Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6012. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_boat_TS_QST3_3.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst3 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=203,38=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; 1/5=1,18=20,27=203/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.08516 -0.0232 -2.8253 C 0.45782 -0.60398 -1.80191 C 0.66902 -0.26937 -0.35068 C -0.75578 0.20485 0.02598 C -1.44775 0.03025 -1.29815 C -2.01396 1.00828 -2.00602 H 1.82976 0.75565 -2.67085 H 0.8848 -0.30463 -3.85579 H -0.28248 -1.38005 -2.00644 H 1.43237 0.5043 -0.19478 H 0.97456 -1.139 0.24913 H -1.18951 -0.41874 0.82122 H -0.77951 1.24048 0.38995 H -1.46315 -0.98709 -1.69431 H -2.49505 0.82028 -2.96229 H -2.0224 2.03776 -1.65249 ---- GST3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77318 0.21064 0.03058 C -1.46516 0.03605 -1.29355 C -2.03136 1.01407 -2.00142 C 1.06776 -0.0174 -2.8207 C 0.44042 -0.59818 -1.79731 C 0.65161 -0.26357 -0.34608 H -0.79691 1.24627 0.39455 H -1.20692 -0.41295 0.82582 H -1.48056 -0.98129 -1.68971 H -2.03981 2.04355 -1.64789 H -2.51245 0.82607 -2.95769 H 0.86739 -0.29884 -3.85118 H 1.81236 0.76144 -2.66625 H -0.29988 -1.37426 -2.00183 H 0.95715 -1.13321 0.25373 H 1.41496 0.5101 -0.19018 ----- qst33 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69187 1.0042 1.06996 C 0.37166 0.18249 1.38977 C 0.37166 -1.16148 1.06997 C 0.37166 -1.16148 -1.06997 C 0.37166 0.18249 -1.38977 C -0.69187 1.0042 -1.06996 H -1.68638 0.59896 1.09616 H -0.6307 2.05649 1.27555 H 1.32452 0.65049 1.56765 H -0.55734 -1.70029 1.09594 H 1.24122 -1.75689 1.27658 H 1.24122 -1.75689 -1.27658 H -0.55734 -1.70029 -1.09594 H 1.32452 0.65049 -1.56765 H -0.6307 2.05649 -1.27555 H -1.68638 0.59896 -1.09616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.1399 3.3674 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0742 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(1,8) 1.0739 1.0869 1.0997 estimate D2E/DX2 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,9) 1.0764 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.1399 1.5482 3.3674 estimate D2E/DX2 ! ! R8 R(3,10) 1.0743 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(3,11) 1.0739 1.0997 1.0869 estimate D2E/DX2 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,12) 1.0739 1.0997 1.0869 estimate D2E/DX2 ! ! R12 R(4,13) 1.0743 1.098 1.0885 estimate D2E/DX2 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,14) 1.0764 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,15) 1.0739 1.0869 1.0997 estimate D2E/DX2 ! ! R16 R(6,16) 1.0742 1.0885 1.098 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3853 60.904 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.8604 121.6374 113.0377 estimate D2E/DX2 ! ! A3 A(2,1,8) 119.6456 121.88 112.9114 estimate D2E/DX2 ! ! A4 A(6,1,7) 91.398 112.077 112.9205 estimate D2E/DX2 ! ! A5 A(6,1,8) 101.0367 98.0668 111.4211 estimate D2E/DX2 ! ! A6 A(7,1,8) 114.6897 116.4819 106.655 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6709 125.2742 125.2742 estimate D2E/DX2 ! ! A8 A(1,2,9) 117.4608 118.9981 115.7236 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.4664 115.7236 118.9981 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3849 100.0 60.904 estimate D2E/DX2 ! ! A11 A(2,3,10) 118.8383 113.0377 121.6374 estimate D2E/DX2 ! ! A12 A(2,3,11) 119.6577 112.9114 121.88 estimate D2E/DX2 ! ! A13 A(4,3,10) 91.3855 112.9205 112.077 estimate D2E/DX2 ! ! A14 A(4,3,11) 101.0922 111.4211 98.0668 estimate D2E/DX2 ! ! A15 A(10,3,11) 114.6763 106.655 116.4819 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3849 100.0 60.904 estimate D2E/DX2 ! ! A17 A(3,4,12) 101.0922 111.4211 98.0668 estimate D2E/DX2 ! ! A18 A(3,4,13) 91.3855 112.9205 112.077 estimate D2E/DX2 ! ! A19 A(5,4,12) 119.6577 112.9114 121.88 estimate D2E/DX2 ! ! A20 A(5,4,13) 118.8383 113.0377 121.6374 estimate D2E/DX2 ! ! A21 A(12,4,13) 114.6763 106.655 116.4819 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6709 125.2742 125.2742 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.4664 115.7236 118.9981 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.4608 118.9981 115.7236 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3853 60.904 100.0 estimate D2E/DX2 ! ! A26 A(1,6,15) 101.0367 98.0668 111.4211 estimate D2E/DX2 ! ! A27 A(1,6,16) 91.398 112.077 112.9205 estimate D2E/DX2 ! ! A28 A(5,6,15) 119.6456 121.88 112.9114 estimate D2E/DX2 ! ! A29 A(5,6,16) 118.8604 121.6374 113.0377 estimate D2E/DX2 ! ! A30 A(15,6,16) 114.6897 116.4819 106.655 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -64.761 -98.6403 -118.6917 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 93.8861 80.5896 60.5607 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 34.4333 0.7032 1.6209 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -166.9196 179.9331 -179.1267 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -175.9751 -179.6074 122.8095 estimate D2E/DX2 ! ! D6 D(8,1,2,9) -17.3279 -0.3775 -57.9381 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -124.3634 -122.1125 -119.5922 estimate D2E/DX2 ! ! D9 D(2,1,6,16) 120.1397 114.966 120.3974 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1397 -114.966 -120.3974 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 115.4969 122.9215 120.0103 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 124.3634 122.1125 119.5922 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -115.4969 -122.9215 -120.0103 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 64.7608 118.6917 98.6403 estimate D2E/DX2 ! ! D17 D(1,2,3,10) -34.4111 -1.6209 -0.7032 estimate D2E/DX2 ! ! D18 D(1,2,3,11) 176.0496 -122.8095 179.6074 estimate D2E/DX2 ! ! D19 D(9,2,3,4) -93.8852 -60.5607 -80.5896 estimate D2E/DX2 ! ! D20 D(9,2,3,10) 166.9429 179.1267 -179.9331 estimate D2E/DX2 ! ! D21 D(9,2,3,11) 17.4036 57.9381 0.3775 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,12) 124.4001 119.5922 122.1125 estimate D2E/DX2 ! ! D24 D(2,3,4,13) -120.1131 -120.3974 -114.966 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 120.1131 120.3974 114.966 estimate D2E/DX2 ! ! D26 D(10,3,4,12) -115.4869 -120.0103 -122.9215 estimate D2E/DX2 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(11,3,4,5) -124.4001 -119.5922 -122.1125 estimate D2E/DX2 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(11,3,4,13) 115.4869 120.0103 122.9215 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -64.7608 -118.6917 -98.6403 estimate D2E/DX2 ! ! D32 D(3,4,5,14) 93.8852 60.5607 80.5896 estimate D2E/DX2 ! ! D33 D(12,4,5,6) -176.0496 122.8095 -179.6074 estimate D2E/DX2 ! ! D34 D(12,4,5,14) -17.4036 -57.9381 -0.3775 estimate D2E/DX2 ! ! D35 D(13,4,5,6) 34.4111 1.6209 0.7032 estimate D2E/DX2 ! ! D36 D(13,4,5,14) -166.9429 -179.1267 179.9331 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 64.761 98.6403 118.6917 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 175.9751 179.6074 -122.8095 estimate D2E/DX2 ! ! D39 D(4,5,6,16) -34.4333 -0.7032 -1.6209 estimate D2E/DX2 ! ! D40 D(14,5,6,1) -93.8861 -80.5896 -60.5607 estimate D2E/DX2 ! ! D41 D(14,5,6,15) 17.3279 0.3775 57.9381 estimate D2E/DX2 ! ! D42 D(14,5,6,16) 166.9196 -179.9331 179.1267 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691872 1.004197 1.069956 2 6 0 0.371658 0.182493 1.389773 3 6 0 0.371658 -1.161483 1.069966 4 6 0 0.371658 -1.161483 -1.069966 5 6 0 0.371658 0.182493 -1.389773 6 6 0 -0.691872 1.004197 -1.069956 7 1 0 -1.686376 0.598957 1.096164 8 1 0 -0.630700 2.056492 1.275548 9 1 0 1.324524 0.650488 1.567654 10 1 0 -0.557338 -1.700286 1.095941 11 1 0 1.241223 -1.756888 1.276579 12 1 0 1.241223 -1.756888 -1.276579 13 1 0 -0.557338 -1.700286 -1.095941 14 1 0 1.324524 0.650488 -1.567654 15 1 0 -0.630700 2.056492 -1.275548 16 1 0 -1.686376 0.598957 -1.096164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381512 0.000000 3 C 2.412730 1.381502 0.000000 4 C 3.224986 2.802960 2.139932 0.000000 5 C 2.802956 2.779546 2.802960 1.381502 0.000000 6 C 2.139912 2.802956 3.224986 2.412730 1.381512 7 H 1.074218 2.120177 2.708383 3.467964 3.254048 8 H 1.073934 2.128295 3.376736 4.106278 3.408890 9 H 2.106814 1.076390 2.106866 3.338897 3.142188 10 H 2.707952 2.119959 1.074252 2.417539 3.253715 11 H 3.376854 2.128416 1.073936 2.572338 3.409806 12 H 4.106906 3.409806 2.572338 1.073936 2.128416 13 H 3.467483 3.253715 2.417539 1.074252 2.119959 14 H 3.338855 3.142188 3.338897 2.106866 1.076390 15 H 2.571470 3.408890 4.106278 3.376736 2.128295 16 H 2.417712 3.254048 3.467964 2.708383 2.120177 6 7 8 9 10 6 C 0.000000 7 H 2.417712 0.000000 8 H 2.571470 1.808601 0.000000 9 H 3.338855 3.048028 2.425917 0.000000 10 H 3.467483 2.561493 3.761784 3.047959 0.000000 11 H 4.106906 3.762099 4.248054 2.426339 1.808495 12 H 3.376854 4.444182 4.955736 3.727205 2.977730 13 H 2.707952 3.371434 4.443278 4.020234 2.191882 14 H 2.106814 4.020460 3.726063 3.135308 4.020234 15 H 1.073934 2.977227 2.551096 3.726063 4.443278 16 H 1.074218 2.192328 2.977227 4.020460 3.371434 11 12 13 14 15 11 H 0.000000 12 H 2.553158 0.000000 13 H 2.977730 1.808495 0.000000 14 H 3.727205 2.426339 3.047959 0.000000 15 H 4.955736 4.248054 3.761784 2.425917 0.000000 16 H 4.444182 3.762099 2.561493 3.048028 1.808601 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691872 -1.004197 1.069956 2 6 0 -0.371658 -0.182493 1.389773 3 6 0 -0.371658 1.161483 1.069966 4 6 0 -0.371658 1.161483 -1.069966 5 6 0 -0.371658 -0.182493 -1.389773 6 6 0 0.691872 -1.004197 -1.069956 7 1 0 1.686376 -0.598957 1.096164 8 1 0 0.630700 -2.056492 1.275548 9 1 0 -1.324524 -0.650488 1.567654 10 1 0 0.557338 1.700286 1.095941 11 1 0 -1.241223 1.756888 1.276579 12 1 0 -1.241223 1.756888 -1.276579 13 1 0 0.557338 1.700286 -1.095941 14 1 0 -1.324524 -0.650488 -1.567654 15 1 0 0.630700 -2.056492 -1.275548 16 1 0 1.686376 -0.598957 -1.096164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348958 3.7587352 2.3802459 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300888424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802283 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0017 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56345 -0.54065 -0.52293 -0.50443 -0.48516 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29210 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35699 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59315 0.63301 0.84105 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00491 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09467 1.12984 1.16182 1.18654 Alpha virt. eigenvalues -- 1.25683 1.25790 1.31738 1.32588 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37365 1.40838 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46685 1.47399 1.61233 1.78582 Alpha virt. eigenvalues -- 1.84860 1.86662 1.97383 2.11083 2.63444 Alpha virt. eigenvalues -- 2.69594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342195 0.439282 -0.105835 -0.020013 -0.033002 0.081091 2 C 0.439282 5.281985 0.439209 -0.032995 -0.086038 -0.033002 3 C -0.105835 0.439209 5.342094 0.081208 -0.032995 -0.020013 4 C -0.020013 -0.032995 0.081208 5.342094 0.439209 -0.105835 5 C -0.033002 -0.086038 -0.032995 0.439209 5.281985 0.439282 6 C 0.081091 -0.033002 -0.020013 -0.105835 0.439282 5.342195 7 H 0.395202 -0.054284 0.000912 0.000331 -0.000076 -0.016280 8 H 0.392446 -0.044216 0.003246 0.000120 0.000419 -0.009505 9 H -0.043435 0.407741 -0.043426 0.000471 -0.000295 0.000475 10 H 0.000912 -0.054338 0.395198 -0.016301 -0.000075 0.000333 11 H 0.003245 -0.044186 0.392448 -0.009488 0.000416 0.000121 12 H 0.000121 0.000416 -0.009488 0.392448 -0.044186 0.003245 13 H 0.000333 -0.000075 -0.016301 0.395198 -0.054338 0.000912 14 H 0.000475 -0.000295 0.000471 -0.043426 0.407741 -0.043435 15 H -0.009505 0.000419 0.000120 0.003246 -0.044216 0.392446 16 H -0.016280 -0.000076 0.000331 0.000912 -0.054284 0.395202 7 8 9 10 11 12 1 C 0.395202 0.392446 -0.043435 0.000912 0.003245 0.000121 2 C -0.054284 -0.044216 0.407741 -0.054338 -0.044186 0.000416 3 C 0.000912 0.003246 -0.043426 0.395198 0.392448 -0.009488 4 C 0.000331 0.000120 0.000471 -0.016301 -0.009488 0.392448 5 C -0.000076 0.000419 -0.000295 -0.000075 0.000416 -0.044186 6 C -0.016280 -0.009505 0.000475 0.000333 0.000121 0.003245 7 H 0.477362 -0.023482 0.002371 0.001744 -0.000029 -0.000004 8 H -0.023482 0.468325 -0.002365 -0.000029 -0.000059 -0.000001 9 H 0.002371 -0.002365 0.469659 0.002373 -0.002365 -0.000007 10 H 0.001744 -0.000029 0.002373 0.477491 -0.023494 0.000227 11 H -0.000029 -0.000059 -0.002365 -0.023494 0.468323 -0.000080 12 H -0.000004 -0.000001 -0.000007 0.000227 -0.000080 0.468323 13 H -0.000069 -0.000004 -0.000006 -0.001578 0.000227 -0.023494 14 H -0.000006 -0.000007 0.000041 -0.000006 -0.000007 -0.002365 15 H 0.000226 -0.000082 -0.000007 -0.000004 -0.000001 -0.000059 16 H -0.001577 0.000226 -0.000006 -0.000069 -0.000004 -0.000029 13 14 15 16 1 C 0.000333 0.000475 -0.009505 -0.016280 2 C -0.000075 -0.000295 0.000419 -0.000076 3 C -0.016301 0.000471 0.000120 0.000331 4 C 0.395198 -0.043426 0.003246 0.000912 5 C -0.054338 0.407741 -0.044216 -0.054284 6 C 0.000912 -0.043435 0.392446 0.395202 7 H -0.000069 -0.000006 0.000226 -0.001577 8 H -0.000004 -0.000007 -0.000082 0.000226 9 H -0.000006 0.000041 -0.000007 -0.000006 10 H -0.001578 -0.000006 -0.000004 -0.000069 11 H 0.000227 -0.000007 -0.000001 -0.000004 12 H -0.023494 -0.002365 -0.000059 -0.000029 13 H 0.477491 0.002373 -0.000029 0.001744 14 H 0.002373 0.469659 -0.002365 0.002371 15 H -0.000029 -0.002365 0.468325 -0.023482 16 H 0.001744 0.002371 -0.023482 0.477362 Mulliken charges: 1 1 C -0.427231 2 C -0.219547 3 C -0.427180 4 C -0.427180 5 C -0.219547 6 C -0.427231 7 H 0.217659 8 H 0.214966 9 H 0.208781 10 H 0.217617 11 H 0.214934 12 H 0.214934 13 H 0.217617 14 H 0.208781 15 H 0.214966 16 H 0.217659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010765 3 C 0.005371 4 C 0.005371 5 C -0.010765 6 C 0.005394 Electronic spatial extent (au): = 587.7952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1425 Y= 0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7973 ZZ= -44.8224 XY= -0.1695 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8331 YY= 3.0960 ZZ= -5.9291 XY= -0.1695 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2843 YYY= -1.3944 ZZZ= 0.0000 XYY= -0.2881 XXY= 1.3867 XXZ= 0.0000 XZZ= -2.0267 YZZ= -0.9848 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5738 YYYY= -267.2362 ZZZZ= -435.1665 XXXY= 44.7606 XXXZ= 0.0000 YYYX= 41.7282 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2787 XXZZ= -83.8515 YYZZ= -108.6158 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.0156 N-N= 2.288300888424D+02 E-N=-9.960053910622D+02 KE= 2.312129330908D+02 Symmetry A' KE= 1.154362621889D+02 Symmetry A" KE= 1.157766709020D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000109457 -0.000005144 -0.000023786 2 6 -0.000080460 -0.000012544 0.000060801 3 6 -0.000024262 0.000031581 0.000014167 4 6 -0.000024262 0.000031581 -0.000014167 5 6 -0.000080460 -0.000012544 -0.000060801 6 6 0.000109457 -0.000005144 0.000023786 7 1 -0.000010244 -0.000014721 -0.000002307 8 1 -0.000002189 -0.000012473 0.000050264 9 1 -0.000012979 -0.000011790 -0.000046420 10 1 0.000000789 -0.000005114 0.000000228 11 1 0.000019887 0.000030205 -0.000010970 12 1 0.000019887 0.000030205 0.000010970 13 1 0.000000789 -0.000005114 -0.000000228 14 1 -0.000012979 -0.000011790 0.000046420 15 1 -0.000002189 -0.000012473 -0.000050264 16 1 -0.000010244 -0.000014721 0.000002307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109457 RMS 0.000036297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089654 RMS 0.000022096 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00676 0.01524 0.02412 0.02454 0.03765 Eigenvalues --- 0.04413 0.05234 0.05552 0.05666 0.06399 Eigenvalues --- 0.06678 0.06694 0.06903 0.07051 0.07164 Eigenvalues --- 0.07407 0.07984 0.08250 0.08282 0.08318 Eigenvalues --- 0.08817 0.09995 0.11741 0.14976 0.15008 Eigenvalues --- 0.15962 0.19307 0.22146 0.36434 0.36434 Eigenvalues --- 0.36697 0.36698 0.36702 0.36702 0.36735 Eigenvalues --- 0.36737 0.36737 0.36737 0.43671 0.46378 Eigenvalues --- 0.47888 0.488281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D15 D11 D30 1 0.22182 0.22180 0.21795 0.21795 0.21791 D26 D14 D29 D10 D9 1 0.21791 0.21408 0.21402 0.21224 0.21224 QST in optimization variable space. Eigenvectors 1 and 15 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05303 -0.05303 0.00000 0.07164 2 R2 -0.58318 0.58318 0.00000 0.01524 3 R3 0.00300 -0.00300 -0.00002 0.02412 4 R4 0.00408 -0.00408 0.00000 0.02454 5 R5 -0.05304 0.05304 0.00002 0.03765 6 R6 0.00000 0.00000 0.00000 0.04413 7 R7 0.58305 -0.58305 -0.00003 0.05234 8 R8 -0.00301 0.00301 0.00000 0.05552 9 R9 -0.00409 0.00409 0.00000 0.05666 10 R10 -0.05304 0.05304 0.00000 0.06399 11 R11 -0.00409 0.00409 0.00000 0.06678 12 R12 -0.00301 0.00301 0.00001 0.06694 13 R13 0.05303 -0.05303 0.00000 0.06903 14 R14 0.00000 0.00000 -0.00003 0.07051 15 R15 0.00408 -0.00408 0.00000 0.00676 16 R16 0.00300 -0.00300 0.00000 0.07407 17 A1 0.11001 -0.11001 0.00000 0.07984 18 A2 -0.01435 0.01435 0.00001 0.08250 19 A3 -0.04444 0.04444 0.00002 0.08282 20 A4 -0.00006 0.00006 0.00000 0.08318 21 A5 0.04288 -0.04288 0.00000 0.08817 22 A6 -0.02091 0.02091 -0.00001 0.09995 23 A7 -0.00001 0.00001 -0.00003 0.11741 24 A8 -0.00680 0.00680 0.00000 0.14976 25 A9 0.00680 -0.00680 0.00000 0.15008 26 A10 -0.10992 0.10992 0.00000 0.15962 27 A11 0.01436 -0.01436 0.00000 0.19307 28 A12 0.04454 -0.04454 0.00003 0.22146 29 A13 -0.00006 0.00006 -0.00002 0.36434 30 A14 -0.04286 0.04286 0.00000 0.36434 31 A15 0.02093 -0.02093 0.00000 0.36697 32 A16 -0.10992 0.10992 0.00000 0.36698 33 A17 -0.04286 0.04286 0.00001 0.36702 34 A18 -0.00006 0.00006 0.00000 0.36702 35 A19 0.04454 -0.04454 0.00000 0.36735 36 A20 0.01436 -0.01436 0.00000 0.36737 37 A21 0.02093 -0.02093 0.00000 0.36737 38 A22 -0.00001 0.00001 0.00000 0.36737 39 A23 0.00680 -0.00680 0.00000 0.43671 40 A24 -0.00680 0.00680 0.00000 0.46378 41 A25 0.11001 -0.11001 -0.00002 0.47888 42 A26 0.04288 -0.04288 -0.00007 0.48828 43 A27 -0.00006 0.00006 0.000001000.00000 44 A28 -0.04444 0.04444 0.000001000.00000 45 A29 -0.01435 0.01435 0.000001000.00000 46 A30 -0.02091 0.02091 0.000001000.00000 47 D1 -0.05543 0.05543 0.000001000.00000 48 D2 -0.05409 0.05409 0.000001000.00000 49 D3 0.00542 -0.00542 0.000001000.00000 50 D4 0.00676 -0.00676 0.000001000.00000 51 D5 -0.16498 0.16498 0.000001000.00000 52 D6 -0.16364 0.16364 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01297 0.01297 0.000001000.00000 55 D9 0.00335 -0.00335 0.000001000.00000 56 D10 -0.00335 0.00335 0.000001000.00000 57 D11 -0.01631 0.01631 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01297 -0.01297 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01631 -0.01631 0.000001000.00000 62 D16 -0.05559 0.05559 0.000001000.00000 63 D17 0.00527 -0.00527 0.000001000.00000 64 D18 -0.16509 0.16509 0.000001000.00000 65 D19 -0.05417 0.05417 0.000001000.00000 66 D20 0.00669 -0.00669 0.000001000.00000 67 D21 -0.16367 0.16367 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01300 0.01300 0.000001000.00000 70 D24 0.00331 -0.00331 0.000001000.00000 71 D25 -0.00331 0.00331 0.000001000.00000 72 D26 -0.01631 0.01631 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01300 -0.01300 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01631 -0.01631 0.000001000.00000 77 D31 0.05559 -0.05559 0.000001000.00000 78 D32 0.05417 -0.05417 0.000001000.00000 79 D33 0.16509 -0.16509 0.000001000.00000 80 D34 0.16367 -0.16367 0.000001000.00000 81 D35 -0.00527 0.00527 0.000001000.00000 82 D36 -0.00669 0.00669 0.000001000.00000 83 D37 0.05543 -0.05543 0.000001000.00000 84 D38 0.16498 -0.16498 0.000001000.00000 85 D39 -0.00542 0.00542 0.000001000.00000 86 D40 0.05409 -0.05409 0.000001000.00000 87 D41 0.16364 -0.16364 0.000001000.00000 88 D42 -0.00676 0.00676 0.000001000.00000 RFO step: Lambda0=7.164332626D-02 Lambda=-8.65368596D-08. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.03374579 RMS(Int)= 0.00056915 Iteration 2 RMS(Cart)= 0.00093635 RMS(Int)= 0.00025079 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00025079 ClnCor: largest displacement from symmetrization is 8.02D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61068 -0.00009 0.00000 -0.01825 -0.01825 2.59243 R2 4.04385 0.00004 0.00000 0.20066 0.20064 4.24449 R3 2.02998 0.00001 0.00000 -0.00103 -0.00103 2.02895 R4 2.02944 0.00000 0.00000 -0.00141 -0.00141 2.02804 R5 2.61066 -0.00006 0.00000 0.01825 0.01826 2.62892 R6 2.03408 -0.00002 0.00000 0.00000 0.00000 2.03408 R7 4.04389 0.00000 0.00000 -0.20061 -0.20060 3.84329 R8 2.03004 0.00000 0.00000 0.00104 0.00104 2.03108 R9 2.02945 0.00000 0.00000 0.00141 0.00141 2.03085 R10 2.61066 -0.00006 0.00000 0.01825 0.01826 2.62892 R11 2.02945 0.00000 0.00000 0.00141 0.00141 2.03085 R12 2.03004 0.00000 0.00000 0.00104 0.00104 2.03108 R13 2.61068 -0.00009 0.00000 -0.01825 -0.01825 2.59243 R14 2.03408 -0.00002 0.00000 0.00000 0.00000 2.03408 R15 2.02944 0.00000 0.00000 -0.00141 -0.00141 2.02804 R16 2.02998 0.00001 0.00000 -0.00103 -0.00103 2.02895 A1 1.80441 0.00000 0.00000 -0.03785 -0.03786 1.76656 A2 2.07451 0.00000 0.00000 0.00494 0.00446 2.07896 A3 2.08821 -0.00001 0.00000 0.01529 0.01448 2.10269 A4 1.59520 0.00000 0.00000 0.00002 0.00011 1.59530 A5 1.76342 0.00004 0.00000 -0.01475 -0.01458 1.74884 A6 2.00171 0.00000 0.00000 0.00719 0.00686 2.00858 A7 2.12356 0.00003 0.00000 0.00000 0.00000 2.12355 A8 2.05008 -0.00002 0.00000 0.00234 0.00234 2.05242 A9 2.05017 -0.00002 0.00000 -0.00234 -0.00234 2.04784 A10 1.80441 0.00000 0.00000 0.03782 0.03783 1.84224 A11 2.07412 0.00001 0.00000 -0.00494 -0.00542 2.06870 A12 2.08842 -0.00002 0.00000 -0.01533 -0.01613 2.07229 A13 1.59498 0.00000 0.00000 0.00002 0.00012 1.59509 A14 1.76439 0.00000 0.00000 0.01475 0.01488 1.77927 A15 2.00148 0.00001 0.00000 -0.00720 -0.00754 1.99393 A16 1.80441 0.00000 0.00000 0.03782 0.03783 1.84224 A17 1.76439 0.00000 0.00000 0.01475 0.01488 1.77927 A18 1.59498 0.00000 0.00000 0.00002 0.00012 1.59509 A19 2.08842 -0.00002 0.00000 -0.01533 -0.01613 2.07229 A20 2.07412 0.00001 0.00000 -0.00494 -0.00542 2.06870 A21 2.00148 0.00001 0.00000 -0.00720 -0.00754 1.99393 A22 2.12356 0.00003 0.00000 0.00000 0.00000 2.12355 A23 2.05017 -0.00002 0.00000 -0.00234 -0.00234 2.04784 A24 2.05008 -0.00002 0.00000 0.00234 0.00234 2.05242 A25 1.80441 0.00000 0.00000 -0.03785 -0.03786 1.76656 A26 1.76342 0.00004 0.00000 -0.01475 -0.01458 1.74884 A27 1.59520 0.00000 0.00000 0.00002 0.00011 1.59530 A28 2.08821 -0.00001 0.00000 0.01529 0.01448 2.10269 A29 2.07451 0.00000 0.00000 0.00494 0.00446 2.07896 A30 2.00171 0.00000 0.00000 0.00719 0.00686 2.00858 D1 -1.13029 0.00002 0.00000 0.01907 0.01900 -1.11129 D2 1.63862 -0.00001 0.00000 0.01861 0.01853 1.65715 D3 0.60097 0.00001 0.00000 -0.00186 -0.00198 0.59899 D4 -2.91330 -0.00001 0.00000 -0.00233 -0.00245 -2.91574 D5 -3.07134 -0.00002 0.00000 0.05677 0.05699 -3.01436 D6 -0.30243 -0.00004 0.00000 0.05630 0.05652 -0.24591 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17055 0.00000 0.00000 0.00446 0.00413 -2.16642 D9 2.09683 -0.00001 0.00000 -0.00115 -0.00121 2.09562 D10 -2.09683 0.00001 0.00000 0.00115 0.00121 -2.09562 D11 2.01580 0.00001 0.00000 0.00561 0.00534 2.02114 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17055 0.00000 0.00000 -0.00446 -0.00413 2.16642 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 -0.00561 -0.00534 -2.02114 D16 1.13029 -0.00001 0.00000 0.01913 0.01923 1.14952 D17 -0.60059 -0.00001 0.00000 -0.00182 -0.00166 -0.60225 D18 3.07264 -0.00002 0.00000 0.05680 0.05655 3.12920 D19 -1.63861 0.00001 0.00000 0.01864 0.01875 -1.61986 D20 2.91370 0.00001 0.00000 -0.00230 -0.00215 2.91155 D21 0.30375 0.00000 0.00000 0.05632 0.05607 0.35982 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17119 -0.00002 0.00000 0.00447 0.00481 2.17600 D24 -2.09637 -0.00001 0.00000 -0.00114 -0.00109 -2.09746 D25 2.09637 0.00001 0.00000 0.00114 0.00109 2.09746 D26 -2.01563 -0.00001 0.00000 0.00561 0.00590 -2.00973 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17119 0.00002 0.00000 -0.00447 -0.00481 -2.17600 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01563 0.00001 0.00000 -0.00561 -0.00590 2.00973 D31 -1.13029 0.00001 0.00000 -0.01913 -0.01923 -1.14952 D32 1.63861 -0.00001 0.00000 -0.01864 -0.01875 1.61986 D33 -3.07264 0.00002 0.00000 -0.05680 -0.05655 -3.12920 D34 -0.30375 0.00000 0.00000 -0.05632 -0.05607 -0.35982 D35 0.60059 0.00001 0.00000 0.00182 0.00166 0.60225 D36 -2.91370 -0.00001 0.00000 0.00230 0.00215 -2.91155 D37 1.13029 -0.00002 0.00000 -0.01907 -0.01900 1.11129 D38 3.07134 0.00002 0.00000 -0.05677 -0.05699 3.01436 D39 -0.60097 -0.00001 0.00000 0.00186 0.00198 -0.59899 D40 -1.63862 0.00001 0.00000 -0.01861 -0.01853 -1.65715 D41 0.30243 0.00004 0.00000 -0.05630 -0.05652 0.24591 D42 2.91330 0.00001 0.00000 0.00233 0.00245 2.91574 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.100514 0.001800 NO RMS Displacement 0.033873 0.001200 NO Predicted change in Energy= 4.241293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694091 1.003505 1.123043 2 6 0 0.371951 0.182325 1.389887 3 6 0 0.372872 -1.157900 1.016890 4 6 0 0.372872 -1.157900 -1.016890 5 6 0 0.371951 0.182325 -1.389887 6 6 0 -0.694091 1.003505 -1.123043 7 1 0 -1.687004 0.595827 1.149354 8 1 0 -0.629968 2.057783 1.313110 9 1 0 1.326700 0.646539 1.567578 10 1 0 -0.555636 -1.698627 1.043003 11 1 0 1.237953 -1.755483 1.239312 12 1 0 1.237953 -1.755483 -1.239312 13 1 0 -0.555636 -1.698627 -1.043003 14 1 0 1.326700 0.646539 -1.567578 15 1 0 -0.629968 2.057783 -1.313110 16 1 0 -1.687004 0.595827 -1.149354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371855 0.000000 3 C 2.412748 1.391162 0.000000 4 C 3.223260 2.754775 2.033781 0.000000 5 C 2.850544 2.779775 2.754775 1.391162 0.000000 6 C 2.246087 2.850544 3.223260 2.412748 1.371855 7 H 1.073671 2.113796 2.708542 3.465727 3.295152 8 H 1.073191 2.127693 3.381428 4.095755 3.439095 9 H 2.099674 1.076390 2.114012 3.293215 3.142235 10 H 2.706861 2.125730 1.074800 2.323289 3.212064 11 H 3.370212 2.127847 1.074681 2.489160 3.379016 12 H 4.114065 3.379016 2.489160 1.074681 2.127847 13 H 3.465898 3.212064 2.323289 1.074800 2.125730 14 H 3.383853 3.142235 3.293215 2.114012 1.076390 15 H 2.655269 3.439095 4.095755 3.381428 2.127693 16 H 2.513139 3.295152 3.465727 2.708542 2.113796 6 7 8 9 10 6 C 0.000000 7 H 2.513139 0.000000 8 H 2.655269 1.811479 0.000000 9 H 3.383853 3.043008 2.425884 0.000000 10 H 3.465898 2.560435 3.766842 3.052568 0.000000 11 H 4.114065 3.753948 4.246831 2.425973 1.805195 12 H 3.370212 4.448568 4.954289 3.695432 2.903301 13 H 2.706861 3.369116 4.434795 3.982226 2.086006 14 H 2.099674 4.057918 3.757462 3.135155 3.982226 15 H 1.073191 3.052600 2.626219 3.757462 4.434795 16 H 1.073671 2.298708 3.052600 4.057918 3.369116 11 12 13 14 15 11 H 0.000000 12 H 2.478625 0.000000 13 H 2.903301 1.805195 0.000000 14 H 3.695432 2.425973 3.052568 0.000000 15 H 4.954289 4.246831 3.766842 2.425884 0.000000 16 H 4.448568 3.753948 2.560435 3.043008 1.811479 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371047 -1.161768 1.123043 2 6 0 -0.371047 0.183884 1.389887 3 6 0 0.690132 1.002483 1.016890 4 6 0 0.690132 1.002483 -1.016890 5 6 0 -0.371047 0.183884 -1.389887 6 6 0 -0.371047 -1.161768 -1.123043 7 1 0 0.557842 -1.699581 1.149354 8 1 0 -1.245389 -1.754339 1.313110 9 1 0 -1.321436 0.656963 1.567578 10 1 0 1.685121 0.596885 1.043003 11 1 0 0.635632 2.052482 1.239312 12 1 0 0.635632 2.052482 -1.239312 13 1 0 1.685121 0.596885 -1.043003 14 1 0 -1.321436 0.656963 -1.567578 15 1 0 -1.245389 -1.754339 -1.313110 16 1 0 0.557842 -1.699581 -1.149354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417560 3.7542390 2.3802949 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9179590819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_boat_TS_QST3_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897447 0.000000 0.000000 0.441122 Ang= 52.35 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.605145567 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.008736649 -0.007983317 0.018043609 2 6 -0.009607859 0.020752141 0.000207501 3 6 0.001226496 -0.012765629 -0.019265868 4 6 0.001226496 -0.012765629 0.019265868 5 6 -0.009607859 0.020752141 -0.000207501 6 6 0.008736649 -0.007983317 -0.018043609 7 1 -0.000569468 0.000099278 -0.005752001 8 1 0.000552462 0.000234773 -0.000484492 9 1 0.000103858 -0.000146692 -0.000136848 10 1 0.000148532 0.000284019 0.006809307 11 1 -0.000590670 -0.000474573 0.001254373 12 1 -0.000590670 -0.000474573 -0.001254373 13 1 0.000148532 0.000284019 -0.006809307 14 1 0.000103858 -0.000146692 0.000136848 15 1 0.000552462 0.000234773 0.000484492 16 1 -0.000569468 0.000099278 0.005752001 ------------------------------------------------------------------- Cartesian Forces: Max 0.020752141 RMS 0.008182709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013557346 RMS 0.003340960 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.03787 0.00675 0.01523 0.02385 0.02454 Eigenvalues --- 0.03661 0.04405 0.04705 0.05543 0.05697 Eigenvalues --- 0.06339 0.06656 0.06682 0.06913 0.07028 Eigenvalues --- 0.07387 0.08008 0.08043 0.08333 0.08418 Eigenvalues --- 0.08906 0.09755 0.11821 0.14975 0.15009 Eigenvalues --- 0.15965 0.19323 0.22119 0.36434 0.36434 Eigenvalues --- 0.36696 0.36698 0.36702 0.36702 0.36732 Eigenvalues --- 0.36737 0.36737 0.36737 0.43181 0.43674 Eigenvalues --- 0.46381 0.488201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D33 D18 D21 1 0.60339 -0.55476 -0.18598 0.18598 0.16997 D34 D41 D6 D5 D38 1 -0.16997 -0.15522 0.15522 0.14195 -0.14195 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05006 -0.05006 0.01316 -0.03787 2 R2 -0.60339 0.60339 0.00000 0.00675 3 R3 0.00153 -0.00153 0.00000 0.01523 4 R4 0.00258 -0.00258 -0.00083 0.02385 5 R5 -0.05540 0.05540 0.00000 0.02454 6 R6 -0.00118 0.00118 -0.00197 0.03661 7 R7 0.55476 -0.55476 0.00000 0.04405 8 R8 -0.00444 0.00444 -0.00490 0.04705 9 R9 -0.00554 0.00554 0.00000 0.05543 10 R10 -0.05540 0.05540 -0.00127 0.05697 11 R11 -0.00554 0.00554 0.00000 0.06339 12 R12 -0.00444 0.00444 0.00000 0.06656 13 R13 0.05006 -0.05006 -0.00036 0.06682 14 R14 -0.00118 0.00118 0.00000 0.06913 15 R15 0.00258 -0.00258 0.00242 0.07028 16 R16 0.00153 -0.00153 0.00023 0.07387 17 A1 0.12495 -0.12495 0.00000 0.08008 18 A2 -0.01004 0.01004 -0.00243 0.08043 19 A3 -0.04062 0.04062 0.00000 0.08333 20 A4 -0.01547 0.01547 -0.00279 0.08418 21 A5 0.03959 -0.03959 0.00000 0.08906 22 A6 -0.01906 0.01906 -0.00279 0.09755 23 A7 -0.00291 0.00291 0.00107 0.11821 24 A8 -0.00781 0.00781 0.00079 0.14975 25 A9 0.00592 -0.00592 0.00000 0.15009 26 A10 -0.09348 0.09348 0.00000 0.15965 27 A11 0.01876 -0.01876 0.00000 0.19323 28 A12 0.04719 -0.04719 0.00050 0.22119 29 A13 -0.01593 0.01593 -0.00002 0.36434 30 A14 -0.04526 0.04526 0.00000 0.36434 31 A15 0.02285 -0.02285 -0.00008 0.36696 32 A16 -0.09348 0.09348 0.00000 0.36698 33 A17 -0.04526 0.04526 0.00021 0.36702 34 A18 -0.01593 0.01593 0.00000 0.36702 35 A19 0.04719 -0.04719 0.00010 0.36732 36 A20 0.01876 -0.01876 0.00000 0.36737 37 A21 0.02285 -0.02285 0.00009 0.36737 38 A22 -0.00291 0.00291 0.00000 0.36737 39 A23 0.00592 -0.00592 0.01193 0.43181 40 A24 -0.00781 0.00781 0.00000 0.43674 41 A25 0.12495 -0.12495 0.00000 0.46381 42 A26 0.03959 -0.03959 0.00022 0.48820 43 A27 -0.01547 0.01547 0.000001000.00000 44 A28 -0.04062 0.04062 0.000001000.00000 45 A29 -0.01004 0.01004 0.000001000.00000 46 A30 -0.01906 0.01906 0.000001000.00000 47 D1 -0.02364 0.02364 0.000001000.00000 48 D2 -0.03690 0.03690 0.000001000.00000 49 D3 0.02909 -0.02909 0.000001000.00000 50 D4 0.01583 -0.01583 0.000001000.00000 51 D5 -0.14195 0.14195 0.000001000.00000 52 D6 -0.15522 0.15522 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01446 0.01446 0.000001000.00000 55 D9 0.00379 -0.00379 0.000001000.00000 56 D10 -0.00379 0.00379 0.000001000.00000 57 D11 -0.01824 0.01824 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01446 -0.01446 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01824 -0.01824 0.000001000.00000 62 D16 -0.08725 0.08725 0.000001000.00000 63 D17 -0.01887 0.01887 0.000001000.00000 64 D18 -0.18598 0.18598 0.000001000.00000 65 D19 -0.07124 0.07124 0.000001000.00000 66 D20 -0.00286 0.00286 0.000001000.00000 67 D21 -0.16997 0.16997 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01060 0.01060 0.000001000.00000 70 D24 0.00331 -0.00331 0.000001000.00000 71 D25 -0.00331 0.00331 0.000001000.00000 72 D26 -0.01392 0.01392 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01060 -0.01060 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01392 -0.01392 0.000001000.00000 77 D31 0.08725 -0.08725 0.000001000.00000 78 D32 0.07124 -0.07124 0.000001000.00000 79 D33 0.18598 -0.18598 0.000001000.00000 80 D34 0.16997 -0.16997 0.000001000.00000 81 D35 0.01887 -0.01887 0.000001000.00000 82 D36 0.00286 -0.00286 0.000001000.00000 83 D37 0.02364 -0.02364 0.000001000.00000 84 D38 0.14195 -0.14195 0.000001000.00000 85 D39 -0.02909 0.02909 0.000001000.00000 86 D40 0.03690 -0.03690 0.000001000.00000 87 D41 0.15522 -0.15522 0.000001000.00000 88 D42 -0.01583 0.01583 0.000001000.00000 RFO step: Lambda0=4.124725665D-03 Lambda=-1.32390237D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03946355 RMS(Int)= 0.00062084 Iteration 2 RMS(Cart)= 0.00093098 RMS(Int)= 0.00025774 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00025774 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59243 -0.01212 0.00000 -0.00091 -0.00092 2.59151 R2 4.24449 0.00787 0.00000 -0.18072 -0.18078 4.06371 R3 2.02895 0.00035 0.00000 0.00095 0.00095 2.02990 R4 2.02804 0.00018 0.00000 0.00098 0.00098 2.02902 R5 2.62892 0.01356 0.00000 0.00099 0.00100 2.62992 R6 2.03408 0.00001 0.00000 -0.00040 -0.00040 2.03368 R7 3.84329 -0.00719 0.00000 0.16132 0.16138 4.00467 R8 2.03108 -0.00011 0.00000 -0.00158 -0.00158 2.02950 R9 2.03085 0.00005 0.00000 -0.00165 -0.00165 2.02921 R10 2.62892 0.01356 0.00000 0.00099 0.00100 2.62992 R11 2.03085 0.00005 0.00000 -0.00165 -0.00165 2.02921 R12 2.03108 -0.00011 0.00000 -0.00158 -0.00158 2.02950 R13 2.59243 -0.01212 0.00000 -0.00091 -0.00092 2.59151 R14 2.03408 0.00001 0.00000 -0.00040 -0.00040 2.03368 R15 2.02804 0.00018 0.00000 0.00098 0.00098 2.02902 R16 2.02895 0.00035 0.00000 0.00095 0.00095 2.02990 A1 1.76656 -0.00066 0.00000 0.04039 0.04037 1.80692 A2 2.07896 0.00169 0.00000 0.00418 0.00449 2.08345 A3 2.10269 -0.00026 0.00000 -0.01118 -0.01207 2.09061 A4 1.59530 -0.00306 0.00000 -0.03544 -0.03547 1.55983 A5 1.74884 -0.00006 0.00000 0.02090 0.02094 1.76978 A6 2.00858 0.00029 0.00000 -0.00592 -0.00579 2.00279 A7 2.12355 0.00050 0.00000 0.00144 0.00146 2.12501 A8 2.05242 -0.00056 0.00000 -0.00240 -0.00236 2.05006 A9 2.04784 0.00017 0.00000 -0.00037 -0.00043 2.04741 A10 1.84224 -0.00006 0.00000 -0.02714 -0.02727 1.81496 A11 2.06870 -0.00231 0.00000 -0.00324 -0.00304 2.06566 A12 2.07229 0.00016 0.00000 0.01034 0.00977 2.08207 A13 1.59509 0.00448 0.00000 0.03020 0.03041 1.62551 A14 1.77927 0.00039 0.00000 -0.02151 -0.02161 1.75766 A15 1.99393 -0.00054 0.00000 0.00455 0.00469 1.99862 A16 1.84224 -0.00006 0.00000 -0.02714 -0.02727 1.81496 A17 1.77927 0.00039 0.00000 -0.02151 -0.02161 1.75766 A18 1.59509 0.00448 0.00000 0.03020 0.03041 1.62551 A19 2.07229 0.00016 0.00000 0.01034 0.00977 2.08207 A20 2.06870 -0.00231 0.00000 -0.00324 -0.00304 2.06566 A21 1.99393 -0.00054 0.00000 0.00455 0.00469 1.99862 A22 2.12355 0.00050 0.00000 0.00144 0.00146 2.12501 A23 2.04784 0.00017 0.00000 -0.00037 -0.00043 2.04741 A24 2.05242 -0.00056 0.00000 -0.00240 -0.00236 2.05006 A25 1.76656 -0.00066 0.00000 0.04039 0.04037 1.80692 A26 1.74884 -0.00006 0.00000 0.02090 0.02094 1.76978 A27 1.59530 -0.00306 0.00000 -0.03544 -0.03547 1.55983 A28 2.10269 -0.00026 0.00000 -0.01118 -0.01207 2.09061 A29 2.07896 0.00169 0.00000 0.00418 0.00449 2.08345 A30 2.00858 0.00029 0.00000 -0.00592 -0.00579 2.00279 D1 -1.11129 -0.00033 0.00000 -0.00242 -0.00241 -1.11371 D2 1.65715 0.00002 0.00000 -0.00655 -0.00654 1.65062 D3 0.59899 -0.00385 0.00000 -0.01917 -0.01910 0.57989 D4 -2.91574 -0.00350 0.00000 -0.02329 -0.02323 -2.93897 D5 -3.01436 0.00031 0.00000 -0.05145 -0.05127 -3.06563 D6 -0.24591 0.00066 0.00000 -0.05558 -0.05540 -0.30131 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16642 0.00054 0.00000 -0.00971 -0.01052 -2.17694 D9 2.09562 0.00090 0.00000 0.00146 0.00095 2.09657 D10 -2.09562 -0.00090 0.00000 -0.00146 -0.00095 -2.09657 D11 2.02114 -0.00036 0.00000 -0.01117 -0.01147 2.00967 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.16642 -0.00054 0.00000 0.00971 0.01052 2.17694 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02114 0.00036 0.00000 0.01117 0.01147 -2.00967 D16 1.14952 0.00062 0.00000 -0.03206 -0.03179 1.11773 D17 -0.60225 -0.00384 0.00000 -0.05069 -0.05063 -0.65288 D18 3.12920 0.00116 0.00000 -0.07311 -0.07315 3.05605 D19 -1.61986 0.00042 0.00000 -0.02753 -0.02728 -1.64714 D20 2.91155 -0.00404 0.00000 -0.04617 -0.04611 2.86544 D21 0.35982 0.00097 0.00000 -0.06858 -0.06864 0.29118 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17600 0.00035 0.00000 -0.01094 -0.01048 2.16552 D24 -2.09746 0.00094 0.00000 -0.00157 -0.00134 -2.09879 D25 2.09746 -0.00094 0.00000 0.00157 0.00134 2.09879 D26 -2.00973 -0.00059 0.00000 -0.00937 -0.00914 -2.01887 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17600 -0.00035 0.00000 0.01094 0.01048 -2.16552 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00973 0.00059 0.00000 0.00937 0.00914 2.01887 D31 -1.14952 -0.00062 0.00000 0.03206 0.03179 -1.11773 D32 1.61986 -0.00042 0.00000 0.02753 0.02728 1.64714 D33 -3.12920 -0.00116 0.00000 0.07311 0.07315 -3.05605 D34 -0.35982 -0.00097 0.00000 0.06858 0.06864 -0.29118 D35 0.60225 0.00384 0.00000 0.05069 0.05063 0.65288 D36 -2.91155 0.00404 0.00000 0.04617 0.04611 -2.86544 D37 1.11129 0.00033 0.00000 0.00242 0.00241 1.11371 D38 3.01436 -0.00031 0.00000 0.05145 0.05127 3.06563 D39 -0.59899 0.00385 0.00000 0.01917 0.01910 -0.57989 D40 -1.65715 -0.00002 0.00000 0.00655 0.00654 -1.65062 D41 0.24591 -0.00066 0.00000 0.05558 0.05540 0.30131 D42 2.91574 0.00350 0.00000 0.02329 0.02323 2.93897 Item Value Threshold Converged? Maximum Force 0.013557 0.000450 NO RMS Force 0.003341 0.000300 NO Maximum Displacement 0.162362 0.001800 NO RMS Displacement 0.039429 0.001200 NO Predicted change in Energy= 2.684570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686781 1.005282 1.075212 2 6 0 0.364545 0.185260 1.396027 3 6 0 0.369279 -1.165147 1.059589 4 6 0 0.369279 -1.165147 -1.059589 5 6 0 0.364545 0.185260 -1.396027 6 6 0 -0.686781 1.005282 -1.075212 7 1 0 -1.683230 0.604281 1.063436 8 1 0 -0.627579 2.056140 1.287455 9 1 0 1.316380 0.650046 1.586149 10 1 0 -0.555143 -1.708652 1.118318 11 1 0 1.245304 -1.753239 1.259080 12 1 0 1.245304 -1.753239 -1.259080 13 1 0 -0.555143 -1.708652 -1.118318 14 1 0 1.316380 0.650046 -1.586149 15 1 0 -0.627579 2.056140 -1.287455 16 1 0 -1.683230 0.604281 -1.063436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371366 0.000000 3 C 2.413767 1.391694 0.000000 4 C 3.222329 2.802441 2.119178 0.000000 5 C 2.807979 2.792054 2.802441 1.391694 0.000000 6 C 2.150424 2.807979 3.222329 2.413767 1.371366 7 H 1.074174 2.116501 2.709923 3.442514 3.227680 8 H 1.073711 2.120446 3.379695 4.108410 3.418418 9 H 2.097595 1.076179 2.114046 3.345423 3.164710 10 H 2.717466 2.123641 1.073966 2.427598 3.279430 11 H 3.372862 2.133604 1.073810 2.547449 3.403396 12 H 4.097720 3.403396 2.547449 1.073810 2.133604 13 H 3.492039 3.279430 2.427598 1.073966 2.123641 14 H 3.349879 3.164710 3.345423 2.114046 1.076179 15 H 2.586504 3.418418 4.108410 3.379695 2.120446 16 H 2.393225 3.227680 3.442514 2.709923 2.116501 6 7 8 9 10 6 C 0.000000 7 H 2.393225 0.000000 8 H 2.586504 1.808999 0.000000 9 H 3.349879 3.045157 2.417704 0.000000 10 H 3.492039 2.573956 3.769285 3.047116 0.000000 11 H 4.097720 3.764636 4.244980 2.426479 1.806491 12 H 3.372862 4.419082 4.950141 3.725071 2.982552 13 H 2.717466 3.373764 4.468405 4.047245 2.236636 14 H 2.097595 4.002505 3.743485 3.172297 4.047245 15 H 1.073711 2.957868 2.574911 3.743485 4.468405 16 H 1.074174 2.126871 2.957868 4.002505 3.373764 11 12 13 14 15 11 H 0.000000 12 H 2.518160 0.000000 13 H 2.982552 1.806491 0.000000 14 H 3.725071 2.426479 3.047116 0.000000 15 H 4.950141 4.244980 3.769285 2.417704 0.000000 16 H 4.419082 3.764636 2.573956 3.045157 1.808999 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176880 -1.203984 1.075212 2 6 0 -0.409700 -0.006634 1.396027 3 6 0 0.176880 1.209732 1.059589 4 6 0 0.176880 1.209732 -1.059589 5 6 0 -0.409700 -0.006634 -1.396027 6 6 0 0.176880 -1.203984 -1.075212 7 1 0 1.248341 -1.279372 1.063436 8 1 0 -0.336132 -2.123020 1.287455 9 1 0 -1.468951 -0.008121 1.586149 10 1 0 1.245923 1.293997 1.118318 11 1 0 -0.353543 2.121830 1.259080 12 1 0 -0.353543 2.121830 -1.259080 13 1 0 1.245923 1.293997 -1.118318 14 1 0 -1.468951 -0.008121 -1.586149 15 1 0 -0.336132 -2.123020 -1.287455 16 1 0 1.248341 -1.279372 -1.063436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5377616 3.7575604 2.3769045 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8341853611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_boat_TS_QST3_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973688 0.000000 0.000000 -0.227885 Ang= -26.35 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602795466 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002442729 0.000793872 0.007991827 2 6 0.002106747 -0.001430691 -0.001179324 3 6 0.000110528 0.001063537 -0.007616752 4 6 0.000110528 0.001063537 0.007616752 5 6 0.002106747 -0.001430691 0.001179324 6 6 -0.002442729 0.000793872 -0.007991827 7 1 0.000540359 -0.000111564 0.000893364 8 1 0.000016982 0.000340280 -0.000790931 9 1 0.000292661 0.000014093 -0.000222611 10 1 -0.000490136 -0.000525260 -0.000790360 11 1 -0.000134412 -0.000144266 0.001400525 12 1 -0.000134412 -0.000144266 -0.001400525 13 1 -0.000490136 -0.000525260 0.000790360 14 1 0.000292661 0.000014093 0.000222611 15 1 0.000016982 0.000340280 0.000790931 16 1 0.000540359 -0.000111564 -0.000893364 ------------------------------------------------------------------- Cartesian Forces: Max 0.007991827 RMS 0.002437737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006369019 RMS 0.001134364 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.03659 0.00674 0.01183 0.01513 0.02456 Eigenvalues --- 0.02578 0.03896 0.04410 0.05539 0.05633 Eigenvalues --- 0.06385 0.06630 0.06676 0.06919 0.07319 Eigenvalues --- 0.07423 0.07997 0.08059 0.08310 0.08335 Eigenvalues --- 0.08859 0.09612 0.11755 0.14978 0.14994 Eigenvalues --- 0.16057 0.19367 0.22135 0.36434 0.36434 Eigenvalues --- 0.36686 0.36698 0.36699 0.36702 0.36732 Eigenvalues --- 0.36737 0.36737 0.36738 0.41142 0.43691 Eigenvalues --- 0.46413 0.488251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D33 D18 D21 1 0.58589 -0.58074 -0.16682 0.16682 0.16401 D34 D41 D6 D5 D38 1 -0.16401 -0.16278 0.16278 0.16268 -0.16268 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05261 -0.05261 0.00933 -0.03659 2 R2 -0.58589 0.58589 0.00000 0.00674 3 R3 0.00285 -0.00285 0.00027 0.01183 4 R4 0.00393 -0.00393 0.00000 0.01513 5 R5 -0.05316 0.05316 0.00000 0.02456 6 R6 -0.00012 0.00012 -0.00004 0.02578 7 R7 0.58074 -0.58074 -0.00052 0.03896 8 R8 -0.00316 0.00316 0.00000 0.04410 9 R9 -0.00424 0.00424 0.00000 0.05539 10 R10 -0.05316 0.05316 -0.00007 0.05633 11 R11 -0.00424 0.00424 0.00000 0.06385 12 R12 -0.00316 0.00316 0.00015 0.06630 13 R13 0.05261 -0.05261 0.00000 0.06676 14 R14 -0.00012 0.00012 0.00000 0.06919 15 R15 0.00393 -0.00393 0.00058 0.07319 16 R16 0.00285 -0.00285 -0.00109 0.07423 17 A1 0.11148 -0.11148 0.00000 0.07997 18 A2 -0.01129 0.01129 -0.00124 0.08059 19 A3 -0.04452 0.04452 -0.00014 0.08310 20 A4 -0.00224 0.00224 0.00000 0.08335 21 A5 0.04224 -0.04224 0.00000 0.08859 22 A6 -0.01928 0.01928 -0.00030 0.09612 23 A7 -0.00008 0.00008 0.00032 0.11755 24 A8 -0.00680 0.00680 0.00052 0.14978 25 A9 0.00641 -0.00641 0.00000 0.14994 26 A10 -0.10865 0.10865 0.00000 0.16057 27 A11 0.01775 -0.01775 0.00000 0.19367 28 A12 0.04535 -0.04535 0.00015 0.22135 29 A13 -0.00132 0.00132 0.00000 0.36434 30 A14 -0.04413 0.04413 0.00016 0.36434 31 A15 0.02272 -0.02272 -0.00047 0.36686 32 A16 -0.10865 0.10865 0.00000 0.36698 33 A17 -0.04413 0.04413 0.00014 0.36699 34 A18 -0.00132 0.00132 0.00000 0.36702 35 A19 0.04535 -0.04535 -0.00002 0.36732 36 A20 0.01775 -0.01775 0.00000 0.36737 37 A21 0.02272 -0.02272 0.00000 0.36737 38 A22 -0.00008 0.00008 0.00020 0.36738 39 A23 0.00641 -0.00641 -0.00131 0.41142 40 A24 -0.00680 0.00680 0.00000 0.43691 41 A25 0.11148 -0.11148 0.00000 0.46413 42 A26 0.04224 -0.04224 0.00076 0.48825 43 A27 -0.00224 0.00224 0.000001000.00000 44 A28 -0.04452 0.04452 0.000001000.00000 45 A29 -0.01129 0.01129 0.000001000.00000 46 A30 -0.01928 0.01928 0.000001000.00000 47 D1 -0.05209 0.05209 0.000001000.00000 48 D2 -0.05219 0.05219 0.000001000.00000 49 D3 0.00826 -0.00826 0.000001000.00000 50 D4 0.00816 -0.00816 0.000001000.00000 51 D5 -0.16268 0.16268 0.000001000.00000 52 D6 -0.16278 0.16278 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01489 0.01489 0.000001000.00000 55 D9 0.00184 -0.00184 0.000001000.00000 56 D10 -0.00184 0.00184 0.000001000.00000 57 D11 -0.01674 0.01674 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01489 -0.01489 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01674 -0.01674 0.000001000.00000 62 D16 -0.05808 0.05808 0.000001000.00000 63 D17 0.00235 -0.00235 0.000001000.00000 64 D18 -0.16682 0.16682 0.000001000.00000 65 D19 -0.05527 0.05527 0.000001000.00000 66 D20 0.00516 -0.00516 0.000001000.00000 67 D21 -0.16401 0.16401 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01194 0.01194 0.000001000.00000 70 D24 0.00443 -0.00443 0.000001000.00000 71 D25 -0.00443 0.00443 0.000001000.00000 72 D26 -0.01638 0.01638 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01194 -0.01194 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01638 -0.01638 0.000001000.00000 77 D31 0.05808 -0.05808 0.000001000.00000 78 D32 0.05527 -0.05527 0.000001000.00000 79 D33 0.16682 -0.16682 0.000001000.00000 80 D34 0.16401 -0.16401 0.000001000.00000 81 D35 -0.00235 0.00235 0.000001000.00000 82 D36 -0.00516 0.00516 0.000001000.00000 83 D37 0.05209 -0.05209 0.000001000.00000 84 D38 0.16268 -0.16268 0.000001000.00000 85 D39 -0.00826 0.00826 0.000001000.00000 86 D40 0.05219 -0.05219 0.000001000.00000 87 D41 0.16278 -0.16278 0.000001000.00000 88 D42 -0.00816 0.00816 0.000001000.00000 RFO step: Lambda0=2.240711395D-03 Lambda=-6.33644172D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02150331 RMS(Int)= 0.00029497 Iteration 2 RMS(Cart)= 0.00043177 RMS(Int)= 0.00015967 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015967 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59151 0.00158 0.00000 0.01674 0.01675 2.60826 R2 4.06371 0.00605 0.00000 -0.13801 -0.13799 3.92572 R3 2.02990 -0.00047 0.00000 0.00036 0.00036 2.03025 R4 2.02902 0.00018 0.00000 0.00118 0.00118 2.03020 R5 2.62992 -0.00023 0.00000 -0.01608 -0.01608 2.61384 R6 2.03368 0.00023 0.00000 0.00022 0.00022 2.03390 R7 4.00467 -0.00637 0.00000 0.13921 0.13919 4.14386 R8 2.02950 0.00064 0.00000 -0.00014 -0.00014 2.02936 R9 2.02921 0.00023 0.00000 -0.00079 -0.00079 2.02842 R10 2.62992 -0.00023 0.00000 -0.01608 -0.01608 2.61384 R11 2.02921 0.00023 0.00000 -0.00079 -0.00079 2.02842 R12 2.02950 0.00064 0.00000 -0.00014 -0.00014 2.02936 R13 2.59151 0.00158 0.00000 0.01674 0.01675 2.60826 R14 2.03368 0.00023 0.00000 0.00022 0.00022 2.03390 R15 2.02902 0.00018 0.00000 0.00118 0.00118 2.03020 R16 2.02990 -0.00047 0.00000 0.00036 0.00036 2.03025 A1 1.80692 -0.00160 0.00000 0.02349 0.02349 1.83042 A2 2.08345 -0.00039 0.00000 -0.00588 -0.00624 2.07721 A3 2.09061 0.00068 0.00000 -0.00965 -0.01008 2.08053 A4 1.55983 0.00100 0.00000 0.00810 0.00819 1.56802 A5 1.76978 0.00019 0.00000 0.01165 0.01170 1.78148 A6 2.00279 -0.00007 0.00000 -0.00572 -0.00600 1.99679 A7 2.12501 0.00006 0.00000 -0.00055 -0.00056 2.12445 A8 2.05006 0.00055 0.00000 -0.00026 -0.00027 2.04979 A9 2.04741 -0.00049 0.00000 0.00159 0.00160 2.04901 A10 1.81496 0.00102 0.00000 -0.02807 -0.02805 1.78691 A11 2.06566 0.00029 0.00000 0.00741 0.00701 2.07267 A12 2.08207 -0.00060 0.00000 0.01075 0.01025 2.09231 A13 1.62551 -0.00027 0.00000 -0.00596 -0.00589 1.61961 A14 1.75766 -0.00012 0.00000 -0.01103 -0.01093 1.74673 A15 1.99862 -0.00003 0.00000 0.00685 0.00657 2.00520 A16 1.81496 0.00102 0.00000 -0.02807 -0.02805 1.78691 A17 1.75766 -0.00012 0.00000 -0.01103 -0.01093 1.74673 A18 1.62551 -0.00027 0.00000 -0.00596 -0.00589 1.61961 A19 2.08207 -0.00060 0.00000 0.01075 0.01025 2.09231 A20 2.06566 0.00029 0.00000 0.00741 0.00701 2.07267 A21 1.99862 -0.00003 0.00000 0.00685 0.00657 2.00520 A22 2.12501 0.00006 0.00000 -0.00055 -0.00056 2.12445 A23 2.04741 -0.00049 0.00000 0.00159 0.00160 2.04901 A24 2.05006 0.00055 0.00000 -0.00026 -0.00027 2.04979 A25 1.80692 -0.00160 0.00000 0.02349 0.02349 1.83042 A26 1.76978 0.00019 0.00000 0.01165 0.01170 1.78148 A27 1.55983 0.00100 0.00000 0.00810 0.00819 1.56802 A28 2.09061 0.00068 0.00000 -0.00965 -0.01008 2.08053 A29 2.08345 -0.00039 0.00000 -0.00588 -0.00624 2.07721 A30 2.00279 -0.00007 0.00000 -0.00572 -0.00600 1.99679 D1 -1.11371 0.00007 0.00000 -0.01804 -0.01810 -1.13180 D2 1.65062 0.00033 0.00000 -0.01538 -0.01544 1.63517 D3 0.57989 0.00018 0.00000 0.00377 0.00365 0.58354 D4 -2.93897 0.00044 0.00000 0.00643 0.00630 -2.93267 D5 -3.06563 0.00065 0.00000 -0.04466 -0.04454 -3.11017 D6 -0.30131 0.00090 0.00000 -0.04200 -0.04188 -0.34319 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17694 -0.00017 0.00000 -0.00403 -0.00413 -2.18107 D9 2.09657 -0.00034 0.00000 -0.00091 -0.00088 2.09570 D10 -2.09657 0.00034 0.00000 0.00091 0.00088 -2.09570 D11 2.00967 0.00016 0.00000 -0.00313 -0.00325 2.00642 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17694 0.00017 0.00000 0.00403 0.00413 2.18107 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00967 -0.00016 0.00000 0.00313 0.00325 -2.00642 D16 1.11773 0.00124 0.00000 -0.00774 -0.00777 1.10996 D17 -0.65288 0.00085 0.00000 0.01354 0.01364 -0.63924 D18 3.05605 0.00151 0.00000 -0.03585 -0.03600 3.02005 D19 -1.64714 0.00077 0.00000 -0.01002 -0.01004 -1.65718 D20 2.86544 0.00038 0.00000 0.01126 0.01137 2.87681 D21 0.29118 0.00104 0.00000 -0.03812 -0.03827 0.25291 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16552 -0.00031 0.00000 -0.00400 -0.00385 2.16167 D24 -2.09879 -0.00043 0.00000 -0.00003 -0.00004 -2.09884 D25 2.09879 0.00043 0.00000 0.00003 0.00004 2.09884 D26 -2.01887 0.00011 0.00000 -0.00397 -0.00381 -2.02268 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16552 0.00031 0.00000 0.00400 0.00385 -2.16167 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01887 -0.00011 0.00000 0.00397 0.00381 2.02268 D31 -1.11773 -0.00124 0.00000 0.00774 0.00777 -1.10996 D32 1.64714 -0.00077 0.00000 0.01002 0.01004 1.65718 D33 -3.05605 -0.00151 0.00000 0.03585 0.03600 -3.02005 D34 -0.29118 -0.00104 0.00000 0.03812 0.03827 -0.25291 D35 0.65288 -0.00085 0.00000 -0.01354 -0.01364 0.63924 D36 -2.86544 -0.00038 0.00000 -0.01126 -0.01137 -2.87681 D37 1.11371 -0.00007 0.00000 0.01804 0.01810 1.13180 D38 3.06563 -0.00065 0.00000 0.04466 0.04454 3.11017 D39 -0.57989 -0.00018 0.00000 -0.00377 -0.00365 -0.58354 D40 -1.65062 -0.00033 0.00000 0.01538 0.01544 -1.63517 D41 0.30131 -0.00090 0.00000 0.04200 0.04188 0.34319 D42 2.93897 -0.00044 0.00000 -0.00643 -0.00630 2.93267 Item Value Threshold Converged? Maximum Force 0.006369 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.069595 0.001800 NO RMS Displacement 0.021517 0.001200 NO Predicted change in Energy= 7.268560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685320 1.005356 1.038702 2 6 0 0.366820 0.185300 1.393024 3 6 0 0.367770 -1.165708 1.096417 4 6 0 0.367770 -1.165708 -1.096417 5 6 0 0.366820 0.185300 -1.393024 6 6 0 -0.685320 1.005356 -1.038702 7 1 0 -1.681506 0.603035 1.035721 8 1 0 -0.630929 2.054527 1.263377 9 1 0 1.318482 0.652076 1.579756 10 1 0 -0.558367 -1.706784 1.148820 11 1 0 1.245827 -1.753832 1.284294 12 1 0 1.245827 -1.753832 -1.284294 13 1 0 -0.558367 -1.706784 -1.148820 14 1 0 1.318482 0.652076 -1.579756 15 1 0 -0.630929 2.054527 -1.263377 16 1 0 -1.681506 0.603035 -1.035721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380230 0.000000 3 C 2.413679 1.383184 0.000000 4 C 3.221994 2.832409 2.192834 0.000000 5 C 2.773586 2.786048 2.832409 1.383184 0.000000 6 C 2.077403 2.773586 3.221994 2.413679 1.380230 7 H 1.074364 2.120803 2.707705 3.445866 3.204519 8 H 1.074335 2.122810 3.375676 4.115330 3.397937 9 H 2.105414 1.076295 2.107560 3.371957 3.156100 10 H 2.717342 2.120280 1.073890 2.488289 3.301049 11 H 3.376798 2.131832 1.073393 2.604738 3.420660 12 H 4.091302 3.420660 2.604738 1.073393 2.131832 13 H 3.486700 3.301049 2.488289 1.073890 2.120280 14 H 3.316075 3.156100 3.371957 2.107560 1.076295 15 H 2.530471 3.397937 4.115330 3.375676 2.122810 16 H 2.336125 3.204519 3.445866 2.707705 2.120803 6 7 8 9 10 6 C 0.000000 7 H 2.336125 0.000000 8 H 2.530471 1.806203 0.000000 9 H 3.316075 3.049313 2.422224 0.000000 10 H 3.486700 2.570894 3.763755 3.045077 0.000000 11 H 4.091302 3.766416 4.245733 2.425072 1.809885 12 H 3.376798 4.416624 4.951408 3.741184 3.029418 13 H 2.717342 3.371784 4.468940 4.065946 2.297640 14 H 2.105414 3.980334 3.721623 3.159513 4.065946 15 H 1.074335 2.914857 2.526753 3.721623 4.468940 16 H 1.074364 2.071443 2.914857 3.980334 3.371784 11 12 13 14 15 11 H 0.000000 12 H 2.568587 0.000000 13 H 3.029418 1.809885 0.000000 14 H 3.741184 2.425072 3.045077 0.000000 15 H 4.951408 4.245733 3.763755 2.422224 0.000000 16 H 4.416624 3.766416 2.570894 3.049313 1.806203 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684140 -1.005894 1.038702 2 6 0 -0.367423 -0.185097 1.393024 3 6 0 -0.367423 1.165910 1.096417 4 6 0 -0.367423 1.165910 -1.096417 5 6 0 -0.367423 -0.185097 -1.393024 6 6 0 0.684140 -1.005894 -1.038702 7 1 0 1.680609 -0.604273 1.035721 8 1 0 0.629011 -2.055026 1.263377 9 1 0 -1.319413 -0.651205 1.579756 10 1 0 0.559094 1.706335 1.148820 11 1 0 -1.245066 1.754652 1.284294 12 1 0 -1.245066 1.754652 -1.284294 13 1 0 0.559094 1.706335 -1.148820 14 1 0 -1.319413 -0.651205 -1.579756 15 1 0 0.629011 -2.055026 -1.263377 16 1 0 1.680609 -0.604273 -1.035721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378462 3.7604024 2.3793918 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8859202822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_boat_TS_QST3_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974614 0.000000 0.000000 -0.223891 Ang= -25.88 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602192375 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007692939 0.006344337 -0.006410283 2 6 0.008076140 -0.015623298 -0.000204510 3 6 -0.000359539 0.009689313 0.007131837 4 6 -0.000359539 0.009689313 -0.007131837 5 6 0.008076140 -0.015623298 0.000204510 6 6 -0.007692939 0.006344337 0.006410283 7 1 0.000459360 -0.000255605 0.005315857 8 1 -0.000292708 0.000119013 -0.000179079 9 1 0.000105220 0.000198040 -0.000434319 10 1 -0.000428368 -0.000505067 -0.004552416 11 1 0.000132834 0.000033268 0.000670909 12 1 0.000132834 0.000033268 -0.000670909 13 1 -0.000428368 -0.000505067 0.004552416 14 1 0.000105220 0.000198040 0.000434319 15 1 -0.000292708 0.000119013 0.000179079 16 1 0.000459360 -0.000255605 -0.005315857 ------------------------------------------------------------------- Cartesian Forces: Max 0.015623298 RMS 0.005185274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009768946 RMS 0.002395226 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.04011 0.00675 0.01516 0.01555 0.02455 Eigenvalues --- 0.02508 0.03816 0.04410 0.05544 0.05651 Eigenvalues --- 0.06375 0.06638 0.06674 0.06917 0.07269 Eigenvalues --- 0.07464 0.07992 0.08022 0.08294 0.08368 Eigenvalues --- 0.08901 0.09589 0.11739 0.14989 0.15003 Eigenvalues --- 0.16026 0.19352 0.22124 0.36434 0.36434 Eigenvalues --- 0.36686 0.36698 0.36699 0.36702 0.36732 Eigenvalues --- 0.36737 0.36737 0.36737 0.41131 0.43678 Eigenvalues --- 0.46399 0.488131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D5 D38 D41 1 0.59656 -0.56784 -0.17733 0.17733 0.16730 D6 D21 D34 D33 D18 1 -0.16730 -0.15826 0.15826 0.15098 -0.15098 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05472 0.05472 0.00206 -0.04011 2 R2 -0.56784 -0.56784 0.00000 0.00675 3 R3 0.00385 0.00385 0.00000 0.01516 4 R4 0.00494 0.00494 0.00513 0.01555 5 R5 -0.05164 -0.05164 0.00000 0.02455 6 R6 0.00069 0.00069 0.00116 0.02508 7 R7 0.59656 0.59656 0.00011 0.03816 8 R8 -0.00215 -0.00215 0.00000 0.04410 9 R9 -0.00321 -0.00321 0.00000 0.05544 10 R10 -0.05164 -0.05164 -0.00051 0.05651 11 R11 -0.00321 -0.00321 0.00000 0.06375 12 R12 -0.00215 -0.00215 0.00040 0.06638 13 R13 0.05472 0.05472 0.00000 0.06674 14 R14 0.00069 0.00069 0.00000 0.06917 15 R15 0.00494 0.00494 0.00152 0.07269 16 R16 0.00385 0.00385 -0.00152 0.07464 17 A1 0.10034 0.10034 0.00000 0.07992 18 A2 -0.01521 -0.01521 0.00284 0.08022 19 A3 -0.04673 -0.04673 0.00000 0.08294 20 A4 0.00963 0.00963 -0.00256 0.08368 21 A5 0.04379 0.04379 0.00000 0.08901 22 A6 -0.02096 -0.02096 0.00045 0.09589 23 A7 0.00187 0.00187 0.00081 0.11739 24 A8 -0.00623 -0.00623 0.00101 0.14989 25 A9 0.00721 0.00721 0.00000 0.15003 26 A10 -0.11912 -0.11912 0.00000 0.16026 27 A11 0.01430 0.01430 0.00000 0.19352 28 A12 0.04253 0.04253 0.00016 0.22124 29 A13 0.00872 0.00872 0.00000 0.36434 30 A14 -0.04180 -0.04180 0.00004 0.36434 31 A15 0.02097 0.02097 -0.00010 0.36686 32 A16 -0.11912 -0.11912 0.00000 0.36698 33 A17 -0.04180 -0.04180 0.00002 0.36699 34 A18 0.00872 0.00872 0.00000 0.36702 35 A19 0.04253 0.04253 -0.00006 0.36732 36 A20 0.01430 0.01430 0.00000 0.36737 37 A21 0.02097 0.02097 0.00008 0.36737 38 A22 0.00187 0.00187 0.00000 0.36737 39 A23 0.00721 0.00721 -0.00868 0.41131 40 A24 -0.00623 -0.00623 0.00000 0.43678 41 A25 0.10034 0.10034 0.00000 0.46399 42 A26 0.04379 0.04379 0.00080 0.48813 43 A27 0.00963 0.00963 0.000001000.00000 44 A28 -0.04673 -0.04673 0.000001000.00000 45 A29 -0.01521 -0.01521 0.000001000.00000 46 A30 -0.02096 -0.02096 0.000001000.00000 47 D1 -0.07423 -0.07423 0.000001000.00000 48 D2 -0.06420 -0.06420 0.000001000.00000 49 D3 -0.00791 -0.00791 0.000001000.00000 50 D4 0.00212 0.00212 0.000001000.00000 51 D5 -0.17733 -0.17733 0.000001000.00000 52 D6 -0.16730 -0.16730 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01290 -0.01290 0.000001000.00000 55 D9 0.00215 0.00215 0.000001000.00000 56 D10 -0.00215 -0.00215 0.000001000.00000 57 D11 -0.01505 -0.01505 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01290 0.01290 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01505 0.01505 0.000001000.00000 62 D16 -0.03616 -0.03616 0.000001000.00000 63 D17 0.02004 0.02004 0.000001000.00000 64 D18 -0.15098 -0.15098 0.000001000.00000 65 D19 -0.04344 -0.04344 0.000001000.00000 66 D20 0.01276 0.01276 0.000001000.00000 67 D21 -0.15826 -0.15826 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01291 -0.01291 0.000001000.00000 70 D24 0.00465 0.00465 0.000001000.00000 71 D25 -0.00465 -0.00465 0.000001000.00000 72 D26 -0.01756 -0.01756 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01291 0.01291 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01756 0.01756 0.000001000.00000 77 D31 0.03616 0.03616 0.000001000.00000 78 D32 0.04344 0.04344 0.000001000.00000 79 D33 0.15098 0.15098 0.000001000.00000 80 D34 0.15826 0.15826 0.000001000.00000 81 D35 -0.02004 -0.02004 0.000001000.00000 82 D36 -0.01276 -0.01276 0.000001000.00000 83 D37 0.07423 0.07423 0.000001000.00000 84 D38 0.17733 0.17733 0.000001000.00000 85 D39 0.00791 0.00791 0.000001000.00000 86 D40 0.06420 0.06420 0.000001000.00000 87 D41 0.16730 0.16730 0.000001000.00000 88 D42 -0.00212 -0.00212 0.000001000.00000 RFO step: Lambda0=1.057865473D-04 Lambda=-1.98908534D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03216111 RMS(Int)= 0.00100288 Iteration 2 RMS(Cart)= 0.00089594 RMS(Int)= 0.00026435 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00026435 ClnCor: largest displacement from symmetrization is 1.59D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60826 0.00977 0.00000 0.02838 0.02839 2.63664 R2 3.92572 0.00006 0.00000 0.01623 0.01626 3.94198 R3 2.03025 -0.00034 0.00000 0.00181 0.00181 2.03207 R4 2.03020 0.00006 0.00000 -0.00081 -0.00081 2.02939 R5 2.61384 -0.00943 0.00000 -0.03450 -0.03451 2.57933 R6 2.03390 0.00010 0.00000 -0.00048 -0.00048 2.03343 R7 4.14386 0.00127 0.00000 0.02650 0.02648 4.17033 R8 2.02936 0.00040 0.00000 -0.00149 -0.00149 2.02787 R9 2.02842 0.00021 0.00000 0.00001 0.00001 2.02843 R10 2.61384 -0.00943 0.00000 -0.03450 -0.03451 2.57933 R11 2.02842 0.00021 0.00000 0.00001 0.00001 2.02843 R12 2.02936 0.00040 0.00000 -0.00149 -0.00149 2.02787 R13 2.60826 0.00977 0.00000 0.02838 0.02839 2.63664 R14 2.03390 0.00010 0.00000 -0.00048 -0.00048 2.03343 R15 2.03020 0.00006 0.00000 -0.00081 -0.00081 2.02939 R16 2.03025 -0.00034 0.00000 0.00181 0.00181 2.03207 A1 1.83042 -0.00107 0.00000 -0.00386 -0.00386 1.82656 A2 2.07721 -0.00177 0.00000 -0.00907 -0.00953 2.06768 A3 2.08053 0.00068 0.00000 -0.00651 -0.00701 2.07352 A4 1.56802 0.00368 0.00000 0.06186 0.06194 1.62996 A5 1.78148 0.00011 0.00000 -0.03540 -0.03563 1.74585 A6 1.99679 -0.00032 0.00000 0.00575 0.00634 2.00313 A7 2.12445 0.00005 0.00000 -0.00022 -0.00014 2.12431 A8 2.04979 0.00057 0.00000 -0.00805 -0.00808 2.04171 A9 2.04901 -0.00056 0.00000 0.00610 0.00605 2.05506 A10 1.78691 0.00048 0.00000 -0.00007 -0.00010 1.78681 A11 2.07267 0.00135 0.00000 0.00668 0.00595 2.07863 A12 2.09231 -0.00049 0.00000 0.01199 0.01161 2.10392 A13 1.61961 -0.00241 0.00000 -0.06498 -0.06495 1.55467 A14 1.74673 -0.00023 0.00000 0.02988 0.02968 1.77641 A15 2.00520 0.00020 0.00000 -0.00277 -0.00241 2.00279 A16 1.78691 0.00048 0.00000 -0.00007 -0.00010 1.78681 A17 1.74673 -0.00023 0.00000 0.02988 0.02968 1.77641 A18 1.61961 -0.00241 0.00000 -0.06498 -0.06495 1.55467 A19 2.09231 -0.00049 0.00000 0.01199 0.01161 2.10392 A20 2.07267 0.00135 0.00000 0.00668 0.00595 2.07863 A21 2.00520 0.00020 0.00000 -0.00277 -0.00241 2.00279 A22 2.12445 0.00005 0.00000 -0.00022 -0.00014 2.12431 A23 2.04901 -0.00056 0.00000 0.00610 0.00605 2.05506 A24 2.04979 0.00057 0.00000 -0.00805 -0.00808 2.04171 A25 1.83042 -0.00107 0.00000 -0.00386 -0.00386 1.82656 A26 1.78148 0.00011 0.00000 -0.03540 -0.03563 1.74585 A27 1.56802 0.00368 0.00000 0.06186 0.06194 1.62996 A28 2.08053 0.00068 0.00000 -0.00651 -0.00701 2.07352 A29 2.07721 -0.00177 0.00000 -0.00907 -0.00953 2.06768 A30 1.99679 -0.00032 0.00000 0.00575 0.00634 2.00313 D1 -1.13180 -0.00020 0.00000 -0.00334 -0.00332 -1.13513 D2 1.63517 -0.00011 0.00000 -0.00864 -0.00856 1.62662 D3 0.58354 0.00294 0.00000 0.06514 0.06506 0.64860 D4 -2.93267 0.00303 0.00000 0.05984 0.05982 -2.87285 D5 -3.11017 0.00007 0.00000 0.04760 0.04751 -3.06266 D6 -0.34319 0.00017 0.00000 0.04230 0.04227 -0.30092 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.18107 -0.00034 0.00000 0.02582 0.02552 -2.15555 D9 2.09570 -0.00089 0.00000 0.00882 0.00920 2.10489 D10 -2.09570 0.00089 0.00000 -0.00882 -0.00920 -2.10489 D11 2.00642 0.00055 0.00000 0.01700 0.01632 2.02274 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.18107 0.00034 0.00000 -0.02582 -0.02552 2.15555 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00642 -0.00055 0.00000 -0.01700 -0.01632 -2.02274 D16 1.10996 0.00098 0.00000 0.00519 0.00516 1.11513 D17 -0.63924 0.00311 0.00000 0.08010 0.08016 -0.55908 D18 3.02005 0.00081 0.00000 0.04720 0.04726 3.06730 D19 -1.65718 0.00065 0.00000 0.01338 0.01333 -1.64385 D20 2.87681 0.00279 0.00000 0.08828 0.08833 2.96514 D21 0.25291 0.00048 0.00000 0.05539 0.05542 0.30833 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16167 -0.00044 0.00000 0.02445 0.02453 2.18620 D24 -2.09884 -0.00081 0.00000 0.01143 0.01092 -2.08791 D25 2.09884 0.00081 0.00000 -0.01143 -0.01092 2.08791 D26 -2.02268 0.00036 0.00000 0.01302 0.01360 -2.00908 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16167 0.00044 0.00000 -0.02445 -0.02453 -2.18620 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02268 -0.00036 0.00000 -0.01302 -0.01360 2.00908 D31 -1.10996 -0.00098 0.00000 -0.00519 -0.00516 -1.11513 D32 1.65718 -0.00065 0.00000 -0.01338 -0.01333 1.64385 D33 -3.02005 -0.00081 0.00000 -0.04720 -0.04726 -3.06730 D34 -0.25291 -0.00048 0.00000 -0.05539 -0.05542 -0.30833 D35 0.63924 -0.00311 0.00000 -0.08010 -0.08016 0.55908 D36 -2.87681 -0.00279 0.00000 -0.08828 -0.08833 -2.96514 D37 1.13180 0.00020 0.00000 0.00334 0.00332 1.13513 D38 3.11017 -0.00007 0.00000 -0.04760 -0.04751 3.06266 D39 -0.58354 -0.00294 0.00000 -0.06514 -0.06506 -0.64860 D40 -1.63517 0.00011 0.00000 0.00864 0.00856 -1.62662 D41 0.34319 -0.00017 0.00000 -0.04230 -0.04227 0.30092 D42 2.93267 -0.00303 0.00000 -0.05984 -0.05982 2.87285 Item Value Threshold Converged? Maximum Force 0.009769 0.000450 NO RMS Force 0.002395 0.000300 NO Maximum Displacement 0.133920 0.001800 NO RMS Displacement 0.032171 0.001200 NO Predicted change in Energy=-2.205812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697238 0.999386 1.043003 2 6 0 0.372101 0.175586 1.395978 3 6 0 0.377794 -1.157604 1.103423 4 6 0 0.377794 -1.157604 -1.103423 5 6 0 0.372101 0.175586 -1.395978 6 6 0 -0.697238 0.999386 -1.043003 7 1 0 -1.693995 0.600946 1.106588 8 1 0 -0.621517 2.054166 1.230039 9 1 0 1.319844 0.654056 1.571244 10 1 0 -0.552602 -1.692029 1.086114 11 1 0 1.238390 -1.760537 1.322575 12 1 0 1.238390 -1.760537 -1.322575 13 1 0 -0.552602 -1.692029 -1.086114 14 1 0 1.319844 0.654056 -1.571244 15 1 0 -0.621517 2.054166 -1.230039 16 1 0 -1.693995 0.600946 -1.106588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395251 0.000000 3 C 2.410799 1.364923 0.000000 4 C 3.227297 2.832743 2.206846 0.000000 5 C 2.787609 2.791957 2.832743 1.364923 0.000000 6 C 2.086006 2.787609 3.227297 2.410799 1.395251 7 H 1.075325 2.129186 2.717503 3.502708 3.273000 8 H 1.073907 2.131637 3.366025 4.093792 3.378211 9 H 2.113507 1.076043 2.094857 3.365028 3.151437 10 H 2.695644 2.106912 1.073102 2.438303 3.240964 11 H 3.382602 2.122361 1.073397 2.643789 3.448124 12 H 4.118227 3.448124 2.643789 1.073397 2.122361 13 H 3.434789 3.240964 2.438303 1.073102 2.106912 14 H 3.319964 3.151437 3.365028 2.094857 1.076043 15 H 2.506993 3.378211 4.093792 3.366025 2.131637 16 H 2.402712 3.273000 3.502708 2.717503 2.129186 6 7 8 9 10 6 C 0.000000 7 H 2.402712 0.000000 8 H 2.506993 1.810331 0.000000 9 H 3.319964 3.049911 2.417770 0.000000 10 H 3.434789 2.561432 3.749593 3.040645 0.000000 11 H 4.118227 3.771225 4.244971 2.428730 1.807833 12 H 3.382602 4.480661 4.952480 3.769759 3.002354 13 H 2.695644 3.371715 4.404917 4.008955 2.172228 14 H 2.113507 4.031977 3.684614 3.142487 4.008955 15 H 1.073907 2.953284 2.460079 3.684614 4.404917 16 H 1.075325 2.213177 2.953284 4.031977 3.371715 11 12 13 14 15 11 H 0.000000 12 H 2.645150 0.000000 13 H 3.002354 1.807833 0.000000 14 H 3.769759 2.428730 3.040645 0.000000 15 H 4.952480 4.244971 3.749593 2.417770 0.000000 16 H 4.480661 3.771225 2.561432 3.049911 1.810331 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177715 -1.207107 1.043003 2 6 0 -0.411877 0.007189 1.395978 3 6 0 0.177715 1.202935 1.103423 4 6 0 0.177715 1.202935 -1.103423 5 6 0 -0.411877 0.007189 -1.395978 6 6 0 0.177715 -1.207107 -1.043003 7 1 0 1.247544 -1.295120 1.106588 8 1 0 -0.360555 -2.117360 1.230039 9 1 0 -1.473537 0.001711 1.571244 10 1 0 1.248809 1.266230 1.086114 11 1 0 -0.323572 2.126441 1.322575 12 1 0 -0.323572 2.126441 -1.322575 13 1 0 1.248809 1.266230 -1.086114 14 1 0 -1.473537 0.001711 -1.571244 15 1 0 -0.360555 -2.117360 -1.230039 16 1 0 1.247544 -1.295120 -1.106588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5457269 3.7377484 2.3730949 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7628282272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_boat_TS_QST3_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973884 0.000000 0.000000 0.227045 Ang= 26.25 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.604297179 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003023110 0.003161918 -0.017477854 2 6 0.004674719 -0.003504725 -0.001889513 3 6 -0.001841175 0.000152300 0.015225312 4 6 -0.001841175 0.000152300 -0.015225312 5 6 0.004674719 -0.003504725 0.001889513 6 6 -0.003023110 0.003161918 0.017477854 7 1 0.000355115 0.000538536 0.001717119 8 1 -0.001291484 -0.000184879 0.002888139 9 1 0.000373381 -0.000179157 0.000738396 10 1 -0.000350261 -0.000475656 -0.001594952 11 1 0.001102815 0.000491664 -0.002067952 12 1 0.001102815 0.000491664 0.002067952 13 1 -0.000350261 -0.000475656 0.001594952 14 1 0.000373381 -0.000179157 -0.000738396 15 1 -0.001291484 -0.000184879 -0.002888139 16 1 0.000355115 0.000538536 -0.001717119 ------------------------------------------------------------------- Cartesian Forces: Max 0.017477854 RMS 0.005083855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010048199 RMS 0.001843816 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07308 0.00672 0.01521 0.02459 0.02494 Eigenvalues --- 0.03113 0.03856 0.04399 0.05547 0.05649 Eigenvalues --- 0.06351 0.06673 0.06780 0.06909 0.07343 Eigenvalues --- 0.07502 0.08010 0.08181 0.08351 0.08766 Eigenvalues --- 0.08851 0.09608 0.11664 0.14971 0.14979 Eigenvalues --- 0.15989 0.19327 0.22134 0.36434 0.36436 Eigenvalues --- 0.36693 0.36698 0.36700 0.36702 0.36732 Eigenvalues --- 0.36737 0.36737 0.36737 0.42145 0.43708 Eigenvalues --- 0.46407 0.489721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.55713 -0.55629 -0.14329 -0.14329 0.13823 R10 D35 D17 D20 D36 1 0.13823 0.12541 -0.12541 -0.12294 0.12294 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05383 -0.14329 -0.01576 -0.07308 2 R2 -0.57138 0.55713 0.00000 0.00672 3 R3 0.00361 -0.00263 0.00000 0.01521 4 R4 0.00474 -0.00262 0.00000 0.02459 5 R5 -0.05144 0.13823 0.00000 0.02494 6 R6 0.00053 -0.00060 -0.00279 0.03113 7 R7 0.59217 -0.55629 -0.00185 0.03856 8 R8 -0.00234 0.00268 0.00000 0.04399 9 R9 -0.00343 0.00298 0.00000 0.05547 10 R10 -0.05144 0.13823 0.00034 0.05649 11 R11 -0.00343 0.00298 0.00000 0.06351 12 R12 -0.00234 0.00268 0.00000 0.06673 13 R13 0.05383 -0.14329 -0.00177 0.06780 14 R14 0.00053 -0.00060 0.00000 0.06909 15 R15 0.00474 -0.00262 0.00147 0.07343 16 R16 0.00361 -0.00263 -0.00069 0.07502 17 A1 0.10333 -0.09410 0.00000 0.08010 18 A2 -0.01905 0.04863 -0.00039 0.08181 19 A3 -0.04443 0.03999 0.00000 0.08351 20 A4 0.00587 -0.10105 -0.00073 0.08766 21 A5 0.04563 -0.00031 0.00000 0.08851 22 A6 -0.02300 0.01845 -0.00016 0.09608 23 A7 0.00083 -0.00369 -0.00019 0.11664 24 A8 -0.00600 0.01360 0.00000 0.14971 25 A9 0.00730 -0.01173 0.00000 0.14979 26 A10 -0.11652 0.09954 0.00000 0.15989 27 A11 0.00903 -0.04214 0.00000 0.19327 28 A12 0.04397 -0.03861 0.00130 0.22134 29 A13 0.00717 0.10530 0.00000 0.36434 30 A14 -0.04042 -0.00086 0.00049 0.36436 31 A15 0.01867 -0.01378 -0.00083 0.36693 32 A16 -0.11652 0.09954 0.00000 0.36698 33 A17 -0.04042 -0.00086 0.00047 0.36700 34 A18 0.00717 0.10530 0.00000 0.36702 35 A19 0.04397 -0.03861 0.00006 0.36732 36 A20 0.00903 -0.04214 0.00000 0.36737 37 A21 0.01867 -0.01378 0.00045 0.36737 38 A22 0.00083 -0.00369 0.00000 0.36737 39 A23 0.00730 -0.01173 -0.00244 0.42145 40 A24 -0.00600 0.01360 0.00000 0.43708 41 A25 0.10333 -0.09410 0.00000 0.46407 42 A26 0.04563 -0.00031 0.00489 0.48972 43 A27 0.00587 -0.10105 0.000001000.00000 44 A28 -0.04443 0.03999 0.000001000.00000 45 A29 -0.01905 0.04863 0.000001000.00000 46 A30 -0.02300 0.01845 0.000001000.00000 47 D1 -0.06905 0.05259 0.000001000.00000 48 D2 -0.06131 0.04490 0.000001000.00000 49 D3 -0.00617 -0.10758 0.000001000.00000 50 D4 0.00158 -0.11527 0.000001000.00000 51 D5 -0.17480 0.09801 0.000001000.00000 52 D6 -0.16706 0.09032 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01044 -0.00772 0.000001000.00000 55 D9 0.00493 -0.00385 0.000001000.00000 56 D10 -0.00493 0.00385 0.000001000.00000 57 D11 -0.01537 -0.00388 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01044 0.00772 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01537 0.00388 0.000001000.00000 62 D16 -0.04172 0.04483 0.000001000.00000 63 D17 0.01516 -0.12541 0.000001000.00000 64 D18 -0.15594 0.09754 0.000001000.00000 65 D19 -0.04675 0.04731 0.000001000.00000 66 D20 0.01013 -0.12294 0.000001000.00000 67 D21 -0.16097 0.10002 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01616 -0.00208 0.000001000.00000 70 D24 0.00134 0.00719 0.000001000.00000 71 D25 -0.00134 -0.00719 0.000001000.00000 72 D26 -0.01750 -0.00927 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01616 0.00208 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01750 0.00927 0.000001000.00000 77 D31 0.04172 -0.04483 0.000001000.00000 78 D32 0.04675 -0.04731 0.000001000.00000 79 D33 0.15594 -0.09754 0.000001000.00000 80 D34 0.16097 -0.10002 0.000001000.00000 81 D35 -0.01516 0.12541 0.000001000.00000 82 D36 -0.01013 0.12294 0.000001000.00000 83 D37 0.06905 -0.05259 0.000001000.00000 84 D38 0.17480 -0.09801 0.000001000.00000 85 D39 0.00617 0.10758 0.000001000.00000 86 D40 0.06131 -0.04490 0.000001000.00000 87 D41 0.16706 -0.09032 0.000001000.00000 88 D42 -0.00158 0.11527 0.000001000.00000 RFO step: Lambda0=3.253519084D-03 Lambda=-5.00430183D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02240494 RMS(Int)= 0.00047135 Iteration 2 RMS(Cart)= 0.00040082 RMS(Int)= 0.00021965 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021965 ClnCor: largest displacement from symmetrization is 2.16D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63664 0.00582 0.00000 -0.02345 -0.02345 2.61319 R2 3.94198 -0.01005 0.00000 0.09597 0.09595 4.03793 R3 2.03207 -0.00043 0.00000 -0.00208 -0.00208 2.02999 R4 2.02939 0.00023 0.00000 0.00016 0.00016 2.02955 R5 2.57933 -0.00102 0.00000 0.03076 0.03076 2.61009 R6 2.03343 0.00037 0.00000 0.00075 0.00075 2.03418 R7 4.17033 0.00759 0.00000 -0.12332 -0.12331 4.04703 R8 2.02787 0.00057 0.00000 0.00232 0.00232 2.03019 R9 2.02843 0.00019 0.00000 0.00114 0.00114 2.02956 R10 2.57933 -0.00102 0.00000 0.03076 0.03076 2.61009 R11 2.02843 0.00019 0.00000 0.00114 0.00114 2.02956 R12 2.02787 0.00057 0.00000 0.00232 0.00232 2.03019 R13 2.63664 0.00582 0.00000 -0.02345 -0.02345 2.61319 R14 2.03343 0.00037 0.00000 0.00075 0.00075 2.03418 R15 2.02939 0.00023 0.00000 0.00016 0.00016 2.02955 R16 2.03207 -0.00043 0.00000 -0.00208 -0.00208 2.02999 A1 1.82656 0.00102 0.00000 -0.02241 -0.02238 1.80418 A2 2.06768 -0.00064 0.00000 0.00646 0.00570 2.07337 A3 2.07352 -0.00045 0.00000 0.01408 0.01405 2.08757 A4 1.62996 0.00117 0.00000 -0.03136 -0.03141 1.59855 A5 1.74585 0.00080 0.00000 0.01760 0.01775 1.76360 A6 2.00313 -0.00055 0.00000 -0.00125 -0.00124 2.00189 A7 2.12431 0.00065 0.00000 0.00019 0.00017 2.12448 A8 2.04171 -0.00022 0.00000 0.00796 0.00796 2.04967 A9 2.05506 -0.00018 0.00000 -0.00438 -0.00442 2.05064 A10 1.78681 -0.00180 0.00000 0.01586 0.01586 1.80268 A11 2.07863 0.00079 0.00000 -0.00392 -0.00475 2.07387 A12 2.10392 0.00028 0.00000 -0.01534 -0.01548 2.08844 A13 1.55467 -0.00068 0.00000 0.04049 0.04047 1.59513 A14 1.77641 -0.00013 0.00000 -0.00965 -0.00956 1.76685 A15 2.00279 0.00018 0.00000 -0.00130 -0.00150 2.00129 A16 1.78681 -0.00180 0.00000 0.01586 0.01586 1.80268 A17 1.77641 -0.00013 0.00000 -0.00965 -0.00956 1.76685 A18 1.55467 -0.00068 0.00000 0.04049 0.04047 1.59513 A19 2.10392 0.00028 0.00000 -0.01534 -0.01548 2.08844 A20 2.07863 0.00079 0.00000 -0.00392 -0.00475 2.07387 A21 2.00279 0.00018 0.00000 -0.00130 -0.00150 2.00129 A22 2.12431 0.00065 0.00000 0.00019 0.00017 2.12448 A23 2.05506 -0.00018 0.00000 -0.00438 -0.00442 2.05064 A24 2.04171 -0.00022 0.00000 0.00796 0.00796 2.04967 A25 1.82656 0.00102 0.00000 -0.02241 -0.02238 1.80418 A26 1.74585 0.00080 0.00000 0.01760 0.01775 1.76360 A27 1.62996 0.00117 0.00000 -0.03136 -0.03141 1.59855 A28 2.07352 -0.00045 0.00000 0.01408 0.01405 2.08757 A29 2.06768 -0.00064 0.00000 0.00646 0.00570 2.07337 A30 2.00313 -0.00055 0.00000 -0.00125 -0.00124 2.00189 D1 -1.13513 -0.00116 0.00000 0.00288 0.00291 -1.13221 D2 1.62662 -0.00049 0.00000 0.01306 0.01313 1.63975 D3 0.64860 0.00062 0.00000 -0.04599 -0.04607 0.60252 D4 -2.87285 0.00129 0.00000 -0.03580 -0.03586 -2.90870 D5 -3.06266 -0.00263 0.00000 -0.01042 -0.01036 -3.07302 D6 -0.30092 -0.00195 0.00000 -0.00024 -0.00015 -0.30106 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.15555 -0.00023 0.00000 -0.01448 -0.01428 -2.16983 D9 2.10489 -0.00005 0.00000 -0.00880 -0.00831 2.09659 D10 -2.10489 0.00005 0.00000 0.00880 0.00831 -2.09659 D11 2.02274 -0.00018 0.00000 -0.00568 -0.00597 2.01677 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.15555 0.00023 0.00000 0.01448 0.01428 2.16983 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02274 0.00018 0.00000 0.00568 0.00597 -2.01677 D16 1.11513 -0.00025 0.00000 0.01632 0.01633 1.13145 D17 -0.55908 0.00138 0.00000 -0.03952 -0.03942 -0.59849 D18 3.06730 -0.00158 0.00000 0.00845 0.00835 3.07566 D19 -1.64385 -0.00092 0.00000 0.00350 0.00354 -1.64031 D20 2.96514 0.00071 0.00000 -0.05234 -0.05221 2.91293 D21 0.30833 -0.00225 0.00000 -0.00437 -0.00444 0.30389 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.18620 -0.00048 0.00000 -0.01442 -0.01464 2.17155 D24 -2.08791 -0.00046 0.00000 -0.00750 -0.00795 -2.09587 D25 2.08791 0.00046 0.00000 0.00750 0.00795 2.09587 D26 -2.00908 -0.00002 0.00000 -0.00692 -0.00669 -2.01576 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.18620 0.00048 0.00000 0.01442 0.01464 -2.17155 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00908 0.00002 0.00000 0.00692 0.00669 2.01576 D31 -1.11513 0.00025 0.00000 -0.01632 -0.01633 -1.13145 D32 1.64385 0.00092 0.00000 -0.00350 -0.00354 1.64031 D33 -3.06730 0.00158 0.00000 -0.00845 -0.00835 -3.07566 D34 -0.30833 0.00225 0.00000 0.00437 0.00444 -0.30389 D35 0.55908 -0.00138 0.00000 0.03952 0.03942 0.59849 D36 -2.96514 -0.00071 0.00000 0.05234 0.05221 -2.91293 D37 1.13513 0.00116 0.00000 -0.00288 -0.00291 1.13221 D38 3.06266 0.00263 0.00000 0.01042 0.01036 3.07302 D39 -0.64860 -0.00062 0.00000 0.04599 0.04607 -0.60252 D40 -1.62662 0.00049 0.00000 -0.01306 -0.01313 -1.63975 D41 0.30092 0.00195 0.00000 0.00024 0.00015 0.30106 D42 2.87285 -0.00129 0.00000 0.03580 0.03586 2.90870 Item Value Threshold Converged? Maximum Force 0.010048 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.083417 0.001800 NO RMS Displacement 0.022376 0.001200 NO Predicted change in Energy= 1.442752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692582 1.004732 1.068391 2 6 0 0.372037 0.182206 1.388206 3 6 0 0.372185 -1.162030 1.070797 4 6 0 0.372185 -1.162030 -1.070797 5 6 0 0.372037 0.182206 -1.388206 6 6 0 -0.692582 1.004732 -1.068391 7 1 0 -1.686901 0.599271 1.098198 8 1 0 -0.630662 2.057002 1.274182 9 1 0 1.324556 0.650697 1.566953 10 1 0 -0.557084 -1.700506 1.096940 11 1 0 1.241227 -1.757402 1.280009 12 1 0 1.241227 -1.757402 -1.280009 13 1 0 -0.557084 -1.700506 -1.096940 14 1 0 1.324556 0.650697 -1.566953 15 1 0 -0.630662 2.057002 -1.274182 16 1 0 -1.686901 0.599271 -1.098198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382839 0.000000 3 C 2.414247 1.381202 0.000000 4 C 3.225633 2.802439 2.141594 0.000000 5 C 2.800863 2.776413 2.802439 1.381202 0.000000 6 C 2.136782 2.800863 3.225633 2.414247 1.382839 7 H 1.074225 2.120678 2.709754 3.470814 3.255054 8 H 1.073991 2.129148 3.377756 4.106920 3.407136 9 H 2.107783 1.076441 2.106931 3.339268 3.140022 10 H 2.708780 2.119600 1.074328 2.419211 3.253279 11 H 3.378429 2.128209 1.073998 2.576041 3.411296 12 H 4.109012 3.411296 2.576041 1.073998 2.128209 13 H 3.467756 3.253279 2.419211 1.074328 2.119600 14 H 3.337547 3.140022 3.339268 2.106931 1.076441 15 H 2.568804 3.407136 4.106920 3.377756 2.129148 16 H 2.418094 3.255054 3.470814 2.709754 2.120678 6 7 8 9 10 6 C 0.000000 7 H 2.418094 0.000000 8 H 2.568804 1.808755 0.000000 9 H 3.337547 3.048155 2.426167 0.000000 10 H 3.467756 2.562315 3.762406 3.047890 0.000000 11 H 4.109012 3.763096 4.248962 2.426565 1.808501 12 H 3.378429 4.447888 4.957573 3.729755 2.981115 13 H 2.708780 3.374032 4.443704 4.020578 2.193881 14 H 2.107783 4.021759 3.724596 3.133906 4.020578 15 H 1.073991 2.978055 2.548363 3.724596 4.443704 16 H 1.074225 2.196396 2.978055 4.021759 3.374032 11 12 13 14 15 11 H 0.000000 12 H 2.560017 0.000000 13 H 2.981115 1.808501 0.000000 14 H 3.729755 2.426565 3.047890 0.000000 15 H 4.957573 4.248962 3.762406 2.426167 0.000000 16 H 4.447888 3.763096 2.562315 3.048155 1.808755 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178473 -1.207266 1.068391 2 6 0 -0.414249 0.000477 1.388206 3 6 0 0.178473 1.206980 1.070797 4 6 0 0.178473 1.206980 -1.070797 5 6 0 -0.414249 0.000477 -1.388206 6 6 0 0.178473 -1.207266 -1.068391 7 1 0 1.249687 -1.281898 1.098198 8 1 0 -0.341187 -2.124360 1.274182 9 1 0 -1.475746 0.000104 1.566953 10 1 0 1.249969 1.280417 1.096940 11 1 0 -0.338904 2.124598 1.280009 12 1 0 -0.338904 2.124598 -1.280009 13 1 0 1.249969 1.280417 -1.096940 14 1 0 -1.475746 0.000104 -1.566953 15 1 0 -0.341187 -2.124360 -1.274182 16 1 0 1.249687 -1.281898 -1.098198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5305344 3.7619521 2.3804995 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8097835603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_boat_TS_QST3_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001846 Ang= -0.21 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602798697 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000633578 -0.000489931 -0.000628128 2 6 -0.000416999 -0.000100555 0.000554924 3 6 -0.000212735 0.000597634 0.000962122 4 6 -0.000212735 0.000597634 -0.000962122 5 6 -0.000416999 -0.000100555 -0.000554924 6 6 0.000633578 -0.000489931 0.000628128 7 1 -0.000066756 0.000023104 -0.000053911 8 1 -0.000015528 -0.000072953 0.000116745 9 1 -0.000015033 -0.000049595 -0.000195035 10 1 0.000038735 0.000009025 -0.000206692 11 1 0.000054739 0.000083270 -0.000251279 12 1 0.000054739 0.000083270 0.000251279 13 1 0.000038735 0.000009025 0.000206692 14 1 -0.000015033 -0.000049595 0.000195035 15 1 -0.000015528 -0.000072953 -0.000116745 16 1 -0.000066756 0.000023104 0.000053911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962122 RMS 0.000355975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666947 RMS 0.000189791 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07384 0.00677 0.01525 0.02157 0.02452 Eigenvalues --- 0.03168 0.04127 0.04411 0.05384 0.05560 Eigenvalues --- 0.06396 0.06685 0.06888 0.06907 0.06992 Eigenvalues --- 0.07542 0.07875 0.07981 0.08309 0.08681 Eigenvalues --- 0.08813 0.09549 0.11690 0.15022 0.15024 Eigenvalues --- 0.15948 0.19305 0.22678 0.36434 0.36441 Eigenvalues --- 0.36695 0.36698 0.36701 0.36702 0.36732 Eigenvalues --- 0.36737 0.36737 0.36744 0.42130 0.43662 Eigenvalues --- 0.46375 0.498751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.55916 -0.55531 -0.14891 -0.14891 0.13531 R10 D35 D17 D42 D4 1 0.13531 0.12267 -0.12267 0.11999 -0.11999 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 -0.14891 -0.00060 -0.07384 2 R2 -0.58285 0.55916 0.00000 0.00677 3 R3 0.00302 -0.00242 0.00000 0.01525 4 R4 0.00411 -0.00303 -0.00009 0.02157 5 R5 -0.05300 0.13531 0.00000 0.02452 6 R6 0.00001 -0.00117 -0.00022 0.03168 7 R7 0.58346 -0.55531 -0.00025 0.04127 8 R8 -0.00299 0.00213 0.00000 0.04411 9 R9 -0.00407 0.00244 -0.00019 0.05384 10 R10 -0.05300 0.13531 0.00000 0.05560 11 R11 -0.00407 0.00244 0.00000 0.06396 12 R12 -0.00299 0.00213 0.00000 0.06685 13 R13 0.05306 -0.14891 -0.00007 0.06888 14 R14 0.00001 -0.00117 0.00000 0.06907 15 R15 0.00411 -0.00303 0.00029 0.06992 16 R16 0.00302 -0.00242 0.00014 0.07542 17 A1 0.10975 -0.09181 0.00002 0.07875 18 A2 -0.01466 0.04513 0.00000 0.07981 19 A3 -0.04450 0.03859 0.00000 0.08309 20 A4 0.00021 -0.10567 0.00007 0.08681 21 A5 0.04304 0.00065 0.00000 0.08813 22 A6 -0.02110 0.01687 -0.00010 0.09549 23 A7 0.00001 -0.00644 -0.00033 0.11690 24 A8 -0.00679 0.01504 -0.00001 0.15022 25 A9 0.00684 -0.01125 0.00000 0.15024 26 A10 -0.11010 0.10168 0.00000 0.15948 27 A11 0.01430 -0.04670 0.00000 0.19305 28 A12 0.04467 -0.03973 -0.00066 0.22678 29 A13 0.00012 0.10060 0.00000 0.36434 30 A14 -0.04286 -0.00254 -0.00009 0.36441 31 A15 0.02099 -0.01564 -0.00001 0.36695 32 A16 -0.11010 0.10168 0.00000 0.36698 33 A17 -0.04286 -0.00254 0.00006 0.36701 34 A18 0.00012 0.10060 0.00000 0.36702 35 A19 0.04467 -0.03973 -0.00001 0.36732 36 A20 0.01430 -0.04670 0.00000 0.36737 37 A21 0.02099 -0.01564 0.00000 0.36737 38 A22 0.00001 -0.00644 -0.00011 0.36744 39 A23 0.00684 -0.01125 0.00010 0.42130 40 A24 -0.00679 0.01504 0.00000 0.43662 41 A25 0.10975 -0.09181 0.00000 0.46375 42 A26 0.04304 0.00065 -0.00139 0.49875 43 A27 0.00021 -0.10567 0.000001000.00000 44 A28 -0.04450 0.03859 0.000001000.00000 45 A29 -0.01466 0.04513 0.000001000.00000 46 A30 -0.02110 0.01687 0.000001000.00000 47 D1 -0.05584 0.05560 0.000001000.00000 48 D2 -0.05429 0.04537 0.000001000.00000 49 D3 0.00501 -0.10976 0.000001000.00000 50 D4 0.00655 -0.11999 0.000001000.00000 51 D5 -0.16526 0.10088 0.000001000.00000 52 D6 -0.16372 0.09064 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01282 -0.00621 0.000001000.00000 55 D9 0.00345 0.00066 0.000001000.00000 56 D10 -0.00345 -0.00066 0.000001000.00000 57 D11 -0.01627 -0.00688 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01282 0.00621 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01627 0.00688 0.000001000.00000 62 D16 -0.05510 0.04203 0.000001000.00000 63 D17 0.00560 -0.12267 0.000001000.00000 64 D18 -0.16471 0.09152 0.000001000.00000 65 D19 -0.05390 0.04697 0.000001000.00000 66 D20 0.00680 -0.11772 0.000001000.00000 67 D21 -0.16351 0.09646 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01312 -0.00398 0.000001000.00000 70 D24 0.00324 0.00296 0.000001000.00000 71 D25 -0.00324 -0.00296 0.000001000.00000 72 D26 -0.01636 -0.00694 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01312 0.00398 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01636 0.00694 0.000001000.00000 77 D31 0.05510 -0.04203 0.000001000.00000 78 D32 0.05390 -0.04697 0.000001000.00000 79 D33 0.16471 -0.09152 0.000001000.00000 80 D34 0.16351 -0.09646 0.000001000.00000 81 D35 -0.00560 0.12267 0.000001000.00000 82 D36 -0.00680 0.11772 0.000001000.00000 83 D37 0.05584 -0.05560 0.000001000.00000 84 D38 0.16526 -0.10088 0.000001000.00000 85 D39 -0.00501 0.10976 0.000001000.00000 86 D40 0.05429 -0.04537 0.000001000.00000 87 D41 0.16372 -0.09064 0.000001000.00000 88 D42 -0.00655 0.11999 0.000001000.00000 RFO step: Lambda0=4.902288070D-06 Lambda=-1.26223180D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157628 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61319 -0.00067 0.00000 -0.00268 -0.00268 2.61051 R2 4.03793 -0.00023 0.00000 0.00592 0.00592 4.04386 R3 2.02999 0.00005 0.00000 0.00004 0.00004 2.03003 R4 2.02955 -0.00005 0.00000 -0.00012 -0.00012 2.02943 R5 2.61009 -0.00067 0.00000 0.00026 0.00026 2.61035 R6 2.03418 -0.00007 0.00000 -0.00017 -0.00017 2.03401 R7 4.04703 0.00052 0.00000 -0.00280 -0.00281 4.04422 R8 2.03019 -0.00004 0.00000 -0.00009 -0.00009 2.03009 R9 2.02956 -0.00005 0.00000 -0.00012 -0.00012 2.02945 R10 2.61009 -0.00067 0.00000 0.00026 0.00026 2.61035 R11 2.02956 -0.00005 0.00000 -0.00012 -0.00012 2.02945 R12 2.03019 -0.00004 0.00000 -0.00009 -0.00009 2.03009 R13 2.61319 -0.00067 0.00000 -0.00268 -0.00268 2.61051 R14 2.03418 -0.00007 0.00000 -0.00017 -0.00017 2.03401 R15 2.02955 -0.00005 0.00000 -0.00012 -0.00012 2.02943 R16 2.02999 0.00005 0.00000 0.00004 0.00004 2.03003 A1 1.80418 0.00023 0.00000 0.00048 0.00048 1.80467 A2 2.07337 0.00003 0.00000 0.00073 0.00073 2.07411 A3 2.08757 -0.00009 0.00000 0.00032 0.00031 2.08789 A4 1.59855 -0.00014 0.00000 -0.00302 -0.00302 1.59553 A5 1.76360 0.00001 0.00000 0.00066 0.00066 1.76426 A6 2.00189 0.00000 0.00000 -0.00017 -0.00017 2.00171 A7 2.12448 -0.00033 0.00000 -0.00104 -0.00104 2.12344 A8 2.04967 0.00014 0.00000 0.00040 0.00040 2.05007 A9 2.05064 0.00012 0.00000 -0.00050 -0.00050 2.05014 A10 1.80268 0.00009 0.00000 0.00193 0.00193 1.80461 A11 2.07387 0.00007 0.00000 0.00040 0.00040 2.07427 A12 2.08844 0.00000 0.00000 -0.00068 -0.00068 2.08776 A13 1.59513 -0.00022 0.00000 0.00028 0.00028 1.59541 A14 1.76685 -0.00011 0.00000 -0.00225 -0.00225 1.76460 A15 2.00129 0.00005 0.00000 0.00031 0.00031 2.00160 A16 1.80268 0.00009 0.00000 0.00193 0.00193 1.80461 A17 1.76685 -0.00011 0.00000 -0.00225 -0.00225 1.76460 A18 1.59513 -0.00022 0.00000 0.00028 0.00028 1.59541 A19 2.08844 0.00000 0.00000 -0.00068 -0.00068 2.08776 A20 2.07387 0.00007 0.00000 0.00040 0.00040 2.07427 A21 2.00129 0.00005 0.00000 0.00031 0.00031 2.00160 A22 2.12448 -0.00033 0.00000 -0.00104 -0.00104 2.12344 A23 2.05064 0.00012 0.00000 -0.00050 -0.00050 2.05014 A24 2.04967 0.00014 0.00000 0.00040 0.00040 2.05007 A25 1.80418 0.00023 0.00000 0.00048 0.00048 1.80467 A26 1.76360 0.00001 0.00000 0.00066 0.00066 1.76426 A27 1.59855 -0.00014 0.00000 -0.00302 -0.00302 1.59553 A28 2.08757 -0.00009 0.00000 0.00032 0.00031 2.08789 A29 2.07337 0.00003 0.00000 0.00073 0.00073 2.07411 A30 2.00189 0.00000 0.00000 -0.00017 -0.00017 2.00171 D1 -1.13221 0.00012 0.00000 0.00232 0.00232 -1.12990 D2 1.63975 -0.00006 0.00000 -0.00123 -0.00123 1.63851 D3 0.60252 0.00011 0.00000 -0.00074 -0.00074 0.60178 D4 -2.90870 -0.00007 0.00000 -0.00429 -0.00429 -2.91299 D5 -3.07302 -0.00001 0.00000 0.00100 0.00100 -3.07202 D6 -0.30106 -0.00019 0.00000 -0.00254 -0.00255 -0.30361 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16983 0.00001 0.00000 -0.00082 -0.00082 -2.17065 D9 2.09659 0.00003 0.00000 -0.00003 -0.00003 2.09656 D10 -2.09659 -0.00003 0.00000 0.00003 0.00003 -2.09656 D11 2.01677 -0.00003 0.00000 -0.00079 -0.00079 2.01598 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.16983 -0.00001 0.00000 0.00082 0.00082 2.17065 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01677 0.00003 0.00000 0.00079 0.00079 -2.01598 D16 1.13145 -0.00019 0.00000 -0.00159 -0.00158 1.12987 D17 -0.59849 -0.00001 0.00000 -0.00320 -0.00320 -0.60169 D18 3.07566 -0.00027 0.00000 -0.00335 -0.00335 3.07230 D19 -1.64031 -0.00002 0.00000 0.00179 0.00178 -1.63853 D20 2.91293 0.00016 0.00000 0.00017 0.00017 2.91310 D21 0.30389 -0.00009 0.00000 0.00002 0.00002 0.30391 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17155 -0.00001 0.00000 -0.00093 -0.00093 2.17063 D24 -2.09587 -0.00003 0.00000 -0.00082 -0.00082 -2.09668 D25 2.09587 0.00003 0.00000 0.00082 0.00082 2.09668 D26 -2.01576 0.00002 0.00000 -0.00011 -0.00011 -2.01587 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17155 0.00001 0.00000 0.00093 0.00093 -2.17063 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01576 -0.00002 0.00000 0.00011 0.00011 2.01587 D31 -1.13145 0.00019 0.00000 0.00159 0.00158 -1.12987 D32 1.64031 0.00002 0.00000 -0.00179 -0.00178 1.63853 D33 -3.07566 0.00027 0.00000 0.00335 0.00335 -3.07230 D34 -0.30389 0.00009 0.00000 -0.00002 -0.00002 -0.30391 D35 0.59849 0.00001 0.00000 0.00320 0.00320 0.60169 D36 -2.91293 -0.00016 0.00000 -0.00017 -0.00017 -2.91310 D37 1.13221 -0.00012 0.00000 -0.00232 -0.00232 1.12990 D38 3.07302 0.00001 0.00000 -0.00100 -0.00100 3.07202 D39 -0.60252 -0.00011 0.00000 0.00074 0.00074 -0.60178 D40 -1.63975 0.00006 0.00000 0.00123 0.00123 -1.63851 D41 0.30106 0.00019 0.00000 0.00254 0.00255 0.30361 D42 2.90870 0.00007 0.00000 0.00429 0.00429 2.91299 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.005907 0.001800 NO RMS Displacement 0.001577 0.001200 NO Predicted change in Energy=-3.859144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691739 1.004176 1.069958 2 6 0 0.371536 0.182417 1.390094 3 6 0 0.371447 -1.161335 1.070055 4 6 0 0.371447 -1.161335 -1.070055 5 6 0 0.371536 0.182417 -1.390094 6 6 0 -0.691739 1.004176 -1.069958 7 1 0 -1.686209 0.598803 1.096522 8 1 0 -0.630523 2.056287 1.276434 9 1 0 1.324421 0.650283 1.567984 10 1 0 -0.557429 -1.700378 1.096493 11 1 0 1.241273 -1.756284 1.276883 12 1 0 1.241273 -1.756284 -1.276883 13 1 0 -0.557429 -1.700378 -1.096493 14 1 0 1.324421 0.650283 -1.567984 15 1 0 -0.630523 2.056287 -1.276434 16 1 0 -1.686209 0.598803 -1.096522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381423 0.000000 3 C 2.412427 1.381338 0.000000 4 C 3.224819 2.803213 2.140109 0.000000 5 C 2.803159 2.780188 2.803213 1.381338 0.000000 6 C 2.139917 2.803159 3.224819 2.412427 1.381423 7 H 1.074246 2.119876 2.707902 3.467865 3.254375 8 H 1.073926 2.128011 3.376334 4.106464 3.409675 9 H 2.106696 1.076352 2.106669 3.339067 3.142787 10 H 2.708017 2.119928 1.074280 2.418121 3.254383 11 H 3.376314 2.127868 1.073937 2.572679 3.409952 12 H 4.106622 3.409952 2.572679 1.073937 2.127868 13 H 3.467876 3.254383 2.418121 1.074280 2.119928 14 H 3.338994 3.142787 3.339067 2.106669 1.076352 15 H 2.572206 3.409675 4.106464 3.376334 2.128011 16 H 2.418044 3.254375 3.467865 2.707902 2.119876 6 7 8 9 10 6 C 0.000000 7 H 2.418044 0.000000 8 H 2.572206 1.808619 0.000000 9 H 3.338994 3.047757 2.425625 0.000000 10 H 3.467876 2.561323 3.761683 3.047831 0.000000 11 H 4.106622 3.761531 4.247272 2.425535 1.808590 12 H 3.376314 4.444057 4.955679 3.727163 2.978485 13 H 2.708017 3.371898 4.443947 4.020747 2.192986 14 H 2.106696 4.020714 3.726844 3.135967 4.020747 15 H 1.073926 2.978197 2.552869 3.726844 4.443947 16 H 1.074246 2.193045 2.978197 4.020714 3.371898 11 12 13 14 15 11 H 0.000000 12 H 2.553766 0.000000 13 H 2.978485 1.808590 0.000000 14 H 3.727163 2.425535 3.047831 0.000000 15 H 4.955679 4.247272 3.761683 2.425625 0.000000 16 H 4.444057 3.761531 2.561323 3.047757 1.808619 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178351 -1.206226 1.069958 2 6 0 -0.413936 0.000023 1.390094 3 6 0 0.178351 1.206201 1.070055 4 6 0 0.178351 1.206201 -1.070055 5 6 0 -0.413936 0.000023 -1.390094 6 6 0 0.178351 -1.206226 -1.069958 7 1 0 1.249690 -1.280618 1.096522 8 1 0 -0.340276 -2.123673 1.276434 9 1 0 -1.475486 -0.000008 1.567984 10 1 0 1.249719 1.280706 1.096493 11 1 0 -0.340246 2.123599 1.276883 12 1 0 -0.340246 2.123599 -1.276883 13 1 0 1.249719 1.280706 -1.096493 14 1 0 -1.475486 -0.000008 -1.567984 15 1 0 -0.340276 -2.123673 -1.276434 16 1 0 1.249690 -1.280618 -1.096522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360416 3.7577488 2.3800979 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8318227881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_boat_TS_QST3_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000119 Ang= -0.01 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802180 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000030416 0.000071148 0.000009278 2 6 -0.000002960 0.000039361 -0.000052896 3 6 0.000039738 -0.000118555 0.000086321 4 6 0.000039738 -0.000118555 -0.000086321 5 6 -0.000002960 0.000039361 0.000052896 6 6 -0.000030416 0.000071148 -0.000009278 7 1 -0.000015407 0.000015957 -0.000048132 8 1 -0.000024249 0.000017695 -0.000012286 9 1 0.000014232 0.000000709 -0.000028218 10 1 0.000017650 0.000006196 -0.000055324 11 1 0.000001413 -0.000032510 -0.000045392 12 1 0.000001413 -0.000032510 0.000045392 13 1 0.000017650 0.000006196 0.000055324 14 1 0.000014232 0.000000709 0.000028218 15 1 -0.000024249 0.000017695 0.000012286 16 1 -0.000015407 0.000015957 0.000048132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118555 RMS 0.000043256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129603 RMS 0.000037904 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07319 0.00676 0.01523 0.01843 0.02454 Eigenvalues --- 0.02574 0.03264 0.04414 0.05205 0.05554 Eigenvalues --- 0.06398 0.06668 0.06681 0.06905 0.07365 Eigenvalues --- 0.07565 0.07983 0.08294 0.08318 0.08817 Eigenvalues --- 0.09337 0.09748 0.11529 0.14996 0.15006 Eigenvalues --- 0.15965 0.19308 0.23319 0.36434 0.36450 Eigenvalues --- 0.36679 0.36698 0.36702 0.36715 0.36734 Eigenvalues --- 0.36737 0.36737 0.36763 0.42004 0.43674 Eigenvalues --- 0.46378 0.518581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.55852 -0.55534 -0.14721 -0.14721 0.14143 R10 D4 D42 D3 D39 1 0.14143 -0.12551 0.12551 -0.11598 0.11598 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05303 -0.14721 -0.00002 -0.07319 2 R2 -0.58312 0.55852 0.00000 0.00676 3 R3 0.00301 -0.00317 0.00000 0.01523 4 R4 0.00409 -0.00254 -0.00005 0.01843 5 R5 -0.05303 0.14143 0.00000 0.02454 6 R6 0.00000 -0.00092 0.00002 0.02574 7 R7 0.58313 -0.55534 -0.00001 0.03264 8 R8 -0.00301 0.00084 0.00000 0.04414 9 R9 -0.00409 0.00214 -0.00005 0.05205 10 R10 -0.05303 0.14143 0.00000 0.05554 11 R11 -0.00409 0.00214 0.00000 0.06398 12 R12 -0.00301 0.00084 0.00004 0.06668 13 R13 0.05303 -0.14721 0.00000 0.06681 14 R14 0.00000 -0.00092 0.00000 0.06905 15 R15 0.00409 -0.00254 -0.00003 0.07365 16 R16 0.00301 -0.00317 -0.00002 0.07565 17 A1 0.10998 -0.09421 0.00000 0.07983 18 A2 -0.01442 0.04849 -0.00005 0.08294 19 A3 -0.04456 0.04250 0.00000 0.08318 20 A4 0.00001 -0.10972 0.00000 0.08817 21 A5 0.04291 -0.00433 -0.00008 0.09337 22 A6 -0.02097 0.01491 -0.00011 0.09748 23 A7 0.00000 0.00201 -0.00001 0.11529 24 A8 -0.00679 0.01131 -0.00001 0.14996 25 A9 0.00679 -0.01543 0.00000 0.15006 26 A10 -0.10997 0.09876 0.00000 0.15965 27 A11 0.01442 -0.04602 0.00000 0.19308 28 A12 0.04458 -0.03310 0.00017 0.23319 29 A13 0.00000 0.09618 0.00000 0.36434 30 A14 -0.04291 -0.00888 0.00001 0.36450 31 A15 0.02097 -0.01623 0.00000 0.36679 32 A16 -0.10997 0.09876 0.00000 0.36698 33 A17 -0.04291 -0.00888 0.00000 0.36702 34 A18 0.00000 0.09618 -0.00003 0.36715 35 A19 0.04458 -0.03310 -0.00001 0.36734 36 A20 0.01442 -0.04602 0.00000 0.36737 37 A21 0.02097 -0.01623 0.00000 0.36737 38 A22 0.00000 0.00201 0.00003 0.36763 39 A23 0.00679 -0.01543 0.00003 0.42004 40 A24 -0.00679 0.01131 0.00000 0.43674 41 A25 0.10998 -0.09421 0.00000 0.46378 42 A26 0.04291 -0.00433 0.00026 0.51858 43 A27 0.00001 -0.10972 0.000001000.00000 44 A28 -0.04456 0.04250 0.000001000.00000 45 A29 -0.01442 0.04849 0.000001000.00000 46 A30 -0.02097 0.01491 0.000001000.00000 47 D1 -0.05551 0.05458 0.000001000.00000 48 D2 -0.05413 0.04505 0.000001000.00000 49 D3 0.00533 -0.11598 0.000001000.00000 50 D4 0.00671 -0.12551 0.000001000.00000 51 D5 -0.16501 0.10594 0.000001000.00000 52 D6 -0.16362 0.09641 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01300 -0.00734 0.000001000.00000 55 D9 0.00333 0.00299 0.000001000.00000 56 D10 -0.00333 -0.00299 0.000001000.00000 57 D11 -0.01633 -0.01033 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01300 0.00734 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01633 0.01033 0.000001000.00000 62 D16 -0.05552 0.04283 0.000001000.00000 63 D17 0.00534 -0.11519 0.000001000.00000 64 D18 -0.16499 0.08541 0.000001000.00000 65 D19 -0.05414 0.04692 0.000001000.00000 66 D20 0.00672 -0.11111 0.000001000.00000 67 D21 -0.16361 0.08949 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01302 -0.00070 0.000001000.00000 70 D24 0.00332 0.00361 0.000001000.00000 71 D25 -0.00332 -0.00361 0.000001000.00000 72 D26 -0.01634 -0.00431 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01302 0.00070 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01634 0.00431 0.000001000.00000 77 D31 0.05552 -0.04283 0.000001000.00000 78 D32 0.05414 -0.04692 0.000001000.00000 79 D33 0.16499 -0.08541 0.000001000.00000 80 D34 0.16361 -0.08949 0.000001000.00000 81 D35 -0.00534 0.11519 0.000001000.00000 82 D36 -0.00672 0.11111 0.000001000.00000 83 D37 0.05551 -0.05458 0.000001000.00000 84 D38 0.16501 -0.10594 0.000001000.00000 85 D39 -0.00533 0.11598 0.000001000.00000 86 D40 0.05413 -0.04505 0.000001000.00000 87 D41 0.16362 -0.09641 0.000001000.00000 88 D42 -0.00671 0.12551 0.000001000.00000 RFO step: Lambda0=3.216759858D-09 Lambda=-7.39558581D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053342 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.59D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00011 0.00000 0.00014 0.00014 2.61065 R2 4.04386 -0.00008 0.00000 -0.00031 -0.00031 4.04354 R3 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 R4 2.02943 0.00001 0.00000 0.00003 0.00003 2.02946 R5 2.61035 0.00013 0.00000 0.00028 0.00028 2.61063 R6 2.03401 0.00001 0.00000 0.00001 0.00001 2.03402 R7 4.04422 -0.00006 0.00000 -0.00073 -0.00073 4.04349 R8 2.03009 -0.00002 0.00000 -0.00007 -0.00007 2.03003 R9 2.02945 0.00001 0.00000 0.00001 0.00001 2.02946 R10 2.61035 0.00013 0.00000 0.00028 0.00028 2.61063 R11 2.02945 0.00001 0.00000 0.00001 0.00001 2.02946 R12 2.03009 -0.00002 0.00000 -0.00007 -0.00007 2.03003 R13 2.61051 0.00011 0.00000 0.00014 0.00014 2.61065 R14 2.03401 0.00001 0.00000 0.00001 0.00001 2.03402 R15 2.02943 0.00001 0.00000 0.00003 0.00003 2.02946 R16 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 A1 1.80467 -0.00003 0.00000 -0.00019 -0.00019 1.80448 A2 2.07411 0.00002 0.00000 0.00016 0.00016 2.07427 A3 2.08789 0.00002 0.00000 0.00029 0.00029 2.08817 A4 1.59553 -0.00002 0.00000 -0.00038 -0.00038 1.59515 A5 1.76426 -0.00001 0.00000 -0.00005 -0.00005 1.76422 A6 2.00171 -0.00001 0.00000 -0.00016 -0.00016 2.00156 A7 2.12344 0.00010 0.00000 0.00044 0.00044 2.12388 A8 2.05007 -0.00004 0.00000 -0.00025 -0.00025 2.04981 A9 2.05014 -0.00005 0.00000 -0.00038 -0.00038 2.04976 A10 1.80461 -0.00003 0.00000 -0.00012 -0.00012 1.80449 A11 2.07427 0.00001 0.00000 0.00020 0.00020 2.07447 A12 2.08776 0.00004 0.00000 0.00027 0.00027 2.08803 A13 1.59541 -0.00002 0.00000 -0.00026 -0.00026 1.59515 A14 1.76460 -0.00002 0.00000 -0.00063 -0.00063 1.76397 A15 2.00160 -0.00001 0.00000 0.00004 0.00004 2.00164 A16 1.80461 -0.00003 0.00000 -0.00012 -0.00012 1.80449 A17 1.76460 -0.00002 0.00000 -0.00063 -0.00063 1.76397 A18 1.59541 -0.00002 0.00000 -0.00026 -0.00026 1.59515 A19 2.08776 0.00004 0.00000 0.00027 0.00027 2.08803 A20 2.07427 0.00001 0.00000 0.00020 0.00020 2.07447 A21 2.00160 -0.00001 0.00000 0.00004 0.00004 2.00164 A22 2.12344 0.00010 0.00000 0.00044 0.00044 2.12388 A23 2.05014 -0.00005 0.00000 -0.00038 -0.00038 2.04976 A24 2.05007 -0.00004 0.00000 -0.00025 -0.00025 2.04981 A25 1.80467 -0.00003 0.00000 -0.00019 -0.00019 1.80448 A26 1.76426 -0.00001 0.00000 -0.00005 -0.00005 1.76422 A27 1.59553 -0.00002 0.00000 -0.00038 -0.00038 1.59515 A28 2.08789 0.00002 0.00000 0.00029 0.00029 2.08817 A29 2.07411 0.00002 0.00000 0.00016 0.00016 2.07427 A30 2.00171 -0.00001 0.00000 -0.00016 -0.00016 2.00156 D1 -1.12990 -0.00001 0.00000 -0.00006 -0.00006 -1.12996 D2 1.63851 -0.00001 0.00000 -0.00074 -0.00074 1.63777 D3 0.60178 -0.00004 0.00000 -0.00057 -0.00057 0.60121 D4 -2.91299 -0.00003 0.00000 -0.00125 -0.00125 -2.91424 D5 -3.07202 0.00001 0.00000 -0.00001 -0.00001 -3.07203 D6 -0.30361 0.00001 0.00000 -0.00069 -0.00069 -0.30430 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17065 -0.00001 0.00000 -0.00022 -0.00022 -2.17087 D9 2.09656 0.00001 0.00000 0.00003 0.00003 2.09659 D10 -2.09656 -0.00001 0.00000 -0.00003 -0.00003 -2.09659 D11 2.01598 -0.00002 0.00000 -0.00025 -0.00025 2.01572 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17065 0.00001 0.00000 0.00022 0.00022 2.17087 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01598 0.00002 0.00000 0.00025 0.00025 -2.01572 D16 1.12987 0.00000 0.00000 0.00010 0.00010 1.12997 D17 -0.60169 0.00004 0.00000 0.00041 0.00041 -0.60128 D18 3.07230 -0.00003 0.00000 -0.00064 -0.00064 3.07166 D19 -1.63853 0.00000 0.00000 0.00075 0.00075 -1.63778 D20 2.91310 0.00004 0.00000 0.00107 0.00107 2.91416 D21 0.30391 -0.00003 0.00000 0.00001 0.00001 0.30392 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17063 0.00002 0.00000 -0.00002 -0.00002 2.17061 D24 -2.09668 0.00000 0.00000 -0.00011 -0.00011 -2.09680 D25 2.09668 0.00000 0.00000 0.00011 0.00011 2.09680 D26 -2.01587 0.00002 0.00000 0.00010 0.00010 -2.01578 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17063 -0.00002 0.00000 0.00002 0.00002 -2.17061 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01587 -0.00002 0.00000 -0.00010 -0.00010 2.01578 D31 -1.12987 0.00000 0.00000 -0.00010 -0.00010 -1.12997 D32 1.63853 0.00000 0.00000 -0.00075 -0.00075 1.63778 D33 -3.07230 0.00003 0.00000 0.00064 0.00064 -3.07166 D34 -0.30391 0.00003 0.00000 -0.00001 -0.00001 -0.30392 D35 0.60169 -0.00004 0.00000 -0.00041 -0.00041 0.60128 D36 -2.91310 -0.00004 0.00000 -0.00107 -0.00107 -2.91416 D37 1.12990 0.00001 0.00000 0.00006 0.00006 1.12996 D38 3.07202 -0.00001 0.00000 0.00001 0.00001 3.07203 D39 -0.60178 0.00004 0.00000 0.00057 0.00057 -0.60121 D40 -1.63851 0.00001 0.00000 0.00074 0.00074 -1.63777 D41 0.30361 -0.00001 0.00000 0.00069 0.00069 0.30430 D42 2.91299 0.00003 0.00000 0.00125 0.00125 2.91424 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002156 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-3.681806D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691826 1.004422 1.069875 2 6 0 0.371387 0.182366 1.389774 3 6 0 0.371494 -1.161568 1.069863 4 6 0 0.371494 -1.161568 -1.069863 5 6 0 0.371387 0.182366 -1.389774 6 6 0 -0.691826 1.004422 -1.069875 7 1 0 -1.686405 0.599275 1.096035 8 1 0 -0.630632 2.056562 1.276307 9 1 0 1.324447 0.650204 1.566843 10 1 0 -0.557217 -1.700838 1.096019 11 1 0 1.241529 -1.756453 1.276032 12 1 0 1.241529 -1.756453 -1.276032 13 1 0 -0.557217 -1.700838 -1.096019 14 1 0 1.324447 0.650204 -1.566843 15 1 0 -0.630632 2.056562 -1.276307 16 1 0 -1.686405 0.599275 -1.096035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381498 0.000000 3 C 2.412916 1.381485 0.000000 4 C 3.225003 2.802851 2.139725 0.000000 5 C 2.802870 2.779549 2.802851 1.381485 0.000000 6 C 2.139751 2.802870 3.225003 2.412916 1.381498 7 H 1.074251 2.120048 2.708542 3.467942 3.253854 8 H 1.073944 2.128269 3.376867 4.106717 3.409493 9 H 2.106610 1.076358 2.106567 3.338091 3.141461 10 H 2.708733 2.120154 1.074244 2.417511 3.253910 11 H 3.376803 2.128169 1.073944 2.571784 3.409206 12 H 4.106529 3.409206 2.571784 1.073944 2.128169 13 H 3.468090 3.253910 2.417511 1.074244 2.120154 14 H 3.338130 3.141461 3.338091 2.106567 1.076358 15 H 2.572025 3.409493 4.106717 3.376867 2.128269 16 H 2.417539 3.253854 3.467942 2.708542 2.120048 6 7 8 9 10 6 C 0.000000 7 H 2.417539 0.000000 8 H 2.572025 1.808546 0.000000 9 H 3.338130 3.047865 2.425817 0.000000 10 H 3.468090 2.562339 3.762439 3.047906 0.000000 11 H 4.106529 3.762267 4.247831 2.425581 1.808587 12 H 3.376803 4.443979 4.955654 3.725696 2.977450 13 H 2.708733 3.372044 4.444251 4.019812 2.192038 14 H 2.106610 4.019793 3.726080 3.133686 4.019812 15 H 1.073944 2.977641 2.552613 3.726080 4.444251 16 H 1.074251 2.192069 2.977641 4.019793 3.372044 11 12 13 14 15 11 H 0.000000 12 H 2.552064 0.000000 13 H 2.977450 1.808587 0.000000 14 H 3.725696 2.425581 3.047906 0.000000 15 H 4.955654 4.247831 3.762439 2.425817 0.000000 16 H 4.443979 3.762267 2.562339 3.047865 1.808546 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371488 -1.161620 1.069875 2 6 0 -0.371488 0.182330 1.389774 3 6 0 0.691647 1.004461 1.069863 4 6 0 0.691647 1.004461 -1.069863 5 6 0 -0.371488 0.182330 -1.389774 6 6 0 -0.371488 -1.161620 -1.069875 7 1 0 0.557385 -1.700625 1.096035 8 1 0 -1.241278 -1.756773 1.276307 9 1 0 -1.324560 0.650142 1.566843 10 1 0 1.686337 0.599604 1.096019 11 1 0 0.630091 2.056631 1.276032 12 1 0 0.630091 2.056631 -1.276032 13 1 0 1.686337 0.599604 -1.096019 14 1 0 -1.324560 0.650142 -1.566843 15 1 0 -1.241278 -1.756773 -1.276307 16 1 0 0.557385 -1.700625 -1.096035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345901 3.7592761 2.3802500 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8333454936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_boat_TS_QST3_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974093 0.000000 0.000000 0.226150 Ang= 26.14 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802450 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000643 -0.000046452 0.000021202 2 6 -0.000007060 0.000002035 -0.000029505 3 6 -0.000001451 0.000035461 0.000018054 4 6 -0.000001451 0.000035461 -0.000018054 5 6 -0.000007060 0.000002035 0.000029505 6 6 0.000000643 -0.000046452 -0.000021202 7 1 -0.000003206 0.000001125 0.000002861 8 1 0.000015684 -0.000006919 -0.000007597 9 1 0.000007601 0.000006394 0.000016798 10 1 -0.000004747 0.000005489 0.000008359 11 1 -0.000007464 0.000002867 0.000006167 12 1 -0.000007464 0.000002867 -0.000006167 13 1 -0.000004747 0.000005489 -0.000008359 14 1 0.000007601 0.000006394 -0.000016798 15 1 0.000015684 -0.000006919 0.000007597 16 1 -0.000003206 0.000001125 -0.000002861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046452 RMS 0.000015935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043458 RMS 0.000012599 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07332 0.00676 0.01407 0.01524 0.02455 Eigenvalues --- 0.02783 0.03196 0.04413 0.05189 0.05553 Eigenvalues --- 0.06398 0.06678 0.06703 0.06903 0.07420 Eigenvalues --- 0.07594 0.07983 0.08318 0.08565 0.08817 Eigenvalues --- 0.09385 0.09807 0.11509 0.14995 0.15004 Eigenvalues --- 0.15963 0.19310 0.23955 0.36434 0.36473 Eigenvalues --- 0.36676 0.36698 0.36702 0.36720 0.36735 Eigenvalues --- 0.36737 0.36737 0.36775 0.41996 0.43671 Eigenvalues --- 0.46380 0.525401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.55894 -0.55211 -0.14679 -0.14679 0.14126 R10 D4 D42 D20 D36 1 0.14126 -0.12058 0.12058 -0.11738 0.11738 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05304 -0.14679 -0.00001 -0.07332 2 R2 -0.58312 0.55894 0.00000 0.00676 3 R3 0.00301 -0.00402 0.00000 0.01407 4 R4 0.00409 -0.00246 0.00000 0.01524 5 R5 -0.05303 0.14126 0.00000 0.02455 6 R6 0.00000 -0.00195 0.00003 0.02783 7 R7 0.58315 -0.55211 0.00001 0.03196 8 R8 -0.00301 0.00182 0.00000 0.04413 9 R9 -0.00409 0.00229 0.00000 0.05189 10 R10 -0.05303 0.14126 0.00000 0.05553 11 R11 -0.00409 0.00229 0.00000 0.06398 12 R12 -0.00301 0.00182 0.00000 0.06678 13 R13 0.05304 -0.14679 -0.00001 0.06703 14 R14 0.00000 -0.00195 0.00000 0.06903 15 R15 0.00409 -0.00246 0.00001 0.07420 16 R16 0.00301 -0.00402 0.00001 0.07594 17 A1 0.10996 -0.09323 0.00000 0.07983 18 A2 -0.01437 0.04694 0.00000 0.08318 19 A3 -0.04453 0.04311 0.00002 0.08565 20 A4 -0.00001 -0.10964 0.00000 0.08817 21 A5 0.04290 -0.00494 0.00002 0.09385 22 A6 -0.02094 0.01544 0.00000 0.09807 23 A7 0.00000 0.00015 0.00001 0.11509 24 A8 -0.00678 0.01252 0.00000 0.14995 25 A9 0.00678 -0.01345 0.00000 0.15004 26 A10 -0.10998 0.09924 0.00000 0.15963 27 A11 0.01437 -0.04626 0.00000 0.19310 28 A12 0.04450 -0.03473 -0.00005 0.23955 29 A13 0.00004 0.09711 0.00000 0.36434 30 A14 -0.04291 -0.00594 0.00002 0.36473 31 A15 0.02093 -0.01633 0.00000 0.36676 32 A16 -0.10998 0.09924 0.00000 0.36698 33 A17 -0.04291 -0.00594 0.00000 0.36702 34 A18 0.00004 0.09711 0.00000 0.36720 35 A19 0.04450 -0.03473 0.00000 0.36735 36 A20 0.01437 -0.04626 0.00000 0.36737 37 A21 0.02093 -0.01633 0.00000 0.36737 38 A22 0.00000 0.00015 -0.00001 0.36775 39 A23 0.00678 -0.01345 0.00000 0.41996 40 A24 -0.00678 0.01252 0.00000 0.43671 41 A25 0.10996 -0.09323 0.00000 0.46380 42 A26 0.04290 -0.00494 -0.00009 0.52540 43 A27 -0.00001 -0.10964 0.000001000.00000 44 A28 -0.04453 0.04311 0.000001000.00000 45 A29 -0.01437 0.04694 0.000001000.00000 46 A30 -0.02094 0.01544 0.000001000.00000 47 D1 -0.05550 0.05493 0.000001000.00000 48 D2 -0.05411 0.04983 0.000001000.00000 49 D3 0.00533 -0.11548 0.000001000.00000 50 D4 0.00672 -0.12058 0.000001000.00000 51 D5 -0.16503 0.10610 0.000001000.00000 52 D6 -0.16364 0.10099 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01300 -0.00816 0.000001000.00000 55 D9 0.00332 0.00166 0.000001000.00000 56 D10 -0.00332 -0.00166 0.000001000.00000 57 D11 -0.01632 -0.00981 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01300 0.00816 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01632 0.00981 0.000001000.00000 62 D16 -0.05546 0.04218 0.000001000.00000 63 D17 0.00537 -0.11720 0.000001000.00000 64 D18 -0.16500 0.08798 0.000001000.00000 65 D19 -0.05409 0.04199 0.000001000.00000 66 D20 0.00674 -0.11738 0.000001000.00000 67 D21 -0.16363 0.08780 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01300 -0.00115 0.000001000.00000 70 D24 0.00332 0.00356 0.000001000.00000 71 D25 -0.00332 -0.00356 0.000001000.00000 72 D26 -0.01632 -0.00470 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01300 0.00115 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01632 0.00470 0.000001000.00000 77 D31 0.05546 -0.04218 0.000001000.00000 78 D32 0.05409 -0.04199 0.000001000.00000 79 D33 0.16500 -0.08798 0.000001000.00000 80 D34 0.16363 -0.08780 0.000001000.00000 81 D35 -0.00537 0.11720 0.000001000.00000 82 D36 -0.00674 0.11738 0.000001000.00000 83 D37 0.05550 -0.05493 0.000001000.00000 84 D38 0.16503 -0.10610 0.000001000.00000 85 D39 -0.00533 0.11548 0.000001000.00000 86 D40 0.05411 -0.04983 0.000001000.00000 87 D41 0.16364 -0.10099 0.000001000.00000 88 D42 -0.00672 0.12058 0.000001000.00000 RFO step: Lambda0=7.028167839D-10 Lambda=-7.61262519D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014146 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.08D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61065 -0.00004 0.00000 -0.00009 -0.00009 2.61056 R2 4.04354 0.00001 0.00000 0.00025 0.00025 4.04380 R3 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R4 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R5 2.61063 -0.00004 0.00000 -0.00008 -0.00008 2.61055 R6 2.03402 0.00001 0.00000 0.00002 0.00002 2.03405 R7 4.04349 0.00003 0.00000 0.00031 0.00031 4.04380 R8 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R10 2.61063 -0.00004 0.00000 -0.00008 -0.00008 2.61055 R11 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R12 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R13 2.61065 -0.00004 0.00000 -0.00009 -0.00009 2.61056 R14 2.03402 0.00001 0.00000 0.00002 0.00002 2.03405 R15 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R16 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 A1 1.80448 0.00001 0.00000 -0.00003 -0.00003 1.80444 A2 2.07427 0.00000 0.00000 0.00010 0.00010 2.07437 A3 2.08817 -0.00001 0.00000 -0.00007 -0.00007 2.08810 A4 1.59515 0.00000 0.00000 0.00000 0.00000 1.59515 A5 1.76422 -0.00001 0.00000 -0.00015 -0.00015 1.76407 A6 2.00156 0.00000 0.00000 0.00008 0.00008 2.00164 A7 2.12388 -0.00003 0.00000 -0.00014 -0.00014 2.12374 A8 2.04981 0.00002 0.00000 0.00010 0.00010 2.04991 A9 2.04976 0.00002 0.00000 0.00014 0.00014 2.04990 A10 1.80449 0.00000 0.00000 -0.00004 -0.00004 1.80444 A11 2.07447 -0.00001 0.00000 -0.00010 -0.00010 2.07437 A12 2.08803 0.00000 0.00000 0.00006 0.00006 2.08809 A13 1.59515 0.00000 0.00000 0.00001 0.00001 1.59516 A14 1.76397 0.00000 0.00000 0.00010 0.00010 1.76407 A15 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 A16 1.80449 0.00000 0.00000 -0.00004 -0.00004 1.80444 A17 1.76397 0.00000 0.00000 0.00010 0.00010 1.76407 A18 1.59515 0.00000 0.00000 0.00001 0.00001 1.59516 A19 2.08803 0.00000 0.00000 0.00006 0.00006 2.08809 A20 2.07447 -0.00001 0.00000 -0.00010 -0.00010 2.07437 A21 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 A22 2.12388 -0.00003 0.00000 -0.00014 -0.00014 2.12374 A23 2.04976 0.00002 0.00000 0.00014 0.00014 2.04990 A24 2.04981 0.00002 0.00000 0.00010 0.00010 2.04991 A25 1.80448 0.00001 0.00000 -0.00003 -0.00003 1.80444 A26 1.76422 -0.00001 0.00000 -0.00015 -0.00015 1.76407 A27 1.59515 0.00000 0.00000 0.00000 0.00000 1.59515 A28 2.08817 -0.00001 0.00000 -0.00007 -0.00007 2.08810 A29 2.07427 0.00000 0.00000 0.00010 0.00010 2.07437 A30 2.00156 0.00000 0.00000 0.00008 0.00008 2.00164 D1 -1.12996 -0.00001 0.00000 -0.00016 -0.00016 -1.13012 D2 1.63777 0.00000 0.00000 0.00016 0.00016 1.63794 D3 0.60121 0.00000 0.00000 -0.00015 -0.00015 0.60106 D4 -2.91424 0.00001 0.00000 0.00017 0.00017 -2.91407 D5 -3.07203 0.00000 0.00000 0.00008 0.00008 -3.07195 D6 -0.30430 0.00001 0.00000 0.00040 0.00040 -0.30389 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17087 0.00001 0.00000 0.00016 0.00016 -2.17072 D9 2.09659 0.00001 0.00000 0.00009 0.00009 2.09668 D10 -2.09659 -0.00001 0.00000 -0.00009 -0.00009 -2.09668 D11 2.01572 0.00000 0.00000 0.00006 0.00006 2.01579 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17087 -0.00001 0.00000 -0.00016 -0.00016 2.17072 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01572 0.00000 0.00000 -0.00006 -0.00006 -2.01579 D16 1.12997 0.00000 0.00000 0.00016 0.00016 1.13012 D17 -0.60128 0.00000 0.00000 0.00020 0.00020 -0.60108 D18 3.07166 0.00001 0.00000 0.00028 0.00028 3.07194 D19 -1.63778 0.00000 0.00000 -0.00016 -0.00016 -1.63794 D20 2.91416 -0.00001 0.00000 -0.00012 -0.00012 2.91405 D21 0.30392 0.00000 0.00000 -0.00004 -0.00004 0.30388 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17061 0.00000 0.00000 0.00009 0.00009 2.17070 D24 -2.09680 0.00001 0.00000 0.00011 0.00011 -2.09669 D25 2.09680 -0.00001 0.00000 -0.00011 -0.00011 2.09669 D26 -2.01578 0.00000 0.00000 -0.00002 -0.00002 -2.01579 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17061 0.00000 0.00000 -0.00009 -0.00009 -2.17070 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01578 0.00000 0.00000 0.00002 0.00002 2.01579 D31 -1.12997 0.00000 0.00000 -0.00016 -0.00016 -1.13012 D32 1.63778 0.00000 0.00000 0.00016 0.00016 1.63794 D33 -3.07166 -0.00001 0.00000 -0.00028 -0.00028 -3.07194 D34 -0.30392 0.00000 0.00000 0.00004 0.00004 -0.30388 D35 0.60128 0.00000 0.00000 -0.00020 -0.00020 0.60108 D36 -2.91416 0.00001 0.00000 0.00012 0.00012 -2.91405 D37 1.12996 0.00001 0.00000 0.00016 0.00016 1.13012 D38 3.07203 0.00000 0.00000 -0.00008 -0.00008 3.07195 D39 -0.60121 0.00000 0.00000 0.00015 0.00015 -0.60106 D40 -1.63777 0.00000 0.00000 -0.00016 -0.00016 -1.63794 D41 0.30430 -0.00001 0.00000 -0.00040 -0.00040 0.30389 D42 2.91424 -0.00001 0.00000 -0.00017 -0.00017 2.91407 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000425 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-3.771138D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1398 3.3674 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1397 1.5482 3.3674 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3889 60.904 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8471 121.6374 113.0377 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6436 121.88 112.9114 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.3953 112.077 112.9205 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.0822 98.0668 111.4211 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6807 116.4819 106.655 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6891 125.2742 125.2742 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4455 118.9981 115.7236 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4427 115.7236 118.9981 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3896 100.0 60.904 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8586 113.0377 121.6374 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.6352 112.9114 121.88 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3952 112.9205 112.077 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.068 111.4211 98.0668 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6853 106.655 116.4819 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3896 100.0 60.904 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.068 111.4211 98.0668 -DE/DX = 0.0 ! ! A18 A(3,4,13) 91.3952 112.9205 112.077 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.6352 112.9114 121.88 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.8586 113.0377 121.6374 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6853 106.655 116.4819 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6891 125.2742 125.2742 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4427 115.7236 118.9981 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4455 118.9981 115.7236 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3889 60.904 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.0822 98.0668 111.4211 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.3953 112.077 112.9205 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.6436 121.88 112.9114 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.8471 121.6374 113.0377 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6807 116.4819 106.655 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.742 -98.6403 -118.6917 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 93.8375 80.5896 60.5607 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.4469 0.7032 1.6209 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -166.9736 179.9331 -179.1267 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -176.0144 -179.6074 122.8095 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -17.4349 -0.3775 -57.9381 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -124.3818 -122.1125 -119.5922 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 120.1257 114.966 120.3974 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -120.1257 -114.966 -120.3974 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 115.4925 122.9215 120.0103 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.3818 122.1125 119.5922 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -115.4925 -122.9215 -120.0103 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7423 118.6917 98.6403 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -34.4506 -1.6209 -0.7032 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 175.9934 -122.8095 179.6074 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -93.8377 -60.5607 -80.5896 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) 166.9693 179.1267 -179.9331 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 17.4134 57.9381 0.3775 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 124.3668 119.5922 122.1125 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -120.1377 -120.3974 -114.966 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 120.1377 120.3974 114.966 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -115.4955 -120.0103 -122.9215 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -124.3668 -119.5922 -122.1125 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 115.4955 120.0103 122.9215 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7423 -118.6917 -98.6403 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 93.8377 60.5607 80.5896 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -175.9934 122.8095 -179.6074 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -17.4134 -57.9381 -0.3775 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 34.4506 1.6209 0.7032 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -166.9693 -179.1267 179.9331 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.742 98.6403 118.6917 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 176.0144 179.6074 -122.8095 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -34.4469 -0.7032 -1.6209 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -93.8375 -80.5896 -60.5607 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 17.4349 0.3775 57.9381 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 166.9736 -179.9331 179.1267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691826 1.004422 1.069875 2 6 0 0.371387 0.182366 1.389774 3 6 0 0.371494 -1.161568 1.069863 4 6 0 0.371494 -1.161568 -1.069863 5 6 0 0.371387 0.182366 -1.389774 6 6 0 -0.691826 1.004422 -1.069875 7 1 0 -1.686405 0.599275 1.096035 8 1 0 -0.630632 2.056562 1.276307 9 1 0 1.324447 0.650204 1.566843 10 1 0 -0.557217 -1.700838 1.096019 11 1 0 1.241529 -1.756453 1.276032 12 1 0 1.241529 -1.756453 -1.276032 13 1 0 -0.557217 -1.700838 -1.096019 14 1 0 1.324447 0.650204 -1.566843 15 1 0 -0.630632 2.056562 -1.276307 16 1 0 -1.686405 0.599275 -1.096035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381498 0.000000 3 C 2.412916 1.381485 0.000000 4 C 3.225003 2.802851 2.139725 0.000000 5 C 2.802870 2.779549 2.802851 1.381485 0.000000 6 C 2.139751 2.802870 3.225003 2.412916 1.381498 7 H 1.074251 2.120048 2.708542 3.467942 3.253854 8 H 1.073944 2.128269 3.376867 4.106717 3.409493 9 H 2.106610 1.076358 2.106567 3.338091 3.141461 10 H 2.708733 2.120154 1.074244 2.417511 3.253910 11 H 3.376803 2.128169 1.073944 2.571784 3.409206 12 H 4.106529 3.409206 2.571784 1.073944 2.128169 13 H 3.468090 3.253910 2.417511 1.074244 2.120154 14 H 3.338130 3.141461 3.338091 2.106567 1.076358 15 H 2.572025 3.409493 4.106717 3.376867 2.128269 16 H 2.417539 3.253854 3.467942 2.708542 2.120048 6 7 8 9 10 6 C 0.000000 7 H 2.417539 0.000000 8 H 2.572025 1.808546 0.000000 9 H 3.338130 3.047865 2.425817 0.000000 10 H 3.468090 2.562339 3.762439 3.047906 0.000000 11 H 4.106529 3.762267 4.247831 2.425581 1.808587 12 H 3.376803 4.443979 4.955654 3.725696 2.977450 13 H 2.708733 3.372044 4.444251 4.019812 2.192038 14 H 2.106610 4.019793 3.726080 3.133686 4.019812 15 H 1.073944 2.977641 2.552613 3.726080 4.444251 16 H 1.074251 2.192069 2.977641 4.019793 3.372044 11 12 13 14 15 11 H 0.000000 12 H 2.552064 0.000000 13 H 2.977450 1.808587 0.000000 14 H 3.725696 2.425581 3.047906 0.000000 15 H 4.955654 4.247831 3.762439 2.425817 0.000000 16 H 4.443979 3.762267 2.562339 3.047865 1.808546 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371488 -1.161620 1.069875 2 6 0 -0.371488 0.182330 1.389774 3 6 0 0.691647 1.004461 1.069863 4 6 0 0.691647 1.004461 -1.069863 5 6 0 -0.371488 0.182330 -1.389774 6 6 0 -0.371488 -1.161620 -1.069875 7 1 0 0.557385 -1.700625 1.096035 8 1 0 -1.241278 -1.756773 1.276307 9 1 0 -1.324560 0.650142 1.566843 10 1 0 1.686337 0.599604 1.096019 11 1 0 0.630091 2.056631 1.276032 12 1 0 0.630091 2.056631 -1.276032 13 1 0 1.686337 0.599604 -1.096019 14 1 0 -1.324560 0.650142 -1.566843 15 1 0 -1.241278 -1.756773 -1.276307 16 1 0 0.557385 -1.700625 -1.096035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345901 3.7592761 2.3802500 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03907 -0.94470 -0.87853 Alpha occ. eigenvalues -- -0.77586 -0.72506 -0.66472 -0.62737 -0.61205 Alpha occ. eigenvalues -- -0.56346 -0.54067 -0.52287 -0.50444 -0.48521 Alpha occ. eigenvalues -- -0.47659 -0.31354 -0.29211 Alpha virt. eigenvalues -- 0.14559 0.17073 0.26437 0.28742 0.30575 Alpha virt. eigenvalues -- 0.31836 0.34072 0.35697 0.37637 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43029 0.48102 0.53549 Alpha virt. eigenvalues -- 0.59314 0.63306 0.84101 0.87181 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00485 1.01016 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12989 1.16179 1.18654 Alpha virt. eigenvalues -- 1.25690 1.25779 1.31741 1.32585 1.32649 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37355 1.40830 1.41335 Alpha virt. eigenvalues -- 1.43863 1.46671 1.47394 1.61233 1.78577 Alpha virt. eigenvalues -- 1.84857 1.86665 1.97394 2.11062 2.63483 Alpha virt. eigenvalues -- 2.69567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342168 0.439220 -0.105766 -0.020010 -0.033010 0.081188 2 C 0.439220 5.281943 0.439254 -0.033013 -0.086060 -0.033010 3 C -0.105766 0.439254 5.342216 0.081133 -0.033013 -0.020010 4 C -0.020010 -0.033013 0.081133 5.342216 0.439254 -0.105766 5 C -0.033010 -0.086060 -0.033013 0.439254 5.281943 0.439220 6 C 0.081188 -0.033010 -0.020010 -0.105766 0.439220 5.342168 7 H 0.395174 -0.054308 0.000909 0.000333 -0.000075 -0.016296 8 H 0.392453 -0.044209 0.003245 0.000120 0.000417 -0.009496 9 H -0.043484 0.407757 -0.043491 0.000476 -0.000292 0.000474 10 H 0.000909 -0.054282 0.395176 -0.016295 -0.000075 0.000332 11 H 0.003246 -0.044228 0.392455 -0.009500 0.000418 0.000120 12 H 0.000120 0.000418 -0.009500 0.392455 -0.044228 0.003246 13 H 0.000332 -0.000075 -0.016295 0.395176 -0.054282 0.000909 14 H 0.000474 -0.000292 0.000476 -0.043491 0.407757 -0.043484 15 H -0.009496 0.000417 0.000120 0.003245 -0.044209 0.392453 16 H -0.016296 -0.000075 0.000333 0.000909 -0.054308 0.395174 7 8 9 10 11 12 1 C 0.395174 0.392453 -0.043484 0.000909 0.003246 0.000120 2 C -0.054308 -0.044209 0.407757 -0.054282 -0.044228 0.000418 3 C 0.000909 0.003245 -0.043491 0.395176 0.392455 -0.009500 4 C 0.000333 0.000120 0.000476 -0.016295 -0.009500 0.392455 5 C -0.000075 0.000417 -0.000292 -0.000075 0.000418 -0.044228 6 C -0.016296 -0.009496 0.000474 0.000332 0.000120 0.003246 7 H 0.477468 -0.023491 0.002375 0.001744 -0.000029 -0.000004 8 H -0.023491 0.468330 -0.002370 -0.000029 -0.000059 -0.000001 9 H 0.002375 -0.002370 0.469800 0.002374 -0.002371 -0.000007 10 H 0.001744 -0.000029 0.002374 0.477422 -0.023486 0.000227 11 H -0.000029 -0.000059 -0.002371 -0.023486 0.468336 -0.000082 12 H -0.000004 -0.000001 -0.000007 0.000227 -0.000082 0.468336 13 H -0.000069 -0.000004 -0.000006 -0.001578 0.000227 -0.023486 14 H -0.000006 -0.000007 0.000041 -0.000006 -0.000007 -0.002371 15 H 0.000227 -0.000081 -0.000007 -0.000004 -0.000001 -0.000059 16 H -0.001577 0.000227 -0.000006 -0.000069 -0.000004 -0.000029 13 14 15 16 1 C 0.000332 0.000474 -0.009496 -0.016296 2 C -0.000075 -0.000292 0.000417 -0.000075 3 C -0.016295 0.000476 0.000120 0.000333 4 C 0.395176 -0.043491 0.003245 0.000909 5 C -0.054282 0.407757 -0.044209 -0.054308 6 C 0.000909 -0.043484 0.392453 0.395174 7 H -0.000069 -0.000006 0.000227 -0.001577 8 H -0.000004 -0.000007 -0.000081 0.000227 9 H -0.000006 0.000041 -0.000007 -0.000006 10 H -0.001578 -0.000006 -0.000004 -0.000069 11 H 0.000227 -0.000007 -0.000001 -0.000004 12 H -0.023486 -0.002371 -0.000059 -0.000029 13 H 0.477422 0.002374 -0.000029 0.001744 14 H 0.002374 0.469800 -0.002370 0.002375 15 H -0.000029 -0.002370 0.468330 -0.023491 16 H 0.001744 0.002375 -0.023491 0.477468 Mulliken charges: 1 1 C -0.427224 2 C -0.219456 3 C -0.427241 4 C -0.427241 5 C -0.219456 6 C -0.427224 7 H 0.217625 8 H 0.214955 9 H 0.208736 10 H 0.217640 11 H 0.214964 12 H 0.214964 13 H 0.217640 14 H 0.208736 15 H 0.214955 16 H 0.217625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005357 2 C -0.010720 3 C 0.005363 4 C 0.005363 5 C -0.010720 6 C 0.005357 Electronic spatial extent (au): = 587.7828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1424 Y= -0.0696 Z= 0.0000 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0606 YY= -35.7971 ZZ= -44.8256 XY= 0.1703 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8338 YY= 3.0973 ZZ= -5.9312 XY= 0.1703 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2819 YYY= 1.3926 ZZZ= 0.0000 XYY= -0.2878 XXY= -1.3884 XXZ= 0.0000 XZZ= -2.0178 YZZ= 0.9872 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5328 YYYY= -267.3051 ZZZZ= -435.1400 XXXY= -44.7516 XXXZ= 0.0000 YYYX= -41.7347 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2847 XXZZ= -83.8510 YYZZ= -108.6132 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0083 N-N= 2.288333454936D+02 E-N=-9.960119280643D+02 KE= 2.312133335823D+02 Symmetry A' KE= 1.154364044915D+02 Symmetry A" KE= 1.157769290909D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP63|FTS|RHF|3-21G|C6H10|AM1410|28-Nov-201 3|0||# opt=qst3 freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,-0.6918264181,1.0044224897,1.0698754067|C,0.3713873629,0.1823655 008,1.3897744573|C,0.3714938256,-1.1615678084,1.0698626514|C,0.3714938 256,-1.1615678084,-1.0698626514|C,0.3713873629,0.1823655008,-1.3897744 573|C,-0.6918264181,1.0044224897,-1.0698754067|H,-1.6864047031,0.59927 51132,1.0960345063|H,-0.6306319003,2.0565619211,1.2763066284|H,1.32444 65395,0.6502035392,1.5668427848|H,-0.5572172076,-1.7008377306,1.096018 9684|H,1.2415294978,-1.7564530209,1.2760319704|H,1.2415294978,-1.75645 30209,-1.2760319704|H,-0.5572172076,-1.7008377306,-1.0960189684|H,1.32 44465395,0.6502035392,-1.5668427848|H,-0.6306319003,2.0565619211,-1.27 63066284|H,-1.6864047031,0.5992751132,-1.0960345063||Version=EM64W-G09 RevD.01|State=1-A'|HF=-231.6028025|RMSD=8.186e-009|RMSF=1.594e-005|Dip ole=-0.0559318,-0.0275562,0.|Quadrupole=2.1069526,2.3027259,-4.4096785 ,-0.1266746,0.,0.|PG=CS [X(C6H10)]||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 08:26:26 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rdyearphylab\MAM_boat_TS_QST3_3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6918264181,1.0044224897,1.0698754067 C,0,0.3713873629,0.1823655008,1.3897744573 C,0,0.3714938256,-1.1615678084,1.0698626514 C,0,0.3714938256,-1.1615678084,-1.0698626514 C,0,0.3713873629,0.1823655008,-1.3897744573 C,0,-0.6918264181,1.0044224897,-1.0698754067 H,0,-1.6864047031,0.5992751132,1.0960345063 H,0,-0.6306319003,2.0565619211,1.2763066284 H,0,1.3244465395,0.6502035392,1.5668427848 H,0,-0.5572172076,-1.7008377306,1.0960189684 H,0,1.2415294978,-1.7564530209,1.2760319704 H,0,1.2415294978,-1.7564530209,-1.2760319704 H,0,-0.5572172076,-1.7008377306,-1.0960189684 H,0,1.3244465395,0.6502035392,-1.5668427848 H,0,-0.6306319003,2.0565619211,-1.2763066284 H,0,-1.6864047031,0.5992751132,-1.0960345063 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1398 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1397 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3889 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8471 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.6436 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 91.3953 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.0822 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6807 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6891 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4455 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4427 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3896 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.8586 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.6352 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 91.3952 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.068 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6853 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3896 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.068 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 91.3952 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.6352 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.8586 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.6853 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6891 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4427 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4455 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3889 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 101.0822 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 91.3953 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.6436 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 118.8471 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6807 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.742 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 93.8375 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 34.4469 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -166.9736 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -176.0144 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -17.4349 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -124.3818 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 120.1257 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -120.1257 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 115.4925 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 124.3818 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -115.4925 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7423 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -34.4506 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 175.9934 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) -93.8377 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) 166.9693 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) 17.4134 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) 124.3668 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) -120.1377 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 120.1377 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) -115.4955 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) -124.3668 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) 115.4955 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7423 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) 93.8377 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) -175.9934 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) -17.4134 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 34.4506 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) -166.9693 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.742 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 176.0144 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -34.4469 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) -93.8375 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) 17.4349 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) 166.9736 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691826 1.004422 1.069875 2 6 0 0.371387 0.182366 1.389774 3 6 0 0.371494 -1.161568 1.069863 4 6 0 0.371494 -1.161568 -1.069863 5 6 0 0.371387 0.182366 -1.389774 6 6 0 -0.691826 1.004422 -1.069875 7 1 0 -1.686405 0.599275 1.096035 8 1 0 -0.630632 2.056562 1.276307 9 1 0 1.324447 0.650204 1.566843 10 1 0 -0.557217 -1.700838 1.096019 11 1 0 1.241529 -1.756453 1.276032 12 1 0 1.241529 -1.756453 -1.276032 13 1 0 -0.557217 -1.700838 -1.096019 14 1 0 1.324447 0.650204 -1.566843 15 1 0 -0.630632 2.056562 -1.276307 16 1 0 -1.686405 0.599275 -1.096035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381498 0.000000 3 C 2.412916 1.381485 0.000000 4 C 3.225003 2.802851 2.139725 0.000000 5 C 2.802870 2.779549 2.802851 1.381485 0.000000 6 C 2.139751 2.802870 3.225003 2.412916 1.381498 7 H 1.074251 2.120048 2.708542 3.467942 3.253854 8 H 1.073944 2.128269 3.376867 4.106717 3.409493 9 H 2.106610 1.076358 2.106567 3.338091 3.141461 10 H 2.708733 2.120154 1.074244 2.417511 3.253910 11 H 3.376803 2.128169 1.073944 2.571784 3.409206 12 H 4.106529 3.409206 2.571784 1.073944 2.128169 13 H 3.468090 3.253910 2.417511 1.074244 2.120154 14 H 3.338130 3.141461 3.338091 2.106567 1.076358 15 H 2.572025 3.409493 4.106717 3.376867 2.128269 16 H 2.417539 3.253854 3.467942 2.708542 2.120048 6 7 8 9 10 6 C 0.000000 7 H 2.417539 0.000000 8 H 2.572025 1.808546 0.000000 9 H 3.338130 3.047865 2.425817 0.000000 10 H 3.468090 2.562339 3.762439 3.047906 0.000000 11 H 4.106529 3.762267 4.247831 2.425581 1.808587 12 H 3.376803 4.443979 4.955654 3.725696 2.977450 13 H 2.708733 3.372044 4.444251 4.019812 2.192038 14 H 2.106610 4.019793 3.726080 3.133686 4.019812 15 H 1.073944 2.977641 2.552613 3.726080 4.444251 16 H 1.074251 2.192069 2.977641 4.019793 3.372044 11 12 13 14 15 11 H 0.000000 12 H 2.552064 0.000000 13 H 2.977450 1.808587 0.000000 14 H 3.725696 2.425581 3.047906 0.000000 15 H 4.955654 4.247831 3.762439 2.425817 0.000000 16 H 4.443979 3.762267 2.562339 3.047865 1.808546 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371488 -1.161620 1.069875 2 6 0 -0.371488 0.182330 1.389774 3 6 0 0.691647 1.004461 1.069863 4 6 0 0.691647 1.004461 -1.069863 5 6 0 -0.371488 0.182330 -1.389774 6 6 0 -0.371488 -1.161620 -1.069875 7 1 0 0.557385 -1.700625 1.096035 8 1 0 -1.241278 -1.756773 1.276307 9 1 0 -1.324560 0.650142 1.566843 10 1 0 1.686337 0.599604 1.096019 11 1 0 0.630091 2.056631 1.276032 12 1 0 0.630091 2.056631 -1.276032 13 1 0 1.686337 0.599604 -1.096019 14 1 0 -1.324560 0.650142 -1.566843 15 1 0 -1.241278 -1.756773 -1.276307 16 1 0 0.557385 -1.700625 -1.096035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345901 3.7592761 2.3802500 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8333454936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_boat_TS_QST3_3.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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802450 A.U. after 1 cycles NFock= 1 Conv=0.66D-09 -V/T= 2.0017 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 symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D+01 4.04D+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= 2.03D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.21D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.16D-13 3.04D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.06D-02 8.37D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.69D-03 1.23D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.67D-05 1.54D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.11D-07 1.51D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 7.27D-09 1.96D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 6.28D-11 1.67D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 5.24D-13 1.13D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.00D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03907 -0.94470 -0.87853 Alpha occ. eigenvalues -- -0.77586 -0.72506 -0.66472 -0.62737 -0.61205 Alpha occ. eigenvalues -- -0.56346 -0.54067 -0.52287 -0.50444 -0.48521 Alpha occ. eigenvalues -- -0.47659 -0.31354 -0.29211 Alpha virt. eigenvalues -- 0.14559 0.17073 0.26437 0.28742 0.30575 Alpha virt. eigenvalues -- 0.31836 0.34072 0.35697 0.37637 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43029 0.48102 0.53549 Alpha virt. eigenvalues -- 0.59314 0.63306 0.84101 0.87181 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00485 1.01016 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12989 1.16179 1.18654 Alpha virt. eigenvalues -- 1.25690 1.25779 1.31741 1.32585 1.32649 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37355 1.40830 1.41335 Alpha virt. eigenvalues -- 1.43863 1.46671 1.47394 1.61233 1.78577 Alpha virt. eigenvalues -- 1.84857 1.86665 1.97394 2.11062 2.63483 Alpha virt. eigenvalues -- 2.69567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342168 0.439220 -0.105766 -0.020010 -0.033010 0.081188 2 C 0.439220 5.281943 0.439254 -0.033013 -0.086060 -0.033010 3 C -0.105766 0.439254 5.342216 0.081133 -0.033013 -0.020010 4 C -0.020010 -0.033013 0.081133 5.342216 0.439254 -0.105766 5 C -0.033010 -0.086060 -0.033013 0.439254 5.281943 0.439220 6 C 0.081188 -0.033010 -0.020010 -0.105766 0.439220 5.342168 7 H 0.395174 -0.054308 0.000909 0.000333 -0.000075 -0.016296 8 H 0.392453 -0.044209 0.003245 0.000120 0.000417 -0.009496 9 H -0.043484 0.407757 -0.043491 0.000476 -0.000292 0.000474 10 H 0.000909 -0.054282 0.395176 -0.016295 -0.000075 0.000332 11 H 0.003246 -0.044228 0.392455 -0.009500 0.000418 0.000120 12 H 0.000120 0.000418 -0.009500 0.392455 -0.044228 0.003246 13 H 0.000332 -0.000075 -0.016295 0.395176 -0.054282 0.000909 14 H 0.000474 -0.000292 0.000476 -0.043491 0.407757 -0.043484 15 H -0.009496 0.000417 0.000120 0.003245 -0.044209 0.392453 16 H -0.016296 -0.000075 0.000333 0.000909 -0.054308 0.395174 7 8 9 10 11 12 1 C 0.395174 0.392453 -0.043484 0.000909 0.003246 0.000120 2 C -0.054308 -0.044209 0.407757 -0.054282 -0.044228 0.000418 3 C 0.000909 0.003245 -0.043491 0.395176 0.392455 -0.009500 4 C 0.000333 0.000120 0.000476 -0.016295 -0.009500 0.392455 5 C -0.000075 0.000417 -0.000292 -0.000075 0.000418 -0.044228 6 C -0.016296 -0.009496 0.000474 0.000332 0.000120 0.003246 7 H 0.477468 -0.023491 0.002375 0.001744 -0.000029 -0.000004 8 H -0.023491 0.468330 -0.002370 -0.000029 -0.000059 -0.000001 9 H 0.002375 -0.002370 0.469800 0.002374 -0.002371 -0.000007 10 H 0.001744 -0.000029 0.002374 0.477422 -0.023486 0.000227 11 H -0.000029 -0.000059 -0.002371 -0.023486 0.468336 -0.000082 12 H -0.000004 -0.000001 -0.000007 0.000227 -0.000082 0.468336 13 H -0.000069 -0.000004 -0.000006 -0.001578 0.000227 -0.023486 14 H -0.000006 -0.000007 0.000041 -0.000006 -0.000007 -0.002371 15 H 0.000227 -0.000081 -0.000007 -0.000004 -0.000001 -0.000059 16 H -0.001577 0.000227 -0.000006 -0.000069 -0.000004 -0.000029 13 14 15 16 1 C 0.000332 0.000474 -0.009496 -0.016296 2 C -0.000075 -0.000292 0.000417 -0.000075 3 C -0.016295 0.000476 0.000120 0.000333 4 C 0.395176 -0.043491 0.003245 0.000909 5 C -0.054282 0.407757 -0.044209 -0.054308 6 C 0.000909 -0.043484 0.392453 0.395174 7 H -0.000069 -0.000006 0.000227 -0.001577 8 H -0.000004 -0.000007 -0.000081 0.000227 9 H -0.000006 0.000041 -0.000007 -0.000006 10 H -0.001578 -0.000006 -0.000004 -0.000069 11 H 0.000227 -0.000007 -0.000001 -0.000004 12 H -0.023486 -0.002371 -0.000059 -0.000029 13 H 0.477422 0.002374 -0.000029 0.001744 14 H 0.002374 0.469800 -0.002370 0.002375 15 H -0.000029 -0.002370 0.468330 -0.023491 16 H 0.001744 0.002375 -0.023491 0.477468 Mulliken charges: 1 1 C -0.427224 2 C -0.219457 3 C -0.427241 4 C -0.427241 5 C -0.219457 6 C -0.427224 7 H 0.217625 8 H 0.214955 9 H 0.208736 10 H 0.217640 11 H 0.214964 12 H 0.214964 13 H 0.217640 14 H 0.208736 15 H 0.214955 16 H 0.217625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005357 2 C -0.010720 3 C 0.005363 4 C 0.005363 5 C -0.010720 6 C 0.005357 APT charges: 1 1 C 0.064459 2 C -0.169012 3 C 0.064401 4 C 0.064401 5 C -0.169012 6 C 0.064459 7 H 0.003668 8 H 0.004940 9 H 0.022888 10 H 0.003702 11 H 0.004953 12 H 0.004953 13 H 0.003702 14 H 0.022888 15 H 0.004940 16 H 0.003668 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073067 2 C -0.146124 3 C 0.073057 4 C 0.073057 5 C -0.146124 6 C 0.073067 Electronic spatial extent (au): = 587.7828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1424 Y= -0.0696 Z= 0.0000 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0606 YY= -35.7971 ZZ= -44.8256 XY= 0.1703 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8338 YY= 3.0973 ZZ= -5.9312 XY= 0.1703 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2819 YYY= 1.3926 ZZZ= 0.0000 XYY= -0.2878 XXY= -1.3884 XXZ= 0.0000 XZZ= -2.0178 YZZ= 0.9872 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5328 YYYY= -267.3051 ZZZZ= -435.1400 XXXY= -44.7516 XXXZ= 0.0000 YYYX= -41.7347 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2847 XXZZ= -83.8510 YYZZ= -108.6132 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0083 N-N= 2.288333454936D+02 E-N=-9.960119281372D+02 KE= 2.312133336046D+02 Symmetry A' KE= 1.154364045031D+02 Symmetry A" KE= 1.157769291015D+02 Exact polarizability: 54.975 9.454 69.596 0.000 0.000 63.738 Approx polarizability: 52.753 10.506 68.999 0.000 0.000 59.558 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0889 -3.4811 -0.0008 -0.0006 0.0005 3.6058 Low frequencies --- 5.3933 155.3201 382.1019 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4884456 0.9961570 6.2521889 Diagonal vibrational hyperpolarizability: 4.9636768 -10.8304402 0.0000000 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 -- -840.0889 155.3201 382.1019 Red. masses -- 8.4535 2.2248 5.3892 Frc consts -- 3.5151 0.0316 0.4636 IR Inten -- 1.6264 0.0000 0.0610 Raman Activ -- 27.0043 0.1938 41.9688 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.40 0.16 -0.03 -0.01 -0.01 -0.01 0.29 2 6 -0.05 -0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 0.19 3 6 0.05 0.04 -0.40 -0.12 0.11 0.01 0.00 0.01 0.29 4 6 0.05 0.04 0.40 0.12 -0.11 0.01 0.00 0.01 -0.29 5 6 -0.05 -0.11 0.00 0.02 0.04 0.00 0.00 0.00 -0.19 6 6 0.00 0.07 -0.40 -0.16 0.03 -0.01 -0.01 -0.01 -0.29 7 1 0.00 0.07 -0.27 0.25 0.12 -0.12 0.00 0.00 0.08 8 1 -0.03 0.00 0.02 0.28 -0.18 0.05 0.00 -0.02 0.28 9 1 -0.02 -0.05 0.00 -0.08 -0.17 0.00 0.03 -0.01 0.36 10 1 0.05 0.04 0.27 -0.06 0.27 0.12 0.00 0.00 0.08 11 1 0.02 -0.03 -0.02 -0.31 0.11 -0.05 0.02 0.01 0.28 12 1 0.02 -0.03 0.02 0.31 -0.11 -0.05 0.02 0.01 -0.28 13 1 0.05 0.04 -0.27 0.06 -0.27 0.12 0.00 0.00 -0.08 14 1 -0.02 -0.05 0.00 0.08 0.17 0.00 0.03 -0.01 -0.36 15 1 -0.03 0.00 -0.02 -0.28 0.18 0.05 0.00 -0.02 -0.28 16 1 0.00 0.07 0.27 -0.25 -0.12 -0.12 0.00 0.00 -0.08 4 5 6 A" A" A' Frequencies -- 395.2808 441.8912 459.2786 Red. masses -- 4.5468 2.1410 2.1544 Frc consts -- 0.4186 0.2463 0.2678 IR Inten -- 0.0000 12.2490 0.0032 Raman Activ -- 21.0716 18.1549 1.7779 Depolar (P) -- 0.7500 0.7500 0.1190 Depolar (U) -- 0.8571 0.8571 0.2126 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.17 -0.21 0.08 -0.04 0.08 -0.07 -0.02 -0.07 2 6 0.06 0.12 0.00 -0.01 0.00 -0.15 0.11 -0.05 0.14 3 6 0.11 0.13 0.21 0.08 -0.04 0.08 -0.02 0.06 -0.07 4 6 -0.11 -0.13 0.21 -0.08 0.04 0.08 -0.02 0.06 0.07 5 6 -0.06 -0.12 0.00 0.01 0.00 -0.15 0.11 -0.05 -0.14 6 6 -0.03 -0.17 -0.21 -0.08 0.04 0.08 -0.07 -0.02 0.07 7 1 0.04 0.17 -0.22 0.11 0.02 0.24 -0.14 -0.16 -0.18 8 1 0.04 0.16 -0.23 0.08 -0.04 0.04 -0.11 0.08 0.03 9 1 0.07 0.15 0.00 -0.06 0.03 -0.54 0.16 -0.08 0.47 10 1 0.11 0.13 0.22 0.05 -0.10 0.24 0.04 0.21 -0.18 11 1 0.10 0.12 0.23 0.08 -0.04 0.04 -0.13 0.04 0.03 12 1 -0.10 -0.12 0.23 -0.08 0.04 0.04 -0.13 0.04 -0.03 13 1 -0.11 -0.13 0.22 -0.05 0.10 0.24 0.04 0.21 0.18 14 1 -0.07 -0.15 0.00 0.06 -0.03 -0.54 0.16 -0.08 -0.47 15 1 -0.04 -0.16 -0.23 -0.08 0.04 0.04 -0.11 0.08 -0.03 16 1 -0.04 -0.17 -0.22 -0.11 -0.02 0.24 -0.14 -0.16 0.18 7 8 9 A" A' A' Frequencies -- 459.7166 494.2103 858.5244 Red. masses -- 1.7178 1.8145 1.4371 Frc consts -- 0.2139 0.2611 0.6241 IR Inten -- 2.7412 0.0414 0.1259 Raman Activ -- 0.6561 8.2108 5.1458 Depolar (P) -- 0.7500 0.1994 0.7299 Depolar (U) -- 0.8571 0.3324 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.02 -0.05 -0.07 0.05 0.03 0.03 0.00 2 6 -0.11 0.05 0.03 0.07 -0.04 -0.10 0.00 0.00 0.13 3 6 -0.01 -0.09 -0.02 0.02 0.08 0.05 0.00 -0.04 0.00 4 6 0.01 0.09 -0.02 0.02 0.08 -0.05 0.00 -0.04 0.00 5 6 0.11 -0.05 0.03 0.07 -0.04 0.10 0.00 0.00 -0.13 6 6 -0.06 -0.07 -0.02 -0.05 -0.07 -0.05 0.03 0.03 0.00 7 1 0.20 0.30 -0.09 -0.17 -0.27 0.12 -0.03 -0.07 0.21 8 1 0.23 -0.16 0.03 -0.21 0.14 -0.01 -0.10 0.08 -0.38 9 1 -0.09 0.04 0.13 0.04 -0.02 -0.32 -0.06 0.03 -0.23 10 1 -0.12 -0.35 -0.09 0.11 0.30 0.12 0.04 0.07 0.21 11 1 0.27 -0.09 0.03 -0.24 0.08 -0.01 -0.13 0.03 -0.38 12 1 -0.27 0.09 0.03 -0.24 0.08 0.01 -0.13 0.03 0.38 13 1 0.12 0.35 -0.09 0.11 0.30 -0.12 0.04 0.07 -0.21 14 1 0.09 -0.04 0.13 0.04 -0.02 0.32 -0.06 0.03 0.23 15 1 -0.23 0.16 0.03 -0.21 0.14 0.01 -0.10 0.08 0.38 16 1 -0.20 -0.30 -0.09 -0.17 -0.27 -0.12 -0.03 -0.07 -0.21 10 11 12 A' A" A' Frequencies -- 865.5523 872.0742 886.1275 Red. masses -- 1.2605 1.4581 1.0882 Frc consts -- 0.5564 0.6534 0.5034 IR Inten -- 15.9006 71.9707 7.4038 Raman Activ -- 1.1322 6.2422 0.6259 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.04 0.03 0.02 -0.03 0.04 0.00 0.01 2 6 -0.03 -0.06 0.00 0.00 0.00 0.13 -0.01 -0.01 0.00 3 6 0.04 0.01 0.04 0.01 -0.03 -0.03 -0.02 0.03 -0.01 4 6 0.04 0.01 -0.04 -0.01 0.03 -0.03 -0.02 0.03 0.01 5 6 -0.03 -0.06 0.00 0.00 0.00 0.13 -0.01 -0.01 0.00 6 6 -0.02 0.04 0.04 -0.03 -0.02 -0.03 0.04 0.00 -0.01 7 1 0.03 0.12 -0.37 0.01 -0.02 0.12 -0.07 -0.17 0.18 8 1 0.01 -0.08 -0.29 -0.04 0.01 -0.38 -0.15 0.15 -0.37 9 1 -0.03 -0.06 0.00 -0.08 0.04 -0.39 -0.04 -0.08 0.00 10 1 0.08 0.09 0.37 0.02 0.01 0.12 -0.09 -0.15 -0.18 11 1 -0.07 -0.04 0.29 -0.03 0.03 -0.38 0.21 -0.03 0.37 12 1 -0.07 -0.04 -0.29 0.03 -0.03 -0.38 0.21 -0.03 -0.37 13 1 0.08 0.09 -0.37 -0.02 -0.01 0.12 -0.09 -0.15 0.18 14 1 -0.03 -0.06 0.00 0.08 -0.04 -0.39 -0.04 -0.08 0.00 15 1 0.01 -0.08 0.29 0.04 -0.01 -0.38 -0.15 0.15 0.37 16 1 0.03 0.12 0.37 -0.01 0.02 0.12 -0.07 -0.17 -0.18 13 14 15 A" A" A' Frequencies -- 981.3179 1085.2711 1105.7359 Red. masses -- 1.2297 1.0422 1.8293 Frc consts -- 0.6977 0.7232 1.3178 IR Inten -- 0.0000 0.0000 2.6521 Raman Activ -- 0.7778 3.8336 7.1869 Depolar (P) -- 0.7500 0.7500 0.0467 Depolar (U) -- 0.8571 0.8571 0.0893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.03 0.00 -0.01 0.05 0.09 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.11 3 6 0.05 -0.05 0.00 -0.02 0.02 0.01 -0.04 -0.10 0.04 4 6 -0.05 0.05 0.00 0.02 -0.02 0.01 -0.04 -0.10 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.11 6 6 0.07 0.00 0.00 -0.03 0.00 -0.01 0.05 0.09 -0.04 7 1 0.05 0.20 -0.27 -0.11 -0.23 -0.24 -0.04 -0.06 -0.09 8 1 0.12 -0.18 0.27 -0.06 0.20 0.25 -0.12 0.29 -0.18 9 1 0.06 0.13 0.00 -0.08 -0.17 0.00 0.10 -0.05 0.41 10 1 0.13 0.16 0.27 -0.12 -0.23 0.24 0.02 0.07 -0.09 11 1 -0.22 -0.02 -0.27 0.20 0.08 -0.25 -0.30 -0.08 -0.18 12 1 0.22 0.02 -0.27 -0.20 -0.08 -0.25 -0.30 -0.08 0.18 13 1 -0.13 -0.16 0.27 0.12 0.23 0.24 0.02 0.07 0.09 14 1 -0.06 -0.13 0.00 0.08 0.17 0.00 0.10 -0.05 -0.41 15 1 -0.12 0.18 0.27 0.06 -0.20 0.25 -0.12 0.29 0.18 16 1 -0.05 -0.20 -0.27 0.11 0.23 -0.24 -0.04 -0.06 0.09 16 17 18 A' A" A' Frequencies -- 1119.3460 1131.0496 1160.7564 Red. masses -- 1.0766 1.9141 1.2598 Frc consts -- 0.7947 1.4427 1.0001 IR Inten -- 0.2039 26.3940 0.1546 Raman Activ -- 0.0001 0.1134 19.2840 Depolar (P) -- 0.7493 0.7500 0.3208 Depolar (U) -- 0.8567 0.8571 0.4858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.07 0.12 -0.01 0.03 0.06 -0.03 2 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.02 -0.01 0.03 3 6 0.02 -0.03 -0.01 -0.05 -0.13 -0.01 -0.03 -0.05 -0.03 4 6 0.02 -0.03 0.01 0.05 0.13 -0.01 -0.03 -0.05 0.03 5 6 0.00 0.00 0.00 -0.03 0.01 -0.03 0.02 -0.01 -0.03 6 6 -0.04 0.00 -0.01 -0.07 -0.12 -0.01 0.03 0.06 0.03 7 1 0.10 0.23 0.25 -0.05 -0.07 0.17 -0.02 -0.02 0.24 8 1 0.07 -0.22 -0.19 -0.10 0.40 0.05 0.00 0.22 0.36 9 1 0.12 0.24 0.00 0.07 -0.03 0.18 0.00 0.00 -0.13 10 1 0.12 0.22 -0.25 0.03 0.08 0.17 0.00 0.03 0.24 11 1 -0.21 -0.08 0.19 -0.38 -0.17 0.05 -0.18 -0.14 0.36 12 1 -0.21 -0.08 -0.19 0.38 0.17 0.05 -0.18 -0.14 -0.36 13 1 0.12 0.22 0.25 -0.03 -0.08 0.17 0.00 0.03 -0.24 14 1 0.12 0.24 0.00 -0.07 0.03 0.18 0.00 0.00 0.13 15 1 0.07 -0.22 0.19 0.10 -0.40 0.05 0.00 0.22 -0.36 16 1 0.10 0.23 -0.25 0.05 0.07 0.17 -0.02 -0.02 -0.24 19 20 21 A" A' A" Frequencies -- 1162.5904 1188.2317 1198.2873 Red. masses -- 1.2208 1.2181 1.2364 Frc consts -- 0.9722 1.0133 1.0460 IR Inten -- 31.5503 0.0000 0.0000 Raman Activ -- 2.9805 5.3824 6.9387 Depolar (P) -- 0.7500 0.1487 0.7500 Depolar (U) -- 0.8571 0.2589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.00 -0.05 -0.02 0.00 -0.01 -0.07 2 6 0.03 -0.02 0.06 -0.05 0.02 -0.03 -0.01 -0.01 0.00 3 6 -0.03 0.00 -0.03 0.04 0.03 -0.02 0.00 -0.01 0.07 4 6 0.03 0.00 -0.03 0.04 0.03 0.02 0.00 0.01 0.07 5 6 -0.03 0.02 0.06 -0.05 0.02 0.03 0.01 0.01 0.00 6 6 0.02 -0.03 -0.03 0.00 -0.05 0.02 0.00 0.01 -0.07 7 1 -0.02 0.03 -0.09 0.01 -0.03 0.38 0.01 0.02 0.36 8 1 0.05 0.05 0.35 0.00 -0.06 -0.03 0.06 0.03 0.33 9 1 -0.05 0.02 -0.46 0.02 -0.01 0.44 -0.01 -0.01 0.00 10 1 -0.04 -0.01 -0.09 0.03 0.01 0.38 0.01 0.02 -0.36 11 1 -0.01 -0.07 0.35 0.04 0.04 -0.03 -0.01 0.06 -0.33 12 1 0.01 0.07 0.35 0.04 0.04 0.03 0.01 -0.06 -0.33 13 1 0.04 0.01 -0.09 0.03 0.01 -0.38 -0.01 -0.02 -0.36 14 1 0.05 -0.02 -0.46 0.02 -0.01 -0.44 0.01 0.01 0.00 15 1 -0.05 -0.05 0.35 0.00 -0.06 0.03 -0.06 -0.03 0.33 16 1 0.02 -0.03 -0.09 0.01 -0.03 -0.38 -0.01 -0.02 0.36 22 23 24 A" A' A" Frequencies -- 1218.5854 1396.5512 1403.0463 Red. masses -- 1.2706 1.4490 2.0927 Frc consts -- 1.1116 1.6650 2.4272 IR Inten -- 20.3855 3.5490 2.1038 Raman Activ -- 3.2426 7.0411 2.6204 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.07 0.03 -0.06 0.02 -0.07 0.06 0.03 2 6 0.00 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 -0.04 3 6 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 -0.09 0.02 0.03 4 6 0.02 0.03 0.07 -0.07 -0.02 0.02 0.09 -0.02 0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 -0.04 6 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 0.07 -0.06 0.03 7 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 0.12 0.40 0.06 8 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 -0.08 -0.15 9 1 -0.02 0.01 -0.14 0.22 0.45 0.00 0.16 -0.08 -0.04 10 1 0.02 0.06 -0.45 -0.13 -0.15 0.23 -0.24 -0.34 0.06 11 1 -0.11 0.00 -0.13 -0.09 -0.05 0.11 0.06 0.05 -0.15 12 1 0.11 0.00 -0.13 -0.09 -0.05 -0.11 -0.06 -0.05 -0.15 13 1 -0.02 -0.06 -0.45 -0.13 -0.15 -0.23 0.24 0.34 0.06 14 1 0.02 -0.01 -0.14 0.22 0.45 0.00 -0.16 0.08 -0.04 15 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 0.08 -0.15 16 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 -0.12 -0.40 0.06 25 26 27 A' A" A' Frequencies -- 1417.6257 1423.5917 1582.9983 Red. masses -- 1.8753 1.3471 1.3352 Frc consts -- 2.2205 1.6085 1.9714 IR Inten -- 0.1055 0.0000 10.4045 Raman Activ -- 9.9280 8.8449 0.0168 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.01 0.03 -0.06 -0.02 -0.03 0.01 0.02 2 6 0.14 -0.07 -0.03 0.03 0.06 0.00 0.05 0.10 0.00 3 6 -0.08 0.03 0.01 -0.07 -0.01 0.02 0.02 -0.02 -0.02 4 6 -0.08 0.03 -0.01 0.07 0.01 0.02 0.02 -0.02 0.02 5 6 0.14 -0.07 0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 6 6 -0.07 0.05 -0.01 -0.03 0.06 -0.02 -0.03 0.01 -0.02 7 1 0.12 0.38 0.20 -0.04 -0.20 -0.02 -0.09 -0.12 0.01 8 1 0.02 -0.10 -0.10 0.04 -0.07 0.01 0.13 -0.27 -0.08 9 1 0.15 -0.07 -0.02 0.27 0.56 0.00 -0.22 -0.44 0.00 10 1 -0.22 -0.33 0.20 -0.13 -0.15 0.02 -0.04 -0.15 -0.01 11 1 0.09 0.05 -0.10 -0.08 -0.02 -0.01 -0.30 -0.06 0.08 12 1 0.09 0.05 0.10 0.08 0.02 -0.01 -0.30 -0.06 -0.08 13 1 -0.22 -0.33 -0.20 0.13 0.15 0.02 -0.04 -0.15 0.01 14 1 0.15 -0.07 0.02 -0.27 -0.56 0.00 -0.22 -0.44 0.00 15 1 0.02 -0.10 0.10 -0.04 0.07 0.01 0.13 -0.27 0.08 16 1 0.12 0.38 -0.20 0.04 0.20 -0.02 -0.09 -0.12 -0.01 28 29 30 A" A" A' Frequencies -- 1599.7528 1671.4266 1687.0525 Red. masses -- 1.1984 1.2689 1.5036 Frc consts -- 1.8070 2.0886 2.5214 IR Inten -- 0.0000 0.5789 0.1220 Raman Activ -- 9.3262 3.5417 23.3277 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.01 -0.07 -0.01 0.01 0.07 -0.02 2 6 -0.04 -0.08 0.00 -0.02 0.01 0.02 -0.05 -0.09 0.00 3 6 -0.03 0.00 0.00 0.06 0.04 -0.01 0.06 0.06 0.02 4 6 0.03 0.00 0.00 -0.06 -0.04 -0.01 0.06 0.06 -0.02 5 6 0.04 0.08 0.00 0.02 -0.01 0.02 -0.05 -0.09 0.00 6 6 -0.02 0.02 0.00 -0.01 0.07 -0.01 0.01 0.07 0.02 7 1 0.15 0.22 -0.05 0.20 0.26 -0.04 -0.18 -0.25 0.09 8 1 -0.19 0.31 0.03 -0.23 0.29 0.03 0.19 -0.16 0.06 9 1 0.13 0.26 0.00 -0.03 0.02 0.00 0.10 0.22 0.00 10 1 0.08 0.25 0.05 -0.08 -0.31 -0.04 -0.11 -0.36 -0.10 11 1 0.36 0.04 -0.03 -0.37 0.01 0.03 -0.31 0.05 -0.06 12 1 -0.36 -0.04 -0.03 0.37 -0.01 0.03 -0.31 0.05 0.06 13 1 -0.08 -0.25 0.05 0.08 0.31 -0.04 -0.11 -0.36 0.10 14 1 -0.13 -0.26 0.00 0.03 -0.02 0.00 0.10 0.22 0.00 15 1 0.19 -0.31 0.03 0.23 -0.29 0.03 0.19 -0.16 -0.06 16 1 -0.15 -0.22 -0.05 -0.20 -0.26 -0.04 -0.18 -0.25 -0.09 31 32 33 A' A" A" Frequencies -- 1687.1541 1747.4591 3302.0600 Red. masses -- 1.2417 2.8526 1.0706 Frc consts -- 2.0825 5.1323 6.8776 IR Inten -- 8.3976 0.0000 0.3114 Raman Activ -- 10.6443 22.1394 20.4155 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.02 0.13 0.02 0.00 0.02 0.00 2 6 0.02 -0.02 -0.02 -0.10 -0.20 0.00 -0.04 0.02 0.01 3 6 -0.05 -0.03 0.01 0.09 0.10 -0.02 -0.01 -0.02 0.00 4 6 -0.05 -0.03 -0.01 -0.09 -0.10 -0.02 0.01 0.02 0.00 5 6 0.02 -0.02 0.02 0.10 0.20 0.00 0.04 -0.02 0.01 6 6 -0.01 0.07 0.00 -0.02 -0.13 0.02 0.00 -0.02 0.00 7 1 -0.21 -0.28 0.07 -0.20 -0.24 0.01 0.17 -0.09 0.00 8 1 0.24 -0.30 -0.01 0.18 -0.09 0.01 -0.21 -0.14 0.05 9 1 0.04 0.00 0.00 0.17 0.34 0.00 0.48 -0.23 -0.09 10 1 0.08 0.29 0.06 -0.07 -0.30 -0.01 0.17 -0.07 0.00 11 1 0.34 0.00 -0.02 -0.18 0.09 -0.01 -0.02 0.25 0.05 12 1 0.34 0.00 0.02 0.18 -0.09 -0.01 0.02 -0.25 0.05 13 1 0.08 0.29 -0.06 0.07 0.30 -0.01 -0.17 0.07 0.00 14 1 0.04 0.00 0.00 -0.17 -0.34 0.00 -0.48 0.23 -0.09 15 1 0.24 -0.30 0.01 -0.18 0.09 0.01 0.21 0.14 0.05 16 1 -0.21 -0.28 -0.07 0.20 0.24 0.01 -0.17 0.09 0.00 34 35 36 A" A' A" Frequencies -- 3302.8058 3307.4031 3308.9750 Red. masses -- 1.0589 1.0815 1.0758 Frc consts -- 6.8060 6.9702 6.9399 IR Inten -- 0.0003 27.4674 31.1719 Raman Activ -- 27.0162 77.3655 2.3281 Depolar (P) -- 0.7500 0.7042 0.7500 Depolar (U) -- 0.8571 0.8264 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 2 6 0.00 0.00 0.00 -0.05 0.02 0.01 -0.03 0.02 0.01 3 6 0.03 0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 4 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.02 -0.01 0.03 -0.02 0.01 6 6 0.01 -0.03 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 7 1 0.34 -0.19 0.00 0.05 -0.03 0.00 -0.30 0.17 0.00 8 1 -0.25 -0.16 0.05 -0.15 -0.10 0.03 0.16 0.10 -0.03 9 1 0.00 0.00 0.00 0.58 -0.28 -0.11 0.37 -0.18 -0.07 10 1 -0.36 0.15 0.00 0.06 -0.03 0.00 -0.32 0.13 0.00 11 1 0.03 -0.30 -0.05 -0.01 0.18 0.03 0.02 -0.19 -0.03 12 1 -0.03 0.30 -0.05 -0.01 0.18 -0.03 -0.02 0.19 -0.03 13 1 0.36 -0.15 0.00 0.06 -0.03 0.00 0.32 -0.13 0.00 14 1 0.00 0.00 0.00 0.58 -0.28 0.11 -0.37 0.18 -0.07 15 1 0.25 0.16 0.05 -0.15 -0.10 -0.03 -0.16 -0.10 -0.03 16 1 -0.34 0.19 0.00 0.05 -0.03 0.00 0.30 -0.17 0.00 37 38 39 A' A' A" Frequencies -- 3317.4431 3324.5919 3379.7011 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8453 6.9321 7.5041 IR Inten -- 30.9595 1.0728 0.0000 Raman Activ -- 0.2769 362.2582 23.4751 Depolar (P) -- 0.7439 0.0786 0.7500 Depolar (U) -- 0.8531 0.1458 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 -0.03 0.00 -0.05 -0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 -0.01 0.03 0.02 0.00 0.03 -0.04 -0.01 4 6 -0.03 -0.02 0.01 0.03 0.02 0.00 -0.03 0.04 -0.01 5 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.05 0.01 0.01 7 1 -0.32 0.18 0.00 -0.31 0.18 0.00 0.26 -0.16 0.00 8 1 0.28 0.18 -0.06 0.25 0.17 -0.05 0.32 0.22 -0.07 9 1 0.00 0.00 0.00 0.20 -0.10 -0.04 0.00 0.00 0.00 10 1 0.33 -0.14 0.00 -0.33 0.14 0.00 -0.28 0.11 0.00 11 1 -0.03 0.33 0.06 0.02 -0.30 -0.05 -0.02 0.38 0.07 12 1 -0.03 0.33 -0.06 0.02 -0.30 0.05 0.02 -0.38 0.07 13 1 0.33 -0.14 0.00 -0.33 0.14 0.00 0.28 -0.11 0.00 14 1 0.00 0.00 0.00 0.20 -0.10 0.04 0.00 0.00 0.00 15 1 0.28 0.18 0.06 0.25 0.17 0.05 -0.32 -0.22 -0.07 16 1 -0.32 0.18 0.00 -0.31 0.18 0.00 -0.26 0.16 0.00 40 41 42 A" A' A' Frequencies -- 3383.8086 3396.7580 3403.5883 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5207 7.5727 7.6026 IR Inten -- 1.5800 12.5251 40.1512 Raman Activ -- 36.0930 92.0942 97.6597 Depolar (P) -- 0.7500 0.7500 0.6038 Depolar (U) -- 0.8571 0.8571 0.7530 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.05 0.00 -0.01 0.05 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.02 -0.04 -0.01 -0.03 0.04 0.01 0.03 -0.04 0.00 4 6 -0.02 0.04 -0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 -0.05 -0.01 -0.01 0.05 0.00 0.01 0.05 0.00 0.00 7 1 -0.26 0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 8 1 -0.31 -0.21 0.07 -0.29 -0.21 0.07 -0.28 -0.20 0.06 9 1 -0.13 0.07 0.03 0.00 0.00 0.00 -0.11 0.06 0.02 10 1 -0.28 0.11 0.00 0.31 -0.12 0.00 -0.32 0.12 0.00 11 1 -0.02 0.38 0.07 0.02 -0.36 -0.07 -0.02 0.34 0.06 12 1 0.02 -0.38 0.07 0.02 -0.36 0.07 -0.02 0.34 -0.06 13 1 0.28 -0.11 0.00 0.31 -0.12 0.00 -0.32 0.12 0.00 14 1 0.13 -0.07 0.03 0.00 0.00 0.00 -0.11 0.06 -0.02 15 1 0.31 0.21 0.07 -0.29 -0.21 -0.07 -0.28 -0.20 -0.06 16 1 0.26 -0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 397.99434 480.07679 758.21497 X 0.00000 0.44059 0.89771 Y 0.00000 0.89771 -0.44059 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21763 0.18042 0.11423 Rotational constants (GHZ): 4.53459 3.75928 2.38025 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.5 (Joules/Mol) 95.30246 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.47 549.76 568.72 635.78 660.80 (Kelvin) 661.43 711.06 1235.22 1245.34 1254.72 1274.94 1411.90 1561.46 1590.91 1610.49 1627.33 1670.07 1672.71 1709.60 1724.07 1753.27 2009.32 2018.67 2039.64 2048.23 2277.58 2301.68 2404.81 2427.29 2427.44 2514.20 4750.92 4752.00 4758.61 4760.87 4773.05 4783.34 4862.63 4868.54 4887.17 4897.00 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.598 8.940 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257424D-56 -56.589351 -130.301797 Total V=0 0.185249D+14 13.267756 30.550137 Vib (Bot) 0.646420D-69 -69.189485 -159.314677 Vib (Bot) 1 0.130345D+01 0.115096 0.265018 Vib (Bot) 2 0.472490D+00 -0.325607 -0.749738 Vib (Bot) 3 0.452463D+00 -0.344417 -0.793050 Vib (Bot) 4 0.390618D+00 -0.408248 -0.940025 Vib (Bot) 5 0.370558D+00 -0.431143 -0.992744 Vib (Bot) 6 0.370071D+00 -0.431715 -0.994060 Vib (Bot) 7 0.334262D+00 -0.475913 -1.095830 Vib (V=0) 0.465181D+01 0.667622 1.537256 Vib (V=0) 1 0.189606D+01 0.277853 0.639780 Vib (V=0) 2 0.118793D+01 0.074791 0.172212 Vib (V=0) 3 0.117433D+01 0.069791 0.160699 Vib (V=0) 4 0.113449D+01 0.054802 0.126187 Vib (V=0) 5 0.112235D+01 0.050126 0.115420 Vib (V=0) 6 0.112206D+01 0.050014 0.115162 Vib (V=0) 7 0.110144D+01 0.041961 0.096619 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136250D+06 5.134336 11.822246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000642 -0.000046456 0.000021206 2 6 -0.000007064 0.000002037 -0.000029505 3 6 -0.000001455 0.000035458 0.000018051 4 6 -0.000001455 0.000035458 -0.000018051 5 6 -0.000007064 0.000002037 0.000029505 6 6 0.000000642 -0.000046456 -0.000021206 7 1 -0.000003204 0.000001125 0.000002860 8 1 0.000015684 -0.000006917 -0.000007597 9 1 0.000007603 0.000006396 0.000016799 10 1 -0.000004745 0.000005491 0.000008359 11 1 -0.000007463 0.000002867 0.000006167 12 1 -0.000007463 0.000002867 -0.000006167 13 1 -0.000004745 0.000005491 -0.000008359 14 1 0.000007603 0.000006396 -0.000016799 15 1 0.000015684 -0.000006917 0.000007597 16 1 -0.000003204 0.000001125 -0.000002860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046456 RMS 0.000015936 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043456 RMS 0.000012599 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07805 0.00294 0.00916 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04923 0.04997 0.05486 0.05885 0.06444 Eigenvalues --- 0.06456 0.06622 0.06645 0.06914 0.07539 Eigenvalues --- 0.08519 0.08743 0.10159 0.13075 0.13197 Eigenvalues --- 0.14245 0.16305 0.22100 0.38555 0.38614 Eigenvalues --- 0.38966 0.39087 0.39274 0.39608 0.39765 Eigenvalues --- 0.39801 0.39880 0.40183 0.40263 0.48008 Eigenvalues --- 0.48495 0.57761 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.55522 -0.55513 -0.15002 -0.15002 0.15001 R5 D36 D20 D4 D42 1 0.15001 0.11747 -0.11747 -0.11743 0.11743 Angle between quadratic step and forces= 63.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014579 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61065 -0.00004 0.00000 -0.00010 -0.00010 2.61055 R2 4.04354 0.00001 0.00000 0.00044 0.00044 4.04398 R3 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R4 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R5 2.61063 -0.00004 0.00000 -0.00008 -0.00008 2.61055 R6 2.03402 0.00001 0.00000 0.00002 0.00002 2.03404 R7 4.04349 0.00003 0.00000 0.00049 0.00049 4.04398 R8 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R10 2.61063 -0.00004 0.00000 -0.00008 -0.00008 2.61055 R11 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R12 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R13 2.61065 -0.00004 0.00000 -0.00010 -0.00010 2.61055 R14 2.03402 0.00001 0.00000 0.00002 0.00002 2.03404 R15 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R16 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 A1 1.80448 0.00001 0.00000 -0.00006 -0.00006 1.80442 A2 2.07427 0.00000 0.00000 0.00011 0.00011 2.07439 A3 2.08817 -0.00001 0.00000 -0.00008 -0.00008 2.08810 A4 1.59515 0.00000 0.00000 -0.00003 -0.00003 1.59512 A5 1.76422 -0.00001 0.00000 -0.00016 -0.00016 1.76406 A6 2.00156 0.00000 0.00000 0.00010 0.00010 2.00165 A7 2.12388 -0.00003 0.00000 -0.00009 -0.00009 2.12379 A8 2.04981 0.00002 0.00000 0.00008 0.00008 2.04989 A9 2.04976 0.00002 0.00000 0.00013 0.00013 2.04989 A10 1.80449 0.00000 0.00000 -0.00007 -0.00007 1.80442 A11 2.07447 -0.00001 0.00000 -0.00009 -0.00009 2.07439 A12 2.08803 0.00000 0.00000 0.00007 0.00007 2.08810 A13 1.59515 0.00000 0.00000 -0.00002 -0.00002 1.59512 A14 1.76397 0.00000 0.00000 0.00009 0.00009 1.76406 A15 2.00164 0.00000 0.00000 0.00002 0.00002 2.00165 A16 1.80449 0.00000 0.00000 -0.00007 -0.00007 1.80442 A17 1.76397 0.00000 0.00000 0.00009 0.00009 1.76406 A18 1.59515 0.00000 0.00000 -0.00002 -0.00002 1.59512 A19 2.08803 0.00000 0.00000 0.00007 0.00007 2.08810 A20 2.07447 -0.00001 0.00000 -0.00009 -0.00009 2.07439 A21 2.00164 0.00000 0.00000 0.00002 0.00002 2.00165 A22 2.12388 -0.00003 0.00000 -0.00009 -0.00009 2.12379 A23 2.04976 0.00002 0.00000 0.00013 0.00013 2.04989 A24 2.04981 0.00002 0.00000 0.00008 0.00008 2.04989 A25 1.80448 0.00001 0.00000 -0.00006 -0.00006 1.80442 A26 1.76422 -0.00001 0.00000 -0.00016 -0.00016 1.76406 A27 1.59515 0.00000 0.00000 -0.00003 -0.00003 1.59512 A28 2.08817 -0.00001 0.00000 -0.00008 -0.00008 2.08810 A29 2.07427 0.00000 0.00000 0.00011 0.00011 2.07439 A30 2.00156 0.00000 0.00000 0.00010 0.00010 2.00165 D1 -1.12996 -0.00001 0.00000 -0.00019 -0.00019 -1.13015 D2 1.63777 0.00000 0.00000 0.00023 0.00023 1.63801 D3 0.60121 0.00000 0.00000 -0.00022 -0.00022 0.60100 D4 -2.91424 0.00001 0.00000 0.00020 0.00020 -2.91404 D5 -3.07203 0.00000 0.00000 0.00009 0.00009 -3.07194 D6 -0.30430 0.00001 0.00000 0.00051 0.00051 -0.30379 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17087 0.00001 0.00000 0.00017 0.00017 -2.17070 D9 2.09659 0.00001 0.00000 0.00010 0.00010 2.09669 D10 -2.09659 -0.00001 0.00000 -0.00010 -0.00010 -2.09669 D11 2.01572 0.00000 0.00000 0.00007 0.00007 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.17087 -0.00001 0.00000 -0.00017 -0.00017 2.17070 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01572 0.00000 0.00000 -0.00007 -0.00007 -2.01580 D16 1.12997 0.00000 0.00000 0.00018 0.00018 1.13015 D17 -0.60128 0.00000 0.00000 0.00028 0.00028 -0.60100 D18 3.07166 0.00001 0.00000 0.00028 0.00028 3.07194 D19 -1.63778 0.00000 0.00000 -0.00023 -0.00023 -1.63801 D20 2.91416 -0.00001 0.00000 -0.00013 -0.00013 2.91404 D21 0.30392 0.00000 0.00000 -0.00013 -0.00013 0.30379 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17061 0.00000 0.00000 0.00009 0.00009 2.17070 D24 -2.09680 0.00001 0.00000 0.00011 0.00011 -2.09669 D25 2.09680 -0.00001 0.00000 -0.00011 -0.00011 2.09669 D26 -2.01578 0.00000 0.00000 -0.00002 -0.00002 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17061 0.00000 0.00000 -0.00009 -0.00009 -2.17070 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01578 0.00000 0.00000 0.00002 0.00002 2.01580 D31 -1.12997 0.00000 0.00000 -0.00018 -0.00018 -1.13015 D32 1.63778 0.00000 0.00000 0.00023 0.00023 1.63801 D33 -3.07166 -0.00001 0.00000 -0.00028 -0.00028 -3.07194 D34 -0.30392 0.00000 0.00000 0.00013 0.00013 -0.30379 D35 0.60128 0.00000 0.00000 -0.00028 -0.00028 0.60100 D36 -2.91416 0.00001 0.00000 0.00013 0.00013 -2.91404 D37 1.12996 0.00001 0.00000 0.00019 0.00019 1.13015 D38 3.07203 0.00000 0.00000 -0.00009 -0.00009 3.07194 D39 -0.60121 0.00000 0.00000 0.00022 0.00022 -0.60100 D40 -1.63777 0.00000 0.00000 -0.00023 -0.00023 -1.63801 D41 0.30430 -0.00001 0.00000 -0.00051 -0.00051 0.30379 D42 2.91424 -0.00001 0.00000 -0.00020 -0.00020 2.91404 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-4.031244D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1398 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0739 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1397 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0739 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0739 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0742 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0739 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3889 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8471 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6436 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.3953 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.0822 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6807 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6891 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4455 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4427 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3896 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8586 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.6352 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3952 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.068 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6853 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3896 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.068 -DE/DX = 0.0 ! ! A18 A(3,4,13) 91.3952 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.6352 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.8586 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6853 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6891 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4427 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4455 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3889 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.0822 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.3953 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.6436 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.8471 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6807 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.742 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 93.8375 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.4469 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -166.9736 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -176.0144 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -17.4349 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -124.3818 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 120.1257 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -120.1257 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 115.4925 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.3818 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -115.4925 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7423 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -34.4506 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 175.9934 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -93.8377 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) 166.9693 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 17.4134 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 124.3668 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -120.1377 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 120.1377 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -115.4955 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -124.3668 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 115.4955 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7423 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 93.8377 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -175.9934 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -17.4134 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 34.4506 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -166.9693 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.742 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 176.0144 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -34.4469 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -93.8375 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 17.4349 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 166.9736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP63|Freq|RHF|3-21G|C6H10|AM1410|28-Nov-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Title Card Required||0,1|C,-0.6918264181,1.0044224897,1.0698754067|C,0 .3713873629,0.1823655008,1.3897744573|C,0.3714938256,-1.1615678084,1.0 698626514|C,0.3714938256,-1.1615678084,-1.0698626514|C,0.3713873629,0. 1823655008,-1.3897744573|C,-0.6918264181,1.0044224897,-1.0698754067|H, -1.6864047031,0.5992751132,1.0960345063|H,-0.6306319003,2.0565619211,1 .2763066284|H,1.3244465395,0.6502035392,1.5668427848|H,-0.5572172076,- 1.7008377306,1.0960189684|H,1.2415294978,-1.7564530209,1.2760319704|H, 1.2415294978,-1.7564530209,-1.2760319704|H,-0.5572172076,-1.7008377306 ,-1.0960189684|H,1.3244465395,0.6502035392,-1.5668427848|H,-0.63063190 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 08:26:38 2013.