000023049 -0.000004137 -0.000009939 14 1 -0.000026544 -0.000011651 -0.000005432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080443 RMS 0.000026204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111018 RMS 0.000028133 Search for a local minimum. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 6 7 Eigenvalues --- 0.00147 0.00302 0.00627 0.03571 0.04754 Eigenvalues --- 0.04937 0.05347 0.05409 0.05446 0.05506 Eigenvalues --- 0.05550 0.05708 0.14094 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16118 0.16603 Eigenvalues --- 0.17427 0.18820 0.26786 0.28890 0.29870 Eigenvalues --- 0.32317 0.33576 0.33792 0.33898 0.33942 Eigenvalues --- 0.33990 0.34051 0.34053 0.34093 0.34347 Eigenvalues --- 0.546411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.35229746D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00229477 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90138 -0.00007 0.00000 -0.00006 -0.00006 2.90131 R2 2.07244 -0.00003 0.00000 0.00000 0.00000 2.07245 R3 2.07244 -0.00001 0.00000 -0.00002 -0.00002 2.07242 R4 2.07514 0.00001 0.00000 0.00000 0.00000 2.07514 R5 2.90124 0.00005 0.00000 0.00010 0.00010 2.90134 R6 2.07972 0.00000 0.00000 0.00003 0.00003 2.07975 R7 2.90136 0.00000 0.00000 -0.00011 -0.00011 2.90125 R8 2.07235 0.00003 0.00000 0.00006 0.00006 2.07241 R9 2.07512 0.00000 0.00000 0.00004 0.00004 2.07516 R10 2.07237 0.00002 0.00000 0.00004 0.00004 2.07241 R11 2.07243 0.00000 0.00000 -0.00003 -0.00003 2.07240 R12 2.07516 -0.00002 0.00000 -0.00003 -0.00003 2.07513 R13 2.07240 0.00002 0.00000 -0.00002 -0.00002 2.07238 A1 1.94430 -0.00011 0.00000 -0.00046 -0.00046 1.94384 A2 1.94386 -0.00002 0.00000 0.00013 0.00013 1.94400 A3 1.93440 0.00007 0.00000 0.00019 0.00019 1.93460 A4 1.88176 0.00006 0.00000 0.00006 0.00006 1.88182 A5 1.87824 0.00002 0.00000 0.00015 0.00015 1.87840 A6 1.87837 -0.00001 0.00000 -0.00006 -0.00006 1.87830 A7 1.93920 -0.00001 0.00000 0.00008 0.00008 1.93928 A8 1.88132 0.00000 0.00000 -0.00018 -0.00018 1.88114 A9 1.93915 -0.00001 0.00000 0.00008 0.00008 1.93923 A10 1.88117 0.00000 0.00000 0.00008 0.00008 1.88125 A11 1.93896 0.00004 0.00000 0.00007 0.00007 1.93903 A12 1.88118 -0.00001 0.00000 -0.00015 -0.00015 1.88103 A13 1.94393 -0.00002 0.00000 -0.00013 -0.00013 1.94380 A14 1.93447 0.00000 0.00000 0.00017 0.00017 1.93464 A15 1.94352 0.00009 0.00000 0.00043 0.00043 1.94395 A16 1.87848 0.00000 0.00000 -0.00018 -0.00018 1.87830 A17 1.88205 -0.00004 0.00000 -0.00011 -0.00011 1.88195 A18 1.87852 -0.00003 0.00000 -0.00021 -0.00021 1.87830 A19 1.94400 -0.00002 0.00000 -0.00034 -0.00034 1.94365 A20 1.93440 0.00002 0.00000 0.00014 0.00014 1.93454 A21 1.94405 -0.00002 0.00000 -0.00012 -0.00012 1.94393 A22 1.87834 0.00000 0.00000 0.00004 0.00004 1.87837 A23 1.88187 0.00002 0.00000 0.00010 0.00010 1.88197 A24 1.87829 0.00000 0.00000 0.00020 0.00020 1.87849 D1 3.10636 -0.00001 0.00000 0.00456 0.00456 3.11091 D2 1.04887 0.00000 0.00000 0.00453 0.00453 1.05339 D3 -1.00860 0.00002 0.00000 0.00477 0.00477 -1.00383 D4 1.00468 0.00000 0.00000 0.00471 0.00471 1.00939 D5 -1.05281 0.00001 0.00000 0.00468 0.00468 -1.04813 D6 -3.11028 0.00004 0.00000 0.00492 0.00492 -3.10536 D7 -1.08601 -0.00002 0.00000 0.00458 0.00458 -1.08143 D8 3.13969 0.00000 0.00000 0.00454 0.00454 -3.13895 D9 1.08222 0.00002 0.00000 0.00479 0.00479 1.08701 D10 -1.00600 0.00002 0.00000 -0.00176 -0.00176 -1.00777 D11 1.08491 0.00000 0.00000 -0.00196 -0.00196 1.08295 D12 -3.10757 0.00001 0.00000 -0.00183 -0.00183 -3.10940 D13 1.05158 0.00000 0.00000 -0.00188 -0.00188 1.04969 D14 -3.14069 -0.00001 0.00000 -0.00208 -0.00208 3.14041 D15 -1.04999 0.00000 0.00000 -0.00196 -0.00196 -1.05195 D16 3.10885 0.00001 0.00000 -0.00198 -0.00198 3.10687 D17 -1.08342 0.00000 0.00000 -0.00218 -0.00218 -1.08560 D18 1.00728 0.00001 0.00000 -0.00205 -0.00205 1.00523 D19 3.11065 -0.00002 0.00000 -0.00301 -0.00301 3.10763 D20 -1.08180 -0.00002 0.00000 -0.00310 -0.00310 -1.08490 D21 1.00891 -0.00001 0.00000 -0.00283 -0.00283 1.00608 D22 -1.00417 -0.00001 0.00000 -0.00280 -0.00280 -1.00697 D23 1.08656 -0.00001 0.00000 -0.00288 -0.00288 1.08368 D24 -3.10591 -0.00001 0.00000 -0.00261 -0.00261 -3.10853 D25 1.05309 0.00000 0.00000 -0.00276 -0.00276 1.05034 D26 -3.13936 0.00000 0.00000 -0.00284 -0.00284 3.14099 D27 -1.04865 0.00000 0.00000 -0.00257 -0.00257 -1.05121 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007502 0.001800 NO RMS Displacement 0.002295 0.001200 NO Predicted change in Energy=-3.176137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418456 -0.175078 -0.322595 2 6 0 0.116800 -0.168807 -0.311411 3 6 0 0.664064 1.265629 -0.321944 4 1 0 0.303563 1.824515 -1.193942 5 1 0 -1.813809 -1.197750 -0.346451 6 1 0 -1.814134 0.358154 -1.195409 7 1 0 -1.817752 0.314882 0.575383 8 1 0 0.461636 -0.666971 -1.230184 9 1 0 0.347310 1.811353 0.576794 10 1 0 1.760413 1.275086 -0.346876 11 6 0 0.664277 -0.960417 0.884706 12 1 0 1.760586 -0.987610 0.877684 13 1 0 0.349105 -0.504046 1.832462 14 1 0 0.302673 -1.995724 0.878156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535310 0.000000 3 C 2.532297 1.535323 0.000000 4 H 2.779023 2.187939 1.096675 0.000000 5 H 1.096691 2.187967 3.494093 3.786237 0.000000 6 H 1.096678 2.188069 2.779913 2.575822 1.772446 7 H 1.098118 2.182396 2.805090 3.147933 1.771397 8 H 2.144860 1.100555 2.144952 2.496759 2.498071 9 H 2.805840 2.182448 1.098125 1.771325 3.818051 10 H 3.494105 2.188047 1.096673 1.772514 4.346260 11 C 2.532214 1.535276 2.532051 3.493814 2.777225 12 H 3.493879 2.187788 2.778229 3.784521 3.784041 13 H 2.806557 2.182325 2.805783 3.818821 3.147552 14 H 2.778280 2.187977 3.493890 4.346012 2.572143 6 7 8 9 10 6 H 0.000000 7 H 1.771325 0.000000 8 H 2.496241 3.069156 0.000000 9 H 3.150291 2.631905 3.069255 0.000000 10 H 3.786576 3.817829 2.497727 1.771329 0.000000 11 C 3.493999 2.807585 2.144745 2.806775 2.777729 12 H 4.345966 3.819997 2.496635 3.149933 2.572808 13 H 3.819816 2.635557 3.069040 2.633966 3.147477 14 H 3.784348 3.150678 2.497189 3.819247 3.784694 11 12 13 14 11 C 0.000000 12 H 1.096669 0.000000 13 H 1.098112 1.771360 0.000000 14 H 1.096659 1.772514 1.771428 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 1.442363 -0.238969 0.095890 2 6 0 0.000066 0.000005 -0.372986 3 6 0 -0.928182 -1.129498 0.095838 4 1 0 -0.584139 -2.105798 -0.266333 5 1 0 2.115088 0.549340 -0.262917 6 1 0 1.826989 -1.199530 -0.267550 7 1 0 1.499767 -0.251395 1.192436 8 1 0 0.000102 0.000174 -1.473541 9 1 0 -0.964488 -1.175714 1.192389 10 1 0 -1.953217 -0.979998 -0.264223 11 6 0 -0.514215 1.368485 0.095897 12 1 0 -1.532016 1.558098 -0.265784 13 1 0 -0.535493 1.423082 1.192444 14 1 0 0.127215 2.181602 -0.264754 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7383312 7.7367977 4.4798092 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0748016493 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 6095060. SCF Done: E(RB+HF-LYP) = -158.458806345 A.U. after 11 cycles Convg = 0.3667D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026252 0.000032788 -0.000038567 2 6 0.000071725 -0.000063098 0.000063371 3 6 -0.000006242 0.000028691 -0.000039918 4 1 0.000014144 -0.000001955 -0.000001023 5 1 -0.000002272 0.000013500 -0.000009418 6 1 -0.000025339 0.000015239 0.000002625 7 1 -0.000016176 -0.000005222 0.000001243 8 1 0.000003163 0.000013521 -0.000000637 9 1 -0.000036132 -0.000017055 -0.000010555 10 1 -0.000019826 -0.000014493 -0.000002817 11 6 0.000000298 0.000018714 0.000027267 12 1 0.000005437 -0.000001283 0.000003253 13 1 -0.000036124 -0.000013792 -0.000006190 14 1 0.000021091 -0.000005556 0.000011366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071725 RMS 0.000025018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070338 RMS 0.000019531 Search for a local minimum. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 6 8 7 Trust test=-1.50D+01 RLast= 1.75D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.97851. Iteration 1 RMS(Cart)= 0.00224547 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90131 0.00003 0.00006 0.00000 0.00006 2.90138 R2 2.07245 -0.00001 0.00000 0.00000 0.00000 2.07244 R3 2.07242 0.00001 0.00002 0.00000 0.00002 2.07244 R4 2.07514 0.00001 0.00000 0.00000 0.00000 2.07514 R5 2.90134 -0.00002 -0.00010 0.00000 -0.00010 2.90124 R6 2.07975 0.00000 -0.00002 0.00000 -0.00002 2.07972 R7 2.90125 0.00002 0.00011 0.00000 0.00011 2.90136 R8 2.07241 0.00000 -0.00006 0.00000 -0.00006 2.07235 R9 2.07516 -0.00001 -0.00004 0.00000 -0.00004 2.07512 R10 2.07241 -0.00002 -0.00004 0.00000 -0.00004 2.07237 R11 2.07240 0.00001 0.00003 0.00000 0.00003 2.07243 R12 2.07513 -0.00001 0.00003 0.00000 0.00003 2.07516 R13 2.07238 0.00000 0.00002 0.00000 0.00002 2.07240 A1 1.94384 0.00001 0.00045 0.00000 0.00045 1.94429 A2 1.94400 0.00004 -0.00013 0.00000 -0.00013 1.94387 A3 1.93460 0.00000 -0.00019 0.00000 -0.00019 1.93441 A4 1.88182 -0.00002 -0.00006 0.00000 -0.00006 1.88176 A5 1.87840 -0.00001 -0.00015 0.00000 -0.00015 1.87825 A6 1.87830 -0.00002 0.00006 0.00000 0.00006 1.87836 A7 1.93928 -0.00007 -0.00007 0.00000 -0.00007 1.93921 A8 1.88114 0.00002 0.00017 0.00000 0.00017 1.88131 A9 1.93923 0.00002 -0.00008 0.00000 -0.00008 1.93915 A10 1.88125 -0.00001 -0.00008 0.00000 -0.00008 1.88117 A11 1.93903 0.00004 -0.00007 0.00000 -0.00007 1.93896 A12 1.88103 -0.00001 0.00015 0.00000 0.00015 1.88118 A13 1.94380 0.00002 0.00013 0.00000 0.00013 1.94393 A14 1.93464 -0.00004 -0.00016 0.00000 -0.00016 1.93448 A15 1.94395 -0.00002 -0.00042 0.00000 -0.00042 1.94353 A16 1.87830 0.00001 0.00018 0.00000 0.00018 1.87847 A17 1.88195 0.00000 0.00010 0.00000 0.00010 1.88205 A18 1.87830 0.00003 0.00021 0.00000 0.00021 1.87851 A19 1.94365 -0.00001 0.00034 0.00000 0.00034 1.94399 A20 1.93454 -0.00001 -0.00014 0.00000 -0.00014 1.93440 A21 1.94393 0.00002 0.00012 0.00000 0.00012 1.94405 A22 1.87837 0.00002 -0.00004 0.00000 -0.00004 1.87834 A23 1.88197 -0.00001 -0.00010 0.00000 -0.00010 1.88187 A24 1.87849 -0.00001 -0.00020 0.00000 -0.00020 1.87829 D1 3.11091 -0.00002 -0.00446 0.00000 -0.00446 3.10645 D2 1.05339 0.00001 -0.00443 0.00000 -0.00443 1.04896 D3 -1.00383 0.00000 -0.00467 0.00000 -0.00467 -1.00850 D4 1.00939 -0.00003 -0.00461 0.00000 -0.00461 1.00478 D5 -1.04813 0.00000 -0.00458 0.00000 -0.00458 -1.05271 D6 -3.10536 -0.00001 -0.00482 0.00000 -0.00482 -3.11018 D7 -1.08143 -0.00003 -0.00448 0.00000 -0.00448 -1.08591 D8 -3.13895 0.00001 -0.00445 0.00000 -0.00445 3.13979 D9 1.08701 0.00000 -0.00468 0.00000 -0.00468 1.08232 D10 -1.00777 0.00001 0.00173 0.00000 0.00173 -1.00604 D11 1.08295 0.00000 0.00192 0.00000 0.00192 1.08487 D12 -3.10940 0.00001 0.00180 0.00000 0.00180 -3.10761 D13 1.04969 -0.00001 0.00184 0.00000 0.00184 1.05153 D14 3.14041 -0.00002 0.00204 0.00000 0.00204 -3.14074 D15 -1.05195 -0.00001 0.00191 0.00000 0.00191 -1.05003 D16 3.10687 0.00000 0.00194 0.00000 0.00194 3.10881 D17 -1.08560 -0.00001 0.00213 0.00000 0.00213 -1.08347 D18 1.00523 0.00000 0.00201 0.00000 0.00201 1.00724 D19 3.10763 0.00003 0.00295 0.00000 0.00295 3.11058 D20 -1.08490 0.00004 0.00303 0.00000 0.00303 -1.08187 D21 1.00608 0.00003 0.00277 0.00000 0.00277 1.00884 D22 -1.00697 -0.00001 0.00274 0.00000 0.00274 -1.00423 D23 1.08368 0.00000 0.00282 0.00000 0.00282 1.08650 D24 -3.10853 -0.00001 0.00256 0.00000 0.00256 -3.10597 D25 1.05034 0.00000 0.00270 0.00000 0.00270 1.05304 D26 3.14099 0.00001 0.00278 0.00000 0.00278 -3.13942 D27 -1.05121 0.00000 0.00251 0.00000 0.00251 -1.04870 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007341 0.001800 NO RMS Displacement 0.002245 0.001200 NO Predicted change in Energy=-4.823836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418456 -0.175030 -0.322544 2 6 0 0.116834 -0.169073 -0.311447 3 6 0 0.664270 1.265235 -0.322850 4 1 0 0.302478 1.824294 -1.194161 5 1 0 -1.814448 -1.197353 -0.350335 6 1 0 -1.813975 0.361810 -1.193227 7 1 0 -1.817410 0.311536 0.577429 8 1 0 0.461691 -0.667782 -1.229901 9 1 0 0.349176 1.810759 0.576568 10 1 0 1.760558 1.274071 -0.349680 11 6 0 0.664111 -0.959905 0.885349 12 1 0 1.760495 -0.985057 0.880311 13 1 0 0.346403 -0.504359 1.832674 14 1 0 0.304550 -1.995928 0.878189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535342 0.000000 3 C 2.532215 1.535271 0.000000 4 H 2.778242 2.187958 1.096642 0.000000 5 H 1.096689 2.188315 3.494158 3.784675 0.000000 6 H 1.096686 2.188012 2.777667 2.572593 1.772415 7 H 1.098118 2.182289 2.806916 3.149745 1.771300 8 H 2.145007 1.100542 2.144839 2.497412 2.496977 9 H 2.806472 2.182267 1.098104 1.771396 3.819576 10 H 3.493818 2.187683 1.096652 1.772538 4.346102 11 C 2.532217 1.535333 2.531994 3.493838 2.779668 12 H 3.494100 2.188090 2.777250 3.784402 3.786790 13 H 2.805023 2.182287 2.806917 3.819199 3.148817 14 H 2.779600 2.188120 3.493862 4.346117 2.576266 6 7 8 9 10 6 H 0.000000 7 H 1.771373 0.000000 8 H 2.498012 3.069170 0.000000 9 H 3.148150 2.634723 3.069064 0.000000 10 H 3.784320 3.819406 2.496524 1.771431 0.000000 11 C 3.494041 2.805231 2.144899 2.805550 2.778154 12 H 4.346314 3.817629 2.498109 3.146532 2.572263 13 H 3.817533 2.631237 3.069098 2.633929 3.150447 14 H 3.786533 3.149215 2.496539 3.818878 3.784246 11 12 13 14 11 C 0.000000 12 H 1.096684 0.000000 13 H 1.098129 1.771361 0.000000 14 H 1.096667 1.772468 1.771320 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 -1.457018 -0.120739 0.095859 2 6 0 -0.000049 0.000046 -0.373106 3 6 0 0.623967 1.322042 0.095921 4 1 0 0.050833 2.184717 -0.264542 5 1 0 -1.918553 -1.047200 -0.266606 6 1 0 -2.063570 0.719270 -0.263584 7 1 0 -1.515057 -0.127454 1.192422 8 1 0 0.000067 0.000099 -1.473649 9 1 0 0.649620 1.374524 1.192470 10 1 0 1.653773 1.428097 -0.265876 11 6 0 0.833071 -1.201302 0.095851 12 1 0 1.867211 -1.135294 -0.263192 13 1 0 0.864413 -1.250632 1.192423 14 1 0 0.411441 -2.146413 -0.267017 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7385030 7.7368452 4.4799717 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0754690163 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 6095060. SCF Done: E(RB+HF-LYP) = -158.458811503 A.U. after 11 cycles Convg = 0.4898D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002473 0.000019265 -0.000032394 2 6 -0.000073798 -0.000040266 0.000037282 3 6 0.000012385 -0.000036157 0.000026445 4 1 -0.000009397 0.000015111 -0.000023710 5 1 0.000080005 -0.000000627 0.000023143 6 1 0.000026765 0.000006251 -0.000002004 7 1 -0.000035167 0.000007017 -0.000008076 8 1 0.000001689 0.000005379 -0.000007543 9 1 0.000012966 -0.000000147 0.000001360 10 1 0.000014534 0.000057742 -0.000008636 11 6 -0.000029629 -0.000016824 0.000020287 12 1 0.000001201 -0.000002247 -0.000012697 13 1 0.000026096 -0.000003402 -0.000009499 14 1 -0.000025176 -0.000011096 -0.000003958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080005 RMS 0.000026342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111409 RMS 0.000027614 Search for a local minimum. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 6 8 9 Eigenvalues --- 0.00203 0.00317 0.00721 0.03531 0.04935 Eigenvalues --- 0.04957 0.05344 0.05411 0.05452 0.05557 Eigenvalues --- 0.05607 0.05728 0.13126 0.15943 0.15996 Eigenvalues --- 0.15998 0.16000 0.16042 0.16168 0.16794 Eigenvalues --- 0.18141 0.20616 0.27382 0.28904 0.30319 Eigenvalues --- 0.32468 0.33528 0.33738 0.33900 0.33972 Eigenvalues --- 0.33988 0.34051 0.34055 0.34192 0.34632 Eigenvalues --- 0.556941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59174035D-07. Quartic linear search produced a step of 0.00603. Iteration 1 RMS(Cart)= 0.00086685 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90138 -0.00007 0.00000 -0.00008 -0.00008 2.90130 R2 2.07244 -0.00003 0.00000 -0.00002 -0.00002 2.07242 R3 2.07244 -0.00001 0.00000 0.00000 0.00000 2.07243 R4 2.07514 0.00001 0.00000 0.00000 0.00000 2.07514 R5 2.90124 0.00004 0.00000 0.00005 0.00005 2.90129 R6 2.07972 0.00000 0.00000 0.00000 0.00000 2.07972 R7 2.90136 0.00000 0.00000 0.00002 0.00002 2.90138 R8 2.07235 0.00003 0.00000 0.00003 0.00003 2.07238 R9 2.07512 0.00000 0.00000 0.00001 0.00001 2.07513 R10 2.07237 0.00001 0.00000 0.00001 0.00001 2.07238 R11 2.07243 0.00000 0.00000 0.00001 0.00001 2.07244 R12 2.07516 -0.00002 0.00000 -0.00003 -0.00003 2.07513 R13 2.07240 0.00002 0.00000 -0.00001 -0.00001 2.07239 A1 1.94429 -0.00011 0.00000 -0.00028 -0.00028 1.94400 A2 1.94387 -0.00002 0.00000 0.00001 0.00001 1.94388 A3 1.93441 0.00007 0.00000 0.00011 0.00011 1.93452 A4 1.88176 0.00006 0.00000 0.00006 0.00006 1.88182 A5 1.87825 0.00002 0.00000 0.00009 0.00009 1.87834 A6 1.87836 -0.00001 0.00000 0.00002 0.00002 1.87838 A7 1.93921 -0.00001 0.00000 0.00005 0.00005 1.93925 A8 1.88131 -0.00001 0.00000 -0.00016 -0.00016 1.88115 A9 1.93915 -0.00001 0.00000 0.00013 0.00013 1.93928 A10 1.88117 0.00000 0.00000 0.00000 0.00000 1.88117 A11 1.93896 0.00004 0.00000 0.00004 0.00004 1.93900 A12 1.88118 -0.00001 0.00000 -0.00007 -0.00007 1.88111 A13 1.94393 -0.00002 0.00000 -0.00009 -0.00009 1.94383 A14 1.93448 0.00000 0.00000 0.00003 0.00003 1.93450 A15 1.94353 0.00008 0.00000 0.00025 0.00025 1.94378 A16 1.87847 0.00000 0.00000 -0.00004 -0.00004 1.87843 A17 1.88205 -0.00003 0.00000 -0.00005 -0.00005 1.88200 A18 1.87851 -0.00003 0.00000 -0.00011 -0.00011 1.87841 A19 1.94399 -0.00002 0.00000 -0.00007 -0.00007 1.94392 A20 1.93440 0.00002 0.00000 -0.00001 -0.00001 1.93440 A21 1.94405 -0.00002 0.00000 -0.00001 -0.00001 1.94404 A22 1.87834 0.00000 0.00000 -0.00002 -0.00002 1.87832 A23 1.88187 0.00001 0.00000 0.00002 0.00002 1.88189 A24 1.87829 0.00000 0.00000 0.00009 0.00009 1.87838 D1 3.10645 -0.00001 0.00000 -0.00174 -0.00174 3.10471 D2 1.04896 0.00000 0.00000 -0.00167 -0.00167 1.04729 D3 -1.00850 0.00002 0.00000 -0.00156 -0.00156 -1.01006 D4 1.00478 0.00000 0.00000 -0.00163 -0.00163 1.00315 D5 -1.05271 0.00001 0.00000 -0.00156 -0.00156 -1.05427 D6 -3.11018 0.00003 0.00000 -0.00145 -0.00145 -3.11163 D7 -1.08591 -0.00002 0.00000 -0.00174 -0.00174 -1.08765 D8 3.13979 0.00000 0.00000 -0.00167 -0.00167 3.13812 D9 1.08232 0.00002 0.00000 -0.00156 -0.00156 1.08076 D10 -1.00604 0.00002 0.00000 0.00168 0.00168 -1.00436 D11 1.08487 0.00001 0.00000 0.00158 0.00158 1.08646 D12 -3.10761 0.00002 0.00000 0.00163 0.00163 -3.10598 D13 1.05153 0.00000 0.00000 0.00151 0.00151 1.05305 D14 -3.14074 -0.00001 0.00000 0.00142 0.00142 -3.13932 D15 -1.05003 0.00000 0.00000 0.00147 0.00146 -1.04857 D16 3.10881 0.00001 0.00000 0.00145 0.00145 3.11025 D17 -1.08347 0.00000 0.00000 0.00135 0.00135 -1.08212 D18 1.00724 0.00001 0.00000 0.00140 0.00140 1.00864 D19 3.11058 -0.00002 0.00000 0.00023 0.00023 3.11081 D20 -1.08187 -0.00002 0.00000 0.00016 0.00016 -1.08171 D21 1.00884 -0.00001 0.00000 0.00027 0.00026 1.00911 D22 -1.00423 -0.00001 0.00000 0.00042 0.00042 -1.00381 D23 1.08650 -0.00001 0.00000 0.00035 0.00035 1.08685 D24 -3.10597 -0.00001 0.00000 0.00045 0.00045 -3.10552 D25 1.05304 0.00000 0.00000 0.00040 0.00040 1.05343 D26 -3.13942 0.00000 0.00000 0.00033 0.00033 -3.13909 D27 -1.04870 0.00000 0.00000 0.00043 0.00043 -1.04827 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003129 0.001800 NO RMS Displacement 0.000867 0.001200 YES Predicted change in Energy=-7.882655D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418451 -0.175017 -0.322700 2 6 0 0.116796 -0.169146 -0.311266 3 6 0 0.664397 1.265124 -0.323055 4 1 0 0.301440 1.824368 -1.193782 5 1 0 -1.814191 -1.197386 -0.351991 6 1 0 -1.813772 0.362949 -1.192774 7 1 0 -1.817692 0.310300 0.577821 8 1 0 0.461657 -0.668163 -1.229550 9 1 0 0.350512 1.810522 0.576871 10 1 0 1.760651 1.274113 -0.351313 11 6 0 0.663956 -0.959767 0.885736 12 1 0 1.760353 -0.984660 0.880888 13 1 0 0.346001 -0.504157 1.832929 14 1 0 0.304622 -1.995864 0.878561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535301 0.000000 3 C 2.532245 1.535297 0.000000 4 H 2.777473 2.187928 1.096657 0.000000 5 H 1.096679 2.188069 3.494022 3.783584 0.000000 6 H 1.096683 2.187983 2.776986 2.570967 1.772444 7 H 1.098118 2.182335 2.807851 3.149873 1.771350 8 H 2.144849 1.100542 2.144863 2.497932 2.495931 9 H 2.807281 2.182315 1.098112 1.771386 3.820502 10 H 3.493921 2.187890 1.096655 1.772520 4.346010 11 C 2.532305 1.535344 2.532058 3.493883 2.780224 12 H 3.494130 2.188053 2.777072 3.784617 3.787164 13 H 2.805059 2.182279 2.807133 3.819030 3.149742 14 H 2.779837 2.188119 3.493904 4.346124 2.577052 6 7 8 9 10 6 H 0.000000 7 H 1.771381 0.000000 8 H 2.498424 3.069106 0.000000 9 H 3.148211 2.636622 3.069103 0.000000 10 H 3.783487 3.820571 2.496222 1.771370 0.000000 11 C 3.494126 2.804721 2.144853 2.805022 2.779074 12 H 4.346320 3.817221 2.498146 3.145334 2.573010 13 H 3.817246 2.630628 3.069048 2.633523 3.151887 14 H 3.787086 3.148501 2.496314 3.818600 3.784886 11 12 13 14 11 C 0.000000 12 H 1.096690 0.000000 13 H 1.098113 1.771344 0.000000 14 H 1.096663 1.772482 1.771362 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 -1.446913 -0.209738 0.095885 2 6 0 -0.000088 0.000001 -0.373003 3 6 0 0.541824 1.357804 0.095868 4 1 0 -0.084054 2.183566 -0.263368 5 1 0 -1.851129 -1.162017 -0.268092 6 1 0 -2.103448 0.592366 -0.262312 7 1 0 -1.504371 -0.221644 1.192434 8 1 0 -0.000092 -0.000029 -1.473545 9 1 0 0.565690 1.411335 1.192414 10 1 0 1.562621 1.527613 -0.267161 11 6 0 0.905136 -1.148053 0.095849 12 1 0 1.933313 -1.018551 -0.263053 13 1 0 0.939338 -1.195546 1.192400 14 1 0 0.542377 -2.117173 -0.267307 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7383267 7.7367233 4.4797776 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0745821248 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 6095060. SCF Done: E(RB+HF-LYP) = -158.458806203 A.U. after 8 cycles Convg = 0.4864D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017766 -0.000048699 0.000018144 2 6 0.000052477 0.000043475 -0.000011180 3 6 -0.000033666 -0.000007054 0.000027221 4 1 0.000034580 0.000021253 -0.000011186 5 1 -0.000001078 -0.000001413 0.000025371 6 1 0.000015595 -0.000010982 -0.000001310 7 1 -0.000026863 0.000003017 -0.000005940 8 1 0.000005875 0.000012270 -0.000011155 9 1 -0.000028773 0.000002823 -0.000010607 10 1 0.000021097 0.000013317 0.000003607 11 6 0.000012979 -0.000010396 0.000003674 12 1 -0.000031905 -0.000004491 -0.000012725 13 1 -0.000020280 -0.000011331 -0.000002980 14 1 -0.000017804 -0.000001788 -0.000010936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052477 RMS 0.000020489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082600 RMS 0.000020951 Search for a local minimum. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 6 8 10 9 Trust test=-6.72D+01 RLast= 6.73D-03 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99838. Iteration 1 RMS(Cart)= 0.00086545 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90130 0.00000 0.00008 0.00000 0.00008 2.90138 R2 2.07242 0.00000 0.00002 0.00000 0.00002 2.07244 R3 2.07243 -0.00001 0.00000 0.00000 0.00000 2.07244 R4 2.07514 0.00001 0.00000 0.00000 0.00000 2.07514 R5 2.90129 0.00002 -0.00005 0.00000 -0.00005 2.90124 R6 2.07972 0.00001 0.00000 0.00000 0.00000 2.07972 R7 2.90138 -0.00002 -0.00002 0.00000 -0.00002 2.90136 R8 2.07238 0.00001 -0.00003 0.00000 -0.00003 2.07235 R9 2.07513 -0.00001 -0.00001 0.00000 -0.00001 2.07512 R10 2.07238 0.00002 -0.00001 0.00000 -0.00001 2.07237 R11 2.07244 -0.00003 -0.00001 0.00000 -0.00001 2.07243 R12 2.07513 0.00000 0.00003 0.00000 0.00003 2.07516 R13 2.07239 0.00001 0.00001 0.00000 0.00001 2.07240 A1 1.94400 0.00001 0.00028 0.00000 0.00028 1.94429 A2 1.94388 -0.00001 -0.00001 0.00000 -0.00001 1.94387 A3 1.93452 0.00003 -0.00011 0.00000 -0.00011 1.93441 A4 1.88182 0.00001 -0.00006 0.00000 -0.00006 1.88176 A5 1.87834 -0.00002 -0.00009 0.00000 -0.00009 1.87825 A6 1.87838 -0.00001 -0.00002 0.00000 -0.00002 1.87836 A7 1.93925 0.00003 -0.00005 0.00000 -0.00005 1.93921 A8 1.88115 0.00002 0.00016 0.00000 0.00016 1.88131 A9 1.93928 -0.00008 -0.00013 0.00000 -0.00013 1.93915 A10 1.88117 -0.00002 0.00000 0.00000 0.00000 1.88117 A11 1.93900 0.00005 -0.00004 0.00000 -0.00004 1.93896 A12 1.88111 0.00000 0.00007 0.00000 0.00007 1.88118 A13 1.94383 0.00003 0.00009 0.00000 0.00009 1.94393 A14 1.93450 -0.00001 -0.00003 0.00000 -0.00003 1.93448 A15 1.94378 0.00001 -0.00025 0.00000 -0.00025 1.94353 A16 1.87843 -0.00001 0.00004 0.00000 0.00004 1.87847 A17 1.88200 -0.00003 0.00005 0.00000 0.00005 1.88205 A18 1.87841 0.00001 0.00011 0.00000 0.00011 1.87851 A19 1.94392 -0.00001 0.00007 0.00000 0.00007 1.94399 A20 1.93440 0.00000 0.00001 0.00000 0.00001 1.93440 A21 1.94404 -0.00003 0.00001 0.00000 0.00001 1.94405 A22 1.87832 0.00002 0.00002 0.00000 0.00002 1.87834 A23 1.88189 0.00001 -0.00002 0.00000 -0.00002 1.88187 A24 1.87838 0.00000 -0.00009 0.00000 -0.00009 1.87829 D1 3.10471 0.00000 0.00174 0.00000 0.00174 3.10645 D2 1.04729 0.00000 0.00167 0.00000 0.00167 1.04896 D3 -1.01006 0.00003 0.00156 0.00000 0.00156 -1.00850 D4 1.00315 0.00000 0.00163 0.00000 0.00163 1.00478 D5 -1.05427 0.00000 0.00156 0.00000 0.00156 -1.05271 D6 -3.11163 0.00003 0.00145 0.00000 0.00145 -3.11018 D7 -1.08765 0.00000 0.00173 0.00000 0.00173 -1.08591 D8 3.13812 0.00000 0.00167 0.00000 0.00167 3.13978 D9 1.08076 0.00003 0.00155 0.00000 0.00155 1.08232 D10 -1.00436 -0.00004 -0.00168 0.00000 -0.00168 -1.00604 D11 1.08646 -0.00004 -0.00158 0.00000 -0.00158 1.08487 D12 -3.10598 -0.00003 -0.00163 0.00000 -0.00163 -3.10761 D13 1.05305 -0.00001 -0.00151 0.00000 -0.00151 1.05154 D14 -3.13932 -0.00001 -0.00141 0.00000 -0.00141 -3.14074 D15 -1.04857 0.00000 -0.00146 0.00000 -0.00146 -1.05003 D16 3.11025 0.00001 -0.00145 0.00000 -0.00145 3.10881 D17 -1.08212 0.00001 -0.00135 0.00000 -0.00135 -1.08346 D18 1.00864 0.00002 -0.00140 0.00000 -0.00140 1.00724 D19 3.11081 -0.00002 -0.00023 0.00000 -0.00023 3.11058 D20 -1.08171 0.00000 -0.00016 0.00000 -0.00016 -1.08187 D21 1.00911 -0.00002 -0.00026 0.00000 -0.00026 1.00885 D22 -1.00381 -0.00001 -0.00042 0.00000 -0.00042 -1.00423 D23 1.08685 0.00001 -0.00035 0.00000 -0.00035 1.08650 D24 -3.10552 0.00000 -0.00045 0.00000 -0.00045 -3.10597 D25 1.05343 0.00000 -0.00040 0.00000 -0.00040 1.05304 D26 -3.13909 0.00001 -0.00033 0.00000 -0.00033 -3.13942 D27 -1.04827 0.00000 -0.00043 0.00000 -0.00043 -1.04870 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003124 0.001800 NO RMS Displacement 0.000865 0.001200 YES Predicted change in Energy=-5.163752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418456 -0.175030 -0.322545 2 6 0 0.116834 -0.169073 -0.311447 3 6 0 0.664270 1.265235 -0.322850 4 1 0 0.302476 1.824294 -1.194160 5 1 0 -1.814448 -1.197353 -0.350338 6 1 0 -1.813975 0.361812 -1.193226 7 1 0 -1.817410 0.311534 0.577430 8 1 0 0.461691 -0.667783 -1.229900 9 1 0 0.349179 1.810758 0.576568 10 1 0 1.760558 1.274071 -0.349683 11 6 0 0.664111 -0.959905 0.885349 12 1 0 1.760495 -0.985056 0.880312 13 1 0 0.346403 -0.504359 1.832675 14 1 0 0.304550 -1.995928 0.878189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535342 0.000000 3 C 2.532215 1.535271 0.000000 4 H 2.778240 2.187958 1.096642 0.000000 5 H 1.096689 2.188315 3.494158 3.784674 0.000000 6 H 1.096686 2.188012 2.777666 2.572590 1.772415 7 H 1.098118 2.182289 2.806918 3.149745 1.771300 8 H 2.145007 1.100542 2.144839 2.497413 2.496975 9 H 2.806473 2.182267 1.098104 1.771396 3.819577 10 H 3.493818 2.187683 1.096652 1.772538 4.346102 11 C 2.532217 1.535333 2.531994 3.493838 2.779669 12 H 3.494100 2.188090 2.777250 3.784402 3.786791 13 H 2.805023 2.182287 2.806918 3.819199 3.148819 14 H 2.779600 2.188120 3.493863 4.346117 2.576267 6 7 8 9 10 6 H 0.000000 7 H 1.771373 0.000000 8 H 2.498012 3.069170 0.000000 9 H 3.148151 2.634726 3.069064 0.000000 10 H 3.784319 3.819408 2.496524 1.771431 0.000000 11 C 3.494041 2.805231 2.144898 2.805549 2.778156 12 H 4.346314 3.817628 2.498109 3.146530 2.572264 13 H 3.817533 2.631236 3.069098 2.633928 3.150450 14 H 3.786534 3.149214 2.496538 3.818878 3.784247 11 12 13 14 11 C 0.000000 12 H 1.096684 0.000000 13 H 1.098129 1.771361 0.000000 14 H 1.096667 1.772468 1.771320 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 -1.457006 -0.120875 0.095860 2 6 0 -0.000049 0.000046 -0.373106 3 6 0 0.623843 1.322101 0.095921 4 1 0 0.050627 2.184721 -0.264541 5 1 0 -1.918455 -1.047378 -0.266608 6 1 0 -2.063637 0.719078 -0.263582 7 1 0 -1.515046 -0.127599 1.192422 8 1 0 0.000067 0.000099 -1.473649 9 1 0 0.649493 1.374584 1.192470 10 1 0 1.653638 1.428254 -0.265879 11 6 0 0.833183 -1.201224 0.095851 12 1 0 1.867317 -1.135118 -0.263191 13 1 0 0.864530 -1.250552 1.192423 14 1 0 0.411643 -2.146375 -0.267017 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7385027 7.7368450 4.4799713 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0754675768 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 6095060. SCF Done: E(RB+HF-LYP) = -158.458811496 A.U. after 8 cycles Convg = 0.4321D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002482 0.000019156 -0.000032310 2 6 -0.000073702 -0.000040234 0.000037216 3 6 0.000012299 -0.000036140 0.000026458 4 1 -0.000009323 0.000015156 -0.000023725 5 1 0.000079967 -0.000000614 0.000023172 6 1 0.000026818 0.000006262 -0.000002002 7 1 -0.000035158 0.000007009 -0.000008076 8 1 0.000001698 0.000005397 -0.000007548 9 1 0.000012898 -0.000000142 0.000001347 10 1 0.000014585 0.000057733 -0.000008635 11 6 -0.000029561 -0.000016774 0.000020251 12 1 0.000001146 -0.000002276 -0.000012685 13 1 0.000026018 -0.000003423 -0.000009491 14 1 -0.000025202 -0.000011109 -0.000003972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079967 RMS 0.000026321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111326 RMS 0.000027608 Search for a local minimum. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 6 8 10 9 Eigenvalues --- 0.00229 0.00320 0.00762 0.03577 0.04748 Eigenvalues --- 0.05114 0.05359 0.05441 0.05467 0.05594 Eigenvalues --- 0.05738 0.05888 0.12680 0.13885 0.15995 Eigenvalues --- 0.15999 0.16000 0.16160 0.16200 0.17704 Eigenvalues --- 0.20679 0.23273 0.28430 0.28998 0.30596 Eigenvalues --- 0.32502 0.33500 0.33730 0.33883 0.33929 Eigenvalues --- 0.34003 0.34022 0.34137 0.34283 0.36055 Eigenvalues --- 0.513801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.16267702D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00125896 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90138 -0.00007 0.00000 -0.00008 -0.00008 2.90130 R2 2.07244 -0.00003 0.00000 -0.00003 -0.00003 2.07241 R3 2.07244 -0.00001 0.00000 0.00000 0.00000 2.07243 R4 2.07514 0.00001 0.00000 0.00002 0.00002 2.07516 R5 2.90124 0.00004 0.00000 0.00009 0.00009 2.90133 R6 2.07972 0.00000 0.00000 0.00001 0.00001 2.07973 R7 2.90136 0.00000 0.00000 -0.00002 -0.00002 2.90134 R8 2.07235 0.00003 0.00000 0.00006 0.00006 2.07242 R9 2.07512 0.00000 0.00000 0.00003 0.00003 2.07515 R10 2.07237 0.00001 0.00000 0.00001 0.00001 2.07238 R11 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R12 2.07516 -0.00002 0.00000 -0.00007 -0.00007 2.07509 R13 2.07240 0.00002 0.00000 -0.00002 -0.00002 2.07238 A1 1.94429 -0.00011 0.00000 -0.00054 -0.00054 1.94374 A2 1.94387 -0.00002 0.00000 0.00022 0.00022 1.94409 A3 1.93441 0.00007 0.00000 0.00022 0.00022 1.93462 A4 1.88176 0.00006 0.00000 0.00009 0.00009 1.88185 A5 1.87825 0.00002 0.00000 0.00013 0.00013 1.87838 A6 1.87836 -0.00001 0.00000 -0.00011 -0.00011 1.87826 A7 1.93921 -0.00001 0.00000 -0.00011 -0.00011 1.93910 A8 1.88131 -0.00001 0.00000 -0.00020 -0.00020 1.88111 A9 1.93915 -0.00001 0.00000 0.00025 0.00025 1.93940 A10 1.88117 0.00000 0.00000 -0.00007 -0.00007 1.88110 A11 1.93896 0.00004 0.00000 0.00021 0.00021 1.93917 A12 1.88118 -0.00001 0.00000 -0.00011 -0.00011 1.88107 A13 1.94393 -0.00002 0.00000 -0.00011 -0.00011 1.94381 A14 1.93448 0.00000 0.00000 0.00001 0.00001 1.93449 A15 1.94353 0.00008 0.00000 0.00052 0.00052 1.94405 A16 1.87847 0.00000 0.00000 -0.00016 -0.00016 1.87831 A17 1.88205 -0.00003 0.00000 -0.00016 -0.00016 1.88190 A18 1.87851 -0.00003 0.00000 -0.00013 -0.00013 1.87838 A19 1.94399 -0.00002 0.00000 -0.00028 -0.00028 1.94371 A20 1.93440 0.00002 0.00000 0.00004 0.00004 1.93444 A21 1.94405 -0.00002 0.00000 -0.00005 -0.00005 1.94399 A22 1.87834 0.00000 0.00000 0.00012 0.00012 1.87846 A23 1.88187 0.00001 0.00000 0.00001 0.00001 1.88188 A24 1.87829 0.00000 0.00000 0.00018 0.00018 1.87848 D1 3.10645 -0.00001 0.00000 0.00199 0.00199 3.10844 D2 1.04896 0.00000 0.00000 0.00226 0.00226 1.05122 D3 -1.00850 0.00002 0.00000 0.00237 0.00237 -1.00614 D4 1.00478 0.00000 0.00000 0.00209 0.00209 1.00687 D5 -1.05271 0.00001 0.00000 0.00236 0.00236 -1.05035 D6 -3.11018 0.00003 0.00000 0.00247 0.00247 -3.10771 D7 -1.08591 -0.00002 0.00000 0.00194 0.00194 -1.08397 D8 3.13978 0.00000 0.00000 0.00221 0.00221 -3.14120 D9 1.08232 0.00002 0.00000 0.00231 0.00231 1.08463 D10 -1.00604 0.00002 0.00000 -0.00109 -0.00109 -1.00713 D11 1.08487 0.00001 0.00000 -0.00136 -0.00136 1.08351 D12 -3.10761 0.00002 0.00000 -0.00117 -0.00117 -3.10878 D13 1.05154 0.00000 0.00000 -0.00144 -0.00144 1.05010 D14 -3.14074 -0.00001 0.00000 -0.00171 -0.00171 3.14074 D15 -1.05003 0.00000 0.00000 -0.00152 -0.00152 -1.05155 D16 3.10881 0.00001 0.00000 -0.00149 -0.00149 3.10732 D17 -1.08346 0.00000 0.00000 -0.00176 -0.00176 -1.08523 D18 1.00724 0.00001 0.00000 -0.00158 -0.00158 1.00566 D19 3.11058 -0.00002 0.00000 -0.00176 -0.00176 3.10882 D20 -1.08187 -0.00002 0.00000 -0.00177 -0.00177 -1.08364 D21 1.00885 -0.00001 0.00000 -0.00154 -0.00154 1.00730 D22 -1.00423 -0.00001 0.00000 -0.00157 -0.00157 -1.00580 D23 1.08650 -0.00001 0.00000 -0.00157 -0.00157 1.08493 D24 -3.10597 -0.00001 0.00000 -0.00135 -0.00135 -3.10732 D25 1.05304 0.00000 0.00000 -0.00160 -0.00160 1.05144 D26 -3.13942 0.00000 0.00000 -0.00160 -0.00160 -3.14102 D27 -1.04870 0.00000 0.00000 -0.00138 -0.00138 -1.05008 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003500 0.001800 NO RMS Displacement 0.001259 0.001200 NO Predicted change in Energy=-2.081306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418447 -0.174901 -0.322553 2 6 0 0.116799 -0.168981 -0.311255 3 6 0 0.664130 1.265418 -0.322416 4 1 0 0.303212 1.824127 -1.194357 5 1 0 -1.813913 -1.197457 -0.348486 6 1 0 -1.814051 0.360188 -1.194271 7 1 0 -1.817730 0.313278 0.576412 8 1 0 0.461558 -0.667375 -1.229920 9 1 0 0.347728 1.811262 0.576369 10 1 0 1.760449 1.274921 -0.347907 11 6 0 0.664268 -0.960331 0.885100 12 1 0 1.760617 -0.986688 0.878721 13 1 0 0.348105 -0.504303 1.832669 14 1 0 0.303555 -1.995942 0.878267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535299 0.000000 3 C 2.532123 1.535316 0.000000 4 H 2.778536 2.187944 1.096676 0.000000 5 H 1.096671 2.187875 3.493870 3.785193 0.000000 6 H 1.096684 2.188132 2.778661 2.574086 1.772459 7 H 1.098127 2.182414 2.806081 3.149076 1.771375 8 H 2.144823 1.100546 2.144828 2.496782 2.497134 9 H 2.805758 2.182331 1.098122 1.771332 3.818434 10 H 3.493996 2.188100 1.096656 1.772468 4.346115 11 C 2.532396 1.535325 2.532203 3.493953 2.778371 12 H 3.494067 2.187882 2.777948 3.784490 3.785198 13 H 2.806100 2.182282 2.806453 3.819226 3.148368 14 H 2.779110 2.188065 3.494013 4.346113 2.574135 6 7 8 9 10 6 H 0.000000 7 H 1.771308 0.000000 8 H 2.497109 3.069148 0.000000 9 H 3.148662 2.633091 3.069085 0.000000 10 H 3.785514 3.818702 2.497515 1.771364 0.000000 11 C 3.494227 2.806721 2.144814 2.806642 2.778177 12 H 4.346220 3.819145 2.497175 3.149000 2.572837 13 H 3.818983 2.633907 3.069026 2.634413 3.148851 14 H 3.785633 3.150153 2.496900 3.819411 3.784784 11 12 13 14 11 C 0.000000 12 H 1.096684 0.000000 13 H 1.098093 1.771412 0.000000 14 H 1.096655 1.772462 1.771399 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 -1.184965 -0.856331 0.095854 2 6 0 0.000035 -0.000087 -0.372938 3 6 0 -0.149233 1.454276 0.095831 4 1 0 -1.085191 1.896737 -0.265981 5 1 0 -1.099650 -1.888428 -0.264957 6 1 0 -2.138206 -0.452109 -0.265603 7 1 0 -1.232854 -0.890372 1.192408 8 1 0 0.000083 -0.000113 -1.473483 9 1 0 -0.156132 1.512508 1.192386 10 1 0 0.678035 2.077496 -0.264557 11 6 0 1.334211 -0.597905 0.095903 12 1 0 2.185229 -0.007657 -0.264779 13 1 0 1.387382 -0.622368 1.192434 14 1 0 1.461013 -1.625413 -0.265761 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7381927 7.7366148 4.4796414 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0738410193 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 6095060. SCF Done: E(RB+HF-LYP) = -158.458809999 A.U. after 10 cycles Convg = 0.1721D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024137 -0.000017431 0.000018694 2 6 0.000040911 0.000055717 -0.000018149 3 6 -0.000023209 0.000004162 -0.000009243 4 1 -0.000020761 -0.000029461 0.000013387 5 1 -0.000013087 0.000003185 0.000003431 6 1 0.000025376 0.000014101 -0.000012566 7 1 0.000011730 -0.000005548 -0.000009404 8 1 -0.000003619 -0.000007613 -0.000004974 9 1 0.000014219 0.000029500 -0.000004144 10 1 0.000006820 -0.000039350 0.000008025 11 6 -0.000021895 0.000029870 -0.000022586 12 1 0.000005554 -0.000011703 0.000011976 13 1 -0.000000775 0.000000567 0.000008324 14 1 0.000002871 -0.000025996 0.000017227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055717 RMS 0.000019519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055596 RMS 0.000016138 Search for a local minimum. Step number 12 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 6 8 10 12 9 Trust test=-7.22D+00 RLast= 9.36D-03 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.95840. Iteration 1 RMS(Cart)= 0.00120544 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90130 0.00000 0.00008 0.00000 0.00008 2.90137 R2 2.07241 0.00000 0.00003 0.00000 0.00003 2.07244 R3 2.07243 0.00001 0.00000 0.00000 0.00000 2.07244 R4 2.07516 -0.00002 -0.00002 0.00000 -0.00002 2.07514 R5 2.90133 -0.00004 -0.00008 0.00000 -0.00008 2.90124 R6 2.07973 0.00001 -0.00001 0.00000 -0.00001 2.07972 R7 2.90134 0.00001 0.00002 0.00000 0.00002 2.90136 R8 2.07242 -0.00002 -0.00006 0.00000 -0.00006 2.07236 R9 2.07515 0.00001 -0.00003 0.00000 -0.00003 2.07512 R10 2.07238 0.00000 -0.00001 0.00000 -0.00001 2.07237 R11 2.07243 0.00001 0.00000 0.00000 0.00000 2.07243 R12 2.07509 0.00000 0.00007 0.00000 0.00007 2.07516 R13 2.07238 0.00002 0.00002 0.00000 0.00002 2.07240 A1 1.94374 0.00002 0.00052 0.00000 0.00052 1.94426 A2 1.94409 -0.00004 -0.00021 0.00000 -0.00021 1.94388 A3 1.93462 -0.00001 -0.00021 0.00000 -0.00021 1.93442 A4 1.88185 0.00001 -0.00009 0.00000 -0.00009 1.88176 A5 1.87838 -0.00001 -0.00012 0.00000 -0.00012 1.87825 A6 1.87826 0.00002 0.00010 0.00000 0.00010 1.87836 A7 1.93910 -0.00001 0.00010 0.00000 0.00010 1.93920 A8 1.88111 0.00000 0.00019 0.00000 0.00019 1.88131 A9 1.93940 0.00000 -0.00024 0.00000 -0.00024 1.93916 A10 1.88110 0.00000 0.00007 0.00000 0.00007 1.88117 A11 1.93917 0.00001 -0.00020 0.00000 -0.00020 1.93897 A12 1.88107 0.00000 0.00010 0.00000 0.00010 1.88118 A13 1.94381 -0.00004 0.00011 0.00000 0.00011 1.94392 A14 1.93449 0.00006 -0.00001 0.00000 -0.00001 1.93448 A15 1.94405 -0.00005 -0.00050 0.00000 -0.00050 1.94355 A16 1.87831 -0.00001 0.00016 0.00000 0.00016 1.87847 A17 1.88190 0.00004 0.00015 0.00000 0.00015 1.88204 A18 1.87838 0.00000 0.00013 0.00000 0.00013 1.87851 A19 1.94371 0.00001 0.00027 0.00000 0.00027 1.94398 A20 1.93444 0.00000 -0.00004 0.00000 -0.00004 1.93441 A21 1.94399 0.00002 0.00005 0.00000 0.00005 1.94405 A22 1.87846 -0.00001 -0.00012 0.00000 -0.00012 1.87834 A23 1.88188 -0.00002 -0.00001 0.00000 -0.00001 1.88187 A24 1.87848 -0.00001 -0.00018 0.00000 -0.00018 1.87830 D1 3.10844 -0.00001 -0.00191 0.00000 -0.00191 3.10654 D2 1.05122 0.00000 -0.00217 0.00000 -0.00217 1.04906 D3 -1.00614 0.00000 -0.00227 0.00000 -0.00227 -1.00840 D4 1.00687 -0.00001 -0.00200 0.00000 -0.00200 1.00487 D5 -1.05035 0.00000 -0.00226 0.00000 -0.00226 -1.05261 D6 -3.10771 0.00000 -0.00236 0.00000 -0.00236 -3.11007 D7 -1.08397 0.00000 -0.00186 0.00000 -0.00186 -1.08583 D8 -3.14120 0.00000 -0.00211 0.00000 -0.00211 3.13988 D9 1.08463 0.00000 -0.00221 0.00000 -0.00221 1.08242 D10 -1.00713 0.00000 0.00104 0.00000 0.00104 -1.00609 D11 1.08351 0.00000 0.00130 0.00000 0.00130 1.08482 D12 -3.10878 0.00001 0.00112 0.00000 0.00112 -3.10766 D13 1.05010 0.00000 0.00138 0.00000 0.00138 1.05148 D14 3.14074 0.00000 0.00164 0.00000 0.00164 -3.14081 D15 -1.05155 0.00000 0.00145 0.00000 0.00145 -1.05010 D16 3.10732 0.00000 0.00143 0.00000 0.00143 3.10874 D17 -1.08523 0.00000 0.00169 0.00000 0.00169 -1.08354 D18 1.00566 0.00001 0.00151 0.00000 0.00151 1.00717 D19 3.10882 0.00000 0.00169 0.00000 0.00169 3.11051 D20 -1.08364 0.00000 0.00169 0.00000 0.00169 -1.08194 D21 1.00730 0.00000 0.00148 0.00000 0.00148 1.00878 D22 -1.00580 0.00000 0.00150 0.00000 0.00150 -1.00430 D23 1.08493 0.00000 0.00151 0.00000 0.00151 1.08644 D24 -3.10732 0.00000 0.00129 0.00000 0.00129 -3.10603 D25 1.05144 0.00000 0.00153 0.00000 0.00153 1.05297 D26 -3.14102 0.00000 0.00154 0.00000 0.00154 -3.13948 D27 -1.05008 0.00000 0.00132 0.00000 0.00132 -1.04876 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003350 0.001800 NO RMS Displacement 0.001205 0.001200 NO Predicted change in Energy=-1.627128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418456 -0.175025 -0.322545 2 6 0 0.116833 -0.169069 -0.311439 3 6 0 0.664264 1.265242 -0.322832 4 1 0 0.302508 1.824287 -1.194169 5 1 0 -1.814426 -1.197357 -0.350258 6 1 0 -1.813978 0.361742 -1.193270 7 1 0 -1.817423 0.311608 0.577387 8 1 0 0.461686 -0.667765 -1.229901 9 1 0 0.349116 1.810780 0.576560 10 1 0 1.760554 1.274106 -0.349607 11 6 0 0.664118 -0.959923 0.885338 12 1 0 1.760500 -0.985125 0.880245 13 1 0 0.346474 -0.504357 1.832674 14 1 0 0.304508 -1.995929 0.878192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535340 0.000000 3 C 2.532211 1.535273 0.000000 4 H 2.778254 2.187957 1.096643 0.000000 5 H 1.096688 2.188297 3.494146 3.784697 0.000000 6 H 1.096686 2.188017 2.777708 2.572655 1.772417 7 H 1.098118 2.182294 2.806881 3.149717 1.771303 8 H 2.144999 1.100543 2.144838 2.497386 2.496983 9 H 2.806442 2.182270 1.098105 1.771393 3.819528 10 H 3.493825 2.187700 1.096652 1.772535 4.346103 11 C 2.532224 1.535333 2.532002 3.493843 2.779614 12 H 3.494099 2.188082 2.777279 3.784406 3.786724 13 H 2.805068 2.182287 2.806898 3.819201 3.148799 14 H 2.779580 2.188118 3.493869 4.346117 2.576177 6 7 8 9 10 6 H 0.000000 7 H 1.771370 0.000000 8 H 2.497974 3.069169 0.000000 9 H 3.148172 2.634655 3.069065 0.000000 10 H 3.784370 3.819376 2.496566 1.771429 0.000000 11 C 3.494048 2.805293 2.144895 2.805595 2.778155 12 H 4.346310 3.817692 2.498070 3.146635 2.572287 13 H 3.817594 2.631348 3.069095 2.633949 3.150381 14 H 3.786496 3.149254 2.496554 3.818901 3.784268 11 12 13 14 11 C 0.000000 12 H 1.096684 0.000000 13 H 1.098127 1.771363 0.000000 14 H 1.096667 1.772468 1.771323 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 -1.454805 -0.144979 0.095859 2 6 0 -0.000049 0.000040 -0.373099 3 6 0 0.601863 1.332251 0.095917 4 1 0 0.014468 2.185257 -0.264602 5 1 0 -1.900802 -1.079045 -0.266537 6 1 0 -2.075284 0.684760 -0.263668 7 1 0 -1.512750 -0.152563 1.192422 8 1 0 0.000063 0.000090 -1.473642 9 1 0 0.626577 1.385191 1.192467 10 1 0 1.629782 1.455435 -0.265822 11 6 0 0.852962 -1.187270 0.095853 12 1 0 1.885838 -1.104074 -0.263258 13 1 0 0.885185 -1.236032 1.192424 14 1 0 0.447092 -2.139273 -0.266965 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7384707 7.7368550 4.4799579 Standard basis: 6-31G(d) (6D, 7F) There are 80 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0754011755 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 6095060. SCF Done: E(RB+HF-LYP) = -158.458810088 A.U. after 10 cycles Convg = 0.1696D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002812 0.000001712 -0.000021614 2 6 -0.000060730 -0.000027664 0.000027343 3 6 0.000000106 -0.000036249 0.000025867 4 1 0.000002149 0.000022368 -0.000024591 5 1 0.000073382 0.000000065 0.000023415 6 1 0.000033675 0.000008358 0.000000079 7 1 -0.000033102 0.000004058 -0.000006476 8 1 0.000001253 0.000003718 -0.000006530 9 1 0.000003985 0.000000614 0.000000031 10 1 0.000022565 0.000058288 -0.000009254 11 6 -0.000016640 -0.000011164 0.000019632 12 1 -0.000008848 -0.000004851 -0.000010316 13 1 0.000013146 -0.000007039 -0.000009294 14 1 -0.000028129 -0.000012214 -0.000008291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073382 RMS 0.000023625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098102 RMS 0.000027298 Search for a local minimum. Step number 13 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 5 6 8 10 12 9 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99798. Iteration 1 RMS(Cart)= 0.00005222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90137 -0.00007 0.00000 0.00000 0.00000 2.90138 R2 2.07244 -0.00003 0.00000 0.00000 0.00000 2.07244 R3 2.07244 -0.00001 0.00000 0.00000 0.00000 2.07244 R4 2.07514 0.00001 0.00000 0.00000 0.00000 2.07514 R5 2.90124 0.00005 0.00000 0.00000 0.00000 2.90124 R6 2.07972 0.00000 0.00000 0.00000 0.00000 2.07972 R7 2.90136 0.00000 0.00000 0.00000 0.00000 2.90136 R8 2.07236 0.00003 0.00000 0.00000 0.00000 2.07235 R9 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 R10 2.07237 0.00002 0.00000 0.00000 0.00000 2.07237 R11 2.07243 -0.00001 0.00000 0.00000 0.00000 2.07243 R12 2.07516 -0.00002 0.00000 0.00000 0.00000 2.07516 R13 2.07240 0.00002 0.00000 0.00000 0.00000 2.07240 A1 1.94426 -0.00010 0.00002 0.00000 0.00002 1.94429 A2 1.94388 -0.00003 -0.00001 0.00000 -0.00001 1.94387 A3 1.93442 0.00006 -0.00001 0.00000 -0.00001 1.93441 A4 1.88176 0.00006 0.00000 0.00000 0.00000 1.88176 A5 1.87825 0.00001 -0.00001 0.00000 -0.00001 1.87825 A6 1.87836 -0.00001 0.00000 0.00000 0.00000 1.87836 A7 1.93920 -0.00001 0.00000 0.00000 0.00000 1.93921 A8 1.88131 0.00000 0.00001 0.00000 0.00001 1.88131 A9 1.93916 -0.00003 -0.00001 0.00000 -0.00001 1.93915 A10 1.88117 -0.00001 0.00000 0.00000 0.00000 1.88117 A11 1.93897 0.00005 -0.00001 0.00000 -0.00001 1.93896 A12 1.88118 -0.00001 0.00000 0.00000 0.00000 1.88118 A13 1.94392 -0.00001 0.00000 0.00000 0.00000 1.94393 A14 1.93448 -0.00001 0.00000 0.00000 0.00000 1.93448 A15 1.94355 0.00008 -0.00002 0.00000 -0.00002 1.94353 A16 1.87847 0.00000 0.00001 0.00000 0.00001 1.87847 A17 1.88204 -0.00004 0.00001 0.00000 0.00001 1.88205 A18 1.87851 -0.00003 0.00001 0.00000 0.00001 1.87851 A19 1.94398 -0.00001 0.00001 0.00000 0.00001 1.94399 A20 1.93441 0.00002 0.00000 0.00000 0.00000 1.93440 A21 1.94405 -0.00003 0.00000 0.00000 0.00000 1.94405 A22 1.87834 0.00000 -0.00001 0.00000 -0.00001 1.87834 A23 1.88187 0.00002 0.00000 0.00000 0.00000 1.88187 A24 1.87830 0.00000 -0.00001 0.00000 -0.00001 1.87829 D1 3.10654 -0.00001 -0.00008 0.00000 -0.00008 3.10645 D2 1.04906 0.00000 -0.00009 0.00000 -0.00009 1.04896 D3 -1.00840 0.00003 -0.00010 0.00000 -0.00010 -1.00850 D4 1.00487 -0.00001 -0.00009 0.00000 -0.00009 1.00478 D5 -1.05261 0.00001 -0.00010 0.00000 -0.00010 -1.05271 D6 -3.11007 0.00003 -0.00010 0.00000 -0.00010 -3.11018 D7 -1.08583 -0.00002 -0.00008 0.00000 -0.00008 -1.08591 D8 3.13988 -0.00001 -0.00009 0.00000 -0.00009 3.13979 D9 1.08242 0.00002 -0.00010 0.00000 -0.00010 1.08232 D10 -1.00609 0.00001 0.00005 0.00000 0.00005 -1.00604 D11 1.08482 -0.00001 0.00006 0.00000 0.00006 1.08487 D12 -3.10766 0.00001 0.00005 0.00000 0.00005 -3.10761 D13 1.05148 0.00000 0.00006 0.00000 0.00006 1.05153 D14 -3.14081 -0.00001 0.00007 0.00000 0.00007 -3.14074 D15 -1.05010 0.00000 0.00006 0.00000 0.00006 -1.05003 D16 3.10874 0.00001 0.00006 0.00000 0.00006 3.10881 D17 -1.08354 0.00000 0.00007 0.00000 0.00007 -1.08347 D18 1.00717 0.00001 0.00007 0.00000 0.00007 1.00724 D19 3.11051 -0.00002 0.00007 0.00000 0.00007 3.11058 D20 -1.08194 -0.00002 0.00007 0.00000 0.00007 -1.08187 D21 1.00878 -0.00002 0.00006 0.00000 0.00006 1.00884 D22 -1.00430 -0.00001 0.00007 0.00000 0.00007 -1.00423 D23 1.08644 -0.00001 0.00007 0.00000 0.00007 1.08650 D24 -3.10603 -0.00001 0.00006 0.00000 0.00006 -3.10597 D25 1.05297 0.00000 0.00007 0.00000 0.00007 1.05304 D26 -3.13948 0.00000 0.00007 0.00000 0.00007 -3.13942 D27 -1.04876 0.00000 0.00006 0.00000 0.00006 -1.04870 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.431063D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5353 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0981 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1005 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5353 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0966 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0981 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0967 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0967 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0981 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.3981 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 111.3759 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.8339 -DE/DX = 0.0001 ! ! A4 A(5,1,6) 107.8171 -DE/DX = 0.0001 ! ! A5 A(5,1,7) 107.616 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.6221 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1081 -DE/DX = 0.0 ! ! A8 A(1,2,8) 107.7909 -DE/DX = 0.0 ! ! A9 A(1,2,11) 111.1056 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.7831 -DE/DX = 0.0 ! ! A11 A(3,2,11) 111.0947 -DE/DX = 0.0001 ! ! A12 A(8,2,11) 107.7834 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3785 -DE/DX = 0.0 ! ! A14 A(2,3,9) 110.8375 -DE/DX = 0.0 ! ! A15 A(2,3,10) 111.3574 -DE/DX = 0.0001 ! ! A16 A(4,3,9) 107.6282 -DE/DX = 0.0 ! ! A17 A(4,3,10) 107.8332 -DE/DX = 0.0 ! ! A18 A(9,3,10) 107.6306 -DE/DX = 0.0 ! ! A19 A(2,11,12) 111.3817 -DE/DX = 0.0 ! ! A20 A(2,11,13) 110.8333 -DE/DX = 0.0 ! ! A21 A(2,11,14) 111.3856 -DE/DX = 0.0 ! ! A22 A(12,11,13) 107.621 -DE/DX = 0.0 ! ! A23 A(12,11,14) 107.8233 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.6187 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.9914 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 60.1066 -DE/DX = 0.0 ! ! D3 D(5,1,2,11) -57.7772 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) 57.5746 -DE/DX = 0.0 ! ! D5 D(6,1,2,8) -60.3103 -DE/DX = 0.0 ! ! D6 D(6,1,2,11) -178.1941 -DE/DX = 0.0 ! ! D7 D(7,1,2,3) -62.2135 -DE/DX = 0.0 ! ! D8 D(7,1,2,8) 179.9017 -DE/DX = 0.0 ! ! D9 D(7,1,2,11) 62.0179 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -57.6444 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) 62.1554 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -178.0557 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 60.2451 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -179.9551 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) -60.1661 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 178.1179 -DE/DX = 0.0 ! ! D17 D(11,2,3,9) -62.0822 -DE/DX = 0.0 ! ! D18 D(11,2,3,10) 57.7067 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 178.219 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) -61.9908 -DE/DX = 0.0 ! ! D21 D(1,2,11,14) 57.7989 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) -57.542 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) 62.2481 -DE/DX = 0.0 ! ! D24 D(3,2,11,14) -177.9621 -DE/DX = 0.0 ! ! D25 D(8,2,11,12) 60.3307 -DE/DX = 0.0 ! ! D26 D(8,2,11,13) -179.8792 -DE/DX = 0.0 ! ! D27 D(8,2,11,14) -60.0895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418456 -0.175025 -0.322545 2 6 0 0.116833 -0.169069 -0.311439 3 6 0 0.664264 1.265242 -0.322832 4 1 0 0.302508 1.824287 -1.194169 5 1 0 -1.814426 -1.197357 -0.350258 6 1 0 -1.813978 0.361742 -1.193270 7 1 0 -1.817423 0.311608 0.577387 8 1 0 0.461686 -0.667765 -1.229901 9 1 0 0.349116 1.810780 0.576560 10 1 0 1.760554 1.274106 -0.349607 11 6 0 0.664118 -0.959923 0.885338 12 1 0 1.760500 -0.985125 0.880245 13 1 0 0.346474 -0.504357 1.832674 14 1 0 0.304508 -1.995929 0.878192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535340 0.000000 3 C 2.532211 1.535273 0.000000 4 H 2.778254 2.187957 1.096643 0.000000 5 H 1.096688 2.188297 3.494146 3.784697 0.000000 6 H 1.096686 2.188017 2.777708 2.572655 1.772417 7 H 1.098118 2.182294 2.806881 3.149717 1.771303 8 H 2.144999 1.100543 2.144838 2.497386 2.496983 9 H 2.806442 2.182270 1.098105 1.771393 3.819528 10 H 3.493825 2.187700 1.096652 1.772535 4.346103 11 C 2.532224 1.535333 2.532002 3.493843 2.779614 12 H 3.494099 2.188082 2.777279 3.784406 3.786724 13 H 2.805068 2.182287 2.806898 3.819201 3.148799 14 H 2.779580 2.188118 3.493869 4.346117 2.576177 6 7 8 9 10 6 H 0.000000 7 H 1.771370 0.000000 8 H 2.497974 3.069169 0.000000 9 H 3.148172 2.634655 3.069065 0.000000 10 H 3.784370 3.819376 2.496566 1.771429 0.000000 11 C 3.494048 2.805293 2.144895 2.805595 2.778155 12 H 4.346310 3.817692 2.498070 3.146635 2.572287 13 H 3.817594 2.631348 3.069095 2.633949 3.150381 14 H 3.786496 3.149254 2.496554 3.818901 3.784268 11 12 13 14 11 C 0.000000 12 H 1.096684 0.000000 13 H 1.098127 1.771363 0.000000 14 H 1.096667 1.772468 1.771323 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 -1.454805 -0.144979 0.095859 2 6 0 -0.000049 0.000040 -0.373099 3 6 0 0.601863 1.332251 0.095917 4 1 0 0.014468 2.185257 -0.264602 5 1 0 -1.900802 -1.079045 -0.266537 6 1 0 -2.075284 0.684760 -0.263668 7 1 0 -1.512750 -0.152563 1.192422 8 1 0 0.000063 0.000090 -1.473642 9 1 0 0.626577 1.385191 1.192467 10 1 0 1.629782 1.455435 -0.265822 11 6 0 0.852962 -1.187270 0.095853 12 1 0 1.885838 -1.104074 -0.263258 13 1 0 0.885185 -1.236032 1.192424 14 1 0 0.447092 -2.139273 -0.266965 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7384707 7.7368550 4.4799579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18495 -10.16854 -10.16854 -10.16852 -0.79481 Alpha occ. eigenvalues -- -0.67633 -0.67632 -0.55477 -0.45679 -0.42491 Alpha occ. eigenvalues -- -0.42483 -0.37866 -0.37860 -0.35892 -0.32240 Alpha occ. eigenvalues -- -0.32238 -0.31768 Alpha virt. eigenvalues -- 0.08602 0.13718 0.15435 0.15440 0.15854 Alpha virt. eigenvalues -- 0.15856 0.17604 0.19675 0.19680 0.22652 Alpha virt. eigenvalues -- 0.22761 0.25992 0.26002 0.51326 0.51337 Alpha virt. eigenvalues -- 0.52244 0.53921 0.53927 0.64100 0.71806 Alpha virt. eigenvalues -- 0.72217 0.72221 0.73931 0.73949 0.86939 Alpha virt. eigenvalues -- 0.87765 0.89684 0.89692 0.89923 0.91746 Alpha virt. eigenvalues -- 0.94039 0.94047 0.96701 0.98776 0.98783 Alpha virt. eigenvalues -- 1.01576 1.42721 1.42775 1.44723 1.44772 Alpha virt. eigenvalues -- 1.64939 1.73169 1.79338 1.79343 1.95101 Alpha virt. eigenvalues -- 1.95133 2.00957 2.08379 2.08406 2.13596 Alpha virt. eigenvalues -- 2.24084 2.24656 2.24661 2.27063 2.48391 Alpha virt. eigenvalues -- 2.50884 2.50891 2.70220 2.70229 4.14858 Alpha virt. eigenvalues -- 4.29041 4.29042 4.55717 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18495 -10.16854 -10.16854 -10.16852 -0.79481 1 1 C 1S 0.00626 0.70395 0.60948 0.34477 -0.09190 2 2S 0.00004 0.03565 0.03066 0.01702 0.17284 3 2PX 0.00001 0.00008 -0.00002 -0.00010 0.05334 4 2PY 0.00000 -0.00007 0.00012 -0.00007 0.00533 5 2PZ 0.00004 0.00006 0.00003 -0.00003 -0.01245 6 3S 0.00534 -0.01266 -0.01023 -0.00464 0.13593 7 3PX 0.00229 -0.00096 -0.00042 0.00020 0.00783 8 3PY 0.00023 0.00028 -0.00063 0.00030 0.00078 9 3PZ -0.00064 -0.00016 0.00007 0.00038 -0.00226 10 4XX -0.00040 -0.00649 -0.00564 -0.00324 0.00535 11 4YY -0.00018 -0.00638 -0.00558 -0.00324 -0.00154 12 4ZZ -0.00017 -0.00637 -0.00560 -0.00329 -0.00128 13 4XY -0.00003 0.00001 -0.00004 0.00001 0.00080 14 4XZ 0.00015 0.00004 0.00004 0.00002 -0.00220 15 4YZ 0.00002 0.00002 -0.00003 0.00002 -0.00022 16 2 C 1S 0.99314 -0.00002 -0.00479 -0.01013 -0.14485 17 2S 0.05021 0.00000 -0.00030 -0.00064 0.27530 18 2PX 0.00000 0.00010 0.00004 -0.00002 0.00003 19 2PY 0.00000 -0.00005 0.00009 -0.00004 0.00002 20 2PZ 0.00011 0.00000 -0.00003 -0.00005 0.02405 21 3S -0.02267 0.00001 0.00238 0.00505 0.21173 22 3PX 0.00000 -0.00224 -0.00091 0.00043 0.00001 23 3PY 0.00000 0.00101 -0.00203 0.00096 0.00000 24 3PZ -0.00137 0.00000 0.00014 0.00029 0.00259 25 4XX -0.00869 -0.00009 -0.00021 -0.00026 -0.00087 26 4YY -0.00869 0.00009 -0.00007 -0.00033 -0.00087 27 4ZZ -0.00853 0.00000 -0.00003 -0.00007 -0.00260 28 4XY 0.00000 -0.00009 0.00009 -0.00004 0.00000 29 4XZ 0.00000 0.00010 0.00004 -0.00002 0.00000 30 4YZ 0.00000 -0.00004 0.00009 -0.00004 0.00000 31 3 C 1S 0.00626 -0.00094 -0.48824 0.86457 -0.09194 32 2S 0.00004 -0.00005 -0.02494 0.04334 0.17291 33 2PX 0.00000 0.00014 0.00005 0.00002 -0.02207 34 2PY -0.00001 -0.00006 0.00011 0.00005 -0.04887 35 2PZ 0.00004 0.00000 -0.00007 0.00002 -0.01247 36 3S 0.00534 0.00002 0.00952 -0.01399 0.13601 37 3PX -0.00095 -0.00068 -0.00040 0.00019 -0.00324 38 3PY -0.00210 0.00031 -0.00088 0.00041 -0.00718 39 3PZ -0.00064 0.00000 0.00032 0.00026 -0.00226 40 4XX -0.00021 0.00003 0.00439 -0.00796 -0.00042 41 4YY -0.00037 -0.00002 0.00446 -0.00801 0.00423 42 4ZZ -0.00017 0.00001 0.00434 -0.00800 -0.00128 43 4XY -0.00010 0.00003 0.00004 -0.00003 0.00304 44 4XZ -0.00006 -0.00004 0.00001 -0.00002 0.00091 45 4YZ -0.00014 0.00002 0.00003 -0.00004 0.00202 46 4 H 1S -0.00017 -0.00005 -0.00001 -0.00007 0.04711 47 2S -0.00013 -0.00052 -0.00124 0.00234 0.00830 48 5 H 1S -0.00017 0.00001 -0.00008 -0.00004 0.04707 49 2S -0.00013 0.00210 0.00122 0.00117 0.00828 50 6 H 1S -0.00017 -0.00004 0.00000 -0.00008 0.04709 51 2S -0.00013 0.00158 0.00203 0.00079 0.00830 52 7 H 1S -0.00020 0.00005 -0.00002 -0.00011 0.04943 53 2S -0.00001 0.00226 0.00170 0.00057 0.01004 54 8 H 1S 0.00015 0.00000 -0.00012 -0.00025 0.07616 55 2S 0.00290 0.00000 -0.00002 -0.00003 0.01139 56 9 H 1S -0.00020 0.00000 -0.00010 -0.00008 0.04944 57 2S -0.00001 0.00000 -0.00182 0.00224 0.01003 58 10 H 1S -0.00017 0.00005 -0.00001 -0.00007 0.04712 59 2S -0.00013 0.00052 -0.00124 0.00234 0.00830 60 11 C 1S 0.00626 -0.70034 0.61327 0.34538 -0.09192 61 2S 0.00004 -0.03547 0.03085 0.01705 0.17287 62 2PX 0.00000 0.00010 0.00010 0.00001 -0.03127 63 2PY 0.00000 -0.00001 0.00007 -0.00012 0.04354 64 2PZ 0.00004 -0.00006 0.00003 -0.00003 -0.01245 65 3S 0.00534 0.01260 -0.01029 -0.00465 0.13597 66 3PX -0.00134 -0.00084 -0.00019 0.00009 -0.00459 67 3PY 0.00187 0.00053 -0.00073 0.00035 0.00641 68 3PZ -0.00064 0.00016 0.00007 0.00038 -0.00225 69 4XX -0.00025 0.00640 -0.00561 -0.00326 0.00078 70 4YY -0.00033 0.00640 -0.00568 -0.00323 0.00302 71 4ZZ -0.00017 0.00634 -0.00563 -0.00329 -0.00129 72 4XY 0.00013 -0.00007 0.00003 0.00000 -0.00385 73 4XZ -0.00009 0.00001 -0.00005 0.00000 0.00129 74 4YZ 0.00012 -0.00004 0.00001 0.00002 -0.00180 75 12 H 1S -0.00017 0.00004 0.00000 -0.00008 0.04710 76 2S -0.00013 -0.00157 0.00204 0.00079 0.00830 77 13 H 1S -0.00020 -0.00005 -0.00002 -0.00011 0.04943 78 2S -0.00001 -0.00225 0.00172 0.00057 0.01004 79 14 H 1S -0.00017 -0.00001 -0.00008 -0.00004 0.04709 80 2S -0.00013 -0.00209 0.00123 0.00117 0.00829 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.67633 -0.67632 -0.55477 -0.45679 -0.42491 1 1 C 1S -0.15525 0.04814 0.05790 0.01088 -0.01341 2 2S 0.29990 -0.09300 -0.11552 -0.02105 0.02439 3 2PX -0.02532 0.01100 0.12803 0.16317 -0.13388 4 2PY -0.01153 -0.02797 0.01276 0.01615 -0.12577 5 2PZ 0.00081 -0.00024 -0.08304 0.14885 0.07657 6 3S 0.28532 -0.08849 -0.12587 -0.02945 0.05344 7 3PX -0.01388 0.00547 0.04049 0.06652 -0.06284 8 3PY -0.00475 -0.01032 0.00405 0.00658 -0.05707 9 3PZ 0.00210 -0.00066 -0.03194 0.06541 0.03035 10 4XX -0.00482 0.00185 0.01058 0.00530 -0.00487 11 4YY 0.00183 -0.00093 -0.00482 -0.01009 0.00228 12 4ZZ 0.00124 -0.00038 -0.00389 0.00376 0.00508 13 4XY -0.00137 -0.00162 0.00179 0.00177 0.00218 14 4XZ 0.00209 -0.00074 -0.00803 -0.00022 0.00328 15 4YZ 0.00048 0.00082 -0.00079 -0.00006 0.00421 16 2 C 1S -0.00001 0.00000 -0.12900 -0.03276 0.00001 17 2S 0.00003 0.00000 0.26676 0.07174 -0.00001 18 2PX -0.13534 0.05723 0.00000 -0.00006 0.20547 19 2PY -0.05724 -0.13534 -0.00002 -0.00009 -0.05813 20 2PZ 0.00000 0.00000 -0.12853 0.26176 0.00003 21 3S 0.00005 0.00002 0.26693 0.07566 -0.00002 22 3PX -0.03594 0.01519 0.00000 -0.00003 0.09103 23 3PY -0.01519 -0.03593 -0.00003 -0.00003 -0.02574 24 3PZ 0.00002 0.00002 -0.04959 0.10788 0.00001 25 4XX 0.00970 -0.00099 -0.01095 -0.00196 0.00503 26 4YY -0.00970 0.00099 -0.01095 -0.00196 -0.00504 27 4ZZ 0.00000 0.00000 0.00701 -0.00551 0.00000 28 4XY -0.00115 -0.01121 0.00000 0.00000 0.00376 29 4XZ -0.00700 0.00296 0.00000 0.00000 0.00332 30 4YZ -0.00296 -0.00700 0.00000 0.00000 -0.00094 31 3 C 1S 0.11930 0.11036 0.05792 0.01086 0.00214 32 2S -0.23045 -0.21318 -0.11557 -0.02101 -0.00389 33 2PX -0.02708 0.01256 -0.05297 -0.06745 0.26546 34 2PY -0.00996 -0.02621 -0.11724 -0.14929 -0.14542 35 2PZ -0.00060 -0.00055 -0.08305 0.14893 -0.01223 36 3S -0.21928 -0.20284 -0.12591 -0.02941 -0.00852 37 3PX -0.01152 0.00341 -0.01676 -0.02748 0.11993 38 3PY -0.00681 -0.01266 -0.03708 -0.06083 -0.06611 39 3PZ -0.00161 -0.00149 -0.03195 0.06543 -0.00484 40 4XX 0.00025 -0.00153 -0.00231 -0.00757 0.00504 41 4YY 0.00205 0.00366 0.00807 0.00280 -0.00465 42 4ZZ -0.00096 -0.00088 -0.00389 0.00376 -0.00079 43 4XY 0.00323 0.00119 0.00681 0.00680 0.00570 44 4XZ 0.00125 0.00000 0.00332 0.00011 -0.00928 45 4YZ 0.00122 0.00166 0.00735 0.00020 0.00483 46 4 H 1S -0.07812 -0.08629 -0.06509 -0.08496 -0.15482 47 2S -0.02070 -0.02566 -0.03408 -0.06307 -0.12168 48 5 H 1S 0.11380 -0.02455 -0.06504 -0.08516 0.09199 49 2S 0.03258 -0.00512 -0.03403 -0.06320 0.06072 50 6 H 1S 0.10770 -0.04418 -0.06509 -0.08494 -0.01841 51 2S 0.02974 -0.01424 -0.03408 -0.06305 -0.02756 52 7 H 1S 0.10611 -0.03287 -0.09192 0.07214 0.06258 53 2S 0.02890 -0.00893 -0.04796 0.05841 0.04233 54 8 H 1S 0.00000 0.00000 0.16563 -0.11830 -0.00002 55 2S 0.00001 0.00001 0.07774 -0.09329 -0.00002 56 9 H 1S -0.08153 -0.07540 -0.09194 0.07220 -0.00985 57 2S -0.02219 -0.02052 -0.04796 0.05844 -0.00666 58 10 H 1S -0.09210 -0.07118 -0.06505 -0.08506 0.14301 59 2S -0.02719 -0.01865 -0.03404 -0.06315 0.11632 60 11 C 1S 0.03590 -0.15852 0.05790 0.01088 0.01129 61 2S -0.06935 0.30621 -0.11553 -0.02106 -0.02053 62 2PX -0.02754 0.01025 -0.07509 -0.09576 0.08275 63 2PY -0.01228 -0.02576 0.10449 0.13308 0.21036 64 2PZ -0.00018 0.00083 -0.08305 0.14888 -0.06431 65 3S -0.06599 0.29134 -0.12589 -0.02941 -0.04495 66 3PX -0.01090 0.00647 -0.02373 -0.03903 0.03627 67 3PY -0.00378 -0.01330 0.03304 0.05429 0.09670 68 3PZ -0.00050 0.00214 -0.03194 0.06544 -0.02549 69 4XX 0.00168 -0.00003 0.00037 -0.00489 0.00438 70 4YY -0.00099 -0.00303 0.00539 0.00010 -0.00218 71 4ZZ -0.00028 0.00127 -0.00389 0.00376 -0.00430 72 4XY -0.00151 0.00377 -0.00860 -0.00859 -0.00447 73 4XZ 0.00102 -0.00110 0.00471 0.00010 -0.00352 74 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0.69660 4 2PY 0.71333 5 2PZ 0.70853 6 3S 0.63551 7 3PX 0.29057 8 3PY 0.34826 9 3PZ 0.34505 10 4XX -0.00242 11 4YY 0.00515 12 4ZZ 0.00700 13 4XY 0.01023 14 4XZ 0.00433 15 4YZ 0.00312 16 2 C 1S 1.99229 17 2S 0.68187 18 2PX 0.68429 19 2PY 0.68431 20 2PZ 0.70834 21 3S 0.55721 22 3PX 0.22297 23 3PY 0.22296 24 3PZ 0.28410 25 4XX -0.00314 26 4YY -0.00314 27 4ZZ 0.00867 28 4XY 0.01048 29 4XZ 0.00495 30 4YZ 0.00495 31 3 C 1S 1.99190 32 2S 0.67807 33 2PX 0.71062 34 2PY 0.69934 35 2PZ 0.70856 36 3S 0.63554 37 3PX 0.33890 38 3PY 0.29997 39 3PZ 0.34503 40 4XX 0.00522 41 4YY 0.00011 42 4ZZ 0.00701 43 4XY 0.00764 44 4XZ 0.00332 45 4YZ 0.00413 46 4 H 1S 0.52738 47 2S 0.33391 48 5 H 1S 0.52736 49 2S 0.33395 50 6 H 1S 0.52737 51 2S 0.33396 52 7 H 1S 0.52643 53 2S 0.33626 54 8 H 1S 0.53492 55 2S 0.34218 56 9 H 1S 0.52643 57 2S 0.33624 58 10 H 1S 0.52738 59 2S 0.33391 60 11 C 1S 1.99190 61 2S 0.67807 62 2PX 0.70767 63 2PY 0.70226 64 2PZ 0.70852 65 3S 0.63554 66 3PX 0.32881 67 3PY 0.31006 68 3PZ 0.34506 69 4XX 0.00475 70 4YY 0.00226 71 4ZZ 0.00700 72 4XY 0.00596 73 4XZ 0.00350 74 4YZ 0.00395 75 12 H 1S 0.52737 76 2S 0.33394 77 13 H 1S 0.52643 78 2S 0.33626 79 14 H 1S 0.52737 80 2S 0.33392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098505 0.388119 -0.054237 -0.003710 0.370454 0.370455 2 C 0.388119 4.795528 0.388152 -0.029777 -0.029749 -0.029791 3 C -0.054237 0.388152 5.098622 0.370447 0.005216 -0.003717 4 H -0.003710 -0.029777 0.370447 0.581411 -0.000045 0.004021 5 H 0.370454 -0.029749 0.005216 -0.000045 0.581456 -0.030547 6 H 0.370455 -0.029791 -0.003717 0.004021 -0.030547 0.581479 7 H 0.371981 -0.034601 -0.005649 -0.000240 -0.031838 -0.031823 8 H -0.047522 0.383646 -0.047534 -0.003420 -0.003441 -0.003406 9 H -0.005650 -0.034637 0.371992 -0.031829 -0.000043 -0.000240 10 H 0.005220 -0.029776 0.370450 -0.030512 -0.000187 -0.000044 11 C -0.054215 0.388136 -0.054245 0.005220 -0.003671 0.005217 12 H 0.005217 -0.029793 -0.003721 -0.000044 -0.000046 -0.000187 13 H -0.005695 -0.034599 -0.005652 -0.000043 -0.000241 -0.000042 14 H -0.003670 -0.029755 0.005219 -0.000187 0.003991 -0.000046 7 8 9 10 11 12 1 C 0.371981 -0.047522 -0.005650 0.005220 -0.054215 0.005217 2 C -0.034601 0.383646 -0.034637 -0.029776 0.388136 -0.029793 3 C -0.005649 -0.047534 0.371992 0.370450 -0.054245 -0.003721 4 H -0.000240 -0.003420 -0.031829 -0.030512 0.005220 -0.000044 5 H -0.031838 -0.003441 -0.000043 -0.000187 -0.003671 -0.000046 6 H -0.031823 -0.003406 -0.000240 -0.000044 0.005217 -0.000187 7 H 0.584897 0.005916 0.005018 -0.000043 -0.005693 -0.000042 8 H 0.005916 0.638846 0.005918 -0.003434 -0.047536 -0.003403 9 H 0.005018 0.005918 0.584884 -0.031816 -0.005662 -0.000240 10 H -0.000043 -0.003434 -0.031816 0.581406 -0.003710 0.004023 11 C -0.005693 -0.047536 -0.005662 -0.003710 5.098590 0.370459 12 H -0.000042 -0.003403 -0.000240 0.004023 0.370459 0.581449 13 H 0.005053 0.005917 0.005025 -0.000241 0.371969 -0.031829 14 H -0.000241 -0.003448 -0.000043 -0.000045 0.370453 -0.030533 13 14 1 C -0.005695 -0.003670 2 C -0.034599 -0.029755 3 C -0.005652 0.005219 4 H -0.000043 -0.000187 5 H -0.000241 0.003991 6 H -0.000042 -0.000046 7 H 0.005053 -0.000241 8 H 0.005917 -0.003448 9 H 0.005025 -0.000043 10 H -0.000241 -0.000045 11 C 0.371969 0.370453 12 H -0.031829 -0.030533 13 H 0.584905 -0.031832 14 H -0.031832 0.581425 Mulliken atomic charges: 1 1 C -0.435254 2 C -0.061103 3 C -0.435344 4 H 0.138708 5 H 0.138691 6 H 0.138672 7 H 0.137304 8 H 0.122901 9 H 0.137321 10 H 0.138711 11 C -0.435313 12 H 0.138690 13 H 0.137304 14 H 0.138711 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020587 2 C 0.061798 3 C -0.020604 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.020607 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 355.6548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0852 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4616 YY= -28.4623 ZZ= -27.9672 XY= -0.0001 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1645 YY= -0.1653 ZZ= 0.3298 XY= -0.0001 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5797 YYY= -0.4841 ZZZ= 0.8521 XYY= -1.5805 XXY= 0.4849 XXZ= -1.0927 XZZ= -0.0008 YZZ= -0.0031 YYZ= -1.0943 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.7134 YYYY= -212.6764 ZZZZ= -63.2481 XXXY= 0.0052 XXXZ= -0.7079 YYYX= -0.0118 YYYZ= 0.2228 ZZZX= -0.0014 ZZZY= -0.0029 XXYY= -70.9009 XXZZ= -46.8935 YYZZ= -46.8770 XXYZ= -0.2178 YYXZ= 0.7085 ZZXY= 0.0066 N-N= 1.340754011755D+02 E-N=-6.335122819265D+02 KE= 1.568056716251D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18495 15.88852 2 (A)--O -10.16854 15.88317 3 (A)--O -10.16854 15.88279 4 (A)--O -10.16852 15.88145 5 (A)--O -0.79481 1.31620 6 (A)--O -0.67633 1.33039 7 (A)--O -0.67632 1.33041 8 (A)--O -0.55477 1.26774 9 (A)--O -0.45679 0.92186 10 (A)--O -0.42491 0.97103 11 (A)--O -0.42483 0.97120 12 (A)--O -0.37866 1.00802 13 (A)--O -0.37860 1.00821 14 (A)--O -0.35892 1.06477 15 (A)--O -0.32240 1.28318 16 (A)--O -0.32238 1.28320 17 (A)--O -0.31768 1.11071 18 (A)--V 0.08602 0.87011 19 (A)--V 0.13718 0.87574 20 (A)--V 0.15435 0.89424 21 (A)--V 0.15440 0.89545 22 (A)--V 0.15854 1.11062 23 (A)--V 0.15856 1.10999 24 (A)--V 0.17604 1.05055 25 (A)--V 0.19675 0.95510 26 (A)--V 0.19680 0.95477 27 (A)--V 0.22652 1.03966 28 (A)--V 0.22761 1.48044 29 (A)--V 0.25992 1.31958 30 (A)--V 0.26002 1.31968 31 (A)--V 0.51326 1.75637 32 (A)--V 0.51337 1.75673 33 (A)--V 0.52244 1.77798 34 (A)--V 0.53921 1.64856 35 (A)--V 0.53927 1.64833 36 (A)--V 0.64100 2.57091 37 (A)--V 0.71806 2.30924 38 (A)--V 0.72217 2.60779 39 (A)--V 0.72221 2.60612 40 (A)--V 0.73931 1.97520 41 (A)--V 0.73949 1.97686 42 (A)--V 0.86939 2.56464 43 (A)--V 0.87765 2.64533 44 (A)--V 0.89684 2.45115 45 (A)--V 0.89692 2.45116 46 (A)--V 0.89923 1.96462 47 (A)--V 0.91746 2.65994 48 (A)--V 0.94039 2.61697 49 (A)--V 0.94047 2.61760 50 (A)--V 0.96701 2.50143 51 (A)--V 0.98776 2.71756 52 (A)--V 0.98783 2.71713 53 (A)--V 1.01576 1.98875 54 (A)--V 1.42721 2.49962 55 (A)--V 1.42775 2.50052 56 (A)--V 1.44723 2.50556 57 (A)--V 1.44772 2.50620 58 (A)--V 1.64939 2.62666 59 (A)--V 1.73169 2.90257 60 (A)--V 1.79338 3.07995 61 (A)--V 1.79343 3.07998 62 (A)--V 1.95101 3.24851 63 (A)--V 1.95133 3.24890 64 (A)--V 2.00957 3.28654 65 (A)--V 2.08379 3.33755 66 (A)--V 2.08406 3.33795 67 (A)--V 2.13596 3.52487 68 (A)--V 2.24084 3.57558 69 (A)--V 2.24656 3.60469 70 (A)--V 2.24661 3.60474 71 (A)--V 2.27063 3.62184 72 (A)--V 2.48391 4.05330 73 (A)--V 2.50884 3.84999 74 (A)--V 2.50891 3.85006 75 (A)--V 2.70220 4.29300 76 (A)--V 2.70229 4.29314 77 (A)--V 4.14858 10.17102 78 (A)--V 4.29041 10.28663 79 (A)--V 4.29042 10.28659 80 (A)--V 4.55717 10.44046 Total kinetic energy from orbitals= 1.568056716251D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C4H10|PCUSER|09-Dec-2010|0||# B3LYP/ 6-31G* OPT POP=FULL GFPRINT FREQ=RAMAN||Isobutane((CH3)3CH)||0,1|C,-1. 4184578955,-0.1750055273,-0.3225149264|C,0.1168303468,-0.1690500922,-0 .3114095302|C,0.6642621495,1.2652617208,-0.3228019276|H,0.30250623,1.8 243063074,-1.194139257|H,-1.8144281362,-1.197338015,-0.3502286582|H,-1 .8139805802,0.3617616312,-1.1932403785|H,-1.8174250797,0.3116278485,0. 5774167972|H,0.4616836206,-0.6677457062,-1.229871719|H,0.3491139583,1. 8107991865,0.576589384|H,1.7605516049,1.2741253639,-0.3495768884|C,0.6 641158261,-0.9599035693,0.8853681142|H,1.7604980359,-0.9851052083,0.88 02749648|H,0.3464718519,-0.5043372496,1.832703813|H,0.304505933,-1.995 9093502,0.8782215618||Version=x86-Win32-G03RevB.04|State=1-A|HF=-158.4 588101|RMSD=1.696e-009|RMSF=2.363e-005|Dipole=0.0105108,-0.0152026,-0. 0279634|PG=C01 [X(C4H10)]||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 11 minutes 41.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 11:06:58 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 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=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; ------------------- Isobutane((CH3)3CH) ------------------- Redundant internal coordinates taken from checkpoint file: gxx.chk Charge = 0 Multiplicity = 1 C,0,-1.4184578955,-0.1750055273,-0.3225149264 C,0,0.1168303468,-0.1690500922,-0.3114095302 C,0,0.6642621495,1.2652617208,-0.3228019276 H,0,0.30250623,1.8243063074,-1.194139257 H,0,-1.8144281362,-1.197338015,-0.3502286582 H,0,-1.8139805802,0.3617616312,-1.1932403785 H,0,-1.8174250797,0.3116278485,0.5774167972 H,0,0.4616836206,-0.6677457062,-1.229871719 H,0,0.3491139583,1.8107991865,0.576589384 H,0,1.7605516049,1.2741253639,-0.3495768884 C,0,0.6641158261,-0.9599035693,0.8853681142 H,0,1.7604980359,-0.9851052083,0.8802749648 H,0,0.3464718519,-0.5043372496,1.832703813 H,0,0.304505933,-1.9959093502,0.8782215618 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5353 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0967 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0981 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5353 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1005 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.5353 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0966 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0981 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.0967 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.0967 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.0981 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0967 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.3981 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.3759 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 110.8339 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 107.8171 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 107.616 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 107.6221 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1081 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 107.7909 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 111.1056 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.7831 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 111.0947 calculate D2E/DX2 analytically ! ! A12 A(8,2,11) 107.7834 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.3785 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 110.8375 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 111.3574 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 107.6282 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 107.8332 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 107.6306 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 111.3817 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 110.8333 calculate D2E/DX2 analytically ! ! A21 A(2,11,14) 111.3856 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 107.621 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 107.8233 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 107.6187 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 177.9914 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) 60.1066 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,11) -57.7772 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) 57.5746 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,8) -60.3103 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,11) -178.1941 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,3) -62.2135 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,8) 179.9017 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,11) 62.0179 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -57.6444 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) 62.1554 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -178.0557 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 60.2451 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) -179.9551 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,10) -60.1661 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) 178.1179 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,9) -62.0822 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,10) 57.7067 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) 178.219 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) -61.9908 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,14) 57.7989 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) -57.542 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,13) 62.2481 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,14) -177.9621 calculate D2E/DX2 analytically ! ! D25 D(8,2,11,12) 60.3307 calculate D2E/DX2 analytically ! ! D26 D(8,2,11,13) -179.8792 calculate D2E/DX2 analytically ! ! D27 D(8,2,11,14) -60.0895 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 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418458 -0.175006 -0.322515 2 6 0 0.116830 -0.169050 -0.311410 3 6 0 0.664262 1.265262 -0.322802 4 1 0 0.302506 1.824306 -1.194139 5 1 0 -1.814428 -1.197338 -0.350229 6 1 0 -1.813981 0.361762 -1.193240 7 1 0 -1.817425 0.311628 0.577417 8 1 0 0.461684 -0.667746 -1.229872 9 1 0 0.349114 1.810799 0.576589 10 1 0 1.760552 1.274125 -0.349577 11 6 0 0.664116 -0.959904 0.885368 12 1 0 1.760498 -0.985105 0.880275 13 1 0 0.346472 -0.504337 1.832704 14 1 0 0.304506 -1.995909 0.878222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535340 0.000000 3 C 2.532211 1.535273 0.000000 4 H 2.778254 2.187957 1.096643 0.000000 5 H 1.096688 2.188297 3.494146 3.784697 0.000000 6 H 1.096686 2.188017 2.777708 2.572655 1.772417 7 H 1.098118 2.182294 2.806881 3.149717 1.771303 8 H 2.144999 1.100543 2.144838 2.497386 2.496983 9 H 2.806442 2.182270 1.098105 1.771393 3.819528 10 H 3.493825 2.187700 1.096652 1.772535 4.346103 11 C 2.532224 1.535333 2.532002 3.493843 2.779614 12 H 3.494099 2.188082 2.777279 3.784406 3.786724 13 H 2.805068 2.182287 2.806898 3.819201 3.148799 14 H 2.779580 2.188118 3.493869 4.346117 2.576177 6 7 8 9 10 6 H 0.000000 7 H 1.771370 0.000000 8 H 2.497974 3.069169 0.000000 9 H 3.148172 2.634655 3.069065 0.000000 10 H 3.784370 3.819376 2.496566 1.771429 0.000000 11 C 3.494048 2.805293 2.144895 2.805595 2.778155 12 H 4.346310 3.817692 2.498070 3.146635 2.572287 13 H 3.817594 2.631348 3.069095 2.633949 3.150381 14 H 3.786496 3.149254 2.496554 3.818901 3.784268 11 12 13 14 11 C 0.000000 12 H 1.096684 0.000000 13 H 1.098127 1.771363 0.000000 14 H 1.096667 1.772468 1.771323 0.000000 Stoichiometry C4H10 Framework group C1[X(C4H10)] 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 -1.454805 -0.144979 0.095859 2 6 0 -0.000049 0.000040 -0.373099 3 6 0 0.601863 1.332251 0.095917 4 1 0 0.014468 2.185257 -0.264602 5 1 0 -1.900802 -1.079045 -0.266537 6 1 0 -2.075284 0.684760 -0.263668 7 1 0 -1.512750 -0.152563 1.192422 8 1 0 0.000063 0.000090 -1.473642 9 1 0 0.626577 1.385191 1.192467 10 1 0 1.629782 1.455435 -0.265822 11 6 0 0.852962 -1.187270 0.095853 12 1 0 1.885838 -1.104074 -0.263258 13 1 0 0.885185 -1.236032 1.192424 14 1 0 0.447092 -2.139273 -0.266965 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7384707 7.7368550 4.4799579 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.749183178740 -0.273969914748 0.181147666321 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 -2.749183178740 -0.273969914748 0.181147666321 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 -2.749183178740 -0.273969914748 0.181147666321 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.749183178740 -0.273969914748 0.181147666321 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.000091926988 0.000075084640 -0.705055668759 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 -0.000091926988 0.000075084640 -0.705055668759 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 -0.000091926988 0.000075084640 -0.705055668759 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.000091926988 0.000075084640 -0.705055668759 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.137356909480 2.517589640568 0.181257463337 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.137356909480 2.517589640568 0.181257463337 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.137356909480 2.517589640568 0.181257463337 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.137356909480 2.517589640568 0.181257463337 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.027340590475 4.129537347862 -0.500025999141 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 0.027340590475 4.129537347862 -0.500025999141 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.591994953404 -2.039099630410 -0.503681889372 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.591994953404 -2.039099630410 -0.503681889372 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.921717797184 1.294009017649 -0.498260700048 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.921717797184 1.294009017649 -0.498260700048 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.858682485461 -0.288302649088 2.253350094240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -2.858682485461 -0.288302649088 2.253350094240 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 0.000119940739 0.000170803773 -2.784779660037 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 0.000119940739 0.000170803773 -2.784779660037 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 1.184059554159 2.617631049990 2.253435752693 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 1.184059554159 2.617631049990 2.253435752693 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 25 S 3 bf 58 - 58 3.079841618888 2.750373495893 -0.502329998780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 26 S 1 bf 59 - 59 3.079841618888 2.750373495893 -0.502329998780 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 27 S 6 bf 60 - 60 1.611864625278 -2.243614597226 0.181136104618 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 28 SP 3 bf 61 - 64 1.611864625278 -2.243614597226 0.181136104618 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 29 SP 1 bf 65 - 68 1.611864625278 -2.243614597226 0.181136104618 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 30 D 1 bf 69 - 74 1.611864625278 -2.243614597226 0.181136104618 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 3.563717456113 -2.086397831931 -0.497485097163 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 3.563717456113 -2.086397831931 -0.497485097163 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 33 S 3 bf 77 - 77 1.672756829131 -2.335762311296 2.253354333961 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 34 S 1 bf 78 - 78 1.672756829131 -2.335762311296 2.253354333961 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 35 S 3 bf 79 - 79 0.844880672360 -4.042640571839 -0.504490229461 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 36 S 1 bf 80 - 80 0.844880672360 -4.042640571839 -0.504490229461 0.1612777588D+00 0.1000000000D+01 There are 80 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0754011755 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 Initial guess read from the checkpoint file: gxx.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 6095060. SCF Done: E(RB+HF-LYP) = -158.458810088 A.U. after 1 cycles Convg = 0.6881D-09 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 5683072. CalDSu would require 339255 more words of memory to run efficiently. CalDSu: MaxMB= 16 is small; additional memory will improve performance. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. CalDSu would require 307776 more words of memory to run efficiently. CalDSu: MaxMB= 19 is small; additional memory will improve performance. 42 vectors were produced by pass 1. CalDSu would require 307776 more words of memory to run efficiently. CalDSu: MaxMB= 19 is small; additional memory will improve performance. 42 vectors were produced by pass 2. CalDSu would require 307776 more words of memory to run efficiently. CalDSu: MaxMB= 19 is small; additional memory will improve performance. 42 vectors were produced by pass 3. CalDSu would require 307776 more words of memory to run efficiently. CalDSu: MaxMB= 19 is small; additional memory will improve performance. 42 vectors were produced by pass 4. CalDSu would require 307776 more words of memory to run efficiently. CalDSu: MaxMB= 19 is small; additional memory will improve performance. 9 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 220 with in-core refinement. CalDSu would require 348948 more words of memory to run efficiently. CalDSu: MaxMB= 15 is small; additional memory will improve performance. Isotropic polarizability for W= 0.000000 43.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18495 -10.16854 -10.16854 -10.16852 -0.79481 Alpha occ. eigenvalues -- -0.67633 -0.67632 -0.55477 -0.45679 -0.42491 Alpha occ. eigenvalues -- -0.42483 -0.37866 -0.37860 -0.35892 -0.32240 Alpha occ. eigenvalues -- -0.32238 -0.31768 Alpha virt. eigenvalues -- 0.08602 0.13718 0.15435 0.15440 0.15854 Alpha virt. eigenvalues -- 0.15856 0.17604 0.19675 0.19680 0.22652 Alpha virt. eigenvalues -- 0.22761 0.25992 0.26002 0.51326 0.51337 Alpha virt. eigenvalues -- 0.52244 0.53921 0.53927 0.64100 0.71806 Alpha virt. eigenvalues -- 0.72217 0.72221 0.73931 0.73949 0.86939 Alpha virt. eigenvalues -- 0.87765 0.89684 0.89692 0.89923 0.91746 Alpha virt. eigenvalues -- 0.94039 0.94047 0.96701 0.98776 0.98783 Alpha virt. eigenvalues -- 1.01576 1.42721 1.42775 1.44723 1.44772 Alpha virt. eigenvalues -- 1.64939 1.73169 1.79338 1.79343 1.95101 Alpha virt. eigenvalues -- 1.95133 2.00957 2.08379 2.08406 2.13596 Alpha virt. eigenvalues -- 2.24084 2.24656 2.24661 2.27063 2.48391 Alpha virt. eigenvalues -- 2.50884 2.50891 2.70220 2.70229 4.14858 Alpha virt. eigenvalues -- 4.29041 4.29042 4.55717 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18495 -10.16854 -10.16854 -10.16852 -0.79481 1 1 C 1S 0.00626 0.70650 0.60744 0.34314 -0.09190 2 2S 0.00004 0.03578 0.03055 0.01693 0.17284 3 2PX 0.00001 0.00008 -0.00002 -0.00010 0.05334 4 2PY 0.00000 -0.00007 0.00012 -0.00007 0.00533 5 2PZ 0.00004 0.00006 0.00003 -0.00003 -0.01245 6 3S 0.00534 -0.01270 -0.01019 -0.00461 0.13593 7 3PX 0.00229 -0.00096 -0.00041 0.00021 0.00783 8 3PY 0.00023 0.00028 -0.00063 0.00030 0.00078 9 3PZ -0.00064 -0.00016 0.00008 0.00038 -0.00226 10 4XX -0.00040 -0.00651 -0.00562 -0.00322 0.00535 11 4YY -0.00018 -0.00640 -0.00557 -0.00322 -0.00154 12 4ZZ -0.00017 -0.00640 -0.00558 -0.00327 -0.00128 13 4XY -0.00003 0.00001 -0.00004 0.00001 0.00080 14 4XZ 0.00015 0.00004 0.00004 0.00002 -0.00220 15 4YZ 0.00002 0.00002 -0.00003 0.00002 -0.00022 16 2 C 1S 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0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00002 -0.00001 -0.00002 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00003 0.00005 -0.00001 0.00000 -0.00001 54 8 H 1S -0.00001 0.00006 0.00000 0.00001 0.00007 55 2S -0.00037 0.00090 -0.00002 0.00005 0.00023 56 9 H 1S -0.00093 0.00752 0.00000 0.00001 0.00006 57 2S -0.00246 0.00671 0.00000 0.00000 0.00002 58 10 H 1S -0.00093 -0.00078 0.00021 0.00149 0.00004 59 2S -0.00230 -0.00179 0.00006 0.00031 0.00001 60 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00002 0.00000 0.00000 0.00000 0.00000 62 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 63 2PY 0.00012 0.00000 0.00001 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00035 -0.00009 0.00003 0.00000 0.00000 66 3PX 0.00004 -0.00001 -0.00003 0.00000 0.00000 67 3PY 0.00070 -0.00011 0.00005 0.00000 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00005 -0.00001 -0.00001 0.00000 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00006 0.00005 0.00000 0.00000 -0.00001 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S -0.00002 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.21215 47 2S 0.11042 0.14841 48 5 H 1S 0.00000 0.00000 0.21215 49 2S 0.00001 -0.00005 0.11043 0.14844 50 6 H 1S 0.00000 0.00032 -0.00043 -0.00637 0.21215 51 2S 0.00032 0.00339 -0.00637 -0.01738 0.11044 52 7 H 1S 0.00000 -0.00001 -0.00043 -0.00652 -0.00043 53 2S -0.00001 -0.00022 -0.00657 -0.01832 -0.00657 54 8 H 1S -0.00001 -0.00051 -0.00001 -0.00051 -0.00001 55 2S -0.00053 -0.00238 -0.00053 -0.00239 -0.00053 56 9 H 1S -0.00043 -0.00652 0.00000 0.00001 0.00000 57 2S -0.00657 -0.01831 0.00000 -0.00005 -0.00001 58 10 H 1S -0.00043 -0.00637 0.00000 0.00000 0.00000 59 2S -0.00637 -0.01735 0.00000 -0.00018 0.00001 60 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 0.00011 0.00000 -0.00014 0.00000 62 2PX 0.00000 0.00002 -0.00001 -0.00024 0.00000 63 2PY 0.00000 0.00035 0.00000 -0.00002 0.00000 64 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 65 3S 0.00009 0.00171 -0.00029 -0.00130 0.00009 66 3PX 0.00002 0.00025 -0.00048 -0.00093 0.00010 67 3PY 0.00016 0.00246 0.00001 -0.00003 0.00008 68 3PZ 0.00001 0.00005 -0.00006 -0.00015 0.00001 69 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 70 4YY 0.00000 -0.00002 0.00000 0.00003 0.00000 71 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 76 2S 0.00000 -0.00005 0.00001 -0.00005 0.00000 77 13 H 1S 0.00000 0.00001 0.00000 -0.00001 0.00000 78 2S 0.00000 -0.00005 -0.00001 -0.00022 0.00000 79 14 H 1S 0.00000 0.00000 0.00000 0.00031 0.00000 80 2S 0.00000 -0.00018 0.00031 0.00336 0.00000 51 52 53 54 55 51 2S 0.14845 52 7 H 1S -0.00652 0.21154 53 2S -0.01831 0.11067 0.15203 54 8 H 1S -0.00050 0.00000 0.00047 0.21771 55 2S -0.00237 0.00039 0.00506 0.12159 0.17795 56 9 H 1S -0.00001 0.00000 0.00037 0.00000 0.00039 57 2S -0.00022 0.00037 0.00427 0.00047 0.00506 58 10 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00053 59 2S -0.00005 0.00001 -0.00005 -0.00051 -0.00238 60 11 C 1S 0.00000 0.00000 0.00001 0.00000 0.00017 61 2S 0.00011 0.00000 -0.00020 -0.00016 -0.00274 62 2PX 0.00027 -0.00001 -0.00025 -0.00008 -0.00119 63 2PY 0.00011 0.00000 -0.00020 -0.00015 -0.00230 64 2PZ 0.00000 0.00000 0.00018 -0.00029 -0.00462 65 3S 0.00171 -0.00043 -0.00279 -0.00364 -0.01317 66 3PX 0.00174 -0.00013 -0.00048 -0.00098 -0.00281 67 3PY 0.00097 -0.00023 -0.00111 -0.00190 -0.00542 68 3PZ 0.00005 -0.00015 0.00013 -0.00159 -0.00740 69 4XX -0.00002 0.00000 -0.00004 -0.00001 -0.00021 70 4YY 0.00000 0.00000 -0.00002 -0.00001 -0.00031 71 4ZZ 0.00000 0.00000 0.00005 0.00006 0.00090 72 4XY 0.00000 0.00000 -0.00001 0.00000 -0.00003 73 4XZ 0.00000 0.00000 0.00000 0.00003 0.00009 74 4YZ 0.00000 0.00000 -0.00001 0.00005 0.00018 75 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00053 76 2S -0.00018 0.00001 -0.00004 -0.00050 -0.00236 77 13 H 1S 0.00001 0.00000 0.00038 0.00000 0.00039 78 2S -0.00004 0.00038 0.00430 0.00047 0.00506 79 14 H 1S 0.00001 0.00000 -0.00001 -0.00001 -0.00053 80 2S -0.00005 -0.00001 -0.00022 -0.00051 -0.00240 56 57 58 59 60 56 9 H 1S 0.21154 57 2S 0.11066 0.15202 58 10 H 1S -0.00043 -0.00657 0.21215 59 2S -0.00651 -0.01831 0.11042 0.14841 60 11 C 1S 0.00000 0.00001 0.00000 0.00000 2.05116 61 2S 0.00000 -0.00020 0.00000 -0.00015 -0.01178 62 2PX 0.00000 -0.00003 0.00000 0.00013 0.00000 63 2PY -0.00001 -0.00042 -0.00001 -0.00039 0.00000 64 2PZ 0.00000 0.00018 0.00000 -0.00001 0.00000 65 3S -0.00043 -0.00279 -0.00030 -0.00131 -0.03363 66 3PX -0.00004 -0.00022 -0.00010 0.00013 0.00000 67 3PY -0.00032 -0.00136 -0.00038 -0.00110 0.00000 68 3PZ -0.00014 0.00013 -0.00006 -0.00015 0.00000 69 4XX 0.00000 -0.00001 0.00000 0.00004 -0.00142 70 4YY 0.00000 -0.00006 0.00000 -0.00005 -0.00136 71 4ZZ 0.00000 0.00005 0.00000 -0.00001 -0.00145 72 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 -0.00001 0.00000 0.00032 -0.00168 76 2S -0.00001 -0.00022 0.00032 0.00339 -0.00067 77 13 H 1S 0.00000 0.00037 0.00000 -0.00001 -0.00166 78 2S 0.00037 0.00428 -0.00001 -0.00022 -0.00059 79 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00168 80 2S 0.00001 -0.00004 0.00001 -0.00005 -0.00067 61 62 63 64 65 61 2S 0.30048 62 2PX 0.00000 0.39622 63 2PY 0.00000 0.00000 0.39227 64 2PZ 0.00000 0.00000 0.00000 0.39667 65 3S 0.23314 0.00000 0.00000 0.00000 0.30225 66 3PX 0.00000 0.10554 0.00000 0.00000 0.00000 67 3PY 0.00000 0.00000 0.10554 0.00000 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.10534 0.00000 69 4XX -0.00094 0.00000 0.00000 0.00000 -0.00058 70 4YY -0.00197 0.00000 0.00000 0.00000 -0.00119 71 4ZZ -0.00041 0.00000 0.00000 0.00000 0.00012 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.02739 0.08500 0.00071 0.01074 0.03301 76 2S 0.01147 0.05514 0.00039 0.00687 0.00777 77 13 H 1S 0.02696 0.00004 0.00010 0.09564 0.03548 78 2S 0.01064 0.00004 0.00009 0.06201 0.00984 79 14 H 1S 0.02740 0.01387 0.07163 0.01095 0.03299 80 2S 0.01148 0.00866 0.04673 0.00701 0.00775 66 67 68 69 70 66 3PX 0.08778 67 3PY 0.00000 0.08927 68 3PZ 0.00000 0.00000 0.08703 69 4XX 0.00000 0.00000 0.00000 0.00161 70 4YY 0.00000 0.00000 0.00000 -0.00015 0.00153 71 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00019 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.05599 0.00040 0.00677 0.00593 -0.00095 76 2S 0.05675 0.00030 0.00659 0.00572 -0.00249 77 13 H 1S 0.00002 0.00005 0.06265 -0.00089 -0.00092 78 2S 0.00005 0.00011 0.06289 -0.00246 -0.00246 79 14 H 1S 0.00881 0.04745 0.00691 -0.00080 0.00411 80 2S 0.00846 0.04846 0.00672 -0.00169 0.00455 71 72 73 74 75 71 4ZZ 0.00182 72 4XY 0.00000 0.00072 73 4XZ 0.00000 0.00000 0.00045 74 4YZ 0.00000 0.00000 0.00000 0.00049 75 12 H 1S -0.00079 0.00007 0.00151 0.00000 0.21215 76 2S -0.00180 0.00001 0.00032 0.00000 0.11043 77 13 H 1S 0.00752 0.00000 0.00002 0.00005 -0.00043 78 2S 0.00672 0.00000 0.00001 0.00002 -0.00657 79 14 H 1S -0.00078 0.00170 0.00019 0.00135 -0.00043 80 2S -0.00179 0.00035 0.00004 0.00028 -0.00637 76 77 78 79 80 76 2S 0.14844 77 13 H 1S -0.00652 0.21154 78 2S -0.01832 0.11067 0.15203 79 14 H 1S -0.00637 -0.00043 -0.00657 0.21215 80 2S -0.01737 -0.00652 -0.01832 0.11043 0.14842 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.67808 3 2PX 0.69660 4 2PY 0.71333 5 2PZ 0.70853 6 3S 0.63551 7 3PX 0.29057 8 3PY 0.34826 9 3PZ 0.34505 10 4XX -0.00242 11 4YY 0.00515 12 4ZZ 0.00700 13 4XY 0.01023 14 4XZ 0.00433 15 4YZ 0.00312 16 2 C 1S 1.99229 17 2S 0.68187 18 2PX 0.68429 19 2PY 0.68431 20 2PZ 0.70834 21 3S 0.55721 22 3PX 0.22297 23 3PY 0.22296 24 3PZ 0.28410 25 4XX -0.00314 26 4YY -0.00314 27 4ZZ 0.00867 28 4XY 0.01048 29 4XZ 0.00495 30 4YZ 0.00495 31 3 C 1S 1.99190 32 2S 0.67807 33 2PX 0.71062 34 2PY 0.69934 35 2PZ 0.70856 36 3S 0.63554 37 3PX 0.33890 38 3PY 0.29997 39 3PZ 0.34503 40 4XX 0.00522 41 4YY 0.00011 42 4ZZ 0.00701 43 4XY 0.00764 44 4XZ 0.00332 45 4YZ 0.00413 46 4 H 1S 0.52738 47 2S 0.33391 48 5 H 1S 0.52736 49 2S 0.33395 50 6 H 1S 0.52737 51 2S 0.33396 52 7 H 1S 0.52643 53 2S 0.33626 54 8 H 1S 0.53492 55 2S 0.34218 56 9 H 1S 0.52643 57 2S 0.33624 58 10 H 1S 0.52738 59 2S 0.33391 60 11 C 1S 1.99190 61 2S 0.67807 62 2PX 0.70767 63 2PY 0.70226 64 2PZ 0.70852 65 3S 0.63554 66 3PX 0.32881 67 3PY 0.31006 68 3PZ 0.34506 69 4XX 0.00475 70 4YY 0.00226 71 4ZZ 0.00700 72 4XY 0.00596 73 4XZ 0.00350 74 4YZ 0.00395 75 12 H 1S 0.52737 76 2S 0.33394 77 13 H 1S 0.52643 78 2S 0.33626 79 14 H 1S 0.52737 80 2S 0.33392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098505 0.388119 -0.054237 -0.003710 0.370454 0.370455 2 C 0.388119 4.795528 0.388152 -0.029777 -0.029749 -0.029791 3 C -0.054237 0.388152 5.098621 0.370447 0.005216 -0.003717 4 H -0.003710 -0.029777 0.370447 0.581411 -0.000045 0.004021 5 H 0.370454 -0.029749 0.005216 -0.000045 0.581456 -0.030547 6 H 0.370455 -0.029791 -0.003717 0.004021 -0.030547 0.581479 7 H 0.371981 -0.034601 -0.005649 -0.000240 -0.031838 -0.031823 8 H -0.047522 0.383646 -0.047534 -0.003420 -0.003441 -0.003406 9 H -0.005650 -0.034637 0.371992 -0.031829 -0.000043 -0.000240 10 H 0.005220 -0.029776 0.370450 -0.030512 -0.000187 -0.000044 11 C -0.054215 0.388136 -0.054245 0.005220 -0.003671 0.005217 12 H 0.005217 -0.029793 -0.003721 -0.000044 -0.000046 -0.000187 13 H -0.005695 -0.034599 -0.005652 -0.000043 -0.000241 -0.000042 14 H -0.003670 -0.029755 0.005219 -0.000187 0.003991 -0.000046 7 8 9 10 11 12 1 C 0.371981 -0.047522 -0.005650 0.005220 -0.054215 0.005217 2 C -0.034601 0.383646 -0.034637 -0.029776 0.388136 -0.029793 3 C -0.005649 -0.047534 0.371992 0.370450 -0.054245 -0.003721 4 H -0.000240 -0.003420 -0.031829 -0.030512 0.005220 -0.000044 5 H -0.031838 -0.003441 -0.000043 -0.000187 -0.003671 -0.000046 6 H -0.031823 -0.003406 -0.000240 -0.000044 0.005217 -0.000187 7 H 0.584897 0.005916 0.005018 -0.000043 -0.005693 -0.000042 8 H 0.005916 0.638846 0.005918 -0.003434 -0.047536 -0.003403 9 H 0.005018 0.005918 0.584884 -0.031816 -0.005662 -0.000240 10 H -0.000043 -0.003434 -0.031816 0.581406 -0.003710 0.004023 11 C -0.005693 -0.047536 -0.005662 -0.003710 5.098590 0.370459 12 H -0.000042 -0.003403 -0.000240 0.004023 0.370459 0.581449 13 H 0.005053 0.005917 0.005025 -0.000241 0.371969 -0.031829 14 H -0.000241 -0.003448 -0.000043 -0.000045 0.370453 -0.030533 13 14 1 C -0.005695 -0.003670 2 C -0.034599 -0.029755 3 C -0.005652 0.005219 4 H -0.000043 -0.000187 5 H -0.000241 0.003991 6 H -0.000042 -0.000046 7 H 0.005053 -0.000241 8 H 0.005917 -0.003448 9 H 0.005025 -0.000043 10 H -0.000241 -0.000045 11 C 0.371969 0.370453 12 H -0.031829 -0.030533 13 H 0.584905 -0.031832 14 H -0.031832 0.581425 Mulliken atomic charges: 1 1 C -0.435254 2 C -0.061103 3 C -0.435344 4 H 0.138708 5 H 0.138691 6 H 0.138672 7 H 0.137304 8 H 0.122901 9 H 0.137321 10 H 0.138711 11 C -0.435313 12 H 0.138690 13 H 0.137304 14 H 0.138711 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020587 2 C 0.061798 3 C -0.020604 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.020607 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.074603 2 C 0.161398 3 C 0.074528 4 H -0.035576 5 H -0.035616 6 H -0.035632 7 H -0.028806 8 H -0.085100 9 H -0.028770 10 H -0.035565 11 C 0.074551 12 H -0.035584 13 H -0.028823 14 H -0.035605 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025452 2 C 0.076297 3 C -0.025383 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.025462 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 355.6548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0852 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4616 YY= -28.4623 ZZ= -27.9672 XY= -0.0001 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1645 YY= -0.1653 ZZ= 0.3298 XY= -0.0001 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5797 YYY= -0.4841 ZZZ= 0.8521 XYY= -1.5805 XXY= 0.4849 XXZ= -1.0927 XZZ= -0.0008 YZZ= -0.0031 YYZ= -1.0943 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.7134 YYYY= -212.6764 ZZZZ= -63.2481 XXXY= 0.0052 XXXZ= -0.7079 YYYX= -0.0118 YYYZ= 0.2228 ZZZX= -0.0014 ZZZY= -0.0029 XXYY= -70.9009 XXZZ= -46.8935 YYZZ= -46.8770 XXYZ= -0.2178 YYXZ= 0.7085 ZZXY= 0.0066 N-N= 1.340754011755D+02 E-N=-6.335122818232D+02 KE= 1.568056715886D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18495 15.88852 2 (A)--O -10.16854 15.88317 3 (A)--O -10.16854 15.88278 4 (A)--O -10.16852 15.88146 5 (A)--O -0.79481 1.31620 6 (A)--O -0.67633 1.33039 7 (A)--O -0.67632 1.33041 8 (A)--O -0.55477 1.26774 9 (A)--O -0.45679 0.92186 10 (A)--O -0.42491 0.97103 11 (A)--O -0.42483 0.97120 12 (A)--O -0.37866 1.00802 13 (A)--O -0.37860 1.00821 14 (A)--O -0.35892 1.06477 15 (A)--O -0.32240 1.28318 16 (A)--O -0.32238 1.28320 17 (A)--O -0.31768 1.11071 18 (A)--V 0.08602 0.87011 19 (A)--V 0.13718 0.87574 20 (A)--V 0.15435 0.89424 21 (A)--V 0.15440 0.89545 22 (A)--V 0.15854 1.11062 23 (A)--V 0.15856 1.10999 24 (A)--V 0.17604 1.05055 25 (A)--V 0.19675 0.95510 26 (A)--V 0.19680 0.95477 27 (A)--V 0.22652 1.03966 28 (A)--V 0.22761 1.48044 29 (A)--V 0.25992 1.31958 30 (A)--V 0.26002 1.31968 31 (A)--V 0.51326 1.75637 32 (A)--V 0.51337 1.75673 33 (A)--V 0.52244 1.77798 34 (A)--V 0.53921 1.64856 35 (A)--V 0.53927 1.64833 36 (A)--V 0.64100 2.57091 37 (A)--V 0.71806 2.30924 38 (A)--V 0.72217 2.60779 39 (A)--V 0.72221 2.60612 40 (A)--V 0.73931 1.97520 41 (A)--V 0.73949 1.97686 42 (A)--V 0.86939 2.56464 43 (A)--V 0.87765 2.64533 44 (A)--V 0.89684 2.45115 45 (A)--V 0.89692 2.45116 46 (A)--V 0.89923 1.96462 47 (A)--V 0.91746 2.65994 48 (A)--V 0.94039 2.61697 49 (A)--V 0.94047 2.61760 50 (A)--V 0.96701 2.50143 51 (A)--V 0.98776 2.71756 52 (A)--V 0.98783 2.71713 53 (A)--V 1.01576 1.98875 54 (A)--V 1.42721 2.49962 55 (A)--V 1.42775 2.50052 56 (A)--V 1.44723 2.50556 57 (A)--V 1.44772 2.50620 58 (A)--V 1.64939 2.62666 59 (A)--V 1.73169 2.90257 60 (A)--V 1.79338 3.07995 61 (A)--V 1.79343 3.07998 62 (A)--V 1.95101 3.24851 63 (A)--V 1.95133 3.24890 64 (A)--V 2.00957 3.28654 65 (A)--V 2.08379 3.33755 66 (A)--V 2.08406 3.33795 67 (A)--V 2.13596 3.52487 68 (A)--V 2.24084 3.57558 69 (A)--V 2.24656 3.60469 70 (A)--V 2.24661 3.60474 71 (A)--V 2.27063 3.62184 72 (A)--V 2.48391 4.05330 73 (A)--V 2.50884 3.84999 74 (A)--V 2.50891 3.85006 75 (A)--V 2.70220 4.29300 76 (A)--V 2.70229 4.29314 77 (A)--V 4.14858 10.17102 78 (A)--V 4.29041 10.28663 79 (A)--V 4.29042 10.28659 80 (A)--V 4.55717 10.44046 Total kinetic energy from orbitals= 1.568056715886D+02 Exact polarizability: 45.416 0.000 45.415 0.000 0.001 40.767 Approx polarizability: 56.891 -0.002 56.889 -0.001 -0.001 57.594 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002815 0.000001714 -0.000021612 2 6 -0.000060716 -0.000027657 0.000027341 3 6 0.000000105 -0.000036252 0.000025870 4 1 0.000002149 0.000022369 -0.000024592 5 1 0.000073381 0.000000062 0.000023415 6 1 0.000033675 0.000008358 0.000000079 7 1 -0.000033103 0.000004057 -0.000006477 8 1 0.000001251 0.000003717 -0.000006529 9 1 0.000003985 0.000000613 0.000000029 10 1 0.000022563 0.000058288 -0.000009255 11 6 -0.000016640 -0.000011161 0.000019633 12 1 -0.000008850 -0.000004851 -0.000010316 13 1 0.000013146 -0.000007040 -0.000009294 14 1 -0.000028130 -0.000012217 -0.000008291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073381 RMS 0.000023624 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0754011755 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 134.0754011755 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 6095002. SCF Done: E(RB+HF-LYP) = -158.458891192 A.U. after 7 cycles Convg = 0.8931D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5680888. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 43.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18496 -10.17072 -10.17007 -10.16484 -0.79485 Alpha occ. eigenvalues -- -0.67808 -0.67459 -0.55477 -0.45685 -0.42585 Alpha occ. eigenvalues -- -0.42404 -0.38050 -0.37681 -0.35885 -0.32251 Alpha occ. eigenvalues -- -0.32218 -0.31763 Alpha virt. eigenvalues -- 0.08582 0.13704 0.15202 0.15467 0.15825 Alpha virt. eigenvalues -- 0.16069 0.17600 0.19453 0.19924 0.22676 Alpha virt. eigenvalues -- 0.22756 0.25906 0.26098 0.51242 0.51391 Alpha virt. eigenvalues -- 0.52265 0.53798 0.54048 0.64103 0.71800 Alpha virt. eigenvalues -- 0.72163 0.72280 0.73830 0.74051 0.86934 Alpha virt. eigenvalues -- 0.87757 0.89591 0.89740 0.89926 0.91745 Alpha virt. eigenvalues -- 0.93983 0.94146 0.96682 0.98533 0.99055 Alpha virt. eigenvalues -- 1.01579 1.42641 1.42848 1.44652 1.44846 Alpha virt. eigenvalues -- 1.64939 1.73165 1.79308 1.79373 1.95029 Alpha virt. eigenvalues -- 1.95199 2.00960 2.08344 2.08436 2.13597 Alpha virt. eigenvalues -- 2.24027 2.24629 2.24730 2.27074 2.48390 Alpha virt. eigenvalues -- 2.50888 2.50889 2.70148 2.70300 4.14854 Alpha virt. eigenvalues -- 4.28854 4.29231 4.55717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092432 0.389740 -0.054167 -0.003530 0.371677 0.372073 2 C 0.389740 4.795817 0.387355 -0.029376 -0.029812 -0.029769 3 C -0.054167 0.387355 5.101428 0.371752 0.005193 -0.003776 4 H -0.003530 -0.029376 0.371752 0.575137 -0.000042 0.003938 5 H 0.371677 -0.029812 0.005193 -0.000042 0.574382 -0.029616 6 H 0.372073 -0.029769 -0.003776 0.003938 -0.029616 0.572347 7 H 0.372679 -0.034966 -0.005788 -0.000240 -0.031406 -0.031244 8 H -0.046826 0.383641 -0.047827 -0.003383 -0.003458 -0.003415 9 H -0.005475 -0.034482 0.371694 -0.031356 -0.000044 -0.000238 10 H 0.005249 -0.030155 0.367787 -0.030898 -0.000188 -0.000041 11 C -0.054165 0.387001 -0.054358 0.005212 -0.003762 0.005189 12 H 0.005250 -0.030122 -0.003810 -0.000050 -0.000043 -0.000188 13 H -0.005505 -0.034380 -0.005664 -0.000045 -0.000239 -0.000043 14 H -0.003494 -0.029391 0.005218 -0.000184 0.003933 -0.000044 7 8 9 10 11 12 1 C 0.372679 -0.046826 -0.005475 0.005249 -0.054165 0.005250 2 C -0.034966 0.383641 -0.034482 -0.030155 0.387001 -0.030122 3 C -0.005788 -0.047827 0.371694 0.367787 -0.054358 -0.003810 4 H -0.000240 -0.003383 -0.031356 -0.030898 0.005212 -0.000050 5 H -0.031406 -0.003458 -0.000044 -0.000188 -0.003762 -0.000043 6 H -0.031244 -0.003415 -0.000238 -0.000041 0.005189 -0.000188 7 H 0.582431 0.005882 0.004977 -0.000041 -0.005857 -0.000040 8 H 0.005882 0.638851 0.005933 -0.003462 -0.047948 -0.003425 9 H 0.004977 0.005933 0.585913 -0.032717 -0.005712 -0.000242 10 H -0.000041 -0.003462 -0.032717 0.594601 -0.003828 0.004171 11 C -0.005857 -0.047948 -0.005712 -0.003828 5.102526 0.367740 12 H -0.000040 -0.003425 -0.000242 0.004171 0.367740 0.595026 13 H 0.005024 0.005938 0.005100 -0.000243 0.371551 -0.032742 14 H -0.000241 -0.003412 -0.000043 -0.000050 0.371305 -0.031085 13 14 1 C -0.005505 -0.003494 2 C -0.034380 -0.029391 3 C -0.005664 0.005218 4 H -0.000045 -0.000184 5 H -0.000239 0.003933 6 H -0.000043 -0.000044 7 H 0.005024 -0.000241 8 H 0.005938 -0.003412 9 H 0.005100 -0.000043 10 H -0.000243 -0.000050 11 C 0.371551 0.371305 12 H -0.032742 -0.031085 13 H 0.586336 -0.031521 14 H -0.031521 0.577611 Mulliken atomic charges: 1 1 C -0.435937 2 C -0.061101 3 C -0.435036 4 H 0.143064 5 H 0.143428 6 H 0.144828 7 H 0.138832 8 H 0.122911 9 H 0.136693 10 H 0.129816 11 C -0.434892 12 H 0.129562 13 H 0.136432 14 H 0.141400 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008849 2 C 0.061810 3 C -0.025463 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.027498 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.071298 2 C 0.161446 3 C 0.075849 4 H -0.032287 5 H -0.030879 6 H -0.029729 7 H -0.026978 8 H -0.085086 9 H -0.029506 10 H -0.043247 11 C 0.076427 12 H -0.043600 13 H -0.029867 14 H -0.033841 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016288 2 C 0.076360 3 C -0.029191 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.030881 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 355.6561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2183 Y= -0.0001 Z= -0.0851 Tot= 0.2343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4809 YY= -28.4447 ZZ= -27.9673 XY= -0.0056 XZ= 0.0248 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1833 YY= -0.1471 ZZ= 0.3303 XY= -0.0056 XZ= 0.0248 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4082 YYY= -0.4841 ZZZ= 0.8523 XYY= -1.9705 XXY= 0.4847 XXZ= -1.0534 XZZ= -0.1499 YZZ= -0.0034 YYZ= -1.1327 XYZ= 0.0106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.5081 YYYY= -212.4162 ZZZZ= -63.2481 XXXY= 0.0770 XXXZ= -0.5551 YYYX= -0.0899 YYYZ= 0.2233 ZZZX= -0.0049 ZZZY= -0.0029 XXYY= -71.1454 XXZZ= -46.8824 YYZZ= -46.8894 XXYZ= -0.2172 YYXZ= 0.7594 ZZXY= 0.0103 N-N= 1.340754011755D+02 E-N=-6.335121520036D+02 KE= 1.568056682313D+02 Exact polarizability: 45.487 0.021 45.344 -0.050 0.000 40.766 Approx polarizability: 56.993 0.027 56.798 -0.067 -0.001 57.594 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048968 0.000018619 0.000003293 2 6 -0.000371632 -0.000040434 0.000026156 3 6 -0.000122230 -0.000008003 0.000002978 4 1 0.000011994 -0.000104821 0.000071344 5 1 0.000109787 0.000203730 0.000035034 6 1 0.000138190 -0.000217113 0.000053692 7 1 -0.000082047 0.000009447 -0.000066273 8 1 0.000042156 0.000006071 -0.000004854 9 1 -0.000090469 0.000022247 0.000030856 10 1 0.000345855 0.000115429 -0.000117478 11 6 -0.000121900 -0.000069601 0.000011418 12 1 0.000333476 0.000021054 -0.000133897 13 1 -0.000075222 -0.000027501 0.000029116 14 1 -0.000068989 0.000070876 0.000058614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371632 RMS 0.000123215 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0754011755 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 134.0754011755 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 6095002. SCF Done: E(RB+HF-LYP) = -158.458891159 A.U. after 7 cycles Convg = 0.9048D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5680888. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 43.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18496 -10.17226 -10.16700 -10.16638 -0.79485 Alpha occ. eigenvalues -- -0.67809 -0.67459 -0.55477 -0.45685 -0.42590 Alpha occ. eigenvalues -- -0.42399 -0.38046 -0.37685 -0.35883 -0.32255 Alpha occ. eigenvalues -- -0.32214 -0.31763 Alpha virt. eigenvalues -- 0.08582 0.13702 0.15191 0.15472 0.15844 Alpha virt. eigenvalues -- 0.16058 0.17595 0.19482 0.19899 0.22678 Alpha virt. eigenvalues -- 0.22755 0.25917 0.26087 0.51260 0.51371 Alpha virt. eigenvalues -- 0.52266 0.53794 0.54053 0.64103 0.71798 Alpha virt. eigenvalues -- 0.72173 0.72272 0.73838 0.74043 0.86933 Alpha virt. eigenvalues -- 0.87757 0.89599 0.89706 0.89951 0.91748 Alpha virt. eigenvalues -- 0.93997 0.94130 0.96676 0.98557 0.99037 Alpha virt. eigenvalues -- 1.01579 1.42615 1.42873 1.44664 1.44835 Alpha virt. eigenvalues -- 1.64939 1.73165 1.79301 1.79380 1.95017 Alpha virt. eigenvalues -- 1.95211 2.00960 2.08337 2.08444 2.13596 Alpha virt. eigenvalues -- 2.24025 2.24658 2.24703 2.27075 2.48390 Alpha virt. eigenvalues -- 2.50882 2.50895 2.70141 2.70307 4.14854 Alpha virt. eigenvalues -- 4.28857 4.29228 4.55717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105188 0.386135 -0.054304 -0.003892 0.369145 0.368701 2 C 0.386135 4.795822 0.388846 -0.030181 -0.029676 -0.029801 3 C -0.054304 0.388846 5.096148 0.369097 0.005241 -0.003654 4 H -0.003892 -0.030181 0.369097 0.587729 -0.000048 0.004109 5 H 0.369145 -0.029676 0.005241 -0.000048 0.588633 -0.031493 6 H 0.368701 -0.029801 -0.003654 0.004109 -0.031493 0.590779 7 H 0.371250 -0.034228 -0.005510 -0.000241 -0.032277 -0.032410 8 H -0.048217 0.383641 -0.047251 -0.003460 -0.003426 -0.003398 9 H -0.005821 -0.034788 0.372290 -0.032305 -0.000042 -0.000242 10 H 0.005189 -0.029392 0.372882 -0.030124 -0.000185 -0.000048 11 C -0.054264 0.389113 -0.054123 0.005230 -0.003575 0.005246 12 H 0.005184 -0.029454 -0.003634 -0.000039 -0.000049 -0.000185 13 H -0.005881 -0.034814 -0.005645 -0.000042 -0.000242 -0.000041 14 H -0.003847 -0.030120 0.005222 -0.000190 0.004052 -0.000048 7 8 9 10 11 12 1 C 0.371250 -0.048217 -0.005821 0.005189 -0.054264 0.005184 2 C -0.034228 0.383641 -0.034788 -0.029392 0.389113 -0.029454 3 C -0.005510 -0.047251 0.372290 0.372882 -0.054123 -0.003634 4 H -0.000241 -0.003460 -0.032305 -0.030124 0.005230 -0.000039 5 H -0.032277 -0.003426 -0.000042 -0.000185 -0.003575 -0.000049 6 H -0.032410 -0.003398 -0.000242 -0.000048 0.005246 -0.000185 7 H 0.587386 0.005952 0.005063 -0.000045 -0.005529 -0.000044 8 H 0.005952 0.638849 0.005904 -0.003405 -0.047132 -0.003380 9 H 0.005063 0.005904 0.583846 -0.030925 -0.005616 -0.000238 10 H -0.000045 -0.003405 -0.030925 0.568504 -0.003596 0.003880 11 C -0.005529 -0.047132 -0.005616 -0.003596 5.095044 0.372928 12 H -0.000044 -0.003380 -0.000238 0.003880 0.372928 0.568191 13 H 0.005085 0.005897 0.004951 -0.000239 0.372381 -0.030926 14 H -0.000241 -0.003487 -0.000042 -0.000040 0.369586 -0.029983 13 14 1 C -0.005881 -0.003847 2 C -0.034814 -0.030120 3 C -0.005645 0.005222 4 H -0.000042 -0.000190 5 H -0.000242 0.004052 6 H -0.000041 -0.000048 7 H 0.005085 -0.000241 8 H 0.005897 -0.003487 9 H 0.004951 -0.000042 10 H -0.000239 -0.000040 11 C 0.372381 0.369586 12 H -0.030926 -0.029983 13 H 0.583471 -0.032146 14 H -0.032146 0.585245 Mulliken atomic charges: 1 1 C -0.434566 2 C -0.061103 3 C -0.435603 4 H 0.134357 5 H 0.133941 6 H 0.132485 7 H 0.135788 8 H 0.122913 9 H 0.137964 10 H 0.147543 11 C -0.435694 12 H 0.147749 13 H 0.138190 14 H 0.136037 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032351 2 C 0.061809 3 C -0.015740 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.013718 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.077815 2 C 0.161439 3 C 0.073158 4 H -0.038829 5 H -0.040334 6 H -0.041541 7 H -0.030603 8 H -0.085084 9 H -0.027998 10 H -0.027919 11 C 0.072611 12 H -0.027614 13 H -0.027764 14 H -0.037338 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034663 2 C 0.076355 3 C -0.021588 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.020105 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 355.6562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2180 Y= -0.0001 Z= -0.0851 Tot= 0.2340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4452 YY= -28.4804 ZZ= -27.9674 XY= 0.0054 XZ= -0.0253 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1476 YY= -0.1827 ZZ= 0.3303 XY= 0.0054 XZ= -0.0253 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7482 YYY= -0.4847 ZZZ= 0.8522 XYY= -1.1909 XXY= 0.4848 XXZ= -1.1307 XZZ= 0.1482 YZZ= -0.0029 YYZ= -1.0553 XYZ= -0.0131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.9480 YYYY= -212.9402 ZZZZ= -63.2483 XXXY= -0.0656 XXXZ= -0.8587 YYYX= 0.0655 YYYZ= 0.2229 ZZZX= 0.0027 ZZZY= -0.0027 XXYY= -70.6637 XXZZ= -46.9070 YYZZ= -46.8652 XXYZ= -0.2181 YYXZ= 0.6581 ZZXY= 0.0030 N-N= 1.340754011755D+02 E-N=-6.335121480120D+02 KE= 1.568056692264D+02 Exact polarizability: 45.349 -0.022 45.482 0.049 0.000 40.766 Approx polarizability: 56.807 -0.030 56.984 0.064 -0.001 57.595 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027286 -0.000000362 -0.000028954 2 6 0.000282266 -0.000041187 0.000026274 3 6 0.000118977 -0.000083433 0.000016271 4 1 -0.000027920 0.000169024 -0.000096349 5 1 0.000033323 -0.000217573 -0.000045752 6 1 -0.000089812 0.000246859 -0.000071439 7 1 0.000015169 -0.000002027 0.000083577 8 1 -0.000045902 0.000005888 -0.000004746 9 1 0.000100953 -0.000020764 -0.000031633 10 1 -0.000273925 0.000004507 0.000135947 11 6 0.000084464 0.000025523 0.000030219 12 1 -0.000326624 -0.000022638 0.000112770 13 1 0.000096482 0.000027138 -0.000057588 14 1 0.000005263 -0.000090955 -0.000068599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326624 RMS 0.000113161 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0754011755 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 134.0754011755 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 6095002. SCF Done: E(RB+HF-LYP) = -158.458891188 A.U. after 8 cycles Convg = 0.4044D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5680888. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 7.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 43.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18496 -10.17193 -10.16818 -10.16552 -0.79485 Alpha occ. eigenvalues -- -0.67808 -0.67459 -0.55477 -0.45685 -0.42592 Alpha occ. eigenvalues -- -0.42397 -0.38050 -0.37681 -0.35884 -0.32253 Alpha occ. eigenvalues -- -0.32216 -0.31763 Alpha virt. eigenvalues -- 0.08582 0.13704 0.15192 0.15470 0.15839 Alpha virt. eigenvalues -- 0.16063 0.17597 0.19473 0.19906 0.22677 Alpha virt. eigenvalues -- 0.22756 0.25908 0.26096 0.51257 0.51373 Alpha virt. eigenvalues -- 0.52267 0.53799 0.54048 0.64103 0.71800 Alpha virt. eigenvalues -- 0.72164 0.72278 0.73827 0.74054 0.86933 Alpha virt. eigenvalues -- 0.87757 0.89591 0.89719 0.89947 0.91748 Alpha virt. eigenvalues -- 0.93987 0.94140 0.96679 0.98551 0.99040 Alpha virt. eigenvalues -- 1.01579 1.42654 1.42836 1.44637 1.44861 Alpha virt. eigenvalues -- 1.64939 1.73165 1.79304 1.79377 1.95039 Alpha virt. eigenvalues -- 1.95189 2.00961 2.08355 2.08425 2.13597 Alpha virt. eigenvalues -- 2.24024 2.24647 2.24715 2.27075 2.48390 Alpha virt. eigenvalues -- 2.50884 2.50893 2.70147 2.70301 4.14854 Alpha virt. eigenvalues -- 4.28856 4.29229 4.55717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098007 0.388274 -0.054331 -0.003705 0.372632 0.368424 2 C 0.388274 4.795816 0.386345 -0.029924 -0.029323 -0.030223 3 C -0.054331 0.386345 5.104746 0.368115 0.005192 -0.003889 4 H -0.003705 -0.029924 0.368115 0.593395 -0.000050 0.004142 5 H 0.372632 -0.029323 0.005192 -0.000050 0.570191 -0.030453 6 H 0.368424 -0.030223 -0.003889 0.004142 -0.030453 0.591311 7 H 0.372060 -0.034636 -0.005784 -0.000242 -0.031041 -0.032523 8 H -0.047458 0.383641 -0.048172 -0.003424 -0.003406 -0.003445 9 H -0.005563 -0.034294 0.371323 -0.032610 -0.000045 -0.000241 10 H 0.005236 -0.029574 0.369963 -0.031376 -0.000184 -0.000048 11 C -0.054102 0.389478 -0.054257 0.005253 -0.003520 0.005236 12 H 0.005209 -0.030065 -0.003878 -0.000044 -0.000041 -0.000189 13 H -0.005750 -0.034897 -0.005844 -0.000042 -0.000239 -0.000040 14 H -0.003640 -0.029518 0.005185 -0.000186 0.003861 -0.000041 7 8 9 10 11 12 1 C 0.372060 -0.047458 -0.005563 0.005236 -0.054102 0.005209 2 C -0.034636 0.383641 -0.034294 -0.029574 0.389478 -0.030065 3 C -0.005784 -0.048172 0.371323 0.369963 -0.054257 -0.003878 4 H -0.000242 -0.003424 -0.032610 -0.031376 0.005253 -0.000044 5 H -0.031041 -0.003406 -0.000045 -0.000184 -0.003520 -0.000041 6 H -0.032523 -0.003445 -0.000241 -0.000048 0.005236 -0.000189 7 H 0.584622 0.005912 0.005080 -0.000043 -0.005588 -0.000042 8 H 0.005912 0.638852 0.005952 -0.003409 -0.046971 -0.003436 9 H 0.005080 0.005952 0.587161 -0.031975 -0.005472 -0.000240 10 H -0.000043 -0.003409 -0.031975 0.584524 -0.003569 0.004038 11 C -0.005588 -0.046971 -0.005472 -0.003569 5.093631 0.370418 12 H -0.000042 -0.003436 -0.000240 0.004038 0.370418 0.580986 13 H 0.004985 0.005889 0.005034 -0.000242 0.372546 -0.031854 14 H -0.000238 -0.003435 -0.000044 -0.000046 0.372778 -0.029773 13 14 1 C -0.005750 -0.003640 2 C -0.034897 -0.029518 3 C -0.005844 0.005185 4 H -0.000042 -0.000186 5 H -0.000239 0.003861 6 H -0.000040 -0.000041 7 H 0.004985 -0.000238 8 H 0.005889 -0.003435 9 H 0.005034 -0.000044 10 H -0.000242 -0.000046 11 C 0.372546 0.372778 12 H -0.031854 -0.029773 13 H 0.582871 -0.030982 14 H -0.030982 0.568718 Mulliken atomic charges: 1 1 C -0.435293 2 C -0.061102 3 C -0.434713 4 H 0.130698 5 H 0.146426 6 H 0.131980 7 H 0.137477 8 H 0.122910 9 H 0.135934 10 H 0.136706 11 C -0.435860 12 H 0.138911 13 H 0.138564 14 H 0.147363 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019411 2 C 0.061808 3 C -0.031375 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.011023 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.074261 2 C 0.161443 3 C 0.077462 4 H -0.042927 5 H -0.029127 6 H -0.041080 7 H -0.028602 8 H -0.085087 9 H -0.030410 10 H -0.037937 11 C 0.071853 12 H -0.034731 13 H -0.027327 14 H -0.027792 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024547 2 C 0.076356 3 C -0.033812 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.017997 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 355.6561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.2181 Z= -0.0851 Tot= 0.2341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4673 YY= -28.4584 ZZ= -27.9672 XY= 0.0177 XZ= -0.0005 YZ= 0.0248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1697 YY= -0.1608 ZZ= 0.3304 XY= 0.0177 XZ= -0.0005 YZ= 0.0248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5805 YYY= -1.6531 ZZZ= 0.8524 XYY= -1.5794 XXY= 0.0950 XXZ= -1.0806 XZZ= -0.0009 YZZ= -0.1524 YYZ= -1.1057 XYZ= -0.0400 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.7969 YYYY= -212.7606 ZZZZ= -63.2476 XXXY= 0.2573 XXXZ= -0.7084 YYYX= -0.2426 YYYZ= 0.3750 ZZZX= -0.0018 ZZZY= -0.0069 XXYY= -70.8294 XXZZ= -46.8898 YYZZ= -46.8815 XXYZ= -0.1671 YYXZ= 0.7081 ZZXY= -0.0056 N-N= 1.340754011755D+02 E-N=-6.335121508398D+02 KE= 1.568056663717D+02 Exact polarizability: 45.436 -0.070 45.396 0.000 -0.049 40.765 Approx polarizability: 56.923 -0.095 56.869 0.000 -0.067 57.594 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006424 -0.000123317 -0.000009833 2 6 -0.000056018 -0.000371742 0.000026143 3 6 0.000049898 -0.000099776 -0.000006146 4 1 -0.000208774 0.000282324 -0.000108133 5 1 0.000221174 0.000206344 0.000114870 6 1 -0.000138602 0.000162717 -0.000117938 7 1 -0.000027790 -0.000101945 -0.000000955 8 1 0.000000599 0.000050678 -0.000004907 9 1 0.000024216 -0.000056140 0.000069291 10 1 0.000141989 0.000007834 0.000010369 11 6 -0.000051986 -0.000085887 0.000033802 12 1 -0.000053222 -0.000072043 -0.000034891 13 1 -0.000019392 -0.000069633 -0.000075416 14 1 0.000111485 0.000270586 0.000103742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371742 RMS 0.000123397 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0754011755 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 134.0754011755 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 6095002. SCF Done: E(RB+HF-LYP) = -158.458891158 A.U. after 8 cycles Convg = 0.4110D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5680888. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 43.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18496 -10.17157 -10.16892 -10.16514 -0.79485 Alpha occ. eigenvalues -- -0.67808 -0.67459 -0.55477 -0.45685 -0.42583 Alpha occ. eigenvalues -- -0.42406 -0.38046 -0.37686 -0.35884 -0.32253 Alpha occ. eigenvalues -- -0.32216 -0.31763 Alpha virt. eigenvalues -- 0.08582 0.13703 0.15203 0.15469 0.15827 Alpha virt. eigenvalues -- 0.16065 0.17597 0.19460 0.19919 0.22678 Alpha virt. eigenvalues -- 0.22756 0.25915 0.26089 0.51243 0.51391 Alpha virt. eigenvalues -- 0.52263 0.53793 0.54053 0.64102 0.71798 Alpha virt. eigenvalues -- 0.72168 0.72277 0.73843 0.74038 0.86933 Alpha virt. eigenvalues -- 0.87757 0.89600 0.89725 0.89932 0.91746 Alpha virt. eigenvalues -- 0.93992 0.94137 0.96680 0.98538 0.99053 Alpha virt. eigenvalues -- 1.01579 1.42606 1.42882 1.44685 1.44814 Alpha virt. eigenvalues -- 1.64939 1.73165 1.79305 1.79376 1.95010 Alpha virt. eigenvalues -- 1.95219 2.00959 2.08330 2.08451 2.13596 Alpha virt. eigenvalues -- 2.24027 2.24641 2.24718 2.27075 2.48390 Alpha virt. eigenvalues -- 2.50884 2.50893 2.70142 2.70306 4.14854 Alpha virt. eigenvalues -- 4.28855 4.29230 4.55717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.099282 0.387913 -0.054138 -0.003714 0.368110 0.372367 2 C 0.387913 4.795823 0.389645 -0.029617 -0.030174 -0.029360 3 C -0.054138 0.389645 5.093052 0.372570 0.005240 -0.003548 4 H -0.003714 -0.029617 0.372570 0.569693 -0.000040 0.003905 5 H 0.368110 -0.030174 0.005240 -0.000040 0.592928 -0.030637 6 H 0.372367 -0.029360 -0.003548 0.003905 -0.030637 0.571790 7 H 0.371909 -0.034562 -0.005513 -0.000238 -0.032641 -0.031129 8 H -0.047597 0.383641 -0.046898 -0.003416 -0.003478 -0.003369 9 H -0.005740 -0.034974 0.372635 -0.031058 -0.000041 -0.000239 10 H 0.005205 -0.029973 0.370913 -0.029659 -0.000189 -0.000041 11 C -0.054321 0.386535 -0.054232 0.005187 -0.003826 0.005198 12 H 0.005227 -0.029518 -0.003561 -0.000044 -0.000050 -0.000184 13 H -0.005644 -0.034296 -0.005456 -0.000045 -0.000242 -0.000044 14 H -0.003701 -0.029979 0.005253 -0.000187 0.004126 -0.000051 7 8 9 10 11 12 1 C 0.371909 -0.047597 -0.005740 0.005205 -0.054321 0.005227 2 C -0.034562 0.383641 -0.034974 -0.029973 0.386535 -0.029518 3 C -0.005513 -0.046898 0.372635 0.370913 -0.054232 -0.003561 4 H -0.000238 -0.003416 -0.031058 -0.029659 0.005187 -0.000044 5 H -0.032641 -0.003478 -0.000041 -0.000189 -0.003826 -0.000050 6 H -0.031129 -0.003369 -0.000239 -0.000041 0.005198 -0.000184 7 H 0.585156 0.005919 0.004959 -0.000043 -0.005800 -0.000042 8 H 0.005919 0.638848 0.005887 -0.003462 -0.048105 -0.003373 9 H 0.004959 0.005887 0.582624 -0.031662 -0.005848 -0.000241 10 H -0.000043 -0.003462 -0.031662 0.578306 -0.003847 0.004010 11 C -0.005800 -0.048105 -0.005848 -0.003847 5.104045 0.370495 12 H -0.000042 -0.003373 -0.000241 0.004010 0.370495 0.581905 13 H 0.005122 0.005947 0.005019 -0.000240 0.371373 -0.031808 14 H -0.000243 -0.003459 -0.000041 -0.000044 0.367888 -0.031302 13 14 1 C -0.005644 -0.003701 2 C -0.034296 -0.029979 3 C -0.005456 0.005253 4 H -0.000045 -0.000187 5 H -0.000242 0.004126 6 H -0.000044 -0.000051 7 H 0.005122 -0.000243 8 H 0.005947 -0.003459 9 H 0.005019 -0.000041 10 H -0.000240 -0.000044 11 C 0.371373 0.367888 12 H -0.031808 -0.031302 13 H 0.586949 -0.032692 14 H -0.032692 0.594439 Mulliken atomic charges: 1 1 C -0.435158 2 C -0.061103 3 C -0.435961 4 H 0.146663 5 H 0.130916 6 H 0.145341 7 H 0.137147 8 H 0.122914 9 H 0.138720 10 H 0.140726 11 C -0.434742 12 H 0.138487 13 H 0.136057 14 H 0.129994 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021753 2 C 0.061810 3 C -0.009852 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.030205 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.074911 2 C 0.161443 3 C 0.071506 4 H -0.028253 5 H -0.042119 6 H -0.030184 7 H -0.028985 8 H -0.085084 9 H -0.027091 10 H -0.033147 11 C 0.077168 12 H -0.036388 13 H -0.030302 14 H -0.043474 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.026377 2 C 0.076359 3 C -0.016985 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.032997 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 355.6562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.2181 Z= -0.0851 Tot= 0.2341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4563 YY= -28.4692 ZZ= -27.9675 XY= -0.0180 XZ= -0.0006 YZ= -0.0254 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1587 YY= -0.1715 ZZ= 0.3302 XY= -0.0180 XZ= -0.0006 YZ= -0.0254 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5810 YYY= 0.6859 ZZZ= 0.8521 XYY= -1.5802 XXY= 0.8749 XXZ= -1.1042 XZZ= -0.0006 YZZ= 0.1461 YYZ= -1.0815 XYZ= 0.0374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.6360 YYYY= -212.6243 ZZZZ= -63.2488 XXXY= -0.2477 XXXZ= -0.7094 YYYX= 0.2200 YYYZ= 0.0699 ZZZX= -0.0017 ZZZY= 0.0008 XXYY= -70.9770 XXZZ= -46.8978 YYZZ= -46.8749 XXYZ= -0.2686 YYXZ= 0.7081 ZZXY= 0.0189 N-N= 1.340754011755D+02 E-N=-6.335121414680D+02 KE= 1.568056683060D+02 Exact polarizability: 45.393 0.069 45.438 0.001 0.050 40.766 Approx polarizability: 56.865 0.091 56.925 0.000 0.065 57.595 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013376 0.000149666 -0.000013565 2 6 -0.000055818 0.000283188 0.000026334 3 6 -0.000025768 0.000007435 0.000023877 4 1 0.000191741 -0.000194451 0.000081011 5 1 -0.000073308 -0.000233310 -0.000125731 6 1 0.000198240 -0.000127116 0.000101028 7 1 -0.000039283 0.000107897 0.000015159 8 1 0.000000406 -0.000037252 -0.000004715 9 1 -0.000018819 0.000059662 -0.000068003 10 1 -0.000095531 0.000111689 0.000009752 11 6 0.000043482 0.000056425 0.000007177 12 1 0.000029955 0.000070669 0.000016002 13 1 0.000035001 0.000065304 0.000047929 14 1 -0.000176922 -0.000319807 -0.000116255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319807 RMS 0.000113566 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0754011755 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 134.0754011755 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 6095002. SCF Done: E(RB+HF-LYP) = -158.458946273 A.U. after 8 cycles Convg = 0.2627D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5680888. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 7.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 43.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18423 -10.16882 -10.16881 -10.16880 -0.79464 Alpha occ. eigenvalues -- -0.67654 -0.67653 -0.55464 -0.45659 -0.42490 Alpha occ. eigenvalues -- -0.42483 -0.37939 -0.37933 -0.35886 -0.32225 Alpha occ. eigenvalues -- -0.32223 -0.31749 Alpha virt. eigenvalues -- 0.08628 0.13585 0.15456 0.15460 0.15804 Alpha virt. eigenvalues -- 0.15806 0.17861 0.19574 0.19579 0.22721 Alpha virt. eigenvalues -- 0.22730 0.25975 0.25985 0.51284 0.51295 Alpha virt. eigenvalues -- 0.52244 0.53941 0.53947 0.64098 0.71810 Alpha virt. eigenvalues -- 0.72261 0.72265 0.73963 0.73981 0.86899 Alpha virt. eigenvalues -- 0.87881 0.89610 0.89619 0.89902 0.91623 Alpha virt. eigenvalues -- 0.94002 0.94010 0.96779 0.98736 0.98743 Alpha virt. eigenvalues -- 1.01639 1.42693 1.42747 1.44716 1.44765 Alpha virt. eigenvalues -- 1.65017 1.73147 1.79351 1.79356 1.95106 Alpha virt. eigenvalues -- 1.95138 2.00973 2.08376 2.08403 2.13594 Alpha virt. eigenvalues -- 2.24048 2.24629 2.24634 2.27047 2.48430 Alpha virt. eigenvalues -- 2.50885 2.50892 2.70241 2.70250 4.14859 Alpha virt. eigenvalues -- 4.29014 4.29015 4.55765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.099282 0.387853 -0.054267 -0.003623 0.371344 0.371337 2 C 0.387853 4.794131 0.387887 -0.029537 -0.029508 -0.029551 3 C -0.054267 0.387887 5.099398 0.371332 0.005194 -0.003630 4 H -0.003623 -0.029537 0.371332 0.577216 -0.000044 0.003991 5 H 0.371344 -0.029508 0.005194 -0.000044 0.577239 -0.029897 6 H 0.371337 -0.029551 -0.003630 0.003991 -0.029897 0.577296 7 H 0.369314 -0.035044 -0.005811 -0.000243 -0.032430 -0.032418 8 H -0.046748 0.386073 -0.046759 -0.003393 -0.003414 -0.003380 9 H -0.005812 -0.035081 0.369325 -0.032423 -0.000046 -0.000242 10 H 0.005197 -0.029536 0.371337 -0.029861 -0.000184 -0.000043 11 C -0.054242 0.387868 -0.054274 0.005198 -0.003584 0.005195 12 H 0.005195 -0.029553 -0.003634 -0.000043 -0.000045 -0.000184 13 H -0.005859 -0.035042 -0.005814 -0.000047 -0.000243 -0.000045 14 H -0.003584 -0.029514 0.005196 -0.000184 0.003960 -0.000045 7 8 9 10 11 12 1 C 0.369314 -0.046748 -0.005812 0.005197 -0.054242 0.005195 2 C -0.035044 0.386073 -0.035081 -0.029536 0.387868 -0.029553 3 C -0.005811 -0.046759 0.369325 0.371337 -0.054274 -0.003634 4 H -0.000243 -0.003393 -0.032423 -0.029861 0.005198 -0.000043 5 H -0.032430 -0.003414 -0.000046 -0.000184 -0.003584 -0.000045 6 H -0.032418 -0.003380 -0.000242 -0.000043 0.005195 -0.000184 7 H 0.598077 0.005914 0.005189 -0.000047 -0.005857 -0.000045 8 H 0.005914 0.624286 0.005916 -0.003407 -0.046762 -0.003377 9 H 0.005189 0.005916 0.598065 -0.032410 -0.005825 -0.000242 10 H -0.000047 -0.003407 -0.032410 0.577197 -0.003623 0.003992 11 C -0.005857 -0.046762 -0.005825 -0.003623 5.099368 0.371340 12 H -0.000045 -0.003377 -0.000242 0.003992 0.371340 0.577272 13 H 0.005224 0.005915 0.005196 -0.000243 0.369302 -0.032425 14 H -0.000243 -0.003420 -0.000046 -0.000044 0.371343 -0.029883 13 14 1 C -0.005859 -0.003584 2 C -0.035042 -0.029514 3 C -0.005814 0.005196 4 H -0.000047 -0.000184 5 H -0.000243 0.003960 6 H -0.000045 -0.000045 7 H 0.005224 -0.000243 8 H 0.005915 -0.003420 9 H 0.005196 -0.000046 10 H -0.000243 -0.000044 11 C 0.369302 0.371343 12 H -0.032425 -0.029883 13 H 0.598085 -0.032424 14 H -0.032424 0.577204 Mulliken atomic charges: 1 1 C -0.435386 2 C -0.061446 3 C -0.435479 4 H 0.141661 5 H 0.141659 6 H 0.141616 7 H 0.128420 8 H 0.132556 9 H 0.128436 10 H 0.141673 11 C -0.435445 12 H 0.141631 13 H 0.128420 14 H 0.141683 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023691 2 C 0.071110 3 C -0.023709 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.023710 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.075699 2 C 0.157415 3 C 0.075619 4 H -0.033408 5 H -0.033437 6 H -0.033473 7 H -0.035699 8 H -0.076732 9 H -0.035658 10 H -0.033389 11 C 0.075642 12 H -0.033426 13 H -0.035722 14 H -0.033431 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.026910 2 C 0.080683 3 C -0.026837 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.026936 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 355.6521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2812 Tot= 0.2812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4343 YY= -28.4350 ZZ= -28.0181 XY= -0.0001 XZ= -0.0004 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1385 YY= -0.1392 ZZ= 0.2777 XY= -0.0001 XZ= -0.0004 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6222 YYY= -0.4974 ZZZ= 0.2694 XYY= -1.6231 XXY= 0.4980 XXZ= -1.3808 XZZ= -0.0007 YZZ= -0.0030 YYZ= -1.3827 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.3882 YYYY= -212.3504 ZZZZ= -63.4341 XXXY= 0.0059 XXXZ= -0.5814 YYYX= -0.0117 YYYZ= 0.1848 ZZZX= -0.0013 ZZZY= -0.0025 XXYY= -70.7924 XXZZ= -47.0420 YYZZ= -47.0257 XXYZ= -0.1789 YYXZ= 0.5822 ZZXY= 0.0065 N-N= 1.340754011755D+02 E-N=-6.335104792785D+02 KE= 1.568053600338D+02 Exact polarizability: 45.364 -0.001 45.362 0.000 0.000 40.860 Approx polarizability: 56.830 -0.002 56.827 -0.001 -0.001 57.747 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067312 0.000005028 -0.000273901 2 6 -0.000050056 -0.000042280 -0.000216311 3 6 0.000030201 0.000009393 -0.000252361 4 1 0.000083586 -0.000038479 -0.000069209 5 1 0.000093302 0.000108066 -0.000061061 6 1 0.000070083 -0.000094941 -0.000065084 7 1 0.000004690 0.000006451 0.000336442 8 1 -0.000000787 0.000006247 0.000373400 9 1 -0.000011637 -0.000033898 0.000328540 10 1 -0.000088776 0.000078145 -0.000046223 11 6 0.000023741 -0.000067774 -0.000240970 12 1 -0.000115970 -0.000041916 -0.000066465 13 1 -0.000013879 0.000029504 0.000314506 14 1 0.000042814 0.000076452 -0.000061303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373400 RMS 0.000140001 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0754011755 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 134.0754011755 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 6095002. SCF Done: E(RB+HF-LYP) = -158.458819478 A.U. after 8 cycles Convg = 0.2704D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 5680888. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 43.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18570 -10.16829 -10.16828 -10.16827 -0.79500 Alpha occ. eigenvalues -- -0.67614 -0.67613 -0.55493 -0.45701 -0.42493 Alpha occ. eigenvalues -- -0.42485 -0.37794 -0.37789 -0.35899 -0.32257 Alpha occ. eigenvalues -- -0.32255 -0.31786 Alpha virt. eigenvalues -- 0.08558 0.13848 0.15388 0.15394 0.15913 Alpha virt. eigenvalues -- 0.15914 0.17361 0.19790 0.19794 0.22573 Alpha virt. eigenvalues -- 0.22804 0.26010 0.26021 0.51366 0.51378 Alpha virt. eigenvalues -- 0.52242 0.53900 0.53906 0.64101 0.71801 Alpha virt. eigenvalues -- 0.72170 0.72175 0.73900 0.73917 0.86973 Alpha virt. eigenvalues -- 0.87643 0.89750 0.89758 0.89947 0.91867 Alpha virt. eigenvalues -- 0.94077 0.94085 0.96621 0.98821 0.98827 Alpha virt. eigenvalues -- 1.01518 1.42746 1.42800 1.44729 1.44778 Alpha virt. eigenvalues -- 1.64860 1.73188 1.79324 1.79328 1.95094 Alpha virt. eigenvalues -- 1.95126 2.00940 2.08381 2.08408 2.13595 Alpha virt. eigenvalues -- 2.24118 2.24681 2.24686 2.27078 2.48350 Alpha virt. eigenvalues -- 2.50882 2.50888 2.70197 2.70206 4.14855 Alpha virt. eigenvalues -- 4.29068 4.29068 4.55667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097949 0.388372 -0.054203 -0.003799 0.369553 0.369560 2 C 0.388372 4.797157 0.388403 -0.030017 -0.029989 -0.030031 3 C -0.054203 0.388403 5.098065 0.369550 0.005239 -0.003805 4 H -0.003799 -0.030017 0.369550 0.585614 -0.000046 0.004052 5 H 0.369553 -0.029989 0.005239 -0.000046 0.585682 -0.031203 6 H 0.369560 -0.030031 -0.003805 0.004052 -0.031203 0.585670 7 H 0.374435 -0.034157 -0.005491 -0.000238 -0.031246 -0.031229 8 H -0.048300 0.380966 -0.048313 -0.003447 -0.003469 -0.003433 9 H -0.005492 -0.034193 0.374446 -0.031235 -0.000040 -0.000238 10 H 0.005242 -0.030016 0.369550 -0.031168 -0.000189 -0.000046 11 C -0.054184 0.388389 -0.054211 0.005243 -0.003759 0.005240 12 H 0.005240 -0.030032 -0.003809 -0.000045 -0.000047 -0.000189 13 H -0.005535 -0.034156 -0.005494 -0.000040 -0.000238 -0.000038 14 H -0.003759 -0.029995 0.005242 -0.000189 0.004021 -0.000047 7 8 9 10 11 12 1 C 0.374435 -0.048300 -0.005492 0.005242 -0.054184 0.005240 2 C -0.034157 0.380966 -0.034193 -0.030016 0.388389 -0.030032 3 C -0.005491 -0.048313 0.374446 0.369550 -0.054211 -0.003809 4 H -0.000238 -0.003447 -0.031235 -0.031168 0.005243 -0.000045 5 H -0.031246 -0.003469 -0.000040 -0.000189 -0.003759 -0.000047 6 H -0.031229 -0.003433 -0.000238 -0.000046 0.005240 -0.000189 7 H 0.571985 0.005917 0.004853 -0.000040 -0.005534 -0.000039 8 H 0.005917 0.653758 0.005919 -0.003461 -0.048314 -0.003430 9 H 0.004853 0.005919 0.571972 -0.031223 -0.005504 -0.000238 10 H -0.000040 -0.003461 -0.031223 0.585623 -0.003799 0.004053 11 C -0.005534 -0.048314 -0.005504 -0.003799 5.098032 0.369566 12 H -0.000039 -0.003430 -0.000238 0.004053 0.369566 0.585635 13 H 0.004887 0.005918 0.004860 -0.000238 0.374424 -0.031235 14 H -0.000239 -0.003475 -0.000039 -0.000046 0.369550 -0.031189 13 14 1 C -0.005535 -0.003759 2 C -0.034156 -0.029995 3 C -0.005494 0.005242 4 H -0.000040 -0.000189 5 H -0.000238 0.004021 6 H -0.000038 -0.000047 7 H 0.004887 -0.000239 8 H 0.005918 -0.003475 9 H 0.004860 -0.000039 10 H -0.000238 -0.000046 11 C 0.374424 0.369550 12 H -0.031235 -0.031189 13 H 0.571994 -0.031240 14 H -0.031240 0.585656 Mulliken atomic charges: 1 1 C -0.435079 2 C -0.060700 3 C -0.435166 4 H 0.135766 5 H 0.135732 6 H 0.135737 7 H 0.146133 8 H 0.113163 9 H 0.146151 10 H 0.135758 11 C -0.435138 12 H 0.135759 13 H 0.146133 14 H 0.135750 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017476 2 C 0.052463 3 C -0.017491 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.017496 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.073427 2 C 0.165555 3 C 0.073352 4 H -0.037698 5 H -0.037751 6 H -0.037752 7 H -0.021947 8 H -0.093538 9 H -0.021906 10 H -0.037694 11 C 0.073370 12 H -0.037698 13 H -0.021970 14 H -0.037750 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024022 2 C 0.072016 3 C -0.023945 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.024048 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 355.6596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1104 Tot= 0.1104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4888 YY= -28.4896 ZZ= -27.9192 XY= -0.0002 XZ= -0.0004 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1896 YY= -0.1904 ZZ= 0.3800 XY= -0.0002 XZ= -0.0004 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5371 YYY= -0.4707 ZZZ= 1.4331 XYY= -1.5378 XXY= 0.4718 XXZ= -0.8059 XZZ= -0.0008 YZZ= -0.0033 YYZ= -0.8071 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -213.0387 YYYY= -213.0026 ZZZZ= -63.0792 XXXY= 0.0046 XXXZ= -0.8338 YYYX= -0.0118 YYYZ= 0.2606 ZZZX= -0.0015 ZZZY= -0.0034 XXYY= -71.0095 XXZZ= -46.7486 YYZZ= -46.7318 XXYZ= -0.2564 YYXZ= 0.8340 ZZXY= 0.0068 N-N= 1.340754011755D+02 E-N=-6.335137582045D+02 KE= 1.568059400496D+02 Exact polarizability: 45.463 0.000 45.462 0.000 0.000 40.674 Approx polarizability: 56.954 -0.001 56.951 -0.001 -0.001 57.448 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049228 0.000016970 0.000222236 2 6 -0.000050550 -0.000042849 0.000305530 3 6 -0.000018239 -0.000097832 0.000243720 4 1 -0.000093837 0.000101937 0.000044226 5 1 0.000059980 -0.000116816 0.000051335 6 1 -0.000006142 0.000117677 0.000048843 7 1 -0.000072613 0.000000134 -0.000297132 8 1 -0.000000582 0.000006447 -0.000415499 9 1 0.000019973 0.000037267 -0.000304722 10 1 0.000134435 0.000037943 0.000066588 11 6 -0.000044437 0.000027993 0.000255142 12 1 0.000093730 0.000041317 0.000047549 13 1 0.000032861 -0.000032631 -0.000318931 14 1 -0.000103808 -0.000097556 0.000051116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415499 RMS 0.000143813 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.5979935137D-04 Isotropic polarizability= 43.86 Bohr**3. 1 2 3 1 0.454149D+02 2 -0.358502D-03 0.454134D+02 3 -0.103161D-03 0.337724D-03 0.407658D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.9296110957D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 5.9218813181D-04 Max difference in off-diagonal hyperpolarizabilities= 3.0262344463D-03 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.365693D+02 K= 2 block: 1 2 1 0.112533D+02 2 -0.365424D+02 -0.111108D+02 K= 3 block: 1 2 3 1 -0.262666D+02 2 -0.528283D-01 -0.263404D+02 3 -0.394365D-01 -0.146432D+00 0.492037D+02 Full mass-weighted force constant matrix: Low frequencies --- -23.9849 0.0004 0.0006 0.0012 7.9541 16.7248 Low frequencies --- 216.2849 258.8214 263.6756 Diagonal vibrational polarizability: 0.5442331 0.5448712 0.6458287 Diagonal vibrational hyperpolarizability: -5.8395474 1.7859321 -6.7511509 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 -- 216.2792 258.8176 263.6500 Red. masses -- 1.0126 1.0625 1.0623 Frc consts -- 0.0279 0.0419 0.0435 IR Inten -- 0.0001 0.0162 0.0162 Raman Activ -- 0.0001 0.0164 0.0143 Depolar (P) -- 0.7266 0.7500 0.7497 Depolar (U) -- 0.8417 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.02 0.02 -0.02 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 -0.02 0.00 0.03 0.00 -0.02 0.04 4 1 -0.17 -0.01 0.29 0.19 0.01 -0.29 -0.10 0.00 0.25 5 1 0.10 -0.15 0.28 0.11 -0.17 0.38 0.05 -0.09 0.10 6 1 -0.07 -0.16 -0.29 -0.07 -0.18 -0.30 -0.04 -0.09 -0.24 7 1 -0.04 0.36 0.00 0.00 0.43 0.03 -0.09 0.21 -0.05 8 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 9 1 0.33 -0.15 0.00 -0.40 0.14 0.03 0.19 -0.16 0.05 10 1 -0.11 0.14 -0.28 0.12 -0.15 0.37 -0.07 0.08 -0.12 11 6 -0.01 -0.01 0.00 0.01 -0.02 -0.05 0.01 0.01 0.00 12 1 0.07 0.14 0.26 0.00 -0.01 -0.09 -0.11 -0.21 -0.40 13 1 -0.26 -0.19 0.00 0.05 -0.06 -0.05 0.41 0.30 0.00 14 1 0.16 0.02 -0.26 -0.01 0.00 -0.07 -0.23 -0.04 0.40 4 5 6 A A A Frequencies -- 364.2870 368.0894 433.2680 Red. masses -- 2.0765 2.0695 1.9340 Frc consts -- 0.1624 0.1652 0.2139 IR Inten -- 0.0034 0.0036 0.2782 Raman Activ -- 0.1610 0.1620 0.4700 Depolar (P) -- 0.7499 0.7500 0.0600 Depolar (U) -- 0.8571 0.8571 0.1132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.00 0.14 0.02 0.01 -0.11 -0.01 -0.04 2 6 0.01 -0.12 0.00 0.12 0.01 0.00 0.00 0.00 0.22 3 6 -0.13 -0.08 0.01 -0.12 0.13 -0.01 0.04 0.09 -0.04 4 1 -0.27 -0.16 0.04 -0.39 -0.05 -0.01 0.01 0.00 -0.21 5 1 -0.34 0.34 0.00 0.12 0.02 0.04 0.00 0.01 -0.21 6 1 0.26 0.40 0.00 0.13 0.02 0.04 0.00 0.00 -0.21 7 1 -0.02 0.23 0.00 0.19 0.02 0.02 -0.44 -0.04 -0.06 8 1 0.01 -0.14 0.00 0.14 0.01 0.00 0.00 0.00 0.21 9 1 -0.17 -0.12 0.02 -0.12 0.16 -0.01 0.18 0.41 -0.06 10 1 -0.15 0.11 0.04 -0.17 0.44 -0.04 -0.01 0.00 -0.21 11 6 0.15 -0.04 -0.01 -0.09 -0.15 -0.01 0.06 -0.08 -0.04 12 1 0.12 0.15 -0.04 -0.07 -0.45 -0.03 0.00 0.00 -0.22 13 1 0.20 -0.06 -0.01 -0.09 -0.19 -0.01 0.26 -0.36 -0.06 14 1 0.31 -0.10 -0.03 -0.37 -0.03 -0.02 0.00 0.00 -0.21 7 8 9 A A A Frequencies -- 802.3870 933.5017 934.2958 Red. masses -- 2.8152 1.2319 1.2302 Frc consts -- 1.0679 0.6325 0.6327 IR Inten -- 0.5629 1.2958 1.2867 Raman Activ -- 9.9558 1.6743 1.6523 Depolar (P) -- 0.1432 0.7500 0.7500 Depolar (U) -- 0.2505 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.02 -0.03 0.01 -0.05 0.00 -0.02 0.00 0.09 2 6 0.00 0.00 0.17 0.00 -0.06 0.00 0.06 0.01 0.00 3 6 -0.09 -0.19 -0.03 0.03 0.01 0.08 0.03 -0.03 -0.04 4 1 -0.13 -0.29 -0.18 -0.09 -0.20 -0.23 -0.12 -0.09 0.05 5 1 0.31 0.04 -0.18 -0.23 0.04 0.07 0.12 0.05 -0.23 6 1 0.31 0.03 -0.18 0.21 0.08 -0.06 0.14 -0.02 -0.23 7 1 -0.04 0.00 -0.04 0.01 0.10 0.00 -0.55 -0.05 0.06 8 1 0.00 0.00 0.16 -0.03 0.34 0.00 -0.34 -0.02 0.00 9 1 0.02 0.04 -0.04 0.16 0.47 0.05 -0.19 -0.20 -0.03 10 1 -0.13 -0.29 -0.18 -0.06 0.02 -0.17 0.07 0.24 0.16 11 6 -0.12 0.17 -0.03 -0.03 0.00 -0.08 0.03 0.03 -0.05 12 1 -0.19 0.25 -0.18 0.05 0.04 0.16 0.12 -0.23 0.18 13 1 0.02 -0.03 -0.04 -0.23 0.42 -0.05 -0.24 0.19 -0.03 14 1 -0.18 0.26 -0.18 0.14 -0.18 0.23 -0.13 0.05 0.07 10 11 12 A A A Frequencies -- 968.0892 981.9319 982.7451 Red. masses -- 1.2010 1.7511 1.7510 Frc consts -- 0.6632 0.9948 0.9964 IR Inten -- 0.0000 0.0353 0.0351 Raman Activ -- 0.0044 7.3357 7.3504 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.01 0.09 0.00 0.15 0.01 0.00 2 6 0.00 0.00 0.00 -0.03 0.14 0.00 -0.14 -0.03 0.00 3 6 0.07 -0.03 0.00 -0.10 -0.09 0.00 -0.03 0.11 0.00 4 1 -0.25 -0.29 -0.08 0.05 -0.04 -0.12 0.22 0.36 0.18 5 1 0.37 -0.08 -0.08 0.37 -0.05 -0.10 0.22 0.05 -0.20 6 1 -0.35 -0.15 0.08 -0.30 -0.12 0.06 0.29 0.02 -0.21 7 1 0.01 -0.16 0.00 0.00 -0.11 0.00 -0.14 0.00 -0.02 8 1 0.00 -0.01 0.00 -0.09 0.42 0.00 -0.43 -0.09 0.00 9 1 -0.15 0.06 0.00 0.10 0.08 -0.02 0.04 -0.11 0.01 10 1 0.05 0.39 0.09 -0.14 -0.37 -0.21 0.03 -0.13 0.06 11 6 -0.06 -0.04 0.00 0.11 -0.10 0.00 -0.03 -0.10 0.00 12 1 -0.13 0.36 -0.09 0.20 -0.30 0.21 -0.05 0.22 0.01 13 1 0.13 0.09 0.00 -0.10 0.08 0.02 0.05 0.10 0.01 14 1 0.30 -0.22 0.08 0.03 -0.12 0.16 0.30 -0.29 0.15 13 14 15 A A A Frequencies -- 1204.6900 1205.0216 1225.0547 Red. masses -- 1.7156 1.7138 1.9105 Frc consts -- 1.4670 1.4663 1.6893 IR Inten -- 2.3735 2.3888 0.2955 Raman Activ -- 4.8775 4.9037 0.9153 Depolar (P) -- 0.7500 0.7500 0.3484 Depolar (U) -- 0.8571 0.8571 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 -0.02 -0.04 -0.04 0.08 -0.01 0.00 -0.11 2 6 -0.07 0.17 0.00 0.17 0.07 0.00 0.00 0.00 0.22 3 6 0.06 -0.06 -0.05 -0.08 0.00 -0.06 0.01 0.01 -0.11 4 1 -0.20 -0.21 -0.01 0.14 0.19 0.07 -0.03 0.12 0.21 5 1 -0.34 0.05 0.06 -0.13 0.04 -0.03 -0.09 -0.08 0.21 6 1 0.34 0.13 -0.04 0.09 0.01 -0.06 -0.10 0.06 0.21 7 1 0.07 0.21 -0.02 -0.30 0.03 0.06 0.41 0.04 -0.07 8 1 -0.21 0.50 0.00 0.50 0.21 0.00 0.00 0.00 0.22 9 1 -0.23 -0.13 -0.05 0.04 -0.26 -0.05 -0.17 -0.37 -0.07 10 1 0.06 0.25 0.07 -0.03 -0.27 0.00 0.11 0.05 0.21 11 6 0.01 -0.05 0.08 -0.09 -0.05 -0.02 0.01 -0.01 -0.11 12 1 -0.04 0.05 -0.05 -0.13 0.35 -0.04 0.11 -0.03 0.21 13 1 0.21 -0.21 0.06 0.13 0.18 -0.01 -0.24 0.33 -0.07 14 1 0.10 -0.05 -0.03 0.27 -0.23 0.06 -0.01 -0.12 0.21 16 17 18 A A A Frequencies -- 1376.4853 1377.2246 1429.2782 Red. masses -- 1.3975 1.3948 1.2621 Frc consts -- 1.5600 1.5587 1.5191 IR Inten -- 4.8384 4.8412 4.3529 Raman Activ -- 6.9451 6.9102 3.8885 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 -0.03 -0.05 -0.02 0.01 0.00 2 6 0.12 -0.12 0.00 0.12 0.11 0.00 0.01 -0.04 0.00 3 6 -0.03 0.02 -0.02 -0.02 -0.01 0.06 0.03 0.09 0.02 4 1 0.08 0.11 0.02 -0.02 -0.11 -0.16 -0.23 -0.19 -0.17 5 1 -0.02 -0.04 0.13 -0.17 -0.01 0.10 0.08 -0.03 0.00 6 1 -0.16 -0.03 0.07 -0.06 0.03 0.15 0.04 0.02 -0.06 7 1 0.04 -0.10 -0.03 0.02 0.09 -0.04 0.08 -0.06 0.01 8 1 -0.61 0.62 0.00 -0.62 -0.61 0.00 -0.03 0.12 0.00 9 1 0.11 -0.07 -0.02 0.06 0.01 0.05 -0.11 -0.36 0.03 10 1 0.02 -0.04 0.09 -0.07 -0.15 -0.13 0.01 -0.33 -0.14 11 6 -0.01 0.01 0.06 -0.03 -0.02 -0.01 -0.06 0.09 -0.03 12 1 -0.10 0.12 -0.15 -0.01 0.07 0.06 0.06 -0.38 0.17 13 1 0.04 -0.02 0.05 0.11 0.08 -0.01 0.24 -0.37 -0.04 14 1 -0.06 0.12 -0.16 0.09 -0.07 -0.01 0.32 -0.17 0.20 19 20 21 A A A Frequencies -- 1429.9982 1457.6637 1513.3161 Red. masses -- 1.2602 1.2303 1.0492 Frc consts -- 1.5183 1.5402 1.4157 IR Inten -- 4.2884 2.2047 0.0078 Raman Activ -- 3.8807 1.5673 0.0224 Depolar (P) -- 0.7500 0.5733 0.7498 Depolar (U) -- 0.8571 0.7288 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.03 0.08 0.01 -0.03 0.00 0.04 0.00 2 6 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.04 0.06 0.02 -0.03 -0.07 -0.03 0.03 -0.01 0.00 4 1 -0.21 -0.17 -0.11 0.20 0.18 0.18 -0.01 0.09 0.28 5 1 -0.37 0.14 0.20 -0.27 0.09 0.17 -0.10 -0.03 0.25 6 1 -0.34 -0.21 0.19 -0.24 -0.14 0.17 0.08 -0.04 -0.27 7 1 -0.47 -0.05 -0.04 -0.33 -0.03 -0.04 0.05 -0.41 0.00 8 1 0.11 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.17 -0.25 0.03 0.14 0.30 -0.04 -0.39 0.18 0.00 10 1 0.01 -0.24 -0.15 0.01 0.27 0.18 -0.06 -0.08 -0.26 11 6 0.03 -0.03 0.01 -0.05 0.06 -0.03 -0.03 -0.02 0.00 12 1 -0.02 0.13 -0.10 0.06 -0.27 0.17 0.07 -0.05 0.25 13 1 -0.16 0.10 0.02 0.20 -0.27 -0.04 0.33 0.24 0.00 14 1 -0.15 0.08 -0.05 0.23 -0.14 0.18 -0.02 0.09 -0.26 22 23 24 A A A Frequencies -- 1519.1588 1519.7334 1537.7432 Red. masses -- 1.0418 1.0417 1.0581 Frc consts -- 1.4166 1.4176 1.4742 IR Inten -- 0.4003 0.3794 2.7690 Raman Activ -- 36.5273 36.7239 10.3662 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.01 0.00 -0.04 0.00 -0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 3 6 0.01 0.00 -0.03 0.00 -0.01 0.03 0.03 -0.01 0.00 4 1 -0.23 -0.04 0.27 0.30 0.11 -0.19 0.05 0.15 0.31 5 1 0.14 -0.10 0.05 0.25 -0.26 0.35 0.07 0.08 -0.34 6 1 0.06 0.14 0.21 0.22 0.30 0.27 -0.15 -0.03 0.22 7 1 -0.13 0.12 -0.01 -0.28 -0.09 -0.04 0.03 0.43 0.01 8 1 0.02 -0.04 0.00 0.04 0.03 0.00 -0.07 0.06 0.00 9 1 -0.02 0.21 -0.02 -0.19 -0.17 0.03 -0.48 0.18 0.01 10 1 0.09 -0.24 0.14 -0.15 0.26 -0.33 -0.10 -0.09 -0.36 11 6 -0.01 0.01 0.04 0.01 0.01 0.00 0.00 0.01 -0.01 12 1 -0.09 -0.38 -0.32 -0.04 -0.03 -0.11 -0.01 0.09 0.01 13 1 -0.16 0.25 0.04 -0.12 -0.05 0.00 -0.04 -0.14 -0.01 14 1 0.39 -0.02 -0.33 0.06 -0.03 0.04 -0.06 -0.02 0.15 25 26 27 A A A Frequencies -- 1538.2600 1544.7202 3012.7687 Red. masses -- 1.0579 1.0444 1.0837 Frc consts -- 1.4748 1.4682 5.7954 IR Inten -- 2.7610 13.6235 18.2784 Raman Activ -- 10.4610 0.1792 128.7919 Depolar (P) -- 0.7500 0.3066 0.4010 Depolar (U) -- 0.8571 0.4693 0.5725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.01 0.00 0.02 0.00 0.00 0.01 2 6 0.03 0.03 0.00 0.00 0.00 0.03 0.00 0.00 -0.08 3 6 0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.01 4 1 -0.06 0.03 0.19 0.29 0.09 -0.23 -0.02 0.03 -0.01 5 1 -0.13 0.01 0.17 -0.21 0.20 -0.22 -0.01 -0.04 -0.01 6 1 0.06 -0.06 -0.29 -0.17 -0.23 -0.22 -0.02 0.03 -0.01 7 1 0.11 -0.34 0.01 0.22 0.02 0.02 0.00 0.00 -0.11 8 1 -0.06 -0.07 0.00 0.00 0.00 0.04 0.00 0.00 0.97 9 1 -0.12 0.16 -0.01 -0.09 -0.21 0.03 0.00 0.00 -0.11 10 1 0.00 -0.11 -0.04 -0.12 0.28 -0.22 0.04 0.00 -0.01 11 6 0.03 0.02 0.00 -0.01 0.01 0.02 0.00 0.00 0.01 12 1 -0.12 0.08 -0.38 -0.07 -0.30 -0.23 0.04 0.01 -0.01 13 1 -0.46 -0.31 0.00 -0.14 0.19 0.03 0.00 0.00 -0.11 14 1 0.07 -0.14 0.35 0.31 -0.03 -0.23 -0.02 -0.03 -0.01 28 29 30 A A A Frequencies -- 3033.1502 3033.5759 3041.1329 Red. masses -- 1.0355 1.0354 1.0365 Frc consts -- 5.6129 5.6138 5.6482 IR Inten -- 34.2349 34.7010 13.4405 Raman Activ -- 0.4682 0.5325 279.7585 Depolar (P) -- 0.6674 0.6765 0.0000 Depolar (U) -- 0.8006 0.8070 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.02 0.00 0.01 0.03 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.02 0.01 0.02 0.01 -0.01 -0.02 -0.01 4 1 0.20 -0.28 0.13 0.12 -0.17 0.08 -0.17 0.24 -0.11 5 1 -0.14 -0.32 -0.13 0.08 0.18 0.07 -0.12 -0.26 -0.10 6 1 -0.21 0.30 -0.13 0.11 -0.16 0.07 -0.17 0.23 -0.10 7 1 -0.01 0.00 0.48 0.01 0.00 -0.26 -0.01 0.00 0.36 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 9 1 -0.01 -0.01 -0.46 0.00 -0.01 -0.29 0.01 0.01 0.38 10 1 -0.33 -0.03 0.12 -0.22 -0.02 0.08 0.29 0.03 -0.11 11 6 0.00 0.00 0.00 -0.02 0.03 -0.02 -0.02 0.02 -0.01 12 1 -0.01 0.00 0.00 0.40 0.04 -0.15 0.29 0.03 -0.11 13 1 0.00 0.00 -0.01 0.01 -0.01 0.54 0.01 -0.01 0.38 14 1 0.01 0.02 0.01 -0.17 -0.37 -0.15 -0.12 -0.27 -0.11 31 32 33 A A A Frequencies -- 3095.6388 3096.1992 3104.5073 Red. masses -- 1.1014 1.1015 1.1033 Frc consts -- 6.2188 6.2215 6.2653 IR Inten -- 6.1696 6.1602 0.9820 Raman Activ -- 13.9989 13.9969 1.2349 Depolar (P) -- 0.7500 0.7496 0.6817 Depolar (U) -- 0.8571 0.8569 0.8107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.06 -0.01 -0.01 -0.03 0.01 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.06 0.01 0.01 -0.04 -0.05 0.02 0.01 4 1 -0.20 0.28 -0.11 0.09 -0.12 0.04 0.18 -0.26 0.12 5 1 0.12 0.27 0.09 0.09 0.21 0.08 0.17 0.36 0.15 6 1 0.21 -0.29 0.12 0.07 -0.10 0.03 -0.26 0.34 -0.16 7 1 -0.03 0.00 0.53 -0.01 0.00 0.29 0.00 -0.01 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 9 1 -0.01 -0.02 -0.50 0.01 0.01 0.31 -0.01 0.00 -0.04 10 1 0.28 0.02 -0.09 -0.24 -0.02 0.08 0.37 0.04 -0.14 11 6 0.01 0.00 0.00 -0.02 0.02 0.07 0.04 0.03 0.00 12 1 -0.05 0.00 0.02 0.35 0.04 -0.11 -0.37 -0.03 0.14 13 1 0.00 0.00 -0.01 -0.02 0.02 -0.60 0.01 0.01 -0.02 14 1 -0.02 -0.05 -0.02 -0.16 -0.34 -0.12 -0.15 -0.36 -0.14 34 35 36 A A A Frequencies -- 3105.6161 3108.5509 3108.9071 Red. masses -- 1.1004 1.1020 1.1020 Frc consts -- 6.2529 6.2741 6.2756 IR Inten -- 107.6833 61.9252 61.7700 Raman Activ -- 105.9381 108.0660 108.0873 Depolar (P) -- 0.5583 0.7500 0.7500 Depolar (U) -- 0.7166 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.05 -0.01 0.07 0.00 0.01 -0.03 0.01 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.05 -0.01 0.01 -0.01 0.07 -0.03 0.00 4 1 -0.17 0.23 -0.09 0.06 -0.09 0.04 -0.31 0.46 -0.20 5 1 -0.11 -0.25 -0.09 -0.21 -0.44 -0.18 0.07 0.15 0.06 6 1 -0.12 0.18 -0.07 0.27 -0.36 0.16 -0.14 0.19 -0.09 7 1 0.02 0.00 -0.41 0.00 0.01 -0.02 0.00 -0.01 -0.05 8 1 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.02 -0.42 0.00 0.00 0.06 0.02 -0.01 0.01 10 1 0.22 0.02 -0.07 0.02 0.00 -0.01 -0.56 -0.07 0.21 11 6 -0.01 0.01 0.05 0.05 0.04 0.00 0.03 0.02 -0.01 12 1 0.27 0.03 -0.09 -0.44 -0.03 0.16 -0.32 -0.02 0.12 13 1 -0.01 0.02 -0.42 0.01 0.01 -0.02 0.01 0.00 0.05 14 1 -0.10 -0.21 -0.07 -0.18 -0.44 -0.17 -0.09 -0.22 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 58.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 233.21678 233.26548 402.84780 X 0.99973 -0.02304 -0.00001 Y 0.02304 0.99973 -0.00001 Z 0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.37139 0.37131 0.21500 Rotational constants (GHZ): 7.73847 7.73686 4.47996 Zero-point vibrational energy 347669.1 (Joules/Mol) 83.09491 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.18 372.38 379.33 524.13 529.60 (Kelvin) 623.38 1154.45 1343.10 1344.24 1392.86 1412.78 1413.95 1733.28 1733.76 1762.58 1980.45 1981.52 2056.41 2057.45 2097.25 2177.32 2185.73 2186.55 2212.47 2213.21 2222.51 4334.70 4364.02 4364.63 4375.51 4453.93 4454.73 4466.69 4468.28 4472.51 4473.02 Zero-point correction= 0.132420 (Hartree/Particle) Thermal correction to Energy= 0.138099 Thermal correction to Enthalpy= 0.139043 Thermal correction to Gibbs Free Energy= 0.104807 Sum of electronic and zero-point Energies= -158.326390 Sum of electronic and thermal Energies= -158.320711 Sum of electronic and thermal Enthalpies= -158.319767 Sum of electronic and thermal Free Energies= -158.354003 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.658 20.019 72.056 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.098 Rotational 0.889 2.981 24.597 Vibrational 84.881 14.058 9.360 Vibration 1 0.645 1.816 1.990 Vibration 2 0.668 1.748 1.670 Vibration 3 0.670 1.740 1.637 Vibration 4 0.738 1.546 1.104 Vibration 5 0.741 1.538 1.088 Vibration 6 0.794 1.398 0.848 Q Log10(Q) Ln(Q) Total Bot 0.619662D-48 -48.207845 -111.002665 Total V=0 0.502434D+13 12.701079 29.245315 Vib (Bot) 0.672137D-60 -60.172542 -138.552399 Vib (Bot) 1 0.915992D+00 -0.038108 -0.087748 Vib (Bot) 2 0.750893D+00 -0.124422 -0.286491 Vib (Bot) 3 0.735373D+00 -0.133492 -0.307378 Vib (Bot) 4 0.501707D+00 -0.299550 -0.689739 Vib (Bot) 5 0.495250D+00 -0.305176 -0.702694 Vib (Bot) 6 0.401123D+00 -0.396723 -0.913488 Vib (V=0) 0.544981D+01 0.736381 1.695581 Vib (V=0) 1 0.154357D+01 0.188527 0.434099 Vib (V=0) 2 0.140213D+01 0.146789 0.337993 Vib (V=0) 3 0.138925D+01 0.142782 0.328767 Vib (V=0) 4 0.120831D+01 0.082180 0.189227 Vib (V=0) 5 0.120376D+01 0.080538 0.185446 Vib (V=0) 6 0.114101D+01 0.057291 0.131918 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173970D+08 7.240475 16.671811 Rotational 0.529934D+05 4.724222 10.877923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002815 0.000001714 -0.000021612 2 6 -0.000060716 -0.000027657 0.000027341 3 6 0.000000105 -0.000036252 0.000025870 4 1 0.000002149 0.000022369 -0.000024592 5 1 0.000073381 0.000000062 0.000023415 6 1 0.000033675 0.000008358 0.000000079 7 1 -0.000033103 0.000004057 -0.000006477 8 1 0.000001251 0.000003717 -0.000006529 9 1 0.000003985 0.000000613 0.000000029 10 1 0.000022563 0.000058288 -0.000009255 11 6 -0.000016640 -0.000011161 0.000019633 12 1 -0.000008850 -0.000004851 -0.000010316 13 1 0.000013146 -0.000007040 -0.000009294 14 1 -0.000028130 -0.000012217 -0.000008291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073381 RMS 0.000023624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098101 RMS 0.000027298 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. Eigenvalues --- 0.00220 0.00306 0.00317 0.03506 0.04269 Eigenvalues --- 0.04282 0.04707 0.04810 0.04819 0.04831 Eigenvalues --- 0.04839 0.04849 0.12053 0.12194 0.12404 Eigenvalues --- 0.12410 0.13023 0.14120 0.14888 0.14926 Eigenvalues --- 0.15583 0.18813 0.18833 0.28344 0.28355 Eigenvalues --- 0.30119 0.32789 0.33248 0.33264 0.33390 Eigenvalues --- 0.33508 0.33674 0.33682 0.34377 0.34388 Eigenvalues --- 0.345961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 72.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00134216 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90137 -0.00007 0.00000 -0.00017 -0.00017 2.90120 R2 2.07244 -0.00003 0.00000 -0.00008 -0.00008 2.07236 R3 2.07244 -0.00001 0.00000 -0.00005 -0.00005 2.07239 R4 2.07514 0.00001 0.00000 0.00003 0.00003 2.07518 R5 2.90124 0.00005 0.00000 0.00008 0.00008 2.90133 R6 2.07972 0.00000 0.00000 0.00003 0.00003 2.07975 R7 2.90136 0.00000 0.00000 -0.00002 -0.00002 2.90133 R8 2.07236 0.00003 0.00000 0.00011 0.00011 2.07247 R9 2.07512 0.00000 0.00000 -0.00001 -0.00001 2.07511 R10 2.07237 0.00002 0.00000 0.00007 0.00007 2.07245 R11 2.07243 -0.00001 0.00000 -0.00002 -0.00002 2.07241 R12 2.07516 -0.00002 0.00000 -0.00005 -0.00005 2.07511 R13 2.07240 0.00002 0.00000 0.00005 0.00005 2.07245 A1 1.94426 -0.00010 0.00000 -0.00076 -0.00076 1.94350 A2 1.94388 -0.00003 0.00000 -0.00017 -0.00017 1.94371 A3 1.93442 0.00006 0.00000 0.00050 0.00050 1.93492 A4 1.88176 0.00006 0.00000 0.00042 0.00042 1.88218 A5 1.87825 0.00001 0.00000 0.00001 0.00001 1.87827 A6 1.87836 -0.00001 0.00000 0.00003 0.00003 1.87839 A7 1.93920 -0.00001 0.00000 0.00007 0.00007 1.93927 A8 1.88131 0.00000 0.00000 -0.00031 -0.00031 1.88100 A9 1.93916 -0.00003 0.00000 -0.00003 -0.00003 1.93913 A10 1.88117 -0.00001 0.00000 -0.00008 -0.00008 1.88109 A11 1.93897 0.00005 0.00000 0.00045 0.00045 1.93942 A12 1.88118 -0.00001 0.00000 -0.00015 -0.00015 1.88103 A13 1.94392 -0.00001 0.00000 -0.00013 -0.00013 1.94379 A14 1.93448 -0.00001 0.00000 -0.00001 -0.00001 1.93447 A15 1.94355 0.00008 0.00000 0.00062 0.00062 1.94417 A16 1.87847 0.00000 0.00000 -0.00008 -0.00008 1.87839 A17 1.88204 -0.00004 0.00000 -0.00032 -0.00032 1.88172 A18 1.87851 -0.00003 0.00000 -0.00010 -0.00010 1.87840 A19 1.94398 -0.00001 0.00000 -0.00006 -0.00006 1.94392 A20 1.93441 0.00002 0.00000 0.00018 0.00018 1.93459 A21 1.94405 -0.00003 0.00000 -0.00027 -0.00027 1.94377 A22 1.87834 0.00000 0.00000 0.00003 0.00003 1.87838 A23 1.88187 0.00002 0.00000 0.00008 0.00008 1.88196 A24 1.87830 0.00000 0.00000 0.00004 0.00004 1.87834 D1 3.10654 -0.00001 0.00000 0.00156 0.00156 3.10809 D2 1.04906 0.00000 0.00000 0.00180 0.00180 1.05086 D3 -1.00840 0.00003 0.00000 0.00218 0.00218 -1.00622 D4 1.00487 -0.00001 0.00000 0.00167 0.00167 1.00653 D5 -1.05261 0.00001 0.00000 0.00190 0.00190 -1.05071 D6 -3.11007 0.00003 0.00000 0.00228 0.00228 -3.10779 D7 -1.08583 -0.00002 0.00000 0.00140 0.00140 -1.08443 D8 3.13988 -0.00001 0.00000 0.00164 0.00164 3.14152 D9 1.08242 0.00002 0.00000 0.00202 0.00202 1.08444 D10 -1.00609 0.00001 0.00000 0.00092 0.00092 -1.00517 D11 1.08482 -0.00001 0.00000 0.00072 0.00072 1.08554 D12 -3.10766 0.00001 0.00000 0.00099 0.00099 -3.10666 D13 1.05148 0.00000 0.00000 0.00054 0.00054 1.05202 D14 -3.14081 -0.00001 0.00000 0.00035 0.00035 -3.14046 D15 -1.05010 0.00000 0.00000 0.00062 0.00062 -1.04948 D16 3.10874 0.00001 0.00000 0.00057 0.00057 3.10931 D17 -1.08354 0.00000 0.00000 0.00038 0.00038 -1.08316 D18 1.00717 0.00001 0.00000 0.00065 0.00065 1.00782 D19 3.11051 -0.00002 0.00000 -0.00283 -0.00283 3.10768 D20 -1.08194 -0.00002 0.00000 -0.00271 -0.00271 -1.08465 D21 1.00878 -0.00002 0.00000 -0.00272 -0.00272 1.00606 D22 -1.00430 -0.00001 0.00000 -0.00243 -0.00243 -1.00672 D23 1.08644 -0.00001 0.00000 -0.00230 -0.00230 1.08413 D24 -3.10603 -0.00001 0.00000 -0.00231 -0.00231 -3.10834 D25 1.05297 0.00000 0.00000 -0.00236 -0.00236 1.05061 D26 -3.13948 0.00000 0.00000 -0.00223 -0.00223 3.14147 D27 -1.04876 0.00000 0.00000 -0.00224 -0.00224 -1.05100 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004622 0.001800 NO RMS Displacement 0.001342 0.001200 NO Predicted change in Energy=-3.081878D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H10|PCUSER|09-Dec-2010|0||#N GEOM= ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||Isobutane( (CH3)3CH)||0,1|C,-1.4184578955,-0.1750055273,-0.3225149264|C,0.1168303 468,-0.1690500922,-0.3114095302|C,0.6642621495,1.2652617208,-0.3228019 276|H,0.30250623,1.8243063074,-1.194139257|H,-1.8144281362,-1.19733801 5,-0.3502286582|H,-1.8139805802,0.3617616312,-1.1932403785|H,-1.817425 0797,0.3116278485,0.5774167972|H,0.4616836206,-0.6677457062,-1.2298717 19|H,0.3491139583,1.8107991865,0.576589384|H,1.7605516049,1.2741253639 ,-0.3495768884|C,0.6641158261,-0.9599035693,0.8853681142|H,1.760498035 9,-0.9851052083,0.8802749648|H,0.3464718519,-0.5043372496,1.832703813| H,0.304505933,-1.9959093502,0.8782215618||Version=x86-Win32-G03RevB.04 |State=1-A|HF=-158.4588101|RMSD=6.881e-010|RMSF=2.362e-005|Dipole=0.01 05109,-0.0152025,-0.0279634|DipoleDeriv=0.0238975,-0.0020678,-0.003884 ,-0.0207927,0.0852143,0.0228876,-0.0387621,0.0226109,0.1146962,0.16951 92,0.0049256,0.0089317,0.0048878,0.1659514,-0.0134617,0.00919,-0.01316 9,0.1487221,0.0699971,-0.0385178,-0.0198321,-0.0195094,0.0389445,0.011 6142,-0.0075328,0.0443995,0.1146414,0.032714,0.0424354,-0.0709792,0.01 97883,-0.0512562,0.0876927,-0.0543266,0.1101157,-0.0881869,-0.0204369, -0.0694801,0.0021765,-0.1043799,-0.1468741,-0.0073518,0.0064693,0.0003 803,0.0604624,-0.020292,0.0396855,-0.0569577,0.0624757,0.0014096,0.097 5037,-0.0837883,0.0897959,-0.0880139,0.0007509,0.0166198,0.0308471,0.0 453746,0.0108033,-0.0831779,0.0838734,-0.0832285,-0.0979726,-0.0415241 ,0.0263167,0.0485457,0.0262724,-0.0613245,-0.0701182,0.0485216,-0.0701 521,-0.1524516,0.029943,0.0344897,0.0670013,0.0056474,-0.0185098,-0.05 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Job cpu time: 0 days 0 hours 33 minutes 54.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 11:40:52 2010.