Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_TS_631_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop= full gfprint ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66684 1.30366 -0.18015 C -0.66977 1.30217 -0.1801 H 1.23203 2.15918 -0.54255 H -1.2369 2.15644 -0.54245 C -1.4022 0.09166 0.34272 H -1.35601 0.08924 1.44262 H -2.46618 0.127 0.08636 C -0.77607 -1.22099 -0.19052 H -1.13239 -1.37311 -1.21475 H -1.15903 -2.06378 0.39547 C 0.7788 -1.2193 -0.19041 H 1.1356 -1.37088 -1.21455 H 1.16351 -2.06112 0.39582 C 1.402 0.09482 0.34267 H 2.46588 0.13252 0.08626 H 1.35588 0.09236 1.44257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666839 1.303661 -0.180154 2 6 0 -0.669774 1.302171 -0.180101 3 1 0 1.232029 2.159185 -0.542546 4 1 0 -1.236896 2.156435 -0.542449 5 6 0 -1.402199 0.091663 0.342718 6 1 0 -1.356011 0.089238 1.442616 7 1 0 -2.466175 0.127002 0.086362 8 6 0 -0.776072 -1.220990 -0.190519 9 1 0 -1.132394 -1.373108 -1.214752 10 1 0 -1.159030 -2.063777 0.395471 11 6 0 0.778803 -1.219295 -0.190408 12 1 0 1.135601 -1.370884 -1.214554 13 1 0 1.163507 -2.061121 0.395824 14 6 0 1.402002 0.094815 0.342665 15 1 0 2.465884 0.132521 0.086256 16 1 0 1.355881 0.092360 1.442565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336614 0.000000 3 H 1.087515 2.117237 0.000000 4 H 2.117236 1.087516 2.468927 0.000000 5 C 2.454232 1.508349 3.463740 2.252583 0.000000 6 H 2.863587 2.139004 3.863095 2.868445 1.100870 7 H 3.357281 2.163118 4.266381 2.454614 1.094994 8 C 2.907914 2.525421 3.947401 3.426837 1.549011 9 H 3.387141 2.905450 4.303423 3.594522 2.155008 10 H 3.873600 3.449675 4.942717 4.323881 2.169755 11 C 2.525460 2.907967 3.426885 3.947471 2.599924 12 H 2.905669 3.387432 3.594757 4.303771 3.317313 13 H 3.449665 3.873544 4.323912 4.942678 3.349649 14 C 1.508348 2.454231 2.252579 3.463739 2.804203 15 H 2.163124 3.357287 2.454620 4.266389 3.876791 16 H 2.138982 2.863558 2.868409 3.863053 2.969288 6 7 8 9 10 6 H 0.000000 7 H 1.753087 0.000000 8 C 2.172592 2.179494 0.000000 9 H 3.041392 2.392112 1.095061 0.000000 10 H 2.402246 2.569764 1.095596 1.752299 0.000000 11 C 2.989391 3.524060 1.554876 2.173848 2.193536 12 H 3.924365 4.112035 2.173847 2.267996 2.887492 13 H 3.473872 4.249499 2.193533 2.887642 2.322539 14 C 2.969269 3.876793 2.599930 3.317154 3.349805 15 H 4.055671 4.932062 3.524042 4.111830 4.249628 16 H 2.711894 4.055687 2.989494 3.924340 3.474206 11 12 13 14 15 11 C 0.000000 12 H 1.095061 0.000000 13 H 1.095599 1.752291 0.000000 14 C 1.549009 2.155035 2.169739 0.000000 15 H 2.179493 2.392067 2.569841 1.094994 0.000000 16 H 2.172570 3.041363 2.402115 1.100869 1.753081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666870 1.303645 -0.180154 2 6 0 -0.669743 1.302187 -0.180101 3 1 0 1.232080 2.159156 -0.542546 4 1 0 -1.236845 2.156464 -0.542449 5 6 0 -1.402197 0.091696 0.342718 6 1 0 -1.356009 0.089270 1.442616 7 1 0 -2.466172 0.127060 0.086362 8 6 0 -0.776101 -1.220972 -0.190519 9 1 0 -1.132426 -1.373081 -1.214752 10 1 0 -1.159079 -2.063750 0.395471 11 6 0 0.778774 -1.219313 -0.190408 12 1 0 1.135569 -1.370911 -1.214554 13 1 0 1.163458 -2.061149 0.395824 14 6 0 1.402004 0.094782 0.342665 15 1 0 2.465887 0.132463 0.086256 16 1 0 1.355883 0.092328 1.442565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6233864 4.5533721 2.5892338 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.260201766865 2.463532411646 -0.340441680663 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 1.260201766865 2.463532411646 -0.340441680663 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 1.260201766865 2.463532411646 -0.340441680663 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.260201766865 2.463532411646 -0.340441680663 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.265630814684 2.460776464295 -0.340341525178 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 -1.265630814684 2.460776464295 -0.340341525178 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 -1.265630814684 2.460776464295 -0.340341525178 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.265630814684 2.460776464295 -0.340341525178 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 2.328294320244 4.080213208164 -1.025263313412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 2.328294320244 4.080213208164 -1.025263313412 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 2.328294320244 4.080213208164 -1.025263313412 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 -2.337297894006 4.075126818525 -1.025080009977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 -2.337297894006 4.075126818525 -1.025080009977 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 -2.337297894006 4.075126818525 -1.025080009977 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 -2.649767585058 0.173280601561 0.647643201891 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 42 - 45 -2.649767585058 0.173280601561 0.647643201891 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 46 - 49 -2.649767585058 0.173280601561 0.647643201891 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 -2.649767585058 0.173280601561 0.647643201891 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 -2.562485022850 0.168695951156 2.726149196000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 -2.562485022850 0.168695951156 2.726149196000 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 -2.562485022850 0.168695951156 2.726149196000 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 -4.660389256859 0.240109191475 0.163200569369 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 -4.660389256859 0.240109191475 0.163200569369 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 -4.660389256859 0.240109191475 0.163200569369 0.1100000000D+01 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 66 - 66 -1.466617704593 -2.307302062189 -0.360028692030 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 C8 Shell 26 SP 3 bf 67 - 70 -1.466617704593 -2.307302062189 -0.360028692030 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 C8 Shell 27 SP 1 bf 71 - 74 -1.466617704593 -2.307302062189 -0.360028692030 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 75 - 80 -1.466617704593 -2.307302062189 -0.360028692030 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 81 - 81 -2.139975498972 -2.594747494935 -2.295548558294 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 82 - 82 -2.139975498972 -2.594747494935 -2.295548558294 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 P 1 bf 83 - 85 -2.139975498972 -2.594747494935 -2.295548558294 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 86 - 86 -2.190341116097 -3.899921562455 0.747331924579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 87 - 87 -2.190341116097 -3.899921562455 0.747331924579 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 P 1 bf 88 - 90 -2.190341116097 -3.899921562455 0.747331924579 0.1100000000D+01 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 91 - 91 1.471670291219 -2.304168476963 -0.359818932429 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 36 SP 3 bf 92 - 95 1.471670291219 -2.304168476963 -0.359818932429 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 37 SP 1 bf 96 - 99 1.471670291219 -2.304168476963 -0.359818932429 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 100 - 105 1.471670291219 -2.304168476963 -0.359818932429 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 106 - 106 2.145914019992 -2.590646119973 -2.295174392520 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 107 - 107 2.145914019992 -2.590646119973 -2.295174392520 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 P 1 bf 108 - 110 2.145914019992 -2.590646119973 -2.295174392520 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 42 S 3 bf 111 - 111 2.198617864889 -3.895006263749 0.747998997904 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 43 S 1 bf 112 - 112 2.198617864889 -3.895006263749 0.747998997904 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 44 P 1 bf 113 - 115 2.198617864889 -3.895006263749 0.747998997904 0.1100000000D+01 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 116 - 116 2.649404465913 0.179111674773 0.647543046406 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 C14 Shell 46 SP 3 bf 117 - 120 2.649404465913 0.179111674773 0.647543046406 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 C14 Shell 47 SP 1 bf 121 - 124 2.649404465913 0.179111674773 0.647543046406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 125 - 130 2.649404465913 0.179111674773 0.647543046406 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 49 S 3 bf 131 - 131 4.659851768459 0.250318134399 0.163000258399 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 50 S 1 bf 132 - 132 4.659851768459 0.250318134399 0.163000258399 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 51 P 1 bf 133 - 135 4.659851768459 0.250318134399 0.163000258399 0.1100000000D+01 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 136 - 136 2.562248297228 0.174474458658 2.726052819967 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 53 S 1 bf 137 - 137 2.562248297228 0.174474458658 2.726052819967 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 54 P 1 bf 138 - 140 2.562248297228 0.174474458658 2.726052819967 0.1100000000D+01 0.1000000000D+01 There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0884683413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.89D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=50194461. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.653578148 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=50121329. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 6.05D+01 5.43D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 9.96D+00 1.12D+00. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 6.07D-02 4.51D-02. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 1.22D-04 1.65D-03. 48 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 8.53D-08 5.06D-05. 22 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 3.74D-11 9.25D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 2.28D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 59.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17975 -10.17974 -10.17779 -10.17761 -10.17315 Alpha occ. eigenvalues -- -10.17229 -0.82215 -0.73054 -0.73037 -0.61409 Alpha occ. eigenvalues -- -0.58687 -0.49470 -0.48608 -0.46473 -0.39568 Alpha occ. eigenvalues -- -0.39501 -0.39044 -0.37111 -0.36998 -0.31752 Alpha occ. eigenvalues -- -0.31245 -0.29634 -0.23390 Alpha virt. eigenvalues -- 0.02804 0.08810 0.11465 0.13087 0.14807 Alpha virt. eigenvalues -- 0.15048 0.16888 0.18647 0.19090 0.20904 Alpha virt. eigenvalues -- 0.21370 0.23340 0.24782 0.25035 0.31014 Alpha virt. eigenvalues -- 0.36633 0.41624 0.49679 0.51237 0.54387 Alpha virt. eigenvalues -- 0.56319 0.58046 0.61370 0.61855 0.62692 Alpha virt. eigenvalues -- 0.63502 0.65367 0.68903 0.70436 0.71447 Alpha virt. eigenvalues -- 0.76935 0.80673 0.83471 0.83619 0.83881 Alpha virt. eigenvalues -- 0.84289 0.85835 0.86860 0.90603 0.90639 Alpha virt. eigenvalues -- 0.91696 0.93130 0.95313 0.96207 1.10910 Alpha virt. eigenvalues -- 1.13234 1.14226 1.26469 1.33143 1.37342 Alpha virt. eigenvalues -- 1.42295 1.43600 1.51213 1.55397 1.63630 Alpha virt. eigenvalues -- 1.66301 1.69133 1.74891 1.78029 1.83033 Alpha virt. eigenvalues -- 1.84861 1.84985 1.90817 1.91114 1.94541 Alpha virt. eigenvalues -- 1.99669 2.00594 2.01542 2.07803 2.12877 Alpha virt. eigenvalues -- 2.15113 2.15354 2.21776 2.21903 2.28713 Alpha virt. eigenvalues -- 2.30576 2.33579 2.33762 2.36826 2.38567 Alpha virt. eigenvalues -- 2.40189 2.43729 2.47938 2.48075 2.50033 Alpha virt. eigenvalues -- 2.50524 2.54935 2.62434 2.64019 2.65564 Alpha virt. eigenvalues -- 2.71808 2.72297 2.75270 2.76930 2.80795 Alpha virt. eigenvalues -- 2.82454 2.87557 2.88598 2.96968 3.04060 Alpha virt. eigenvalues -- 3.16061 3.22024 3.26275 3.29602 3.30154 Alpha virt. eigenvalues -- 3.34394 3.43461 3.47901 3.48949 3.56378 Alpha virt. eigenvalues -- 3.67064 4.20393 4.32157 4.43435 4.55238 Alpha virt. eigenvalues -- 4.62736 4.81341 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17975 -10.17974 -10.17779 -10.17761 -10.17315 1 1 C 1S -0.01171 0.01319 -0.00158 0.00110 0.70194 2 2S -0.00041 0.00043 -0.00026 0.00021 0.03454 3 2PX 0.00011 -0.00003 0.00002 0.00004 0.00027 4 2PY -0.00004 0.00010 0.00010 -0.00008 -0.00010 5 2PZ -0.00001 -0.00006 0.00001 0.00004 0.00001 6 3S -0.00560 0.00291 0.00025 0.00008 -0.00676 7 3PX -0.00105 0.00072 -0.00005 0.00002 -0.00063 8 3PY 0.00370 -0.00120 -0.00027 0.00015 0.00075 9 3PZ -0.00140 0.00044 0.00002 -0.00003 -0.00027 10 4XX 0.00028 -0.00020 -0.00003 0.00008 -0.00659 11 4YY 0.00028 -0.00032 0.00000 -0.00002 -0.00669 12 4ZZ 0.00020 -0.00029 -0.00011 0.00007 -0.00678 13 4XY -0.00014 0.00012 -0.00003 -0.00004 0.00009 14 4XZ 0.00008 -0.00008 0.00006 -0.00005 -0.00005 15 4YZ -0.00004 0.00004 0.00003 -0.00003 -0.00007 16 2 C 1S 0.01190 0.01302 -0.00158 -0.00111 0.70150 17 2S 0.00041 0.00042 -0.00026 -0.00021 0.03452 18 2PX 0.00011 0.00003 -0.00002 0.00004 -0.00027 19 2PY 0.00004 0.00010 0.00010 0.00008 -0.00010 20 2PZ 0.00000 -0.00006 0.00001 -0.00004 0.00001 21 3S 0.00564 0.00283 0.00025 -0.00008 -0.00675 22 3PX -0.00105 -0.00070 0.00005 0.00002 0.00063 23 3PY -0.00371 -0.00115 -0.00027 -0.00015 0.00075 24 3PZ 0.00140 0.00042 0.00002 0.00003 -0.00027 25 4XX -0.00028 -0.00020 -0.00003 -0.00008 -0.00658 26 4YY -0.00028 -0.00032 0.00000 0.00002 -0.00669 27 4ZZ -0.00020 -0.00028 -0.00011 -0.00007 -0.00678 28 4XY -0.00014 -0.00012 0.00003 -0.00004 -0.00009 29 4XZ 0.00008 0.00008 -0.00006 -0.00005 0.00005 30 4YZ 0.00004 0.00003 0.00003 0.00003 -0.00007 31 3 H 1S 0.00002 -0.00012 0.00004 -0.00002 -0.00037 32 2S -0.00043 0.00014 0.00012 -0.00011 0.00119 33 3PX 0.00008 -0.00006 -0.00002 0.00000 0.00005 34 3PY -0.00008 0.00003 -0.00002 0.00001 0.00012 35 3PZ 0.00002 0.00000 0.00002 -0.00001 -0.00005 36 4 H 1S -0.00002 -0.00012 0.00004 0.00002 -0.00037 37 2S 0.00044 0.00013 0.00012 0.00011 0.00119 38 3PX 0.00008 0.00006 0.00002 0.00000 -0.00005 39 3PY 0.00008 0.00003 -0.00002 -0.00001 0.00012 40 3PZ -0.00002 0.00000 0.00002 0.00001 -0.00005 41 5 C 1S 0.70655 0.69615 -0.03403 -0.03161 -0.01331 42 2S 0.03627 0.03485 -0.00187 -0.00186 -0.00072 43 2PX 0.00018 -0.00007 -0.00006 0.00001 -0.00007 44 2PY 0.00000 0.00003 0.00009 -0.00007 -0.00015 45 2PZ 0.00012 0.00002 0.00003 -0.00001 0.00006 46 3S -0.01875 -0.01233 0.00331 0.00518 0.00171 47 3PX -0.00342 -0.00027 0.00054 0.00125 0.00057 48 3PY -0.00016 -0.00009 -0.00139 -0.00163 0.00106 49 3PZ 0.00085 0.00059 -0.00044 -0.00077 -0.00027 50 4XX -0.00594 -0.00618 0.00017 0.00010 0.00004 51 4YY -0.00626 -0.00639 0.00004 0.00002 -0.00012 52 4ZZ -0.00598 -0.00618 0.00014 0.00017 0.00001 53 4XY 0.00000 0.00001 0.00006 0.00003 -0.00005 54 4XZ 0.00014 0.00006 0.00003 0.00000 0.00004 55 4YZ -0.00002 -0.00001 -0.00006 -0.00008 0.00007 56 6 H 1S 0.00028 -0.00009 -0.00010 -0.00021 -0.00011 57 2S 0.00235 0.00167 -0.00008 0.00002 0.00030 58 3PX 0.00019 0.00002 0.00000 0.00000 0.00002 59 3PY -0.00001 0.00000 0.00000 -0.00004 0.00002 60 3PZ 0.00016 0.00017 -0.00005 -0.00003 -0.00007 61 7 H 1S -0.00006 -0.00004 -0.00009 -0.00009 -0.00001 62 2S 0.00118 0.00202 -0.00005 -0.00023 0.00012 63 3PX -0.00021 -0.00013 0.00004 0.00001 0.00004 64 3PY 0.00001 0.00001 -0.00001 0.00002 0.00001 65 3PZ -0.00014 -0.00007 0.00000 0.00004 -0.00001 66 8 C 1S 0.03161 0.03368 0.70063 0.70231 0.00086 67 2S 0.00118 0.00149 0.03498 0.03576 -0.00016 68 2PX 0.00009 -0.00001 -0.00010 -0.00002 -0.00002 69 2PY 0.00004 -0.00003 0.00000 0.00001 -0.00010 70 2PZ 0.00003 -0.00004 -0.00003 -0.00002 0.00009 71 3S 0.00571 0.00247 -0.00998 -0.01917 0.00051 72 3PX -0.00020 -0.00052 0.00110 -0.00245 -0.00005 73 3PY 0.00270 0.00099 -0.00067 -0.00177 0.00056 74 3PZ 0.00103 0.00045 -0.00011 -0.00044 -0.00036 75 4XX -0.00042 -0.00046 -0.00663 -0.00595 -0.00008 76 4YY -0.00048 -0.00054 -0.00631 -0.00605 -0.00003 77 4ZZ -0.00035 -0.00048 -0.00620 -0.00591 -0.00010 78 4XY 0.00010 0.00010 0.00009 0.00005 -0.00004 79 4XZ 0.00006 0.00005 0.00002 0.00001 0.00001 80 4YZ -0.00005 -0.00006 -0.00008 -0.00009 0.00002 81 9 H 1S -0.00025 -0.00010 -0.00013 0.00019 -0.00011 82 2S 0.00024 0.00013 0.00192 0.00203 -0.00019 83 3PX -0.00003 0.00000 -0.00002 -0.00003 -0.00001 84 3PY -0.00001 0.00005 0.00001 0.00006 -0.00005 85 3PZ 0.00001 0.00003 -0.00014 -0.00019 0.00002 86 10 H 1S -0.00019 -0.00010 -0.00018 0.00013 0.00004 87 2S 0.00004 -0.00006 0.00177 0.00181 0.00039 88 3PX -0.00001 0.00000 -0.00004 -0.00003 0.00003 89 3PY -0.00004 0.00002 -0.00011 -0.00012 0.00004 90 3PZ -0.00004 0.00000 0.00010 0.00017 -0.00001 91 11 C 1S -0.03113 0.03413 0.70194 -0.70099 0.00086 92 2S -0.00116 0.00151 0.03505 -0.03569 -0.00016 93 2PX 0.00009 0.00001 0.00010 -0.00002 0.00002 94 2PY -0.00004 -0.00003 0.00000 -0.00001 -0.00010 95 2PZ -0.00003 -0.00004 -0.00003 0.00002 0.00009 96 3S -0.00568 0.00255 -0.01002 0.01916 0.00051 97 3PX -0.00019 0.00052 -0.00109 -0.00246 0.00005 98 3PY -0.00269 0.00103 -0.00068 0.00176 0.00056 99 3PZ -0.00102 0.00047 -0.00011 0.00044 -0.00036 100 4XX 0.00042 -0.00047 -0.00664 0.00594 -0.00008 101 4YY 0.00047 -0.00055 -0.00632 0.00604 -0.00003 102 4ZZ 0.00035 -0.00048 -0.00621 0.00590 -0.00010 103 4XY 0.00010 -0.00010 -0.00009 0.00005 0.00004 104 4XZ 0.00006 -0.00005 -0.00002 0.00001 -0.00001 105 4YZ 0.00005 -0.00006 -0.00008 0.00009 0.00002 106 12 H 1S 0.00025 -0.00010 -0.00013 -0.00019 -0.00011 107 2S -0.00024 0.00014 0.00193 -0.00202 -0.00019 108 3PX -0.00003 0.00000 0.00002 -0.00003 0.00001 109 3PY 0.00001 0.00005 0.00001 -0.00006 -0.00005 110 3PZ -0.00001 0.00004 -0.00014 0.00019 0.00002 111 13 H 1S 0.00019 -0.00010 -0.00018 -0.00013 0.00004 112 2S -0.00004 -0.00006 0.00177 -0.00181 0.00039 113 3PX -0.00001 0.00000 0.00004 -0.00003 -0.00003 114 3PY 0.00004 0.00001 -0.00011 0.00012 0.00004 115 3PZ 0.00004 0.00000 0.00010 -0.00017 -0.00001 116 14 C 1S -0.69650 0.70620 -0.03410 0.03155 -0.01332 117 2S -0.03577 0.03537 -0.00187 0.00186 -0.00072 118 2PX 0.00018 0.00006 0.00006 0.00001 0.00007 119 2PY 0.00000 0.00003 0.00009 0.00007 -0.00015 120 2PZ -0.00012 0.00002 0.00003 0.00001 0.00006 121 3S 0.01857 -0.01260 0.00332 -0.00518 0.00171 122 3PX -0.00342 0.00032 -0.00054 0.00124 -0.00057 123 3PY 0.00016 -0.00009 -0.00139 0.00163 0.00106 124 3PZ -0.00084 0.00061 -0.00044 0.00077 -0.00027 125 4XX 0.00585 -0.00626 0.00017 -0.00010 0.00004 126 4YY 0.00617 -0.00648 0.00004 -0.00002 -0.00011 127 4ZZ 0.00589 -0.00627 0.00014 -0.00017 0.00001 128 4XY 0.00000 -0.00001 -0.00006 0.00003 0.00005 129 4XZ 0.00014 -0.00007 -0.00003 0.00000 -0.00004 130 4YZ 0.00002 -0.00001 -0.00006 0.00008 0.00007 131 15 H 1S 0.00005 -0.00005 -0.00009 0.00009 -0.00001 132 2S -0.00116 0.00204 -0.00005 0.00023 0.00012 133 3PX -0.00021 0.00013 -0.00004 0.00001 -0.00004 134 3PY -0.00001 0.00001 -0.00001 -0.00002 0.00001 135 3PZ 0.00014 -0.00008 0.00000 -0.00004 -0.00001 136 16 H 1S -0.00028 -0.00009 -0.00010 0.00021 -0.00011 137 2S -0.00233 0.00171 -0.00008 -0.00002 0.00030 138 3PX 0.00019 -0.00002 0.00000 0.00000 -0.00002 139 3PY 0.00001 0.00000 0.00000 0.00004 0.00002 140 3PZ -0.00015 0.00017 -0.00005 0.00003 -0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.17229 -0.82215 -0.73054 -0.73037 -0.61409 1 1 C 1S -0.70191 -0.09639 -0.05137 -0.11158 0.06008 2 2S -0.03543 0.18383 0.09953 0.21651 -0.11963 3 2PX 0.00021 -0.04053 0.06714 -0.07483 0.11962 4 2PY 0.00014 -0.04191 -0.04340 0.01394 -0.08516 5 2PZ -0.00005 0.01464 0.01721 0.00128 0.04873 6 3S 0.01628 0.11571 0.06973 0.16077 -0.10375 7 3PX -0.00352 -0.00165 0.01316 -0.00545 0.02142 8 3PY -0.00268 -0.00407 -0.00513 0.00328 -0.02034 9 3PZ 0.00113 0.00134 0.00254 -0.00005 0.01322 10 4XX 0.00609 0.00256 -0.00468 0.00411 -0.00272 11 4YY 0.00629 -0.00151 0.00396 -0.00788 0.00761 12 4ZZ 0.00652 -0.00885 -0.00351 -0.01017 0.00658 13 4XY -0.00010 -0.00143 -0.00578 0.00018 -0.00427 14 4XZ 0.00005 0.00079 0.00235 -0.00015 0.00163 15 4YZ 0.00015 -0.00379 -0.00431 -0.00244 -0.00254 16 2 C 1S 0.70234 -0.09639 0.05168 -0.11144 0.06007 17 2S 0.03545 0.18383 -0.10012 0.21624 -0.11963 18 2PX 0.00021 0.04062 0.06683 0.07499 -0.11943 19 2PY -0.00014 -0.04182 0.04351 0.01422 -0.08542 20 2PZ 0.00005 0.01463 -0.01722 0.00123 0.04874 21 3S -0.01629 0.11571 -0.07017 0.16058 -0.10374 22 3PX -0.00353 0.00166 0.01313 0.00548 -0.02138 23 3PY 0.00267 -0.00406 0.00515 0.00331 -0.02039 24 3PZ -0.00113 0.00134 -0.00254 -0.00005 0.01323 25 4XX -0.00610 0.00256 0.00469 0.00413 -0.00274 26 4YY -0.00629 -0.00150 -0.00396 -0.00789 0.00762 27 4ZZ -0.00652 -0.00885 0.00354 -0.01016 0.00657 28 4XY -0.00010 0.00144 -0.00576 -0.00017 0.00424 29 4XZ 0.00005 -0.00078 0.00234 0.00016 -0.00162 30 4YZ -0.00015 -0.00379 0.00432 -0.00243 -0.00254 31 3 H 1S 0.00044 0.03958 0.03315 0.06526 -0.05639 32 2S -0.00042 0.00664 0.01055 0.01876 -0.02453 33 3PX -0.00012 -0.00258 -0.00090 -0.00438 0.00463 34 3PY -0.00023 -0.00372 -0.00314 -0.00485 0.00262 35 3PZ 0.00010 0.00151 0.00129 0.00218 -0.00093 36 4 H 1S -0.00044 0.03958 -0.03332 0.06517 -0.05638 37 2S 0.00042 0.00664 -0.01060 0.01873 -0.02453 38 3PX -0.00013 0.00259 -0.00092 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0.53111 57 2S 0.34961 58 3PX 0.00243 59 3PY 0.00234 60 3PZ 0.00723 61 7 H 1S 0.53629 62 2S 0.35921 63 3PX 0.00708 64 3PY 0.00216 65 3PZ 0.00263 66 8 C 1S 1.99218 67 2S 0.68544 68 2PX 0.68196 69 2PY 0.69062 70 2PZ 0.71286 71 3S 0.58229 72 3PX 0.25524 73 3PY 0.26729 74 3PZ 0.30910 75 4XX -0.00403 76 4YY -0.00642 77 4ZZ -0.00787 78 4XY 0.00722 79 4XZ 0.00624 80 4YZ 0.00669 81 9 H 1S 0.53630 82 2S 0.35154 83 3PX 0.00277 84 3PY 0.00249 85 3PZ 0.00664 86 10 H 1S 0.53663 87 2S 0.36161 88 3PX 0.00284 89 3PY 0.00528 90 3PZ 0.00377 91 11 C 1S 1.99218 92 2S 0.68544 93 2PX 0.68200 94 2PY 0.69057 95 2PZ 0.71286 96 3S 0.58229 97 3PX 0.25534 98 3PY 0.26719 99 3PZ 0.30910 100 4XX -0.00403 101 4YY -0.00642 102 4ZZ -0.00787 103 4XY 0.00722 104 4XZ 0.00625 105 4YZ 0.00668 106 12 H 1S 0.53630 107 2S 0.35154 108 3PX 0.00278 109 3PY 0.00249 110 3PZ 0.00664 111 13 H 1S 0.53663 112 2S 0.36161 113 3PX 0.00285 114 3PY 0.00527 115 3PZ 0.00377 116 14 C 1S 1.99225 117 2S 0.68395 118 2PX 0.71011 119 2PY 0.68977 120 2PZ 0.70406 121 3S 0.59500 122 3PX 0.28906 123 3PY 0.24322 124 3PZ 0.30830 125 4XX -0.00419 126 4YY -0.00372 127 4ZZ -0.00493 128 4XY 0.00717 129 4XZ 0.00295 130 4YZ 0.00586 131 15 H 1S 0.53629 132 2S 0.35921 133 3PX 0.00708 134 3PY 0.00216 135 3PZ 0.00263 136 16 H 1S 0.53112 137 2S 0.34960 138 3PX 0.00243 139 3PY 0.00234 140 3PZ 0.00723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.840509 0.684826 0.377105 -0.041250 -0.050021 -0.011121 2 C 0.684826 4.840517 -0.041251 0.377106 0.387417 -0.037019 3 H 0.377105 -0.041251 0.640108 -0.009145 0.006102 -0.000165 4 H -0.041250 0.377106 -0.009145 0.640107 -0.051178 0.003761 5 C -0.050021 0.387417 0.006102 -0.051178 4.923848 0.378791 6 H -0.011121 -0.037019 -0.000165 0.003761 0.378791 0.635879 7 H 0.005455 -0.030236 -0.000152 -0.006510 0.376935 -0.040520 8 C -0.021203 -0.038826 -0.000050 0.003680 0.371574 -0.038651 9 H 0.001617 -0.002483 -0.000009 0.000244 -0.038243 0.006016 10 H 0.000773 0.004410 0.000013 -0.000162 -0.031514 -0.006887 11 C -0.038824 -0.021206 0.003680 -0.000050 -0.042719 -0.004379 12 H -0.002482 0.001615 0.000243 -0.000009 0.002304 -0.000026 13 H 0.004409 0.000773 -0.000162 0.000013 0.002212 0.000843 14 C 0.387422 -0.050017 -0.051178 0.006101 -0.019797 0.002939 15 H -0.030235 0.005455 -0.006510 -0.000152 0.000231 -0.000097 16 H -0.037022 -0.011122 0.003760 -0.000165 0.002940 0.003365 7 8 9 10 11 12 1 C 0.005455 -0.021203 0.001617 0.000773 -0.038824 -0.002482 2 C -0.030236 -0.038826 -0.002483 0.004410 -0.021206 0.001615 3 H -0.000152 -0.000050 -0.000009 0.000013 0.003680 0.000243 4 H -0.006510 0.003680 0.000244 -0.000162 -0.000050 -0.000009 5 C 0.376935 0.371574 -0.038243 -0.031514 -0.042719 0.002304 6 H -0.040520 -0.038651 0.006016 -0.006887 -0.004379 -0.000026 7 H 0.636514 -0.030786 -0.008000 0.000113 0.004753 -0.000175 8 C -0.030786 4.918176 0.386109 0.372673 0.367543 -0.034962 9 H -0.008000 0.386109 0.634446 -0.039572 -0.034964 -0.012498 10 H 0.000113 0.372673 -0.039572 0.647951 -0.034122 0.004971 11 C 0.004753 0.367543 -0.034964 -0.034122 4.918185 0.386109 12 H -0.000175 -0.034962 -0.012498 0.004971 0.386109 0.634444 13 H -0.000147 -0.034123 0.004973 -0.011431 0.372674 -0.039573 14 C 0.000231 -0.042721 0.002302 0.002214 0.371566 -0.038238 15 H -0.000003 0.004753 -0.000175 -0.000147 -0.030787 -0.008002 16 H -0.000097 -0.004377 -0.000026 0.000842 -0.038651 0.006015 13 14 15 16 1 C 0.004409 0.387422 -0.030235 -0.037022 2 C 0.000773 -0.050017 0.005455 -0.011122 3 H -0.000162 -0.051178 -0.006510 0.003760 4 H 0.000013 0.006101 -0.000152 -0.000165 5 C 0.002212 -0.019797 0.000231 0.002940 6 H 0.000843 0.002939 -0.000097 0.003365 7 H -0.000147 0.000231 -0.000003 -0.000097 8 C -0.034123 -0.042721 0.004753 -0.004377 9 H 0.004973 0.002302 -0.000175 -0.000026 10 H -0.011431 0.002214 -0.000147 0.000842 11 C 0.372674 0.371566 -0.030787 -0.038651 12 H -0.039573 -0.038238 -0.008002 0.006015 13 H 0.647954 -0.031514 0.000115 -0.006891 14 C -0.031514 4.923843 0.376934 0.378797 15 H 0.000115 0.376934 0.636515 -0.040521 16 H -0.006891 0.378797 -0.040521 0.635877 Mulliken charges: 1 1 C -0.069957 2 C -0.069959 3 H 0.077611 4 H 0.077611 5 C -0.218881 6 H 0.107271 7 H 0.092627 8 C -0.178810 9 H 0.100265 10 H 0.089874 11 C -0.178808 12 H 0.100264 13 H 0.089874 14 C -0.218884 15 H 0.092627 16 H 0.107275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007654 2 C 0.007652 5 C -0.018983 8 C 0.011329 11 C 0.011330 14 C -0.018981 APT charges: 1 1 C -0.019483 2 C -0.019488 3 H -0.007950 4 H -0.007950 5 C 0.116032 6 H -0.052541 7 H -0.044578 8 C 0.116343 9 H -0.050973 10 H -0.056845 11 C 0.116343 12 H -0.050975 13 H -0.056847 14 C 0.116030 15 H -0.044578 16 H -0.052541 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027433 2 C -0.027438 5 C 0.018913 8 C 0.008526 11 C 0.008522 14 C 0.018911 Electronic spatial extent (au): = 550.6239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.2416 Z= 0.0848 Tot= 0.2561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7628 YY= -38.0684 ZZ= -38.4868 XY= 0.0014 XZ= 0.0008 YZ= -0.7517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0099 YY= -0.2957 ZZ= -0.7141 XY= 0.0014 XZ= 0.0008 YZ= -0.7517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0058 YYY= 1.2222 ZZZ= 1.2048 XYY= 0.0024 XXY= 1.7637 XXZ= -1.0264 XZZ= 0.0022 YZZ= -1.7824 YYZ= -1.6954 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.4387 YYYY= -329.9608 ZZZZ= -86.1092 XXXY= -0.0004 XXXZ= 0.0052 YYYX= 0.0054 YYYZ= -8.5540 ZZZX= -0.0019 ZZZY= 1.9613 XXYY= -108.7651 XXZZ= -70.7108 YYZZ= -71.2694 XXYZ= -1.7546 YYXZ= 0.0050 ZZXY= 0.0007 N-N= 2.360884683413D+02 E-N=-1.014498444005D+03 KE= 2.322867425828D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.179749 15.887843 2 O -10.179735 15.884018 3 O -10.177788 15.883312 4 O -10.177608 15.889868 5 O -10.173147 15.874262 6 O -10.172289 15.888518 7 O -0.822146 1.356903 8 O -0.730536 1.411478 9 O -0.730370 1.498134 10 O -0.614086 1.390792 11 O -0.586871 1.370462 12 O -0.494702 1.282353 13 O -0.486083 0.919299 14 O -0.464732 0.880783 15 O -0.395679 1.021106 16 O -0.395006 1.187955 17 O -0.390438 1.233059 18 O -0.371109 1.183121 19 O -0.369980 1.120488 20 O -0.317519 1.232671 21 O -0.312450 1.327664 22 O -0.296344 1.269876 23 O -0.233902 1.149408 24 V 0.028037 1.292053 25 V 0.088099 0.889243 26 V 0.114648 0.860838 27 V 0.130871 0.885020 28 V 0.148072 1.025065 29 V 0.150482 0.976212 30 V 0.168884 1.293450 31 V 0.186470 1.297603 32 V 0.190903 1.105290 33 V 0.209036 1.288481 34 V 0.213704 1.167004 35 V 0.233401 1.581018 36 V 0.247817 1.080107 37 V 0.250346 1.404544 38 V 0.310141 1.606487 39 V 0.366326 1.664725 40 V 0.416238 1.555438 41 V 0.496785 1.571040 42 V 0.512374 1.693699 43 V 0.543870 1.738459 44 V 0.563193 1.789666 45 V 0.580458 1.891720 46 V 0.613704 2.268542 47 V 0.618549 2.218151 48 V 0.626924 2.280591 49 V 0.635019 1.926513 50 V 0.653670 2.505266 51 V 0.689026 2.221462 52 V 0.704363 2.306304 53 V 0.714473 2.339568 54 V 0.769354 2.187879 55 V 0.806730 2.450686 56 V 0.834709 2.674213 57 V 0.836188 2.272726 58 V 0.838811 2.565118 59 V 0.842888 2.456891 60 V 0.858355 2.477972 61 V 0.868602 2.416726 62 V 0.906032 2.408851 63 V 0.906388 2.420254 64 V 0.916960 2.489397 65 V 0.931301 2.424905 66 V 0.953131 2.629625 67 V 0.962067 2.228163 68 V 1.109096 2.153524 69 V 1.132336 2.108428 70 V 1.142261 2.286088 71 V 1.264687 2.319968 72 V 1.331430 2.298398 73 V 1.373417 2.361904 74 V 1.422948 2.510488 75 V 1.436005 2.454782 76 V 1.512126 2.587990 77 V 1.553968 2.558229 78 V 1.636298 2.697638 79 V 1.663011 2.656075 80 V 1.691328 2.849955 81 V 1.748912 2.920293 82 V 1.780292 2.796827 83 V 1.830326 3.062453 84 V 1.848611 3.015229 85 V 1.849850 3.129370 86 V 1.908166 3.257172 87 V 1.911139 3.293479 88 V 1.945412 2.934615 89 V 1.996687 3.149599 90 V 2.005945 3.379187 91 V 2.015424 3.190901 92 V 2.078025 3.187882 93 V 2.128775 3.205594 94 V 2.151132 3.265030 95 V 2.153540 3.284680 96 V 2.217758 3.353816 97 V 2.219029 3.088186 98 V 2.287126 3.268963 99 V 2.305758 3.310997 100 V 2.335790 3.531000 101 V 2.337617 3.465183 102 V 2.368258 3.538102 103 V 2.385671 3.613652 104 V 2.401892 3.395204 105 V 2.437285 3.608756 106 V 2.479376 3.371423 107 V 2.480749 3.677743 108 V 2.500328 3.592719 109 V 2.505245 3.518638 110 V 2.549354 3.606087 111 V 2.624343 3.558670 112 V 2.640190 3.681397 113 V 2.655637 3.661917 114 V 2.718076 3.877066 115 V 2.722966 4.002262 116 V 2.752696 3.710793 117 V 2.769298 4.100045 118 V 2.807947 3.912011 119 V 2.824537 3.968325 120 V 2.875568 3.930436 121 V 2.885976 3.995528 122 V 2.969680 4.210197 123 V 3.040601 4.217193 124 V 3.160614 4.688628 125 V 3.220241 4.949727 126 V 3.262749 4.920154 127 V 3.296024 4.934546 128 V 3.301540 5.010933 129 V 3.343938 4.970867 130 V 3.434615 5.035110 131 V 3.479007 5.109733 132 V 3.489488 5.114361 133 V 3.563779 5.175938 134 V 3.670640 5.592440 135 V 4.203925 10.016935 136 V 4.321566 10.052758 137 V 4.434352 9.942226 138 V 4.552380 10.177991 139 V 4.627364 10.229538 140 V 4.813412 10.587237 Total kinetic energy from orbitals= 2.322867425828D+02 Exact polarizability: 70.177 0.010 60.662 0.003 -3.466 47.051 Approx polarizability: 103.304 0.026 78.801 0.005 -5.608 69.521 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -31.8988 -5.4439 0.0003 0.0005 0.0007 3.9611 Low frequencies --- 5.0534 184.7658 417.2564 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3507420 0.7524668 2.0966690 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 -- -31.8684 184.7657 417.2564 Red. masses -- 1.6396 1.7683 2.1909 Frc consts -- 0.0010 0.0356 0.2247 IR Inten -- 0.0629 0.1185 0.3762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.00 0.03 0.07 0.01 0.09 0.18 2 6 -0.02 0.00 0.05 0.00 0.03 0.07 0.01 -0.09 -0.18 3 1 -0.05 0.00 -0.09 -0.03 0.12 0.24 0.00 0.16 0.33 4 1 -0.05 0.00 0.09 0.03 0.12 0.24 0.00 -0.16 -0.33 5 6 0.02 -0.02 0.06 -0.10 0.00 -0.13 0.05 -0.03 0.01 6 1 0.12 -0.12 0.05 -0.40 0.03 -0.11 0.42 0.04 0.00 7 1 0.00 -0.01 0.15 -0.03 0.00 -0.40 -0.02 0.00 0.34 8 6 0.00 0.06 -0.13 0.00 -0.03 0.06 -0.08 -0.04 -0.02 9 1 0.16 0.35 -0.23 0.03 -0.17 0.07 -0.08 -0.02 -0.03 10 1 -0.16 -0.07 -0.42 0.01 0.03 0.15 -0.08 -0.04 -0.02 11 6 0.00 -0.06 0.13 0.00 -0.03 0.06 -0.08 0.04 0.02 12 1 0.16 -0.35 0.24 -0.03 -0.17 0.07 -0.08 0.02 0.03 13 1 -0.16 0.07 0.42 -0.01 0.03 0.15 -0.08 0.04 0.02 14 6 0.02 0.02 -0.06 0.10 0.00 -0.12 0.05 0.03 -0.01 15 1 0.00 0.01 -0.15 0.03 0.00 -0.40 -0.02 0.00 -0.34 16 1 0.12 0.12 -0.05 0.40 0.03 -0.11 0.42 -0.04 0.00 4 5 6 A A A Frequencies -- 445.6128 529.9549 697.2724 Red. masses -- 2.4767 4.0665 1.7670 Frc consts -- 0.2898 0.6729 0.5062 IR Inten -- 1.7384 0.0133 0.4404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.01 0.17 0.09 -0.14 0.07 0.11 0.04 2 6 0.00 0.14 0.01 0.17 -0.09 0.14 0.07 -0.12 -0.04 3 1 0.09 0.20 0.30 0.05 0.12 -0.26 0.00 0.19 0.12 4 1 -0.09 0.20 0.30 0.05 -0.12 0.26 0.00 -0.19 -0.11 5 6 0.16 -0.01 -0.07 0.01 -0.15 -0.04 -0.04 -0.02 0.09 6 1 0.34 -0.02 -0.07 -0.07 -0.33 -0.03 -0.38 0.14 0.10 7 1 0.12 -0.02 0.14 0.04 0.16 -0.10 0.04 0.00 -0.28 8 6 0.02 -0.12 0.00 -0.16 -0.17 -0.06 0.01 0.03 0.07 9 1 -0.06 -0.30 0.06 -0.12 -0.27 -0.06 -0.01 0.33 0.03 10 1 -0.01 0.02 0.20 -0.07 -0.17 0.01 -0.01 -0.14 -0.18 11 6 -0.02 -0.12 0.00 -0.16 0.17 0.06 0.01 -0.03 -0.07 12 1 0.06 -0.30 0.06 -0.12 0.27 0.06 -0.01 -0.33 -0.03 13 1 0.01 0.02 0.20 -0.07 0.17 -0.01 -0.01 0.14 0.18 14 6 -0.16 -0.01 -0.07 0.01 0.15 0.04 -0.04 0.02 -0.09 15 1 -0.12 -0.02 0.14 0.04 -0.16 0.10 0.04 0.00 0.28 16 1 -0.34 -0.02 -0.07 -0.07 0.33 0.03 -0.38 -0.14 -0.10 7 8 9 A A A Frequencies -- 697.8742 764.1605 817.0109 Red. masses -- 1.3332 1.3343 3.0743 Frc consts -- 0.3826 0.4591 1.2091 IR Inten -- 27.7365 2.0646 0.4318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.08 0.00 -0.04 0.02 -0.02 -0.09 0.04 2 6 0.00 0.07 0.08 0.00 -0.04 0.02 0.02 -0.09 0.04 3 1 0.02 -0.23 -0.60 -0.08 0.00 -0.01 0.03 -0.16 -0.04 4 1 -0.02 -0.23 -0.60 0.08 0.00 -0.01 -0.03 -0.16 -0.04 5 6 0.02 0.01 0.01 -0.07 0.02 -0.01 0.15 -0.06 -0.05 6 1 -0.13 -0.11 0.01 0.20 -0.10 -0.02 -0.04 -0.12 -0.05 7 1 0.05 0.05 -0.12 -0.13 0.10 0.25 0.19 -0.19 -0.23 8 6 0.00 -0.05 -0.03 -0.04 0.03 -0.06 0.15 0.18 0.01 9 1 -0.05 -0.12 0.00 -0.22 -0.36 0.06 0.01 -0.07 0.10 10 1 0.01 0.00 0.06 0.21 0.17 0.30 0.31 0.26 0.23 11 6 0.00 -0.05 -0.03 0.04 0.03 -0.06 -0.15 0.17 0.01 12 1 0.05 -0.12 0.00 0.22 -0.36 0.06 -0.01 -0.07 0.10 13 1 -0.01 0.00 0.06 -0.21 0.16 0.30 -0.31 0.26 0.23 14 6 -0.02 0.01 0.01 0.07 0.02 -0.01 -0.15 -0.06 -0.05 15 1 -0.05 0.05 -0.11 0.13 0.10 0.25 -0.19 -0.19 -0.23 16 1 0.12 -0.11 0.01 -0.20 -0.10 -0.02 0.04 -0.12 -0.05 10 11 12 A A A Frequencies -- 887.3400 942.9894 958.4579 Red. masses -- 2.3515 2.5350 1.6198 Frc consts -- 1.0909 1.3282 0.8767 IR Inten -- 1.9962 0.8324 2.7575 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 0.03 0.05 0.15 -0.05 0.01 0.03 -0.07 2 6 0.06 0.09 -0.03 -0.05 0.15 -0.05 -0.01 0.03 -0.07 3 1 0.28 -0.20 0.12 0.09 0.11 -0.11 0.10 0.08 0.17 4 1 0.28 0.20 -0.12 -0.09 0.11 -0.11 -0.10 0.08 0.17 5 6 -0.15 0.03 0.08 -0.12 -0.13 0.01 0.01 0.00 0.12 6 1 0.03 0.06 0.07 0.09 -0.16 0.00 -0.34 0.07 0.13 7 1 -0.18 0.07 0.21 -0.18 -0.45 0.22 0.09 -0.04 -0.24 8 6 0.05 -0.14 -0.02 0.09 0.04 0.03 0.01 -0.03 -0.07 9 1 0.16 -0.05 -0.07 0.17 -0.03 0.01 -0.34 -0.09 0.06 10 1 0.21 -0.32 -0.18 0.21 -0.05 -0.03 0.29 -0.04 0.09 11 6 0.05 0.14 0.02 -0.09 0.04 0.03 -0.01 -0.03 -0.07 12 1 0.16 0.05 0.07 -0.17 -0.03 0.01 0.34 -0.09 0.06 13 1 0.21 0.32 0.18 -0.21 -0.05 -0.03 -0.29 -0.04 0.09 14 6 -0.15 -0.03 -0.08 0.12 -0.13 0.01 -0.01 0.00 0.12 15 1 -0.18 -0.07 -0.21 0.19 -0.45 0.22 -0.09 -0.04 -0.24 16 1 0.03 -0.06 -0.07 -0.09 -0.16 0.00 0.34 0.07 0.13 13 14 15 A A A Frequencies -- 975.2128 999.1699 1050.1650 Red. masses -- 1.2670 2.3560 1.8542 Frc consts -- 0.7100 1.3858 1.2048 IR Inten -- 0.0110 0.5446 0.4845 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.09 0.06 0.15 0.02 -0.06 0.06 -0.03 2 6 0.01 0.01 0.09 0.06 -0.15 -0.02 -0.06 -0.06 0.03 3 1 0.01 0.28 0.59 -0.01 0.03 -0.36 -0.29 0.21 -0.03 4 1 0.01 -0.28 -0.59 -0.01 -0.03 0.36 -0.29 -0.21 0.03 5 6 -0.03 0.01 0.01 -0.13 0.04 0.01 0.05 0.14 0.00 6 1 0.00 -0.14 0.01 0.13 -0.12 0.00 -0.03 0.22 0.01 7 1 -0.04 0.04 0.04 -0.17 0.18 0.21 0.08 0.47 -0.07 8 6 0.02 0.04 -0.03 0.06 0.10 -0.06 0.01 -0.09 -0.03 9 1 0.00 -0.10 0.00 0.07 -0.24 -0.01 0.10 -0.08 -0.06 10 1 0.03 0.11 0.09 0.13 0.24 0.18 0.08 -0.13 -0.06 11 6 0.02 -0.04 0.03 0.06 -0.10 0.06 0.01 0.09 0.03 12 1 0.00 0.10 0.00 0.07 0.24 0.01 0.10 0.08 0.06 13 1 0.03 -0.11 -0.09 0.13 -0.24 -0.18 0.08 0.13 0.06 14 6 -0.03 -0.01 -0.01 -0.13 -0.04 -0.01 0.05 -0.14 0.00 15 1 -0.03 -0.04 -0.04 -0.17 -0.18 -0.21 0.08 -0.47 0.07 16 1 0.00 0.14 -0.01 0.13 0.12 0.00 -0.03 -0.22 -0.01 16 17 18 A A A Frequencies -- 1079.3602 1097.3046 1171.2498 Red. masses -- 2.7578 2.0061 1.0608 Frc consts -- 1.8930 1.4232 0.8574 IR Inten -- 0.5538 1.4128 0.9421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.03 -0.02 -0.03 0.09 0.01 0.00 -0.03 2 6 0.02 -0.05 0.03 -0.02 0.03 -0.09 -0.01 0.00 -0.03 3 1 -0.32 0.12 -0.03 0.05 -0.12 0.02 0.32 -0.14 0.12 4 1 0.32 0.12 -0.03 0.05 0.12 -0.02 -0.32 -0.14 0.12 5 6 -0.04 0.13 0.01 0.05 0.01 0.13 -0.01 0.01 0.02 6 1 0.10 0.27 0.00 -0.33 -0.25 0.14 -0.03 -0.30 0.02 7 1 -0.06 0.06 0.09 0.14 0.00 -0.26 0.00 0.39 0.00 8 6 0.22 -0.10 -0.03 -0.02 0.00 -0.12 0.03 0.00 0.01 9 1 0.21 -0.05 -0.03 -0.11 -0.29 -0.05 0.29 -0.14 -0.06 10 1 0.32 -0.20 -0.12 0.10 0.14 0.16 0.08 -0.04 -0.03 11 6 -0.22 -0.10 -0.03 -0.02 0.00 0.12 -0.03 0.00 0.01 12 1 -0.21 -0.05 -0.03 -0.11 0.29 0.05 -0.29 -0.14 -0.06 13 1 -0.32 -0.20 -0.12 0.10 -0.14 -0.16 -0.08 -0.04 -0.03 14 6 0.04 0.13 0.01 0.05 -0.01 -0.13 0.01 0.01 0.02 15 1 0.06 0.06 0.09 0.14 0.00 0.26 -0.01 0.39 0.00 16 1 -0.10 0.27 0.00 -0.33 0.25 -0.14 0.03 -0.30 0.02 19 20 21 A A A Frequencies -- 1192.7736 1245.3887 1252.0716 Red. masses -- 1.1274 1.2680 1.2281 Frc consts -- 0.9451 1.1588 1.1343 IR Inten -- 0.6276 1.1943 5.1084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.05 -0.02 0.01 0.01 0.02 -0.04 2 6 0.01 -0.01 -0.03 -0.05 -0.02 0.01 0.01 -0.02 0.04 3 1 -0.30 0.20 0.00 0.41 -0.23 0.09 0.02 0.03 -0.01 4 1 0.30 0.20 0.00 -0.41 -0.23 0.09 0.02 -0.03 0.01 5 6 0.00 0.03 0.05 -0.03 0.07 0.01 -0.01 -0.01 0.00 6 1 -0.09 -0.36 0.05 0.01 0.15 0.01 0.02 0.55 0.00 7 1 0.03 -0.13 -0.06 -0.05 -0.31 0.03 -0.01 -0.28 0.00 8 6 0.02 -0.01 -0.02 0.05 -0.03 -0.04 0.00 0.00 -0.09 9 1 0.17 -0.13 -0.05 -0.02 -0.03 -0.01 -0.27 -0.04 0.01 10 1 -0.32 0.22 0.09 -0.29 0.21 0.08 0.15 0.02 0.05 11 6 -0.02 -0.01 -0.02 -0.05 -0.03 -0.04 0.00 0.00 0.09 12 1 -0.17 -0.13 -0.05 0.02 -0.03 -0.01 -0.27 0.04 -0.01 13 1 0.32 0.22 0.09 0.29 0.21 0.08 0.15 -0.02 -0.05 14 6 0.00 0.03 0.05 0.03 0.07 0.01 -0.01 0.01 0.00 15 1 -0.03 -0.13 -0.06 0.05 -0.31 0.03 -0.01 0.28 0.00 16 1 0.09 -0.36 0.05 -0.01 0.15 0.01 0.02 -0.55 0.00 22 23 24 A A A Frequencies -- 1292.9706 1343.0226 1346.1441 Red. masses -- 1.1722 1.1951 1.3045 Frc consts -- 1.1546 1.2700 1.3928 IR Inten -- 0.9628 0.1141 0.2027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 -0.01 -0.01 0.04 -0.01 0.01 2 6 -0.01 0.03 -0.01 -0.01 -0.01 -0.01 0.04 0.01 -0.01 3 1 -0.02 -0.02 0.01 0.04 -0.01 0.03 -0.27 0.16 -0.07 4 1 -0.02 0.02 -0.01 -0.04 -0.01 0.03 -0.27 -0.16 0.07 5 6 0.01 -0.04 -0.03 -0.01 0.06 -0.04 0.00 0.09 -0.01 6 1 0.04 -0.10 -0.03 0.07 -0.45 -0.04 0.02 -0.22 -0.01 7 1 0.01 0.30 0.00 -0.02 -0.05 0.00 -0.02 -0.46 -0.01 8 6 -0.01 0.06 -0.01 0.03 -0.03 0.04 -0.05 0.02 0.01 9 1 -0.30 0.14 0.08 -0.37 0.33 0.12 0.08 -0.05 -0.03 10 1 0.48 -0.20 -0.07 0.05 -0.08 -0.02 0.28 -0.19 -0.08 11 6 -0.01 -0.06 0.01 -0.03 -0.03 0.04 -0.05 -0.02 -0.01 12 1 -0.30 -0.14 -0.08 0.37 0.33 0.12 0.08 0.05 0.03 13 1 0.48 0.20 0.07 -0.05 -0.08 -0.02 0.27 0.19 0.08 14 6 0.01 0.04 0.03 0.01 0.06 -0.04 0.00 -0.09 0.01 15 1 0.01 -0.30 0.00 0.02 -0.05 0.00 -0.02 0.46 0.01 16 1 0.03 0.10 0.03 -0.07 -0.45 -0.04 0.02 0.22 0.01 25 26 27 A A A Frequencies -- 1366.1977 1389.7042 1419.2210 Red. masses -- 1.4100 1.4448 1.5953 Frc consts -- 1.5506 1.6440 1.8931 IR Inten -- 1.4477 0.7304 0.0345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.02 0.01 0.08 -0.11 0.05 2 6 -0.01 -0.03 0.00 0.00 -0.02 0.01 0.08 0.11 -0.05 3 1 0.05 -0.01 -0.01 0.04 -0.05 0.02 -0.55 0.24 -0.10 4 1 0.05 0.01 0.01 -0.04 -0.05 0.02 -0.55 -0.24 0.10 5 6 -0.02 0.07 -0.02 0.03 0.09 0.00 -0.03 -0.05 0.01 6 1 0.04 -0.29 -0.02 -0.01 -0.14 0.00 -0.07 0.06 0.02 7 1 -0.03 -0.11 0.00 0.03 -0.44 -0.05 -0.06 0.12 0.09 8 6 0.07 -0.08 -0.03 -0.10 0.01 0.01 0.04 -0.01 -0.01 9 1 -0.48 0.32 0.10 0.23 -0.18 -0.07 -0.12 0.02 0.04 10 1 -0.15 0.08 0.06 0.30 -0.26 -0.11 -0.19 0.12 0.03 11 6 0.07 0.08 0.03 0.10 0.01 0.01 0.04 0.01 0.01 12 1 -0.48 -0.32 -0.10 -0.23 -0.18 -0.07 -0.12 -0.02 -0.04 13 1 -0.15 -0.08 -0.06 -0.30 -0.26 -0.11 -0.19 -0.12 -0.03 14 6 -0.02 -0.07 0.02 -0.03 0.09 0.00 -0.03 0.05 -0.01 15 1 -0.03 0.11 0.00 -0.03 -0.44 -0.05 -0.06 -0.12 -0.09 16 1 0.04 0.29 0.02 0.01 -0.14 0.00 -0.07 -0.06 -0.02 28 29 30 A A A Frequencies -- 1495.5102 1504.8685 1504.8964 Red. masses -- 1.0823 1.0881 1.0907 Frc consts -- 1.4261 1.4519 1.4553 IR Inten -- 0.0431 0.3734 4.2167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 2 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 3 1 -0.03 0.00 -0.01 0.04 -0.01 0.01 0.01 -0.01 0.00 4 1 -0.03 0.00 0.01 0.04 0.01 -0.01 -0.01 -0.01 0.00 5 6 -0.04 0.00 0.03 0.03 0.01 -0.02 -0.04 0.00 0.04 6 1 0.43 0.00 0.00 -0.25 -0.02 0.00 0.47 0.01 0.00 7 1 0.09 0.01 -0.43 -0.04 -0.02 0.25 0.09 0.00 -0.46 8 6 0.02 0.02 0.01 0.03 0.03 0.01 0.01 0.02 0.01 9 1 -0.11 -0.20 0.08 -0.21 -0.35 0.14 -0.07 -0.14 0.05 10 1 -0.12 -0.08 -0.20 -0.17 -0.16 -0.36 -0.08 -0.05 -0.13 11 6 0.02 -0.02 -0.01 0.03 -0.03 -0.01 0.00 0.01 0.01 12 1 -0.11 0.20 -0.08 -0.21 0.36 -0.14 0.06 -0.12 0.04 13 1 -0.12 0.08 0.20 -0.18 0.16 0.37 0.06 -0.04 -0.11 14 6 -0.04 0.00 -0.03 0.02 -0.01 0.02 0.05 -0.01 0.04 15 1 0.09 -0.01 0.43 -0.04 0.02 -0.22 -0.09 0.00 -0.47 16 1 0.43 0.00 0.00 -0.22 0.02 0.00 -0.48 0.01 0.00 31 32 33 A A A Frequencies -- 1526.6538 1716.5514 3000.1708 Red. masses -- 1.0934 6.1901 1.0715 Frc consts -- 1.5015 10.7463 5.6824 IR Inten -- 0.3617 1.6066 48.2229 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.48 -0.06 0.02 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.48 -0.06 0.02 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.15 0.36 -0.15 -0.01 -0.01 0.00 4 1 0.00 0.00 0.00 0.15 0.36 -0.15 0.01 -0.01 0.00 5 6 -0.01 0.00 0.01 0.06 0.01 -0.01 0.01 0.00 -0.05 6 1 0.14 0.02 0.00 0.02 0.03 0.01 0.04 0.00 0.69 7 1 0.03 -0.01 -0.15 0.10 0.22 -0.13 -0.14 0.00 -0.05 8 6 -0.03 -0.04 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 9 1 0.23 0.38 -0.16 0.00 -0.05 0.01 -0.01 -0.01 -0.04 10 1 0.21 0.16 0.40 0.02 -0.05 -0.06 0.02 0.04 -0.03 11 6 0.03 -0.04 -0.02 0.01 0.01 0.01 0.00 0.00 0.01 12 1 -0.23 0.38 -0.16 0.00 -0.05 0.01 0.01 -0.01 -0.04 13 1 -0.21 0.16 0.40 -0.02 -0.05 -0.06 -0.02 0.04 -0.03 14 6 0.01 0.00 0.01 -0.06 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.03 -0.01 -0.15 -0.10 0.22 -0.13 0.14 0.00 -0.05 16 1 -0.14 0.02 0.00 -0.02 0.03 0.01 -0.04 0.00 0.69 34 35 36 A A A Frequencies -- 3003.5435 3042.0153 3055.5863 Red. masses -- 1.0717 1.0606 1.0627 Frc consts -- 5.6961 5.7829 5.8461 IR Inten -- 13.6649 21.8907 55.0967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.05 -0.01 0.00 0.00 0.01 0.00 0.01 6 1 0.04 0.00 0.68 0.00 0.00 0.02 0.00 0.00 -0.04 7 1 -0.14 0.00 -0.05 0.08 0.00 0.02 -0.16 0.00 -0.04 8 6 0.00 0.00 0.01 0.03 0.04 0.01 -0.03 -0.04 -0.01 9 1 -0.02 -0.01 -0.05 -0.15 -0.05 -0.45 0.14 0.05 0.44 10 1 0.02 0.05 -0.03 -0.17 -0.39 0.29 0.17 0.38 -0.28 11 6 0.00 0.00 -0.01 0.03 -0.04 -0.01 0.03 -0.04 -0.01 12 1 -0.02 0.01 0.05 -0.15 0.05 0.45 -0.14 0.05 0.44 13 1 0.02 -0.05 0.03 -0.17 0.39 -0.29 -0.17 0.38 -0.28 14 6 0.01 0.00 0.05 -0.01 0.00 0.00 -0.01 0.00 0.01 15 1 -0.14 0.00 0.05 0.08 0.00 -0.02 0.16 0.00 -0.04 16 1 0.04 0.00 -0.68 0.00 0.00 -0.02 0.00 0.00 -0.04 37 38 39 A A A Frequencies -- 3072.7383 3081.3581 3082.6987 Red. masses -- 1.0999 1.0902 1.0966 Frc consts -- 6.1186 6.0988 6.1401 IR Inten -- 26.9994 8.1580 48.2404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.02 -0.01 0.03 0.04 -0.02 -0.03 -0.04 0.02 4 1 0.01 -0.02 0.01 -0.03 0.04 -0.02 -0.03 0.04 -0.02 5 6 0.03 0.00 0.01 -0.05 0.00 -0.02 -0.05 0.00 -0.02 6 1 0.01 0.00 0.00 -0.01 0.00 0.10 0.00 0.00 0.16 7 1 -0.35 0.01 -0.09 0.63 -0.02 0.16 0.56 -0.02 0.14 8 6 0.00 0.02 -0.05 -0.01 -0.02 0.01 0.00 0.01 -0.03 9 1 0.13 0.06 0.38 0.00 0.00 -0.01 0.10 0.04 0.29 10 1 -0.15 -0.34 0.24 0.08 0.19 -0.13 -0.06 -0.14 0.10 11 6 0.00 -0.02 0.05 0.01 -0.02 0.01 0.00 -0.01 0.03 12 1 0.13 -0.06 -0.38 0.00 0.00 -0.01 0.10 -0.04 -0.29 13 1 -0.15 0.34 -0.24 -0.08 0.19 -0.13 -0.06 0.14 -0.10 14 6 0.03 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 0.02 15 1 -0.35 -0.01 0.09 -0.63 -0.02 0.16 0.56 0.02 -0.14 16 1 0.01 0.00 0.00 0.01 0.00 0.10 0.00 0.00 -0.16 40 41 42 A A A Frequencies -- 3100.2689 3162.3234 3185.5823 Red. masses -- 1.1052 1.0849 1.0995 Frc consts -- 6.2586 6.3921 6.5738 IR Inten -- 68.9314 8.9908 39.6412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.05 0.02 -0.04 -0.05 0.02 2 6 0.00 0.00 0.00 -0.03 0.05 -0.02 0.04 -0.05 0.02 3 1 -0.01 -0.01 0.01 0.36 0.55 -0.23 0.37 0.55 -0.23 4 1 0.01 -0.01 0.01 0.37 -0.55 0.23 -0.37 0.55 -0.23 5 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.15 0.01 -0.04 0.06 0.00 0.01 -0.05 0.00 -0.01 8 6 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.17 -0.07 -0.49 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.15 0.33 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.17 -0.07 -0.49 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 -0.15 0.33 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.01 -0.04 0.06 0.00 -0.01 0.05 0.00 -0.01 16 1 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.35050 396.35267 697.01748 X -0.00150 1.00000 0.00001 Y 0.99999 0.00150 -0.00421 Z 0.00421 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22189 0.21853 0.12426 Rotational constants (GHZ): 4.62339 4.55337 2.58923 1 imaginary frequencies ignored. Zero-point vibrational energy 383387.7 (Joules/Mol) 91.63186 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 265.84 600.34 641.14 762.49 1003.22 (Kelvin) 1004.08 1099.46 1175.49 1276.68 1356.75 1379.01 1403.11 1437.58 1510.95 1552.96 1578.77 1685.17 1716.13 1791.83 1801.45 1860.29 1932.31 1936.80 1965.65 1999.47 2041.94 2151.70 2165.17 2165.21 2196.51 2469.73 4316.57 4321.42 4376.78 4396.30 4420.98 4433.38 4435.31 4460.59 4549.87 4583.34 Zero-point correction= 0.146025 (Hartree/Particle) Thermal correction to Energy= 0.151040 Thermal correction to Enthalpy= 0.151984 Thermal correction to Gibbs Free Energy= 0.117749 Sum of electronic and zero-point Energies= -234.507553 Sum of electronic and thermal Energies= -234.502538 Sum of electronic and thermal Enthalpies= -234.501594 Sum of electronic and thermal Free Energies= -234.535829 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.779 19.733 72.054 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.181 Vibrational 93.001 13.772 6.744 Vibration 1 0.631 1.861 2.280 Vibration 2 0.780 1.433 0.901 Vibration 3 0.805 1.371 0.809 Vibration 4 0.885 1.184 0.587 Q Log10(Q) Ln(Q) Total Bot 0.690997D-54 -54.160524 -124.709215 Total V=0 0.101395D+14 13.006015 29.947455 Vib (Bot) 0.201114D-66 -66.696558 -153.574500 Vib (Bot) 1 0.108525D+01 0.035529 0.081808 Vib (Bot) 2 0.421700D+00 -0.374997 -0.863462 Vib (Bot) 3 0.386202D+00 -0.413186 -0.951396 Vib (Bot) 4 0.301791D+00 -0.520293 -1.198020 Vib (V=0) 0.295108D+01 0.469981 1.082171 Vib (V=0) 1 0.169489D+01 0.229142 0.527618 Vib (V=0) 2 0.115409D+01 0.062239 0.143310 Vib (V=0) 3 0.113178D+01 0.053764 0.123796 Vib (V=0) 4 0.108402D+01 0.035037 0.080675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117554D+06 5.070237 11.674651 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016324 -0.000025631 0.000009145 2 6 -0.000016378 -0.000025072 0.000008840 3 1 -0.000002684 0.000002743 -0.000000482 4 1 0.000002655 0.000002122 -0.000000705 5 6 0.000024698 0.000030867 -0.000014048 6 1 0.000000861 -0.000000529 0.000004360 7 1 -0.000001278 -0.000002741 0.000000851 8 6 -0.000043905 -0.000000215 0.000001154 9 1 0.000002738 -0.000002752 -0.000001739 10 1 0.000002600 -0.000001353 0.000000428 11 6 0.000042612 -0.000005658 0.000001262 12 1 -0.000003078 -0.000001913 -0.000001744 13 1 -0.000002790 -0.000000123 0.000000105 14 6 -0.000023086 0.000032153 -0.000012507 15 1 0.000001031 -0.000002193 0.000000397 16 1 -0.000000319 0.000000294 0.000004683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043905 RMS 0.000013979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00006 0.00224 0.01339 0.01484 0.02866 Eigenvalues --- 0.03237 0.04017 0.04559 0.05039 0.05066 Eigenvalues --- 0.05249 0.05352 0.05949 0.06125 0.07101 Eigenvalues --- 0.07915 0.07955 0.10057 0.11521 0.12791 Eigenvalues --- 0.12818 0.14653 0.15384 0.18388 0.19151 Eigenvalues --- 0.20425 0.23362 0.33387 0.33911 0.49422 Eigenvalues --- 0.51476 0.63684 0.66567 0.71155 0.75036 Eigenvalues --- 0.75476 0.80526 0.82534 0.85094 0.89803 Eigenvalues --- 0.93903 1.43543 Eigenvalue 1 is -6.38D-05 should be greater than 0.000000 Eigenvector: Z13 Z10 Y9 Y12 Z12 1 0.40684 -0.40677 0.34922 -0.34902 0.22636 Z9 Z15 Z7 X13 X10 1 -0.22622 -0.16902 0.16869 -0.15825 -0.15799 Angle between quadratic step and forces= 84.65 degrees. Linear search not attempted -- first point. TrRot= -0.000007 0.000000 -0.000011 0.000001 0.000003 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.26014 0.00002 0.00000 -0.00006 -0.00007 1.26007 Y1 2.46356 -0.00003 0.00000 -0.00006 -0.00006 2.46351 Z1 -0.34044 0.00001 0.00000 -0.00015 -0.00016 -0.34061 X2 -1.26569 -0.00002 0.00000 -0.00006 -0.00008 -1.26577 Y2 2.46075 -0.00003 0.00000 -0.00006 -0.00006 2.46068 Z2 -0.34034 0.00001 0.00000 0.00005 0.00004 -0.34030 X3 2.32820 0.00000 0.00000 -0.00017 -0.00019 2.32801 Y3 4.08027 0.00000 0.00000 -0.00003 -0.00002 4.08024 Z3 -1.02526 0.00000 0.00000 -0.00026 -0.00028 -1.02554 X4 -2.33739 0.00000 0.00000 -0.00007 -0.00009 -2.33748 Y4 4.07507 0.00000 0.00000 -0.00005 -0.00006 4.07501 Z4 -1.02508 0.00000 0.00000 0.00007 0.00007 -1.02501 X5 -2.64977 0.00002 0.00000 0.00014 0.00014 -2.64964 Y5 0.17322 0.00003 0.00000 0.00001 0.00000 0.17322 Z5 0.64764 -0.00001 0.00000 0.00016 0.00016 0.64780 X6 -2.56249 0.00000 0.00000 0.00061 0.00061 -2.56188 Y6 0.16864 0.00000 0.00000 -0.00023 -0.00024 0.16840 Z6 2.72615 0.00000 0.00000 0.00016 0.00016 2.72631 X7 -4.66040 0.00000 0.00000 0.00002 0.00001 -4.66038 Y7 0.24000 0.00000 0.00000 0.00000 -0.00001 0.23999 Z7 0.16320 0.00000 0.00000 0.00064 0.00064 0.16384 X8 -1.46656 -0.00004 0.00000 -0.00009 -0.00010 -1.46666 Y8 -2.30734 0.00000 0.00000 0.00010 0.00010 -2.30724 Z8 -0.36003 0.00000 0.00000 -0.00029 -0.00030 -0.36033 X9 -2.13991 0.00000 0.00000 0.00024 0.00023 -2.13969 Y9 -2.59480 0.00000 0.00000 0.00065 0.00065 -2.59415 Z9 -2.29555 0.00000 0.00000 -0.00049 -0.00049 -2.29604 X10 -2.19025 0.00000 0.00000 -0.00031 -0.00031 -2.19056 Y10 -3.89997 0.00000 0.00000 -0.00014 -0.00015 -3.90012 Z10 0.74733 0.00000 0.00000 -0.00079 -0.00079 0.74654 X11 1.47172 0.00004 0.00000 0.00006 0.00006 1.47178 Y11 -2.30413 -0.00001 0.00000 -0.00010 -0.00010 -2.30423 Z11 -0.35982 0.00000 0.00000 0.00019 0.00017 -0.35965 X12 2.14597 0.00000 0.00000 0.00029 0.00028 2.14625 Y12 -2.59060 0.00000 0.00000 -0.00060 -0.00060 -2.59119 Z12 -2.29517 0.00000 0.00000 0.00034 0.00032 -2.29485 X13 2.19871 0.00000 0.00000 -0.00027 -0.00027 2.19844 Y13 -3.89495 0.00000 0.00000 0.00011 0.00011 -3.89484 Z13 0.74800 0.00000 0.00000 0.00069 0.00067 0.74867 X14 2.64940 -0.00002 0.00000 -0.00007 -0.00007 2.64933 Y14 0.17917 0.00003 0.00000 0.00011 0.00011 0.17929 Z14 0.64754 -0.00001 0.00000 -0.00008 -0.00010 0.64745 X15 4.65985 0.00000 0.00000 -0.00004 -0.00005 4.65979 Y15 0.25043 0.00000 0.00000 0.00008 0.00008 0.25051 Z15 0.16300 0.00000 0.00000 -0.00001 -0.00003 0.16297 X16 2.56224 0.00000 0.00000 -0.00010 -0.00010 2.56215 Y16 0.17454 0.00000 0.00000 0.00023 0.00023 0.17477 Z16 2.72605 0.00000 0.00000 -0.00006 -0.00008 2.72597 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-9.109637D-09 Optimization completed. -- Stationary point found. 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0 days 0 hours 3 minutes 19.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 13:36:24 2018.