Entering Link 1 = C:\G09W\l1.exe PID= 3720. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Chair TS\Chair_IRC _minimise.chk ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Chair_IRC_minimise ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.36066 0.57377 0. H 0.19583 -0.22526 0.45166 H -0.50994 0.50913 -1.06249 C -0.83803 1.57416 0.70885 C -1.64067 2.72368 0.15429 H -0.67373 1.60021 1.77333 H -1.16683 3.6611 0.43215 H -1.66297 2.67649 -0.92922 C -3.09491 2.72231 0.70224 H -3.57052 3.65883 0.42436 H -3.07252 2.6752 1.78576 C -3.89538 1.57127 0.14772 C -4.37086 0.56999 0.8566 H -4.05973 1.59697 -0.91676 H -4.92583 -0.2301 0.40497 H -4.22145 0.50567 1.91909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0749 estimate D2E/DX2 ! ! R3 R(1,4) 1.3157 estimate D2E/DX2 ! ! R4 R(4,5) 1.5077 estimate D2E/DX2 ! ! R5 R(4,6) 1.0774 estimate D2E/DX2 ! ! R6 R(5,7) 1.0865 estimate D2E/DX2 ! ! R7 R(5,8) 1.0848 estimate D2E/DX2 ! ! R8 R(5,9) 1.554 estimate D2E/DX2 ! ! R9 R(9,10) 1.0865 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5077 estimate D2E/DX2 ! ! R12 R(12,13) 1.3157 estimate D2E/DX2 ! ! R13 R(12,14) 1.0774 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0749 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.307 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8304 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.862 estimate D2E/DX2 ! ! A4 A(1,4,5) 125.078 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.6925 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.224 estimate D2E/DX2 ! ! A7 A(4,5,7) 109.3649 estimate D2E/DX2 ! ! A8 A(4,5,8) 110.192 estimate D2E/DX2 ! ! A9 A(4,5,9) 111.5808 estimate D2E/DX2 ! ! A10 A(7,5,8) 107.5741 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.5837 estimate D2E/DX2 ! ! A12 A(8,5,9) 109.4455 estimate D2E/DX2 ! ! A13 A(5,9,10) 108.5837 estimate D2E/DX2 ! ! A14 A(5,9,11) 109.4455 estimate D2E/DX2 ! ! A15 A(5,9,12) 111.5808 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5741 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.3649 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.1921 estimate D2E/DX2 ! ! A19 A(9,12,13) 125.078 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.224 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6925 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8304 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.862 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.307 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.2724 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.1727 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.4543 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.554 estimate D2E/DX2 ! ! D5 D(1,4,5,7) -125.1958 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -7.1445 estimate D2E/DX2 ! ! D7 D(1,4,5,9) 114.653 estimate D2E/DX2 ! ! D8 D(6,4,5,7) 55.6687 estimate D2E/DX2 ! ! D9 D(6,4,5,8) 173.72 estimate D2E/DX2 ! ! D10 D(6,4,5,9) -64.4825 estimate D2E/DX2 ! ! D11 D(4,5,9,10) 169.6506 estimate D2E/DX2 ! ! D12 D(4,5,9,11) 52.4878 estimate D2E/DX2 ! ! D13 D(4,5,9,12) -69.74 estimate D2E/DX2 ! ! D14 D(7,5,9,10) 49.0412 estimate D2E/DX2 ! ! D15 D(7,5,9,11) -68.1216 estimate D2E/DX2 ! ! D16 D(7,5,9,12) 169.6506 estimate D2E/DX2 ! ! D17 D(8,5,9,10) -68.1216 estimate D2E/DX2 ! ! D18 D(8,5,9,11) 174.7157 estimate D2E/DX2 ! ! D19 D(8,5,9,12) 52.4878 estimate D2E/DX2 ! ! D20 D(5,9,12,13) 114.6529 estimate D2E/DX2 ! ! D21 D(5,9,12,14) -64.4825 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -125.1959 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 55.6687 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -7.1445 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 173.7201 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.2725 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.4544 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1728 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.554 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360656 0.573770 0.000000 2 1 0 0.195825 -0.225262 0.451658 3 1 0 -0.509945 0.509134 -1.062492 4 6 0 -0.838026 1.574164 0.708851 5 6 0 -1.640671 2.723677 0.154293 6 1 0 -0.673729 1.600210 1.773329 7 1 0 -1.166835 3.661103 0.432150 8 1 0 -1.662972 2.676486 -0.929219 9 6 0 -3.094911 2.722311 0.702242 10 1 0 -3.570518 3.658831 0.424356 11 1 0 -3.072520 2.675195 1.785755 12 6 0 -3.895382 1.571266 0.147719 13 6 0 -4.370859 0.569993 0.856600 14 1 0 -4.059727 1.596969 -0.916760 15 1 0 -4.925829 -0.230103 0.404966 16 1 0 -4.221448 0.505672 1.919094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073368 0.000000 3 H 1.074874 1.824856 0.000000 4 C 1.315728 2.091155 2.092745 0.000000 5 C 2.506860 3.486744 2.768268 1.507698 0.000000 6 H 2.072749 2.415634 3.042886 1.077397 2.195093 7 H 3.219985 4.118380 3.549700 2.130726 1.086505 8 H 2.642137 3.712424 2.458587 2.139842 1.084768 9 C 3.547608 4.424921 3.833339 2.532156 1.554048 10 H 4.472236 5.410385 4.636638 3.448664 2.161425 11 H 3.867701 4.568867 4.401264 2.713845 2.171223 12 C 3.675746 4.478601 3.748856 3.108425 2.532156 13 C 4.100671 4.653065 4.311992 3.675745 3.547607 14 H 3.945949 4.827299 3.715585 3.608669 2.875493 15 H 4.653065 5.121869 4.711681 4.478600 4.424920 16 H 4.311992 4.711681 4.760790 3.748854 3.833338 6 7 8 9 10 6 H 0.000000 7 H 2.507827 0.000000 8 H 3.072578 1.751841 0.000000 9 C 2.875493 2.161425 2.171224 0.000000 10 H 3.801189 2.403697 2.536907 1.086505 0.000000 11 H 2.628678 2.536907 3.059070 1.084768 1.751842 12 C 3.608669 3.448665 2.713846 1.507698 2.130726 13 C 3.945948 4.472235 3.867701 2.506859 3.219985 14 H 4.324531 3.801188 2.628678 2.195093 2.507826 15 H 4.827299 5.410384 4.568867 3.486744 4.118380 16 H 3.715585 4.636638 4.401263 2.768267 3.549699 11 12 13 14 15 11 H 0.000000 12 C 2.139842 0.000000 13 C 2.642137 1.315727 0.000000 14 H 3.072578 1.077398 2.072749 0.000000 15 H 3.712424 2.091155 1.073368 2.415633 0.000000 16 H 2.458586 2.092744 1.074874 3.042885 1.824856 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 -2.039020 -1.055060 0.215118 2 1 0 -2.544182 -1.854625 -0.292451 3 1 0 -2.002204 -1.119539 1.287425 4 6 0 -1.490709 -0.054227 -0.439730 5 6 0 -0.751895 1.096053 0.196010 6 1 0 -1.542205 -0.028352 -1.515585 7 1 0 -1.194771 2.033026 -0.130232 8 1 0 -0.843589 1.048899 1.275867 9 6 0 0.751895 1.096053 -0.196010 10 1 0 1.194772 2.033026 0.130232 11 1 0 0.843589 1.048899 -1.275866 12 6 0 1.490709 -0.054227 0.439730 13 6 0 2.039019 -1.055061 -0.215118 14 1 0 1.542204 -0.028353 1.515585 15 1 0 2.544181 -1.854625 0.292452 16 1 0 2.002203 -1.119539 -1.287425 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3903789 2.3500656 1.8542722 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6782959297 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691406807 A.U. after 11 cycles Convg = 0.4406D-08 -V/T = 2.0018 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16910 -11.16894 -11.16834 -11.16811 -11.15411 Alpha occ. eigenvalues -- -11.15410 -1.09856 -1.04711 -0.97610 -0.86563 Alpha occ. eigenvalues -- -0.75624 -0.75491 -0.64950 -0.63572 -0.60112 Alpha occ. eigenvalues -- -0.59168 -0.55769 -0.51680 -0.50381 -0.47122 Alpha occ. eigenvalues -- -0.46707 -0.36034 -0.35642 Alpha virt. eigenvalues -- 0.18949 0.19590 0.28513 0.29205 0.30540 Alpha virt. eigenvalues -- 0.32956 0.33147 0.35365 0.36792 0.37585 Alpha virt. eigenvalues -- 0.38419 0.38549 0.43496 0.50569 0.52721 Alpha virt. eigenvalues -- 0.59581 0.61849 0.85295 0.88983 0.93320 Alpha virt. eigenvalues -- 0.94003 0.95322 1.01995 1.03056 1.05658 Alpha virt. eigenvalues -- 1.08750 1.09178 1.11582 1.12261 1.14778 Alpha virt. eigenvalues -- 1.19739 1.22597 1.28364 1.30646 1.34642 Alpha virt. eigenvalues -- 1.34911 1.36940 1.39986 1.40297 1.44265 Alpha virt. eigenvalues -- 1.46203 1.49103 1.62650 1.63116 1.67189 Alpha virt. eigenvalues -- 1.71085 1.78529 1.97639 2.16875 2.29670 Alpha virt. eigenvalues -- 2.48215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.184887 0.396211 0.399742 0.547391 -0.079140 -0.040719 2 H 0.396211 0.468135 -0.021798 -0.051204 0.002609 -0.002175 3 H 0.399742 -0.021798 0.470829 -0.054546 -0.002034 0.002332 4 C 0.547391 -0.051204 -0.054546 5.269883 0.270416 0.398550 5 C -0.079140 0.002609 -0.002034 0.270416 5.459916 -0.041332 6 H -0.040719 -0.002175 0.002332 0.398550 -0.041332 0.463080 7 H 0.001212 -0.000061 0.000059 -0.048082 0.387551 -0.000675 8 H 0.001772 0.000051 0.002323 -0.049405 0.391187 0.002255 9 C 0.000692 -0.000070 -0.000014 -0.092438 0.245116 -0.000082 10 H -0.000046 0.000001 0.000000 0.003899 -0.044397 -0.000036 11 H 0.000156 0.000000 0.000008 -0.001726 -0.041348 0.001868 12 C 0.000900 0.000009 0.000107 0.000306 -0.092438 0.000127 13 C 0.000113 0.000015 0.000009 0.000900 0.000692 0.000005 14 H 0.000005 0.000000 0.000034 0.000127 -0.000082 0.000009 15 H 0.000015 0.000000 0.000000 0.000009 -0.000070 0.000000 16 H 0.000009 0.000000 0.000001 0.000107 -0.000014 0.000034 7 8 9 10 11 12 1 C 0.001212 0.001772 0.000692 -0.000046 0.000156 0.000900 2 H -0.000061 0.000051 -0.000070 0.000001 0.000000 0.000009 3 H 0.000059 0.002323 -0.000014 0.000000 0.000008 0.000107 4 C -0.048082 -0.049405 -0.092438 0.003899 -0.001726 0.000306 5 C 0.387551 0.391187 0.245116 -0.044397 -0.041348 -0.092438 6 H -0.000675 0.002255 -0.000082 -0.000036 0.001868 0.000127 7 H 0.504922 -0.023383 -0.044397 -0.001642 -0.000742 0.003899 8 H -0.023383 0.499491 -0.041348 -0.000742 0.002878 -0.001726 9 C -0.044397 -0.041348 5.459916 0.387551 0.391187 0.270416 10 H -0.001642 -0.000742 0.387551 0.504922 -0.023382 -0.048082 11 H -0.000742 0.002878 0.391187 -0.023382 0.499491 -0.049405 12 C 0.003899 -0.001726 0.270416 -0.048082 -0.049405 5.269883 13 C -0.000046 0.000156 -0.079141 0.001212 0.001773 0.547391 14 H -0.000036 0.001868 -0.041332 -0.000675 0.002255 0.398550 15 H 0.000001 0.000000 0.002609 -0.000061 0.000051 -0.051204 16 H 0.000000 0.000008 -0.002034 0.000059 0.002323 -0.054546 13 14 15 16 1 C 0.000113 0.000005 0.000015 0.000009 2 H 0.000015 0.000000 0.000000 0.000000 3 H 0.000009 0.000034 0.000000 0.000001 4 C 0.000900 0.000127 0.000009 0.000107 5 C 0.000692 -0.000082 -0.000070 -0.000014 6 H 0.000005 0.000009 0.000000 0.000034 7 H -0.000046 -0.000036 0.000001 0.000000 8 H 0.000156 0.001868 0.000000 0.000008 9 C -0.079141 -0.041332 0.002609 -0.002034 10 H 0.001212 -0.000675 -0.000061 0.000059 11 H 0.001773 0.002255 0.000051 0.002323 12 C 0.547391 0.398550 -0.051204 -0.054546 13 C 5.184887 -0.040719 0.396211 0.399743 14 H -0.040719 0.463080 -0.002175 0.002332 15 H 0.396211 -0.002175 0.468135 -0.021798 16 H 0.399743 0.002332 -0.021798 0.470829 Mulliken atomic charges: 1 1 C -0.413201 2 H 0.208279 3 H 0.202949 4 C -0.194188 5 C -0.456631 6 H 0.216759 7 H 0.221420 8 H 0.214614 9 C -0.456631 10 H 0.221420 11 H 0.214614 12 C -0.194188 13 C -0.413201 14 H 0.216759 15 H 0.208279 16 H 0.202949 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001974 4 C 0.022570 5 C -0.020597 9 C -0.020597 12 C 0.022570 13 C -0.001974 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 714.0375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3469 Z= 0.0000 Tot= 0.3469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1454 YY= -38.0005 ZZ= -36.2875 XY= 0.0000 XZ= 0.3886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3343 YY= 0.8106 ZZ= 2.5236 XY= 0.0000 XZ= 0.3886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5303 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.1110 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9658 YYZ= 0.0000 XYZ= 0.4195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -669.0820 YYYY= -265.4276 ZZZZ= -93.3743 XXXY= 0.0000 XXXZ= 3.5178 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.5120 ZZZY= 0.0000 XXYY= -131.3275 XXZZ= -113.4535 YYZZ= -62.3313 XXYZ= 0.0000 YYXZ= 2.5457 ZZXY= 0.0000 N-N= 2.196782959297D+02 E-N=-9.776304623172D+02 KE= 2.312762923912D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151451 0.000432977 -0.000092737 2 1 0.000020367 0.000008352 -0.000032981 3 1 0.000083112 0.000107264 0.000320859 4 6 0.000123960 -0.000418881 -0.000086781 5 6 0.000023716 -0.000011701 0.000052962 6 1 -0.000060892 -0.000093088 -0.000312513 7 1 -0.000013864 -0.000029603 0.000008113 8 1 0.000013003 0.000004982 0.000040059 9 6 -0.000023652 -0.000011820 -0.000053354 10 1 0.000013899 -0.000029497 -0.000008030 11 1 -0.000013118 0.000004996 -0.000039784 12 6 -0.000122568 -0.000418463 0.000086283 13 6 -0.000152776 0.000432070 0.000093101 14 1 0.000060983 -0.000092946 0.000312579 15 1 -0.000020275 0.000008345 0.000033114 16 1 -0.000083345 0.000107014 -0.000320890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432977 RMS 0.000165360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001180561 RMS 0.000297179 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00664 0.00664 0.01730 0.01730 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04177 Eigenvalues --- 0.04177 0.05434 0.05434 0.09151 0.09151 Eigenvalues --- 0.12708 0.12708 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27310 0.31583 0.31583 Eigenvalues --- 0.35220 0.35220 0.35424 0.35424 0.36311 Eigenvalues --- 0.36311 0.36621 0.36621 0.36808 0.36808 Eigenvalues --- 0.63008 0.63008 RFO step: Lambda=-1.18760008D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04039613 RMS(Int)= 0.00051528 Iteration 2 RMS(Cart)= 0.00076244 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02837 -0.00001 0.00000 -0.00003 -0.00003 2.02835 R2 2.03122 -0.00034 0.00000 -0.00091 -0.00091 2.03030 R3 2.48637 -0.00043 0.00000 -0.00068 -0.00068 2.48568 R4 2.84914 0.00007 0.00000 0.00021 0.00021 2.84935 R5 2.03599 -0.00032 0.00000 -0.00088 -0.00088 2.03510 R6 2.05320 -0.00003 0.00000 -0.00008 -0.00008 2.05311 R7 2.04992 -0.00004 0.00000 -0.00011 -0.00011 2.04980 R8 2.93672 0.00036 0.00000 0.00130 0.00130 2.93802 R9 2.05320 -0.00003 0.00000 -0.00008 -0.00008 2.05311 R10 2.04991 -0.00004 0.00000 -0.00011 -0.00011 2.04980 R11 2.84914 0.00007 0.00000 0.00021 0.00021 2.84935 R12 2.48636 -0.00043 0.00000 -0.00068 -0.00068 2.48568 R13 2.03599 -0.00032 0.00000 -0.00088 -0.00088 2.03510 R14 2.02837 -0.00001 0.00000 -0.00003 -0.00003 2.02835 R15 2.03122 -0.00034 0.00000 -0.00091 -0.00091 2.03030 A1 2.02994 0.00002 0.00000 0.00012 0.00012 2.03006 A2 2.12634 0.00008 0.00000 0.00048 0.00048 2.12682 A3 2.12689 -0.00009 0.00000 -0.00059 -0.00059 2.12631 A4 2.18302 -0.00008 0.00000 -0.00035 -0.00037 2.18265 A5 2.08903 -0.00002 0.00000 -0.00016 -0.00018 2.08885 A6 2.01104 0.00011 0.00000 0.00064 0.00063 2.01167 A7 1.90878 -0.00027 0.00000 -0.00166 -0.00165 1.90713 A8 1.92321 -0.00044 0.00000 -0.00096 -0.00097 1.92224 A9 1.94745 0.00118 0.00000 0.00589 0.00589 1.95334 A10 1.87752 0.00016 0.00000 -0.00104 -0.00104 1.87648 A11 1.89514 -0.00053 0.00000 -0.00371 -0.00371 1.89143 A12 1.91018 -0.00013 0.00000 0.00117 0.00117 1.91135 A13 1.89514 -0.00053 0.00000 -0.00371 -0.00371 1.89143 A14 1.91018 -0.00013 0.00000 0.00117 0.00117 1.91135 A15 1.94745 0.00118 0.00000 0.00589 0.00589 1.95334 A16 1.87752 0.00016 0.00000 -0.00104 -0.00104 1.87648 A17 1.90878 -0.00027 0.00000 -0.00166 -0.00165 1.90713 A18 1.92321 -0.00044 0.00000 -0.00096 -0.00097 1.92224 A19 2.18302 -0.00008 0.00000 -0.00035 -0.00037 2.18265 A20 2.01104 0.00011 0.00000 0.00064 0.00063 2.01167 A21 2.08903 -0.00002 0.00000 -0.00016 -0.00018 2.08885 A22 2.12634 0.00008 0.00000 0.00048 0.00048 2.12682 A23 2.12689 -0.00009 0.00000 -0.00059 -0.00059 2.12631 A24 2.02994 0.00002 0.00000 0.00012 0.00012 2.03006 D1 -3.12889 -0.00011 0.00000 -0.00591 -0.00591 -3.13480 D2 -0.00301 0.00007 0.00000 0.00450 0.00450 0.00148 D3 0.00793 -0.00002 0.00000 -0.00314 -0.00314 0.00479 D4 3.13381 0.00016 0.00000 0.00727 0.00726 3.14107 D5 -2.18508 0.00033 0.00000 0.03467 0.03467 -2.15041 D6 -0.12469 0.00010 0.00000 0.03183 0.03183 -0.09286 D7 2.00107 0.00043 0.00000 0.03666 0.03666 2.03773 D8 0.97160 0.00016 0.00000 0.02469 0.02469 0.99629 D9 3.03199 -0.00008 0.00000 0.02185 0.02185 3.05383 D10 -1.12543 0.00025 0.00000 0.02667 0.02667 -1.09876 D11 2.96096 -0.00005 0.00000 0.02165 0.02164 2.98261 D12 0.91609 0.00013 0.00000 0.02435 0.02435 0.94043 D13 -1.21719 0.00000 0.00000 0.02082 0.02082 -1.19638 D14 0.85593 -0.00010 0.00000 0.02247 0.02247 0.87840 D15 -1.18895 0.00009 0.00000 0.02517 0.02518 -1.16377 D16 2.96096 -0.00005 0.00000 0.02165 0.02164 2.98261 D17 -1.18895 0.00009 0.00000 0.02517 0.02518 -1.16377 D18 3.04936 0.00027 0.00000 0.02788 0.02788 3.07725 D19 0.91609 0.00013 0.00000 0.02435 0.02435 0.94043 D20 2.00107 0.00043 0.00000 0.03666 0.03666 2.03773 D21 -1.12543 0.00025 0.00000 0.02667 0.02667 -1.09876 D22 -2.18508 0.00033 0.00000 0.03467 0.03467 -2.15041 D23 0.97160 0.00016 0.00000 0.02469 0.02468 0.99629 D24 -0.12470 0.00010 0.00000 0.03183 0.03184 -0.09286 D25 3.03199 -0.00008 0.00000 0.02185 0.02185 3.05383 D26 -3.12889 -0.00011 0.00000 -0.00591 -0.00591 -3.13480 D27 0.00793 -0.00002 0.00000 -0.00314 -0.00314 0.00479 D28 -0.00302 0.00007 0.00000 0.00450 0.00450 0.00148 D29 3.13381 0.00016 0.00000 0.00727 0.00727 3.14107 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.128620 0.001800 NO RMS Displacement 0.040272 0.001200 NO Predicted change in Energy=-6.035440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323284 0.588840 -0.022051 2 1 0 0.235501 -0.213665 0.420479 3 1 0 -0.441968 0.554676 -1.089319 4 6 0 -0.836451 1.559518 0.702266 5 6 0 -1.638674 2.714677 0.158635 6 1 0 -0.696696 1.559253 1.770090 7 1 0 -1.166318 3.648357 0.451068 8 1 0 -1.653276 2.681758 -0.925475 9 6 0 -3.096890 2.713307 0.697900 10 1 0 -3.571010 3.646084 0.405439 11 1 0 -3.082226 2.680448 1.782011 12 6 0 -3.896928 1.556617 0.154304 13 6 0 -4.408259 0.584993 0.878651 14 1 0 -4.036682 1.556056 -0.913520 15 1 0 -4.965526 -0.218581 0.436145 16 1 0 -4.289511 0.551086 1.945919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073354 0.000000 3 H 1.074390 1.824501 0.000000 4 C 1.315367 2.091091 2.091674 0.000000 5 C 2.506407 3.486586 2.766784 1.507809 0.000000 6 H 2.071933 2.415301 3.041427 1.076931 2.195248 7 H 3.208612 4.108680 3.531053 2.129592 1.086460 8 H 2.639196 3.709790 2.453281 2.139198 1.084708 9 C 3.567152 4.443980 3.860369 2.537879 1.554736 10 H 4.480760 5.421016 4.645643 3.452488 2.159248 11 H 3.904001 4.608359 4.442342 2.732369 2.172640 12 C 3.706565 4.503522 3.806209 3.109146 2.537879 13 C 4.183097 4.734161 4.427786 3.706565 3.567153 14 H 3.939485 4.812797 3.735724 3.585004 2.870951 15 H 4.734161 5.201053 4.836067 4.503523 4.443980 16 H 4.427785 4.836067 4.900639 3.806209 3.860369 6 7 8 9 10 6 H 0.000000 7 H 2.514900 0.000000 8 H 3.072643 1.751089 0.000000 9 C 2.870951 2.159248 2.172640 0.000000 10 H 3.805104 2.405125 2.525661 1.086460 0.000000 11 H 2.635901 2.525661 3.061435 1.084708 1.751089 12 C 3.585004 3.452488 2.732369 1.507809 2.129592 13 C 3.939485 4.480760 3.904001 2.506408 3.208612 14 H 4.284539 3.805103 2.635901 2.195248 2.514900 15 H 4.812797 5.421016 4.608359 3.486586 4.108680 16 H 3.735724 4.645644 4.442343 2.766785 3.531053 11 12 13 14 15 11 H 0.000000 12 C 2.139198 0.000000 13 C 2.639196 1.315367 0.000000 14 H 3.072643 1.076931 2.071934 0.000000 15 H 3.709791 2.091092 1.073354 2.415302 0.000000 16 H 2.453281 2.091674 1.074390 3.041428 1.824501 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 -2.080812 -1.038153 0.211646 2 1 0 -2.584046 -1.841193 -0.292310 3 1 0 -2.086048 -1.072189 1.285484 4 6 0 -1.488400 -0.067002 -0.448735 5 6 0 -0.755352 1.088923 0.183695 6 1 0 -1.503998 -0.067415 -1.525552 7 1 0 -1.191681 2.022152 -0.161408 8 1 0 -0.865920 1.056034 1.262252 9 6 0 0.755352 1.088923 -0.183695 10 1 0 1.191681 2.022152 0.161408 11 1 0 0.865919 1.056034 -1.262252 12 6 0 1.488400 -0.067002 0.448735 13 6 0 2.080813 -1.038153 -0.211646 14 1 0 1.503998 -0.067414 1.525552 15 1 0 2.584046 -1.841193 0.292310 16 1 0 2.086048 -1.072189 -1.285484 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4783211 2.2959728 1.8309051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2892766070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691501922 A.U. after 10 cycles Convg = 0.4091D-08 -V/T = 2.0018 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 0.000340698 0.000111119 -0.000136409 2 1 0.000023794 0.000039094 -0.000014456 3 1 -0.000101629 -0.000095490 -0.000063129 4 6 -0.000082565 0.000131577 0.000082505 5 6 -0.000485688 -0.000008312 0.000249768 6 1 -0.000324749 -0.000207611 0.000055662 7 1 0.000093059 0.000110640 -0.000019345 8 1 -0.000177130 -0.000081680 -0.000035443 9 6 0.000485722 -0.000007490 -0.000249751 10 1 -0.000093274 0.000110462 0.000019339 11 1 0.000177282 -0.000081333 0.000035447 12 6 0.000082200 0.000131721 -0.000082417 13 6 -0.000340792 0.000110570 0.000136308 14 1 0.000325145 -0.000207051 -0.000055655 15 1 -0.000023881 0.000039058 0.000014439 16 1 0.000101809 -0.000095277 0.000063136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485722 RMS 0.000172511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000711201 RMS 0.000133071 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.51D-05 DEPred=-6.04D-05 R= 1.58D+00 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 5.0454D-01 3.8153D-01 Trust test= 1.58D+00 RLast= 1.27D-01 DXMaxT set to 3.82D-01 ITU= 1 0 Eigenvalues --- 0.00114 0.00338 0.00664 0.01729 0.01887 Eigenvalues --- 0.03201 0.03204 0.03204 0.03340 0.04140 Eigenvalues --- 0.04383 0.05429 0.05578 0.09203 0.09262 Eigenvalues --- 0.12746 0.12758 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.21893 0.21962 Eigenvalues --- 0.22000 0.23543 0.30477 0.31583 0.31917 Eigenvalues --- 0.35220 0.35297 0.35424 0.35455 0.36311 Eigenvalues --- 0.36413 0.36621 0.36806 0.36808 0.38235 Eigenvalues --- 0.63008 0.64589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.17891992D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.47937 -1.47937 Iteration 1 RMS(Cart)= 0.12565524 RMS(Int)= 0.00605481 Iteration 2 RMS(Cart)= 0.00830592 RMS(Int)= 0.00002522 Iteration 3 RMS(Cart)= 0.00002666 RMS(Int)= 0.00001547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001547 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02835 -0.00002 -0.00004 -0.00015 -0.00019 2.02815 R2 2.03030 0.00008 -0.00135 0.00058 -0.00078 2.02952 R3 2.48568 0.00018 -0.00101 0.00075 -0.00026 2.48542 R4 2.84935 -0.00009 0.00031 -0.00070 -0.00039 2.84895 R5 2.03510 0.00001 -0.00130 0.00014 -0.00116 2.03394 R6 2.05311 0.00013 -0.00012 0.00092 0.00080 2.05391 R7 2.04980 0.00004 -0.00017 0.00029 0.00012 2.04992 R8 2.93802 -0.00071 0.00192 -0.00653 -0.00461 2.93341 R9 2.05311 0.00013 -0.00012 0.00092 0.00080 2.05391 R10 2.04980 0.00004 -0.00017 0.00029 0.00012 2.04992 R11 2.84935 -0.00009 0.00031 -0.00070 -0.00039 2.84895 R12 2.48568 0.00018 -0.00101 0.00075 -0.00026 2.48543 R13 2.03510 0.00001 -0.00130 0.00014 -0.00116 2.03394 R14 2.02835 -0.00002 -0.00004 -0.00015 -0.00019 2.02815 R15 2.03030 0.00008 -0.00135 0.00058 -0.00078 2.02952 A1 2.03006 -0.00002 0.00018 -0.00032 -0.00015 2.02991 A2 2.12682 -0.00002 0.00070 -0.00033 0.00037 2.12719 A3 2.12631 0.00004 -0.00087 0.00064 -0.00023 2.12608 A4 2.18265 -0.00013 -0.00054 -0.00144 -0.00202 2.18063 A5 2.08885 0.00006 -0.00026 0.00072 0.00042 2.08927 A6 2.01167 0.00007 0.00093 0.00070 0.00159 2.01326 A7 1.90713 0.00005 -0.00244 0.00226 -0.00015 1.90697 A8 1.92224 -0.00006 -0.00144 -0.00148 -0.00295 1.91929 A9 1.95334 0.00009 0.00871 0.00056 0.00927 1.96261 A10 1.87648 0.00005 -0.00154 0.00109 -0.00046 1.87602 A11 1.89143 -0.00010 -0.00549 -0.00109 -0.00657 1.88486 A12 1.91135 -0.00003 0.00173 -0.00129 0.00042 1.91177 A13 1.89143 -0.00010 -0.00548 -0.00109 -0.00657 1.88486 A14 1.91135 -0.00003 0.00173 -0.00129 0.00042 1.91177 A15 1.95334 0.00009 0.00871 0.00056 0.00927 1.96261 A16 1.87648 0.00005 -0.00154 0.00109 -0.00046 1.87602 A17 1.90713 0.00005 -0.00244 0.00226 -0.00015 1.90697 A18 1.92224 -0.00006 -0.00144 -0.00148 -0.00295 1.91929 A19 2.18265 -0.00013 -0.00054 -0.00144 -0.00202 2.18063 A20 2.01167 0.00007 0.00093 0.00070 0.00159 2.01326 A21 2.08885 0.00006 -0.00026 0.00072 0.00042 2.08927 A22 2.12682 -0.00002 0.00070 -0.00033 0.00037 2.12719 A23 2.12631 0.00004 -0.00087 0.00064 -0.00023 2.12608 A24 2.03006 -0.00002 0.00018 -0.00032 -0.00015 2.02991 D1 -3.13480 -0.00003 -0.00874 -0.00101 -0.00974 3.13864 D2 0.00148 -0.00005 0.00665 -0.00453 0.00211 0.00360 D3 0.00479 -0.00010 -0.00464 -0.00698 -0.01162 -0.00683 D4 3.14107 -0.00012 0.01075 -0.01051 0.00024 3.14131 D5 -2.15041 0.00014 0.05129 0.05937 0.11067 -2.03974 D6 -0.09286 0.00019 0.04710 0.06119 0.10829 0.01543 D7 2.03773 0.00016 0.05423 0.05887 0.11310 2.15083 D8 0.99629 0.00016 0.03652 0.06276 0.09928 1.09556 D9 3.05383 0.00020 0.03232 0.06457 0.09689 -3.13246 D10 -1.09876 0.00018 0.03946 0.06226 0.10171 -0.99706 D11 2.98261 0.00007 0.03202 0.06029 0.09230 3.07490 D12 0.94043 0.00008 0.03602 0.06031 0.09632 1.03676 D13 -1.19638 0.00013 0.03079 0.06273 0.09349 -1.10289 D14 0.87840 0.00001 0.03325 0.05784 0.09111 0.96951 D15 -1.16377 0.00002 0.03725 0.05787 0.09514 -1.06863 D16 2.98261 0.00007 0.03202 0.06028 0.09230 3.07490 D17 -1.16377 0.00002 0.03725 0.05787 0.09513 -1.06863 D18 3.07725 0.00004 0.04125 0.05790 0.09916 -3.10678 D19 0.94043 0.00008 0.03602 0.06031 0.09632 1.03676 D20 2.03773 0.00016 0.05423 0.05887 0.11310 2.15083 D21 -1.09876 0.00018 0.03945 0.06226 0.10171 -0.99706 D22 -2.15041 0.00014 0.05129 0.05937 0.11067 -2.03974 D23 0.99629 0.00016 0.03652 0.06276 0.09928 1.09556 D24 -0.09286 0.00019 0.04710 0.06118 0.10829 0.01543 D25 3.05383 0.00020 0.03232 0.06457 0.09689 -3.13246 D26 -3.13480 -0.00003 -0.00874 -0.00101 -0.00974 3.13864 D27 0.00479 -0.00010 -0.00464 -0.00698 -0.01162 -0.00683 D28 0.00148 -0.00005 0.00666 -0.00454 0.00212 0.00360 D29 3.14107 -0.00012 0.01075 -0.01051 0.00024 3.14131 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.359901 0.001800 NO RMS Displacement 0.124647 0.001200 NO Predicted change in Energy=-1.373717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232674 0.637337 -0.091304 2 1 0 0.315110 -0.189409 0.318936 3 1 0 -0.251813 0.710921 -1.162588 4 6 0 -0.850186 1.510043 0.674784 5 6 0 -1.634507 2.696108 0.173831 6 1 0 -0.808914 1.403592 1.745027 7 1 0 -1.160244 3.611184 0.518831 8 1 0 -1.626904 2.713893 -0.910768 9 6 0 -3.101022 2.694729 0.682705 10 1 0 -3.577014 3.608897 0.337677 11 1 0 -3.108659 2.712533 1.767304 12 6 0 -3.883099 1.507169 0.181787 13 6 0 -4.498962 0.633320 0.947902 14 1 0 -3.924170 1.400607 -0.888453 15 1 0 -5.045181 -0.194472 0.537688 16 1 0 -4.479962 0.706973 2.019183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073253 0.000000 3 H 1.073978 1.823981 0.000000 4 C 1.315229 2.091095 2.091072 0.000000 5 C 2.504789 3.485436 2.763842 1.507602 0.000000 6 H 2.071548 2.415537 3.040457 1.076316 2.195645 7 H 3.174337 4.081805 3.473318 2.129613 1.086883 8 H 2.632012 3.703073 2.442577 2.136942 1.084771 9 C 3.613775 4.485592 3.931741 2.543581 1.552296 10 H 4.494308 5.438392 4.658972 3.457516 2.152525 11 H 4.004017 4.716061 4.555467 2.782136 2.170841 12 C 3.762551 4.530137 3.953174 3.072721 2.543581 13 C 4.391034 4.924202 4.743254 3.762552 3.613777 14 H 3.852943 4.685875 3.746601 3.450371 2.837133 15 H 4.924202 5.364755 5.165951 4.530138 4.485593 16 H 4.743255 5.165952 5.291590 3.953177 3.931743 6 7 8 9 10 6 H 0.000000 7 H 2.549598 0.000000 8 H 3.072336 1.751187 0.000000 9 C 2.837133 2.152525 2.170840 0.000000 10 H 3.808724 2.423551 2.482454 1.086883 0.000000 11 H 2.646252 2.482454 3.060665 1.084772 1.751187 12 C 3.450371 3.457516 2.782135 1.507602 2.129613 13 C 3.852944 4.494309 4.004017 2.504790 3.174337 14 H 4.079221 3.808724 2.646251 2.195646 2.549599 15 H 4.685876 5.438392 4.716061 3.485437 4.081806 16 H 3.746603 4.658973 4.555467 2.763843 3.473318 11 12 13 14 15 11 H 0.000000 12 C 2.136943 0.000000 13 C 2.632012 1.315230 0.000000 14 H 3.072336 1.076316 2.071549 0.000000 15 H 3.703074 2.091096 1.073253 2.415538 0.000000 16 H 2.442578 2.091073 1.073978 3.040458 1.823980 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 -2.186764 -0.985475 0.195842 2 1 0 -2.666509 -1.812745 -0.291336 3 1 0 -2.327588 -0.911857 1.258000 4 6 0 -1.462775 -0.112198 -0.469781 5 6 0 -0.762992 1.074615 0.142299 6 1 0 -1.343961 -0.218704 -1.534203 7 1 0 -1.181386 1.989238 -0.269681 8 1 0 -0.932191 1.092410 1.213646 9 6 0 0.762991 1.074616 -0.142299 10 1 0 1.181385 1.989238 0.269681 11 1 0 0.932192 1.092411 -1.213646 12 6 0 1.462774 -0.112197 0.469781 13 6 0 2.186765 -0.985475 -0.195842 14 1 0 1.343961 -0.218704 1.534203 15 1 0 2.666510 -1.812745 0.291335 16 1 0 2.327589 -0.911856 -1.258000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7423405 2.1833193 1.7815941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6708441959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691633530 A.U. after 12 cycles Convg = 0.4300D-08 -V/T = 2.0018 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 0.000098515 -0.000431719 -0.000033943 2 1 0.000085927 0.000065107 0.000046963 3 1 -0.000020629 -0.000075124 -0.000486829 4 6 -0.000222681 0.000452084 0.000503157 5 6 -0.000640127 0.000247384 -0.000104791 6 1 -0.000290079 -0.000234807 0.000382884 7 1 0.000339529 0.000046614 -0.000289630 8 1 -0.000101774 -0.000070227 -0.000123295 9 6 0.000639538 0.000248731 0.000105293 10 1 -0.000339577 0.000045896 0.000289532 11 1 0.000102060 -0.000070114 0.000122910 12 6 0.000221005 0.000451737 -0.000502480 13 6 -0.000096977 -0.000431184 0.000033473 14 1 0.000290628 -0.000234283 -0.000382953 15 1 -0.000086179 0.000064875 -0.000047153 16 1 0.000020820 -0.000074969 0.000486862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640127 RMS 0.000285751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001338403 RMS 0.000345159 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.32D-04 DEPred=-1.37D-04 R= 9.58D-01 SS= 1.41D+00 RLast= 4.63D-01 DXNew= 6.4166D-01 1.3880D+00 Trust test= 9.58D-01 RLast= 4.63D-01 DXMaxT set to 6.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00134 0.00305 0.00664 0.01729 0.01907 Eigenvalues --- 0.03204 0.03204 0.03204 0.03337 0.04086 Eigenvalues --- 0.04350 0.05425 0.05593 0.09279 0.09369 Eigenvalues --- 0.12802 0.12937 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16066 0.21955 0.21974 Eigenvalues --- 0.22000 0.24968 0.31211 0.31583 0.32049 Eigenvalues --- 0.35220 0.35296 0.35424 0.35459 0.36311 Eigenvalues --- 0.36425 0.36621 0.36808 0.36808 0.39666 Eigenvalues --- 0.63008 0.65397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.45553924D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96158 -0.38477 0.42319 Iteration 1 RMS(Cart)= 0.01795314 RMS(Int)= 0.00012673 Iteration 2 RMS(Cart)= 0.00025771 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02815 0.00001 0.00002 0.00003 0.00005 2.02821 R2 2.02952 0.00048 0.00042 0.00048 0.00089 2.03042 R3 2.48542 0.00065 0.00030 0.00035 0.00065 2.48608 R4 2.84895 0.00013 -0.00007 0.00065 0.00058 2.84953 R5 2.03394 0.00039 0.00042 0.00035 0.00076 2.03471 R6 2.05391 0.00010 0.00000 0.00006 0.00006 2.05398 R7 2.04992 0.00012 0.00004 0.00020 0.00024 2.05016 R8 2.93341 -0.00068 -0.00037 -0.00042 -0.00080 2.93262 R9 2.05391 0.00010 0.00000 0.00006 0.00006 2.05398 R10 2.04992 0.00012 0.00004 0.00020 0.00024 2.05016 R11 2.84895 0.00013 -0.00007 0.00065 0.00058 2.84953 R12 2.48543 0.00064 0.00030 0.00035 0.00065 2.48608 R13 2.03394 0.00039 0.00042 0.00035 0.00076 2.03471 R14 2.02815 0.00001 0.00002 0.00003 0.00005 2.02821 R15 2.02952 0.00048 0.00042 0.00048 0.00089 2.03042 A1 2.02991 -0.00003 -0.00004 -0.00002 -0.00007 2.02984 A2 2.12719 -0.00011 -0.00022 -0.00027 -0.00049 2.12670 A3 2.12608 0.00014 0.00026 0.00030 0.00056 2.12664 A4 2.18063 -0.00002 0.00023 -0.00015 0.00010 2.18073 A5 2.08927 0.00002 0.00006 -0.00017 -0.00010 2.08918 A6 2.01326 0.00000 -0.00033 0.00032 0.00001 2.01328 A7 1.90697 0.00021 0.00070 -0.00084 -0.00014 1.90683 A8 1.91929 0.00048 0.00052 0.00044 0.00098 1.92027 A9 1.96261 -0.00134 -0.00285 -0.00179 -0.00464 1.95797 A10 1.87602 -0.00025 0.00046 -0.00091 -0.00045 1.87558 A11 1.88486 0.00071 0.00182 0.00221 0.00403 1.88889 A12 1.91177 0.00024 -0.00051 0.00094 0.00044 1.91221 A13 1.88486 0.00071 0.00182 0.00221 0.00403 1.88889 A14 1.91177 0.00024 -0.00051 0.00094 0.00044 1.91221 A15 1.96261 -0.00134 -0.00285 -0.00179 -0.00464 1.95797 A16 1.87602 -0.00025 0.00046 -0.00091 -0.00045 1.87558 A17 1.90697 0.00021 0.00070 -0.00084 -0.00014 1.90683 A18 1.91929 0.00048 0.00052 0.00044 0.00098 1.92027 A19 2.18063 -0.00002 0.00023 -0.00015 0.00010 2.18073 A20 2.01326 0.00000 -0.00033 0.00032 0.00001 2.01328 A21 2.08927 0.00002 0.00006 -0.00017 -0.00010 2.08918 A22 2.12719 -0.00011 -0.00022 -0.00027 -0.00049 2.12670 A23 2.12608 0.00014 0.00026 0.00030 0.00056 2.12664 A24 2.02991 -0.00003 -0.00004 -0.00002 -0.00007 2.02984 D1 3.13864 -0.00002 0.00287 -0.00292 -0.00005 3.13860 D2 0.00360 -0.00017 -0.00198 -0.00285 -0.00483 -0.00123 D3 -0.00683 0.00001 0.00177 0.00096 0.00273 -0.00410 D4 3.14131 -0.00014 -0.00308 0.00103 -0.00205 3.13926 D5 -2.03974 0.00000 -0.01892 0.02019 0.00127 -2.03847 D6 0.01543 0.00010 -0.01763 0.01885 0.00121 0.01664 D7 2.15083 -0.00018 -0.01986 0.01913 -0.00073 2.15010 D8 1.09556 0.00014 -0.01426 0.02012 0.00586 1.10143 D9 -3.13246 0.00024 -0.01297 0.01878 0.00581 -3.12665 D10 -0.99706 -0.00003 -0.01519 0.01906 0.00387 -0.99319 D11 3.07490 0.00006 -0.01271 -0.01541 -0.02811 3.04679 D12 1.03676 -0.00017 -0.01401 -0.01608 -0.03008 1.00668 D13 -1.10289 -0.00004 -0.01240 -0.01609 -0.02848 -1.13137 D14 0.96951 0.00015 -0.01301 -0.01473 -0.02774 0.94177 D15 -1.06863 -0.00007 -0.01431 -0.01540 -0.02972 -1.09835 D16 3.07490 0.00006 -0.01271 -0.01541 -0.02811 3.04679 D17 -1.06863 -0.00007 -0.01431 -0.01540 -0.02972 -1.09835 D18 -3.10678 -0.00030 -0.01561 -0.01607 -0.03169 -3.13847 D19 1.03676 -0.00017 -0.01401 -0.01608 -0.03008 1.00668 D20 2.15083 -0.00018 -0.01986 0.01913 -0.00073 2.15010 D21 -0.99706 -0.00003 -0.01519 0.01906 0.00387 -0.99319 D22 -2.03974 0.00000 -0.01893 0.02019 0.00127 -2.03847 D23 1.09556 0.00014 -0.01426 0.02012 0.00586 1.10143 D24 0.01543 0.00010 -0.01763 0.01885 0.00121 0.01664 D25 -3.13246 0.00024 -0.01297 0.01878 0.00581 -3.12665 D26 3.13864 -0.00002 0.00287 -0.00292 -0.00005 3.13860 D27 -0.00683 0.00001 0.00177 0.00096 0.00273 -0.00410 D28 0.00360 -0.00017 -0.00199 -0.00285 -0.00483 -0.00123 D29 3.14131 -0.00014 -0.00308 0.00103 -0.00205 3.13926 Item Value Threshold Converged? Maximum Force 0.001338 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.051830 0.001800 NO RMS Displacement 0.017941 0.001200 NO Predicted change in Energy=-1.936168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236157 0.633963 -0.081290 2 1 0 0.316031 -0.185886 0.336879 3 1 0 -0.262867 0.692166 -1.153831 4 6 0 -0.847479 1.518007 0.677319 5 6 0 -1.637600 2.696032 0.165706 6 1 0 -0.799852 1.425236 1.748977 7 1 0 -1.160098 3.616522 0.491404 8 1 0 -1.641707 2.697609 -0.919184 9 6 0 -3.097928 2.694660 0.690829 10 1 0 -3.577170 3.614236 0.365104 11 1 0 -3.093825 2.696277 1.775719 12 6 0 -3.885821 1.515128 0.179252 13 6 0 -4.495472 0.629953 0.937888 14 1 0 -3.933273 1.422234 -0.892403 15 1 0 -5.046109 -0.190952 0.519745 16 1 0 -4.468871 0.688239 2.010428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073280 0.000000 3 H 1.074451 1.824367 0.000000 4 C 1.315574 2.091150 2.092103 0.000000 5 C 2.505430 3.485891 2.765239 1.507907 0.000000 6 H 2.072135 2.415560 3.041716 1.076720 2.196245 7 H 3.174477 4.081807 3.473280 2.129803 1.086917 8 H 2.633680 3.704724 2.445007 2.138008 1.084899 9 C 3.610038 4.480842 3.930690 2.539531 1.551874 10 H 4.499296 5.440473 4.672286 3.455846 2.155177 11 H 3.983452 4.690868 4.540159 2.764213 2.170883 12 C 3.763560 4.535842 3.947173 3.078897 2.539531 13 C 4.379555 4.917049 4.721663 3.763561 3.610038 14 H 3.866256 4.706779 3.751429 3.463427 2.830595 15 H 4.917049 5.365260 5.143944 4.535842 4.480843 16 H 4.721663 5.143944 5.263366 3.947173 3.930690 6 7 8 9 10 6 H 0.000000 7 H 2.552059 0.000000 8 H 3.073554 1.751030 0.000000 9 C 2.830595 2.155177 2.170882 0.000000 10 H 3.797410 2.420371 2.497122 1.086917 0.000000 11 H 2.622703 2.497122 3.061233 1.084899 1.751030 12 C 3.463426 3.455845 2.764213 1.507907 2.129803 13 C 3.866257 4.499296 3.983452 2.505430 3.174477 14 H 4.098197 3.797410 2.622703 2.196245 2.552059 15 H 4.706779 5.440473 4.690868 3.485891 4.081807 16 H 3.751429 4.672286 4.540159 2.765239 3.473280 11 12 13 14 15 11 H 0.000000 12 C 2.138008 0.000000 13 C 2.633680 1.315575 0.000000 14 H 3.073554 1.076720 2.072135 0.000000 15 H 3.704724 2.091150 1.073280 2.415560 0.000000 16 H 2.445007 2.092103 1.074451 3.041716 1.824367 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 -2.181129 -0.989828 0.194426 2 1 0 -2.665861 -1.810206 -0.299483 3 1 0 -2.310751 -0.931583 1.259438 4 6 0 -1.466798 -0.105218 -0.467339 5 6 0 -0.760588 1.073561 0.153572 6 1 0 -1.357966 -0.198051 -1.534514 7 1 0 -1.186501 1.993594 -0.238252 8 1 0 -0.914316 1.075158 1.227523 9 6 0 0.760588 1.073561 -0.153572 10 1 0 1.186501 1.993594 0.238252 11 1 0 0.914316 1.075158 -1.227523 12 6 0 1.466798 -0.105218 0.467339 13 6 0 2.181129 -0.989828 -0.194426 14 1 0 1.357966 -0.198051 1.534514 15 1 0 2.665861 -1.810205 0.299483 16 1 0 2.310751 -0.931583 -1.259438 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7305697 2.1876589 1.7842014 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6981337602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691660261 A.U. after 10 cycles Convg = 0.6987D-08 -V/T = 2.0018 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 0.000188209 -0.000009099 0.000024180 2 1 -0.000015776 -0.000013480 0.000008823 3 1 -0.000070407 -0.000066265 -0.000099901 4 6 -0.000140592 -0.000089917 -0.000040195 5 6 -0.000337664 0.000252700 0.000235085 6 1 -0.000126780 -0.000038793 0.000085355 7 1 0.000137374 0.000026053 -0.000092057 8 1 -0.000063829 -0.000061595 -0.000000327 9 6 0.000337179 0.000253385 -0.000234953 10 1 -0.000137414 0.000025750 0.000092023 11 1 0.000063989 -0.000061493 0.000000239 12 6 0.000140526 -0.000089829 0.000040336 13 6 -0.000188026 -0.000009294 -0.000024279 14 1 0.000126891 -0.000038550 -0.000085373 15 1 0.000015779 -0.000013468 -0.000008865 16 1 0.000070541 -0.000066104 0.000099908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337664 RMS 0.000125703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000508495 RMS 0.000135982 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.67D-05 DEPred=-1.94D-05 R= 1.38D+00 SS= 1.41D+00 RLast= 8.98D-02 DXNew= 1.0791D+00 2.6948D-01 Trust test= 1.38D+00 RLast= 8.98D-02 DXMaxT set to 6.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00131 0.00320 0.00664 0.01728 0.01890 Eigenvalues --- 0.03204 0.03204 0.03238 0.03359 0.04111 Eigenvalues --- 0.04323 0.05424 0.05515 0.09150 0.09245 Eigenvalues --- 0.12585 0.12775 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16044 0.16049 0.20327 0.21966 Eigenvalues --- 0.22000 0.22548 0.28671 0.31583 0.31864 Eigenvalues --- 0.35220 0.35293 0.35424 0.35452 0.36311 Eigenvalues --- 0.36393 0.36621 0.36802 0.36808 0.37253 Eigenvalues --- 0.63008 0.63911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.22641494D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18974 0.03529 -0.71872 0.49370 Iteration 1 RMS(Cart)= 0.00883213 RMS(Int)= 0.00004127 Iteration 2 RMS(Cart)= 0.00005488 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02821 0.00001 -0.00002 0.00005 0.00003 2.02824 R2 2.03042 0.00010 0.00045 -0.00016 0.00028 2.03070 R3 2.48608 0.00015 0.00040 -0.00017 0.00023 2.48631 R4 2.84953 0.00008 -0.00008 0.00065 0.00057 2.85010 R5 2.03471 0.00008 0.00032 -0.00010 0.00022 2.03493 R6 2.05398 0.00005 0.00023 -0.00009 0.00014 2.05412 R7 2.05016 0.00000 0.00013 -0.00010 0.00003 2.05019 R8 2.93262 -0.00045 -0.00183 0.00031 -0.00152 2.93110 R9 2.05398 0.00005 0.00023 -0.00009 0.00014 2.05412 R10 2.05016 0.00000 0.00013 -0.00010 0.00003 2.05019 R11 2.84953 0.00008 -0.00008 0.00065 0.00057 2.85010 R12 2.48608 0.00015 0.00040 -0.00017 0.00023 2.48631 R13 2.03471 0.00008 0.00032 -0.00010 0.00022 2.03493 R14 2.02821 0.00001 -0.00002 0.00005 0.00003 2.02824 R15 2.03042 0.00010 0.00045 -0.00016 0.00028 2.03070 A1 2.02984 -0.00001 -0.00011 0.00006 -0.00004 2.02980 A2 2.12670 -0.00002 -0.00024 0.00007 -0.00017 2.12653 A3 2.12664 0.00003 0.00034 -0.00014 0.00021 2.12685 A4 2.18073 0.00010 -0.00025 0.00077 0.00053 2.18127 A5 2.08918 0.00000 0.00016 -0.00024 -0.00006 2.08912 A6 2.01328 -0.00010 0.00005 -0.00054 -0.00047 2.01280 A7 1.90683 0.00013 0.00075 0.00012 0.00087 1.90770 A8 1.92027 0.00013 0.00000 -0.00079 -0.00078 1.91949 A9 1.95797 -0.00051 -0.00170 -0.00090 -0.00260 1.95538 A10 1.87558 -0.00008 0.00033 -0.00046 -0.00013 1.87544 A11 1.88889 0.00028 0.00112 0.00200 0.00311 1.89200 A12 1.91221 0.00007 -0.00040 0.00009 -0.00031 1.91190 A13 1.88889 0.00028 0.00112 0.00200 0.00311 1.89200 A14 1.91221 0.00007 -0.00040 0.00008 -0.00031 1.91190 A15 1.95797 -0.00051 -0.00170 -0.00090 -0.00260 1.95538 A16 1.87558 -0.00008 0.00033 -0.00046 -0.00013 1.87544 A17 1.90683 0.00013 0.00075 0.00012 0.00087 1.90770 A18 1.92027 0.00013 0.00000 -0.00079 -0.00078 1.91949 A19 2.18073 0.00010 -0.00025 0.00077 0.00053 2.18127 A20 2.01328 -0.00010 0.00005 -0.00054 -0.00047 2.01280 A21 2.08918 0.00000 0.00016 -0.00024 -0.00006 2.08912 A22 2.12670 -0.00002 -0.00024 0.00007 -0.00017 2.12653 A23 2.12664 0.00003 0.00034 -0.00014 0.00021 2.12685 A24 2.02984 -0.00001 -0.00011 0.00006 -0.00004 2.02980 D1 3.13860 0.00004 0.00071 -0.00052 0.00019 3.13879 D2 -0.00123 0.00000 -0.00266 0.00202 -0.00064 -0.00187 D3 -0.00410 -0.00006 -0.00055 -0.00102 -0.00157 -0.00566 D4 3.13926 -0.00010 -0.00392 0.00152 -0.00240 3.13686 D5 -2.03847 0.00002 0.00803 0.00418 0.01221 -2.02626 D6 0.01664 0.00008 0.00888 0.00323 0.01211 0.02875 D7 2.15010 -0.00009 0.00721 0.00216 0.00938 2.15948 D8 1.10143 0.00006 0.01126 0.00174 0.01301 1.11444 D9 -3.12665 0.00012 0.01212 0.00079 0.01291 -3.11374 D10 -0.99319 -0.00005 0.01045 -0.00028 0.01018 -0.98301 D11 3.04679 0.00010 0.00475 0.00247 0.00723 3.05402 D12 1.00668 0.00000 0.00395 0.00184 0.00579 1.01247 D13 -1.13137 0.00013 0.00536 0.00340 0.00877 -1.12260 D14 0.94177 0.00006 0.00414 0.00154 0.00568 0.94745 D15 -1.09835 -0.00004 0.00334 0.00091 0.00425 -1.09410 D16 3.04679 0.00010 0.00475 0.00247 0.00722 3.05402 D17 -1.09835 -0.00004 0.00334 0.00091 0.00425 -1.09410 D18 -3.13847 -0.00014 0.00253 0.00029 0.00282 -3.13565 D19 1.00668 0.00000 0.00395 0.00184 0.00579 1.01247 D20 2.15010 -0.00009 0.00721 0.00216 0.00938 2.15948 D21 -0.99319 -0.00005 0.01045 -0.00028 0.01018 -0.98301 D22 -2.03847 0.00002 0.00803 0.00418 0.01221 -2.02626 D23 1.10143 0.00006 0.01127 0.00174 0.01301 1.11444 D24 0.01664 0.00008 0.00888 0.00323 0.01211 0.02875 D25 -3.12665 0.00012 0.01212 0.00079 0.01291 -3.11374 D26 3.13860 0.00004 0.00071 -0.00052 0.00019 3.13879 D27 -0.00410 -0.00006 -0.00055 -0.00102 -0.00157 -0.00566 D28 -0.00123 0.00000 -0.00266 0.00202 -0.00064 -0.00187 D29 3.13926 -0.00010 -0.00392 0.00152 -0.00240 3.13686 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.029376 0.001800 NO RMS Displacement 0.008822 0.001200 NO Predicted change in Energy=-6.818764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234677 0.636424 -0.085250 2 1 0 0.313217 -0.186970 0.331646 3 1 0 -0.252673 0.702067 -1.157693 4 6 0 -0.852616 1.514833 0.674753 5 6 0 -1.637962 2.697616 0.165890 6 1 0 -0.815374 1.413143 1.746131 7 1 0 -1.156703 3.615893 0.492556 8 1 0 -1.642336 2.700632 -0.919010 9 6 0 -3.097569 2.696245 0.690645 10 1 0 -3.580563 3.613601 0.363951 11 1 0 -3.093202 2.699302 1.775546 12 6 0 -3.880678 1.511964 0.181819 13 6 0 -4.496956 0.632411 0.941848 14 1 0 -3.917728 1.410171 -0.889556 15 1 0 -5.043293 -0.192029 0.524977 16 1 0 -4.479085 0.698121 2.014289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073297 0.000000 3 H 1.074600 1.824486 0.000000 4 C 1.315697 2.091177 2.092458 0.000000 5 C 2.506152 3.486461 2.766427 1.508206 0.000000 6 H 2.072308 2.415542 3.042113 1.076837 2.196288 7 H 3.171945 4.080236 3.468570 2.130755 1.086993 8 H 2.633935 3.704939 2.445894 2.137722 1.084914 9 C 3.611237 4.480543 3.935294 2.536888 1.551071 10 H 4.501146 5.441222 4.676247 3.455881 2.156839 11 H 3.986125 4.692451 4.545486 2.763138 2.169957 12 C 3.759152 4.527425 3.951284 3.067923 2.536888 13 C 4.384287 4.917468 4.735701 3.759152 3.611237 14 H 3.848435 4.684345 3.742451 3.442808 2.822908 15 H 4.917468 5.359999 5.155659 4.527425 4.480543 16 H 4.735701 5.155659 5.284320 3.951284 3.935294 6 7 8 9 10 6 H 0.000000 7 H 2.557354 0.000000 8 H 3.073185 1.751018 0.000000 9 C 2.822908 2.156839 2.169957 0.000000 10 H 3.794562 2.427270 2.497244 1.086993 0.000000 11 H 2.616021 2.497244 3.060334 1.084914 1.751018 12 C 3.442808 3.455881 2.763138 1.508206 2.130755 13 C 3.848436 4.501146 3.986125 2.506152 3.171945 14 H 4.070804 3.794562 2.616021 2.196288 2.557354 15 H 4.684345 5.441222 4.692451 3.486461 4.080236 16 H 3.742451 4.676247 4.545486 2.766427 3.468570 11 12 13 14 15 11 H 0.000000 12 C 2.137722 0.000000 13 C 2.633935 1.315697 0.000000 14 H 3.073185 1.076837 2.072308 0.000000 15 H 3.704939 2.091177 1.073297 2.415542 0.000000 16 H 2.445894 2.092458 1.074600 3.042113 1.824486 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 -2.183720 -0.987559 0.191982 2 1 0 -2.662998 -1.811476 -0.301394 3 1 0 -2.324950 -0.921883 1.255235 4 6 0 -1.460773 -0.108577 -0.468166 5 6 0 -0.760633 1.074955 0.151302 6 1 0 -1.338701 -0.210319 -1.533213 7 1 0 -1.189011 1.992772 -0.243234 8 1 0 -0.917123 1.077991 1.224866 9 6 0 0.760633 1.074955 -0.151302 10 1 0 1.189011 1.992772 0.243234 11 1 0 0.917123 1.077991 -1.224866 12 6 0 1.460773 -0.108577 0.468166 13 6 0 2.183721 -0.987559 -0.191982 14 1 0 1.338701 -0.210319 1.533213 15 1 0 2.662998 -1.811476 0.301394 16 1 0 2.324951 -0.921882 -1.255235 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7362159 2.1894273 1.7852047 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7493992528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666766 A.U. after 9 cycles Convg = 0.9318D-08 -V/T = 2.0018 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 -0.000013557 0.000045792 0.000010970 2 1 -0.000014986 0.000004324 0.000000742 3 1 -0.000000074 -0.000003685 0.000008517 4 6 0.000088261 -0.000060937 -0.000001161 5 6 -0.000100949 0.000041368 -0.000010808 6 1 -0.000023087 0.000003455 -0.000002771 7 1 -0.000023350 -0.000035952 0.000022854 8 1 -0.000011162 0.000005540 -0.000023828 9 6 0.000100887 0.000041566 0.000010795 10 1 0.000023414 -0.000035915 -0.000022852 11 1 0.000011146 0.000005567 0.000023848 12 6 -0.000088155 -0.000061091 0.000001142 13 6 0.000013475 0.000045796 -0.000010971 14 1 0.000023080 0.000003495 0.000002777 15 1 0.000014981 0.000004361 -0.000000735 16 1 0.000000076 -0.000003682 -0.000008520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100949 RMS 0.000035292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000094600 RMS 0.000020756 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.50D-06 DEPred=-6.82D-06 R= 9.54D-01 SS= 1.41D+00 RLast= 4.50D-02 DXNew= 1.0791D+00 1.3513D-01 Trust test= 9.54D-01 RLast= 4.50D-02 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00135 0.00330 0.00664 0.01729 0.01853 Eigenvalues --- 0.03204 0.03204 0.03249 0.03360 0.04126 Eigenvalues --- 0.04601 0.05421 0.05468 0.09189 0.09227 Eigenvalues --- 0.12487 0.12759 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16047 0.20081 0.21962 Eigenvalues --- 0.22000 0.22463 0.28026 0.31583 0.31890 Eigenvalues --- 0.35220 0.35373 0.35424 0.35463 0.36311 Eigenvalues --- 0.36381 0.36621 0.36808 0.36811 0.37137 Eigenvalues --- 0.63008 0.64193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.21089770D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92095 0.11307 0.02870 -0.12793 0.06520 Iteration 1 RMS(Cart)= 0.00419836 RMS(Int)= 0.00000727 Iteration 2 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02824 -0.00001 -0.00001 -0.00002 -0.00003 2.02821 R2 2.03070 -0.00001 0.00002 -0.00003 -0.00001 2.03069 R3 2.48631 -0.00006 0.00003 -0.00010 -0.00007 2.48624 R4 2.85010 0.00003 -0.00006 0.00019 0.00013 2.85022 R5 2.03493 0.00000 -0.00001 -0.00001 -0.00002 2.03491 R6 2.05412 -0.00003 0.00005 -0.00011 -0.00007 2.05405 R7 2.05019 0.00002 0.00002 0.00005 0.00007 2.05026 R8 2.93110 -0.00009 -0.00028 -0.00018 -0.00046 2.93064 R9 2.05412 -0.00003 0.00005 -0.00011 -0.00007 2.05405 R10 2.05019 0.00002 0.00002 0.00005 0.00007 2.05026 R11 2.85010 0.00003 -0.00006 0.00019 0.00013 2.85022 R12 2.48631 -0.00006 0.00003 -0.00010 -0.00007 2.48624 R13 2.03493 0.00000 -0.00001 -0.00001 -0.00002 2.03491 R14 2.02824 -0.00001 -0.00001 -0.00002 -0.00003 2.02821 R15 2.03070 -0.00001 0.00002 -0.00003 -0.00001 2.03069 A1 2.02980 0.00000 -0.00002 0.00002 0.00001 2.02981 A2 2.12653 -0.00001 -0.00001 -0.00005 -0.00006 2.12648 A3 2.12685 0.00001 0.00003 0.00002 0.00005 2.12690 A4 2.18127 0.00000 -0.00014 0.00009 -0.00005 2.18121 A5 2.08912 0.00002 0.00004 0.00006 0.00010 2.08922 A6 2.01280 -0.00001 0.00010 -0.00015 -0.00005 2.01275 A7 1.90770 -0.00001 0.00002 -0.00022 -0.00020 1.90751 A8 1.91949 0.00000 -0.00003 0.00014 0.00011 1.91960 A9 1.95538 0.00002 0.00024 -0.00009 0.00015 1.95553 A10 1.87544 0.00001 0.00003 0.00006 0.00010 1.87554 A11 1.89200 -0.00003 -0.00028 -0.00002 -0.00030 1.89170 A12 1.91190 0.00000 -0.00001 0.00014 0.00013 1.91202 A13 1.89200 -0.00003 -0.00028 -0.00002 -0.00030 1.89170 A14 1.91190 0.00000 -0.00001 0.00014 0.00013 1.91202 A15 1.95538 0.00002 0.00024 -0.00009 0.00015 1.95553 A16 1.87544 0.00001 0.00003 0.00006 0.00010 1.87554 A17 1.90770 -0.00001 0.00002 -0.00022 -0.00020 1.90751 A18 1.91949 0.00000 -0.00003 0.00014 0.00011 1.91960 A19 2.18127 0.00000 -0.00014 0.00009 -0.00005 2.18121 A20 2.01280 -0.00001 0.00010 -0.00015 -0.00005 2.01275 A21 2.08912 0.00002 0.00004 0.00006 0.00010 2.08922 A22 2.12653 -0.00001 -0.00001 -0.00005 -0.00006 2.12648 A23 2.12685 0.00001 0.00003 0.00002 0.00005 2.12690 A24 2.02980 0.00000 -0.00002 0.00002 0.00001 2.02981 D1 3.13879 0.00001 -0.00024 0.00040 0.00016 3.13895 D2 -0.00187 0.00000 -0.00027 0.00022 -0.00006 -0.00193 D3 -0.00566 0.00000 -0.00031 0.00025 -0.00005 -0.00572 D4 3.13686 -0.00001 -0.00034 0.00007 -0.00027 3.13659 D5 -2.02626 -0.00001 0.00376 -0.00008 0.00368 -2.02258 D6 0.02875 0.00000 0.00380 -0.00005 0.00375 0.03250 D7 2.15948 0.00001 0.00394 0.00016 0.00409 2.16357 D8 1.11444 0.00000 0.00379 0.00010 0.00389 1.11833 D9 -3.11374 0.00001 0.00383 0.00013 0.00396 -3.10978 D10 -0.98301 0.00002 0.00397 0.00034 0.00430 -0.97870 D11 3.05402 0.00000 0.00285 0.00026 0.00311 3.05713 D12 1.01247 0.00000 0.00297 0.00012 0.00309 1.01556 D13 -1.12260 -0.00002 0.00284 -0.00009 0.00276 -1.11984 D14 0.94745 0.00001 0.00286 0.00060 0.00346 0.95091 D15 -1.09410 0.00001 0.00298 0.00046 0.00344 -1.09066 D16 3.05402 0.00000 0.00285 0.00026 0.00311 3.05713 D17 -1.09410 0.00001 0.00298 0.00046 0.00344 -1.09066 D18 -3.13565 0.00001 0.00310 0.00032 0.00343 -3.13223 D19 1.01247 0.00000 0.00297 0.00012 0.00309 1.01556 D20 2.15948 0.00001 0.00394 0.00016 0.00409 2.16357 D21 -0.98301 0.00002 0.00397 0.00034 0.00430 -0.97870 D22 -2.02626 -0.00001 0.00376 -0.00008 0.00368 -2.02258 D23 1.11444 0.00000 0.00379 0.00010 0.00389 1.11833 D24 0.02875 0.00000 0.00380 -0.00005 0.00375 0.03250 D25 -3.11374 0.00001 0.00383 0.00013 0.00396 -3.10978 D26 3.13879 0.00001 -0.00024 0.00040 0.00016 3.13895 D27 -0.00566 0.00000 -0.00031 0.00025 -0.00005 -0.00572 D28 -0.00187 0.00000 -0.00027 0.00022 -0.00006 -0.00193 D29 3.13686 -0.00001 -0.00034 0.00007 -0.00027 3.13659 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.012276 0.001800 NO RMS Displacement 0.004197 0.001200 NO Predicted change in Energy=-3.114695D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231731 0.638138 -0.087386 2 1 0 0.315465 -0.186203 0.328513 3 1 0 -0.246187 0.707457 -1.159643 4 6 0 -0.853129 1.513209 0.673583 5 6 0 -1.638004 2.696996 0.166132 6 1 0 -0.819625 1.407766 1.744713 7 1 0 -1.156587 3.614519 0.494561 8 1 0 -1.641938 2.701763 -0.918802 9 6 0 -3.097527 2.695625 0.690403 10 1 0 -3.580677 3.612226 0.361946 11 1 0 -3.093601 2.700432 1.775337 12 6 0 -3.880163 1.510341 0.182988 13 6 0 -4.499905 0.634119 0.943985 14 1 0 -3.913467 1.404802 -0.888138 15 1 0 -5.045543 -0.191267 0.528110 16 1 0 -4.485581 0.703499 2.016239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073282 0.000000 3 H 1.074592 1.824470 0.000000 4 C 1.315660 2.091097 2.092447 0.000000 5 C 2.506147 3.486438 2.766424 1.508273 0.000000 6 H 2.072326 2.415531 3.042129 1.076828 2.196309 7 H 3.170626 4.079216 3.466443 2.130643 1.086957 8 H 2.634101 3.705074 2.446095 2.137890 1.084952 9 C 3.612616 4.481564 3.937718 2.536871 1.550829 10 H 4.501393 5.441425 4.676724 3.455794 2.156379 11 H 3.989122 4.695498 4.549047 2.764611 2.169866 12 C 3.760969 4.527994 3.956395 3.066533 2.536871 13 C 4.391019 4.923365 4.746024 3.760970 3.612616 14 H 3.845017 4.679253 3.742853 3.437498 2.821167 15 H 4.923365 5.364725 5.166240 4.527994 4.481564 16 H 4.746024 5.166240 5.297047 3.956395 3.937718 6 7 8 9 10 6 H 0.000000 7 H 2.558551 0.000000 8 H 3.073262 1.751081 0.000000 9 C 2.821167 2.156379 2.169866 0.000000 10 H 3.794087 2.427717 2.495590 1.086957 0.000000 11 H 2.615892 2.495590 3.060346 1.084952 1.751081 12 C 3.437498 3.455794 2.764611 1.508273 2.130643 13 C 3.845017 4.501393 3.989122 2.506147 3.170626 14 H 4.062483 3.794087 2.615892 2.196309 2.558551 15 H 4.679253 5.441426 4.695498 3.486438 4.079216 16 H 3.742853 4.676724 4.549047 2.766424 3.466443 11 12 13 14 15 11 H 0.000000 12 C 2.137890 0.000000 13 C 2.634101 1.315660 0.000000 14 H 3.073262 1.076828 2.072326 0.000000 15 H 3.705074 2.091097 1.073282 2.415531 0.000000 16 H 2.446095 2.092447 1.074592 3.042129 1.824470 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 -2.187165 -0.985732 0.191231 2 1 0 -2.665354 -1.810596 -0.301587 3 1 0 -2.333052 -0.916382 1.253613 4 6 0 -1.459919 -0.110085 -0.468554 5 6 0 -0.760724 1.074451 0.150225 6 1 0 -1.333002 -0.215576 -1.532660 7 1 0 -1.188555 1.991514 -0.246553 8 1 0 -0.918845 1.079238 1.223582 9 6 0 0.760723 1.074451 -0.150225 10 1 0 1.188555 1.991514 0.246553 11 1 0 0.918845 1.079238 -1.223582 12 6 0 1.459919 -0.110085 0.468554 13 6 0 2.187166 -0.985732 -0.191231 14 1 0 1.333002 -0.215576 1.532660 15 1 0 2.665354 -1.810596 0.301587 16 1 0 2.333052 -0.916382 -1.253613 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7461593 2.1860254 1.7836396 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7348602031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667016 A.U. after 9 cycles Convg = 0.3258D-08 -V/T = 2.0018 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 -0.000005581 -0.000002606 -0.000002485 2 1 0.000004982 0.000000775 0.000000179 3 1 0.000000986 -0.000000259 0.000001512 4 6 0.000007066 -0.000025613 -0.000002326 5 6 -0.000011148 0.000020656 0.000007335 6 1 -0.000002108 0.000008644 -0.000001348 7 1 0.000002706 0.000002873 -0.000000929 8 1 0.000000784 -0.000004474 0.000006647 9 6 0.000011110 0.000020682 -0.000007337 10 1 -0.000002710 0.000002869 0.000000930 11 1 -0.000000778 -0.000004476 -0.000006647 12 6 -0.000007017 -0.000025630 0.000002327 13 6 0.000005583 -0.000002594 0.000002484 14 1 0.000002092 0.000008649 0.000001349 15 1 -0.000004983 0.000000765 -0.000000179 16 1 -0.000000985 -0.000000262 -0.000001512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025630 RMS 0.000008040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016239 RMS 0.000004452 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.50D-07 DEPred=-3.11D-07 R= 8.04D-01 Trust test= 8.04D-01 RLast= 1.68D-02 DXMaxT set to 6.42D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00152 0.00331 0.00664 0.01729 0.01893 Eigenvalues --- 0.03204 0.03204 0.03269 0.03399 0.04126 Eigenvalues --- 0.04831 0.05421 0.05431 0.09228 0.09229 Eigenvalues --- 0.12485 0.12760 0.15820 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16060 0.20060 0.21963 Eigenvalues --- 0.22000 0.22493 0.27539 0.31583 0.31884 Eigenvalues --- 0.35220 0.35382 0.35424 0.35695 0.36311 Eigenvalues --- 0.36385 0.36621 0.36808 0.36831 0.37167 Eigenvalues --- 0.63008 0.64281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.42857518D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90098 0.11028 -0.01836 0.00531 0.00179 Iteration 1 RMS(Cart)= 0.00045175 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03069 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48624 0.00000 0.00001 -0.00001 0.00000 2.48624 R4 2.85022 0.00002 -0.00001 0.00006 0.00005 2.85027 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.05405 0.00000 0.00001 0.00000 0.00000 2.05406 R7 2.05026 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R8 2.93064 -0.00001 0.00004 -0.00005 -0.00001 2.93063 R9 2.05405 0.00000 0.00001 0.00000 0.00000 2.05406 R10 2.05026 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R11 2.85022 0.00002 -0.00001 0.00006 0.00005 2.85027 R12 2.48624 0.00000 0.00001 -0.00001 0.00000 2.48624 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03069 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A2 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A3 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A4 2.18121 0.00001 0.00001 0.00001 0.00003 2.18124 A5 2.08922 0.00001 -0.00001 0.00005 0.00004 2.08925 A6 2.01275 -0.00001 0.00000 -0.00006 -0.00006 2.01269 A7 1.90751 0.00000 0.00003 -0.00001 0.00002 1.90753 A8 1.91960 0.00000 -0.00002 -0.00002 -0.00004 1.91956 A9 1.95553 0.00000 -0.00003 0.00001 -0.00002 1.95551 A10 1.87554 0.00000 -0.00001 0.00002 0.00002 1.87556 A11 1.89170 0.00000 0.00005 0.00000 0.00005 1.89175 A12 1.91202 0.00000 -0.00002 -0.00001 -0.00003 1.91200 A13 1.89170 0.00000 0.00005 0.00000 0.00005 1.89175 A14 1.91202 0.00000 -0.00002 -0.00001 -0.00003 1.91200 A15 1.95553 0.00000 -0.00003 0.00001 -0.00002 1.95551 A16 1.87554 0.00000 -0.00001 0.00002 0.00002 1.87556 A17 1.90751 0.00000 0.00003 -0.00001 0.00002 1.90753 A18 1.91960 0.00000 -0.00002 -0.00002 -0.00004 1.91956 A19 2.18121 0.00001 0.00001 0.00001 0.00003 2.18124 A20 2.01275 -0.00001 0.00000 -0.00006 -0.00006 2.01269 A21 2.08922 0.00001 -0.00001 0.00005 0.00004 2.08925 A22 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 3.13895 -0.00001 0.00000 -0.00013 -0.00013 3.13883 D2 -0.00193 0.00000 0.00003 -0.00008 -0.00005 -0.00198 D3 -0.00572 0.00000 -0.00001 0.00001 0.00000 -0.00572 D4 3.13659 0.00000 0.00001 0.00006 0.00007 3.13666 D5 -2.02258 0.00000 -0.00043 0.00001 -0.00042 -2.02300 D6 0.03250 0.00000 -0.00044 0.00003 -0.00041 0.03209 D7 2.16357 0.00000 -0.00050 0.00001 -0.00048 2.16309 D8 1.11833 0.00000 -0.00046 -0.00003 -0.00049 1.11784 D9 -3.10978 0.00000 -0.00046 -0.00002 -0.00048 -3.11026 D10 -0.97870 0.00000 -0.00052 -0.00003 -0.00055 -0.97925 D11 3.05713 0.00000 -0.00019 0.00001 -0.00019 3.05694 D12 1.01556 0.00000 -0.00020 -0.00002 -0.00022 1.01534 D13 -1.11984 0.00001 -0.00014 0.00000 -0.00014 -1.11998 D14 0.95091 0.00000 -0.00024 0.00001 -0.00024 0.95067 D15 -1.09066 0.00000 -0.00025 -0.00002 -0.00027 -1.09093 D16 3.05713 0.00000 -0.00019 0.00001 -0.00019 3.05694 D17 -1.09066 0.00000 -0.00025 -0.00002 -0.00027 -1.09093 D18 -3.13223 0.00000 -0.00026 -0.00004 -0.00030 -3.13253 D19 1.01556 0.00000 -0.00020 -0.00002 -0.00022 1.01534 D20 2.16357 0.00000 -0.00050 0.00001 -0.00048 2.16309 D21 -0.97870 0.00000 -0.00052 -0.00003 -0.00055 -0.97925 D22 -2.02258 0.00000 -0.00043 0.00001 -0.00042 -2.02300 D23 1.11833 0.00000 -0.00046 -0.00003 -0.00049 1.11784 D24 0.03250 0.00000 -0.00044 0.00003 -0.00041 0.03209 D25 -3.10978 0.00000 -0.00046 -0.00002 -0.00048 -3.11026 D26 3.13895 -0.00001 0.00000 -0.00013 -0.00013 3.13883 D27 -0.00572 0.00000 -0.00001 0.00001 0.00000 -0.00572 D28 -0.00193 0.00000 0.00003 -0.00008 -0.00005 -0.00198 D29 3.13659 0.00000 0.00001 0.00006 0.00007 3.13666 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-7.293207D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R6 R(5,7) 1.087 -DE/DX = 0.0 ! ! R7 R(5,8) 1.085 -DE/DX = 0.0 ! ! R8 R(5,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.085 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2996 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.838 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8622 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.9744 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.7033 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3223 -DE/DX = 0.0 ! ! A7 A(4,5,7) 109.292 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.9851 -DE/DX = 0.0 ! ! A9 A(4,5,9) 112.0435 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.4604 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.3866 -DE/DX = 0.0 ! ! A12 A(8,5,9) 109.5509 -DE/DX = 0.0 ! ! A13 A(5,9,10) 108.3866 -DE/DX = 0.0 ! ! A14 A(5,9,11) 109.5509 -DE/DX = 0.0 ! ! A15 A(5,9,12) 112.0435 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4604 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.292 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9851 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.9744 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.3223 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7033 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.838 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8622 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2996 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8487 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.1105 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3276 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.7132 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) -115.8851 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 1.8619 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) 123.9637 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) 64.0757 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) -178.1773 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) -56.0755 -DE/DX = 0.0 ! ! D11 D(4,5,9,10) 175.1604 -DE/DX = 0.0 ! ! D12 D(4,5,9,11) 58.1872 -DE/DX = 0.0 ! ! D13 D(4,5,9,12) -64.1622 -DE/DX = 0.0 ! ! D14 D(7,5,9,10) 54.483 -DE/DX = 0.0 ! ! D15 D(7,5,9,11) -62.4902 -DE/DX = 0.0 ! ! D16 D(7,5,9,12) 175.1604 -DE/DX = 0.0 ! ! D17 D(8,5,9,10) -62.4902 -DE/DX = 0.0 ! ! D18 D(8,5,9,11) -179.4634 -DE/DX = 0.0 ! ! D19 D(8,5,9,12) 58.1872 -DE/DX = 0.0 ! ! D20 D(5,9,12,13) 123.9637 -DE/DX = 0.0 ! ! D21 D(5,9,12,14) -56.0755 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -115.8851 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 64.0757 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 1.8619 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -178.1773 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.8487 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.3276 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1105 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.7132 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231731 0.638138 -0.087386 2 1 0 0.315465 -0.186203 0.328513 3 1 0 -0.246187 0.707457 -1.159643 4 6 0 -0.853129 1.513209 0.673583 5 6 0 -1.638004 2.696996 0.166132 6 1 0 -0.819625 1.407766 1.744713 7 1 0 -1.156587 3.614519 0.494561 8 1 0 -1.641938 2.701763 -0.918802 9 6 0 -3.097527 2.695625 0.690403 10 1 0 -3.580677 3.612226 0.361946 11 1 0 -3.093601 2.700432 1.775337 12 6 0 -3.880163 1.510341 0.182988 13 6 0 -4.499905 0.634119 0.943985 14 1 0 -3.913467 1.404802 -0.888138 15 1 0 -5.045543 -0.191267 0.528110 16 1 0 -4.485581 0.703499 2.016239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073282 0.000000 3 H 1.074592 1.824470 0.000000 4 C 1.315660 2.091097 2.092447 0.000000 5 C 2.506147 3.486438 2.766424 1.508273 0.000000 6 H 2.072326 2.415531 3.042129 1.076828 2.196309 7 H 3.170626 4.079216 3.466443 2.130643 1.086957 8 H 2.634101 3.705074 2.446095 2.137890 1.084952 9 C 3.612616 4.481564 3.937718 2.536871 1.550829 10 H 4.501393 5.441425 4.676724 3.455794 2.156379 11 H 3.989122 4.695498 4.549047 2.764611 2.169866 12 C 3.760969 4.527994 3.956395 3.066533 2.536871 13 C 4.391019 4.923365 4.746024 3.760970 3.612616 14 H 3.845017 4.679253 3.742853 3.437498 2.821167 15 H 4.923365 5.364725 5.166240 4.527994 4.481564 16 H 4.746024 5.166240 5.297047 3.956395 3.937718 6 7 8 9 10 6 H 0.000000 7 H 2.558551 0.000000 8 H 3.073262 1.751081 0.000000 9 C 2.821167 2.156379 2.169866 0.000000 10 H 3.794087 2.427717 2.495590 1.086957 0.000000 11 H 2.615892 2.495590 3.060346 1.084952 1.751081 12 C 3.437498 3.455794 2.764611 1.508273 2.130643 13 C 3.845017 4.501393 3.989122 2.506147 3.170626 14 H 4.062483 3.794087 2.615892 2.196309 2.558551 15 H 4.679253 5.441426 4.695498 3.486438 4.079216 16 H 3.742853 4.676724 4.549047 2.766424 3.466443 11 12 13 14 15 11 H 0.000000 12 C 2.137890 0.000000 13 C 2.634101 1.315660 0.000000 14 H 3.073262 1.076828 2.072326 0.000000 15 H 3.705074 2.091097 1.073282 2.415531 0.000000 16 H 2.446095 2.092447 1.074592 3.042129 1.824470 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 -2.187165 -0.985732 0.191231 2 1 0 -2.665354 -1.810596 -0.301587 3 1 0 -2.333052 -0.916382 1.253613 4 6 0 -1.459919 -0.110085 -0.468554 5 6 0 -0.760724 1.074451 0.150225 6 1 0 -1.333002 -0.215576 -1.532660 7 1 0 -1.188555 1.991514 -0.246553 8 1 0 -0.918845 1.079238 1.223582 9 6 0 0.760723 1.074451 -0.150225 10 1 0 1.188555 1.991514 0.246553 11 1 0 0.918845 1.079238 -1.223582 12 6 0 1.459919 -0.110085 0.468554 13 6 0 2.187166 -0.985732 -0.191231 14 1 0 1.333002 -0.215576 1.532660 15 1 0 2.665354 -1.810596 0.301587 16 1 0 2.333052 -0.916382 -1.253613 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7461593 2.1860254 1.7836396 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75869 -0.75498 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59900 -0.55351 -0.52384 -0.49998 -0.47376 Alpha occ. eigenvalues -- -0.46623 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19002 0.19678 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32441 0.33117 0.35706 0.36486 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38906 0.44020 0.50064 0.52805 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84679 0.90497 0.93240 Alpha virt. eigenvalues -- 0.94759 0.94785 1.01700 1.02381 1.05185 Alpha virt. eigenvalues -- 1.08796 1.09196 1.12181 1.12277 1.14999 Alpha virt. eigenvalues -- 1.19763 1.23009 1.27925 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40326 1.40431 1.44115 Alpha virt. eigenvalues -- 1.46234 1.48701 1.62136 1.62820 1.65840 Alpha virt. eigenvalues -- 1.72976 1.76956 1.97848 2.18681 2.25551 Alpha virt. eigenvalues -- 2.49060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187673 0.396375 0.399979 0.549008 -0.078354 -0.040205 2 H 0.396375 0.467185 -0.021817 -0.051146 0.002631 -0.002165 3 H 0.399979 -0.021817 0.472006 -0.055070 -0.001963 0.002328 4 C 0.549008 -0.051146 -0.055070 5.266760 0.267058 0.398154 5 C -0.078354 0.002631 -0.001963 0.267058 5.458639 -0.041257 6 H -0.040205 -0.002165 0.002328 0.398154 -0.041257 0.461006 7 H 0.000531 -0.000064 0.000080 -0.048823 0.387699 -0.000152 8 H 0.001954 0.000056 0.002358 -0.050527 0.391225 0.002267 9 C 0.000848 -0.000071 0.000001 -0.090293 0.248439 -0.000406 10 H -0.000049 0.000001 0.000000 0.003923 -0.045029 -0.000024 11 H 0.000080 0.000001 0.000004 -0.001256 -0.041195 0.001945 12 C 0.000695 0.000006 0.000027 0.001767 -0.090293 0.000186 13 C -0.000064 0.000004 0.000000 0.000695 0.000848 0.000060 14 H 0.000060 0.000001 0.000028 0.000186 -0.000406 0.000019 15 H 0.000004 0.000000 0.000000 0.000006 -0.000071 0.000001 16 H 0.000000 0.000000 0.000000 0.000027 0.000001 0.000028 7 8 9 10 11 12 1 C 0.000531 0.001954 0.000848 -0.000049 0.000080 0.000695 2 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 3 H 0.000080 0.002358 0.000001 0.000000 0.000004 0.000027 4 C -0.048823 -0.050527 -0.090293 0.003923 -0.001256 0.001767 5 C 0.387699 0.391225 0.248439 -0.045029 -0.041195 -0.090293 6 H -0.000152 0.002267 -0.000406 -0.000024 0.001945 0.000186 7 H 0.503816 -0.023224 -0.045029 -0.001409 -0.001295 0.003923 8 H -0.023224 0.501000 -0.041195 -0.001295 0.002908 -0.001256 9 C -0.045029 -0.041195 5.458639 0.387699 0.391225 0.267058 10 H -0.001409 -0.001295 0.387699 0.503816 -0.023224 -0.048823 11 H -0.001295 0.002908 0.391225 -0.023224 0.501000 -0.050527 12 C 0.003923 -0.001256 0.267058 -0.048823 -0.050527 5.266760 13 C -0.000049 0.000080 -0.078354 0.000531 0.001954 0.549008 14 H -0.000024 0.001945 -0.041257 -0.000152 0.002267 0.398154 15 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051146 16 H 0.000000 0.000004 -0.001963 0.000080 0.002358 -0.055070 13 14 15 16 1 C -0.000064 0.000060 0.000004 0.000000 2 H 0.000004 0.000001 0.000000 0.000000 3 H 0.000000 0.000028 0.000000 0.000000 4 C 0.000695 0.000186 0.000006 0.000027 5 C 0.000848 -0.000406 -0.000071 0.000001 6 H 0.000060 0.000019 0.000001 0.000028 7 H -0.000049 -0.000024 0.000001 0.000000 8 H 0.000080 0.001945 0.000001 0.000004 9 C -0.078354 -0.041257 0.002631 -0.001963 10 H 0.000531 -0.000152 -0.000064 0.000080 11 H 0.001954 0.002267 0.000056 0.002358 12 C 0.549008 0.398154 -0.051146 -0.055070 13 C 5.187673 -0.040205 0.396375 0.399979 14 H -0.040205 0.461006 -0.002165 0.002328 15 H 0.396375 -0.002165 0.467185 -0.021817 16 H 0.399979 0.002328 -0.021817 0.472006 Mulliken atomic charges: 1 1 C -0.418536 2 H 0.209005 3 H 0.202040 4 C -0.190468 5 C -0.457973 6 H 0.218216 7 H 0.224018 8 H 0.213698 9 C -0.457973 10 H 0.224018 11 H 0.213698 12 C -0.190468 13 C -0.418536 14 H 0.218216 15 H 0.209005 16 H 0.202040 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007491 4 C 0.027748 5 C -0.020257 9 C -0.020257 12 C 0.027748 13 C -0.007491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.9010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7338 YY= -38.3915 ZZ= -36.3687 XY= 0.0000 XZ= -0.6219 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9025 YY= 0.4398 ZZ= 2.4627 XY= 0.0000 XZ= -0.6219 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2399 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2194 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8670 YYZ= 0.0000 XYZ= -0.3127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3365 YYYY= -250.2375 ZZZZ= -92.9435 XXXY= 0.0000 XXXZ= -8.4851 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2566 ZZZY= 0.0000 XXYY= -136.6884 XXZZ= -121.0549 YYZZ= -59.6588 XXYZ= 0.0000 YYXZ= 3.8761 ZZXY= 0.0000 N-N= 2.187348602031D+02 E-N=-9.757207261655D+02 KE= 2.312793592890D+02 1|1|UNPC-CHWS-276|FOpt|RHF|3-21G|C6H10|LKB110|05-Feb-2013|0||# opt fre q hf/3-21g geom=connectivity||Chair_IRC_minimise||0,1|C,-0.2317314251, 0.6381375516,-0.0873864612|H,0.3154653871,-0.1862030634,0.3285129409|H ,-0.2461868486,0.7074573865,-1.1596433025|C,-0.8531289141,1.5132092939 ,0.6735831425|C,-1.6380035481,2.6969962393,0.1661322576|H,-0.819625076 4,1.4077662157,1.7447125463|H,-1.1565866945,3.6145193492,0.4945612721| H,-1.6419384507,2.7017632448,-0.9188021179|C,-3.097527021,2.695624744, 0.6904032631|H,-3.5806773837,3.6122262222,0.3619463874|H,-3.0936011572 ,2.7004321453,1.7753374923|C,-3.880162557,1.5103408787,0.1829883613|C, -4.4999049547,0.6341192851,0.9439845582|H,-3.9134668857,1.4048020464,- 0.8881378349|H,-5.0455425663,-0.1912668271,0.5281102053|H,-4.485580744 ,0.7034989678,2.0162392894||Version=EM64W-G09RevC.01|State=1-A|HF=-231 .691667|RMSD=3.258e-009|RMSF=8.040e-006|Dipole=-0.0001415,0.1496706,-0 .0000023|Quadrupole=-2.2055408,0.327006,1.8785348,-0.0023913,0.147181, 0.0001629|PG=C01 [X(C6H10)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 13:12:11 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Chair TS\Chair_IRC_minimise.chk ------------------ Chair_IRC_minimise ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2317314251,0.6381375516,-0.0873864612 H,0,0.3154653871,-0.1862030634,0.3285129409 H,0,-0.2461868486,0.7074573865,-1.1596433025 C,0,-0.8531289141,1.5132092939,0.6735831425 C,0,-1.6380035481,2.6969962393,0.1661322576 H,0,-0.8196250764,1.4077662157,1.7447125463 H,0,-1.1565866945,3.6145193492,0.4945612721 H,0,-1.6419384507,2.7017632448,-0.9188021179 C,0,-3.097527021,2.695624744,0.6904032631 H,0,-3.5806773837,3.6122262222,0.3619463874 H,0,-3.0936011572,2.7004321453,1.7753374923 C,0,-3.880162557,1.5103408787,0.1829883613 C,0,-4.4999049547,0.6341192851,0.9439845582 H,0,-3.9134668857,1.4048020464,-0.8881378349 H,0,-5.0455425663,-0.1912668271,0.5281102053 H,0,-4.485580744,0.7034989678,2.0162392894 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0746 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3157 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.5083 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0768 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.087 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.085 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.5508 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.087 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.085 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5083 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.3157 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0768 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0733 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0746 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2996 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.838 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8622 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 124.9744 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 119.7033 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.3223 calculate D2E/DX2 analytically ! ! A7 A(4,5,7) 109.292 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 109.9851 calculate D2E/DX2 analytically ! ! A9 A(4,5,9) 112.0435 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 107.4604 calculate D2E/DX2 analytically ! ! A11 A(7,5,9) 108.3866 calculate D2E/DX2 analytically ! ! A12 A(8,5,9) 109.5509 calculate D2E/DX2 analytically ! ! A13 A(5,9,10) 108.3866 calculate D2E/DX2 analytically ! ! A14 A(5,9,11) 109.5509 calculate D2E/DX2 analytically ! ! A15 A(5,9,12) 112.0435 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.4604 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.292 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9851 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 124.9744 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 115.3223 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.7033 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 121.838 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 121.8622 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 116.2996 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.8487 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.1105 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.3276 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.7132 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,7) -115.8851 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,8) 1.8619 calculate D2E/DX2 analytically ! ! D7 D(1,4,5,9) 123.9637 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,7) 64.0757 calculate D2E/DX2 analytically ! ! D9 D(6,4,5,8) -178.1773 calculate D2E/DX2 analytically ! ! D10 D(6,4,5,9) -56.0755 calculate D2E/DX2 analytically ! ! D11 D(4,5,9,10) 175.1604 calculate D2E/DX2 analytically ! ! D12 D(4,5,9,11) 58.1872 calculate D2E/DX2 analytically ! ! D13 D(4,5,9,12) -64.1622 calculate D2E/DX2 analytically ! ! D14 D(7,5,9,10) 54.483 calculate D2E/DX2 analytically ! ! D15 D(7,5,9,11) -62.4902 calculate D2E/DX2 analytically ! ! D16 D(7,5,9,12) 175.1604 calculate D2E/DX2 analytically ! ! D17 D(8,5,9,10) -62.4902 calculate D2E/DX2 analytically ! ! D18 D(8,5,9,11) -179.4634 calculate D2E/DX2 analytically ! ! D19 D(8,5,9,12) 58.1872 calculate D2E/DX2 analytically ! ! D20 D(5,9,12,13) 123.9637 calculate D2E/DX2 analytically ! ! D21 D(5,9,12,14) -56.0755 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -115.8851 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 64.0757 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 1.8619 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -178.1773 calculate D2E/DX2 analytically ! ! D26 D(9,12,13,15) 179.8487 calculate D2E/DX2 analytically ! ! D27 D(9,12,13,16) -0.3276 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,15) -0.1105 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,16) 179.7132 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231731 0.638138 -0.087386 2 1 0 0.315465 -0.186203 0.328513 3 1 0 -0.246187 0.707457 -1.159643 4 6 0 -0.853129 1.513209 0.673583 5 6 0 -1.638004 2.696996 0.166132 6 1 0 -0.819625 1.407766 1.744713 7 1 0 -1.156587 3.614519 0.494561 8 1 0 -1.641938 2.701763 -0.918802 9 6 0 -3.097527 2.695625 0.690403 10 1 0 -3.580677 3.612226 0.361946 11 1 0 -3.093601 2.700432 1.775337 12 6 0 -3.880163 1.510341 0.182988 13 6 0 -4.499905 0.634119 0.943985 14 1 0 -3.913467 1.404802 -0.888138 15 1 0 -5.045543 -0.191267 0.528110 16 1 0 -4.485581 0.703499 2.016239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073282 0.000000 3 H 1.074592 1.824470 0.000000 4 C 1.315660 2.091097 2.092447 0.000000 5 C 2.506147 3.486438 2.766424 1.508273 0.000000 6 H 2.072326 2.415531 3.042129 1.076828 2.196309 7 H 3.170626 4.079216 3.466443 2.130643 1.086957 8 H 2.634101 3.705074 2.446095 2.137890 1.084952 9 C 3.612616 4.481564 3.937718 2.536871 1.550829 10 H 4.501393 5.441425 4.676724 3.455794 2.156379 11 H 3.989122 4.695498 4.549047 2.764611 2.169866 12 C 3.760969 4.527994 3.956395 3.066533 2.536871 13 C 4.391019 4.923365 4.746024 3.760970 3.612616 14 H 3.845017 4.679253 3.742853 3.437498 2.821167 15 H 4.923365 5.364725 5.166240 4.527994 4.481564 16 H 4.746024 5.166240 5.297047 3.956395 3.937718 6 7 8 9 10 6 H 0.000000 7 H 2.558551 0.000000 8 H 3.073262 1.751081 0.000000 9 C 2.821167 2.156379 2.169866 0.000000 10 H 3.794087 2.427717 2.495590 1.086957 0.000000 11 H 2.615892 2.495590 3.060346 1.084952 1.751081 12 C 3.437498 3.455794 2.764611 1.508273 2.130643 13 C 3.845017 4.501393 3.989122 2.506147 3.170626 14 H 4.062483 3.794087 2.615892 2.196309 2.558551 15 H 4.679253 5.441426 4.695498 3.486438 4.079216 16 H 3.742853 4.676724 4.549047 2.766424 3.466443 11 12 13 14 15 11 H 0.000000 12 C 2.137890 0.000000 13 C 2.634101 1.315660 0.000000 14 H 3.073262 1.076828 2.072326 0.000000 15 H 3.705074 2.091097 1.073282 2.415531 0.000000 16 H 2.446095 2.092447 1.074592 3.042129 1.824470 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 -2.187165 -0.985732 0.191231 2 1 0 -2.665354 -1.810596 -0.301587 3 1 0 -2.333052 -0.916382 1.253613 4 6 0 -1.459919 -0.110085 -0.468554 5 6 0 -0.760724 1.074451 0.150225 6 1 0 -1.333002 -0.215576 -1.532660 7 1 0 -1.188555 1.991514 -0.246553 8 1 0 -0.918845 1.079238 1.223582 9 6 0 0.760723 1.074451 -0.150225 10 1 0 1.188555 1.991514 0.246553 11 1 0 0.918845 1.079238 -1.223582 12 6 0 1.459919 -0.110085 0.468554 13 6 0 2.187166 -0.985732 -0.191231 14 1 0 1.333002 -0.215576 1.532660 15 1 0 2.665354 -1.810596 0.301587 16 1 0 2.333052 -0.916382 -1.253613 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7461593 2.1860254 1.7836396 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7348602031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Chair TS\Chair_IRC_minimise.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667016 A.U. after 1 cycles Convg = 0.7601D-09 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D+01 2.01D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 7.57D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.81D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-13 1.77D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-03 9.02D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-05 5.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-08 3.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 2.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-12 1.73D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-15 1.06D-08. Inverted reduced A of dimension 292 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75869 -0.75498 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59900 -0.55351 -0.52384 -0.49998 -0.47376 Alpha occ. eigenvalues -- -0.46623 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19002 0.19678 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32441 0.33117 0.35706 0.36486 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38906 0.44020 0.50064 0.52805 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84679 0.90497 0.93240 Alpha virt. eigenvalues -- 0.94759 0.94785 1.01700 1.02381 1.05185 Alpha virt. eigenvalues -- 1.08796 1.09196 1.12181 1.12277 1.14999 Alpha virt. eigenvalues -- 1.19763 1.23009 1.27925 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40326 1.40431 1.44115 Alpha virt. eigenvalues -- 1.46234 1.48701 1.62136 1.62820 1.65840 Alpha virt. eigenvalues -- 1.72976 1.76956 1.97848 2.18681 2.25551 Alpha virt. eigenvalues -- 2.49060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187673 0.396375 0.399979 0.549008 -0.078354 -0.040205 2 H 0.396375 0.467185 -0.021817 -0.051146 0.002631 -0.002165 3 H 0.399979 -0.021817 0.472006 -0.055070 -0.001963 0.002328 4 C 0.549008 -0.051146 -0.055070 5.266760 0.267058 0.398154 5 C -0.078354 0.002631 -0.001963 0.267058 5.458639 -0.041257 6 H -0.040205 -0.002165 0.002328 0.398154 -0.041257 0.461006 7 H 0.000531 -0.000064 0.000080 -0.048823 0.387699 -0.000152 8 H 0.001954 0.000056 0.002358 -0.050527 0.391225 0.002267 9 C 0.000848 -0.000071 0.000001 -0.090293 0.248439 -0.000406 10 H -0.000049 0.000001 0.000000 0.003923 -0.045029 -0.000024 11 H 0.000080 0.000001 0.000004 -0.001256 -0.041195 0.001945 12 C 0.000695 0.000006 0.000027 0.001767 -0.090293 0.000186 13 C -0.000064 0.000004 0.000000 0.000695 0.000848 0.000060 14 H 0.000060 0.000001 0.000028 0.000186 -0.000406 0.000019 15 H 0.000004 0.000000 0.000000 0.000006 -0.000071 0.000001 16 H 0.000000 0.000000 0.000000 0.000027 0.000001 0.000028 7 8 9 10 11 12 1 C 0.000531 0.001954 0.000848 -0.000049 0.000080 0.000695 2 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 3 H 0.000080 0.002358 0.000001 0.000000 0.000004 0.000027 4 C -0.048823 -0.050527 -0.090293 0.003923 -0.001256 0.001767 5 C 0.387699 0.391225 0.248439 -0.045029 -0.041195 -0.090293 6 H -0.000152 0.002267 -0.000406 -0.000024 0.001945 0.000186 7 H 0.503816 -0.023224 -0.045029 -0.001409 -0.001295 0.003923 8 H -0.023224 0.501000 -0.041195 -0.001295 0.002908 -0.001256 9 C -0.045029 -0.041195 5.458639 0.387699 0.391225 0.267058 10 H -0.001409 -0.001295 0.387699 0.503816 -0.023224 -0.048823 11 H -0.001295 0.002908 0.391225 -0.023224 0.501000 -0.050527 12 C 0.003923 -0.001256 0.267058 -0.048823 -0.050527 5.266760 13 C -0.000049 0.000080 -0.078354 0.000531 0.001954 0.549008 14 H -0.000024 0.001945 -0.041257 -0.000152 0.002267 0.398154 15 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051146 16 H 0.000000 0.000004 -0.001963 0.000080 0.002358 -0.055070 13 14 15 16 1 C -0.000064 0.000060 0.000004 0.000000 2 H 0.000004 0.000001 0.000000 0.000000 3 H 0.000000 0.000028 0.000000 0.000000 4 C 0.000695 0.000186 0.000006 0.000027 5 C 0.000848 -0.000406 -0.000071 0.000001 6 H 0.000060 0.000019 0.000001 0.000028 7 H -0.000049 -0.000024 0.000001 0.000000 8 H 0.000080 0.001945 0.000001 0.000004 9 C -0.078354 -0.041257 0.002631 -0.001963 10 H 0.000531 -0.000152 -0.000064 0.000080 11 H 0.001954 0.002267 0.000056 0.002358 12 C 0.549008 0.398154 -0.051146 -0.055070 13 C 5.187673 -0.040205 0.396375 0.399979 14 H -0.040205 0.461006 -0.002165 0.002328 15 H 0.396375 -0.002165 0.467185 -0.021817 16 H 0.399979 0.002328 -0.021817 0.472006 Mulliken atomic charges: 1 1 C -0.418536 2 H 0.209005 3 H 0.202040 4 C -0.190468 5 C -0.457973 6 H 0.218216 7 H 0.224018 8 H 0.213698 9 C -0.457973 10 H 0.224018 11 H 0.213698 12 C -0.190468 13 C -0.418536 14 H 0.218216 15 H 0.209005 16 H 0.202040 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007491 4 C 0.027748 5 C -0.020257 9 C -0.020257 12 C 0.027748 13 C -0.007491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.133351 2 H 0.032792 3 H 0.035500 4 C 0.012792 5 C 0.101886 6 H 0.013582 7 H -0.042528 8 H -0.020674 9 C 0.101886 10 H -0.042528 11 H -0.020674 12 C 0.012792 13 C -0.133350 14 H 0.013582 15 H 0.032792 16 H 0.035500 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.065058 2 H 0.000000 3 H 0.000000 4 C 0.026374 5 C 0.038684 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.038684 10 H 0.000000 11 H 0.000000 12 C 0.026374 13 C -0.065058 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 735.9010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7338 YY= -38.3915 ZZ= -36.3687 XY= 0.0000 XZ= -0.6219 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9025 YY= 0.4398 ZZ= 2.4627 XY= 0.0000 XZ= -0.6219 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2399 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2194 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8670 YYZ= 0.0000 XYZ= -0.3127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3365 YYYY= -250.2375 ZZZZ= -92.9435 XXXY= 0.0000 XXXZ= -8.4851 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2566 ZZZY= 0.0000 XXYY= -136.6885 XXZZ= -121.0549 YYZZ= -59.6588 XXYZ= 0.0000 YYXZ= 3.8761 ZZXY= 0.0000 N-N= 2.187348602031D+02 E-N=-9.757207260001D+02 KE= 2.312793592246D+02 Exact polarizability: 54.760 0.000 59.701 -9.380 0.000 53.747 Approx polarizability: 40.431 0.000 50.318 -8.606 0.000 50.301 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 --- -2.0842 -1.5920 -0.0008 -0.0008 -0.0008 0.9690 Low frequencies --- 63.6702 98.1812 113.3898 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 -- 63.6702 98.1812 113.3898 Red. masses -- 2.4711 2.2026 2.1766 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0256 0.0133 Raman Activ -- 17.1623 6.2236 4.3601 Depolar (P) -- 0.7420 0.7500 0.7410 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.11 -0.03 -0.13 0.03 -0.05 0.11 0.00 0.07 2 1 0.21 -0.08 -0.07 -0.08 0.01 -0.06 0.23 -0.13 0.16 3 1 0.41 -0.29 0.01 -0.39 0.18 -0.09 -0.03 0.18 0.04 4 6 -0.01 0.08 -0.03 0.12 -0.12 0.02 0.13 -0.07 0.00 5 6 0.00 0.04 0.02 0.02 -0.07 0.03 -0.02 0.07 -0.10 6 1 -0.20 0.26 -0.07 0.37 -0.27 0.07 0.27 -0.25 0.04 7 1 0.00 0.06 0.09 -0.05 -0.10 0.02 0.00 -0.01 -0.29 8 1 0.04 -0.03 0.03 0.01 -0.08 0.03 -0.16 0.22 -0.12 9 6 0.00 0.04 -0.02 0.02 0.07 0.03 0.02 0.07 0.10 10 1 0.00 0.06 -0.09 -0.05 0.10 0.02 0.00 -0.01 0.29 11 1 -0.04 -0.03 -0.03 0.01 0.08 0.03 0.16 0.22 0.12 12 6 0.01 0.08 0.03 0.12 0.12 0.02 -0.13 -0.07 0.00 13 6 -0.21 -0.11 0.03 -0.13 -0.03 -0.05 -0.11 0.00 -0.07 14 1 0.20 0.26 0.07 0.37 0.27 0.07 -0.27 -0.25 -0.04 15 1 -0.21 -0.08 0.07 -0.08 -0.01 -0.06 -0.23 -0.13 -0.16 16 1 -0.41 -0.29 -0.01 -0.39 -0.18 -0.09 0.03 0.18 -0.04 4 5 6 A A A Frequencies -- 289.7187 386.6199 465.4989 Red. masses -- 2.1466 1.7109 2.1420 Frc consts -- 0.1062 0.1507 0.2735 IR Inten -- 0.0334 2.8031 0.4525 Raman Activ -- 3.3590 2.1838 5.1101 Depolar (P) -- 0.7405 0.7500 0.1285 Depolar (U) -- 0.8509 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.06 0.03 -0.02 -0.04 0.07 0.11 0.03 2 1 0.17 -0.04 -0.19 0.30 -0.13 -0.12 -0.05 0.07 0.23 3 1 -0.25 -0.03 -0.10 -0.24 0.02 -0.08 0.20 0.31 0.03 4 6 0.13 0.00 0.10 0.03 0.06 0.06 0.07 -0.01 -0.12 5 6 0.03 0.03 0.14 -0.07 0.13 0.01 0.04 -0.10 0.03 6 1 0.36 -0.03 0.13 0.27 -0.04 0.10 0.07 -0.03 -0.11 7 1 -0.10 0.03 0.27 0.06 0.09 -0.22 -0.02 -0.02 0.28 8 1 0.21 -0.08 0.16 -0.17 0.33 -0.01 0.10 -0.37 0.04 9 6 -0.03 0.03 -0.14 -0.07 -0.13 0.01 -0.04 -0.10 -0.03 10 1 0.10 0.03 -0.27 0.06 -0.09 -0.22 0.02 -0.02 -0.28 11 1 -0.21 -0.08 -0.16 -0.17 -0.33 -0.01 -0.10 -0.37 -0.04 12 6 -0.13 0.00 -0.10 0.03 -0.06 0.06 -0.07 -0.01 0.12 13 6 -0.01 -0.02 0.06 0.03 0.02 -0.04 -0.07 0.11 -0.03 14 1 -0.36 -0.03 -0.13 0.27 0.04 0.10 -0.07 -0.03 0.11 15 1 -0.17 -0.04 0.19 0.30 0.13 -0.12 0.05 0.07 -0.23 16 1 0.25 -0.03 0.10 -0.24 -0.02 -0.08 -0.20 0.31 -0.03 7 8 9 A A A Frequencies -- 483.7647 683.0772 729.2231 Red. masses -- 2.0144 1.4800 1.4003 Frc consts -- 0.2778 0.4069 0.4387 IR Inten -- 0.2462 8.0841 17.3770 Raman Activ -- 5.1437 22.6712 0.3640 Depolar (P) -- 0.7500 0.7080 0.7500 Depolar (U) -- 0.8571 0.8290 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.10 0.03 0.00 0.03 -0.01 -0.02 -0.04 0.01 2 1 0.18 -0.09 0.26 -0.38 0.33 -0.14 0.32 -0.25 0.03 3 1 0.05 0.39 0.00 0.24 -0.21 0.04 -0.26 0.06 -0.03 4 6 0.02 0.02 -0.11 0.12 -0.04 0.05 -0.09 0.03 0.00 5 6 -0.12 -0.01 0.05 0.05 -0.02 -0.01 0.07 0.01 -0.04 6 1 0.19 -0.09 -0.08 -0.14 0.16 0.00 0.08 -0.16 0.04 7 1 -0.12 0.06 0.22 -0.02 -0.12 -0.17 0.05 0.13 0.26 8 1 -0.14 -0.24 0.04 0.00 0.13 -0.02 0.28 -0.21 0.00 9 6 -0.12 0.01 0.05 -0.05 -0.02 0.01 0.07 -0.01 -0.04 10 1 -0.12 -0.06 0.22 0.02 -0.12 0.17 0.05 -0.13 0.26 11 1 -0.14 0.24 0.04 0.00 0.13 0.02 0.28 0.21 0.00 12 6 0.02 -0.02 -0.11 -0.12 -0.04 -0.05 -0.09 -0.03 0.00 13 6 0.08 -0.10 0.03 0.00 0.03 0.01 -0.02 0.04 0.01 14 1 0.19 0.09 -0.08 0.14 0.16 0.00 0.08 0.16 0.04 15 1 0.18 0.09 0.26 0.38 0.33 0.14 0.32 0.25 0.03 16 1 0.05 -0.39 0.00 -0.24 -0.21 -0.04 -0.26 -0.06 -0.03 10 11 12 A A A Frequencies -- 878.2110 929.0190 1050.9577 Red. masses -- 2.3744 1.9773 1.3518 Frc consts -- 1.0790 1.0055 0.8797 IR Inten -- 0.1835 0.4125 2.9373 Raman Activ -- 15.7842 2.9076 2.2390 Depolar (P) -- 0.2009 0.7500 0.2660 Depolar (U) -- 0.3346 0.8571 0.4202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.00 -0.04 -0.06 -0.02 -0.01 -0.02 -0.05 2 1 -0.33 0.02 0.15 -0.09 -0.22 0.29 -0.10 -0.15 0.27 3 1 0.17 0.02 0.03 0.11 0.21 -0.01 0.19 0.27 -0.03 4 6 0.02 -0.12 -0.07 -0.06 -0.06 -0.10 -0.01 0.00 -0.01 5 6 -0.08 0.17 0.03 0.09 0.05 0.11 -0.04 -0.03 0.10 6 1 -0.10 -0.05 -0.09 0.02 -0.02 -0.09 0.15 0.24 -0.01 7 1 -0.38 0.13 0.27 0.33 0.04 -0.18 0.04 -0.12 -0.22 8 1 0.02 -0.12 0.05 -0.21 0.24 0.06 -0.06 0.33 0.10 9 6 0.08 0.17 -0.03 0.09 -0.05 0.11 0.04 -0.03 -0.10 10 1 0.38 0.13 -0.27 0.33 -0.04 -0.18 -0.04 -0.12 0.22 11 1 -0.02 -0.12 -0.05 -0.21 -0.24 0.06 0.06 0.33 -0.10 12 6 -0.02 -0.12 0.07 -0.06 0.06 -0.10 0.01 0.00 0.01 13 6 0.04 -0.06 0.00 -0.04 0.06 -0.02 0.01 -0.02 0.05 14 1 0.10 -0.05 0.09 0.02 0.02 -0.09 -0.15 0.24 0.01 15 1 0.33 0.02 -0.15 -0.09 0.22 0.29 0.10 -0.15 -0.27 16 1 -0.17 0.02 -0.03 0.11 -0.21 -0.01 -0.19 0.27 0.03 13 14 15 A A A Frequencies -- 1072.5055 1077.3110 1108.3356 Red. masses -- 1.8484 3.0823 1.2250 Frc consts -- 1.2527 2.1077 0.8866 IR Inten -- 13.2364 0.5949 100.8451 Raman Activ -- 1.3670 13.0095 0.4312 Depolar (P) -- 0.7500 0.6608 0.7500 Depolar (U) -- 0.8571 0.7957 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.05 -0.06 -0.02 0.08 -0.05 0.01 2 1 0.42 -0.17 -0.03 -0.06 -0.19 0.20 -0.19 0.14 -0.04 3 1 -0.03 -0.02 0.00 0.10 0.06 0.00 -0.48 0.34 -0.09 4 6 -0.04 0.06 0.02 -0.03 -0.04 -0.05 -0.01 0.01 0.00 5 6 0.03 -0.17 0.02 0.27 0.09 -0.02 0.01 -0.03 0.00 6 1 -0.05 0.09 0.01 0.03 -0.09 -0.05 -0.21 0.17 -0.04 7 1 0.02 -0.30 -0.30 0.35 0.14 0.02 0.01 -0.05 -0.06 8 1 -0.22 0.12 -0.03 0.37 0.17 -0.01 -0.02 0.02 0.00 9 6 0.03 0.17 0.02 -0.27 0.09 0.02 0.01 0.03 0.00 10 1 0.02 0.30 -0.30 -0.35 0.14 -0.02 0.01 0.05 -0.06 11 1 -0.22 -0.12 -0.03 -0.37 0.17 0.01 -0.02 -0.02 0.00 12 6 -0.04 -0.06 0.02 0.03 -0.04 0.05 -0.01 -0.01 0.00 13 6 -0.01 -0.06 0.00 0.05 -0.06 0.02 0.08 0.05 0.01 14 1 -0.05 -0.09 0.01 -0.03 -0.09 0.05 -0.21 -0.17 -0.04 15 1 0.42 0.17 -0.03 0.06 -0.19 -0.20 -0.19 -0.14 -0.04 16 1 -0.03 0.02 0.00 -0.10 0.06 0.00 -0.48 -0.34 -0.09 16 17 18 A A A Frequencies -- 1110.6922 1158.9198 1163.0711 Red. masses -- 1.2526 1.2154 1.1877 Frc consts -- 0.9105 0.9618 0.9466 IR Inten -- 43.0709 0.9468 0.6533 Raman Activ -- 2.8455 0.2474 8.5875 Depolar (P) -- 0.7497 0.7500 0.6729 Depolar (U) -- 0.8570 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.01 -0.04 -0.01 -0.05 0.04 -0.03 0.01 2 1 0.29 -0.18 0.04 0.10 -0.25 0.24 -0.32 0.21 -0.05 3 1 0.46 -0.33 0.09 0.11 0.23 -0.04 0.13 -0.08 0.02 4 6 0.01 0.00 0.00 0.05 -0.02 0.04 -0.06 0.04 -0.01 5 6 -0.01 0.00 0.00 -0.02 0.02 -0.02 -0.01 -0.01 0.01 6 1 0.16 -0.12 0.03 -0.14 0.40 -0.02 0.46 -0.31 0.09 7 1 -0.04 -0.01 0.01 -0.17 -0.04 0.02 0.07 0.04 0.02 8 1 -0.03 -0.01 0.00 0.28 0.08 0.03 -0.04 0.02 0.00 9 6 0.01 0.00 0.00 -0.02 -0.02 -0.02 0.01 -0.01 -0.01 10 1 0.04 -0.01 -0.01 -0.17 0.04 0.02 -0.07 0.04 -0.02 11 1 0.03 -0.01 0.00 0.28 -0.08 0.03 0.04 0.02 0.00 12 6 -0.01 0.00 0.00 0.05 0.02 0.04 0.06 0.04 0.01 13 6 0.08 0.06 0.01 -0.04 0.01 -0.05 -0.04 -0.03 -0.01 14 1 -0.16 -0.12 -0.03 -0.14 -0.40 -0.02 -0.46 -0.31 -0.09 15 1 -0.29 -0.18 -0.04 0.10 0.25 0.24 0.32 0.21 0.05 16 1 -0.46 -0.33 -0.09 0.11 -0.23 -0.04 -0.13 -0.08 -0.02 19 20 21 A A A Frequencies -- 1181.0647 1306.2969 1376.2876 Red. masses -- 1.3553 1.9528 1.1610 Frc consts -- 1.1139 1.9633 1.2956 IR Inten -- 6.9627 0.0131 0.5801 Raman Activ -- 1.6334 1.7012 21.3694 Depolar (P) -- 0.7500 0.6006 0.3738 Depolar (U) -- 0.8571 0.7505 0.5442 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 -0.03 -0.05 -0.05 -0.02 -0.01 0.00 2 1 -0.30 0.06 0.12 -0.16 -0.15 0.25 -0.05 0.00 0.03 3 1 0.18 0.15 -0.02 0.18 0.23 -0.03 0.02 -0.04 0.01 4 6 -0.06 0.07 0.03 0.02 0.06 0.11 0.05 -0.02 0.01 5 6 0.00 -0.05 -0.01 -0.01 -0.01 -0.14 -0.06 0.00 0.02 6 1 0.49 -0.03 0.11 0.18 0.27 0.11 -0.04 0.05 -0.01 7 1 -0.11 -0.11 -0.05 -0.10 0.06 0.14 0.58 0.34 0.10 8 1 0.17 0.11 0.01 0.07 -0.30 -0.12 -0.12 -0.06 0.01 9 6 0.00 0.05 -0.01 0.01 -0.01 0.14 0.06 0.00 -0.02 10 1 -0.11 0.11 -0.05 0.10 0.06 -0.14 -0.58 0.34 -0.10 11 1 0.17 -0.11 0.01 -0.07 -0.30 0.12 0.12 -0.06 -0.01 12 6 -0.06 -0.07 0.03 -0.02 0.06 -0.11 -0.05 -0.02 -0.01 13 6 0.03 0.04 -0.03 0.03 -0.05 0.05 0.02 -0.01 0.00 14 1 0.49 0.03 0.11 -0.18 0.27 -0.11 0.04 0.05 0.01 15 1 -0.30 -0.06 0.12 0.16 -0.15 -0.25 0.05 0.00 -0.03 16 1 0.18 -0.15 -0.02 -0.18 0.23 0.03 -0.02 -0.04 -0.01 22 23 24 A A A Frequencies -- 1386.9989 1464.0652 1465.2044 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5935 1.5799 IR Inten -- 0.6776 0.0430 1.3037 Raman Activ -- 11.2504 21.4678 25.8905 Depolar (P) -- 0.7500 0.3114 0.7500 Depolar (U) -- 0.8571 0.4749 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.03 -0.02 -0.02 0.08 0.02 0.01 -0.08 2 1 0.10 0.10 -0.16 0.00 -0.01 0.03 0.00 -0.01 -0.01 3 1 -0.07 -0.09 0.01 -0.19 -0.25 0.07 0.17 0.24 -0.08 4 6 -0.03 -0.04 -0.07 0.01 0.00 -0.06 -0.01 0.01 0.06 5 6 -0.02 0.01 0.06 0.03 0.01 0.00 0.01 0.01 0.02 6 1 -0.01 -0.09 -0.07 0.34 0.47 -0.07 -0.35 -0.49 0.07 7 1 -0.20 -0.13 -0.06 -0.04 -0.02 0.00 -0.13 -0.06 0.01 8 1 0.45 0.36 0.13 -0.19 -0.08 -0.03 -0.01 0.05 0.02 9 6 -0.02 -0.01 0.06 -0.03 0.01 0.00 0.01 -0.01 0.02 10 1 -0.20 0.13 -0.06 0.04 -0.02 0.00 -0.13 0.06 0.01 11 1 0.45 -0.36 0.13 0.19 -0.08 0.03 -0.01 -0.05 0.02 12 6 -0.03 0.04 -0.07 -0.01 0.00 0.06 -0.01 -0.01 0.06 13 6 0.02 -0.04 0.03 0.02 -0.02 -0.08 0.02 -0.01 -0.08 14 1 -0.01 0.09 -0.07 -0.34 0.47 0.07 -0.35 0.49 0.07 15 1 0.10 -0.10 -0.16 0.00 -0.01 -0.03 0.00 0.01 -0.01 16 1 -0.07 0.09 0.01 0.19 -0.25 -0.07 0.17 -0.24 -0.08 25 26 27 A A A Frequencies -- 1484.1536 1511.5112 1614.3969 Red. masses -- 1.2420 1.3229 1.1717 Frc consts -- 1.6118 1.7808 1.7993 IR Inten -- 1.0465 1.4560 2.2872 Raman Activ -- 6.8579 3.4806 11.0975 Depolar (P) -- 0.4930 0.7500 0.1592 Depolar (U) -- 0.6604 0.8571 0.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 0.02 0.01 0.01 -0.02 2 1 0.04 0.06 -0.09 -0.02 -0.04 0.06 -0.18 -0.15 0.40 3 1 -0.01 -0.04 0.02 -0.09 -0.09 0.01 -0.23 -0.34 -0.01 4 6 -0.01 -0.03 -0.03 -0.01 0.02 -0.03 0.04 0.06 -0.02 5 6 -0.07 -0.02 -0.05 0.08 0.08 0.01 -0.02 0.00 0.01 6 1 0.13 0.15 -0.03 0.06 0.04 -0.03 -0.10 -0.16 -0.02 7 1 0.04 0.06 0.01 -0.57 -0.24 -0.04 0.01 -0.07 -0.17 8 1 0.62 0.20 0.05 -0.24 -0.12 -0.03 0.16 -0.09 0.03 9 6 0.07 -0.02 0.05 0.08 -0.08 0.01 0.02 0.00 -0.01 10 1 -0.04 0.06 -0.01 -0.57 0.24 -0.04 -0.01 -0.07 0.17 11 1 -0.62 0.20 -0.05 -0.24 0.12 -0.03 -0.16 -0.09 -0.03 12 6 0.01 -0.03 0.03 -0.01 -0.02 -0.03 -0.04 0.06 0.02 13 6 0.00 0.01 -0.02 0.00 0.01 0.02 -0.01 0.01 0.02 14 1 -0.13 0.15 0.03 0.06 -0.04 -0.03 0.10 -0.16 0.02 15 1 -0.04 0.06 0.09 -0.02 0.04 0.06 0.18 -0.15 -0.40 16 1 0.01 -0.04 -0.02 -0.09 0.09 0.01 0.23 -0.34 0.01 28 29 30 A A A Frequencies -- 1617.6934 1645.5690 1650.0085 Red. masses -- 1.1926 1.0836 1.1032 Frc consts -- 1.8389 1.7288 1.7695 IR Inten -- 3.0658 15.8037 1.3096 Raman Activ -- 16.5105 17.8163 12.1485 Depolar (P) -- 0.7500 0.7500 0.6452 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 2 1 -0.19 -0.16 0.43 -0.01 -0.01 0.02 0.05 0.05 -0.13 3 1 -0.24 -0.36 -0.02 -0.02 -0.02 0.00 0.08 0.10 0.01 4 6 0.05 0.07 -0.02 0.01 0.00 0.00 -0.02 -0.01 0.00 5 6 -0.02 -0.02 0.01 0.02 -0.04 -0.03 -0.01 0.05 0.03 6 1 -0.11 -0.18 -0.02 0.00 0.02 -0.01 0.05 0.04 0.00 7 1 0.03 -0.02 -0.05 -0.11 0.13 0.46 0.12 -0.11 -0.44 8 1 0.11 0.05 0.02 -0.21 0.45 -0.05 0.14 -0.46 0.04 9 6 -0.02 0.02 0.01 0.02 0.04 -0.03 0.01 0.05 -0.03 10 1 0.03 0.02 -0.05 -0.11 -0.13 0.46 -0.12 -0.11 0.44 11 1 0.11 -0.05 0.02 -0.21 -0.45 -0.05 -0.14 -0.46 -0.04 12 6 0.05 -0.07 -0.02 0.01 0.00 0.00 0.02 -0.01 0.00 13 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 14 1 -0.11 0.18 -0.02 0.00 -0.02 -0.01 -0.05 0.04 0.00 15 1 -0.19 0.16 0.43 -0.01 0.01 0.02 -0.05 0.05 0.13 16 1 -0.24 0.36 -0.02 -0.02 0.02 0.00 -0.08 0.10 -0.01 31 32 33 A A A Frequencies -- 1858.1736 1858.6748 3184.2916 Red. masses -- 4.0309 4.0965 1.0616 Frc consts -- 8.2003 8.3381 6.3423 IR Inten -- 8.7307 6.5699 15.8718 Raman Activ -- 12.3806 31.8486 44.1773 Depolar (P) -- 0.7500 0.0253 0.7500 Depolar (U) -- 0.8571 0.0494 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.17 0.12 0.14 0.17 -0.12 0.00 0.00 0.00 2 1 0.03 -0.04 -0.33 -0.03 0.05 0.33 0.00 0.00 0.00 3 1 0.17 0.29 0.17 -0.17 -0.29 -0.17 0.00 0.00 0.01 4 6 0.15 0.20 -0.10 -0.16 -0.20 0.10 0.00 0.00 0.00 5 6 -0.02 -0.02 0.01 0.02 0.03 -0.01 -0.02 0.04 0.00 6 1 -0.13 -0.23 -0.13 0.13 0.22 0.13 0.00 0.00 0.00 7 1 -0.05 -0.06 -0.05 0.06 0.06 0.02 0.24 -0.54 0.24 8 1 0.09 0.07 0.02 -0.06 -0.10 -0.01 0.04 0.01 -0.30 9 6 -0.02 0.02 0.01 -0.02 0.03 0.01 -0.02 -0.04 0.00 10 1 -0.05 0.06 -0.05 -0.06 0.06 -0.02 0.24 0.54 0.24 11 1 0.09 -0.07 0.02 0.06 -0.10 0.01 0.04 -0.01 -0.30 12 6 0.15 -0.20 -0.10 0.16 -0.20 -0.10 0.00 0.00 0.00 13 6 -0.14 0.17 0.12 -0.14 0.17 0.12 0.00 0.00 0.00 14 1 -0.13 0.23 -0.13 -0.13 0.22 -0.13 0.00 0.00 0.00 15 1 0.03 0.04 -0.33 0.03 0.05 -0.33 0.00 0.00 0.00 16 1 0.17 -0.29 0.17 0.17 -0.29 0.17 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 3197.8859 3224.8757 3241.2530 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3833 6.7523 6.8006 IR Inten -- 51.7016 7.1038 27.2859 Raman Activ -- 185.2343 104.0221 24.5879 Depolar (P) -- 0.0847 0.7466 0.7500 Depolar (U) -- 0.1562 0.8549 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 3 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.02 -0.04 -0.02 0.01 -0.03 0.06 0.00 0.02 -0.06 6 1 0.00 0.00 0.01 -0.01 0.00 0.06 0.02 -0.01 -0.11 7 1 -0.22 0.48 -0.22 -0.16 0.34 -0.14 0.12 -0.24 0.10 8 1 -0.05 -0.01 0.40 0.08 0.00 -0.57 -0.09 0.00 0.63 9 6 -0.02 -0.04 0.02 -0.01 -0.03 -0.06 0.00 -0.02 -0.06 10 1 0.22 0.48 0.22 0.16 0.34 0.14 0.12 0.24 0.10 11 1 0.05 -0.01 -0.40 -0.08 0.00 0.57 -0.09 0.00 0.63 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.01 0.00 -0.06 0.02 0.01 -0.11 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 16 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3303.1806 3304.8837 3316.4489 Red. masses -- 1.0703 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0330 IR Inten -- 2.0775 37.2486 6.3834 Raman Activ -- 21.0948 20.7288 6.3599 Depolar (P) -- 0.5729 0.7500 0.7500 Depolar (U) -- 0.7284 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.03 2 1 -0.15 -0.26 -0.16 0.16 0.28 0.17 0.11 0.20 0.12 3 1 -0.04 0.02 0.29 0.04 -0.02 -0.31 0.06 -0.03 -0.46 4 6 0.00 -0.01 -0.04 0.00 0.01 0.04 0.01 0.00 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.06 0.05 0.53 0.06 -0.05 -0.50 -0.05 0.04 0.45 7 1 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.03 0.01 8 1 0.00 0.00 0.04 0.01 0.00 -0.09 -0.01 0.00 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 0.01 0.03 0.01 11 1 0.00 0.00 -0.04 0.01 0.00 -0.09 -0.01 0.00 0.05 12 6 0.00 -0.01 0.04 0.00 -0.01 0.04 0.01 0.00 -0.04 13 6 -0.02 0.02 0.01 -0.02 0.02 0.01 -0.02 0.02 0.03 14 1 0.06 0.05 -0.53 0.06 0.05 -0.50 -0.05 -0.04 0.45 15 1 0.15 -0.26 0.16 0.16 -0.28 0.17 0.11 -0.20 0.12 16 1 0.04 0.02 -0.29 0.04 0.02 -0.31 0.06 0.03 -0.46 40 41 42 A A A Frequencies -- 3316.5607 3385.4914 3385.8735 Red. masses -- 1.0835 1.1138 1.1138 Frc consts -- 7.0222 7.5218 7.5232 IR Inten -- 2.6021 9.9901 32.0009 Raman Activ -- 224.2092 78.1808 48.4145 Depolar (P) -- 0.1377 0.5336 0.7500 Depolar (U) -- 0.2421 0.6959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.02 -0.04 -0.05 0.02 0.04 0.05 2 1 -0.12 -0.21 -0.13 0.25 0.42 0.25 -0.25 -0.42 -0.25 3 1 -0.06 0.03 0.47 -0.06 0.02 0.42 0.06 -0.02 -0.42 4 6 -0.01 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 -0.04 -0.43 -0.02 0.01 0.11 0.02 -0.01 -0.12 7 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 12 6 0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 13 6 -0.02 0.02 0.03 0.02 -0.04 0.05 0.02 -0.04 0.05 14 1 -0.05 -0.04 0.43 0.02 0.01 -0.11 0.02 0.01 -0.12 15 1 0.12 -0.21 0.13 -0.25 0.42 -0.25 -0.25 0.42 -0.25 16 1 0.06 0.03 -0.47 0.06 0.02 -0.42 0.06 0.02 -0.42 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 314.07782 825.581081011.83066 X 0.99996 0.00000 -0.00923 Y 0.00000 1.00000 0.00000 Z 0.00923 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27577 0.10491 0.08560 Rotational constants (GHZ): 5.74616 2.18603 1.78364 Zero-point vibrational energy 401604.4 (Joules/Mol) 95.98575 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.61 141.26 163.14 416.84 556.26 (Kelvin) 669.75 696.03 982.79 1049.19 1263.55 1336.65 1512.09 1543.09 1550.01 1594.65 1598.04 1667.42 1673.40 1699.29 1879.47 1980.17 1995.58 2106.46 2108.10 2135.36 2174.72 2322.75 2327.50 2367.60 2373.99 2673.49 2674.22 4581.48 4601.04 4639.87 4663.43 4752.53 4754.98 4771.62 4771.79 4870.96 4871.51 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.121536 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.570131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 82.674 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.064 Vibrational 98.544 17.367 16.481 Vibration 1 0.597 1.972 4.340 Vibration 2 0.604 1.950 3.490 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.476 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.125137D-55 -55.902615 -128.720529 Total V=0 0.285328D+15 14.455345 33.284661 Vib (Bot) 0.233501D-68 -68.631712 -158.030356 Vib (Bot) 1 0.324190D+01 0.510799 1.176158 Vib (Bot) 2 0.209102D+01 0.320359 0.737654 Vib (Bot) 3 0.180494D+01 0.256464 0.590529 Vib (Bot) 4 0.660167D+00 -0.180346 -0.415263 Vib (Bot) 5 0.465481D+00 -0.332098 -0.764684 Vib (Bot) 6 0.363722D+00 -0.439230 -1.011364 Vib (Bot) 7 0.344601D+00 -0.462684 -1.065368 Vib (V=0) 0.532413D+02 1.726249 3.974834 Vib (V=0) 1 0.378023D+01 0.577518 1.329784 Vib (V=0) 2 0.264997D+01 0.423241 0.974549 Vib (V=0) 3 0.237292D+01 0.375283 0.864120 Vib (V=0) 4 0.132814D+01 0.123245 0.283781 Vib (V=0) 5 0.118313D+01 0.073034 0.168167 Vib (V=0) 6 0.111830D+01 0.048558 0.111809 Vib (V=0) 7 0.110725D+01 0.044245 0.101877 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183358D+06 5.263299 12.119193 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005585 -0.000002600 -0.000002482 2 1 0.000004983 0.000000776 0.000000178 3 1 0.000000986 -0.000000260 0.000001513 4 6 0.000007068 -0.000025620 -0.000002328 5 6 -0.000011147 0.000020651 0.000007337 6 1 -0.000002109 0.000008646 -0.000001350 7 1 0.000002706 0.000002875 -0.000000929 8 1 0.000000783 -0.000004472 0.000006646 9 6 0.000011110 0.000020676 -0.000007339 10 1 -0.000002711 0.000002871 0.000000929 11 1 -0.000000777 -0.000004475 -0.000006646 12 6 -0.000007020 -0.000025637 0.000002329 13 6 0.000005586 -0.000002588 0.000002481 14 1 0.000002092 0.000008651 0.000001351 15 1 -0.000004983 0.000000766 -0.000000178 16 1 -0.000000984 -0.000000262 -0.000001512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025637 RMS 0.000008041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016237 RMS 0.000004452 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00162 0.00209 0.00348 0.02404 0.02462 Eigenvalues --- 0.03666 0.03731 0.04755 0.05155 0.05163 Eigenvalues --- 0.05230 0.05244 0.05293 0.08768 0.09644 Eigenvalues --- 0.12647 0.12735 0.12939 0.13487 0.14048 Eigenvalues --- 0.14487 0.15717 0.16041 0.19304 0.20062 Eigenvalues --- 0.22578 0.24560 0.29869 0.33081 0.33102 Eigenvalues --- 0.36335 0.36336 0.37263 0.37521 0.38898 Eigenvalues --- 0.38925 0.39522 0.39528 0.39970 0.39980 Eigenvalues --- 0.74336 0.74429 Angle between quadratic step and forces= 76.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045173 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00000 0.00000 0.00001 0.00001 2.02821 R2 2.03069 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.85022 0.00002 0.00000 0.00006 0.00006 2.85028 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R7 2.05026 -0.00001 0.00000 -0.00002 -0.00002 2.05025 R8 2.93064 -0.00001 0.00000 -0.00002 -0.00002 2.93062 R9 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R10 2.05026 -0.00001 0.00000 -0.00002 -0.00002 2.05025 R11 2.85022 0.00002 0.00000 0.00006 0.00006 2.85028 R12 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.02821 0.00000 0.00000 0.00001 0.00001 2.02821 R15 2.03069 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.02981 0.00000 0.00000 -0.00001 -0.00001 2.02981 A2 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A3 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A4 2.18121 0.00001 0.00000 0.00002 0.00002 2.18124 A5 2.08922 0.00001 0.00000 0.00005 0.00005 2.08927 A6 2.01275 -0.00001 0.00000 -0.00007 -0.00007 2.01268 A7 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A8 1.91960 0.00000 0.00000 -0.00005 -0.00005 1.91956 A9 1.95553 0.00000 0.00000 -0.00001 -0.00001 1.95551 A10 1.87554 0.00000 0.00000 0.00002 0.00002 1.87555 A11 1.89170 0.00000 0.00000 0.00006 0.00006 1.89176 A12 1.91202 0.00000 0.00000 -0.00001 -0.00001 1.91201 A13 1.89170 0.00000 0.00000 0.00006 0.00006 1.89176 A14 1.91202 0.00000 0.00000 -0.00001 -0.00001 1.91201 A15 1.95553 0.00000 0.00000 -0.00001 -0.00001 1.95551 A16 1.87554 0.00000 0.00000 0.00002 0.00002 1.87555 A17 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A18 1.91960 0.00000 0.00000 -0.00005 -0.00005 1.91956 A19 2.18121 0.00001 0.00000 0.00002 0.00002 2.18124 A20 2.01275 -0.00001 0.00000 -0.00007 -0.00007 2.01268 A21 2.08922 0.00001 0.00000 0.00005 0.00005 2.08927 A22 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02981 0.00000 0.00000 -0.00001 -0.00001 2.02981 D1 3.13895 -0.00001 0.00000 -0.00009 -0.00009 3.13886 D2 -0.00193 0.00000 0.00000 -0.00002 -0.00002 -0.00195 D3 -0.00572 0.00000 0.00000 -0.00002 -0.00002 -0.00573 D4 3.13659 0.00000 0.00000 0.00005 0.00005 3.13664 D5 -2.02258 0.00000 0.00000 -0.00041 -0.00041 -2.02299 D6 0.03250 0.00000 0.00000 -0.00042 -0.00042 0.03207 D7 2.16357 0.00000 0.00000 -0.00048 -0.00048 2.16310 D8 1.11833 0.00000 0.00000 -0.00048 -0.00048 1.11785 D9 -3.10978 0.00000 0.00000 -0.00049 -0.00049 -3.11027 D10 -0.97870 0.00000 0.00000 -0.00054 -0.00054 -0.97924 D11 3.05713 0.00000 0.00000 -0.00019 -0.00019 3.05694 D12 1.01556 0.00000 0.00000 -0.00023 -0.00023 1.01532 D13 -1.11984 0.00001 0.00000 -0.00016 -0.00016 -1.12000 D14 0.95091 0.00000 0.00000 -0.00022 -0.00022 0.95069 D15 -1.09066 0.00000 0.00000 -0.00026 -0.00026 -1.09092 D16 3.05713 0.00000 0.00000 -0.00019 -0.00019 3.05694 D17 -1.09066 0.00000 0.00000 -0.00026 -0.00026 -1.09092 D18 -3.13223 0.00000 0.00000 -0.00031 -0.00031 -3.13254 D19 1.01556 0.00000 0.00000 -0.00023 -0.00023 1.01532 D20 2.16357 0.00000 0.00000 -0.00048 -0.00048 2.16310 D21 -0.97870 0.00000 0.00000 -0.00054 -0.00054 -0.97924 D22 -2.02258 0.00000 0.00000 -0.00041 -0.00041 -2.02299 D23 1.11833 0.00000 0.00000 -0.00048 -0.00048 1.11785 D24 0.03250 0.00000 0.00000 -0.00042 -0.00042 0.03207 D25 -3.10978 0.00000 0.00000 -0.00049 -0.00049 -3.11027 D26 3.13895 -0.00001 0.00000 -0.00009 -0.00009 3.13886 D27 -0.00572 0.00000 0.00000 -0.00002 -0.00002 -0.00573 D28 -0.00193 0.00000 0.00000 -0.00002 -0.00002 -0.00195 D29 3.13659 0.00000 0.00000 0.00005 0.00005 3.13664 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-7.532587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R6 R(5,7) 1.087 -DE/DX = 0.0 ! ! R7 R(5,8) 1.085 -DE/DX = 0.0 ! ! R8 R(5,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.085 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2996 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.838 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8622 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.9744 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.7033 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3223 -DE/DX = 0.0 ! ! A7 A(4,5,7) 109.292 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.9851 -DE/DX = 0.0 ! ! A9 A(4,5,9) 112.0435 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.4604 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.3866 -DE/DX = 0.0 ! ! A12 A(8,5,9) 109.5509 -DE/DX = 0.0 ! ! A13 A(5,9,10) 108.3866 -DE/DX = 0.0 ! ! A14 A(5,9,11) 109.5509 -DE/DX = 0.0 ! ! A15 A(5,9,12) 112.0435 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4604 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.292 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9851 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.9744 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.3223 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7033 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.838 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8622 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2996 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8487 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.1105 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3276 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.7132 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) -115.8851 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 1.8619 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) 123.9637 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) 64.0757 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) -178.1773 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) -56.0755 -DE/DX = 0.0 ! ! D11 D(4,5,9,10) 175.1604 -DE/DX = 0.0 ! ! D12 D(4,5,9,11) 58.1872 -DE/DX = 0.0 ! ! D13 D(4,5,9,12) -64.1622 -DE/DX = 0.0 ! ! D14 D(7,5,9,10) 54.483 -DE/DX = 0.0 ! ! D15 D(7,5,9,11) -62.4902 -DE/DX = 0.0 ! ! D16 D(7,5,9,12) 175.1604 -DE/DX = 0.0 ! ! D17 D(8,5,9,10) -62.4902 -DE/DX = 0.0 ! ! D18 D(8,5,9,11) -179.4634 -DE/DX = 0.0 ! ! D19 D(8,5,9,12) 58.1872 -DE/DX = 0.0 ! ! D20 D(5,9,12,13) 123.9637 -DE/DX = 0.0 ! ! D21 D(5,9,12,14) -56.0755 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -115.8851 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 64.0757 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 1.8619 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -178.1773 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.8487 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.3276 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1105 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.7132 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-276|Freq|RHF|3-21G|C6H10|LKB110|05-Feb-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair_IRC_minim ise||0,1|C,-0.2317314251,0.6381375516,-0.0873864612|H,0.3154653871,-0. 1862030634,0.3285129409|H,-0.2461868486,0.7074573865,-1.1596433025|C,- 0.8531289141,1.5132092939,0.6735831425|C,-1.6380035481,2.6969962393,0. 1661322576|H,-0.8196250764,1.4077662157,1.7447125463|H,-1.1565866945,3 .6145193492,0.4945612721|H,-1.6419384507,2.7017632448,-0.9188021179|C, -3.097527021,2.695624744,0.6904032631|H,-3.5806773837,3.6122262222,0.3 619463874|H,-3.0936011572,2.7004321453,1.7753374923|C,-3.880162557,1.5 103408787,0.1829883613|C,-4.4999049547,0.6341192851,0.9439845582|H,-3. 9134668857,1.4048020464,-0.8881378349|H,-5.0455425663,-0.1912668271,0. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 13:12:21 2013.