Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3044. 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 02-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\fianl fo r MOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.56966 0.26316 0. H -2.25541 0.63361 0.97081 H -2.45396 -0.80706 -0.10881 C -3.45179 0.96603 -0.79473 H -4.03681 0.44759 -1.55389 C -3.45443 2.37716 -0.79478 C -2.57517 3.08344 0.00001 H -2.46306 4.15398 -0.10914 H -4.04131 2.89332 -1.55408 H -2.25938 2.71421 0.97076 C -0.73529 0.98541 -0.76354 H -0.89743 0.43289 -1.68118 H -0.2066 0.43025 0.00117 C -0.73755 2.36713 -0.76373 H -0.21095 2.92435 0.00086 H -0.9021 2.91896 -1.68133 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C7 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1141 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3797 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(7,14) 2.115 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3618 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7577 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.4337 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9532 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0533 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9433 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1428 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7059 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3433 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 120.7096 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 118.3411 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 120.142 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 120.9602 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 121.7628 calculate D2E/DX2 analytically ! ! A15 A(6,7,14) 99.9219 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 113.3682 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 102.0433 calculate D2E/DX2 analytically ! ! A18 A(10,7,14) 87.4186 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 90.1046 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 89.6242 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8932 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.1918 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6405 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9032 calculate D2E/DX2 analytically ! ! A25 A(7,14,11) 109.8797 calculate D2E/DX2 analytically ! ! A26 A(7,14,15) 89.6143 calculate D2E/DX2 analytically ! ! A27 A(7,14,16) 90.0784 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.913 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6474 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.1952 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -156.9355 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.5276 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.7228 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.2596 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 109.9085 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -59.6283 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 167.404 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 53.2123 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -69.7316 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 54.0562 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -60.1355 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) 176.9206 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -70.7908 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 175.0175 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 52.0736 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -0.0117 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,9) 169.714 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -169.7329 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) -0.0072 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) 170.2281 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,10) -33.504 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,14) 59.6214 calculate D2E/DX2 analytically ! ! D23 D(9,6,7,8) 0.6869 calculate D2E/DX2 analytically ! ! D24 D(9,6,7,10) 156.9547 calculate D2E/DX2 analytically ! ! D25 D(9,6,7,14) -109.9198 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,11) -52.0736 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,15) -175.021 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,16) 70.7838 calculate D2E/DX2 analytically ! ! D29 D(8,7,14,11) -176.9163 calculate D2E/DX2 analytically ! ! D30 D(8,7,14,15) 60.1363 calculate D2E/DX2 analytically ! ! D31 D(8,7,14,16) -54.0589 calculate D2E/DX2 analytically ! ! D32 D(10,7,14,11) 69.733 calculate D2E/DX2 analytically ! ! D33 D(10,7,14,15) -53.2144 calculate D2E/DX2 analytically ! ! D34 D(10,7,14,16) -167.4096 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,7) 0.0007 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.0163 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -102.4701 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,7) 102.5104 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.4739 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0396 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,7) -102.0318 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0162 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.4974 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569659 0.263158 0.000000 2 1 0 -2.255411 0.633611 0.970808 3 1 0 -2.453958 -0.807062 -0.108808 4 6 0 -3.451790 0.966034 -0.794729 5 1 0 -4.036806 0.447588 -1.553893 6 6 0 -3.454434 2.377160 -0.794782 7 6 0 -2.575173 3.083445 0.000012 8 1 0 -2.463056 4.153981 -0.109144 9 1 0 -4.041311 2.893322 -1.554082 10 1 0 -2.259376 2.714206 0.970762 11 6 0 -0.735294 0.985409 -0.763535 12 1 0 -0.897429 0.432887 -1.681182 13 1 0 -0.206596 0.430254 0.001171 14 6 0 -0.737545 2.367126 -0.763729 15 1 0 -0.210951 2.924352 0.000860 16 1 0 -0.902098 2.918956 -1.681329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085567 0.000000 3 H 1.081941 1.811223 0.000000 4 C 1.379777 2.158460 2.147097 0.000000 5 H 2.145022 3.095495 2.483511 1.089660 0.000000 6 C 2.425595 2.755890 3.407460 1.411128 2.153754 7 C 2.820292 2.654502 3.893916 2.425593 3.390978 8 H 3.893813 3.688146 4.961051 3.407437 4.278006 9 H 3.390972 3.830248 4.278008 2.153739 2.445738 10 H 2.654485 2.080599 3.688179 2.755887 3.830235 11 C 2.114126 2.332909 2.568156 2.716744 3.437135 12 H 2.377296 2.986211 2.536260 2.755867 3.141991 13 H 2.368964 2.275784 2.567817 3.384051 4.133888 14 C 2.892508 2.884027 3.667487 3.054692 3.897962 15 H 3.556045 3.219955 4.355061 3.869239 4.815473 16 H 3.558214 3.753410 4.331778 3.331800 3.993782 6 7 8 9 10 6 C 0.000000 7 C 1.379723 0.000000 8 H 2.147096 1.081912 0.000000 9 H 1.089672 2.144974 2.483545 0.000000 10 H 2.158451 1.085551 1.811252 3.095515 0.000000 11 C 3.054778 2.893080 3.667866 3.898057 2.884329 12 H 3.332293 3.559030 4.332324 3.994232 3.753948 13 H 3.869423 3.556625 4.355448 4.815657 3.220318 14 C 2.717085 2.115015 2.568797 3.437501 2.333429 15 H 3.384176 2.369569 2.568281 4.134062 2.276163 16 H 2.755708 2.377634 2.536463 3.141895 2.986254 11 12 13 14 15 11 C 0.000000 12 H 1.083349 0.000000 13 H 1.082818 1.818672 0.000000 14 C 1.381719 2.146756 2.149058 0.000000 15 H 2.149124 3.083491 2.494102 1.082773 0.000000 16 H 2.146805 2.486073 3.083532 1.083321 1.818646 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 0.376826 1.410670 0.509683 2 1 0 0.062578 1.040217 1.480491 3 1 0 0.261126 2.480890 0.400875 4 6 0 1.258957 0.707793 -0.285046 5 1 0 1.843973 1.226239 -1.044210 6 6 0 1.261600 -0.703333 -0.285099 7 6 0 0.382338 -1.409617 0.509695 8 1 0 0.270220 -2.480153 0.400539 9 1 0 1.848476 -1.219495 -1.044399 10 1 0 0.066541 -1.040378 1.480445 11 6 0 -1.457539 0.688420 -0.253852 12 1 0 -1.295404 1.240942 -1.171499 13 1 0 -1.986237 1.243575 0.510854 14 6 0 -1.455289 -0.693297 -0.254046 15 1 0 -1.981884 -1.250523 0.510543 16 1 0 -1.290737 -1.245127 -1.171646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994999 3.8662271 2.4557746 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.712097979160 2.665779429424 0.963161161345 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 0.712097979160 2.665779429424 0.963161161345 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 0.712097979160 2.665779429424 0.963161161345 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.712097979160 2.665779429424 0.963161161345 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.118254836323 1.965725125759 2.797722408959 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.118254836323 1.965725125759 2.797722408959 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 0.493456177085 4.688202282846 0.757543840278 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 0.493456177085 4.688202282846 0.757543840278 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.379083062221 1.337535129082 -0.538658998518 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 2.379083062221 1.337535129082 -0.538658998518 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 2.379083062221 1.337535129082 -0.538658998518 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.379083062221 1.337535129082 -0.538658998518 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 3.484603764372 2.317255317817 -1.973271048464 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 3.484603764372 2.317255317817 -1.973271048464 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 2.384077650546 -1.329106553373 -0.538759154003 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 2.384077650546 -1.329106553373 -0.538759154003 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 2.384077650546 -1.329106553373 -0.538759154003 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 2.384077650546 -1.329106553373 -0.538759154003 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.722514236488 -2.663790623932 0.963183838058 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 0.722514236488 -2.663790623932 0.963183838058 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 0.722514236488 -2.663790623932 0.963183838058 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.722514236488 -2.663790623932 0.963183838058 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.510642410008 -4.686810332533 0.756908892297 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.510642410008 -4.686810332533 0.756908892297 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 3.493113778430 -2.304512141967 -1.973628206703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 3.493113778430 -2.304512141967 -1.973628206703 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.125744876342 -1.966029622883 2.797635481557 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 0.125744876342 -1.966029622883 2.797635481557 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -2.754350444225 1.300925241933 -0.479710881528 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 -2.754350444225 1.300925241933 -0.479710881528 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 -2.754350444225 1.300925241933 -0.479710881528 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -2.754350444225 1.300925241933 -0.479710881528 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -2.447958974259 2.345040292046 -2.213812398192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -2.447958974259 2.345040292046 -2.213812398192 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -3.753444144371 2.350016845453 0.965374030646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -3.753444144371 2.350016845453 0.965374030646 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 -2.750098479765 -1.310141484165 -0.480077488398 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 38 SP 3 bf 93 - 96 -2.750098479765 -1.310141484165 -0.480077488398 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 39 SP 1 bf 97 - 100 -2.750098479765 -1.310141484165 -0.480077488398 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 -2.750098479765 -1.310141484165 -0.480077488398 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -3.745217652555 -2.363145328825 0.964786325819 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -3.745217652555 -2.363145328825 0.964786325819 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -2.439139097925 -2.352949271523 -2.214090187934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -2.439139097925 -2.352949271523 -2.214090187934 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2744581076 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= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19629291. 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) = -234.541393562 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-01 1.57D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-03 2.21D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.42D-05 1.18D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.60D-08 4.49D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.21D-11 9.11D-07. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.75D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 249 with 51 vectors. 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18538 -10.18536 -10.17961 -10.17900 -10.17126 Alpha occ. eigenvalues -- -10.17077 -0.80664 -0.73962 -0.71515 -0.61640 Alpha occ. eigenvalues -- -0.57972 -0.51440 -0.48706 -0.46371 -0.41959 Alpha occ. eigenvalues -- -0.40554 -0.39954 -0.36717 -0.35183 -0.33846 Alpha occ. eigenvalues -- -0.33437 -0.22603 -0.21056 Alpha virt. eigenvalues -- 0.00473 0.02594 0.09397 0.11076 0.13666 Alpha virt. eigenvalues -- 0.14144 0.14608 0.15630 0.17529 0.20467 Alpha virt. eigenvalues -- 0.20498 0.23901 0.25125 0.29661 0.32937 Alpha virt. eigenvalues -- 0.36606 0.43166 0.47493 0.50739 0.51825 Alpha virt. eigenvalues -- 0.56251 0.56580 0.57792 0.61184 0.63289 Alpha virt. eigenvalues -- 0.64116 0.65190 0.68952 0.69691 0.75893 Alpha virt. eigenvalues -- 0.76321 0.82447 0.85016 0.86556 0.86615 Alpha virt. eigenvalues -- 0.87178 0.88494 0.89807 0.93931 0.96297 Alpha virt. eigenvalues -- 0.97064 0.99161 1.02600 1.07139 1.10230 Alpha virt. eigenvalues -- 1.13221 1.18737 1.26086 1.27697 1.40305 Alpha virt. eigenvalues -- 1.45833 1.50173 1.56751 1.63708 1.64407 Alpha virt. eigenvalues -- 1.72911 1.77024 1.80372 1.93460 1.94241 Alpha virt. eigenvalues -- 1.97422 1.97545 2.02714 2.05898 2.07437 Alpha virt. eigenvalues -- 2.09486 2.15024 2.20919 2.21857 2.23709 Alpha virt. eigenvalues -- 2.28202 2.29108 2.45372 2.54450 2.57899 Alpha virt. eigenvalues -- 2.61870 2.61963 2.70354 2.71675 2.87639 Alpha virt. eigenvalues -- 3.05721 4.14063 4.23929 4.28205 4.31149 Alpha virt. eigenvalues -- 4.44571 4.54438 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18538 -10.18536 -10.17961 -10.17900 -10.17126 1 1 C 1S 0.89186 0.43611 -0.00067 0.00067 -0.01532 2 2S 0.04530 0.02159 -0.00044 0.00067 -0.00102 3 2PX -0.00029 -0.00004 -0.00002 0.00010 -0.00023 4 2PY -0.00027 0.00007 0.00004 -0.00002 0.00011 5 2PZ -0.00008 -0.00008 0.00000 0.00004 0.00014 6 3S -0.01858 -0.00547 0.00191 -0.00315 0.00275 7 3PX 0.00053 0.00010 -0.00088 0.00099 0.00102 8 3PY 0.00273 -0.00059 -0.00057 0.00085 -0.00070 9 3PZ 0.00113 0.00039 -0.00031 0.00053 -0.00061 10 4XX -0.00814 -0.00419 0.00002 -0.00004 -0.00001 11 4YY -0.00789 -0.00405 -0.00011 0.00014 0.00010 12 4ZZ -0.00798 -0.00408 -0.00011 0.00014 0.00005 13 4XY -0.00020 -0.00009 0.00009 -0.00013 0.00002 14 4XZ -0.00019 -0.00015 0.00004 -0.00006 0.00008 15 4YZ -0.00006 0.00000 0.00005 -0.00007 -0.00005 16 2 H 1S 0.00019 -0.00016 -0.00015 0.00018 -0.00006 17 2S 0.00309 0.00065 -0.00016 0.00021 -0.00001 18 3 H 1S -0.00014 -0.00008 -0.00006 0.00008 -0.00003 19 2S 0.00188 0.00145 -0.00005 0.00022 0.00010 20 4 C 1S 0.01898 0.00960 -0.00054 0.00025 0.69385 21 2S 0.00060 0.00021 -0.00018 0.00019 0.03437 22 2PX 0.00011 0.00010 0.00010 -0.00005 -0.00022 23 2PY -0.00019 -0.00006 0.00001 0.00002 0.00023 24 2PZ -0.00020 -0.00014 0.00001 0.00003 0.00001 25 3S 0.00609 0.00110 0.00021 -0.00008 -0.00744 26 3PX -0.00252 -0.00016 -0.00002 -0.00021 0.00076 27 3PY 0.00102 0.00041 0.00001 0.00025 -0.00084 28 3PZ 0.00222 0.00012 -0.00012 0.00017 -0.00038 29 4XX -0.00031 -0.00017 -0.00004 0.00002 -0.00664 30 4YY -0.00041 -0.00011 -0.00007 0.00008 -0.00669 31 4ZZ -0.00034 -0.00019 -0.00013 0.00008 -0.00660 32 4XY 0.00008 0.00006 0.00000 -0.00002 -0.00003 33 4XZ 0.00010 0.00001 0.00002 0.00000 -0.00012 34 4YZ -0.00013 -0.00006 0.00006 -0.00005 0.00000 35 5 H 1S -0.00005 -0.00009 0.00003 0.00000 -0.00029 36 2S 0.00039 0.00008 -0.00018 0.00011 0.00138 37 6 C 1S -0.00911 0.01927 -0.00054 -0.00027 0.70953 38 2S -0.00034 0.00053 -0.00018 -0.00019 0.03516 39 2PX -0.00002 0.00015 0.00010 0.00005 -0.00023 40 2PY -0.00011 0.00016 -0.00001 0.00002 -0.00023 41 2PZ 0.00007 -0.00023 0.00001 -0.00003 0.00001 42 3S -0.00413 0.00460 0.00020 0.00009 -0.00781 43 3PX 0.00188 -0.00167 -0.00002 0.00021 0.00081 44 3PY 0.00056 -0.00096 -0.00002 0.00025 0.00077 45 3PZ -0.00168 0.00145 -0.00012 -0.00017 -0.00042 46 4XX 0.00013 -0.00032 -0.00004 -0.00002 -0.00679 47 4YY 0.00025 -0.00034 -0.00007 -0.00008 -0.00683 48 4ZZ 0.00015 -0.00036 -0.00013 -0.00008 -0.00674 49 4XY 0.00003 -0.00010 0.00000 -0.00002 0.00003 50 4XZ -0.00007 0.00007 0.00002 0.00000 -0.00013 51 4YZ -0.00006 0.00012 -0.00005 -0.00005 -0.00001 52 7 C 1S -0.43634 0.89175 -0.00065 -0.00068 -0.01569 53 2S -0.02251 0.04485 -0.00042 -0.00069 -0.00104 54 2PX 0.00021 -0.00022 -0.00002 -0.00010 -0.00023 55 2PY -0.00026 0.00011 -0.00004 -0.00002 -0.00012 56 2PZ 0.00002 -0.00012 0.00000 -0.00003 0.00014 57 3S 0.01130 -0.01572 0.00182 0.00320 0.00285 58 3PX -0.00037 0.00040 -0.00085 -0.00102 0.00105 59 3PY 0.00251 -0.00121 0.00054 0.00086 0.00074 60 3PZ -0.00065 0.00100 -0.00030 -0.00054 -0.00062 61 4XX 0.00386 -0.00831 0.00002 0.00005 -0.00001 62 4YY 0.00374 -0.00804 -0.00011 -0.00015 0.00010 63 4ZZ 0.00379 -0.00812 -0.00011 -0.00014 0.00005 64 4XY -0.00011 0.00019 -0.00008 -0.00013 -0.00002 65 4XZ 0.00006 -0.00023 0.00004 0.00006 0.00008 66 4YZ -0.00005 0.00003 -0.00005 -0.00007 0.00006 67 8 H 1S 0.00006 -0.00015 -0.00005 -0.00008 -0.00003 68 2S -0.00060 0.00230 -0.00004 -0.00022 0.00010 69 9 H 1S -0.00001 -0.00010 0.00003 0.00000 -0.00029 70 2S -0.00026 0.00030 -0.00017 -0.00012 0.00140 71 10 H 1S -0.00025 -0.00001 -0.00014 -0.00018 -0.00006 72 2S -0.00204 0.00241 -0.00015 -0.00021 -0.00001 73 11 C 1S 0.00056 0.00034 0.71195 -0.69219 0.00044 74 2S -0.00081 -0.00013 0.03540 -0.03523 -0.00014 75 2PX 0.00004 0.00003 0.00022 -0.00024 -0.00017 76 2PY -0.00007 0.00003 0.00023 0.00030 0.00005 77 2PZ 0.00001 0.00000 0.00011 -0.00012 0.00005 78 3S 0.00466 0.00053 -0.00860 0.01665 0.00027 79 3PX 0.00208 0.00001 -0.00066 0.00144 0.00050 80 3PY 0.00054 0.00047 -0.00116 -0.00226 -0.00013 81 3PZ 0.00096 0.00004 -0.00023 0.00055 -0.00027 82 4XX 0.00004 0.00000 -0.00680 0.00638 -0.00005 83 4YY -0.00024 -0.00003 -0.00663 0.00573 -0.00008 84 4ZZ -0.00017 -0.00008 -0.00658 0.00616 -0.00014 85 4XY 0.00006 0.00008 -0.00010 -0.00001 0.00002 86 4XZ 0.00011 0.00003 -0.00012 0.00012 -0.00002 87 4YZ 0.00001 0.00003 -0.00003 -0.00001 -0.00005 88 12 H 1S -0.00031 -0.00003 -0.00012 -0.00013 -0.00014 89 2S -0.00018 -0.00009 0.00195 -0.00186 0.00000 90 13 H 1S -0.00025 -0.00001 -0.00016 -0.00009 0.00003 91 2S -0.00054 -0.00023 0.00195 -0.00186 0.00034 92 14 C 1S -0.00023 0.00061 0.69186 0.71227 0.00044 93 2S 0.00056 -0.00061 0.03437 0.03623 -0.00014 94 2PX -0.00001 0.00005 0.00021 0.00024 -0.00017 95 2PY -0.00008 0.00002 -0.00024 0.00030 -0.00005 96 2PZ -0.00001 0.00001 0.00010 0.00012 0.00005 97 3S -0.00335 0.00328 -0.00811 -0.01689 0.00029 98 3PX -0.00164 0.00128 -0.00063 -0.00145 0.00053 99 3PY 0.00013 -0.00070 0.00122 -0.00223 0.00015 100 3PZ -0.00073 0.00062 -0.00022 -0.00055 -0.00030 101 4XX -0.00003 0.00003 -0.00661 -0.00657 -0.00005 102 4YY 0.00017 -0.00017 -0.00646 -0.00592 -0.00008 103 4ZZ 0.00008 -0.00017 -0.00641 -0.00635 -0.00014 104 4XY 0.00000 -0.00009 0.00010 -0.00001 -0.00002 105 4XZ -0.00007 0.00010 -0.00011 -0.00012 -0.00002 106 4YZ -0.00001 -0.00003 0.00003 -0.00001 0.00005 107 15 H 1S 0.00020 -0.00016 -0.00016 0.00009 0.00003 108 2S 0.00028 -0.00051 0.00189 0.00191 0.00035 109 16 H 1S 0.00023 -0.00021 -0.00012 0.00012 -0.00015 110 2S 0.00009 -0.00018 0.00190 0.00191 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.17077 -0.80664 -0.73962 -0.71515 -0.61640 1 1 C 1S -0.01523 -0.09026 0.02094 -0.12970 -0.10334 2 2S -0.00086 0.16851 -0.04201 0.25022 0.20429 3 2PX -0.00013 0.03140 -0.04633 0.03620 -0.03157 4 2PY 0.00009 -0.04302 0.01497 -0.00658 0.04735 5 2PZ 0.00008 -0.03069 0.01532 -0.02922 0.06179 6 3S 0.00448 0.13930 -0.03005 0.22983 0.19614 7 3PX 0.00113 -0.00072 -0.01128 -0.00083 -0.01664 8 3PY -0.00156 -0.01486 0.00370 -0.00128 0.01529 9 3PZ -0.00054 -0.00333 0.00075 0.00039 0.01980 10 4XX -0.00007 -0.00369 0.00209 -0.00590 -0.00884 11 4YY 0.00000 0.00109 -0.00071 0.00018 0.00278 12 4ZZ 0.00003 -0.00133 -0.00006 -0.00091 -0.00081 13 4XY 0.00003 -0.00380 0.00423 -0.00372 0.00149 14 4XZ 0.00017 -0.00594 0.00395 -0.00747 -0.00249 15 4YZ -0.00009 0.00190 -0.00117 -0.00079 -0.00721 16 2 H 1S -0.00015 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0.77784 -1.02891 0.16798 0.16670 -0.10009 100 3PZ 0.44773 0.74428 0.28051 0.31674 0.04200 101 4XX -0.30750 0.51018 0.00421 -0.01422 -0.76705 102 4YY 0.70378 -0.76964 0.03341 0.04139 -0.71019 103 4ZZ -0.45811 0.29412 0.00178 -0.01625 -0.75137 104 4XY 0.20951 0.18440 0.06733 0.02020 -0.00324 105 4XZ -0.11069 -0.05291 0.01898 0.01172 0.01654 106 4YZ -0.58134 -0.57408 -0.12088 -0.04839 -0.01529 107 15 H 1S -0.30780 -0.39142 -0.12046 -0.06377 0.06067 108 2S -0.01822 -0.22728 0.00177 -0.13236 -0.23129 109 16 H 1S 0.41346 0.36178 0.06488 0.07063 0.09288 110 2S 0.10739 0.03550 0.04525 0.10309 -0.20561 106 107 108 109 110 V V V V V Eigenvalues -- 4.23929 4.28205 4.31149 4.44571 4.54438 1 1 C 1S 0.02008 -0.33252 -0.26932 0.13753 -0.24593 2 2S -0.02866 1.87494 1.27435 -0.35955 1.14796 3 2PX -0.05921 -0.07075 0.07715 0.01805 -0.08702 4 2PY 0.04641 0.07240 0.04508 -0.02517 0.13453 5 2PZ 0.05420 0.09078 -0.01092 0.00218 0.11119 6 3S -0.02107 1.91234 1.48767 -1.31736 2.42918 7 3PX 0.19657 -0.06406 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-0.30752 0.20273 0.36881 28 3PZ -0.02644 -0.11358 -0.06144 0.02009 -0.46727 29 4XX 0.80622 0.45886 -0.80079 0.20369 1.04675 30 4YY 0.74718 0.37995 -1.00356 0.29701 1.33123 31 4ZZ 0.85069 0.45129 -0.79691 0.23856 1.05814 32 4XY -0.01946 -0.10160 -0.00497 0.00161 -0.14632 33 4XZ -0.03125 -0.08978 -0.05030 0.03456 -0.11854 34 4YZ -0.00046 0.10013 0.03216 -0.03866 0.13122 35 5 H 1S -0.09587 -0.00721 0.07234 -0.02832 -0.07222 36 2S 0.18645 0.07153 -0.14555 0.04210 0.10276 37 6 C 1S 0.21377 0.09965 0.21972 -0.07159 -0.26754 38 2S -1.23385 -0.53674 -1.28154 0.29231 1.44140 39 2PX -0.06668 -0.12824 -0.00482 0.00285 0.13606 40 2PY -0.05420 -0.11541 0.18273 -0.05964 -0.07904 41 2PZ 0.02353 0.12427 -0.02310 0.00764 -0.12187 42 3S -0.73269 -0.80009 -0.83563 0.29977 2.81432 43 3PX 0.09364 0.15552 -0.03234 0.02443 -0.57471 44 3PY 0.03701 0.12569 -0.30771 0.20287 0.36655 45 3PZ -0.02629 -0.11364 0.06145 -0.02006 0.46737 46 4XX 0.80726 0.45813 0.80007 -0.20356 -1.04577 47 4YY 0.74879 0.38068 1.00280 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0.40842 77 2PZ 0.00000 0.40086 78 3S 0.00000 0.00000 0.27943 79 3PX 0.00000 0.00000 0.00000 0.14967 80 3PY 0.08347 0.00000 0.00000 0.00000 0.06011 81 3PZ 0.00000 0.10068 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.00665 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.00055 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00208 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.02459 0.07136 0.04236 0.00076 0.01505 89 2S 0.01354 0.04433 0.02191 -0.00006 0.01162 90 13 H 1S 0.02476 0.04955 0.04174 0.01412 0.01260 91 2S 0.01375 0.03025 0.02057 0.01799 0.00930 92 14 C 1S -0.00300 0.00000 -0.00040 0.00000 -0.00174 93 2S 0.04322 0.00000 0.01153 0.00002 0.02192 94 2PX 0.00001 0.00000 -0.00003 0.02865 0.00002 95 2PY 0.09704 0.00000 0.03250 -0.00001 0.01967 96 2PZ 0.00000 0.00474 0.00000 0.00000 0.00000 97 3S 0.03245 0.00000 0.00684 0.00005 0.01238 98 3PX 0.00001 0.00000 -0.00005 0.04553 0.00003 99 3PY 0.01968 0.00000 0.01246 -0.00003 0.00352 100 3PZ 0.00000 0.00492 0.00000 0.00000 0.00000 101 4XX -0.00110 0.00000 -0.00115 0.00000 -0.00090 102 4YY 0.00164 0.00000 0.00336 0.00000 0.00039 103 4ZZ -0.00133 0.00000 -0.00154 0.00000 -0.00153 104 4XY 0.00000 0.00000 0.00000 0.00138 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00233 0.00000 0.00000 0.00000 107 15 H 1S -0.00049 -0.00011 -0.00286 -0.00013 -0.00298 108 2S -0.00577 -0.00189 -0.00984 0.00030 -0.00732 109 16 H 1S -0.00048 -0.00013 -0.00214 0.00006 -0.00253 110 2S -0.00563 -0.00172 -0.00764 -0.00038 -0.00608 81 82 83 84 85 81 3PZ 0.08588 82 4XX 0.00000 0.00100 83 4YY 0.00000 -0.00001 0.00063 84 4ZZ 0.00000 0.00003 -0.00010 0.00096 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00082 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.04036 -0.00087 -0.00071 0.00338 0.00009 89 2S 0.04111 -0.00123 -0.00101 0.00296 0.00003 90 13 H 1S 0.02582 -0.00020 -0.00073 0.00101 0.00106 91 2S 0.02313 0.00056 -0.00103 0.00083 0.00020 92 14 C 1S 0.00000 0.00000 -0.00028 0.00000 0.00000 93 2S 0.00000 -0.00046 0.00328 -0.00059 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00217 95 2PY 0.00000 -0.00110 0.00164 -0.00133 0.00000 96 2PZ 0.00492 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 -0.00115 0.00336 -0.00154 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00139 99 3PY 0.00000 -0.00091 0.00039 -0.00153 0.00000 100 3PZ 0.00591 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00002 -0.00006 0.00001 0.00000 102 4YY 0.00000 -0.00006 0.00002 -0.00001 0.00000 103 4ZZ 0.00000 0.00001 -0.00001 0.00002 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00105 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00059 0.00000 0.00003 0.00000 0.00003 108 2S -0.00311 0.00012 -0.00002 0.00019 0.00014 109 16 H 1S -0.00100 0.00000 0.00003 0.00000 0.00000 110 2S -0.00287 0.00018 0.00001 0.00009 0.00001 86 87 88 89 90 86 4XZ 0.00053 87 4YZ 0.00000 0.00153 88 12 H 1S 0.00016 0.00326 0.21360 89 2S 0.00000 0.00069 0.10442 0.13254 90 13 H 1S 0.00186 0.00233 -0.00053 -0.00806 0.21401 91 2S 0.00031 0.00055 -0.00845 -0.02441 0.10808 92 14 C 1S 0.00000 0.00000 0.00000 0.00020 0.00000 93 2S 0.00000 0.00000 -0.00020 -0.00327 -0.00021 94 2PX 0.00000 0.00000 -0.00001 -0.00024 -0.00001 95 2PY 0.00000 0.00000 -0.00048 -0.00564 -0.00048 96 2PZ 0.00000 0.00233 -0.00013 -0.00172 -0.00011 97 3S 0.00000 0.00000 -0.00215 -0.00764 -0.00286 98 3PX 0.00000 0.00000 0.00006 -0.00036 -0.00014 99 3PY 0.00000 0.00000 -0.00253 -0.00609 -0.00298 100 3PZ 0.00000 0.00105 -0.00100 -0.00287 -0.00060 101 4XX 0.00000 0.00000 0.00000 0.00018 0.00000 102 4YY 0.00000 0.00000 0.00004 0.00001 0.00003 103 4ZZ 0.00000 0.00000 0.00000 0.00009 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00001 0.00003 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 -0.00039 0.00009 0.00039 0.00006 107 15 H 1S 0.00000 0.00006 0.00000 0.00036 -0.00001 108 2S -0.00001 0.00027 0.00036 0.00393 -0.00111 109 16 H 1S 0.00000 0.00009 -0.00002 -0.00117 0.00000 110 2S 0.00000 0.00039 -0.00117 -0.00571 0.00036 91 92 93 94 95 91 2S 0.14268 92 14 C 1S 0.00021 2.05375 93 2S -0.00335 -0.01317 0.31578 94 2PX 0.00005 0.00000 0.00000 0.34484 95 2PY -0.00576 0.00000 0.00000 0.00000 0.40849 96 2PZ -0.00189 0.00000 0.00000 0.00000 0.00000 97 3S -0.00985 -0.03314 0.22721 0.00000 0.00000 98 3PX 0.00030 0.00000 0.00000 0.12612 0.00000 99 3PY -0.00731 0.00000 0.00000 0.00000 0.08341 100 3PZ -0.00311 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00012 -0.00098 -0.00931 0.00000 0.00000 102 4YY -0.00002 -0.00138 -0.00047 0.00000 0.00000 103 4ZZ 0.00019 -0.00150 0.00076 0.00000 0.00000 104 4XY 0.00014 0.00000 0.00000 0.00000 0.00000 105 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00027 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00111 -0.00201 0.03177 0.02373 0.02496 108 2S -0.00573 -0.00106 0.01531 0.01685 0.01387 109 16 H 1S 0.00036 -0.00202 0.03249 0.00239 0.02453 110 2S 0.00393 -0.00116 0.01687 0.00111 0.01351 96 97 98 99 100 96 2PZ 0.40086 97 3S 0.00000 0.27935 98 3PX 0.00000 0.00000 0.14989 99 3PY 0.00000 0.00000 0.00000 0.05995 100 3PZ 0.10069 0.00000 0.00000 0.00000 0.08590 101 4XX 0.00000 -0.00667 0.00000 0.00000 0.00000 102 4YY 0.00000 -0.00053 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00208 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.04954 0.04175 0.01402 0.01271 0.02582 108 2S 0.03025 0.02059 0.01788 0.00941 0.02313 109 16 H 1S 0.07137 0.04236 0.00079 0.01502 0.04036 110 2S 0.04433 0.02191 -0.00004 0.01160 0.04111 101 102 103 104 105 101 4XX 0.00100 102 4YY -0.00001 0.00063 103 4ZZ 0.00003 -0.00010 0.00096 104 4XY 0.00000 0.00000 0.00000 0.00082 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00053 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00021 -0.00073 0.00101 0.00107 0.00185 108 2S 0.00055 -0.00101 0.00083 0.00020 0.00031 109 16 H 1S -0.00087 -0.00071 0.00338 0.00009 0.00017 110 2S -0.00122 -0.00102 0.00296 0.00004 0.00000 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00235 0.21401 108 2S 0.00055 0.10807 0.14266 109 16 H 1S 0.00325 -0.00053 -0.00845 0.21360 110 2S 0.00068 -0.00806 -0.02441 0.10441 0.13253 Gross orbital populations: 1 1 1 C 1S 1.99227 2 2S 0.69866 3 2PX 0.61147 4 2PY 0.72870 5 2PZ 0.70264 6 3S 0.62748 7 3PX 0.36319 8 3PY 0.29478 9 3PZ 0.31553 10 4XX -0.01458 11 4YY 0.01044 12 4ZZ 0.00324 13 4XY 0.00421 14 4XZ 0.00507 15 4YZ 0.00510 16 2 H 1S 0.53062 17 2S 0.31033 18 3 H 1S 0.53253 19 2S 0.32462 20 4 C 1S 1.99188 21 2S 0.70646 22 2PX 0.65298 23 2PY 0.74693 24 2PZ 0.67673 25 3S 0.49022 26 3PX 0.30934 27 3PY 0.19941 28 3PZ 0.29631 29 4XX -0.01100 30 4YY 0.00147 31 4ZZ -0.00655 32 4XY 0.00876 33 4XZ 0.00546 34 4YZ 0.00981 35 5 H 1S 0.53243 36 2S 0.34861 37 6 C 1S 1.99188 38 2S 0.70647 39 2PX 0.65292 40 2PY 0.74699 41 2PZ 0.67673 42 3S 0.49021 43 3PX 0.30966 44 3PY 0.19912 45 3PZ 0.29626 46 4XX -0.01101 47 4YY 0.00145 48 4ZZ -0.00654 49 4XY 0.00876 50 4XZ 0.00547 51 4YZ 0.00981 52 7 C 1S 1.99227 53 2S 0.69868 54 2PX 0.61106 55 2PY 0.72909 56 2PZ 0.70266 57 3S 0.62745 58 3PX 0.36343 59 3PY 0.29461 60 3PZ 0.31553 61 4XX -0.01462 62 4YY 0.01049 63 4ZZ 0.00324 64 4XY 0.00420 65 4XZ 0.00507 66 4YZ 0.00510 67 8 H 1S 0.53254 68 2S 0.32461 69 9 H 1S 0.53243 70 2S 0.34861 71 10 H 1S 0.53061 72 2S 0.31034 73 11 C 1S 1.99215 74 2S 0.69514 75 2PX 0.59223 76 2PY 0.74493 77 2PZ 0.70932 78 3S 0.60389 79 3PX 0.39585 80 3PY 0.22689 81 3PZ 0.32575 82 4XX -0.01807 83 4YY 0.00272 84 4ZZ 0.00544 85 4XY 0.00672 86 4XZ 0.00344 87 4YZ 0.01232 88 12 H 1S 0.52963 89 2S 0.31425 90 13 H 1S 0.53009 91 2S 0.32176 92 14 C 1S 1.99215 93 2S 0.69516 94 2PX 0.59205 95 2PY 0.74508 96 2PZ 0.70931 97 3S 0.60386 98 3PX 0.39607 99 3PY 0.22673 100 3PZ 0.32575 101 4XX -0.01810 102 4YY 0.00275 103 4ZZ 0.00543 104 4XY 0.00671 105 4XZ 0.00342 106 4YZ 0.01233 107 15 H 1S 0.53010 108 2S 0.32176 109 16 H 1S 0.52964 110 2S 0.31425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.116510 0.371150 0.362955 0.539423 -0.060368 -0.043772 2 H 0.371150 0.568712 -0.043392 -0.027386 0.005110 -0.013861 3 H 0.362955 -0.043392 0.573617 -0.027012 -0.006793 0.005485 4 C 0.539423 -0.027386 -0.027012 4.799656 0.370673 0.580918 5 H -0.060368 0.005110 -0.006793 0.370673 0.616169 -0.044171 6 C -0.043772 -0.013861 0.005485 0.580918 -0.044171 4.799471 7 C -0.034468 0.006180 0.000525 -0.043788 0.006704 0.539468 8 H 0.000524 -0.000099 -0.000010 0.005485 -0.000155 -0.027009 9 H 0.006704 -0.000012 -0.000155 -0.044180 -0.007815 0.370670 10 H 0.006180 0.007280 -0.000099 -0.013863 -0.000012 -0.027390 11 C 0.131860 -0.022237 -0.008399 -0.027245 0.000972 -0.032733 12 H -0.015220 0.001956 -0.001548 -0.004114 0.000817 0.000693 13 H -0.014106 -0.004215 0.000388 0.000703 -0.000087 0.001001 14 C -0.021720 -0.009070 0.001680 -0.032771 0.000006 -0.027183 15 H 0.001327 0.000829 -0.000047 0.001001 0.000009 0.000698 16 H 0.001222 -0.000003 -0.000047 0.000695 -0.000017 -0.004101 7 8 9 10 11 12 1 C -0.034468 0.000524 0.006704 0.006180 0.131860 -0.015220 2 H 0.006180 -0.000099 -0.000012 0.007280 -0.022237 0.001956 3 H 0.000525 -0.000010 -0.000155 -0.000099 -0.008399 -0.001548 4 C -0.043788 0.005485 -0.044180 -0.013863 -0.027245 -0.004114 5 H 0.006704 -0.000155 -0.007815 -0.000012 0.000972 0.000817 6 C 0.539468 -0.027009 0.370670 -0.027390 -0.032733 0.000693 7 C 5.116489 0.362968 -0.060369 0.371141 -0.021683 0.001224 8 H 0.362968 0.573583 -0.006792 -0.043396 0.001676 -0.000047 9 H -0.060369 -0.006792 0.616181 0.005111 0.000006 -0.000017 10 H 0.371141 -0.043396 0.005111 0.568674 -0.009056 -0.000003 11 C -0.021683 0.001676 0.000006 -0.009056 5.050353 0.383287 12 H 0.001224 -0.000047 -0.000017 -0.000003 0.383287 0.554983 13 H 0.001326 -0.000047 0.000009 0.000828 0.375237 -0.041441 14 C 0.131760 -0.008381 0.000973 -0.022183 0.547244 -0.033278 15 H -0.014070 0.000389 -0.000087 -0.004207 -0.037283 0.004650 16 H -0.015185 -0.001545 0.000817 0.001951 -0.033277 -0.008060 13 14 15 16 1 C -0.014106 -0.021720 0.001327 0.001222 2 H -0.004215 -0.009070 0.000829 -0.000003 3 H 0.000388 0.001680 -0.000047 -0.000047 4 C 0.000703 -0.032771 0.001001 0.000695 5 H -0.000087 0.000006 0.000009 -0.000017 6 C 0.001001 -0.027183 0.000698 -0.004101 7 C 0.001326 0.131760 -0.014070 -0.015185 8 H -0.000047 -0.008381 0.000389 -0.001545 9 H 0.000009 0.000973 -0.000087 0.000817 10 H 0.000828 -0.022183 -0.004207 0.001951 11 C 0.375237 0.547244 -0.037283 -0.033277 12 H -0.041441 -0.033278 0.004650 -0.008060 13 H 0.572851 -0.037280 -0.007968 0.004650 14 C -0.037280 5.050391 0.375254 0.383279 15 H -0.007968 0.375254 0.572810 -0.041449 16 H 0.004650 0.383279 -0.041449 0.554958 Mulliken charges: 1 1 C -0.348201 2 H 0.159058 3 H 0.142851 4 C -0.078196 5 H 0.118956 6 C -0.078183 7 C -0.348222 8 H 0.142856 9 H 0.118957 10 H 0.159044 11 C -0.298723 12 H 0.156118 13 H 0.148151 14 C -0.298721 15 H 0.148145 16 H 0.156111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046292 4 C 0.040760 6 C 0.040774 7 C -0.046322 11 C 0.005546 14 C 0.005534 APT charges: 1 1 C -0.799592 2 H 0.332707 3 H 0.511139 4 C -0.508983 5 H 0.487187 6 C -0.509015 7 C -0.799498 8 H 0.511129 9 H 0.487179 10 H 0.332663 11 C -0.854396 12 H 0.385490 13 H 0.446383 14 C -0.854144 15 H 0.446398 16 H 0.385354 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044254 4 C -0.021796 6 C -0.021836 7 C 0.044294 11 C -0.022524 14 C -0.022392 Electronic spatial extent (au): = 579.6263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4837 Y= -0.0006 Z= 0.0605 Tot= 0.4874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0577 YY= -35.5199 ZZ= -36.9767 XY= -0.0100 XZ= -2.7815 YZ= -0.0048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2063 YY= 2.3315 ZZ= 0.8748 XY= -0.0100 XZ= -2.7815 YZ= -0.0048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0883 YYY= -0.0079 ZZZ= 0.4361 XYY= -1.4326 XXY= 0.0077 XXZ= -1.3544 XZZ= -0.9353 YZZ= -0.0014 YYZ= -1.2273 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.3165 YYYY= -308.0828 ZZZZ= -105.2963 XXXY= -0.0454 XXXZ= -16.2776 YYYX= -0.0374 YYYZ= -0.0229 ZZZX= -3.3196 ZZZY= -0.0059 XXYY= -114.3242 XXZZ= -76.9043 YYZZ= -71.4191 XXYZ= -0.0122 YYXZ= -4.6741 ZZXY= -0.0029 N-N= 2.292744581076D+02 E-N=-1.000754553880D+03 KE= 2.323019606509D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185381 15.885049 2 O -10.185362 15.882531 3 O -10.179605 15.878139 4 O -10.179001 15.889243 5 O -10.171263 15.876294 6 O -10.170770 15.885922 7 O -0.806643 1.423214 8 O -0.739617 1.534038 9 O -0.715148 1.495444 10 O -0.616397 1.375873 11 O -0.579724 1.306137 12 O -0.514400 1.307181 13 O -0.487058 0.927933 14 O -0.463707 0.955492 15 O -0.419590 1.223820 16 O -0.405542 1.251580 17 O -0.399544 1.139155 18 O -0.367170 1.132904 19 O -0.351830 1.146441 20 O -0.338456 1.083753 21 O -0.334370 1.175958 22 O -0.226031 1.163153 23 O -0.210558 1.211726 24 V 0.004728 1.408374 25 V 0.025940 1.408456 26 V 0.093969 0.949165 27 V 0.110761 0.889440 28 V 0.136664 1.450056 29 V 0.141439 0.879353 30 V 0.146078 1.248316 31 V 0.156304 1.002380 32 V 0.175288 1.053576 33 V 0.204671 0.991833 34 V 0.204984 1.213883 35 V 0.239013 1.035294 36 V 0.251246 1.190379 37 V 0.296613 1.373480 38 V 0.329366 1.288237 39 V 0.366062 1.481781 40 V 0.431663 1.405773 41 V 0.474930 1.543768 42 V 0.507392 1.617676 43 V 0.518247 1.623786 44 V 0.562505 1.878138 45 V 0.565803 1.960816 46 V 0.577920 1.760442 47 V 0.611839 1.801255 48 V 0.632888 2.465213 49 V 0.641163 2.076665 50 V 0.651899 2.149798 51 V 0.689516 2.268487 52 V 0.696909 2.024078 53 V 0.758934 2.517669 54 V 0.763214 2.744624 55 V 0.824467 2.577099 56 V 0.850156 2.765769 57 V 0.865563 2.960035 58 V 0.866150 2.540028 59 V 0.871779 2.849623 60 V 0.884935 2.880875 61 V 0.898074 2.576054 62 V 0.939312 2.766995 63 V 0.962975 2.640419 64 V 0.970638 2.594749 65 V 0.991610 2.625579 66 V 1.026002 2.279813 67 V 1.071393 2.183194 68 V 1.102296 2.463919 69 V 1.132207 2.246180 70 V 1.187366 2.437235 71 V 1.260857 2.470719 72 V 1.276973 2.246569 73 V 1.403046 2.554563 74 V 1.458326 2.595759 75 V 1.501731 2.692381 76 V 1.567507 2.669191 77 V 1.637079 2.815319 78 V 1.644074 2.792754 79 V 1.729111 2.913489 80 V 1.770240 2.941295 81 V 1.803717 2.985288 82 V 1.934595 3.121621 83 V 1.942405 3.292791 84 V 1.974216 3.353123 85 V 1.975448 3.155283 86 V 2.027136 3.365648 87 V 2.058977 3.346354 88 V 2.074366 3.287428 89 V 2.094858 3.444066 90 V 2.150242 3.581516 91 V 2.209194 3.566840 92 V 2.218565 3.512091 93 V 2.237087 3.528179 94 V 2.282021 3.529356 95 V 2.291077 3.536611 96 V 2.453716 3.733791 97 V 2.544498 4.165322 98 V 2.578990 3.994832 99 V 2.618703 4.382420 100 V 2.619630 4.006112 101 V 2.703540 4.368128 102 V 2.716745 4.395717 103 V 2.876388 4.746402 104 V 3.057212 4.778448 105 V 4.140634 10.166636 106 V 4.239294 10.369041 107 V 4.282054 10.205853 108 V 4.311492 10.355037 109 V 4.445707 10.493307 110 V 4.544375 10.285515 Total kinetic energy from orbitals= 2.323019606509D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.807 -0.011 131.392 -8.673 -0.022 74.255 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022114932 -0.000324747 0.001410895 2 1 -0.005250017 -0.000076365 0.001286847 3 1 -0.003401426 -0.004529836 0.000298868 4 6 -0.019858945 0.023465249 -0.003280933 5 1 0.002145221 -0.000279037 -0.000133279 6 6 -0.019773851 -0.023548678 -0.003301872 7 6 0.022147370 0.000396398 0.001403051 8 1 -0.003426113 0.004536545 0.000302042 9 1 0.002144666 0.000286333 -0.000127625 10 1 -0.005241532 0.000054087 0.001290832 11 6 -0.009281438 -0.027184280 0.003662282 12 1 0.006191095 0.002033081 -0.002618703 13 1 0.007339781 0.001217522 -0.000620573 14 6 -0.009402951 0.027142051 0.003659556 15 1 0.007349237 -0.001180510 -0.000595802 16 1 0.006203970 -0.002007812 -0.002635585 ------------------------------------------------------------------- Cartesian Forces: Max 0.027184280 RMS 0.010119788 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021709210 RMS 0.004639726 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04371 0.00187 0.00605 0.01279 0.01466 Eigenvalues --- 0.01568 0.02003 0.02461 0.03136 0.03232 Eigenvalues --- 0.03353 0.03405 0.04210 0.04766 0.05432 Eigenvalues --- 0.05515 0.05525 0.05700 0.06182 0.06395 Eigenvalues --- 0.06629 0.07471 0.07548 0.11815 0.11996 Eigenvalues --- 0.13163 0.16791 0.17483 0.35142 0.35304 Eigenvalues --- 0.35651 0.35970 0.36378 0.36433 0.36780 Eigenvalues --- 0.36891 0.37034 0.37187 0.37533 0.47082 Eigenvalues --- 0.47163 0.51031 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 D2 1 -0.55923 -0.55899 0.20503 -0.20498 0.18365 D21 D1 D24 R14 A3 1 -0.18358 0.16591 -0.16583 0.12161 0.11366 RFO step: Lambda0=4.202614411D-03 Lambda=-8.06943260D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.04881877 RMS(Int)= 0.00057444 Iteration 2 RMS(Cart)= 0.00064895 RMS(Int)= 0.00028391 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00028391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 -0.00039 0.00000 -0.00315 -0.00315 2.04828 R2 2.04457 0.00409 0.00000 0.00781 0.00781 2.05239 R3 2.60740 0.01692 0.00000 0.00518 0.00494 2.61234 R4 3.99512 0.00274 0.00000 0.20267 0.20282 4.19794 R5 2.05916 -0.00093 0.00000 -0.00109 -0.00109 2.05807 R6 2.66665 -0.01603 0.00000 -0.00823 -0.00869 2.65796 R7 2.60730 0.01693 0.00000 0.00525 0.00501 2.61231 R8 2.05918 -0.00093 0.00000 -0.00111 -0.00111 2.05807 R9 2.04452 0.00410 0.00000 0.00785 0.00785 2.05237 R10 2.05139 -0.00039 0.00000 -0.00312 -0.00312 2.04827 R11 3.99680 0.00272 0.00000 0.20195 0.20210 4.19890 R12 2.04723 0.00025 0.00000 0.00075 0.00075 2.04798 R13 2.04623 0.00252 0.00000 0.00473 0.00473 2.05095 R14 2.61107 0.02171 0.00000 0.00679 0.00724 2.61831 R15 2.04615 0.00255 0.00000 0.00479 0.00479 2.05093 R16 2.04718 0.00027 0.00000 0.00079 0.00079 2.04797 A1 1.97854 0.00130 0.00000 0.01627 0.01642 1.99495 A2 2.12507 -0.00248 0.00000 -0.01372 -0.01326 2.11181 A3 1.52601 -0.00026 0.00000 -0.03205 -0.03209 1.49392 A4 2.11103 -0.00176 0.00000 -0.00883 -0.00956 2.10147 A5 1.78117 -0.00078 0.00000 0.02258 0.02310 1.80426 A6 1.74434 0.00801 0.00000 0.02343 0.02302 1.76736 A7 2.09689 -0.00058 0.00000 -0.01844 -0.01856 2.07833 A8 2.10672 -0.00108 0.00000 0.01541 0.01517 2.12189 A9 2.06548 0.00139 0.00000 -0.00268 -0.00293 2.06255 A10 2.10678 -0.00108 0.00000 0.01538 0.01514 2.12192 A11 2.06544 0.00139 0.00000 -0.00264 -0.00290 2.06254 A12 2.09687 -0.00059 0.00000 -0.01843 -0.01856 2.07832 A13 2.11115 -0.00176 0.00000 -0.00890 -0.00964 2.10151 A14 2.12516 -0.00247 0.00000 -0.01376 -0.01331 2.11185 A15 1.74397 0.00801 0.00000 0.02360 0.02318 1.76715 A16 1.97865 0.00130 0.00000 0.01623 0.01637 1.99502 A17 1.78099 -0.00078 0.00000 0.02276 0.02328 1.80427 A18 1.52574 -0.00026 0.00000 -0.03194 -0.03199 1.49375 A19 1.57262 0.00480 0.00000 0.00779 0.00763 1.58025 A20 1.56424 0.00475 0.00000 0.00912 0.00900 1.57324 A21 1.91800 -0.00361 0.00000 -0.01046 -0.01025 1.90775 A22 1.99302 0.00094 0.00000 0.01369 0.01365 2.00667 A23 2.10557 -0.00190 0.00000 -0.00821 -0.00795 2.09762 A24 2.11016 -0.00117 0.00000 -0.00653 -0.00679 2.10337 A25 1.91776 -0.00361 0.00000 -0.01038 -0.01018 1.90759 A26 1.56406 0.00475 0.00000 0.00920 0.00909 1.57316 A27 1.57216 0.00481 0.00000 0.00803 0.00787 1.58004 A28 2.11033 -0.00117 0.00000 -0.00663 -0.00689 2.10345 A29 2.10569 -0.00190 0.00000 -0.00828 -0.00802 2.09767 A30 1.99308 0.00095 0.00000 0.01369 0.01365 2.00673 D1 -2.73904 0.00369 0.00000 -0.04954 -0.04958 -2.78863 D2 0.58517 0.00531 0.00000 -0.01269 -0.01251 0.57266 D3 -0.01261 -0.00449 0.00000 -0.06398 -0.06373 -0.07635 D4 -2.97159 -0.00287 0.00000 -0.02714 -0.02666 -2.99825 D5 1.91827 -0.00053 0.00000 -0.02313 -0.02279 1.89548 D6 -1.04071 0.00109 0.00000 0.01371 0.01429 -1.02642 D7 2.92175 0.00129 0.00000 -0.00046 -0.00041 2.92134 D8 0.92873 0.00038 0.00000 -0.01409 -0.01410 0.91463 D9 -1.21705 0.00044 0.00000 -0.00850 -0.00821 -1.22525 D10 0.94346 0.00004 0.00000 -0.01125 -0.01094 0.93251 D11 -1.04956 -0.00087 0.00000 -0.02488 -0.02464 -1.07420 D12 3.08785 -0.00080 0.00000 -0.01930 -0.01874 3.06910 D13 -1.23553 -0.00083 0.00000 -0.01881 -0.01878 -1.25431 D14 3.05463 -0.00174 0.00000 -0.03244 -0.03248 3.02216 D15 0.90886 -0.00167 0.00000 -0.02686 -0.02658 0.88228 D16 -0.00020 0.00000 0.00000 0.00010 0.00010 -0.00011 D17 2.96207 -0.00178 0.00000 -0.03776 -0.03829 2.92378 D18 -2.96240 0.00179 0.00000 0.03796 0.03848 -2.92392 D19 -0.00013 0.00001 0.00000 0.00010 0.00010 -0.00003 D20 2.97104 0.00288 0.00000 0.02750 0.02702 2.99806 D21 -0.58476 -0.00530 0.00000 0.01252 0.01234 -0.57242 D22 1.04059 -0.00109 0.00000 -0.01365 -0.01424 1.02635 D23 0.01199 0.00450 0.00000 0.06434 0.06409 0.07608 D24 2.73938 -0.00369 0.00000 0.04937 0.04941 2.78879 D25 -1.91846 0.00053 0.00000 0.02319 0.02284 -1.89562 D26 -0.90886 0.00167 0.00000 0.02687 0.02659 -0.88226 D27 -3.05469 0.00174 0.00000 0.03250 0.03253 -3.02216 D28 1.23541 0.00083 0.00000 0.01887 0.01884 1.25425 D29 -3.08777 0.00080 0.00000 0.01929 0.01873 -3.06904 D30 1.04958 0.00087 0.00000 0.02492 0.02467 1.07425 D31 -0.94351 -0.00004 0.00000 0.01129 0.01098 -0.93253 D32 1.21707 -0.00044 0.00000 0.00851 0.00821 1.22528 D33 -0.92877 -0.00038 0.00000 0.01413 0.01415 -0.91462 D34 -2.92185 -0.00128 0.00000 0.00051 0.00046 -2.92139 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 1.78052 0.00295 0.00000 0.00121 0.00114 1.78166 D37 -1.78844 -0.00265 0.00000 0.00111 0.00095 -1.78749 D38 1.78914 0.00265 0.00000 -0.00145 -0.00129 1.78785 D39 -2.71353 0.00559 0.00000 -0.00024 -0.00015 -2.71368 D40 0.00069 0.00000 0.00000 -0.00034 -0.00034 0.00036 D41 -1.78079 -0.00294 0.00000 -0.00110 -0.00103 -1.78182 D42 -0.00028 0.00000 0.00000 0.00012 0.00011 -0.00017 D43 2.71394 -0.00560 0.00000 0.00001 -0.00007 2.71387 Item Value Threshold Converged? Maximum Force 0.021709 0.000450 NO RMS Force 0.004640 0.000300 NO Maximum Displacement 0.154679 0.001800 NO RMS Displacement 0.049242 0.001200 NO Predicted change in Energy=-1.977031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.609283 0.246058 0.002694 2 1 0 -2.271523 0.619721 0.962454 3 1 0 -2.532595 -0.831475 -0.109571 4 6 0 -3.500451 0.968220 -0.768869 5 1 0 -4.071845 0.452886 -1.539608 6 6 0 -3.503035 2.374750 -0.768955 7 6 0 -2.614638 3.100306 0.002588 8 1 0 -2.541771 4.178070 -0.109919 9 1 0 -4.076297 2.887882 -1.539781 10 1 0 -2.275403 2.727973 0.962341 11 6 0 -0.664069 0.983678 -0.776356 12 1 0 -0.815753 0.438417 -1.700579 13 1 0 -0.141616 0.433578 -0.000245 14 6 0 -0.666403 2.369227 -0.776519 15 1 0 -0.145966 2.921333 -0.000493 16 1 0 -0.820246 2.913803 -1.700782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083902 0.000000 3 H 1.086076 1.823010 0.000000 4 C 1.382393 2.151556 2.147166 0.000000 5 H 2.135547 3.086957 2.462494 1.089082 0.000000 6 C 2.434249 2.755817 3.414150 1.406532 2.147327 7 C 2.854253 2.681860 3.934236 2.434255 3.392736 8 H 3.934204 3.726240 5.009553 3.414150 4.273422 9 H 3.392727 3.829222 4.273421 2.147325 2.435000 10 H 2.681846 2.108256 3.726233 2.755823 3.829226 11 C 2.221454 2.395795 2.689009 2.836435 3.532313 12 H 2.480905 3.040375 2.662983 2.890741 3.260101 13 H 2.474783 2.344769 2.707229 3.486890 4.220985 14 C 2.981577 2.942993 3.764569 3.161441 3.981420 15 H 3.636624 3.277602 4.448760 3.956971 4.886167 16 H 3.635842 3.802873 4.414883 3.440531 4.081052 6 7 8 9 10 6 C 0.000000 7 C 1.382374 0.000000 8 H 2.147165 1.086068 0.000000 9 H 1.089085 2.135526 2.462491 0.000000 10 H 2.151565 1.083899 1.823040 3.086973 0.000000 11 C 3.161465 2.981877 3.764843 3.981471 2.943133 12 H 3.440755 3.636265 4.415240 4.081285 3.803129 13 H 3.957044 3.636933 4.449044 4.886256 3.277784 14 C 2.836647 2.221960 2.689475 3.532556 2.396083 15 H 3.487004 2.475153 2.707626 4.221141 2.344982 16 H 2.890715 2.481148 2.663243 3.260133 3.040434 11 12 13 14 15 11 C 0.000000 12 H 1.083746 0.000000 13 H 1.085318 1.829104 0.000000 14 C 1.385551 2.145745 2.150521 0.000000 15 H 2.150558 3.082820 2.487759 1.085307 0.000000 16 H 2.145772 2.475390 3.082837 1.083740 1.829124 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 0.425674 1.427266 0.499628 2 1 0 0.108702 1.054076 1.466635 3 1 0 0.347880 2.504889 0.388998 4 6 0 1.298697 0.703946 -0.291351 5 1 0 1.853593 1.218524 -1.074550 6 6 0 1.299513 -0.702586 -0.291385 7 6 0 0.427445 -1.426986 0.499627 8 1 0 0.350761 -2.504664 0.388839 9 1 0 1.854986 -1.216476 -1.074630 10 1 0 0.109934 -1.054179 1.466601 11 6 0 -1.537178 0.692051 -0.236259 12 1 0 -1.405237 1.237074 -1.163647 13 1 0 -2.041690 1.242846 0.551146 14 6 0 -1.536586 -0.693500 -0.236365 15 1 0 -2.040467 -1.244913 0.550997 16 1 0 -1.403855 -1.238316 -1.163755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3577985 3.5906385 2.3238378 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7449916655 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= 110 RedAO= T EigKep= 2.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\fianl for MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000027 -0.009338 0.000627 Ang= 1.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543483203 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006468403 -0.000406387 -0.000735932 2 1 -0.001503764 -0.000100597 0.000689359 3 1 -0.001316998 -0.001012932 0.000342403 4 6 -0.005835098 0.005322733 -0.000147063 5 1 0.000665435 -0.000048048 -0.000215808 6 6 -0.005815048 -0.005344988 -0.000147687 7 6 0.006479350 0.000423254 -0.000744970 8 1 -0.001322795 0.001012531 0.000345158 9 1 0.000664799 0.000050212 -0.000214524 10 1 -0.001501633 0.000095913 0.000688726 11 6 -0.003149147 -0.006882120 0.001220417 12 1 0.002256608 0.000560833 -0.000805029 13 1 0.002417335 0.000645157 -0.000347750 14 6 -0.003190863 0.006870577 0.001223030 15 1 0.002419372 -0.000634039 -0.000342782 16 1 0.002264043 -0.000552098 -0.000807550 ------------------------------------------------------------------- Cartesian Forces: Max 0.006882120 RMS 0.002757009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005349629 RMS 0.001272071 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04163 0.00187 0.00605 0.01277 0.01466 Eigenvalues --- 0.01640 0.02003 0.02460 0.03122 0.03231 Eigenvalues --- 0.03334 0.03404 0.04148 0.04764 0.05432 Eigenvalues --- 0.05513 0.05514 0.05704 0.06147 0.06394 Eigenvalues --- 0.06478 0.07386 0.07547 0.11810 0.11979 Eigenvalues --- 0.13156 0.16676 0.17479 0.35129 0.35304 Eigenvalues --- 0.35636 0.35970 0.36378 0.36419 0.36731 Eigenvalues --- 0.36891 0.37017 0.37187 0.37431 0.47017 Eigenvalues --- 0.47155 0.50962 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 D2 1 -0.56582 -0.56566 0.20109 -0.20108 0.18053 D21 D1 D24 R14 A3 1 -0.18051 0.15642 -0.15638 0.11860 0.11593 RFO step: Lambda0=3.382445713D-04 Lambda=-9.99035076D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02465189 RMS(Int)= 0.00013964 Iteration 2 RMS(Cart)= 0.00014198 RMS(Int)= 0.00007824 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04828 0.00011 0.00000 -0.00011 -0.00011 2.04817 R2 2.05239 0.00088 0.00000 0.00217 0.00217 2.05456 R3 2.61234 0.00450 0.00000 0.00024 0.00020 2.61254 R4 4.19794 0.00119 0.00000 0.08706 0.08709 4.28503 R5 2.05807 -0.00017 0.00000 -0.00004 -0.00004 2.05803 R6 2.65796 -0.00343 0.00000 0.00138 0.00131 2.65927 R7 2.61231 0.00450 0.00000 0.00028 0.00024 2.61255 R8 2.05807 -0.00017 0.00000 -0.00004 -0.00004 2.05803 R9 2.05237 0.00088 0.00000 0.00219 0.00219 2.05456 R10 2.04827 0.00011 0.00000 -0.00010 -0.00010 2.04817 R11 4.19890 0.00118 0.00000 0.08620 0.08622 4.28512 R12 2.04798 0.00009 0.00000 0.00069 0.00069 2.04868 R13 2.05095 0.00059 0.00000 0.00168 0.00168 2.05263 R14 2.61831 0.00535 0.00000 0.00005 0.00013 2.61844 R15 2.05093 0.00059 0.00000 0.00170 0.00170 2.05264 R16 2.04797 0.00009 0.00000 0.00071 0.00071 2.04868 A1 1.99495 0.00031 0.00000 0.00460 0.00464 1.99959 A2 2.11181 -0.00068 0.00000 -0.00533 -0.00525 2.10656 A3 1.49392 -0.00012 0.00000 -0.01412 -0.01411 1.47981 A4 2.10147 -0.00065 0.00000 -0.00595 -0.00622 2.09525 A5 1.80426 0.00008 0.00000 0.01678 0.01690 1.82117 A6 1.76736 0.00240 0.00000 0.01267 0.01255 1.77991 A7 2.07833 -0.00006 0.00000 -0.00722 -0.00728 2.07105 A8 2.12189 -0.00043 0.00000 0.00750 0.00745 2.12933 A9 2.06255 0.00036 0.00000 -0.00437 -0.00446 2.05809 A10 2.12192 -0.00043 0.00000 0.00746 0.00741 2.12933 A11 2.06254 0.00036 0.00000 -0.00436 -0.00445 2.05809 A12 2.07832 -0.00006 0.00000 -0.00720 -0.00727 2.07105 A13 2.10151 -0.00065 0.00000 -0.00601 -0.00629 2.09522 A14 2.11185 -0.00068 0.00000 -0.00539 -0.00530 2.10655 A15 1.76715 0.00240 0.00000 0.01287 0.01275 1.77990 A16 1.99502 0.00031 0.00000 0.00454 0.00457 1.99959 A17 1.80427 0.00008 0.00000 0.01685 0.01697 1.82124 A18 1.49375 -0.00012 0.00000 -0.01396 -0.01394 1.47981 A19 1.58025 0.00149 0.00000 0.00935 0.00936 1.58961 A20 1.57324 0.00149 0.00000 0.00900 0.00901 1.58225 A21 1.90775 -0.00086 0.00000 -0.00290 -0.00291 1.90484 A22 2.00667 0.00029 0.00000 0.00412 0.00403 2.01070 A23 2.09762 -0.00056 0.00000 -0.00162 -0.00158 2.09604 A24 2.10337 -0.00053 0.00000 -0.00820 -0.00828 2.09509 A25 1.90759 -0.00085 0.00000 -0.00274 -0.00275 1.90483 A26 1.57316 0.00149 0.00000 0.00913 0.00915 1.58230 A27 1.58004 0.00149 0.00000 0.00960 0.00961 1.58965 A28 2.10345 -0.00053 0.00000 -0.00830 -0.00838 2.09507 A29 2.09767 -0.00056 0.00000 -0.00169 -0.00165 2.09602 A30 2.00673 0.00029 0.00000 0.00407 0.00398 2.01071 D1 -2.78863 0.00113 0.00000 -0.02097 -0.02100 -2.80963 D2 0.57266 0.00179 0.00000 0.00130 0.00134 0.57400 D3 -0.07635 -0.00157 0.00000 -0.03808 -0.03801 -0.11435 D4 -2.99825 -0.00090 0.00000 -0.01581 -0.01566 -3.01391 D5 1.89548 -0.00004 0.00000 -0.01075 -0.01069 1.88479 D6 -1.02642 0.00062 0.00000 0.01153 0.01166 -1.01476 D7 2.92134 0.00032 0.00000 -0.00905 -0.00903 2.91232 D8 0.91463 0.00000 0.00000 -0.01334 -0.01336 0.90126 D9 -1.22525 0.00015 0.00000 -0.00755 -0.00749 -1.23274 D10 0.93251 0.00003 0.00000 -0.01095 -0.01082 0.92169 D11 -1.07420 -0.00029 0.00000 -0.01524 -0.01516 -1.08936 D12 3.06910 -0.00015 0.00000 -0.00945 -0.00928 3.05982 D13 -1.25431 -0.00032 0.00000 -0.01675 -0.01676 -1.27107 D14 3.02216 -0.00064 0.00000 -0.02104 -0.02109 3.00106 D15 0.88228 -0.00050 0.00000 -0.01525 -0.01522 0.86705 D16 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00001 D17 2.92378 -0.00071 0.00000 -0.02241 -0.02250 2.90128 D18 -2.92392 0.00071 0.00000 0.02256 0.02266 -2.90126 D19 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D20 2.99806 0.00090 0.00000 0.01604 0.01589 3.01395 D21 -0.57242 -0.00179 0.00000 -0.00158 -0.00162 -0.57403 D22 1.02635 -0.00062 0.00000 -0.01150 -0.01163 1.01473 D23 0.07608 0.00157 0.00000 0.03839 0.03831 0.11439 D24 2.78879 -0.00113 0.00000 0.02078 0.02081 2.80960 D25 -1.89562 0.00004 0.00000 0.01086 0.01079 -1.88483 D26 -0.88226 0.00050 0.00000 0.01527 0.01524 -0.86702 D27 -3.02216 0.00064 0.00000 0.02108 0.02114 -3.00102 D28 1.25425 0.00032 0.00000 0.01684 0.01685 1.27110 D29 -3.06904 0.00015 0.00000 0.00943 0.00926 -3.05978 D30 1.07425 0.00029 0.00000 0.01523 0.01515 1.08940 D31 -0.93253 -0.00003 0.00000 0.01099 0.01087 -0.92166 D32 1.22528 -0.00014 0.00000 0.00755 0.00749 1.23277 D33 -0.91462 0.00000 0.00000 0.01336 0.01339 -0.90123 D34 -2.92139 -0.00032 0.00000 0.00912 0.00910 -2.91229 D35 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D36 1.78166 0.00104 0.00000 0.00559 0.00555 1.78721 D37 -1.78749 -0.00103 0.00000 -0.00940 -0.00942 -1.79691 D38 1.78785 0.00103 0.00000 0.00898 0.00900 1.79685 D39 -2.71368 0.00207 0.00000 0.01459 0.01457 -2.69911 D40 0.00036 0.00000 0.00000 -0.00040 -0.00040 -0.00005 D41 -1.78182 -0.00104 0.00000 -0.00540 -0.00537 -1.78719 D42 -0.00017 0.00000 0.00000 0.00021 0.00021 0.00004 D43 2.71387 -0.00207 0.00000 -0.01478 -0.01477 2.69910 Item Value Threshold Converged? Maximum Force 0.005350 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.083635 0.001800 NO RMS Displacement 0.024639 0.001200 NO Predicted change in Energy=-3.388492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.626731 0.236837 0.001418 2 1 0 -2.277790 0.608004 0.958077 3 1 0 -2.572761 -0.843176 -0.111377 4 6 0 -3.524382 0.967808 -0.754361 5 1 0 -4.090384 0.456785 -1.531891 6 6 0 -3.526919 2.375028 -0.754474 7 6 0 -2.631897 3.109349 0.001185 8 1 0 -2.581863 4.189534 -0.111776 9 1 0 -4.094763 2.883884 -1.532082 10 1 0 -2.281643 2.739598 0.957914 11 6 0 -0.634127 0.983770 -0.781752 12 1 0 -0.771634 0.439858 -1.709412 13 1 0 -0.109531 0.441003 -0.000698 14 6 0 -0.636591 2.369385 -0.781858 15 1 0 -0.113889 2.914111 -0.000895 16 1 0 -0.775988 2.912648 -1.709618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083845 0.000000 3 H 1.087227 1.826654 0.000000 4 C 1.382497 2.148463 2.144451 0.000000 5 H 2.131125 3.083554 2.451721 1.089062 0.000000 6 C 2.439995 2.759625 3.417723 1.407223 2.145117 7 C 2.872517 2.701436 3.954569 2.439995 3.393170 8 H 3.954572 3.750253 5.032717 3.417715 4.269166 9 H 3.393170 3.831698 4.269176 2.145119 2.427103 10 H 2.701441 2.131597 3.750253 2.759624 3.831698 11 C 2.267539 2.422774 2.746895 2.890428 3.575770 12 H 2.531708 3.067943 2.728360 2.961161 3.323538 13 H 2.525467 2.376654 2.780084 3.536487 4.265207 14 C 3.020255 2.970416 3.810360 3.210064 4.018616 15 H 3.671808 3.304576 4.491710 3.998408 4.918832 16 H 3.675984 3.831891 4.459706 3.499798 4.128931 6 7 8 9 10 6 C 0.000000 7 C 1.382502 0.000000 8 H 2.144440 1.087227 0.000000 9 H 1.089062 2.131131 2.451705 0.000000 10 H 2.148464 1.083847 1.826659 3.083554 0.000000 11 C 3.210076 3.020291 3.810441 4.018635 2.970468 12 H 3.499769 3.675990 4.459757 4.128910 3.831913 13 H 3.998397 3.671840 4.491798 4.918830 3.304625 14 C 2.890463 2.267586 2.747005 3.575822 2.422821 15 H 3.536561 2.525566 2.780268 4.265303 2.376747 16 H 2.961242 2.531785 2.728501 3.323645 3.068008 11 12 13 14 15 11 C 0.000000 12 H 1.084113 0.000000 13 H 1.086206 1.832508 0.000000 14 C 1.385618 2.145150 2.146314 0.000000 15 H 2.146300 3.077919 2.473112 1.086208 0.000000 16 H 2.145141 2.472794 3.077923 1.084115 1.832515 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 0.445748 1.436274 0.492250 2 1 0 0.126119 1.065785 1.459357 3 1 0 0.390153 2.516369 0.381046 4 6 0 1.318175 0.703695 -0.291011 5 1 0 1.860577 1.213679 -1.085852 6 6 0 1.318283 -0.703528 -0.291017 7 6 0 0.445956 -1.436243 0.492236 8 1 0 0.390569 -2.516348 0.381032 9 1 0 1.860768 -1.213424 -1.085857 10 1 0 0.126294 -1.065812 1.459357 11 6 0 -1.571554 0.692719 -0.228410 12 1 0 -1.462057 1.236319 -1.159973 13 1 0 -2.070646 1.236452 0.568525 14 6 0 -1.571482 -0.692899 -0.228409 15 1 0 -2.070556 -1.236660 0.568520 16 1 0 -1.461971 -1.236475 -1.159987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3392262 3.4763438 2.2652866 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2203180378 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= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\fianl for MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000018 -0.003613 0.000233 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543869337 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443823 -0.000147975 -0.000123797 2 1 -0.000135336 -0.000098799 0.000172301 3 1 -0.000060939 -0.000046520 0.000130835 4 6 -0.000627152 0.000420087 -0.000205199 5 1 -0.000102792 -0.000009659 0.000068162 6 6 -0.000620172 -0.000422386 -0.000202021 7 6 0.000437633 0.000147808 -0.000125075 8 1 -0.000057566 0.000046310 0.000130672 9 1 -0.000102727 0.000009305 0.000067809 10 1 -0.000133720 0.000098776 0.000170482 11 6 -0.000155244 -0.000590593 0.000135221 12 1 0.000356683 0.000048317 -0.000065988 13 1 0.000279168 0.000047676 -0.000111973 14 6 -0.000152468 0.000588866 0.000134105 15 1 0.000276117 -0.000044984 -0.000111893 16 1 0.000354693 -0.000046228 -0.000063641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627152 RMS 0.000254055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663916 RMS 0.000182738 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03993 0.00187 0.00605 0.01262 0.01465 Eigenvalues --- 0.01778 0.02003 0.02460 0.03085 0.03230 Eigenvalues --- 0.03293 0.03404 0.04055 0.04761 0.05431 Eigenvalues --- 0.05459 0.05513 0.05719 0.06037 0.06345 Eigenvalues --- 0.06393 0.07329 0.07546 0.11802 0.11956 Eigenvalues --- 0.13144 0.16547 0.17475 0.35106 0.35304 Eigenvalues --- 0.35606 0.35970 0.36378 0.36393 0.36656 Eigenvalues --- 0.36891 0.37000 0.37187 0.37357 0.46948 Eigenvalues --- 0.47146 0.50904 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D21 1 -0.57161 -0.57158 -0.19802 0.19798 -0.17728 D2 D24 D1 A18 A3 1 0.17717 -0.14529 0.14522 0.11765 0.11763 RFO step: Lambda0=2.898015584D-07 Lambda=-3.00334815D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00492811 RMS(Int)= 0.00000780 Iteration 2 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04817 0.00007 0.00000 0.00031 0.00031 2.04848 R2 2.05456 0.00003 0.00000 0.00013 0.00013 2.05470 R3 2.61254 0.00066 0.00000 0.00095 0.00095 2.61349 R4 4.28503 0.00046 0.00000 0.00892 0.00892 4.29395 R5 2.05803 0.00001 0.00000 0.00004 0.00004 2.05807 R6 2.65927 -0.00019 0.00000 0.00003 0.00003 2.65929 R7 2.61255 0.00066 0.00000 0.00094 0.00094 2.61349 R8 2.05803 0.00001 0.00000 0.00005 0.00005 2.05807 R9 2.05456 0.00003 0.00000 0.00013 0.00013 2.05470 R10 2.04817 0.00007 0.00000 0.00030 0.00030 2.04847 R11 4.28512 0.00046 0.00000 0.00892 0.00892 4.29404 R12 2.04868 -0.00001 0.00000 0.00014 0.00014 2.04882 R13 2.05263 0.00003 0.00000 0.00016 0.00016 2.05279 R14 2.61844 0.00057 0.00000 0.00074 0.00074 2.61918 R15 2.05264 0.00003 0.00000 0.00016 0.00016 2.05279 R16 2.04868 -0.00001 0.00000 0.00014 0.00014 2.04882 A1 1.99959 -0.00003 0.00000 -0.00089 -0.00089 1.99870 A2 2.10656 -0.00004 0.00000 -0.00066 -0.00066 2.10590 A3 1.47981 -0.00012 0.00000 -0.00193 -0.00192 1.47788 A4 2.09525 -0.00007 0.00000 -0.00055 -0.00056 2.09469 A5 1.82117 -0.00003 0.00000 0.00260 0.00260 1.82377 A6 1.77991 0.00044 0.00000 0.00380 0.00380 1.78370 A7 2.07105 0.00009 0.00000 -0.00004 -0.00004 2.07101 A8 2.12933 -0.00013 0.00000 0.00076 0.00076 2.13009 A9 2.05809 0.00004 0.00000 -0.00030 -0.00030 2.05779 A10 2.12933 -0.00012 0.00000 0.00077 0.00077 2.13010 A11 2.05809 0.00003 0.00000 -0.00030 -0.00030 2.05779 A12 2.07105 0.00008 0.00000 -0.00004 -0.00004 2.07101 A13 2.09522 -0.00007 0.00000 -0.00051 -0.00053 2.09470 A14 2.10655 -0.00004 0.00000 -0.00065 -0.00065 2.10590 A15 1.77990 0.00044 0.00000 0.00380 0.00379 1.78369 A16 1.99959 -0.00003 0.00000 -0.00089 -0.00089 1.99870 A17 1.82124 -0.00004 0.00000 0.00254 0.00255 1.82379 A18 1.47981 -0.00012 0.00000 -0.00196 -0.00196 1.47785 A19 1.58961 0.00022 0.00000 0.00367 0.00367 1.59328 A20 1.58225 0.00017 0.00000 0.00242 0.00242 1.58467 A21 1.90484 -0.00011 0.00000 -0.00026 -0.00026 1.90458 A22 2.01070 -0.00001 0.00000 -0.00049 -0.00050 2.01020 A23 2.09604 -0.00005 0.00000 -0.00041 -0.00041 2.09562 A24 2.09509 -0.00005 0.00000 -0.00151 -0.00152 2.09357 A25 1.90483 -0.00011 0.00000 -0.00027 -0.00027 1.90456 A26 1.58230 0.00017 0.00000 0.00236 0.00237 1.58467 A27 1.58965 0.00022 0.00000 0.00363 0.00363 1.59328 A28 2.09507 -0.00005 0.00000 -0.00149 -0.00149 2.09358 A29 2.09602 -0.00005 0.00000 -0.00039 -0.00039 2.09562 A30 2.01071 -0.00001 0.00000 -0.00050 -0.00051 2.01020 D1 -2.80963 0.00023 0.00000 0.00530 0.00529 -2.80433 D2 0.57400 0.00026 0.00000 0.00329 0.00329 0.57729 D3 -0.11435 -0.00012 0.00000 -0.00033 -0.00033 -0.11469 D4 -3.01391 -0.00010 0.00000 -0.00235 -0.00234 -3.01625 D5 1.88479 0.00012 0.00000 0.00545 0.00546 1.89025 D6 -1.01476 0.00015 0.00000 0.00344 0.00345 -1.01132 D7 2.91232 -0.00001 0.00000 -0.00325 -0.00325 2.90906 D8 0.90126 -0.00002 0.00000 -0.00290 -0.00290 0.89836 D9 -1.23274 -0.00001 0.00000 -0.00221 -0.00221 -1.23495 D10 0.92169 0.00004 0.00000 -0.00191 -0.00191 0.91979 D11 -1.08936 0.00004 0.00000 -0.00156 -0.00156 -1.09092 D12 3.05982 0.00005 0.00000 -0.00087 -0.00086 3.05896 D13 -1.27107 -0.00007 0.00000 -0.00423 -0.00423 -1.27531 D14 3.00106 -0.00007 0.00000 -0.00388 -0.00389 2.99718 D15 0.86705 -0.00006 0.00000 -0.00319 -0.00319 0.86387 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 2.90128 -0.00002 0.00000 0.00203 0.00202 2.90330 D18 -2.90126 0.00002 0.00000 -0.00204 -0.00204 -2.90330 D19 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.01395 0.00010 0.00000 0.00231 0.00230 3.01625 D21 -0.57403 -0.00025 0.00000 -0.00323 -0.00323 -0.57727 D22 1.01473 -0.00015 0.00000 -0.00342 -0.00343 1.01130 D23 0.11439 0.00012 0.00000 0.00029 0.00028 0.11468 D24 2.80960 -0.00023 0.00000 -0.00525 -0.00525 2.80435 D25 -1.88483 -0.00012 0.00000 -0.00544 -0.00545 -1.89027 D26 -0.86702 0.00006 0.00000 0.00319 0.00319 -0.86383 D27 -3.00102 0.00007 0.00000 0.00387 0.00388 -2.99714 D28 1.27110 0.00007 0.00000 0.00423 0.00424 1.27534 D29 -3.05978 -0.00005 0.00000 0.00086 0.00086 -3.05893 D30 1.08940 -0.00004 0.00000 0.00155 0.00154 1.09094 D31 -0.92166 -0.00004 0.00000 0.00191 0.00190 -0.91976 D32 1.23277 0.00001 0.00000 0.00222 0.00222 1.23499 D33 -0.90123 0.00002 0.00000 0.00290 0.00290 -0.89833 D34 -2.91229 0.00001 0.00000 0.00326 0.00326 -2.90903 D35 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D36 1.78721 0.00011 0.00000 0.00206 0.00206 1.78927 D37 -1.79691 -0.00017 0.00000 -0.00418 -0.00418 -1.80109 D38 1.79685 0.00017 0.00000 0.00423 0.00423 1.80108 D39 -2.69911 0.00028 0.00000 0.00629 0.00629 -2.69282 D40 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D41 -1.78719 -0.00011 0.00000 -0.00212 -0.00212 -1.78931 D42 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D43 2.69910 -0.00028 0.00000 -0.00630 -0.00630 2.69280 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.019415 0.001800 NO RMS Displacement 0.004926 0.001200 NO Predicted change in Energy=-1.488343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628342 0.235660 -0.000783 2 1 0 -2.278555 0.605386 0.956308 3 1 0 -2.577352 -0.844616 -0.113126 4 6 0 -3.528499 0.967790 -0.753376 5 1 0 -4.098863 0.457036 -1.527922 6 6 0 -3.531027 2.375025 -0.753491 7 6 0 -2.633513 3.110512 -0.001018 8 1 0 -2.586402 4.190945 -0.113540 9 1 0 -4.103224 2.883598 -1.528121 10 1 0 -2.282385 2.742202 0.956127 11 6 0 -0.629726 0.983582 -0.781365 12 1 0 -0.761360 0.440032 -1.710176 13 1 0 -0.104655 0.442201 0.000451 14 6 0 -0.632186 2.369589 -0.781472 15 1 0 -0.109057 2.912955 0.000268 16 1 0 -0.765748 2.912529 -1.710364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084007 0.000000 3 H 1.087298 1.826328 0.000000 4 C 1.383001 2.148654 2.144624 0.000000 5 H 2.131571 3.083331 2.451722 1.089085 0.000000 6 C 2.440962 2.761109 3.418428 1.407238 2.144963 7 C 2.874857 2.705203 3.957115 2.440963 3.394057 8 H 3.957115 3.754408 5.035570 3.418431 4.269672 9 H 3.394056 3.833021 4.269669 2.144962 2.426566 10 H 2.705202 2.136819 3.754407 2.761112 3.833024 11 C 2.272260 2.425113 2.753562 2.898951 3.587410 12 H 2.539571 3.072354 2.738379 2.975072 3.342519 13 H 2.532126 2.380364 2.789809 3.545026 4.276663 14 C 3.024528 2.973688 3.815949 3.217834 4.029007 15 H 3.676235 3.308414 4.497185 4.005524 4.928027 16 H 3.682059 3.837008 4.466455 3.511500 4.143958 6 7 8 9 10 6 C 0.000000 7 C 1.383000 0.000000 8 H 2.144626 1.087298 0.000000 9 H 1.089086 2.131568 2.451723 0.000000 10 H 2.148655 1.084006 1.826327 3.083332 0.000000 11 C 3.217831 3.024556 3.815986 4.029007 2.973702 12 H 3.511482 3.682071 4.466473 4.143938 3.837014 13 H 4.005529 3.676277 4.497238 4.928033 3.308448 14 C 2.898981 2.272309 2.753622 3.587450 2.425128 15 H 3.545052 2.532175 2.789884 4.276705 2.380373 16 H 2.975111 2.539609 2.738427 3.342574 3.072357 11 12 13 14 15 11 C 0.000000 12 H 1.084189 0.000000 13 H 1.086291 1.832351 0.000000 14 C 1.386009 2.145313 2.145813 0.000000 15 H 2.145815 3.076762 2.470757 1.086291 0.000000 16 H 2.145315 2.472501 3.076760 1.084188 1.832350 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 0.447141 1.437435 0.490101 2 1 0 0.126857 1.068399 1.457728 3 1 0 0.394547 2.517790 0.379265 4 6 0 1.322002 0.703669 -0.290218 5 1 0 1.868718 1.213361 -1.082318 6 6 0 1.322064 -0.703568 -0.290223 7 6 0 0.447275 -1.437421 0.490092 8 1 0 0.394773 -2.517780 0.379246 9 1 0 1.868828 -1.213205 -1.082326 10 1 0 0.126943 -1.068420 1.457715 11 6 0 -1.576249 0.692954 -0.227397 12 1 0 -1.472821 1.236199 -1.159949 13 1 0 -2.075627 1.235316 0.570408 14 6 0 -1.576217 -0.693055 -0.227395 15 1 0 -2.075553 -1.235441 0.570420 16 1 0 -1.472765 -1.236303 -1.159942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388647 3.4596116 2.2561458 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9907485234 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= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\fianl for MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000167 0.000013 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885356 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037813 0.000028806 -0.000015298 2 1 0.000003840 -0.000015820 -0.000013116 3 1 0.000032673 0.000002036 0.000025427 4 6 -0.000052054 0.000006614 -0.000013173 5 1 -0.000009499 -0.000007844 0.000016545 6 6 -0.000052093 -0.000006686 -0.000013812 7 6 -0.000036647 -0.000028938 -0.000015255 8 1 0.000032716 -0.000001998 0.000024996 9 1 -0.000009565 0.000007835 0.000016628 10 1 0.000003792 0.000015508 -0.000012920 11 6 0.000047192 0.000011967 0.000010261 12 1 0.000024312 0.000009714 0.000007370 13 1 -0.000008583 -0.000025602 -0.000017843 14 6 0.000047012 -0.000011596 0.000010483 15 1 -0.000008739 0.000025524 -0.000017512 16 1 0.000023457 -0.000009521 0.000007220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052093 RMS 0.000022527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089144 RMS 0.000023099 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04110 0.00187 0.00605 0.01329 0.01466 Eigenvalues --- 0.01784 0.02003 0.02459 0.03093 0.03229 Eigenvalues --- 0.03262 0.03403 0.04108 0.04761 0.05266 Eigenvalues --- 0.05431 0.05513 0.05700 0.05985 0.06341 Eigenvalues --- 0.06393 0.07361 0.07546 0.11803 0.11937 Eigenvalues --- 0.13144 0.16296 0.17473 0.35096 0.35304 Eigenvalues --- 0.35588 0.35970 0.36377 0.36389 0.36632 Eigenvalues --- 0.36891 0.37000 0.37187 0.37360 0.46928 Eigenvalues --- 0.47144 0.50909 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 D21 1 -0.57596 -0.57592 -0.19351 0.19347 -0.17386 D2 D24 D1 A18 A3 1 0.17372 -0.14128 0.14119 0.12083 0.12081 RFO step: Lambda0=5.173258236D-08 Lambda=-4.94175552D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058640 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04848 -0.00002 0.00000 -0.00003 -0.00003 2.04844 R2 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R3 2.61349 0.00003 0.00000 0.00013 0.00013 2.61363 R4 4.29395 0.00006 0.00000 -0.00021 -0.00021 4.29374 R5 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R6 2.65929 -0.00002 0.00000 -0.00006 -0.00006 2.65924 R7 2.61349 0.00003 0.00000 0.00014 0.00014 2.61363 R8 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R9 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R10 2.04847 -0.00002 0.00000 -0.00003 -0.00003 2.04844 R11 4.29404 0.00005 0.00000 -0.00030 -0.00030 4.29374 R12 2.04882 -0.00001 0.00000 -0.00001 -0.00001 2.04881 R13 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R14 2.61918 0.00001 0.00000 0.00012 0.00012 2.61929 R15 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R16 2.04882 -0.00001 0.00000 0.00000 0.00000 2.04882 A1 1.99870 -0.00001 0.00000 -0.00033 -0.00033 1.99837 A2 2.10590 0.00001 0.00000 -0.00010 -0.00010 2.10580 A3 1.47788 -0.00005 0.00000 -0.00032 -0.00032 1.47756 A4 2.09469 0.00000 0.00000 0.00023 0.00023 2.09492 A5 1.82377 -0.00004 0.00000 -0.00017 -0.00017 1.82360 A6 1.78370 0.00009 0.00000 0.00082 0.00082 1.78452 A7 2.07101 0.00001 0.00000 0.00006 0.00006 2.07107 A8 2.13009 -0.00003 0.00000 -0.00020 -0.00020 2.12990 A9 2.05779 0.00002 0.00000 0.00020 0.00020 2.05800 A10 2.13010 -0.00004 0.00000 -0.00020 -0.00020 2.12990 A11 2.05779 0.00002 0.00000 0.00020 0.00020 2.05800 A12 2.07101 0.00001 0.00000 0.00006 0.00006 2.07107 A13 2.09470 0.00000 0.00000 0.00022 0.00022 2.09492 A14 2.10590 0.00001 0.00000 -0.00010 -0.00010 2.10580 A15 1.78369 0.00009 0.00000 0.00083 0.00083 1.78453 A16 1.99870 -0.00001 0.00000 -0.00033 -0.00033 1.99837 A17 1.82379 -0.00004 0.00000 -0.00017 -0.00017 1.82362 A18 1.47785 -0.00005 0.00000 -0.00030 -0.00030 1.47756 A19 1.59328 0.00003 0.00000 0.00062 0.00062 1.59390 A20 1.58467 0.00000 0.00000 -0.00008 -0.00008 1.58458 A21 1.90458 -0.00002 0.00000 -0.00010 -0.00010 1.90448 A22 2.01020 -0.00001 0.00000 -0.00024 -0.00024 2.00996 A23 2.09562 0.00000 0.00000 -0.00022 -0.00022 2.09540 A24 2.09357 0.00001 0.00000 0.00027 0.00027 2.09384 A25 1.90456 -0.00002 0.00000 -0.00008 -0.00008 1.90448 A26 1.58467 0.00000 0.00000 -0.00008 -0.00008 1.58459 A27 1.59328 0.00002 0.00000 0.00063 0.00063 1.59391 A28 2.09358 0.00001 0.00000 0.00026 0.00026 2.09384 A29 2.09562 0.00000 0.00000 -0.00023 -0.00023 2.09539 A30 2.01020 -0.00001 0.00000 -0.00024 -0.00024 2.00996 D1 -2.80433 0.00002 0.00000 0.00089 0.00089 -2.80344 D2 0.57729 0.00002 0.00000 0.00056 0.00056 0.57784 D3 -0.11469 0.00000 0.00000 0.00030 0.00030 -0.11439 D4 -3.01625 0.00001 0.00000 -0.00004 -0.00004 -3.01629 D5 1.89025 0.00002 0.00000 0.00081 0.00081 1.89106 D6 -1.01132 0.00003 0.00000 0.00047 0.00047 -1.01084 D7 2.90906 -0.00001 0.00000 -0.00010 -0.00010 2.90896 D8 0.89836 0.00001 0.00000 0.00013 0.00013 0.89849 D9 -1.23495 0.00000 0.00000 -0.00010 -0.00010 -1.23506 D10 0.91979 0.00002 0.00000 0.00033 0.00033 0.92011 D11 -1.09092 0.00003 0.00000 0.00055 0.00055 -1.09037 D12 3.05896 0.00002 0.00000 0.00032 0.00032 3.05928 D13 -1.27531 -0.00001 0.00000 -0.00025 -0.00025 -1.27555 D14 2.99718 0.00001 0.00000 -0.00002 -0.00002 2.99715 D15 0.86387 0.00000 0.00000 -0.00025 -0.00025 0.86361 D16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D17 2.90330 -0.00001 0.00000 0.00031 0.00031 2.90361 D18 -2.90330 0.00001 0.00000 -0.00030 -0.00030 -2.90361 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.01625 -0.00001 0.00000 0.00004 0.00004 3.01629 D21 -0.57727 -0.00002 0.00000 -0.00058 -0.00058 -0.57785 D22 1.01130 -0.00003 0.00000 -0.00046 -0.00046 1.01083 D23 0.11468 0.00000 0.00000 -0.00028 -0.00028 0.11440 D24 2.80435 -0.00002 0.00000 -0.00091 -0.00091 2.80344 D25 -1.89027 -0.00002 0.00000 -0.00079 -0.00079 -1.89106 D26 -0.86383 0.00000 0.00000 0.00022 0.00022 -0.86361 D27 -2.99714 -0.00001 0.00000 -0.00001 -0.00001 -2.99715 D28 1.27534 0.00001 0.00000 0.00022 0.00022 1.27556 D29 -3.05893 -0.00002 0.00000 -0.00035 -0.00035 -3.05928 D30 1.09094 -0.00003 0.00000 -0.00058 -0.00058 1.09037 D31 -0.91976 -0.00002 0.00000 -0.00035 -0.00035 -0.92011 D32 1.23499 0.00000 0.00000 0.00007 0.00007 1.23506 D33 -0.89833 -0.00001 0.00000 -0.00016 -0.00016 -0.89848 D34 -2.90903 0.00001 0.00000 0.00007 0.00007 -2.90896 D35 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D36 1.78927 -0.00001 0.00000 -0.00001 -0.00001 1.78926 D37 -1.80109 -0.00002 0.00000 -0.00060 -0.00060 -1.80170 D38 1.80108 0.00002 0.00000 0.00061 0.00061 1.80169 D39 -2.69282 0.00000 0.00000 0.00058 0.00058 -2.69224 D40 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D41 -1.78931 0.00001 0.00000 0.00006 0.00006 -1.78925 D42 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D43 2.69280 0.00000 0.00000 -0.00056 -0.00056 2.69224 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002243 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-2.212199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628296 0.235862 -0.001220 2 1 0 -2.278455 0.605598 0.955827 3 1 0 -2.577058 -0.844434 -0.113261 4 6 0 -3.529050 0.967804 -0.753411 5 1 0 -4.100050 0.456861 -1.527351 6 6 0 -3.531571 2.375009 -0.753524 7 6 0 -2.633441 3.110295 -0.001456 8 1 0 -2.586079 4.190750 -0.113671 9 1 0 -4.104400 2.883778 -1.527546 10 1 0 -2.282278 2.741972 0.955652 11 6 0 -0.629459 0.983559 -0.781133 12 1 0 -0.760239 0.440215 -1.710182 13 1 0 -0.104756 0.441939 0.000756 14 6 0 -0.631938 2.369628 -0.781246 15 1 0 -0.109169 2.913245 0.000551 16 1 0 -0.764655 2.912347 -1.710386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083989 0.000000 3 H 1.087298 1.826117 0.000000 4 C 1.383072 2.148645 2.144828 0.000000 5 H 2.131661 3.083263 2.452045 1.089076 0.000000 6 C 2.440864 2.760978 3.418457 1.407208 2.145057 7 C 2.874438 2.704795 3.956710 2.440865 3.394114 8 H 3.956711 3.753901 5.035191 3.418456 4.269956 9 H 3.394114 3.832926 4.269957 2.145057 2.426921 10 H 2.704795 2.136377 3.753901 2.760980 3.832928 11 C 2.272150 2.424680 2.753316 2.899767 3.588768 12 H 2.540069 3.072448 2.738851 2.976588 3.344853 13 H 2.531941 2.379897 2.789270 3.545573 4.277582 14 C 3.024375 2.973254 3.815741 3.218562 4.030279 15 H 3.676192 3.308110 4.497064 4.006094 4.929041 16 H 3.682116 3.836845 4.466431 3.512681 4.145814 6 7 8 9 10 6 C 0.000000 7 C 1.383073 0.000000 8 H 2.144827 1.087298 0.000000 9 H 1.089076 2.131662 2.452044 0.000000 10 H 2.148646 1.083989 1.826117 3.083263 0.000000 11 C 3.218564 3.024376 3.815749 4.030283 2.973256 12 H 3.512678 3.682114 4.466436 4.145813 3.836842 13 H 4.006090 3.676190 4.497070 4.929039 3.308108 14 C 2.899771 2.272152 2.753327 3.588775 2.424680 15 H 3.545584 2.531952 2.789292 4.277595 2.379907 16 H 2.976599 2.540076 2.738868 3.344868 3.072453 11 12 13 14 15 11 C 0.000000 12 H 1.084186 0.000000 13 H 1.086284 1.832204 0.000000 14 C 1.386071 2.145232 2.146027 0.000000 15 H 2.146025 3.076749 2.471310 1.086285 0.000000 16 H 2.145231 2.472136 3.076750 1.084186 1.832204 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 0.447004 1.437219 0.489787 2 1 0 0.126500 1.068187 1.457322 3 1 0 0.394225 2.517596 0.379248 4 6 0 1.322573 0.703609 -0.290010 5 1 0 1.870086 1.213468 -1.081440 6 6 0 1.322581 -0.703599 -0.290009 7 6 0 0.447015 -1.437218 0.489785 8 1 0 0.394253 -2.517596 0.379249 9 1 0 1.870101 -1.213453 -1.081437 10 1 0 0.126507 -1.068190 1.457321 11 6 0 -1.576498 0.693031 -0.227353 12 1 0 -1.473765 1.236064 -1.160101 13 1 0 -2.075612 1.235650 0.570434 14 6 0 -1.576494 -0.693041 -0.227353 15 1 0 -2.075613 -1.235660 0.570431 16 1 0 -1.473765 -1.236072 -1.160104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400396 3.4584527 2.2556468 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9833116003 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= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\fianl for MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000050 0.000017 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885616 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003664 0.000009194 -0.000003259 2 1 0.000003812 0.000002841 -0.000003576 3 1 0.000008509 0.000000377 0.000002351 4 6 -0.000009815 -0.000004990 0.000000081 5 1 -0.000000900 -0.000000551 0.000001157 6 6 -0.000008892 0.000005168 0.000000150 7 6 -0.000004477 -0.000009523 -0.000003144 8 1 0.000008887 -0.000000393 0.000002225 9 1 -0.000000866 0.000000572 0.000001117 10 1 0.000003934 -0.000002810 -0.000003787 11 6 0.000006848 0.000001502 0.000002838 12 1 0.000000037 0.000003530 0.000000485 13 1 -0.000005129 -0.000004396 -0.000000020 14 6 0.000007651 -0.000001556 0.000002616 15 1 -0.000005703 0.000004536 0.000000096 16 1 -0.000000232 -0.000003500 0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009815 RMS 0.000004438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019644 RMS 0.000004830 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03992 0.00187 0.00606 0.01423 0.01466 Eigenvalues --- 0.01781 0.02003 0.02459 0.03143 0.03217 Eigenvalues --- 0.03230 0.03403 0.04148 0.04761 0.05009 Eigenvalues --- 0.05431 0.05513 0.05634 0.05948 0.06361 Eigenvalues --- 0.06393 0.07336 0.07546 0.11803 0.11925 Eigenvalues --- 0.13144 0.15884 0.17473 0.35099 0.35304 Eigenvalues --- 0.35602 0.35970 0.36378 0.36390 0.36635 Eigenvalues --- 0.36891 0.36999 0.37187 0.37361 0.46919 Eigenvalues --- 0.47143 0.50897 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 D2 1 -0.58253 -0.58132 -0.18513 0.18455 0.17261 D21 D1 D24 A3 R14 1 -0.17204 0.12981 -0.12951 0.11671 0.11651 RFO step: Lambda0=2.440870422D-12 Lambda=-2.51446079D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013736 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R2 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R3 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R4 4.29374 0.00000 0.00000 -0.00005 -0.00005 4.29369 R5 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R6 2.65924 0.00000 0.00000 0.00002 0.00002 2.65926 R7 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R8 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R9 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R10 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R11 4.29374 0.00000 0.00000 -0.00005 -0.00005 4.29369 R12 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 A2 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A3 1.47756 -0.00001 0.00000 -0.00014 -0.00014 1.47742 A4 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A5 1.82360 -0.00001 0.00000 -0.00011 -0.00011 1.82349 A6 1.78452 0.00002 0.00000 0.00018 0.00018 1.78470 A7 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A8 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12983 A9 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A10 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12983 A11 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A12 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A13 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A14 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A15 1.78453 0.00002 0.00000 0.00017 0.00017 1.78470 A16 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 A17 1.82362 -0.00001 0.00000 -0.00012 -0.00012 1.82349 A18 1.47756 -0.00001 0.00000 -0.00013 -0.00013 1.47742 A19 1.59390 0.00000 0.00000 0.00009 0.00009 1.59399 A20 1.58458 0.00000 0.00000 -0.00011 -0.00011 1.58447 A21 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A22 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00995 A23 2.09540 0.00000 0.00000 -0.00005 -0.00005 2.09534 A24 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A25 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A26 1.58459 0.00000 0.00000 -0.00013 -0.00013 1.58446 A27 1.59391 0.00000 0.00000 0.00009 0.00009 1.59399 A28 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A29 2.09539 0.00000 0.00000 -0.00005 -0.00005 2.09534 A30 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00994 D1 -2.80344 0.00000 0.00000 0.00007 0.00007 -2.80337 D2 0.57784 0.00000 0.00000 0.00001 0.00001 0.57785 D3 -0.11439 0.00000 0.00000 0.00010 0.00010 -0.11429 D4 -3.01629 0.00000 0.00000 0.00004 0.00004 -3.01625 D5 1.89106 0.00000 0.00000 0.00014 0.00014 1.89119 D6 -1.01084 0.00000 0.00000 0.00007 0.00007 -1.01077 D7 2.90896 0.00000 0.00000 0.00007 0.00007 2.90903 D8 0.89849 0.00000 0.00000 0.00008 0.00008 0.89857 D9 -1.23506 0.00000 0.00000 0.00004 0.00004 -1.23501 D10 0.92011 0.00000 0.00000 0.00014 0.00014 0.92025 D11 -1.09037 0.00000 0.00000 0.00015 0.00015 -1.09021 D12 3.05928 0.00001 0.00000 0.00012 0.00012 3.05939 D13 -1.27555 0.00000 0.00000 0.00001 0.00001 -1.27554 D14 2.99715 0.00000 0.00000 0.00002 0.00002 2.99718 D15 0.86361 0.00000 0.00000 -0.00002 -0.00002 0.86360 D16 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.90361 0.00000 0.00000 0.00006 0.00006 2.90368 D18 -2.90361 0.00000 0.00000 -0.00007 -0.00007 -2.90367 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D21 -0.57785 0.00000 0.00000 0.00000 0.00000 -0.57785 D22 1.01083 0.00000 0.00000 -0.00006 -0.00006 1.01077 D23 0.11440 0.00000 0.00000 -0.00011 -0.00011 0.11429 D24 2.80344 0.00000 0.00000 -0.00007 -0.00007 2.80337 D25 -1.89106 0.00000 0.00000 -0.00013 -0.00013 -1.89119 D26 -0.86361 0.00000 0.00000 0.00000 0.00000 -0.86361 D27 -2.99715 0.00000 0.00000 -0.00004 -0.00004 -2.99719 D28 1.27556 0.00000 0.00000 -0.00003 -0.00003 1.27553 D29 -3.05928 -0.00001 0.00000 -0.00013 -0.00013 -3.05941 D30 1.09037 0.00000 0.00000 -0.00017 -0.00017 1.09020 D31 -0.92011 0.00000 0.00000 -0.00016 -0.00016 -0.92027 D32 1.23506 0.00000 0.00000 -0.00006 -0.00006 1.23500 D33 -0.89848 0.00000 0.00000 -0.00010 -0.00010 -0.89858 D34 -2.90896 0.00000 0.00000 -0.00008 -0.00008 -2.90905 D35 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D36 1.78926 -0.00001 0.00000 -0.00013 -0.00013 1.78913 D37 -1.80170 0.00000 0.00000 -0.00005 -0.00005 -1.80175 D38 1.80169 0.00000 0.00000 0.00007 0.00007 1.80176 D39 -2.69224 0.00000 0.00000 -0.00006 -0.00006 -2.69230 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D41 -1.78925 0.00001 0.00000 0.00013 0.00013 -1.78912 D42 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D43 2.69224 0.00000 0.00000 0.00007 0.00007 2.69231 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.257106D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3831 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2721 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0891 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4072 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3831 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0891 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R10 R(7,10) 1.084 -DE/DX = 0.0 ! ! R11 R(7,14) 2.2722 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0842 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.498 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6535 -DE/DX = 0.0 ! ! A3 A(2,1,11) 84.6578 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0301 -DE/DX = 0.0 ! ! A5 A(3,1,11) 104.4849 -DE/DX = 0.0 ! ! A6 A(4,1,11) 102.2457 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.6634 -DE/DX = 0.0 ! ! A8 A(1,4,6) 122.0341 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.9146 -DE/DX = 0.0 ! ! A10 A(4,6,7) 122.0341 -DE/DX = 0.0 ! ! A11 A(4,6,9) 117.9146 -DE/DX = 0.0 ! ! A12 A(7,6,9) 118.6633 -DE/DX = 0.0 ! ! A13 A(6,7,8) 120.0299 -DE/DX = 0.0 ! ! A14 A(6,7,10) 120.6535 -DE/DX = 0.0 ! ! A15 A(6,7,14) 102.2458 -DE/DX = 0.0 ! ! A16 A(8,7,10) 114.4979 -DE/DX = 0.0 ! ! A17 A(8,7,14) 104.4855 -DE/DX = 0.0 ! ! A18 A(10,7,14) 84.6578 -DE/DX = 0.0 ! ! A19 A(1,11,12) 91.3238 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.7898 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.1186 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.162 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0574 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9683 -DE/DX = 0.0 ! ! A25 A(7,14,11) 109.1185 -DE/DX = 0.0 ! ! A26 A(7,14,15) 90.7904 -DE/DX = 0.0 ! ! A27 A(7,14,16) 91.3241 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9681 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0573 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.162 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -160.6255 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.1079 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -6.5541 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -172.8207 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 108.3496 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -57.917 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 166.6714 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 51.4795 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -70.7634 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 52.7185 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -62.4734 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 175.2837 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -73.0837 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 171.7243 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 49.4814 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.0003 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) 166.3648 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -166.3644 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 0.0001 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) 172.8209 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) -33.1083 -DE/DX = 0.0 ! ! D22 D(4,6,7,14) 57.9165 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) 6.5545 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) 160.6253 -DE/DX = 0.0 ! ! D25 D(9,6,7,14) -108.3499 -DE/DX = 0.0 ! ! D26 D(6,7,14,11) -49.4812 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) -171.7241 -DE/DX = 0.0 ! ! D28 D(6,7,14,16) 73.084 -DE/DX = 0.0 ! ! D29 D(8,7,14,11) -175.2836 -DE/DX = 0.0 ! ! D30 D(8,7,14,15) 62.4735 -DE/DX = 0.0 ! ! D31 D(8,7,14,16) -52.7184 -DE/DX = 0.0 ! ! D32 D(10,7,14,11) 70.7636 -DE/DX = 0.0 ! ! D33 D(10,7,14,15) -51.4793 -DE/DX = 0.0 ! ! D34 D(10,7,14,16) -166.6712 -DE/DX = 0.0 ! ! D35 D(1,11,14,7) -0.0001 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.517 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -103.2297 -DE/DX = 0.0 ! ! D38 D(12,11,14,7) 103.2292 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.2537 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0004 -DE/DX = 0.0 ! ! D41 D(13,11,14,7) -102.5165 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0005 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.2539 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628296 0.235862 -0.001220 2 1 0 -2.278455 0.605598 0.955827 3 1 0 -2.577058 -0.844434 -0.113261 4 6 0 -3.529050 0.967804 -0.753411 5 1 0 -4.100050 0.456861 -1.527351 6 6 0 -3.531571 2.375009 -0.753524 7 6 0 -2.633441 3.110295 -0.001456 8 1 0 -2.586079 4.190750 -0.113671 9 1 0 -4.104400 2.883778 -1.527546 10 1 0 -2.282278 2.741972 0.955652 11 6 0 -0.629459 0.983559 -0.781133 12 1 0 -0.760239 0.440215 -1.710182 13 1 0 -0.104756 0.441939 0.000756 14 6 0 -0.631938 2.369628 -0.781246 15 1 0 -0.109169 2.913245 0.000551 16 1 0 -0.764655 2.912347 -1.710386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083989 0.000000 3 H 1.087298 1.826117 0.000000 4 C 1.383072 2.148645 2.144828 0.000000 5 H 2.131661 3.083263 2.452045 1.089076 0.000000 6 C 2.440864 2.760978 3.418457 1.407208 2.145057 7 C 2.874438 2.704795 3.956710 2.440865 3.394114 8 H 3.956711 3.753901 5.035191 3.418456 4.269956 9 H 3.394114 3.832926 4.269957 2.145057 2.426921 10 H 2.704795 2.136377 3.753901 2.760980 3.832928 11 C 2.272150 2.424680 2.753316 2.899767 3.588768 12 H 2.540069 3.072448 2.738851 2.976588 3.344853 13 H 2.531941 2.379897 2.789270 3.545573 4.277582 14 C 3.024375 2.973254 3.815741 3.218562 4.030279 15 H 3.676192 3.308110 4.497064 4.006094 4.929041 16 H 3.682116 3.836845 4.466431 3.512681 4.145814 6 7 8 9 10 6 C 0.000000 7 C 1.383073 0.000000 8 H 2.144827 1.087298 0.000000 9 H 1.089076 2.131662 2.452044 0.000000 10 H 2.148646 1.083989 1.826117 3.083263 0.000000 11 C 3.218564 3.024376 3.815749 4.030283 2.973256 12 H 3.512678 3.682114 4.466436 4.145813 3.836842 13 H 4.006090 3.676190 4.497070 4.929039 3.308108 14 C 2.899771 2.272152 2.753327 3.588775 2.424680 15 H 3.545584 2.531952 2.789292 4.277595 2.379907 16 H 2.976599 2.540076 2.738868 3.344868 3.072453 11 12 13 14 15 11 C 0.000000 12 H 1.084186 0.000000 13 H 1.086284 1.832204 0.000000 14 C 1.386071 2.145232 2.146027 0.000000 15 H 2.146025 3.076749 2.471310 1.086285 0.000000 16 H 2.145231 2.472136 3.076750 1.084186 1.832204 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 0.447004 1.437219 0.489787 2 1 0 0.126500 1.068187 1.457322 3 1 0 0.394225 2.517596 0.379248 4 6 0 1.322573 0.703609 -0.290010 5 1 0 1.870086 1.213468 -1.081440 6 6 0 1.322581 -0.703599 -0.290009 7 6 0 0.447015 -1.437218 0.489785 8 1 0 0.394253 -2.517596 0.379249 9 1 0 1.870101 -1.213453 -1.081437 10 1 0 0.126507 -1.068190 1.457321 11 6 0 -1.576498 0.693031 -0.227353 12 1 0 -1.473765 1.236064 -1.160101 13 1 0 -2.075612 1.235650 0.570434 14 6 0 -1.576494 -0.693041 -0.227353 15 1 0 -2.075613 -1.235660 0.570431 16 1 0 -1.473765 -1.236072 -1.160104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400396 3.4584527 2.2556468 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46604 0.50501 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62705 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85457 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95406 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05971 1.07044 Alpha virt. eigenvalues -- 1.11173 1.16085 1.23220 1.28852 1.38670 Alpha virt. eigenvalues -- 1.39796 1.49552 1.52971 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73961 1.76501 1.82971 1.92169 1.93227 Alpha virt. eigenvalues -- 1.96108 1.97577 1.99286 2.03561 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19524 2.19777 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57660 Alpha virt. eigenvalues -- 2.60457 2.60923 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05002 4.12015 4.22897 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43253 4.53693 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 1 1 C 1S 0.70325 0.70034 -0.00015 0.00018 -0.02228 2 2S 0.03560 0.03490 -0.00042 0.00065 -0.00140 3 2PX -0.00024 -0.00010 0.00003 0.00000 -0.00021 4 2PY -0.00024 0.00000 0.00007 -0.00006 0.00012 5 2PZ -0.00001 -0.00006 0.00002 0.00002 0.00014 6 3S -0.01450 -0.01067 0.00173 -0.00309 0.00303 7 3PX 0.00018 0.00004 -0.00078 0.00083 0.00093 8 3PY 0.00250 0.00037 -0.00063 0.00113 -0.00076 9 3PZ 0.00058 0.00053 -0.00021 0.00040 -0.00067 10 4XX -0.00639 -0.00660 0.00001 -0.00001 0.00005 11 4YY -0.00621 -0.00640 -0.00014 0.00018 0.00015 12 4ZZ -0.00629 -0.00645 -0.00012 0.00016 0.00010 13 4XY -0.00013 -0.00012 0.00008 -0.00012 0.00003 14 4XZ -0.00011 -0.00018 0.00004 -0.00005 0.00008 15 4YZ -0.00004 0.00000 0.00005 -0.00007 -0.00004 16 2 H 1S 0.00018 -0.00010 -0.00016 0.00023 -0.00006 17 2S 0.00264 0.00162 -0.00021 0.00029 -0.00003 18 3 H 1S -0.00017 -0.00015 -0.00003 0.00003 -0.00004 19 2S 0.00126 0.00186 0.00002 0.00004 0.00005 20 4 C 1S 0.02109 0.02197 -0.00074 0.00027 0.70155 21 2S 0.00076 0.00071 -0.00011 0.00006 0.03471 22 2PX 0.00009 0.00015 0.00010 -0.00006 -0.00018 23 2PY -0.00017 -0.00011 0.00000 0.00001 0.00020 24 2PZ -0.00015 -0.00019 0.00003 0.00001 -0.00003 25 3S 0.00524 0.00291 0.00008 0.00085 -0.00757 26 3PX -0.00220 -0.00097 0.00010 -0.00054 0.00072 27 3PY 0.00066 0.00067 0.00009 -0.00013 -0.00085 28 3PZ 0.00202 0.00085 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110 2S -0.00119 -0.00104 0.00296 0.00002 -0.00001 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00240 0.21374 108 2S 0.00057 0.10797 0.14098 109 16 H 1S 0.00326 -0.00052 -0.00845 0.21341 110 2S 0.00069 -0.00814 -0.02525 0.10436 0.13119 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.70172 3 2PX 0.60046 4 2PY 0.73022 5 2PZ 0.69996 6 3S 0.62304 7 3PX 0.37682 8 3PY 0.28780 9 3PZ 0.31367 10 4XX -0.01613 11 4YY 0.01096 12 4ZZ 0.00287 13 4XY 0.00384 14 4XZ 0.00452 15 4YZ 0.00496 16 2 H 1S 0.53077 17 2S 0.31341 18 3 H 1S 0.53023 19 2S 0.32949 20 4 C 1S 1.99185 21 2S 0.70935 22 2PX 0.64241 23 2PY 0.75039 24 2PZ 0.67937 25 3S 0.49130 26 3PX 0.32132 27 3PY 0.19553 28 3PZ 0.29024 29 4XX -0.01238 30 4YY 0.00187 31 4ZZ -0.00540 32 4XY 0.00867 33 4XZ 0.00528 34 4YZ 0.00989 35 5 H 1S 0.53357 36 2S 0.34595 37 6 C 1S 1.99185 38 2S 0.70935 39 2PX 0.64241 40 2PY 0.75039 41 2PZ 0.67937 42 3S 0.49130 43 3PX 0.32132 44 3PY 0.19553 45 3PZ 0.29024 46 4XX -0.01238 47 4YY 0.00187 48 4ZZ -0.00540 49 4XY 0.00867 50 4XZ 0.00528 51 4YZ 0.00989 52 7 C 1S 1.99218 53 2S 0.70172 54 2PX 0.60046 55 2PY 0.73022 56 2PZ 0.69996 57 3S 0.62304 58 3PX 0.37682 59 3PY 0.28780 60 3PZ 0.31367 61 4XX -0.01613 62 4YY 0.01096 63 4ZZ 0.00287 64 4XY 0.00384 65 4XZ 0.00452 66 4YZ 0.00496 67 8 H 1S 0.53023 68 2S 0.32949 69 9 H 1S 0.53357 70 2S 0.34595 71 10 H 1S 0.53077 72 2S 0.31341 73 11 C 1S 1.99209 74 2S 0.69808 75 2PX 0.57339 76 2PY 0.74476 77 2PZ 0.71319 78 3S 0.60741 79 3PX 0.41474 80 3PY 0.22770 81 3PZ 0.31604 82 4XX -0.02015 83 4YY 0.00176 84 4ZZ 0.00727 85 4XY 0.00611 86 4XZ 0.00290 87 4YZ 0.01224 88 12 H 1S 0.52903 89 2S 0.31873 90 13 H 1S 0.52921 91 2S 0.32549 92 14 C 1S 1.99209 93 2S 0.69808 94 2PX 0.57339 95 2PY 0.74476 96 2PZ 0.71319 97 3S 0.60741 98 3PX 0.41474 99 3PY 0.22770 100 3PZ 0.31604 101 4XX -0.02015 102 4YY 0.00176 103 4ZZ 0.00727 104 4XY 0.00611 105 4XZ 0.00290 106 4YZ 0.01224 107 15 H 1S 0.52921 108 2S 0.32549 109 16 H 1S 0.52903 110 2S 0.31873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097542 0.370661 0.362287 0.564507 -0.059617 -0.043039 2 H 0.370661 0.564548 -0.043161 -0.029618 0.005452 -0.013395 3 H 0.362287 -0.043161 0.573309 -0.026899 -0.007310 0.005466 4 C 0.564507 -0.029618 -0.026899 4.789079 0.369500 0.546477 5 H -0.059617 0.005452 -0.007310 0.369500 0.617450 -0.045290 6 C -0.043039 -0.013395 0.005466 0.546477 -0.045290 4.789081 7 C -0.030612 0.005838 0.000390 -0.043039 0.006653 0.564507 8 H 0.000390 -0.000092 -0.000007 0.005466 -0.000159 -0.026899 9 H 0.006653 -0.000012 -0.000159 -0.045290 -0.008003 0.369500 10 H 0.005838 0.005138 -0.000092 -0.013395 -0.000012 -0.029618 11 C 0.090642 -0.013431 -0.004596 -0.013624 0.000600 -0.022235 12 H -0.007011 0.000918 -0.000779 -0.002515 0.000400 0.000448 13 H -0.008625 -0.002766 0.000387 0.000309 -0.000044 0.000524 14 C -0.014198 -0.006334 0.000937 -0.022235 -0.000100 -0.013624 15 H 0.000868 0.000433 -0.000025 0.000524 0.000006 0.000309 16 H 0.000601 -0.000001 -0.000023 0.000448 -0.000006 -0.002515 7 8 9 10 11 12 1 C -0.030612 0.000390 0.006653 0.005838 0.090642 -0.007011 2 H 0.005838 -0.000092 -0.000012 0.005138 -0.013431 0.000918 3 H 0.000390 -0.000007 -0.000159 -0.000092 -0.004596 -0.000779 4 C -0.043039 0.005466 -0.045290 -0.013395 -0.013624 -0.002515 5 H 0.006653 -0.000159 -0.008003 -0.000012 0.000600 0.000400 6 C 0.564507 -0.026899 0.369500 -0.029618 -0.022235 0.000448 7 C 5.097540 0.362287 -0.059617 0.370661 -0.014198 0.000601 8 H 0.362287 0.573309 -0.007310 -0.043161 0.000937 -0.000023 9 H -0.059617 -0.007310 0.617449 0.005452 -0.000100 -0.000006 10 H 0.370661 -0.043161 0.005452 0.564549 -0.006334 -0.000001 11 C -0.014198 0.000937 -0.000100 -0.006334 5.023117 0.382184 12 H 0.000601 -0.000023 -0.000006 -0.000001 0.382184 0.553318 13 H 0.000868 -0.000025 0.000006 0.000433 0.376815 -0.042359 14 C 0.090643 -0.004596 0.000600 -0.013431 0.570245 -0.034304 15 H -0.008624 0.000387 -0.000044 -0.002766 -0.038184 0.004828 16 H -0.007011 -0.000779 0.000400 0.000917 -0.034304 -0.007933 13 14 15 16 1 C -0.008625 -0.014198 0.000868 0.000601 2 H -0.002766 -0.006334 0.000433 -0.000001 3 H 0.000387 0.000937 -0.000025 -0.000023 4 C 0.000309 -0.022235 0.000524 0.000448 5 H -0.000044 -0.000100 0.000006 -0.000006 6 C 0.000524 -0.013624 0.000309 -0.002515 7 C 0.000868 0.090643 -0.008624 -0.007011 8 H -0.000025 -0.004596 0.000387 -0.000779 9 H 0.000006 0.000600 -0.000044 0.000400 10 H 0.000433 -0.013431 -0.002766 0.000917 11 C 0.376815 0.570245 -0.038184 -0.034304 12 H -0.042359 -0.034304 0.004828 -0.007933 13 H 0.570651 -0.038184 -0.008126 0.004828 14 C -0.038184 5.023116 0.376815 0.382184 15 H -0.008126 0.376815 0.570651 -0.042359 16 H 0.004828 0.382184 -0.042359 0.553319 Mulliken charges: 1 1 C -0.336887 2 H 0.155821 3 H 0.140275 4 C -0.079696 5 H 0.120480 6 C -0.079697 7 C -0.336887 8 H 0.140275 9 H 0.120480 10 H 0.155821 11 C -0.297535 12 H 0.152235 13 H 0.145308 14 C -0.297535 15 H 0.145308 16 H 0.152234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040791 4 C 0.040784 6 C 0.040783 7 C -0.040791 11 C 0.000007 14 C 0.000007 Electronic spatial extent (au): = 615.1453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3943 Y= 0.0000 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6397 YY= -35.6271 ZZ= -36.6987 XY= 0.0000 XZ= -2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9564 XY= 0.0000 XZ= -2.5886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6319 YYY= 0.0000 ZZZ= 0.1695 XYY= -1.1115 XXY= 0.0000 XXZ= -1.8787 XZZ= -1.1864 YZZ= 0.0000 YYZ= -1.1639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1254 YYYY= -313.5802 ZZZZ= -102.6196 XXXY= 0.0000 XXXZ= -16.8038 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -2.7291 ZZZY= 0.0000 XXYY= -122.2786 XXZZ= -82.8066 YYZZ= -71.9662 XXYZ= 0.0000 YYXZ= -4.1388 ZZXY= 0.0000 N-N= 2.239833116003D+02 E-N=-9.900909371116D+02 KE= 2.321593952139D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882251 3 O -10.180973 15.878643 4 O -10.180382 15.889376 5 O -10.175700 15.876229 6 O -10.175197 15.885938 7 O -0.800264 1.459452 8 O -0.739311 1.504168 9 O -0.710801 1.510876 10 O -0.617144 1.380732 11 O -0.575811 1.289971 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421554 1.228832 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135903 19 O -0.350040 1.226347 20 O -0.337462 1.174033 21 O -0.335089 0.968368 22 O -0.221105 1.137819 23 O -0.218921 1.196121 24 V -0.008602 1.398182 25 V 0.019585 1.404218 26 V 0.096113 0.931843 27 V 0.109806 0.882093 28 V 0.125102 1.613570 29 V 0.143897 0.879597 30 V 0.146745 1.063227 31 V 0.152167 0.997871 32 V 0.172588 1.036924 33 V 0.203534 1.222061 34 V 0.205530 0.992448 35 V 0.239714 1.091913 36 V 0.250016 1.128419 37 V 0.293467 1.369466 38 V 0.324236 1.238539 39 V 0.364902 1.499045 40 V 0.431819 1.411322 41 V 0.466038 1.532490 42 V 0.505008 1.574752 43 V 0.523900 1.618742 44 V 0.555611 1.879862 45 V 0.577123 1.939557 46 V 0.584256 1.751120 47 V 0.615809 1.783523 48 V 0.627046 2.388069 49 V 0.643079 2.068223 50 V 0.657927 2.211941 51 V 0.672460 1.947959 52 V 0.675424 2.385038 53 V 0.730265 2.462846 54 V 0.745280 2.539883 55 V 0.821012 2.570331 56 V 0.854567 2.813900 57 V 0.864381 2.532459 58 V 0.864605 2.888850 59 V 0.867206 2.865637 60 V 0.884810 2.849891 61 V 0.893858 2.572627 62 V 0.938568 2.742364 63 V 0.954065 2.625990 64 V 0.961269 2.620714 65 V 0.989676 2.655349 66 V 1.007515 2.267280 67 V 1.059711 2.315849 68 V 1.070441 2.305372 69 V 1.111729 2.483517 70 V 1.160853 2.262659 71 V 1.232201 2.332395 72 V 1.288517 2.253038 73 V 1.386704 2.461814 74 V 1.397956 2.553845 75 V 1.495522 2.678767 76 V 1.529708 2.643649 77 V 1.609279 2.800346 78 V 1.612277 2.739860 79 V 1.739608 2.933866 80 V 1.765007 2.937620 81 V 1.829715 3.011939 82 V 1.921686 3.075448 83 V 1.932273 3.255102 84 V 1.961078 3.111341 85 V 1.975767 3.274101 86 V 1.992858 3.313081 87 V 2.035615 3.415015 88 V 2.053452 3.288609 89 V 2.090326 3.447419 90 V 2.130532 3.536846 91 V 2.195237 3.547521 92 V 2.197775 3.484849 93 V 2.252003 3.599256 94 V 2.277814 3.511746 95 V 2.278320 3.519844 96 V 2.431922 3.691525 97 V 2.528527 4.114954 98 V 2.576605 4.024255 99 V 2.604569 4.395004 100 V 2.609235 3.964821 101 V 2.671197 4.158392 102 V 2.700699 4.543458 103 V 2.870209 4.727181 104 V 3.050020 4.809412 105 V 4.120154 10.153626 106 V 4.228970 10.370551 107 V 4.279249 10.129171 108 V 4.287425 10.294643 109 V 4.432526 10.396477 110 V 4.536931 10.242776 Total kinetic energy from orbitals= 2.321593952139D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RB3LYP|6-31G(d)|C6H10|EFR114|02-Nov -2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.628 2961145,0.2358620198,-0.0012195753|H,-2.2784548046,0.6055977544,0.9558 274897|H,-2.5770575525,-0.8444336548,-0.1132610075|C,-3.5290501381,0.9 678035938,-0.7534107139|H,-4.1000500353,0.4568608387,-1.5273513596|C,- 3.5315713817,2.3750091835,-0.7535242648|C,-2.6334408817,3.1102949678,- 0.0014557321|H,-2.5860788735,4.1907496469,-0.1136705962|H,-4.104399621 ,2.883777518,-1.5275461959|H,-2.2822777699,2.7419715743,0.9556521262|C ,-0.6294586918,0.983558594,-0.7811326149|H,-0.760239396,0.4402145052,- 1.7101822789|H,-0.1047563397,0.4419390896,0.0007559664|C,-0.631938141, 2.3696275234,-0.7812458231|H,-0.1091686949,2.9132454009,0.0005510098|H ,-0.7646552836,2.9123466846,-1.71038643||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-234.5438856|RMSD=2.913e-009|RMSF=4.438e-006|Dipole=0.155147, 0.0002734,-0.00224|Quadrupole=-2.0961524,1.5078016,0.5883508,-0.006294 2,2.0121027,0.0035282|PG=C01 [X(C6H10)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 02 17:30:51 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\fianl for MOs.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6282961145,0.2358620198,-0.0012195753 H,0,-2.2784548046,0.6055977544,0.9558274897 H,0,-2.5770575525,-0.8444336548,-0.1132610075 C,0,-3.5290501381,0.9678035938,-0.7534107139 H,0,-4.1000500353,0.4568608387,-1.5273513596 C,0,-3.5315713817,2.3750091835,-0.7535242648 C,0,-2.6334408817,3.1102949678,-0.0014557321 H,0,-2.5860788735,4.1907496469,-0.1136705962 H,0,-4.104399621,2.883777518,-1.5275461959 H,0,-2.2822777699,2.7419715743,0.9556521262 C,0,-0.6294586918,0.983558594,-0.7811326149 H,0,-0.760239396,0.4402145052,-1.7101822789 H,0,-0.1047563397,0.4419390896,0.0007559664 C,0,-0.631938141,2.3696275234,-0.7812458231 H,0,-0.1091686949,2.9132454009,0.0005510098 H,0,-0.7646552836,2.9123466846,-1.71038643 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2721 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4072 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R11 R(7,14) 2.2722 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0842 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3861 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.498 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6535 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 84.6578 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0301 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 104.4849 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 102.2457 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.6634 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 122.0341 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.9146 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 122.0341 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 117.9146 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 118.6633 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 120.0299 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 120.6535 calculate D2E/DX2 analytically ! ! A15 A(6,7,14) 102.2458 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 114.4979 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 104.4855 calculate D2E/DX2 analytically ! ! A18 A(10,7,14) 84.6578 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 91.3238 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.7898 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.1186 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.162 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.0574 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.9683 calculate D2E/DX2 analytically ! ! A25 A(7,14,11) 109.1185 calculate D2E/DX2 analytically ! ! A26 A(7,14,15) 90.7904 calculate D2E/DX2 analytically ! ! A27 A(7,14,16) 91.3241 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.9681 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.0573 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.162 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -160.6255 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.1079 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -6.5541 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -172.8207 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 108.3496 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -57.917 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 166.6714 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 51.4795 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -70.7634 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 52.7185 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -62.4734 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) 175.2837 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -73.0837 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 171.7243 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 49.4814 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 0.0003 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,9) 166.3648 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -166.3644 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) 0.0001 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) 172.8209 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,10) -33.1083 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,14) 57.9165 calculate D2E/DX2 analytically ! ! D23 D(9,6,7,8) 6.5545 calculate D2E/DX2 analytically ! ! D24 D(9,6,7,10) 160.6253 calculate D2E/DX2 analytically ! ! D25 D(9,6,7,14) -108.3499 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,11) -49.4812 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,15) -171.7241 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,16) 73.084 calculate D2E/DX2 analytically ! ! D29 D(8,7,14,11) -175.2836 calculate D2E/DX2 analytically ! ! D30 D(8,7,14,15) 62.4735 calculate D2E/DX2 analytically ! ! D31 D(8,7,14,16) -52.7184 calculate D2E/DX2 analytically ! ! D32 D(10,7,14,11) 70.7636 calculate D2E/DX2 analytically ! ! D33 D(10,7,14,15) -51.4793 calculate D2E/DX2 analytically ! ! D34 D(10,7,14,16) -166.6712 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,7) -0.0001 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.517 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -103.2297 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,7) 103.2292 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.2537 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0004 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,7) -102.5165 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0005 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 154.2539 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628296 0.235862 -0.001220 2 1 0 -2.278455 0.605598 0.955827 3 1 0 -2.577058 -0.844434 -0.113261 4 6 0 -3.529050 0.967804 -0.753411 5 1 0 -4.100050 0.456861 -1.527351 6 6 0 -3.531571 2.375009 -0.753524 7 6 0 -2.633441 3.110295 -0.001456 8 1 0 -2.586079 4.190750 -0.113671 9 1 0 -4.104400 2.883778 -1.527546 10 1 0 -2.282278 2.741972 0.955652 11 6 0 -0.629459 0.983559 -0.781133 12 1 0 -0.760239 0.440215 -1.710182 13 1 0 -0.104756 0.441939 0.000756 14 6 0 -0.631938 2.369628 -0.781246 15 1 0 -0.109169 2.913245 0.000551 16 1 0 -0.764655 2.912347 -1.710386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083989 0.000000 3 H 1.087298 1.826117 0.000000 4 C 1.383072 2.148645 2.144828 0.000000 5 H 2.131661 3.083263 2.452045 1.089076 0.000000 6 C 2.440864 2.760978 3.418457 1.407208 2.145057 7 C 2.874438 2.704795 3.956710 2.440865 3.394114 8 H 3.956711 3.753901 5.035191 3.418456 4.269956 9 H 3.394114 3.832926 4.269957 2.145057 2.426921 10 H 2.704795 2.136377 3.753901 2.760980 3.832928 11 C 2.272150 2.424680 2.753316 2.899767 3.588768 12 H 2.540069 3.072448 2.738851 2.976588 3.344853 13 H 2.531941 2.379897 2.789270 3.545573 4.277582 14 C 3.024375 2.973254 3.815741 3.218562 4.030279 15 H 3.676192 3.308110 4.497064 4.006094 4.929041 16 H 3.682116 3.836845 4.466431 3.512681 4.145814 6 7 8 9 10 6 C 0.000000 7 C 1.383073 0.000000 8 H 2.144827 1.087298 0.000000 9 H 1.089076 2.131662 2.452044 0.000000 10 H 2.148646 1.083989 1.826117 3.083263 0.000000 11 C 3.218564 3.024376 3.815749 4.030283 2.973256 12 H 3.512678 3.682114 4.466436 4.145813 3.836842 13 H 4.006090 3.676190 4.497070 4.929039 3.308108 14 C 2.899771 2.272152 2.753327 3.588775 2.424680 15 H 3.545584 2.531952 2.789292 4.277595 2.379907 16 H 2.976599 2.540076 2.738868 3.344868 3.072453 11 12 13 14 15 11 C 0.000000 12 H 1.084186 0.000000 13 H 1.086284 1.832204 0.000000 14 C 1.386071 2.145232 2.146027 0.000000 15 H 2.146025 3.076749 2.471310 1.086285 0.000000 16 H 2.145231 2.472136 3.076750 1.084186 1.832204 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 0.447004 1.437219 0.489787 2 1 0 0.126500 1.068187 1.457322 3 1 0 0.394225 2.517596 0.379248 4 6 0 1.322573 0.703609 -0.290010 5 1 0 1.870086 1.213468 -1.081440 6 6 0 1.322581 -0.703599 -0.290009 7 6 0 0.447015 -1.437218 0.489785 8 1 0 0.394253 -2.517596 0.379249 9 1 0 1.870101 -1.213453 -1.081437 10 1 0 0.126507 -1.068190 1.457321 11 6 0 -1.576498 0.693031 -0.227353 12 1 0 -1.473765 1.236064 -1.160101 13 1 0 -2.075612 1.235650 0.570434 14 6 0 -1.576494 -0.693041 -0.227353 15 1 0 -2.075613 -1.235660 0.570431 16 1 0 -1.473765 -1.236072 -1.160104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400396 3.4584527 2.2556468 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.844715454273 2.715951099587 0.925562413215 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 0.844715454273 2.715951099587 0.925562413215 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 0.844715454273 2.715951099587 0.925562413215 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.844715454273 2.715951099587 0.925562413215 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.239050576556 2.018581340006 2.753939531081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.239050576556 2.018581340006 2.753939531081 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 0.744976699352 4.757566466426 0.716675010646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 0.744976699352 4.757566466426 0.716675010646 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.499300274287 1.329627917575 -0.548039793568 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 2.499300274287 1.329627917575 -0.548039793568 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 2.499300274287 1.329627917575 -0.548039793568 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.499300274287 1.329627917575 -0.548039793568 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 3.533949919267 2.293121623979 -2.043625095379 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 3.533949919267 2.293121623979 -2.043625095379 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 2.499315136244 -1.329609536386 -0.548037803339 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 2.499315136244 -1.329609536386 -0.548037803339 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 2.499315136244 -1.329609536386 -0.548037803339 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 2.499315136244 -1.329609536386 -0.548037803339 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 0.844735631078 -2.715948678335 0.925558833101 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 0.844735631078 -2.715948678335 0.925558833101 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 0.844735631078 -2.715948678335 0.925558833101 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 0.844735631078 -2.715948678335 0.925558833101 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.745029589905 -4.757566305949 0.716675925523 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.745029589905 -4.757566305949 0.716675925523 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 3.533978177690 -2.293093627571 -2.043619858933 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 3.533978177690 -2.293093627571 -2.043619858933 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.239064077932 -2.018586574414 2.753937211719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 0.239064077932 -2.018586574414 2.753937211719 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -2.979148897691 1.309637877057 -0.429634282723 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 -2.979148897691 1.309637877057 -0.429634282723 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 -2.979148897691 1.309637877057 -0.429634282723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -2.979148897691 1.309637877057 -0.429634282723 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -2.785013152755 2.335823056534 -2.192273782751 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -2.785013152755 2.335823056534 -2.192273782751 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -3.922337556946 2.335040360079 1.077963616378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -3.922337556946 2.335040360079 1.077963616378 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 -2.979141751948 -1.309657000323 -0.429634665470 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 38 SP 3 bf 93 - 96 -2.979141751948 -1.309657000323 -0.429634665470 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 39 SP 1 bf 97 - 100 -2.979141751948 -1.309657000323 -0.429634665470 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 -2.979141751948 -1.309657000323 -0.429634665470 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -3.922340874917 -2.335059218414 1.077957553032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -3.922340874917 -2.335059218414 1.077957553032 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -2.785012533540 -2.335837195725 -2.192278318622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -2.785012533540 -2.335837195725 -2.192278318622 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9833116003 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= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\fianl for MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885616 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.91D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46604 0.50501 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62705 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85457 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95406 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05971 1.07044 Alpha virt. eigenvalues -- 1.11173 1.16085 1.23220 1.28852 1.38670 Alpha virt. eigenvalues -- 1.39796 1.49552 1.52971 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73961 1.76501 1.82971 1.92169 1.93227 Alpha virt. eigenvalues -- 1.96108 1.97577 1.99286 2.03561 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19524 2.19777 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57660 Alpha virt. eigenvalues -- 2.60457 2.60923 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05002 4.12015 4.22897 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43253 4.53693 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 1 1 C 1S 0.70319 0.70041 -0.00015 0.00018 -0.02228 2 2S 0.03560 0.03490 -0.00042 0.00065 -0.00140 3 2PX -0.00024 -0.00010 0.00003 0.00000 -0.00021 4 2PY -0.00024 0.00000 0.00007 -0.00006 0.00012 5 2PZ -0.00001 -0.00006 0.00002 0.00002 0.00014 6 3S -0.01450 -0.01067 0.00173 -0.00309 0.00303 7 3PX 0.00018 0.00004 -0.00078 0.00083 0.00093 8 3PY 0.00250 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110 2S -0.00119 -0.00104 0.00296 0.00002 -0.00001 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00240 0.21374 108 2S 0.00057 0.10797 0.14098 109 16 H 1S 0.00326 -0.00052 -0.00845 0.21341 110 2S 0.00069 -0.00814 -0.02525 0.10436 0.13119 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.70172 3 2PX 0.60046 4 2PY 0.73022 5 2PZ 0.69996 6 3S 0.62304 7 3PX 0.37682 8 3PY 0.28780 9 3PZ 0.31367 10 4XX -0.01613 11 4YY 0.01096 12 4ZZ 0.00287 13 4XY 0.00384 14 4XZ 0.00452 15 4YZ 0.00496 16 2 H 1S 0.53077 17 2S 0.31341 18 3 H 1S 0.53023 19 2S 0.32949 20 4 C 1S 1.99185 21 2S 0.70935 22 2PX 0.64241 23 2PY 0.75039 24 2PZ 0.67937 25 3S 0.49130 26 3PX 0.32132 27 3PY 0.19553 28 3PZ 0.29024 29 4XX -0.01238 30 4YY 0.00187 31 4ZZ -0.00540 32 4XY 0.00867 33 4XZ 0.00528 34 4YZ 0.00989 35 5 H 1S 0.53357 36 2S 0.34595 37 6 C 1S 1.99185 38 2S 0.70935 39 2PX 0.64241 40 2PY 0.75039 41 2PZ 0.67937 42 3S 0.49130 43 3PX 0.32132 44 3PY 0.19553 45 3PZ 0.29024 46 4XX -0.01238 47 4YY 0.00187 48 4ZZ -0.00540 49 4XY 0.00867 50 4XZ 0.00528 51 4YZ 0.00989 52 7 C 1S 1.99218 53 2S 0.70172 54 2PX 0.60046 55 2PY 0.73022 56 2PZ 0.69996 57 3S 0.62304 58 3PX 0.37682 59 3PY 0.28780 60 3PZ 0.31367 61 4XX -0.01613 62 4YY 0.01096 63 4ZZ 0.00287 64 4XY 0.00384 65 4XZ 0.00452 66 4YZ 0.00496 67 8 H 1S 0.53023 68 2S 0.32949 69 9 H 1S 0.53357 70 2S 0.34595 71 10 H 1S 0.53077 72 2S 0.31341 73 11 C 1S 1.99209 74 2S 0.69808 75 2PX 0.57339 76 2PY 0.74476 77 2PZ 0.71319 78 3S 0.60741 79 3PX 0.41474 80 3PY 0.22770 81 3PZ 0.31604 82 4XX -0.02015 83 4YY 0.00176 84 4ZZ 0.00727 85 4XY 0.00611 86 4XZ 0.00290 87 4YZ 0.01224 88 12 H 1S 0.52903 89 2S 0.31873 90 13 H 1S 0.52921 91 2S 0.32549 92 14 C 1S 1.99209 93 2S 0.69808 94 2PX 0.57339 95 2PY 0.74476 96 2PZ 0.71319 97 3S 0.60741 98 3PX 0.41474 99 3PY 0.22770 100 3PZ 0.31604 101 4XX -0.02015 102 4YY 0.00176 103 4ZZ 0.00727 104 4XY 0.00611 105 4XZ 0.00290 106 4YZ 0.01224 107 15 H 1S 0.52921 108 2S 0.32549 109 16 H 1S 0.52903 110 2S 0.31873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097542 0.370661 0.362287 0.564507 -0.059617 -0.043039 2 H 0.370661 0.564548 -0.043161 -0.029618 0.005452 -0.013395 3 H 0.362287 -0.043161 0.573309 -0.026899 -0.007310 0.005466 4 C 0.564507 -0.029618 -0.026899 4.789079 0.369500 0.546478 5 H -0.059617 0.005452 -0.007310 0.369500 0.617450 -0.045290 6 C -0.043039 -0.013395 0.005466 0.546478 -0.045290 4.789081 7 C -0.030612 0.005838 0.000390 -0.043039 0.006653 0.564507 8 H 0.000390 -0.000092 -0.000007 0.005466 -0.000159 -0.026899 9 H 0.006653 -0.000012 -0.000159 -0.045290 -0.008003 0.369500 10 H 0.005838 0.005138 -0.000092 -0.013395 -0.000012 -0.029618 11 C 0.090642 -0.013431 -0.004596 -0.013624 0.000600 -0.022235 12 H -0.007011 0.000918 -0.000779 -0.002515 0.000400 0.000448 13 H -0.008625 -0.002766 0.000387 0.000309 -0.000044 0.000524 14 C -0.014198 -0.006334 0.000937 -0.022235 -0.000100 -0.013624 15 H 0.000868 0.000433 -0.000025 0.000524 0.000006 0.000309 16 H 0.000601 -0.000001 -0.000023 0.000448 -0.000006 -0.002515 7 8 9 10 11 12 1 C -0.030612 0.000390 0.006653 0.005838 0.090642 -0.007011 2 H 0.005838 -0.000092 -0.000012 0.005138 -0.013431 0.000918 3 H 0.000390 -0.000007 -0.000159 -0.000092 -0.004596 -0.000779 4 C -0.043039 0.005466 -0.045290 -0.013395 -0.013624 -0.002515 5 H 0.006653 -0.000159 -0.008003 -0.000012 0.000600 0.000400 6 C 0.564507 -0.026899 0.369500 -0.029618 -0.022235 0.000448 7 C 5.097540 0.362287 -0.059617 0.370661 -0.014198 0.000601 8 H 0.362287 0.573309 -0.007310 -0.043161 0.000937 -0.000023 9 H -0.059617 -0.007310 0.617450 0.005452 -0.000100 -0.000006 10 H 0.370661 -0.043161 0.005452 0.564549 -0.006334 -0.000001 11 C -0.014198 0.000937 -0.000100 -0.006334 5.023117 0.382184 12 H 0.000601 -0.000023 -0.000006 -0.000001 0.382184 0.553318 13 H 0.000868 -0.000025 0.000006 0.000433 0.376815 -0.042359 14 C 0.090643 -0.004596 0.000600 -0.013431 0.570245 -0.034304 15 H -0.008624 0.000387 -0.000044 -0.002766 -0.038184 0.004828 16 H -0.007011 -0.000779 0.000400 0.000917 -0.034304 -0.007933 13 14 15 16 1 C -0.008625 -0.014198 0.000868 0.000601 2 H -0.002766 -0.006334 0.000433 -0.000001 3 H 0.000387 0.000937 -0.000025 -0.000023 4 C 0.000309 -0.022235 0.000524 0.000448 5 H -0.000044 -0.000100 0.000006 -0.000006 6 C 0.000524 -0.013624 0.000309 -0.002515 7 C 0.000868 0.090643 -0.008624 -0.007011 8 H -0.000025 -0.004596 0.000387 -0.000779 9 H 0.000006 0.000600 -0.000044 0.000400 10 H 0.000433 -0.013431 -0.002766 0.000917 11 C 0.376815 0.570245 -0.038184 -0.034304 12 H -0.042359 -0.034304 0.004828 -0.007933 13 H 0.570651 -0.038184 -0.008126 0.004828 14 C -0.038184 5.023116 0.376815 0.382184 15 H -0.008126 0.376815 0.570651 -0.042359 16 H 0.004828 0.382184 -0.042359 0.553319 Mulliken charges: 1 1 C -0.336887 2 H 0.155821 3 H 0.140275 4 C -0.079696 5 H 0.120480 6 C -0.079697 7 C -0.336887 8 H 0.140275 9 H 0.120480 10 H 0.155821 11 C -0.297535 12 H 0.152235 13 H 0.145308 14 C -0.297535 15 H 0.145308 16 H 0.152234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040791 4 C 0.040784 6 C 0.040783 7 C -0.040791 11 C 0.000007 14 C 0.000007 APT charges: 1 1 C 0.067093 2 H -0.004469 3 H 0.002112 4 C -0.060651 5 H 0.005096 6 C -0.060651 7 C 0.067094 8 H 0.002111 9 H 0.005096 10 H -0.004469 11 C -0.008313 12 H -0.005163 13 H 0.004295 14 C -0.008311 15 H 0.004294 16 H -0.005164 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064736 4 C -0.055555 6 C -0.055555 7 C 0.064736 11 C -0.009181 14 C -0.009181 Electronic spatial extent (au): = 615.1453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3943 Y= 0.0000 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6397 YY= -35.6271 ZZ= -36.6987 XY= 0.0000 XZ= -2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9564 XY= 0.0000 XZ= -2.5886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6319 YYY= 0.0000 ZZZ= 0.1695 XYY= -1.1115 XXY= 0.0000 XXZ= -1.8787 XZZ= -1.1864 YZZ= 0.0000 YYZ= -1.1639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1254 YYYY= -313.5802 ZZZZ= -102.6196 XXXY= 0.0000 XXXZ= -16.8038 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -2.7291 ZZZY= 0.0000 XXYY= -122.2786 XXZZ= -82.8066 YYZZ= -71.9662 XXYZ= 0.0000 YYXZ= -4.1388 ZZXY= 0.0000 N-N= 2.239833116003D+02 E-N=-9.900909367186D+02 KE= 2.321593951245D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882251 3 O -10.180973 15.878643 4 O -10.180382 15.889376 5 O -10.175700 15.876229 6 O -10.175197 15.885938 7 O -0.800264 1.459452 8 O -0.739311 1.504168 9 O -0.710801 1.510876 10 O -0.617144 1.380732 11 O -0.575811 1.289971 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421554 1.228832 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135903 19 O -0.350040 1.226347 20 O -0.337462 1.174033 21 O -0.335089 0.968368 22 O -0.221105 1.137819 23 O -0.218921 1.196121 24 V -0.008602 1.398182 25 V 0.019585 1.404218 26 V 0.096113 0.931843 27 V 0.109806 0.882093 28 V 0.125102 1.613570 29 V 0.143897 0.879597 30 V 0.146745 1.063227 31 V 0.152167 0.997871 32 V 0.172588 1.036924 33 V 0.203534 1.222061 34 V 0.205530 0.992448 35 V 0.239714 1.091913 36 V 0.250016 1.128419 37 V 0.293467 1.369466 38 V 0.324236 1.238539 39 V 0.364902 1.499045 40 V 0.431819 1.411322 41 V 0.466038 1.532490 42 V 0.505008 1.574752 43 V 0.523900 1.618742 44 V 0.555611 1.879862 45 V 0.577123 1.939557 46 V 0.584256 1.751120 47 V 0.615809 1.783523 48 V 0.627046 2.388069 49 V 0.643079 2.068223 50 V 0.657927 2.211941 51 V 0.672460 1.947959 52 V 0.675424 2.385038 53 V 0.730265 2.462846 54 V 0.745280 2.539883 55 V 0.821012 2.570331 56 V 0.854567 2.813900 57 V 0.864381 2.532459 58 V 0.864605 2.888850 59 V 0.867206 2.865637 60 V 0.884810 2.849891 61 V 0.893858 2.572627 62 V 0.938568 2.742364 63 V 0.954065 2.625989 64 V 0.961269 2.620714 65 V 0.989676 2.655349 66 V 1.007515 2.267280 67 V 1.059712 2.315849 68 V 1.070441 2.305372 69 V 1.111729 2.483517 70 V 1.160853 2.262658 71 V 1.232201 2.332395 72 V 1.288517 2.253038 73 V 1.386704 2.461814 74 V 1.397956 2.553845 75 V 1.495522 2.678767 76 V 1.529708 2.643649 77 V 1.609279 2.800346 78 V 1.612277 2.739860 79 V 1.739608 2.933866 80 V 1.765007 2.937620 81 V 1.829715 3.011939 82 V 1.921686 3.075448 83 V 1.932273 3.255102 84 V 1.961078 3.111341 85 V 1.975767 3.274101 86 V 1.992858 3.313081 87 V 2.035615 3.415015 88 V 2.053452 3.288609 89 V 2.090326 3.447419 90 V 2.130532 3.536845 91 V 2.195237 3.547521 92 V 2.197775 3.484849 93 V 2.252003 3.599256 94 V 2.277814 3.511746 95 V 2.278320 3.519844 96 V 2.431922 3.691525 97 V 2.528527 4.114954 98 V 2.576605 4.024255 99 V 2.604569 4.395004 100 V 2.609235 3.964821 101 V 2.671197 4.158392 102 V 2.700699 4.543458 103 V 2.870209 4.727181 104 V 3.050020 4.809412 105 V 4.120154 10.153626 106 V 4.228970 10.370551 107 V 4.279249 10.129171 108 V 4.287425 10.294643 109 V 4.432526 10.396477 110 V 4.536931 10.242776 Total kinetic energy from orbitals= 2.321593951245D+02 Exact polarizability: 76.071 0.000 80.746 -6.781 0.000 50.533 Approx polarizability: 130.577 0.000 137.842 -12.364 0.000 74.236 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 --- -526.7018 -9.8749 -2.0103 -0.0006 -0.0003 0.0003 Low frequencies --- 8.0636 136.1620 201.4821 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9334265 3.1379301 0.8390806 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 -- -526.7018 136.1612 201.4810 Red. masses -- 8.2207 2.2123 3.8182 Frc consts -- 1.3437 0.0242 0.0913 IR Inten -- 5.8023 0.7841 0.9354 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 0.11 -0.10 -0.07 0.05 -0.21 -0.11 -0.11 2 1 -0.18 -0.04 -0.14 -0.10 -0.13 0.02 0.01 -0.05 -0.01 3 1 0.24 0.10 0.06 -0.11 -0.06 0.13 -0.30 -0.12 -0.16 4 6 0.01 0.07 0.02 -0.03 0.02 0.04 -0.09 -0.05 -0.06 5 1 -0.09 -0.01 -0.09 -0.04 0.09 0.08 -0.20 -0.04 -0.13 6 6 0.01 -0.07 0.02 0.03 0.02 -0.04 0.09 -0.05 0.06 7 6 0.36 -0.12 0.11 0.10 -0.07 -0.05 0.21 -0.11 0.11 8 1 0.24 -0.10 0.06 0.11 -0.06 -0.13 0.30 -0.12 0.16 9 1 -0.09 0.01 -0.09 0.04 0.09 -0.08 0.20 -0.04 0.13 10 1 -0.18 0.04 -0.14 0.10 -0.13 -0.02 -0.01 -0.05 0.01 11 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 0.06 0.16 0.13 12 1 0.12 0.04 0.02 0.20 -0.19 -0.29 -0.09 0.29 0.19 13 1 0.09 0.05 0.06 0.06 0.30 -0.34 0.04 0.01 0.22 14 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 -0.06 0.16 -0.13 15 1 0.09 -0.05 0.06 -0.06 0.30 0.34 -0.04 0.01 -0.22 16 1 0.12 -0.04 0.02 -0.20 -0.19 0.29 0.09 0.29 -0.19 4 5 6 A A A Frequencies -- 283.8361 374.9143 405.1794 Red. masses -- 2.7341 2.5519 2.9189 Frc consts -- 0.1298 0.2113 0.2823 IR Inten -- 0.3243 0.1106 2.3227 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.16 0.02 0.22 -0.03 0.04 0.04 0.03 2 1 0.14 -0.14 0.15 0.00 0.47 0.06 0.29 0.09 0.13 3 1 0.04 -0.03 0.27 0.06 0.20 -0.33 -0.12 0.03 -0.07 4 6 -0.16 0.00 -0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 5 1 -0.37 0.03 -0.22 -0.15 -0.12 -0.06 -0.14 0.02 -0.16 6 6 -0.16 0.00 -0.09 -0.10 0.00 0.05 0.02 0.06 0.05 7 6 0.05 0.04 0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.03 8 1 0.04 0.03 0.27 0.06 -0.20 -0.33 0.12 0.03 0.07 9 1 -0.37 -0.03 -0.22 -0.15 0.12 -0.06 0.14 0.02 0.16 10 1 0.14 0.14 0.15 0.00 -0.47 0.06 -0.29 0.09 -0.13 11 6 0.10 0.00 -0.07 0.08 0.00 0.01 0.25 -0.10 0.07 12 1 0.27 0.00 -0.05 0.10 -0.01 0.01 0.35 -0.09 0.09 13 1 -0.01 0.00 -0.14 0.04 -0.01 -0.01 0.31 -0.04 0.06 14 6 0.10 0.00 -0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 15 1 -0.01 0.00 -0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.06 16 1 0.27 0.00 -0.05 0.10 0.01 0.01 -0.35 -0.09 -0.09 7 8 9 A A A Frequencies -- 490.9799 590.0441 626.7081 Red. masses -- 2.5057 1.9946 1.0930 Frc consts -- 0.3559 0.4091 0.2529 IR Inten -- 0.6438 0.0112 1.6405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.09 -0.03 0.07 0.06 0.00 0.00 0.02 2 1 -0.31 0.09 -0.14 -0.07 0.48 0.21 -0.02 -0.03 0.00 3 1 0.06 0.03 -0.09 0.13 0.04 -0.33 0.02 0.01 0.06 4 6 0.14 0.00 0.14 -0.10 -0.11 0.11 -0.02 0.00 0.01 5 1 0.40 0.04 0.34 -0.21 -0.02 0.10 -0.04 -0.01 0.00 6 6 -0.14 0.00 -0.14 0.10 -0.11 -0.11 -0.02 0.00 0.01 7 6 0.08 0.02 0.09 0.03 0.07 -0.06 0.00 0.00 0.02 8 1 -0.06 0.03 0.09 -0.13 0.04 0.33 0.02 -0.01 0.06 9 1 -0.40 0.04 -0.34 0.21 -0.02 -0.10 -0.04 0.01 0.00 10 1 0.31 0.09 0.14 0.07 0.48 -0.21 -0.02 0.03 0.00 11 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 0.06 -0.07 13 1 0.08 -0.06 0.07 -0.03 0.01 -0.02 0.45 -0.06 0.25 14 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 15 1 -0.08 -0.06 -0.07 0.03 0.01 0.02 0.45 0.06 0.25 16 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 -0.06 -0.07 10 11 12 A A A Frequencies -- 695.9502 782.2987 814.9245 Red. masses -- 1.2105 1.5037 1.1189 Frc consts -- 0.3454 0.5422 0.4378 IR Inten -- 24.0284 0.4998 0.1771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.00 -0.01 -0.03 2 1 -0.19 -0.11 -0.14 0.30 0.13 0.18 -0.31 -0.15 -0.19 3 1 0.32 0.09 0.28 -0.43 -0.10 -0.31 -0.28 -0.03 -0.06 4 6 -0.07 0.00 -0.04 0.12 0.03 0.06 -0.02 0.03 0.01 5 1 0.37 0.05 0.29 -0.12 -0.02 -0.14 -0.03 0.02 0.00 6 6 -0.07 0.00 -0.04 -0.12 0.03 -0.06 -0.02 -0.03 0.01 7 6 0.00 -0.04 -0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.03 8 1 0.32 -0.09 0.28 0.43 -0.10 0.31 -0.28 0.03 -0.06 9 1 0.37 -0.05 0.29 0.12 -0.02 0.14 -0.03 -0.02 0.00 10 1 -0.19 0.11 -0.14 -0.30 0.13 -0.18 -0.31 0.15 -0.19 11 6 0.02 0.00 0.02 -0.04 0.01 -0.01 0.02 -0.04 0.02 12 1 0.02 0.00 0.01 -0.02 -0.02 -0.03 0.34 -0.05 0.06 13 1 -0.02 -0.01 0.00 -0.10 0.01 -0.05 0.33 0.13 0.09 14 6 0.02 0.00 0.02 0.04 0.01 0.01 0.02 0.04 0.02 15 1 -0.02 0.01 0.00 0.10 0.01 0.05 0.33 -0.13 0.09 16 1 0.02 0.00 0.01 0.02 -0.01 0.03 0.34 0.05 0.06 13 14 15 A A A Frequencies -- 856.6089 911.2843 949.9898 Red. masses -- 1.0294 1.1525 1.3726 Frc consts -- 0.4450 0.5639 0.7299 IR Inten -- 0.2567 14.1657 17.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.09 -0.03 2 1 -0.07 -0.02 -0.04 0.26 0.05 0.12 -0.04 -0.28 -0.18 3 1 -0.08 -0.01 -0.03 0.27 0.04 0.16 -0.07 0.13 0.42 4 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 0.06 0.03 5 1 0.00 0.01 0.00 -0.03 -0.03 -0.05 -0.23 -0.10 -0.27 6 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 -0.06 0.03 7 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.09 -0.03 8 1 -0.08 0.01 -0.03 -0.27 0.04 -0.16 -0.07 -0.13 0.42 9 1 0.00 -0.01 0.00 0.03 -0.03 0.05 -0.23 0.10 -0.27 10 1 -0.07 0.02 -0.04 -0.26 0.05 -0.12 -0.04 0.28 -0.18 11 6 0.01 -0.01 -0.03 0.07 0.01 0.02 0.02 0.01 0.01 12 1 0.08 0.43 0.24 -0.35 -0.12 -0.11 -0.10 -0.04 -0.03 13 1 -0.13 -0.43 0.18 -0.35 -0.11 -0.14 -0.14 -0.04 -0.05 14 6 0.01 0.01 -0.03 -0.07 0.01 -0.02 0.02 -0.01 0.01 15 1 -0.13 0.43 0.18 0.35 -0.11 0.14 -0.14 0.04 -0.05 16 1 0.08 -0.43 0.24 0.35 -0.12 0.11 -0.10 0.04 -0.03 16 17 18 A A A Frequencies -- 971.3255 984.0060 994.3647 Red. masses -- 1.2903 1.3081 1.1405 Frc consts -- 0.7172 0.7462 0.6644 IR Inten -- 0.1098 2.7730 1.9512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.04 -0.01 -0.02 2 1 -0.19 0.07 -0.07 -0.20 -0.02 -0.07 0.19 0.05 0.08 3 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.15 0.01 0.06 4 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.01 -0.01 5 1 -0.30 -0.07 -0.16 0.26 0.04 0.19 0.11 -0.01 0.06 6 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.01 0.01 7 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.04 -0.01 0.02 8 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.15 0.01 -0.06 9 1 -0.30 0.07 -0.16 -0.26 0.04 -0.19 -0.11 -0.01 -0.06 10 1 -0.19 -0.07 -0.07 0.20 -0.02 0.07 -0.19 0.05 -0.08 11 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 -0.01 0.04 12 1 0.11 0.04 0.05 -0.03 -0.07 -0.03 0.54 0.01 0.12 13 1 0.06 0.01 0.03 -0.40 -0.06 -0.17 -0.27 0.06 -0.15 14 6 0.00 0.00 0.01 -0.05 0.02 -0.04 0.05 -0.01 -0.04 15 1 0.06 -0.01 0.03 0.40 -0.06 0.17 0.27 0.06 0.15 16 1 0.11 -0.04 0.05 0.03 -0.07 0.03 -0.54 0.01 -0.12 19 20 21 A A A Frequencies -- 1012.2276 1016.8738 1110.0353 Red. masses -- 1.1873 1.1259 1.6474 Frc consts -- 0.7167 0.6860 1.1960 IR Inten -- 27.5867 5.1411 1.5841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 -0.02 -0.02 0.00 -0.07 0.03 0.05 2 1 0.45 -0.01 0.14 0.34 0.11 0.18 -0.19 0.25 0.10 3 1 0.08 0.06 0.19 0.00 -0.03 -0.08 0.15 0.05 0.02 4 6 0.01 0.01 0.01 -0.04 0.01 -0.04 0.08 0.10 -0.07 5 1 0.08 -0.06 0.01 0.39 0.08 0.30 -0.16 0.55 0.04 6 6 0.01 -0.01 0.01 0.04 0.01 0.04 0.08 -0.10 -0.07 7 6 -0.06 -0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 0.05 8 1 0.08 -0.06 0.19 0.00 -0.03 0.08 0.15 -0.05 0.02 9 1 0.08 0.06 0.01 -0.39 0.08 -0.30 -0.16 -0.55 0.04 10 1 0.45 0.01 0.14 -0.34 0.11 -0.18 -0.19 -0.25 0.10 11 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.00 12 1 0.30 0.13 0.09 -0.13 0.02 -0.03 0.05 0.03 0.02 13 1 0.28 0.09 0.11 0.22 0.02 0.10 0.07 0.03 0.03 14 6 -0.05 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 15 1 0.28 -0.09 0.11 -0.22 0.02 -0.10 0.07 -0.03 0.03 16 1 0.30 -0.13 0.09 0.13 0.02 0.03 0.05 -0.03 0.02 22 23 24 A A A Frequencies -- 1114.4279 1255.9610 1260.3057 Red. masses -- 1.5290 1.4096 1.7984 Frc consts -- 1.1188 1.3101 1.6830 IR Inten -- 0.4869 0.0462 0.1203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 2 1 0.23 -0.21 -0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 3 1 -0.38 0.13 0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 4 6 -0.02 -0.08 0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 5 1 0.13 -0.32 -0.01 -0.06 0.10 0.06 0.09 -0.26 -0.15 6 6 0.02 -0.08 -0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 7 6 0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 8 1 0.38 0.13 -0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 9 1 -0.13 -0.32 0.01 0.06 0.10 -0.06 0.09 0.26 -0.15 10 1 -0.23 -0.21 0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 11 6 0.00 0.00 0.00 -0.04 0.00 0.12 -0.02 0.17 0.00 12 1 0.01 0.00 0.00 -0.09 -0.44 -0.15 0.00 0.37 0.10 13 1 0.01 0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 14 6 0.00 0.00 0.00 0.04 0.00 -0.12 -0.02 -0.17 0.00 15 1 -0.01 0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 16 1 -0.01 0.00 0.00 0.09 -0.44 0.15 0.00 -0.37 0.10 25 26 27 A A A Frequencies -- 1281.0074 1326.6373 1454.2624 Red. masses -- 1.4688 1.5000 1.2165 Frc consts -- 1.4201 1.5554 1.5158 IR Inten -- 0.2659 1.5376 0.8160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 2 1 -0.25 0.27 0.14 0.19 -0.23 -0.11 -0.10 0.36 0.10 3 1 0.04 0.01 0.04 -0.03 -0.02 -0.08 -0.20 0.05 0.40 4 6 0.05 0.02 -0.08 -0.05 0.01 0.06 0.05 -0.06 -0.05 5 1 0.23 -0.42 -0.24 -0.21 0.41 0.22 -0.11 0.34 0.09 6 6 -0.05 0.02 0.08 -0.05 -0.01 0.06 -0.05 -0.06 0.05 7 6 0.06 0.00 -0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 8 1 -0.04 0.01 -0.04 -0.03 0.02 -0.08 0.20 0.05 -0.40 9 1 -0.23 -0.42 0.24 -0.21 -0.41 0.22 0.11 0.34 -0.09 10 1 0.25 0.27 -0.14 0.19 0.23 -0.11 0.10 0.36 -0.10 11 6 -0.01 0.00 0.03 0.01 0.09 0.00 0.00 0.00 0.00 12 1 -0.02 -0.10 -0.03 -0.08 0.21 0.05 0.01 -0.01 0.00 13 1 0.08 0.13 0.00 -0.05 0.20 -0.09 0.01 0.00 0.00 14 6 0.01 0.00 -0.03 0.01 -0.09 0.00 0.00 0.00 0.00 15 1 -0.08 0.13 0.00 -0.05 -0.20 -0.09 -0.01 0.00 0.00 16 1 0.02 -0.10 0.03 -0.08 -0.21 0.05 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1492.8235 1513.9685 1567.6607 Red. masses -- 1.1082 1.6240 1.4398 Frc consts -- 1.4550 2.1931 2.0847 IR Inten -- 1.1843 6.8909 2.5887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 0.04 -0.03 0.05 0.05 2 1 -0.01 0.00 0.00 0.08 -0.30 -0.05 0.03 -0.32 -0.08 3 1 0.00 0.00 0.00 0.27 -0.05 -0.41 0.09 0.02 -0.25 4 6 0.00 0.00 0.00 -0.02 0.16 0.01 0.02 -0.05 -0.02 5 1 0.00 -0.01 0.00 0.15 -0.22 -0.13 -0.04 0.06 0.01 6 6 0.00 0.00 0.00 -0.02 -0.16 0.01 0.02 0.05 -0.02 7 6 0.00 0.00 0.00 -0.03 0.01 0.04 -0.03 -0.05 0.05 8 1 0.00 0.00 0.00 0.27 0.05 -0.41 0.09 -0.02 -0.25 9 1 0.00 -0.01 0.00 0.15 0.22 -0.13 -0.04 -0.06 0.01 10 1 0.01 0.00 0.00 0.08 0.30 -0.05 0.03 0.32 -0.08 11 6 -0.01 0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 -0.01 12 1 0.19 -0.40 -0.24 -0.08 0.10 0.06 0.18 -0.27 -0.20 13 1 0.02 -0.38 0.31 -0.02 0.10 -0.09 0.03 -0.27 0.27 14 6 0.01 0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 -0.01 15 1 -0.02 -0.38 -0.31 -0.02 -0.10 -0.09 0.03 0.27 0.27 16 1 -0.19 -0.40 0.24 -0.08 -0.10 0.06 0.18 0.27 -0.20 31 32 33 A A A Frequencies -- 1612.9423 1616.7492 3152.3743 Red. masses -- 2.4766 2.3697 1.0816 Frc consts -- 3.7962 3.6494 6.3326 IR Inten -- 1.2997 0.6287 4.0099 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 -0.06 0.10 -0.10 -0.10 0.00 -0.01 0.00 2 1 -0.06 0.35 0.07 -0.06 0.38 0.03 -0.02 -0.03 0.06 3 1 -0.07 -0.06 0.21 -0.16 -0.08 0.33 -0.01 0.20 -0.02 4 6 -0.06 0.16 0.04 -0.11 0.10 0.11 0.03 0.03 -0.04 5 1 0.10 -0.14 -0.05 0.09 -0.37 -0.04 -0.34 -0.31 0.49 6 6 -0.06 -0.16 0.04 0.11 0.10 -0.11 -0.03 0.03 0.04 7 6 0.06 0.08 -0.06 -0.10 -0.10 0.10 0.00 -0.01 0.00 8 1 -0.07 0.06 0.21 0.16 -0.08 -0.33 0.01 0.20 0.02 9 1 0.10 0.14 -0.05 -0.09 -0.37 0.04 0.34 -0.31 -0.49 10 1 -0.06 -0.35 0.07 0.06 0.38 -0.03 0.02 -0.03 -0.06 11 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.12 -0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 0.02 13 1 -0.04 -0.22 0.24 -0.01 0.00 -0.01 0.02 -0.02 -0.03 14 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.22 0.24 0.01 0.00 0.01 -0.02 -0.02 0.03 16 1 0.12 0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 -0.02 34 35 36 A A A Frequencies -- 3161.8943 3162.7763 3170.0457 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2047 6.2753 6.2862 IR Inten -- 3.0084 23.4166 26.8803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.03 0.02 0.02 -0.03 -0.03 2 1 0.04 0.05 -0.13 0.10 0.12 -0.29 -0.12 -0.15 0.35 3 1 0.01 -0.15 0.02 0.02 -0.48 0.06 -0.02 0.51 -0.06 4 6 0.01 0.00 -0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 5 1 -0.05 -0.05 0.07 0.19 0.18 -0.28 0.08 0.07 -0.12 6 6 -0.01 0.00 0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 7 6 0.01 0.01 -0.01 -0.01 -0.03 0.02 -0.02 -0.03 0.03 8 1 -0.01 -0.15 -0.02 0.02 0.48 0.06 0.02 0.51 0.06 9 1 0.05 -0.05 -0.07 0.19 -0.18 -0.28 -0.08 0.07 0.12 10 1 -0.04 0.05 0.13 0.10 -0.12 -0.29 0.12 -0.15 -0.35 11 6 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 12 1 0.05 0.19 -0.34 0.01 0.03 -0.05 0.02 0.07 -0.12 13 1 -0.24 0.26 0.41 -0.03 0.04 0.06 -0.08 0.09 0.13 14 6 -0.02 -0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 15 1 0.24 0.26 -0.41 -0.03 -0.04 0.06 0.08 0.09 -0.13 16 1 -0.05 0.19 0.34 0.01 -0.03 -0.05 -0.02 0.07 0.12 37 38 39 A A A Frequencies -- 3174.0551 3177.0731 3238.5981 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3301 6.4407 6.8867 IR Inten -- 10.4204 7.5631 1.0408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 2 1 -0.01 -0.02 0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 3 1 0.00 -0.01 0.00 0.01 -0.28 0.03 -0.01 0.15 -0.01 4 6 -0.01 -0.01 0.01 0.03 0.02 -0.04 0.00 0.00 0.00 5 1 0.09 0.09 -0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 6 6 -0.01 0.01 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 8 1 0.00 0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.01 9 1 0.09 -0.09 -0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 10 1 -0.01 0.02 0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 11 6 -0.02 0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 12 1 -0.05 -0.20 0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 13 1 0.24 -0.26 -0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 14 6 -0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 15 1 0.24 0.26 -0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 16 1 -0.05 0.20 0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 40 41 42 A A A Frequencies -- 3244.4090 3246.7711 3262.8896 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9111 6.9191 7.0053 IR Inten -- 8.1455 15.9397 22.3089 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 2 1 -0.17 -0.19 0.48 -0.16 -0.18 0.47 0.02 0.02 -0.06 3 1 0.03 -0.42 0.04 0.02 -0.38 0.03 0.00 0.05 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.04 0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 0.01 0.01 8 1 0.03 0.42 0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 9 1 -0.04 0.04 0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 10 1 -0.17 0.19 0.48 0.16 -0.18 -0.47 0.02 -0.02 -0.06 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 12 1 0.01 0.04 -0.07 -0.02 -0.10 0.17 0.06 0.28 -0.48 13 1 0.02 -0.02 -0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 14 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 15 1 0.02 0.02 -0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 16 1 0.01 -0.04 -0.07 0.02 -0.10 -0.17 0.06 -0.28 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 415.83519 521.83487 800.09920 X 0.99977 0.00000 -0.02153 Y 0.00000 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20829 0.16598 0.10825 Rotational constants (GHZ): 4.34004 3.45845 2.25565 1 imaginary frequencies ignored. Zero-point vibrational energy 369029.0 (Joules/Mol) 88.20004 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.91 289.89 408.38 539.42 582.96 (Kelvin) 706.41 848.94 901.69 1001.32 1125.55 1172.49 1232.47 1311.13 1366.82 1397.52 1415.76 1430.67 1456.37 1463.05 1597.09 1603.41 1807.05 1813.30 1843.08 1908.73 2092.36 2147.84 2178.26 2255.51 2320.66 2326.14 4535.56 4549.25 4550.52 4560.98 4566.75 4571.09 4659.61 4667.98 4671.37 4694.56 Zero-point correction= 0.140556 (Hartree/Particle) Thermal correction to Energy= 0.146978 Thermal correction to Enthalpy= 0.147922 Thermal correction to Gibbs Free Energy= 0.110982 Sum of electronic and zero-point Energies= -234.403330 Sum of electronic and thermal Energies= -234.396908 Sum of electronic and thermal Enthalpies= -234.395964 Sum of electronic and thermal Free Energies= -234.432903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.230 24.806 77.746 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.452 18.845 11.962 Vibration 1 0.614 1.917 2.857 Vibration 2 0.638 1.838 2.120 Vibration 3 0.682 1.704 1.510 Vibration 4 0.746 1.524 1.060 Vibration 5 0.770 1.459 0.944 Vibration 6 0.847 1.270 0.681 Vibration 7 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.894820D-51 -51.048264 -117.542973 Total V=0 0.400624D+14 13.602737 31.321458 Vib (Bot) 0.205254D-63 -63.687707 -146.646366 Vib (Bot) 1 0.149487D+01 0.174604 0.402040 Vib (Bot) 2 0.989086D+00 -0.004766 -0.010974 Vib (Bot) 3 0.675991D+00 -0.170059 -0.391575 Vib (Bot) 4 0.483966D+00 -0.315185 -0.725741 Vib (Bot) 5 0.438221D+00 -0.358307 -0.825032 Vib (Bot) 6 0.337415D+00 -0.471835 -1.086441 Vib (Bot) 7 0.255653D+00 -0.592349 -1.363934 Vib (V=0) 0.918954D+01 0.963294 2.218066 Vib (V=0) 1 0.207627D+01 0.317285 0.730575 Vib (V=0) 2 0.160828D+01 0.206363 0.475167 Vib (V=0) 3 0.134081D+01 0.127368 0.293275 Vib (V=0) 4 0.119586D+01 0.077681 0.178867 Vib (V=0) 5 0.116486D+01 0.066273 0.152600 Vib (V=0) 6 0.110320D+01 0.042654 0.098214 Vib (V=0) 7 0.106157D+01 0.025948 0.059747 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149158D+06 5.173645 11.912759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003665 0.000009205 -0.000003257 2 1 0.000003809 0.000002837 -0.000003579 3 1 0.000008510 0.000000373 0.000002351 4 6 -0.000009811 -0.000004963 0.000000082 5 1 -0.000000899 -0.000000552 0.000001157 6 6 -0.000008887 0.000005141 0.000000151 7 6 -0.000004479 -0.000009535 -0.000003143 8 1 0.000008888 -0.000000389 0.000002225 9 1 -0.000000865 0.000000572 0.000001117 10 1 0.000003932 -0.000002806 -0.000003789 11 6 0.000006843 0.000001495 0.000002849 12 1 0.000000037 0.000003526 0.000000477 13 1 -0.000005127 -0.000004396 -0.000000022 14 6 0.000007646 -0.000001549 0.000002627 15 1 -0.000005701 0.000004537 0.000000095 16 1 -0.000000232 -0.000003496 0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009811 RMS 0.000004437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019641 RMS 0.000004829 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03372 0.00166 0.00690 0.01125 0.01502 Eigenvalues --- 0.01731 0.01976 0.02215 0.02530 0.02572 Eigenvalues --- 0.02961 0.02975 0.03369 0.04370 0.04904 Eigenvalues --- 0.04978 0.05161 0.05470 0.05595 0.05756 Eigenvalues --- 0.06091 0.06512 0.07464 0.09212 0.12103 Eigenvalues --- 0.12616 0.14101 0.16767 0.35286 0.35378 Eigenvalues --- 0.35939 0.35968 0.35998 0.36021 0.36191 Eigenvalues --- 0.36643 0.36675 0.36724 0.37554 0.46062 Eigenvalues --- 0.46280 0.50298 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D21 1 -0.58160 -0.58159 -0.18737 0.18737 -0.17758 D2 D24 D1 A18 A3 1 0.17757 -0.15018 0.15018 0.11871 0.11871 Angle between quadratic step and forces= 38.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014452 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R2 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R3 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R4 4.29374 0.00000 0.00000 -0.00006 -0.00006 4.29368 R5 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R6 2.65924 0.00000 0.00000 0.00003 0.00003 2.65926 R7 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R8 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R9 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R10 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R11 4.29374 0.00000 0.00000 -0.00007 -0.00007 4.29368 R12 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A2 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A3 1.47756 -0.00001 0.00000 -0.00016 -0.00016 1.47740 A4 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A5 1.82360 -0.00001 0.00000 -0.00013 -0.00013 1.82348 A6 1.78452 0.00002 0.00000 0.00019 0.00019 1.78472 A7 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A8 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A9 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A10 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A11 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A12 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A13 2.09492 0.00000 0.00000 0.00010 0.00010 2.09501 A14 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A15 1.78453 0.00002 0.00000 0.00019 0.00019 1.78472 A16 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A17 1.82362 -0.00001 0.00000 -0.00014 -0.00014 1.82348 A18 1.47756 -0.00001 0.00000 -0.00015 -0.00015 1.47740 A19 1.59390 0.00000 0.00000 0.00008 0.00008 1.59399 A20 1.58458 0.00000 0.00000 -0.00013 -0.00013 1.58446 A21 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A22 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A23 2.09540 0.00000 0.00000 -0.00006 -0.00006 2.09534 A24 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A25 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A26 1.58459 0.00000 0.00000 -0.00014 -0.00014 1.58446 A27 1.59391 0.00000 0.00000 0.00008 0.00008 1.59399 A28 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A29 2.09539 0.00000 0.00000 -0.00005 -0.00005 2.09534 A30 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 D1 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80344 D2 0.57784 0.00000 0.00000 -0.00001 -0.00001 0.57783 D3 -0.11439 0.00000 0.00000 0.00005 0.00005 -0.11434 D4 -3.01629 0.00000 0.00000 0.00004 0.00004 -3.01625 D5 1.89106 0.00000 0.00000 0.00008 0.00008 1.89114 D6 -1.01084 0.00000 0.00000 0.00007 0.00007 -1.01078 D7 2.90896 0.00000 0.00000 0.00011 0.00011 2.90907 D8 0.89849 0.00000 0.00000 0.00011 0.00011 0.89859 D9 -1.23506 0.00000 0.00000 0.00007 0.00007 -1.23498 D10 0.92011 0.00000 0.00000 0.00017 0.00017 0.92029 D11 -1.09037 0.00000 0.00000 0.00018 0.00018 -1.09019 D12 3.05928 0.00001 0.00000 0.00014 0.00014 3.05942 D13 -1.27555 0.00000 0.00000 0.00004 0.00004 -1.27552 D14 2.99715 0.00000 0.00000 0.00004 0.00004 2.99719 D15 0.86361 0.00000 0.00000 0.00000 0.00000 0.86361 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 2.90361 0.00000 0.00000 0.00001 0.00001 2.90362 D18 -2.90361 0.00000 0.00000 -0.00002 -0.00002 -2.90362 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D21 -0.57785 0.00000 0.00000 0.00002 0.00002 -0.57783 D22 1.01083 0.00000 0.00000 -0.00006 -0.00006 1.01078 D23 0.11440 0.00000 0.00000 -0.00006 -0.00006 0.11434 D24 2.80344 0.00000 0.00000 0.00000 0.00000 2.80344 D25 -1.89106 0.00000 0.00000 -0.00007 -0.00007 -1.89114 D26 -0.86361 0.00000 0.00000 0.00000 0.00000 -0.86361 D27 -2.99715 0.00000 0.00000 -0.00004 -0.00004 -2.99719 D28 1.27556 0.00000 0.00000 -0.00004 -0.00004 1.27552 D29 -3.05928 -0.00001 0.00000 -0.00014 -0.00014 -3.05942 D30 1.09037 0.00000 0.00000 -0.00018 -0.00018 1.09019 D31 -0.92011 0.00000 0.00000 -0.00018 -0.00018 -0.92029 D32 1.23506 0.00000 0.00000 -0.00007 -0.00007 1.23498 D33 -0.89848 0.00000 0.00000 -0.00011 -0.00011 -0.89859 D34 -2.90896 0.00000 0.00000 -0.00011 -0.00011 -2.90907 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.78926 -0.00001 0.00000 -0.00015 -0.00015 1.78911 D37 -1.80170 0.00000 0.00000 -0.00004 -0.00004 -1.80174 D38 1.80169 0.00000 0.00000 0.00005 0.00005 1.80174 D39 -2.69224 0.00000 0.00000 -0.00010 -0.00010 -2.69233 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 -1.78925 0.00001 0.00000 0.00014 0.00014 -1.78911 D42 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D43 2.69224 0.00000 0.00000 0.00009 0.00009 2.69233 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.397554D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3831 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2721 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0891 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4072 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3831 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0891 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R10 R(7,10) 1.084 -DE/DX = 0.0 ! ! R11 R(7,14) 2.2722 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0842 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.498 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6535 -DE/DX = 0.0 ! ! A3 A(2,1,11) 84.6578 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0301 -DE/DX = 0.0 ! ! A5 A(3,1,11) 104.4849 -DE/DX = 0.0 ! ! A6 A(4,1,11) 102.2457 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.6634 -DE/DX = 0.0 ! ! A8 A(1,4,6) 122.0341 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.9146 -DE/DX = 0.0 ! ! A10 A(4,6,7) 122.0341 -DE/DX = 0.0 ! ! A11 A(4,6,9) 117.9146 -DE/DX = 0.0 ! ! A12 A(7,6,9) 118.6633 -DE/DX = 0.0 ! ! A13 A(6,7,8) 120.0299 -DE/DX = 0.0 ! ! A14 A(6,7,10) 120.6535 -DE/DX = 0.0 ! ! A15 A(6,7,14) 102.2458 -DE/DX = 0.0 ! ! A16 A(8,7,10) 114.4979 -DE/DX = 0.0 ! ! A17 A(8,7,14) 104.4855 -DE/DX = 0.0 ! ! A18 A(10,7,14) 84.6578 -DE/DX = 0.0 ! ! A19 A(1,11,12) 91.3238 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.7898 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.1186 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.162 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0574 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9683 -DE/DX = 0.0 ! ! A25 A(7,14,11) 109.1185 -DE/DX = 0.0 ! ! A26 A(7,14,15) 90.7904 -DE/DX = 0.0 ! ! A27 A(7,14,16) 91.3241 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9681 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0573 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.162 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -160.6255 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.1079 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -6.5541 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -172.8207 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 108.3496 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -57.917 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 166.6714 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 51.4795 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -70.7634 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 52.7185 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -62.4734 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 175.2837 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -73.0837 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 171.7243 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 49.4814 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.0003 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) 166.3648 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -166.3644 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 0.0001 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) 172.8209 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) -33.1083 -DE/DX = 0.0 ! ! D22 D(4,6,7,14) 57.9165 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) 6.5545 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) 160.6253 -DE/DX = 0.0 ! ! D25 D(9,6,7,14) -108.3499 -DE/DX = 0.0 ! ! D26 D(6,7,14,11) -49.4812 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) -171.7241 -DE/DX = 0.0 ! ! D28 D(6,7,14,16) 73.084 -DE/DX = 0.0 ! ! D29 D(8,7,14,11) -175.2836 -DE/DX = 0.0 ! ! D30 D(8,7,14,15) 62.4735 -DE/DX = 0.0 ! ! D31 D(8,7,14,16) -52.7184 -DE/DX = 0.0 ! ! D32 D(10,7,14,11) 70.7636 -DE/DX = 0.0 ! ! D33 D(10,7,14,15) -51.4793 -DE/DX = 0.0 ! ! D34 D(10,7,14,16) -166.6712 -DE/DX = 0.0 ! ! D35 D(1,11,14,7) -0.0001 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.517 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -103.2297 -DE/DX = 0.0 ! ! D38 D(12,11,14,7) 103.2292 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.2537 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0004 -DE/DX = 0.0 ! ! D41 D(13,11,14,7) -102.5165 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0005 -DE/DX = 0.0 ! ! 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MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 2 minutes 42.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 02 17:33:33 2016.