Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7156. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\TTS4.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-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 -0.42087 1.42735 -0.51538 H -0.30641 2.49917 -0.42196 H -0.03137 1.03461 -1.44881 C -1.25178 0.72154 0.29335 H -1.82242 1.21633 1.07941 C -1.25397 -0.71781 0.29324 H -1.82594 -1.21098 1.07938 C -0.42534 -1.42607 -0.51571 H -0.31425 -2.49826 -0.42252 H -0.0348 -1.03452 -1.44917 C 1.49629 -0.68069 0.25354 H 1.27808 -1.25161 1.14762 H 1.95453 -1.2576 -0.5395 C 1.49899 0.67627 0.25276 H 1.28342 1.24911 1.14619 H 1.95924 1.25016 -0.54141 Add virtual bond connecting atoms C11 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H10 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H10 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H3 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.082 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.085 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3574 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.3164 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4394 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0901 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3574 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.082 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.085 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.317 calculate D2E/DX2 analytically ! ! R14 R(10,13) 2.1988 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.083 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0825 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.357 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.083 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2585 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8974 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.4591 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 122.9618 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 98.5484 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.933 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.389 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 116.9454 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 116.9453 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.3908 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.9305 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 121.8974 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 122.9666 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 98.5137 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.2512 calculate D2E/DX2 analytically ! ! A16 A(9,8,11) 102.4714 calculate D2E/DX2 analytically ! ! A17 A(8,10,13) 86.1645 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 86.2194 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 86.1602 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8982 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 113.1426 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.8359 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1513 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.8727 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.1199 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8683 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 86.2015 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 86.2091 calculate D2E/DX2 analytically ! ! A29 A(3,14,11) 98.8474 calculate D2E/DX2 analytically ! ! A30 A(3,14,15) 113.1207 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 70.1218 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.8758 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.1007 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1689 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.9869 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -170.8809 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -164.3097 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 25.7963 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.5324 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -60.3616 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 177.5236 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 54.9252 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -59.6336 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 52.0425 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -70.5559 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 174.8853 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 170.2651 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.0082 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0144 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -170.2877 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) 170.8876 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) -25.8016 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) 60.378 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 0.9999 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) 164.3106 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) -109.5098 calculate D2E/DX2 analytically ! ! D23 D(6,8,10,13) 118.1605 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,13) -77.2283 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 70.4547 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -175.001 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) -52.1518 calculate D2E/DX2 analytically ! ! D28 D(9,8,11,12) -55.0175 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,13) 59.5268 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,14) -177.624 calculate D2E/DX2 analytically ! ! D31 D(8,10,11,13) 122.4757 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) 0.0633 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,3) -26.1725 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 98.2136 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -98.199 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,1) 26.2747 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,3) 0.039 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) 124.4251 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) -71.9875 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) -98.1285 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,3) -124.3643 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 0.0218 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 163.6092 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) 98.293 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,3) 72.0573 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -163.5566 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 0.0308 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -0.420865 1.427347 -0.515379 2 1 0 -0.306412 2.499171 -0.421963 3 1 0 -0.031367 1.034610 -1.448808 4 6 0 -1.251776 0.721541 0.293349 5 1 0 -1.822424 1.216326 1.079406 6 6 0 -1.253972 -0.717808 0.293239 7 1 0 -1.825941 -1.210976 1.079380 8 6 0 -0.425342 -1.426065 -0.515707 9 1 0 -0.314252 -2.498260 -0.422517 10 1 0 -0.034802 -1.034523 -1.449174 11 6 0 1.496285 -0.680686 0.253539 12 1 0 1.278076 -1.251613 1.147622 13 1 0 1.954533 -1.257596 -0.539496 14 6 0 1.498992 0.676269 0.252756 15 1 0 1.283423 1.249114 1.146186 16 1 0 1.959236 1.250160 -0.541409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081958 0.000000 3 H 1.085007 1.809696 0.000000 4 C 1.357430 2.136669 2.150005 0.000000 5 H 2.133597 2.489597 3.103671 1.090109 0.000000 6 C 2.439184 3.429043 2.756893 1.439351 2.163809 7 H 3.387956 4.281144 3.828170 2.163823 2.427305 8 C 2.853416 3.928156 2.660980 2.439216 3.387987 9 H 3.928152 4.997437 3.689779 3.429072 4.281180 10 H 2.661169 3.689977 2.069136 2.757022 3.828267 11 C 2.951356 3.717191 2.859011 3.085395 3.910823 12 H 3.581731 4.363780 3.699041 3.320131 3.963392 13 H 3.584971 4.386227 3.166205 3.858890 4.796513 14 C 2.200000 2.652867 2.316404 2.751440 3.465085 15 H 2.386873 2.559162 2.916964 2.726334 3.106738 16 H 2.386829 2.589876 2.198257 3.359592 4.114503 6 7 8 9 10 6 C 0.000000 7 H 1.090129 0.000000 8 C 1.357442 2.133599 0.000000 9 H 2.136677 2.489578 1.081955 0.000000 10 H 2.150043 3.103691 1.084983 1.809597 0.000000 11 C 2.750794 3.464160 2.199995 2.653049 2.317037 12 H 2.725103 3.105033 2.387201 2.560268 2.917898 13 H 3.358470 4.112775 2.385949 2.588497 2.198802 14 C 3.086082 3.911545 2.951848 3.717725 2.859353 15 H 3.321848 3.965432 3.583064 4.365341 3.699812 16 H 3.859306 4.797052 3.584558 4.385605 3.165439 11 12 13 14 15 11 C 0.000000 12 H 1.083031 0.000000 13 H 1.082461 1.817690 0.000000 14 C 1.356958 2.136894 2.138928 0.000000 15 H 2.136880 2.500733 3.094432 1.082977 0.000000 16 H 2.138792 3.094458 2.507761 1.082531 1.817884 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420861 1.427348 0.515379 2 1 0 0.306404 2.499172 0.421963 3 1 0 0.031364 1.034610 1.448808 4 6 0 1.251774 0.721545 -0.293349 5 1 0 1.822420 1.216332 -1.079406 6 6 0 1.253974 -0.717804 -0.293239 7 1 0 1.825945 -1.210970 -1.079380 8 6 0 0.425346 -1.426064 0.515707 9 1 0 0.314260 -2.498259 0.422517 10 1 0 0.034805 -1.034523 1.449174 11 6 0 -1.496283 -0.680691 -0.253539 12 1 0 -1.278072 -1.251617 -1.147622 13 1 0 -1.954529 -1.257602 0.539496 14 6 0 -1.498994 0.676264 -0.252756 15 1 0 -1.283427 1.249110 -1.146186 16 1 0 -1.959240 1.250154 0.541409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3402178 3.7761966 2.4052427 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6597440780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.108683453898 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.55D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.46D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.72D-05 Max=6.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.29D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.83D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.59D-08 Max=8.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.57D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=9.72D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.05881 -0.95760 -0.93318 -0.80528 -0.75246 Alpha occ. eigenvalues -- -0.66021 -0.62065 -0.58879 -0.53647 -0.51501 Alpha occ. eigenvalues -- -0.50735 -0.46089 -0.45561 -0.43928 -0.42893 Alpha occ. eigenvalues -- -0.33488 -0.33317 Alpha virt. eigenvalues -- 0.01647 0.03777 0.09276 0.17703 0.19506 Alpha virt. eigenvalues -- 0.20993 0.21519 0.21691 0.21980 0.22192 Alpha virt. eigenvalues -- 0.22881 0.23614 0.23709 0.23879 0.24631 Alpha virt. eigenvalues -- 0.24634 0.24903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281762 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862025 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847335 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142352 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862941 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142240 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862949 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281829 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862025 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847345 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287440 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861555 0.000000 0.000000 0.000000 14 C 0.000000 4.287522 0.000000 0.000000 15 H 0.000000 0.000000 0.854544 0.000000 16 H 0.000000 0.000000 0.000000 0.861567 Mulliken charges: 1 1 C -0.281762 2 H 0.137975 3 H 0.152665 4 C -0.142352 5 H 0.137059 6 C -0.142240 7 H 0.137051 8 C -0.281829 9 H 0.137975 10 H 0.152655 11 C -0.287440 12 H 0.145431 13 H 0.138445 14 C -0.287522 15 H 0.145456 16 H 0.138433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008878 4 C -0.005293 6 C -0.005189 8 C 0.008801 11 C -0.003564 14 C -0.003633 APT charges: 1 1 C -0.281762 2 H 0.137975 3 H 0.152665 4 C -0.142352 5 H 0.137059 6 C -0.142240 7 H 0.137051 8 C -0.281829 9 H 0.137975 10 H 0.152655 11 C -0.287440 12 H 0.145431 13 H 0.138445 14 C -0.287522 15 H 0.145456 16 H 0.138433 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008878 4 C -0.005293 6 C -0.005189 8 C 0.008801 11 C -0.003564 14 C -0.003633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3246 Y= -0.0010 Z= 0.1340 Tot= 0.3511 N-N= 1.436597440780D+02 E-N=-2.453000551885D+02 KE=-2.102494732543D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.119 -0.036 57.008 -12.430 -0.015 25.951 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017558575 0.006861474 -0.006986656 2 1 -0.000033912 -0.000011676 0.000009853 3 1 0.000006674 -0.000019245 0.000017639 4 6 0.000031784 -0.000002042 -0.000053390 5 1 0.000010111 0.000045311 0.000003286 6 6 0.000035696 -0.000005811 -0.000058414 7 1 0.000009396 -0.000040309 -0.000005839 8 6 -0.017601241 -0.006801003 -0.006978239 9 1 -0.000030266 0.000009553 0.000018423 10 1 0.000020050 0.000035074 0.000019916 11 6 0.017554814 0.006760362 0.007026724 12 1 0.000008426 0.000019983 0.000007469 13 1 0.000021189 0.000015116 -0.000016894 14 6 0.017524914 -0.006858265 0.006960407 15 1 -0.000002929 -0.000000970 0.000012706 16 1 0.000003867 -0.000007551 0.000023009 ------------------------------------------------------------------- Cartesian Forces: Max 0.017601241 RMS 0.005800188 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016409614 RMS 0.002504083 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01859 0.00170 0.00617 0.00859 0.01025 Eigenvalues --- 0.01186 0.01319 0.01502 0.01623 0.01874 Eigenvalues --- 0.02110 0.02332 0.02541 0.02659 0.03110 Eigenvalues --- 0.03414 0.04036 0.04276 0.04509 0.05448 Eigenvalues --- 0.05860 0.06011 0.06629 0.08083 0.09176 Eigenvalues --- 0.10756 0.10969 0.12156 0.21801 0.22662 Eigenvalues --- 0.25027 0.26079 0.26443 0.27076 0.27233 Eigenvalues --- 0.27329 0.27688 0.27911 0.40325 0.60219 Eigenvalues --- 0.61672 0.69329 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D18 D3 1 -0.52812 -0.49348 0.24578 -0.21664 0.19446 D46 D43 D21 A17 R13 1 0.18042 -0.17547 -0.16941 -0.15751 -0.13607 RFO step: Lambda0=1.325785765D-02 Lambda=-3.67214637D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.02571863 RMS(Int)= 0.00145498 Iteration 2 RMS(Cart)= 0.00112821 RMS(Int)= 0.00086202 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00086201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04460 -0.00001 0.00000 0.00123 0.00123 2.04583 R2 2.05037 -0.00078 0.00000 -0.00006 0.00041 2.05078 R3 2.56517 0.00037 0.00000 0.02424 0.02438 2.58955 R4 4.15740 0.01641 0.00000 -0.15322 -0.15311 4.00428 R5 4.37737 0.00340 0.00000 -0.00287 -0.00316 4.37421 R6 2.06001 0.00002 0.00000 -0.00101 -0.00101 2.05899 R7 2.71998 0.00110 0.00000 -0.03318 -0.03297 2.68700 R8 2.06004 0.00001 0.00000 -0.00102 -0.00102 2.05903 R9 2.56519 0.00061 0.00000 0.02446 0.02453 2.58972 R10 2.04460 -0.00001 0.00000 0.00121 0.00121 2.04581 R11 2.05032 -0.00004 0.00000 -0.00002 0.00058 2.05090 R12 4.15739 0.01476 0.00000 -0.15587 -0.15620 4.00119 R13 4.37857 0.00362 0.00000 -0.01137 -0.01146 4.36711 R14 4.15513 0.00189 0.00000 0.07425 0.07414 4.22927 R15 2.04663 -0.00001 0.00000 0.00112 0.00112 2.04776 R16 2.04555 -0.00118 0.00000 0.00011 0.00024 2.04579 R17 2.56428 -0.00109 0.00000 0.02835 0.02814 2.59242 R18 2.04653 0.00001 0.00000 0.00103 0.00103 2.04756 R19 2.04569 -0.00002 0.00000 0.00067 0.00067 2.04635 A1 1.97673 -0.00021 0.00000 -0.00135 -0.00325 1.97348 A2 2.12751 -0.00005 0.00000 -0.01256 -0.01298 2.11454 A3 1.78825 -0.00036 0.00000 -0.01370 -0.01380 1.77445 A4 2.14609 0.00089 0.00000 -0.00958 -0.01166 2.13443 A5 1.71999 0.00325 0.00000 0.03134 0.03161 1.75161 A6 2.11068 -0.00004 0.00000 -0.00804 -0.00791 2.10277 A7 2.11864 -0.00005 0.00000 -0.01300 -0.01349 2.10514 A8 2.04108 0.00016 0.00000 0.01750 0.01763 2.05871 A9 2.04108 0.00003 0.00000 0.01744 0.01759 2.05867 A10 2.11867 0.00022 0.00000 -0.01285 -0.01341 2.10525 A11 2.11063 -0.00016 0.00000 -0.00808 -0.00791 2.10272 A12 2.12751 -0.00025 0.00000 -0.01387 -0.01434 2.11317 A13 2.14617 0.00041 0.00000 -0.01068 -0.01371 2.13246 A14 1.71939 0.00314 0.00000 0.03325 0.03359 1.75297 A15 1.97661 0.00021 0.00000 0.00049 -0.00064 1.97597 A16 1.78846 -0.00001 0.00000 -0.01055 -0.01078 1.77769 A17 1.50385 0.00491 0.00000 -0.06216 -0.06184 1.44202 A18 1.50481 0.00073 0.00000 0.06058 0.06153 1.56634 A19 1.50378 -0.00095 0.00000 0.04672 0.04688 1.55066 A20 1.91808 -0.00050 0.00000 0.00244 0.00227 1.92036 A21 1.97471 -0.00011 0.00000 0.06547 0.06539 2.04011 A22 1.72501 0.00038 0.00000 -0.00043 0.00032 1.72534 A23 1.99232 -0.00026 0.00000 0.00073 -0.00298 1.98934 A24 2.12708 -0.00073 0.00000 -0.01721 -0.01928 2.10780 A25 2.13139 0.00117 0.00000 -0.01251 -0.01344 2.11795 A26 1.91756 -0.00143 0.00000 0.00072 0.00034 1.91791 A27 1.50450 0.00100 0.00000 0.06407 0.06514 1.56964 A28 1.50463 0.00026 0.00000 0.04872 0.04927 1.55390 A29 1.72521 -0.00010 0.00000 -0.00353 -0.00244 1.72278 A30 1.97433 -0.00012 0.00000 0.06858 0.06838 2.04271 A31 1.22386 0.00037 0.00000 0.04553 0.04541 1.26926 A32 2.12713 -0.00067 0.00000 -0.01719 -0.01934 2.10779 A33 2.13106 0.00075 0.00000 -0.01330 -0.01478 2.11628 A34 1.99262 -0.00001 0.00000 0.00054 -0.00304 1.98958 D1 -0.01722 0.00009 0.00000 -0.00410 -0.00391 -0.02113 D2 -2.98243 -0.00045 0.00000 0.01835 0.01821 -2.96423 D3 -2.86774 -0.00261 0.00000 0.09798 0.09793 -2.76981 D4 0.45023 -0.00314 0.00000 0.12043 0.12005 0.57028 D5 1.91170 0.00197 0.00000 -0.00347 -0.00366 1.90804 D6 -1.05351 0.00143 0.00000 0.01898 0.01845 -1.03506 D7 3.09837 -0.00053 0.00000 -0.00759 -0.00806 3.09031 D8 0.95863 0.00002 0.00000 -0.01399 -0.01381 0.94481 D9 -1.04080 0.00016 0.00000 -0.00289 -0.00405 -1.04485 D10 0.90831 -0.00158 0.00000 -0.00120 -0.00111 0.90720 D11 -1.23143 -0.00103 0.00000 -0.00760 -0.00686 -1.23830 D12 3.05232 -0.00089 0.00000 0.00349 0.00290 3.05522 D13 2.97169 0.00050 0.00000 -0.02152 -0.02158 2.95011 D14 -0.00014 -0.00006 0.00000 0.00216 0.00216 0.00201 D15 -0.00025 0.00001 0.00000 0.00240 0.00237 0.00211 D16 -2.97208 -0.00056 0.00000 0.02609 0.02610 -2.94598 D17 2.98255 0.00093 0.00000 -0.01707 -0.01714 2.96541 D18 -0.45032 0.00259 0.00000 -0.12125 -0.12084 -0.57117 D19 1.05380 -0.00122 0.00000 -0.02248 -0.02198 1.03181 D20 0.01745 0.00033 0.00000 0.00513 0.00476 0.02221 D21 2.86776 0.00198 0.00000 -0.09905 -0.09894 2.76882 D22 -1.91131 -0.00182 0.00000 -0.00028 -0.00008 -1.91139 D23 2.06229 -0.00012 0.00000 0.07964 0.07926 2.14155 D24 -1.34789 0.00133 0.00000 -0.01844 -0.01893 -1.36681 D25 1.22967 0.00081 0.00000 0.01271 0.01187 1.24154 D26 -3.05434 0.00057 0.00000 0.00232 0.00223 -3.05211 D27 -0.91022 0.00138 0.00000 0.00736 0.00711 -0.90311 D28 -0.96024 -0.00011 0.00000 0.01871 0.01843 -0.94181 D29 1.03894 -0.00035 0.00000 0.00832 0.00878 1.04772 D30 -3.10012 0.00046 0.00000 0.01336 0.01366 -3.08646 D31 2.13760 0.00017 0.00000 0.01294 0.01456 2.15217 D32 0.00110 0.00020 0.00000 -0.00318 -0.00315 -0.00205 D33 -0.45680 0.00085 0.00000 -0.00711 -0.00658 -0.46338 D34 1.71415 0.00019 0.00000 0.07037 0.07021 1.78436 D35 -1.71390 0.00051 0.00000 -0.05927 -0.05881 -1.77271 D36 0.45858 -0.00032 0.00000 0.00254 0.00197 0.46055 D37 0.00068 0.00033 0.00000 -0.00140 -0.00146 -0.00078 D38 2.17163 -0.00033 0.00000 0.07609 0.07533 2.24696 D39 -1.25642 -0.00001 0.00000 -0.05355 -0.05369 -1.31011 D40 -1.71267 -0.00005 0.00000 -0.07348 -0.07329 -1.78596 D41 -2.17057 0.00060 0.00000 -0.07742 -0.07672 -2.24729 D42 0.00038 -0.00006 0.00000 0.00007 0.00007 0.00045 D43 2.85552 0.00026 0.00000 -0.12957 -0.12895 2.72657 D44 1.71554 -0.00081 0.00000 0.05193 0.05148 1.76702 D45 1.25764 -0.00016 0.00000 0.04799 0.04805 1.30569 D46 -2.85460 -0.00082 0.00000 0.12547 0.12484 -2.72976 D47 0.00054 -0.00050 0.00000 -0.00416 -0.00418 -0.00364 Item Value Threshold Converged? Maximum Force 0.016410 0.000450 NO RMS Force 0.002504 0.000300 NO Maximum Displacement 0.077172 0.001800 NO RMS Displacement 0.025885 0.001200 NO Predicted change in Energy= 5.286819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390473 1.409034 -0.502808 2 1 0 -0.265626 2.478892 -0.393920 3 1 0 -0.064749 1.039068 -1.469631 4 6 0 -1.263691 0.712745 0.291217 5 1 0 -1.836545 1.224606 1.063880 6 6 0 -1.266099 -0.709154 0.291425 7 1 0 -1.842336 -1.218810 1.063052 8 6 0 -0.393643 -1.408806 -0.500642 9 1 0 -0.274526 -2.479204 -0.390761 10 1 0 -0.066499 -1.038943 -1.467092 11 6 0 1.455848 -0.687504 0.235713 12 1 0 1.301364 -1.242518 1.153505 13 1 0 1.959290 -1.250798 -0.539683 14 6 0 1.458154 0.684344 0.237097 15 1 0 1.305958 1.237957 1.155993 16 1 0 1.966963 1.246102 -0.536322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082608 0.000000 3 H 1.085226 1.808480 0.000000 4 C 1.370331 2.141220 2.155118 0.000000 5 H 2.140012 2.483184 3.097153 1.089573 0.000000 6 C 2.425747 3.410907 2.756961 1.421901 2.159056 7 H 3.386058 4.275721 3.830445 2.159042 2.443423 8 C 2.817843 3.891269 2.653148 2.425903 3.385934 9 H 3.891580 4.958105 3.685946 3.410584 4.274820 10 H 2.650923 3.683275 2.078013 2.755601 3.829169 11 C 2.889600 3.658685 2.863820 3.059358 3.896392 12 H 3.554773 4.324219 3.735336 3.338578 3.992643 13 H 3.549289 4.345352 3.194530 3.864390 4.807016 14 C 2.118976 2.567100 2.314732 2.722532 3.439548 15 H 2.378817 2.532198 2.968551 2.761664 3.143881 16 H 2.363297 2.554311 2.245391 3.377339 4.126473 6 7 8 9 10 6 C 0.000000 7 H 1.089591 0.000000 8 C 1.370423 2.140081 0.000000 9 H 2.140483 2.481974 1.082596 0.000000 10 H 2.154108 3.096382 1.085288 1.810005 0.000000 11 C 2.722603 3.441626 2.117336 2.568434 2.310973 12 H 2.760348 3.145090 2.374216 2.529343 2.963110 13 H 3.374500 4.125790 2.358556 2.553643 2.238033 14 C 3.060448 3.898388 2.890448 3.661205 2.863311 15 H 3.339790 3.994509 3.555058 4.325236 3.734768 16 H 3.867930 4.810878 3.552784 4.350100 3.197301 11 12 13 14 15 11 C 0.000000 12 H 1.083626 0.000000 13 H 1.082587 1.816541 0.000000 14 C 1.371851 2.139435 2.144598 0.000000 15 H 2.139342 2.480480 3.081568 1.083522 0.000000 16 H 2.143854 3.080871 2.496914 1.082883 1.816845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377253 1.409980 0.505534 2 1 0 0.251257 2.479538 0.395034 3 1 0 0.041901 1.039522 1.468870 4 6 0 1.260523 0.715419 -0.278829 5 1 0 1.840580 1.228354 -1.045380 6 6 0 1.266033 -0.706471 -0.278655 7 1 0 1.851690 -1.215043 -1.043879 8 6 0 0.386591 -1.407847 0.504106 9 1 0 0.271004 -2.478527 0.393211 10 1 0 0.048209 -1.038480 1.466870 11 6 0 -1.456398 -0.690752 -0.252385 12 1 0 -1.290788 -1.245634 -1.168314 13 1 0 -1.966966 -1.254968 0.517663 14 6 0 -1.461681 0.681088 -0.254137 15 1 0 -1.300765 1.234824 -1.171472 16 1 0 -1.980047 1.241909 0.513595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4146113 3.8652393 2.4529692 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1441224225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\TTS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000016 0.005493 -0.001005 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113033507992 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001786740 0.005183213 -0.004461549 2 1 -0.000260092 0.000196681 -0.000097187 3 1 -0.000276439 -0.000312973 -0.000492113 4 6 -0.002043304 -0.006136050 0.003119282 5 1 -0.000381168 -0.000085026 -0.000189313 6 6 -0.002069623 0.006163211 0.003254693 7 1 -0.000343949 0.000093095 -0.000162296 8 6 -0.002264735 -0.004971773 -0.004586429 9 1 -0.000094335 -0.000172967 -0.000181907 10 1 -0.000267356 0.000118959 -0.000593265 11 6 0.005067979 -0.003662705 0.002580926 12 1 -0.000368915 -0.000328409 0.000117151 13 1 0.000298210 -0.000080583 -0.000358907 14 6 0.005319306 0.003472413 0.002315829 15 1 -0.000499752 0.000374695 0.000050348 16 1 -0.000029085 0.000148219 -0.000315264 ------------------------------------------------------------------- Cartesian Forces: Max 0.006163211 RMS 0.002496335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005623190 RMS 0.001171378 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04100 0.00170 0.00627 0.00859 0.01027 Eigenvalues --- 0.01208 0.01326 0.01506 0.01624 0.01874 Eigenvalues --- 0.02109 0.02326 0.02620 0.02685 0.03107 Eigenvalues --- 0.03413 0.04042 0.04286 0.04638 0.05443 Eigenvalues --- 0.05854 0.06099 0.06619 0.08062 0.09219 Eigenvalues --- 0.10751 0.10964 0.12151 0.21775 0.22643 Eigenvalues --- 0.25013 0.26078 0.26440 0.27072 0.27230 Eigenvalues --- 0.27324 0.27687 0.27910 0.40080 0.60210 Eigenvalues --- 0.61660 0.68922 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D18 D3 1 0.54257 0.50561 -0.23538 0.20409 -0.19897 D21 D46 A17 D43 R13 1 0.17091 -0.16579 0.16488 0.16101 0.12611 RFO step: Lambda0=4.354814140D-04 Lambda=-4.94860030D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00960001 RMS(Int)= 0.00018217 Iteration 2 RMS(Cart)= 0.00013007 RMS(Int)= 0.00009774 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04583 0.00015 0.00000 -0.00070 -0.00070 2.04513 R2 2.05078 0.00000 0.00000 0.00087 0.00102 2.05180 R3 2.58955 0.00499 0.00000 0.01866 0.01867 2.60822 R4 4.00428 0.00413 0.00000 -0.03444 -0.03444 3.96985 R5 4.37421 0.00143 0.00000 0.03009 0.03000 4.40421 R6 2.05899 0.00003 0.00000 0.00026 0.00026 2.05926 R7 2.68700 -0.00278 0.00000 -0.02457 -0.02455 2.66245 R8 2.05903 0.00002 0.00000 0.00020 0.00020 2.05923 R9 2.58972 0.00510 0.00000 0.01866 0.01867 2.60840 R10 2.04581 0.00014 0.00000 -0.00057 -0.00057 2.04525 R11 2.05090 0.00015 0.00000 0.00052 0.00070 2.05159 R12 4.00119 0.00369 0.00000 -0.03356 -0.03353 3.96766 R13 4.36711 0.00132 0.00000 0.03915 0.03897 4.40608 R14 4.22927 0.00084 0.00000 0.07945 0.07953 4.30880 R15 2.04776 0.00032 0.00000 -0.00019 -0.00019 2.04757 R16 2.04579 0.00018 0.00000 0.00074 0.00072 2.04651 R17 2.59242 0.00562 0.00000 0.02043 0.02041 2.61283 R18 2.04756 0.00030 0.00000 -0.00005 -0.00005 2.04751 R19 2.04635 0.00029 0.00000 0.00029 0.00029 2.04665 A1 1.97348 0.00003 0.00000 0.00373 0.00340 1.97688 A2 2.11454 0.00019 0.00000 -0.00559 -0.00565 2.10888 A3 1.77445 0.00020 0.00000 0.00740 0.00738 1.78183 A4 2.13443 0.00000 0.00000 -0.00952 -0.00972 2.12470 A5 1.75161 0.00031 0.00000 -0.00660 -0.00661 1.74499 A6 2.10277 -0.00010 0.00000 -0.00667 -0.00669 2.09608 A7 2.10514 0.00056 0.00000 0.00037 0.00034 2.10549 A8 2.05871 -0.00035 0.00000 0.00809 0.00809 2.06680 A9 2.05867 -0.00036 0.00000 0.00813 0.00812 2.06679 A10 2.10525 0.00056 0.00000 0.00022 0.00020 2.10546 A11 2.10272 -0.00009 0.00000 -0.00662 -0.00664 2.09608 A12 2.11317 0.00020 0.00000 -0.00467 -0.00474 2.10842 A13 2.13246 0.00008 0.00000 -0.00784 -0.00802 2.12444 A14 1.75297 0.00033 0.00000 -0.00675 -0.00676 1.74621 A15 1.97597 -0.00008 0.00000 0.00135 0.00105 1.97701 A16 1.77769 0.00011 0.00000 0.00233 0.00230 1.77998 A17 1.44202 0.00114 0.00000 -0.03251 -0.03250 1.40952 A18 1.56634 0.00013 0.00000 0.01423 0.01438 1.58072 A19 1.55066 -0.00020 0.00000 0.02049 0.02047 1.57112 A20 1.92036 -0.00039 0.00000 -0.00208 -0.00208 1.91827 A21 2.04011 -0.00007 0.00000 0.01155 0.01146 2.05157 A22 1.72534 -0.00008 0.00000 -0.00302 -0.00290 1.72243 A23 1.98934 -0.00011 0.00000 0.00164 0.00133 1.99067 A24 2.10780 -0.00011 0.00000 -0.00388 -0.00405 2.10375 A25 2.11795 0.00040 0.00000 -0.00981 -0.00991 2.10804 A26 1.91791 -0.00052 0.00000 0.00168 0.00167 1.91958 A27 1.56964 0.00011 0.00000 0.01060 0.01072 1.58036 A28 1.55390 0.00008 0.00000 0.01531 0.01528 1.56919 A29 1.72278 -0.00018 0.00000 -0.00065 -0.00059 1.72219 A30 2.04271 -0.00013 0.00000 0.00914 0.00907 2.05178 A31 1.26926 0.00012 0.00000 0.01747 0.01760 1.28686 A32 2.10779 -0.00009 0.00000 -0.00384 -0.00398 2.10381 A33 2.11628 0.00031 0.00000 -0.00821 -0.00829 2.10799 A34 1.98958 -0.00008 0.00000 0.00166 0.00147 1.99105 D1 -0.02113 0.00009 0.00000 0.00643 0.00643 -0.01471 D2 -2.96423 -0.00053 0.00000 -0.00507 -0.00505 -2.96928 D3 -2.76981 -0.00059 0.00000 0.04096 0.04092 -2.72889 D4 0.57028 -0.00121 0.00000 0.02946 0.02945 0.59972 D5 1.90804 0.00064 0.00000 0.00855 0.00853 1.91657 D6 -1.03506 0.00002 0.00000 -0.00295 -0.00295 -1.03801 D7 3.09031 -0.00025 0.00000 -0.00263 -0.00273 3.08758 D8 0.94481 -0.00008 0.00000 -0.00340 -0.00345 0.94136 D9 -1.04485 0.00001 0.00000 -0.00473 -0.00484 -1.04969 D10 0.90720 -0.00066 0.00000 0.00322 0.00323 0.91043 D11 -1.23830 -0.00048 0.00000 0.00245 0.00251 -1.23579 D12 3.05522 -0.00040 0.00000 0.00112 0.00112 3.05634 D13 2.95011 0.00061 0.00000 0.00632 0.00639 2.95650 D14 0.00201 0.00001 0.00000 -0.00291 -0.00291 -0.00089 D15 0.00211 -0.00002 0.00000 -0.00327 -0.00327 -0.00115 D16 -2.94598 -0.00062 0.00000 -0.01250 -0.01256 -2.95854 D17 2.96541 0.00052 0.00000 0.00398 0.00396 2.96938 D18 -0.57117 0.00111 0.00000 -0.03010 -0.03009 -0.60125 D19 1.03181 0.00006 0.00000 0.00789 0.00790 1.03972 D20 0.02221 -0.00008 0.00000 -0.00715 -0.00714 0.01507 D21 2.76882 0.00051 0.00000 -0.04122 -0.04119 2.72763 D22 -1.91139 -0.00054 0.00000 -0.00324 -0.00320 -1.91459 D23 2.14155 -0.00045 0.00000 0.01004 0.01006 2.15162 D24 -1.36681 0.00015 0.00000 -0.02266 -0.02266 -1.38948 D25 1.24154 0.00042 0.00000 -0.00295 -0.00305 1.23849 D26 -3.05211 0.00031 0.00000 -0.00194 -0.00188 -3.05399 D27 -0.90311 0.00058 0.00000 -0.00438 -0.00439 -0.90750 D28 -0.94181 0.00004 0.00000 0.00386 0.00386 -0.93795 D29 1.04772 -0.00007 0.00000 0.00487 0.00502 1.05275 D30 -3.08646 0.00019 0.00000 0.00243 0.00252 -3.08395 D31 2.15217 0.00018 0.00000 0.00562 0.00561 2.15777 D32 -0.00205 0.00006 0.00000 0.00011 0.00012 -0.00192 D33 -0.46338 0.00019 0.00000 0.00364 0.00387 -0.45951 D34 1.78436 -0.00021 0.00000 0.01277 0.01286 1.79722 D35 -1.77271 0.00016 0.00000 -0.01645 -0.01630 -1.78901 D36 0.46055 -0.00001 0.00000 -0.00431 -0.00452 0.45603 D37 -0.00078 0.00012 0.00000 -0.00077 -0.00078 -0.00156 D38 2.24696 -0.00028 0.00000 0.00835 0.00821 2.25517 D39 -1.31011 0.00009 0.00000 -0.02086 -0.02095 -1.33106 D40 -1.78596 0.00022 0.00000 -0.01455 -0.01463 -1.80058 D41 -2.24729 0.00035 0.00000 -0.01102 -0.01088 -2.25817 D42 0.00045 -0.00005 0.00000 -0.00189 -0.00189 -0.00144 D43 2.72657 0.00032 0.00000 -0.03111 -0.03105 2.69552 D44 1.76702 -0.00027 0.00000 0.01986 0.01972 1.78674 D45 1.30569 -0.00014 0.00000 0.02340 0.02347 1.32915 D46 -2.72976 -0.00053 0.00000 0.03252 0.03246 -2.69730 D47 -0.00364 -0.00017 0.00000 0.00331 0.00330 -0.00034 Item Value Threshold Converged? Maximum Force 0.005623 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.042191 0.001800 NO RMS Displacement 0.009608 0.001200 NO Predicted change in Energy=-3.133980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380619 1.408744 -0.504999 2 1 0 -0.263902 2.479067 -0.395367 3 1 0 -0.083497 1.042860 -1.483128 4 6 0 -1.257845 0.707040 0.296918 5 1 0 -1.834237 1.226879 1.061778 6 6 0 -1.259552 -0.701868 0.297891 7 1 0 -1.836314 -1.219230 1.064129 8 6 0 -0.384672 -1.406818 -0.503901 9 1 0 -0.270824 -2.477340 -0.392598 10 1 0 -0.088825 -1.043475 -1.483241 11 6 0 1.446227 -0.694301 0.236654 12 1 0 1.300381 -1.245491 1.158038 13 1 0 1.972610 -1.248373 -0.530640 14 6 0 1.447586 0.688350 0.237872 15 1 0 1.301501 1.238239 1.159956 16 1 0 1.975373 1.242727 -0.528339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082236 0.000000 3 H 1.085767 1.810652 0.000000 4 C 1.380211 2.146453 2.158803 0.000000 5 H 2.144964 2.481370 3.094431 1.089712 0.000000 6 C 2.423187 3.404449 2.756666 1.408909 2.152638 7 H 3.389315 4.275513 3.831179 2.152616 2.446111 8 C 2.815564 3.889276 2.655280 2.423249 3.389535 9 H 3.889259 4.956413 3.690007 3.404397 4.275595 10 H 2.656215 3.690857 2.086341 2.756787 3.831200 11 C 2.882744 3.659817 2.883649 3.046209 3.890142 12 H 3.554774 4.328093 3.758647 3.331430 3.993459 13 H 3.549452 4.349034 3.222508 3.865789 4.811938 14 C 2.100752 2.556727 2.330607 2.706139 3.426251 15 H 2.372904 2.531635 2.990365 2.752682 3.137295 16 H 2.361949 2.561361 2.278270 3.379601 4.128178 6 7 8 9 10 6 C 0.000000 7 H 1.089696 0.000000 8 C 1.380305 2.145034 0.000000 9 H 2.146313 2.481059 1.082297 0.000000 10 H 2.158641 3.094140 1.085657 1.810689 0.000000 11 C 2.706483 3.425688 2.099593 2.554104 2.331598 12 H 2.754748 3.138210 2.372229 2.527966 2.991164 13 H 3.381125 4.129411 2.362752 2.561720 2.280120 14 C 3.043831 3.886587 2.880472 3.656776 2.884788 15 H 3.326584 3.986755 3.550763 4.322980 3.758419 16 H 3.863787 4.808965 3.548309 4.347726 3.224821 11 12 13 14 15 11 C 0.000000 12 H 1.083527 0.000000 13 H 1.082965 1.817563 0.000000 14 C 1.382652 2.146652 2.148756 0.000000 15 H 2.146658 2.483731 3.080866 1.083494 0.000000 16 H 2.148788 3.080700 2.491103 1.083039 1.817818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386546 1.404743 0.508687 2 1 0 0.282747 2.476220 0.397337 3 1 0 0.074172 1.042575 1.483441 4 6 0 1.265308 0.693168 -0.282781 5 1 0 1.856124 1.206350 -1.041104 6 6 0 1.251711 -0.715676 -0.283241 7 1 0 1.831638 -1.239639 -1.042574 8 6 0 0.360005 -1.410696 0.508622 9 1 0 0.235822 -2.479971 0.396385 10 1 0 0.056819 -1.043694 1.484346 11 6 0 -1.454353 -0.678680 -0.253316 12 1 0 -1.303861 -1.231861 -1.172758 13 1 0 -1.995567 -1.226635 0.508031 14 6 0 -1.440668 0.703903 -0.255033 15 1 0 -1.277960 1.251733 -1.175558 16 1 0 -1.971224 1.264347 0.504826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4090233 3.8935417 2.4687400 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1890444677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\TTS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000119 0.000374 0.006386 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112753033206 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005431490 0.000570481 -0.000607443 2 1 -0.000069077 0.000075356 -0.000084252 3 1 -0.000376077 0.000039850 -0.000239301 4 6 -0.002254987 -0.003229475 0.002166231 5 1 -0.000226807 0.000029458 -0.000145931 6 6 -0.002232889 0.003240349 0.002154614 7 1 -0.000241275 -0.000030532 -0.000159033 8 6 0.005411170 -0.000711889 -0.000511953 9 1 -0.000092647 -0.000087319 -0.000123559 10 1 -0.000297524 0.000001499 -0.000256406 11 6 -0.003219655 -0.005108504 -0.001330345 12 1 0.000217978 0.000017336 0.000231000 13 1 0.000366292 0.000006286 -0.000010351 14 6 -0.003029701 0.005217191 -0.001351930 15 1 0.000243502 -0.000011029 0.000228723 16 1 0.000370205 -0.000019056 0.000039936 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431490 RMS 0.001926173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004100922 RMS 0.000780576 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07647 0.00173 0.00783 0.00907 0.01030 Eigenvalues --- 0.01282 0.01404 0.01521 0.01681 0.01899 Eigenvalues --- 0.02110 0.02381 0.02644 0.02857 0.03237 Eigenvalues --- 0.03411 0.04073 0.04284 0.04762 0.05446 Eigenvalues --- 0.05846 0.06250 0.06638 0.08057 0.09244 Eigenvalues --- 0.10753 0.10968 0.12150 0.21745 0.22620 Eigenvalues --- 0.24998 0.26078 0.26438 0.27069 0.27228 Eigenvalues --- 0.27314 0.27687 0.27907 0.39634 0.60207 Eigenvalues --- 0.61634 0.67892 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 0.54274 0.50018 -0.22860 -0.21123 0.19797 D21 A17 D46 D43 R7 1 0.18277 0.18036 -0.15568 0.14738 0.13349 RFO step: Lambda0=3.357977982D-04 Lambda=-9.76216271D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00483555 RMS(Int)= 0.00003652 Iteration 2 RMS(Cart)= 0.00002751 RMS(Int)= 0.00002071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04513 0.00006 0.00000 -0.00053 -0.00053 2.04460 R2 2.05180 0.00023 0.00000 -0.00038 -0.00036 2.05144 R3 2.60822 0.00367 0.00000 -0.00158 -0.00159 2.60663 R4 3.96985 -0.00255 0.00000 0.02843 0.02844 3.99828 R5 4.40421 -0.00040 0.00000 0.00333 0.00331 4.40752 R6 2.05926 0.00003 0.00000 0.00005 0.00005 2.05931 R7 2.66245 -0.00143 0.00000 0.00415 0.00415 2.66661 R8 2.05923 0.00003 0.00000 0.00007 0.00007 2.05930 R9 2.60840 0.00362 0.00000 -0.00178 -0.00177 2.60663 R10 2.04525 0.00006 0.00000 -0.00061 -0.00061 2.04464 R11 2.05159 0.00020 0.00000 -0.00027 -0.00022 2.05137 R12 3.96766 -0.00226 0.00000 0.03007 0.03008 3.99774 R13 4.40608 -0.00059 0.00000 -0.00291 -0.00293 4.40315 R14 4.30880 -0.00012 0.00000 -0.01749 -0.01749 4.29131 R15 2.04757 0.00016 0.00000 -0.00029 -0.00029 2.04728 R16 2.04651 0.00031 0.00000 -0.00014 -0.00014 2.04637 R17 2.61283 0.00410 0.00000 -0.00238 -0.00238 2.61045 R18 2.04751 0.00016 0.00000 -0.00023 -0.00023 2.04727 R19 2.04665 0.00014 0.00000 -0.00034 -0.00034 2.04631 A1 1.97688 0.00002 0.00000 0.00176 0.00172 1.97860 A2 2.10888 0.00002 0.00000 0.00236 0.00235 2.11124 A3 1.78183 0.00003 0.00000 0.00019 0.00019 1.78202 A4 2.12470 -0.00031 0.00000 0.00077 0.00073 2.12544 A5 1.74499 -0.00025 0.00000 -0.00110 -0.00111 1.74388 A6 2.09608 0.00001 0.00000 0.00067 0.00067 2.09675 A7 2.10549 0.00006 0.00000 0.00203 0.00202 2.10751 A8 2.06680 -0.00006 0.00000 -0.00190 -0.00190 2.06490 A9 2.06679 -0.00004 0.00000 -0.00181 -0.00182 2.06497 A10 2.10546 0.00002 0.00000 0.00202 0.00202 2.10747 A11 2.09608 0.00002 0.00000 0.00068 0.00067 2.09675 A12 2.10842 0.00007 0.00000 0.00273 0.00271 2.11114 A13 2.12444 -0.00022 0.00000 0.00148 0.00141 2.12585 A14 1.74621 -0.00028 0.00000 -0.00158 -0.00160 1.74461 A15 1.97701 -0.00004 0.00000 0.00142 0.00139 1.97840 A16 1.77998 0.00005 0.00000 0.00299 0.00299 1.78297 A17 1.40952 -0.00071 0.00000 0.01435 0.01437 1.42389 A18 1.58072 0.00002 0.00000 -0.00919 -0.00916 1.57156 A19 1.57112 0.00024 0.00000 -0.00786 -0.00786 1.56326 A20 1.91827 0.00000 0.00000 0.00025 0.00025 1.91852 A21 2.05157 0.00017 0.00000 -0.00888 -0.00891 2.04266 A22 1.72243 -0.00014 0.00000 -0.00004 -0.00001 1.72242 A23 1.99067 0.00009 0.00000 0.00261 0.00253 1.99320 A24 2.10375 0.00003 0.00000 0.00231 0.00227 2.10602 A25 2.10804 -0.00022 0.00000 0.00211 0.00208 2.11012 A26 1.91958 0.00000 0.00000 -0.00187 -0.00186 1.91772 A27 1.58036 0.00004 0.00000 -0.00802 -0.00800 1.57237 A28 1.56919 0.00015 0.00000 -0.00542 -0.00542 1.56377 A29 1.72219 -0.00017 0.00000 -0.00139 -0.00137 1.72082 A30 2.05178 0.00018 0.00000 -0.00847 -0.00848 2.04331 A31 1.28686 0.00015 0.00000 -0.00466 -0.00466 1.28221 A32 2.10381 0.00002 0.00000 0.00224 0.00219 2.10600 A33 2.10799 -0.00013 0.00000 0.00232 0.00229 2.11029 A34 1.99105 0.00004 0.00000 0.00186 0.00181 1.99286 D1 -0.01471 -0.00007 0.00000 0.00169 0.00169 -0.01301 D2 -2.96928 -0.00011 0.00000 -0.00317 -0.00317 -2.97245 D3 -2.72889 0.00072 0.00000 -0.01243 -0.01243 -2.74131 D4 0.59972 0.00068 0.00000 -0.01729 -0.01729 0.58244 D5 1.91657 -0.00019 0.00000 0.00212 0.00211 1.91868 D6 -1.03801 -0.00023 0.00000 -0.00274 -0.00275 -1.04076 D7 3.08758 0.00005 0.00000 0.00083 0.00083 3.08841 D8 0.94136 0.00002 0.00000 0.00238 0.00237 0.94373 D9 -1.04969 -0.00003 0.00000 0.00059 0.00057 -1.04913 D10 0.91043 0.00012 0.00000 -0.00138 -0.00137 0.90906 D11 -1.23579 0.00008 0.00000 0.00017 0.00017 -1.23561 D12 3.05634 0.00004 0.00000 -0.00162 -0.00163 3.05471 D13 2.95650 0.00006 0.00000 0.00733 0.00733 2.96383 D14 -0.00089 0.00001 0.00000 0.00187 0.00187 0.00098 D15 -0.00115 0.00001 0.00000 0.00229 0.00229 0.00114 D16 -2.95854 -0.00003 0.00000 -0.00316 -0.00316 -2.96170 D17 2.96938 0.00003 0.00000 0.00294 0.00294 2.97231 D18 -0.60125 -0.00050 0.00000 0.01895 0.01895 -0.58230 D19 1.03972 0.00013 0.00000 -0.00077 -0.00075 1.03896 D20 0.01507 -0.00001 0.00000 -0.00235 -0.00236 0.01272 D21 2.72763 -0.00054 0.00000 0.01366 0.01366 2.74128 D22 -1.91459 0.00009 0.00000 -0.00606 -0.00605 -1.92064 D23 2.15162 0.00024 0.00000 -0.01109 -0.01108 2.14054 D24 -1.38948 -0.00022 0.00000 0.00412 0.00412 -1.38535 D25 1.23849 -0.00005 0.00000 -0.00047 -0.00050 1.23799 D26 -3.05399 0.00004 0.00000 0.00201 0.00201 -3.05198 D27 -0.90750 -0.00009 0.00000 0.00097 0.00095 -0.90655 D28 -0.93795 -0.00004 0.00000 -0.00391 -0.00392 -0.94187 D29 1.05275 0.00006 0.00000 -0.00143 -0.00141 1.05133 D30 -3.08395 -0.00008 0.00000 -0.00247 -0.00247 -3.08641 D31 2.15777 0.00000 0.00000 -0.00278 -0.00274 2.15504 D32 -0.00192 -0.00002 0.00000 0.00058 0.00059 -0.00133 D33 -0.45951 -0.00007 0.00000 0.00137 0.00140 -0.45811 D34 1.79722 0.00003 0.00000 -0.00973 -0.00972 1.78750 D35 -1.78901 -0.00014 0.00000 0.00757 0.00759 -1.78141 D36 0.45603 0.00006 0.00000 0.00047 0.00043 0.45646 D37 -0.00156 0.00000 0.00000 0.00125 0.00124 -0.00032 D38 2.25517 0.00011 0.00000 -0.00985 -0.00988 2.24529 D39 -1.33106 -0.00007 0.00000 0.00745 0.00744 -1.32362 D40 -1.80058 -0.00006 0.00000 0.01089 0.01088 -1.78970 D41 -2.25817 -0.00012 0.00000 0.01167 0.01169 -2.24648 D42 -0.00144 -0.00001 0.00000 0.00057 0.00057 -0.00087 D43 2.69552 -0.00018 0.00000 0.01787 0.01788 2.71340 D44 1.78674 0.00017 0.00000 -0.00815 -0.00816 1.77858 D45 1.32915 0.00012 0.00000 -0.00736 -0.00736 1.32180 D46 -2.69730 0.00023 0.00000 -0.01847 -0.01847 -2.71578 D47 -0.00034 0.00005 0.00000 -0.00116 -0.00116 -0.00151 Item Value Threshold Converged? Maximum Force 0.004101 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.019030 0.001800 NO RMS Displacement 0.004836 0.001200 NO Predicted change in Energy= 1.197657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386101 1.411189 -0.505663 2 1 0 -0.270290 2.481557 -0.398298 3 1 0 -0.079785 1.040475 -1.478911 4 6 0 -1.259093 0.707657 0.297824 5 1 0 -1.836612 1.225662 1.063118 6 6 0 -1.261758 -0.703448 0.298025 7 1 0 -1.842079 -1.219107 1.062777 8 6 0 -0.390622 -1.410456 -0.504419 9 1 0 -0.278912 -2.481225 -0.396498 10 1 0 -0.081621 -1.041464 -1.477434 11 6 0 1.455542 -0.692805 0.238577 12 1 0 1.301570 -1.245629 1.157479 13 1 0 1.973006 -1.249305 -0.532908 14 6 0 1.457656 0.688585 0.239328 15 1 0 1.304571 1.240855 1.158704 16 1 0 1.977918 1.244470 -0.530676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081955 0.000000 3 H 1.085574 1.811280 0.000000 4 C 1.379371 2.146867 2.158315 0.000000 5 H 2.144639 2.483218 3.095585 1.089739 0.000000 6 C 2.425773 3.407657 2.756053 1.411107 2.153437 7 H 3.390920 4.277871 3.830349 2.153473 2.444776 8 C 2.821649 3.895318 2.655808 2.425745 3.390749 9 H 3.895419 4.962790 3.689667 3.407610 4.277607 10 H 2.655664 3.689418 2.081940 2.756339 3.830699 11 C 2.893499 3.668881 2.882925 3.055168 3.898546 12 H 3.559910 4.333948 3.752995 3.333366 3.995544 13 H 3.555890 4.355437 3.217447 3.868628 4.815179 14 C 2.115800 2.570431 2.332359 2.717446 3.437919 15 H 2.378550 2.538461 2.985566 2.756408 3.142674 16 H 2.370022 2.569503 2.274842 3.384202 4.134147 6 7 8 9 10 6 C 0.000000 7 H 1.089736 0.000000 8 C 1.379367 2.144632 0.000000 9 H 2.146821 2.483126 1.081976 0.000000 10 H 2.158525 3.095713 1.085538 1.811148 0.000000 11 C 2.717971 3.439564 2.115511 2.571010 2.330048 12 H 2.757403 3.145187 2.377517 2.537610 2.982896 13 H 3.384096 4.135456 2.369286 2.570480 2.270863 14 C 3.055554 3.899437 2.894005 3.669828 2.882657 15 H 3.332735 3.995250 3.559369 4.333584 3.752297 16 H 3.869965 4.816709 3.557991 4.357992 3.219247 11 12 13 14 15 11 C 0.000000 12 H 1.083376 0.000000 13 H 1.082890 1.818860 0.000000 14 C 1.381392 2.146753 2.148803 0.000000 15 H 2.146734 2.486487 3.083708 1.083369 0.000000 16 H 2.148875 3.083490 2.493782 1.082860 1.818629 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377850 1.411228 0.509648 2 1 0 0.263170 2.481585 0.400969 3 1 0 0.061471 1.040626 1.479714 4 6 0 1.259105 0.707596 -0.284680 5 1 0 1.844521 1.225509 -1.044013 6 6 0 1.261754 -0.703508 -0.284695 7 1 0 1.849955 -1.219260 -1.043341 8 6 0 0.382349 -1.410417 0.508767 9 1 0 0.271750 -2.481197 0.399815 10 1 0 0.063297 -1.041313 1.478489 11 6 0 -1.456015 -0.692830 -0.253382 12 1 0 -1.292545 -1.245758 -1.170579 13 1 0 -1.981444 -1.249237 0.512768 14 6 0 -1.458105 0.688560 -0.254309 15 1 0 -1.295504 1.240726 -1.172113 16 1 0 -1.986303 1.244538 0.510205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987268 3.8648375 2.4542745 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0391609854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\TTS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000148 -0.000775 -0.005380 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860326110 A.U. after 14 cycles NFock= 13 Conv=0.15D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237724 0.000111036 -0.000184709 2 1 0.000041661 -0.000024389 0.000013965 3 1 0.000008885 0.000003403 0.000011156 4 6 -0.000031017 0.000338590 0.000056783 5 1 -0.000007023 0.000011090 -0.000000710 6 6 -0.000010055 -0.000332396 0.000059401 7 1 0.000012434 -0.000009251 0.000014673 8 6 -0.000278487 -0.000114378 -0.000226767 9 1 0.000051733 0.000031993 0.000026120 10 1 -0.000068354 0.000003988 -0.000041564 11 6 0.000405473 0.000077480 0.000187269 12 1 -0.000064411 0.000005143 -0.000042008 13 1 -0.000027228 0.000003541 0.000029827 14 6 0.000362269 -0.000097046 0.000151430 15 1 -0.000070318 -0.000006137 -0.000037617 16 1 -0.000087838 -0.000002667 -0.000017247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405473 RMS 0.000135647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340422 RMS 0.000052198 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08251 0.00173 0.00813 0.00930 0.01035 Eigenvalues --- 0.01303 0.01444 0.01535 0.01701 0.01879 Eigenvalues --- 0.02112 0.02424 0.02646 0.02896 0.03339 Eigenvalues --- 0.03450 0.04107 0.04281 0.04731 0.05452 Eigenvalues --- 0.05850 0.06230 0.06635 0.08058 0.09200 Eigenvalues --- 0.10752 0.10968 0.12151 0.21760 0.22630 Eigenvalues --- 0.25002 0.26078 0.26438 0.27070 0.27227 Eigenvalues --- 0.27310 0.27687 0.27907 0.39565 0.60209 Eigenvalues --- 0.61629 0.67763 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 0.54339 0.50309 -0.22437 -0.20952 0.19503 A17 D21 D46 D43 R7 1 0.18306 0.18154 -0.15552 0.14649 0.14265 RFO step: Lambda0=1.510181067D-06 Lambda=-1.80971073D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107594 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04460 -0.00002 0.00000 -0.00008 -0.00008 2.04452 R2 2.05144 -0.00002 0.00000 -0.00001 -0.00001 2.05143 R3 2.60663 0.00005 0.00000 0.00074 0.00074 2.60737 R4 3.99828 0.00021 0.00000 -0.00202 -0.00202 3.99626 R5 4.40752 0.00004 0.00000 0.00038 0.00038 4.40790 R6 2.05931 0.00001 0.00000 -0.00015 -0.00015 2.05916 R7 2.66661 0.00034 0.00000 0.00012 0.00012 2.66672 R8 2.05930 0.00001 0.00000 -0.00014 -0.00014 2.05916 R9 2.60663 0.00005 0.00000 0.00075 0.00075 2.60737 R10 2.04464 -0.00002 0.00000 -0.00012 -0.00012 2.04452 R11 2.05137 -0.00001 0.00000 0.00004 0.00004 2.05141 R12 3.99774 0.00021 0.00000 -0.00162 -0.00162 3.99612 R13 4.40315 0.00010 0.00000 0.00430 0.00430 4.40745 R14 4.29131 0.00005 0.00000 0.00627 0.00627 4.29758 R15 2.04728 -0.00003 0.00000 -0.00009 -0.00009 2.04719 R16 2.04637 -0.00005 0.00000 -0.00017 -0.00017 2.04620 R17 2.61045 -0.00001 0.00000 0.00072 0.00072 2.61117 R18 2.04727 -0.00003 0.00000 -0.00007 -0.00007 2.04720 R19 2.04631 -0.00003 0.00000 -0.00012 -0.00012 2.04619 A1 1.97860 0.00001 0.00000 0.00002 0.00002 1.97862 A2 2.11124 0.00000 0.00000 -0.00001 -0.00001 2.11123 A3 1.78202 -0.00002 0.00000 -0.00072 -0.00072 1.78130 A4 2.12544 0.00002 0.00000 -0.00026 -0.00026 2.12518 A5 1.74388 0.00003 0.00000 0.00021 0.00021 1.74409 A6 2.09675 0.00001 0.00000 0.00018 0.00018 2.09693 A7 2.10751 -0.00005 0.00000 -0.00074 -0.00074 2.10677 A8 2.06490 0.00003 0.00000 0.00053 0.00053 2.06543 A9 2.06497 0.00002 0.00000 0.00046 0.00046 2.06543 A10 2.10747 -0.00003 0.00000 -0.00067 -0.00067 2.10681 A11 2.09675 0.00001 0.00000 0.00016 0.00016 2.09691 A12 2.11114 -0.00001 0.00000 0.00009 0.00009 2.11123 A13 2.12585 0.00002 0.00000 -0.00060 -0.00060 2.12525 A14 1.74461 0.00002 0.00000 -0.00047 -0.00047 1.74414 A15 1.97840 0.00001 0.00000 0.00026 0.00026 1.97866 A16 1.78297 -0.00003 0.00000 -0.00184 -0.00184 1.78113 A17 1.42389 0.00004 0.00000 -0.00347 -0.00347 1.42041 A18 1.57156 -0.00002 0.00000 0.00053 0.00053 1.57209 A19 1.56326 -0.00003 0.00000 0.00019 0.00019 1.56346 A20 1.91852 0.00000 0.00000 -0.00060 -0.00060 1.91792 A21 2.04266 -0.00003 0.00000 0.00038 0.00038 2.04304 A22 1.72242 0.00000 0.00000 -0.00123 -0.00123 1.72119 A23 1.99320 0.00000 0.00000 0.00020 0.00020 1.99340 A24 2.10602 0.00002 0.00000 -0.00023 -0.00023 2.10579 A25 2.11012 0.00000 0.00000 0.00002 0.00002 2.11014 A26 1.91772 0.00002 0.00000 0.00013 0.00013 1.91785 A27 1.57237 -0.00003 0.00000 -0.00035 -0.00035 1.57202 A28 1.56377 -0.00004 0.00000 -0.00003 -0.00003 1.56374 A29 1.72082 0.00002 0.00000 0.00010 0.00010 1.72092 A30 2.04331 -0.00004 0.00000 -0.00031 -0.00031 2.04299 A31 1.28221 -0.00003 0.00000 -0.00004 -0.00004 1.28217 A32 2.10600 0.00001 0.00000 -0.00024 -0.00024 2.10576 A33 2.11029 0.00000 0.00000 -0.00011 -0.00011 2.11018 A34 1.99286 0.00000 0.00000 0.00048 0.00048 1.99334 D1 -0.01301 0.00003 0.00000 0.00075 0.00075 -0.01226 D2 -2.97245 0.00004 0.00000 0.00089 0.00089 -2.97155 D3 -2.74131 -0.00005 0.00000 0.00148 0.00148 -2.73983 D4 0.58244 -0.00004 0.00000 0.00163 0.00163 0.58406 D5 1.91868 0.00002 0.00000 0.00001 0.00001 1.91869 D6 -1.04076 0.00002 0.00000 0.00015 0.00015 -1.04060 D7 3.08841 0.00002 0.00000 -0.00018 -0.00018 3.08823 D8 0.94373 0.00001 0.00000 0.00019 0.00019 0.94393 D9 -1.04913 0.00001 0.00000 -0.00028 -0.00028 -1.04941 D10 0.90906 0.00002 0.00000 0.00001 0.00001 0.90907 D11 -1.23561 0.00002 0.00000 0.00039 0.00039 -1.23523 D12 3.05471 0.00001 0.00000 -0.00009 -0.00009 3.05462 D13 2.96383 -0.00001 0.00000 -0.00141 -0.00141 2.96241 D14 0.00098 -0.00001 0.00000 -0.00112 -0.00112 -0.00014 D15 0.00114 -0.00001 0.00000 -0.00124 -0.00124 -0.00010 D16 -2.96170 0.00000 0.00000 -0.00095 -0.00095 -2.96265 D17 2.97231 -0.00003 0.00000 -0.00083 -0.00083 2.97148 D18 -0.58230 0.00003 0.00000 -0.00151 -0.00151 -0.58381 D19 1.03896 0.00000 0.00000 0.00174 0.00174 1.04070 D20 0.01272 -0.00003 0.00000 -0.00057 -0.00057 0.01215 D21 2.74128 0.00004 0.00000 -0.00124 -0.00124 2.74004 D22 -1.92064 0.00000 0.00000 0.00201 0.00201 -1.91863 D23 2.14054 -0.00002 0.00000 0.00155 0.00155 2.14209 D24 -1.38535 0.00004 0.00000 0.00090 0.00090 -1.38445 D25 1.23799 -0.00001 0.00000 -0.00220 -0.00220 1.23579 D26 -3.05198 -0.00002 0.00000 -0.00201 -0.00201 -3.05399 D27 -0.90655 -0.00003 0.00000 -0.00204 -0.00204 -0.90858 D28 -0.94187 0.00000 0.00000 -0.00145 -0.00145 -0.94333 D29 1.05133 -0.00001 0.00000 -0.00125 -0.00125 1.05008 D30 -3.08641 -0.00002 0.00000 -0.00129 -0.00129 -3.08770 D31 2.15504 -0.00001 0.00000 -0.00184 -0.00183 2.15320 D32 -0.00133 0.00000 0.00000 0.00104 0.00104 -0.00029 D33 -0.45811 0.00002 0.00000 0.00106 0.00106 -0.45705 D34 1.78750 -0.00001 0.00000 0.00057 0.00057 1.78807 D35 -1.78141 0.00004 0.00000 0.00105 0.00105 -1.78037 D36 0.45646 -0.00001 0.00000 0.00016 0.00016 0.45662 D37 -0.00032 0.00000 0.00000 0.00018 0.00018 -0.00013 D38 2.24529 -0.00003 0.00000 -0.00030 -0.00030 2.24499 D39 -1.32362 0.00002 0.00000 0.00017 0.00017 -1.32345 D40 -1.78970 0.00001 0.00000 0.00090 0.00089 -1.78881 D41 -2.24648 0.00003 0.00000 0.00092 0.00092 -2.24557 D42 -0.00087 0.00000 0.00000 0.00043 0.00043 -0.00045 D43 2.71340 0.00005 0.00000 0.00090 0.00090 2.71430 D44 1.77858 -0.00003 0.00000 0.00088 0.00088 1.77946 D45 1.32180 -0.00002 0.00000 0.00090 0.00090 1.32270 D46 -2.71578 -0.00004 0.00000 0.00042 0.00042 -2.71536 D47 -0.00151 0.00000 0.00000 0.00089 0.00089 -0.00061 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.003984 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-1.497630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385545 1.410772 -0.505700 2 1 0 -0.268925 2.481009 -0.398339 3 1 0 -0.080412 1.039935 -1.479268 4 6 0 -1.259129 0.707681 0.298203 5 1 0 -1.836649 1.226010 1.063166 6 6 0 -1.261342 -0.703486 0.298472 7 1 0 -1.840412 -1.219701 1.063694 8 6 0 -0.390101 -1.409667 -0.505266 9 1 0 -0.276804 -2.480216 -0.397441 10 1 0 -0.083711 -1.040150 -1.478931 11 6 0 1.454976 -0.693221 0.239154 12 1 0 1.300143 -1.245344 1.158276 13 1 0 1.973045 -1.250095 -0.531530 14 6 0 1.457158 0.688548 0.239229 15 1 0 1.303655 1.241037 1.158360 16 1 0 1.977443 1.243898 -0.531056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081913 0.000000 3 H 1.085569 1.811253 0.000000 4 C 1.379763 2.147177 2.158511 0.000000 5 H 2.145037 2.483703 3.095636 1.089661 0.000000 6 C 2.425654 3.407557 2.755807 1.411169 2.153761 7 H 3.391021 4.278127 3.830171 2.153757 2.445713 8 C 2.820442 3.894031 2.654268 2.425682 3.391057 9 H 3.894012 4.961232 3.687870 3.407576 4.278154 10 H 2.654298 3.687892 2.080088 2.755853 3.830212 11 C 2.892942 3.667966 2.883439 3.054894 3.898364 12 H 3.558836 4.332520 3.753008 3.332252 3.994509 13 H 3.555816 4.354918 3.218560 3.868888 4.815384 14 C 2.114730 2.568808 2.332558 2.716994 3.437572 15 H 2.377247 2.536504 2.985492 2.755394 3.141783 16 H 2.369008 2.567922 2.274967 3.383873 4.133904 6 7 8 9 10 6 C 0.000000 7 H 1.089663 0.000000 8 C 1.379763 2.145023 0.000000 9 H 2.147180 2.483684 1.081914 0.000000 10 H 2.158546 3.095671 1.085561 1.811269 0.000000 11 C 2.716985 3.437532 2.114655 2.568592 2.332324 12 H 2.755735 3.142083 2.377245 2.536123 2.985300 13 H 3.383629 4.133778 2.368673 2.567683 2.274179 14 C 3.054752 3.898092 2.892947 3.667838 2.883530 15 H 3.331634 3.993664 3.558467 4.331984 3.752852 16 H 3.869128 4.815451 3.556310 4.355285 3.219270 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082801 1.818863 0.000000 14 C 1.381771 2.146914 2.149080 0.000000 15 H 2.146903 2.486384 3.083756 1.083332 0.000000 16 H 2.149099 3.083651 2.493998 1.082797 1.818825 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380104 1.410070 0.509747 2 1 0 0.266732 2.480524 0.401067 3 1 0 0.064140 1.039963 1.480132 4 6 0 1.260591 0.705145 -0.284966 5 1 0 1.847054 1.222228 -1.043944 6 6 0 1.260003 -0.706024 -0.285063 7 1 0 1.845963 -1.223485 -1.044174 8 6 0 0.379061 -1.410372 0.509658 9 1 0 0.264762 -2.480708 0.400776 10 1 0 0.063310 -1.040124 1.480050 11 6 0 -1.456759 -0.690358 -0.253960 12 1 0 -1.293485 -1.242904 -1.171366 13 1 0 -1.983909 -1.246105 0.511361 14 6 0 -1.456194 0.691412 -0.254204 15 1 0 -1.292056 1.243479 -1.171749 16 1 0 -1.983347 1.247892 0.510577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992914 3.8662020 2.4556644 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0480603794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\TTS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000038 0.000976 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860242639 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038079 -0.000005875 -0.000001970 2 1 -0.000007195 0.000001742 0.000002452 3 1 -0.000010779 0.000006585 -0.000004726 4 6 0.000026370 -0.000020998 -0.000009657 5 1 -0.000000820 0.000002193 -0.000003273 6 6 0.000017734 0.000015220 -0.000016419 7 1 -0.000003700 -0.000002040 -0.000004969 8 6 -0.000028925 0.000008605 0.000017500 9 1 -0.000016403 -0.000003739 -0.000003319 10 1 -0.000025878 -0.000007051 -0.000013786 11 6 0.000011564 0.000056489 -0.000000900 12 1 0.000005534 0.000002430 -0.000001858 13 1 0.000035555 0.000003974 0.000021120 14 6 0.000008579 -0.000050663 0.000010724 15 1 0.000017758 -0.000003563 0.000001736 16 1 0.000008685 -0.000003310 0.000007345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056489 RMS 0.000017425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046589 RMS 0.000009124 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08106 0.00135 0.00817 0.00889 0.01040 Eigenvalues --- 0.01317 0.01410 0.01562 0.01678 0.01883 Eigenvalues --- 0.02113 0.02434 0.02645 0.02891 0.03346 Eigenvalues --- 0.03464 0.04133 0.04286 0.04702 0.05450 Eigenvalues --- 0.05851 0.06225 0.06604 0.08049 0.09142 Eigenvalues --- 0.10747 0.10967 0.12150 0.21757 0.22628 Eigenvalues --- 0.25002 0.26078 0.26440 0.27070 0.27227 Eigenvalues --- 0.27311 0.27687 0.27907 0.39690 0.60209 Eigenvalues --- 0.61630 0.67970 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 0.54252 0.50397 -0.22122 -0.20598 0.19417 D21 A17 D46 D43 R7 1 0.18002 0.17798 -0.15861 0.15168 0.14345 RFO step: Lambda0=1.180215226D-08 Lambda=-1.06150314D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033940 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04452 0.00000 0.00000 0.00002 0.00002 2.04453 R2 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R3 2.60737 -0.00003 0.00000 0.00004 0.00004 2.60741 R4 3.99626 0.00003 0.00000 -0.00005 -0.00005 3.99621 R5 4.40790 0.00001 0.00000 0.00032 0.00032 4.40821 R6 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R7 2.66672 -0.00003 0.00000 -0.00013 -0.00013 2.66659 R8 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.60737 -0.00003 0.00000 0.00002 0.00002 2.60739 R10 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R11 2.05141 0.00000 0.00000 -0.00002 -0.00002 2.05140 R12 3.99612 0.00003 0.00000 0.00022 0.00022 3.99634 R13 4.40745 0.00001 0.00000 0.00037 0.00037 4.40782 R14 4.29758 0.00002 0.00000 0.00147 0.00147 4.29904 R15 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R16 2.04620 0.00000 0.00000 -0.00002 -0.00002 2.04618 R17 2.61117 -0.00005 0.00000 0.00000 0.00000 2.61117 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04618 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97863 A2 2.11123 0.00000 0.00000 -0.00009 -0.00009 2.11113 A3 1.78130 0.00000 0.00000 0.00000 0.00000 1.78130 A4 2.12518 0.00000 0.00000 0.00002 0.00002 2.12520 A5 1.74409 0.00000 0.00000 -0.00001 -0.00001 1.74408 A6 2.09693 -0.00001 0.00000 -0.00008 -0.00008 2.09685 A7 2.10677 0.00001 0.00000 0.00009 0.00009 2.10686 A8 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 A9 2.06543 0.00000 0.00000 0.00003 0.00003 2.06546 A10 2.10681 0.00000 0.00000 0.00002 0.00002 2.10683 A11 2.09691 0.00000 0.00000 -0.00005 -0.00005 2.09686 A12 2.11123 0.00000 0.00000 -0.00006 -0.00006 2.11117 A13 2.12525 0.00000 0.00000 0.00000 0.00000 2.12525 A14 1.74414 0.00000 0.00000 -0.00013 -0.00013 1.74401 A15 1.97866 0.00000 0.00000 -0.00006 -0.00006 1.97860 A16 1.78113 0.00001 0.00000 0.00036 0.00036 1.78149 A17 1.42041 0.00001 0.00000 -0.00026 -0.00026 1.42015 A18 1.57209 0.00000 0.00000 -0.00002 -0.00002 1.57207 A19 1.56346 0.00001 0.00000 0.00033 0.00033 1.56378 A20 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91791 A21 2.04304 0.00000 0.00000 -0.00001 -0.00001 2.04303 A22 1.72119 0.00000 0.00000 -0.00018 -0.00018 1.72101 A23 1.99340 0.00000 0.00000 -0.00008 -0.00008 1.99332 A24 2.10579 0.00000 0.00000 -0.00006 -0.00006 2.10572 A25 2.11014 0.00000 0.00000 0.00003 0.00003 2.11017 A26 1.91785 0.00000 0.00000 0.00004 0.00004 1.91788 A27 1.57202 0.00001 0.00000 -0.00007 -0.00007 1.57195 A28 1.56374 0.00000 0.00000 0.00033 0.00033 1.56407 A29 1.72092 0.00000 0.00000 0.00029 0.00029 1.72121 A30 2.04299 0.00000 0.00000 -0.00017 -0.00017 2.04283 A31 1.28217 0.00000 0.00000 0.00013 0.00013 1.28230 A32 2.10576 -0.00001 0.00000 -0.00003 -0.00003 2.10573 A33 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11012 A34 1.99334 0.00000 0.00000 -0.00003 -0.00003 1.99330 D1 -0.01226 0.00000 0.00000 -0.00003 -0.00003 -0.01229 D2 -2.97155 -0.00001 0.00000 -0.00011 -0.00011 -2.97166 D3 -2.73983 0.00000 0.00000 0.00016 0.00016 -2.73967 D4 0.58406 0.00000 0.00000 0.00008 0.00008 0.58415 D5 1.91869 0.00000 0.00000 -0.00007 -0.00007 1.91861 D6 -1.04060 0.00000 0.00000 -0.00015 -0.00015 -1.04076 D7 3.08823 -0.00001 0.00000 -0.00062 -0.00062 3.08760 D8 0.94393 0.00000 0.00000 -0.00057 -0.00057 0.94336 D9 -1.04941 0.00000 0.00000 -0.00053 -0.00053 -1.04994 D10 0.90907 -0.00001 0.00000 -0.00052 -0.00052 0.90855 D11 -1.23523 0.00000 0.00000 -0.00046 -0.00046 -1.23569 D12 3.05462 0.00000 0.00000 -0.00043 -0.00043 3.05419 D13 2.96241 0.00001 0.00000 0.00037 0.00037 2.96278 D14 -0.00014 0.00000 0.00000 0.00032 0.00032 0.00018 D15 -0.00010 0.00000 0.00000 0.00030 0.00030 0.00020 D16 -2.96265 0.00000 0.00000 0.00025 0.00025 -2.96240 D17 2.97148 0.00001 0.00000 0.00020 0.00020 2.97168 D18 -0.58381 0.00000 0.00000 -0.00016 -0.00016 -0.58397 D19 1.04070 0.00000 0.00000 -0.00013 -0.00013 1.04057 D20 0.01215 0.00000 0.00000 0.00014 0.00014 0.01229 D21 2.74004 0.00000 0.00000 -0.00022 -0.00022 2.73982 D22 -1.91863 -0.00001 0.00000 -0.00019 -0.00019 -1.91882 D23 2.14209 0.00000 0.00000 -0.00003 -0.00003 2.14206 D24 -1.38445 -0.00001 0.00000 -0.00036 -0.00036 -1.38482 D25 1.23579 0.00000 0.00000 -0.00055 -0.00055 1.23524 D26 -3.05399 0.00000 0.00000 -0.00064 -0.00064 -3.05463 D27 -0.90858 0.00001 0.00000 -0.00047 -0.00047 -0.90905 D28 -0.94333 0.00000 0.00000 -0.00056 -0.00056 -0.94389 D29 1.05008 0.00000 0.00000 -0.00065 -0.00065 1.04943 D30 -3.08770 0.00001 0.00000 -0.00048 -0.00048 -3.08818 D31 2.15320 0.00000 0.00000 -0.00046 -0.00046 2.15274 D32 -0.00029 0.00000 0.00000 0.00060 0.00060 0.00031 D33 -0.45705 0.00000 0.00000 0.00051 0.00051 -0.45654 D34 1.78807 0.00000 0.00000 0.00052 0.00052 1.78859 D35 -1.78037 -0.00001 0.00000 0.00019 0.00019 -1.78018 D36 0.45662 0.00000 0.00000 0.00046 0.00046 0.45708 D37 -0.00013 0.00000 0.00000 0.00037 0.00037 0.00024 D38 2.24499 0.00000 0.00000 0.00038 0.00038 2.24537 D39 -1.32345 -0.00001 0.00000 0.00005 0.00005 -1.32340 D40 -1.78881 0.00000 0.00000 0.00067 0.00067 -1.78814 D41 -2.24557 0.00000 0.00000 0.00058 0.00058 -2.24498 D42 -0.00045 0.00000 0.00000 0.00059 0.00059 0.00015 D43 2.71430 -0.00001 0.00000 0.00026 0.00026 2.71456 D44 1.77946 0.00001 0.00000 0.00102 0.00102 1.78048 D45 1.32270 0.00001 0.00000 0.00093 0.00093 1.32363 D46 -2.71536 0.00001 0.00000 0.00094 0.00094 -2.71442 D47 -0.00061 0.00000 0.00000 0.00061 0.00061 -0.00001 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001431 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-4.717416D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(3,14) 2.3326 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4112 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1147 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3323 -DE/DX = 0.0 ! ! R14 R(10,13) 2.2742 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3668 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9643 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.0611 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7637 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.929 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1453 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7089 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3406 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3402 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7112 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1439 -DE/DX = 0.0 ! ! A12 A(6,8,9) 120.9645 -DE/DX = 0.0 ! ! A13 A(6,8,10) 121.7677 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.932 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3689 -DE/DX = 0.0 ! ! A16 A(9,8,11) 102.0513 -DE/DX = 0.0 ! ! A17 A(8,10,13) 81.3837 -DE/DX = 0.0 ! ! A18 A(8,11,12) 90.0742 -DE/DX = 0.0 ! ! A19 A(8,11,13) 89.5795 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8888 -DE/DX = 0.0 ! ! A21 A(10,11,12) 117.0575 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.617 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2135 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6528 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9021 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8845 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0702 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.5955 -DE/DX = 0.0 ! ! A29 A(3,14,11) 98.6016 -DE/DX = 0.0 ! ! A30 A(3,14,15) 117.055 -DE/DX = 0.0 ! ! A31 A(3,14,16) 73.4629 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6513 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9042 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2097 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.7026 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -170.2575 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -156.9807 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 33.4644 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9328 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6221 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 176.9424 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 54.0831 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -60.1267 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) 52.086 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -70.7733 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 175.0169 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 169.7337 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.008 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0057 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.7475 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) 170.2533 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) -33.4499 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) 59.6279 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) 0.696 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) 156.9928 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) -109.9294 -DE/DX = 0.0 ! ! D23 D(6,8,10,13) 122.7326 -DE/DX = 0.0 ! ! D24 D(9,8,10,13) -79.3234 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) 70.8056 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) -174.9807 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) -52.058 -DE/DX = 0.0 ! ! D28 D(9,8,11,12) -54.0486 -DE/DX = 0.0 ! ! D29 D(9,8,11,13) 60.1651 -DE/DX = 0.0 ! ! D30 D(9,8,11,14) -176.9122 -DE/DX = 0.0 ! ! D31 D(8,10,11,13) 123.3693 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) -0.0168 -DE/DX = 0.0 ! ! D33 D(8,11,14,3) -26.1871 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 102.4488 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -102.0075 -DE/DX = 0.0 ! ! D36 D(10,11,14,1) 26.1626 -DE/DX = 0.0 ! ! D37 D(10,11,14,3) -0.0077 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) 128.6282 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) -75.8282 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) -102.4912 -DE/DX = 0.0 ! ! D41 D(12,11,14,3) -128.6615 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -0.0256 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 155.518 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) 101.9555 -DE/DX = 0.0 ! ! D45 D(13,11,14,3) 75.7852 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -155.5788 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -0.0352 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385545 1.410772 -0.505700 2 1 0 -0.268925 2.481009 -0.398339 3 1 0 -0.080412 1.039935 -1.479268 4 6 0 -1.259129 0.707681 0.298203 5 1 0 -1.836649 1.226010 1.063166 6 6 0 -1.261342 -0.703486 0.298472 7 1 0 -1.840412 -1.219701 1.063694 8 6 0 -0.390101 -1.409667 -0.505266 9 1 0 -0.276804 -2.480216 -0.397441 10 1 0 -0.083711 -1.040150 -1.478931 11 6 0 1.454976 -0.693221 0.239154 12 1 0 1.300143 -1.245344 1.158276 13 1 0 1.973045 -1.250095 -0.531530 14 6 0 1.457158 0.688548 0.239229 15 1 0 1.303655 1.241037 1.158360 16 1 0 1.977443 1.243898 -0.531056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081913 0.000000 3 H 1.085569 1.811253 0.000000 4 C 1.379763 2.147177 2.158511 0.000000 5 H 2.145037 2.483703 3.095636 1.089661 0.000000 6 C 2.425654 3.407557 2.755807 1.411169 2.153761 7 H 3.391021 4.278127 3.830171 2.153757 2.445713 8 C 2.820442 3.894031 2.654268 2.425682 3.391057 9 H 3.894012 4.961232 3.687870 3.407576 4.278154 10 H 2.654298 3.687892 2.080088 2.755853 3.830212 11 C 2.892942 3.667966 2.883439 3.054894 3.898364 12 H 3.558836 4.332520 3.753008 3.332252 3.994509 13 H 3.555816 4.354918 3.218560 3.868888 4.815384 14 C 2.114730 2.568808 2.332558 2.716994 3.437572 15 H 2.377247 2.536504 2.985492 2.755394 3.141783 16 H 2.369008 2.567922 2.274967 3.383873 4.133904 6 7 8 9 10 6 C 0.000000 7 H 1.089663 0.000000 8 C 1.379763 2.145023 0.000000 9 H 2.147180 2.483684 1.081914 0.000000 10 H 2.158546 3.095671 1.085561 1.811269 0.000000 11 C 2.716985 3.437532 2.114655 2.568592 2.332324 12 H 2.755735 3.142083 2.377245 2.536123 2.985300 13 H 3.383629 4.133778 2.368673 2.567683 2.274179 14 C 3.054752 3.898092 2.892947 3.667838 2.883530 15 H 3.331634 3.993664 3.558467 4.331984 3.752852 16 H 3.869128 4.815451 3.556310 4.355285 3.219270 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082801 1.818863 0.000000 14 C 1.381771 2.146914 2.149080 0.000000 15 H 2.146903 2.486384 3.083756 1.083332 0.000000 16 H 2.149099 3.083651 2.493998 1.082797 1.818825 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380104 1.410070 0.509747 2 1 0 0.266732 2.480524 0.401067 3 1 0 0.064140 1.039963 1.480132 4 6 0 1.260591 0.705145 -0.284966 5 1 0 1.847054 1.222228 -1.043944 6 6 0 1.260003 -0.706024 -0.285063 7 1 0 1.845963 -1.223485 -1.044174 8 6 0 0.379061 -1.410372 0.509658 9 1 0 0.264762 -2.480708 0.400776 10 1 0 0.063310 -1.040124 1.480050 11 6 0 -1.456759 -0.690358 -0.253960 12 1 0 -1.293485 -1.242904 -1.171366 13 1 0 -1.983909 -1.246105 0.511361 14 6 0 -1.456194 0.691412 -0.254204 15 1 0 -1.292056 1.243479 -1.171749 16 1 0 -1.983347 1.247892 0.510577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992914 3.8662020 2.4556644 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46106 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268473 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865333 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850789 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153895 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153888 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268475 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865329 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850785 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280348 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856130 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862546 0.000000 0.000000 0.000000 14 C 0.000000 4.280344 0.000000 0.000000 15 H 0.000000 0.000000 0.856134 0.000000 16 H 0.000000 0.000000 0.000000 0.862540 Mulliken charges: 1 1 C -0.268473 2 H 0.134667 3 H 0.149211 4 C -0.153895 5 H 0.137505 6 C -0.153888 7 H 0.137505 8 C -0.268475 9 H 0.134671 10 H 0.149215 11 C -0.280348 12 H 0.143870 13 H 0.137454 14 C -0.280344 15 H 0.143866 16 H 0.137460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015405 4 C -0.016390 6 C -0.016383 8 C 0.015410 11 C 0.000976 14 C 0.000981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0001 Z= 0.1479 Tot= 0.5518 N-N= 1.440480603794D+02 E-N=-2.461459720827D+02 KE=-2.102705747505D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FTS|RPM6|ZDO|C6H10|YF2715|15-Dec-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-0.3855447823,1.4107718759,-0.505700466|H ,-0.2689245016,2.4810093857,-0.3983392462|H,-0.0804117275,1.0399352294 ,-1.4792680445|C,-1.2591285458,0.7076814179,0.2982033819|H,-1.83664931 29,1.2260096276,1.0631656329|C,-1.2613417818,-0.7034856924,0.298472346 8|H,-1.8404118587,-1.219700818,1.0636940801|C,-0.3901012952,-1.4096666 555,-0.5052655096|H,-0.2768035536,-2.4802161005,-0.397440695|H,-0.0837 107595,-1.0401498515,-1.4789308511|C,1.4549762529,-0.6932210589,0.2391 544794|H,1.3001426275,-1.2453442865,1.1582757753|H,1.9730449746,-1.250 0952951,-0.5315300684|C,1.4571579861,0.6885479269,0.2392292571|H,1.303 6552491,1.2410369598,1.1583598493|H,1.9774430286,1.2438983352,-0.53105 59219||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.248e-009 |RMSF=1.742e-005|Dipole=0.2085507,-0.0003725,-0.0603599|PG=C01 [X(C6H1 0)]||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 13:59:41 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\TTS4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3855447823,1.4107718759,-0.505700466 H,0,-0.2689245016,2.4810093857,-0.3983392462 H,0,-0.0804117275,1.0399352294,-1.4792680445 C,0,-1.2591285458,0.7076814179,0.2982033819 H,0,-1.8366493129,1.2260096276,1.0631656329 C,0,-1.2613417818,-0.7034856924,0.2984723468 H,0,-1.8404118587,-1.219700818,1.0636940801 C,0,-0.3901012952,-1.4096666555,-0.5052655096 H,0,-0.2768035536,-2.4802161005,-0.397440695 H,0,-0.0837107595,-1.0401498515,-1.4789308511 C,0,1.4549762529,-0.6932210589,0.2391544794 H,0,1.3001426275,-1.2453442865,1.1582757753 H,0,1.9730449746,-1.2500952951,-0.5315300684 C,0,1.4571579861,0.6885479269,0.2392292571 H,0,1.3036552491,1.2410369598,1.1583598493 H,0,1.9774430286,1.2438983352,-0.5310559219 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.3326 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4112 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1147 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3323 calculate D2E/DX2 analytically ! ! R14 R(10,13) 2.2742 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3668 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9643 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.0611 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.7637 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.929 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.1453 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.7089 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3406 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 118.3402 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 120.7112 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.1439 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 120.9645 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 121.7677 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.932 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.3689 calculate D2E/DX2 analytically ! ! A16 A(9,8,11) 102.0513 calculate D2E/DX2 analytically ! ! A17 A(8,10,13) 81.3837 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 90.0742 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 89.5795 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8888 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 117.0575 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.617 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2135 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6528 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.9021 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8845 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 90.0702 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 89.5955 calculate D2E/DX2 analytically ! ! A29 A(3,14,11) 98.6016 calculate D2E/DX2 analytically ! ! A30 A(3,14,15) 117.055 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 73.4629 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6513 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9042 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2097 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.7026 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -170.2575 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -156.9807 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 33.4644 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.9328 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.6221 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 176.9424 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 54.0831 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -60.1267 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 52.086 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -70.7733 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 175.0169 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 169.7337 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.008 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0057 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -169.7475 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) 170.2533 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) -33.4499 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) 59.6279 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 0.696 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) 156.9928 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) -109.9294 calculate D2E/DX2 analytically ! ! D23 D(6,8,10,13) 122.7326 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,13) -79.3234 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 70.8056 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -174.9807 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) -52.058 calculate D2E/DX2 analytically ! ! D28 D(9,8,11,12) -54.0486 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,13) 60.1651 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,14) -176.9122 calculate D2E/DX2 analytically ! ! D31 D(8,10,11,13) 123.3693 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.0168 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,3) -26.1871 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 102.4488 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -102.0075 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,1) 26.1626 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,3) -0.0077 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) 128.6282 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) -75.8282 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) -102.4912 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,3) -128.6615 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -0.0256 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 155.518 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) 101.9555 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,3) 75.7852 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -155.5788 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -0.0352 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 -0.385545 1.410772 -0.505700 2 1 0 -0.268925 2.481009 -0.398339 3 1 0 -0.080412 1.039935 -1.479268 4 6 0 -1.259129 0.707681 0.298203 5 1 0 -1.836649 1.226010 1.063166 6 6 0 -1.261342 -0.703486 0.298472 7 1 0 -1.840412 -1.219701 1.063694 8 6 0 -0.390101 -1.409667 -0.505266 9 1 0 -0.276804 -2.480216 -0.397441 10 1 0 -0.083711 -1.040150 -1.478931 11 6 0 1.454976 -0.693221 0.239154 12 1 0 1.300143 -1.245344 1.158276 13 1 0 1.973045 -1.250095 -0.531530 14 6 0 1.457158 0.688548 0.239229 15 1 0 1.303655 1.241037 1.158360 16 1 0 1.977443 1.243898 -0.531056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081913 0.000000 3 H 1.085569 1.811253 0.000000 4 C 1.379763 2.147177 2.158511 0.000000 5 H 2.145037 2.483703 3.095636 1.089661 0.000000 6 C 2.425654 3.407557 2.755807 1.411169 2.153761 7 H 3.391021 4.278127 3.830171 2.153757 2.445713 8 C 2.820442 3.894031 2.654268 2.425682 3.391057 9 H 3.894012 4.961232 3.687870 3.407576 4.278154 10 H 2.654298 3.687892 2.080088 2.755853 3.830212 11 C 2.892942 3.667966 2.883439 3.054894 3.898364 12 H 3.558836 4.332520 3.753008 3.332252 3.994509 13 H 3.555816 4.354918 3.218560 3.868888 4.815384 14 C 2.114730 2.568808 2.332558 2.716994 3.437572 15 H 2.377247 2.536504 2.985492 2.755394 3.141783 16 H 2.369008 2.567922 2.274967 3.383873 4.133904 6 7 8 9 10 6 C 0.000000 7 H 1.089663 0.000000 8 C 1.379763 2.145023 0.000000 9 H 2.147180 2.483684 1.081914 0.000000 10 H 2.158546 3.095671 1.085561 1.811269 0.000000 11 C 2.716985 3.437532 2.114655 2.568592 2.332324 12 H 2.755735 3.142083 2.377245 2.536123 2.985300 13 H 3.383629 4.133778 2.368673 2.567683 2.274179 14 C 3.054752 3.898092 2.892947 3.667838 2.883530 15 H 3.331634 3.993664 3.558467 4.331984 3.752852 16 H 3.869128 4.815451 3.556310 4.355285 3.219270 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082801 1.818863 0.000000 14 C 1.381771 2.146914 2.149080 0.000000 15 H 2.146903 2.486384 3.083756 1.083332 0.000000 16 H 2.149099 3.083651 2.493998 1.082797 1.818825 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380104 1.410070 0.509747 2 1 0 0.266732 2.480524 0.401067 3 1 0 0.064140 1.039963 1.480132 4 6 0 1.260591 0.705145 -0.284966 5 1 0 1.847054 1.222228 -1.043944 6 6 0 1.260003 -0.706024 -0.285063 7 1 0 1.845963 -1.223485 -1.044174 8 6 0 0.379061 -1.410372 0.509658 9 1 0 0.264762 -2.480708 0.400776 10 1 0 0.063310 -1.040124 1.480050 11 6 0 -1.456759 -0.690358 -0.253960 12 1 0 -1.293485 -1.242904 -1.171366 13 1 0 -1.983909 -1.246105 0.511361 14 6 0 -1.456194 0.691412 -0.254204 15 1 0 -1.292056 1.243479 -1.171749 16 1 0 -1.983347 1.247892 0.510577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992914 3.8662020 2.4556644 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0480603794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\TTS4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860242638 A.U. after 2 cycles NFock= 1 Conv=0.15D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.01D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.02D-09 Max=3.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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) Virtual (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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46106 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268473 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865333 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850789 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153895 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153888 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268475 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865329 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850785 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280348 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856130 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862546 0.000000 0.000000 0.000000 14 C 0.000000 4.280344 0.000000 0.000000 15 H 0.000000 0.000000 0.856134 0.000000 16 H 0.000000 0.000000 0.000000 0.862540 Mulliken charges: 1 1 C -0.268473 2 H 0.134667 3 H 0.149211 4 C -0.153895 5 H 0.137505 6 C -0.153888 7 H 0.137505 8 C -0.268475 9 H 0.134671 10 H 0.149215 11 C -0.280348 12 H 0.143870 13 H 0.137454 14 C -0.280344 15 H 0.143866 16 H 0.137460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015405 4 C -0.016390 6 C -0.016383 8 C 0.015410 11 C 0.000976 14 C 0.000981 APT charges: 1 1 C -0.219778 2 H 0.154948 3 H 0.122224 4 C -0.194363 5 H 0.154288 6 C -0.194360 7 H 0.154277 8 C -0.219791 9 H 0.154952 10 H 0.122238 11 C -0.303798 12 H 0.135748 13 H 0.150691 14 C -0.303792 15 H 0.135722 16 H 0.150718 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057395 4 C -0.040075 6 C -0.040083 8 C 0.057399 11 C -0.017359 14 C -0.017351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= 0.0001 Z= 0.1479 Tot= 0.5518 N-N= 1.440480603794D+02 E-N=-2.461459720821D+02 KE=-2.102705747523D+01 Exact polarizability: 62.756 0.002 67.153 -6.718 0.003 33.557 Approx polarizability: 52.475 0.004 60.147 -7.647 0.002 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.3664 -3.5953 -2.8474 -0.1191 -0.0061 1.0212 Low frequencies --- 5.9444 145.1393 200.6646 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5156830 4.8982186 3.6317384 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 -- -948.3664 145.1391 200.6646 Red. masses -- 6.8323 2.0452 4.7263 Frc consts -- 3.6205 0.0254 0.1121 IR Inten -- 15.7463 0.5773 2.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 2 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 3 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 4 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 5 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 6 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 7 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 8 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.15 -0.10 9 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 10 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 12 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 -0.17 -0.30 0.09 13 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 14 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.02 -0.21 -0.09 15 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.17 -0.30 -0.09 16 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 4 5 6 A A A Frequencies -- 272.3311 355.0833 406.9099 Red. masses -- 2.6567 2.7482 2.0295 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4124 0.6345 1.2540 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 2 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 3 1 0.12 -0.22 0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 4 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 5 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 7 1 -0.33 -0.04 -0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 8 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 9 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 10 1 0.13 0.22 0.14 0.02 -0.47 0.07 0.28 0.02 0.13 11 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 13 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 14 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 16 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.5846 592.4360 662.0559 Red. masses -- 3.6326 2.3566 1.0869 Frc consts -- 0.4679 0.4873 0.2807 IR Inten -- 3.5626 3.2310 5.9852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 2 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 3 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 4 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 6 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 -0.22 0.22 -0.05 -0.08 -0.03 0.00 -0.01 8 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 9 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 10 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 11 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.07 -0.08 13 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 14 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.08 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9823 796.8533 863.1878 Red. masses -- 1.1619 1.2235 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.8015 0.0023 9.0526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 3 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 4 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 7 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 8 6 0.01 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 9 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 10 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 12 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 13 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 14 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 15 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 898.0711 924.2324 927.1325 Red. masses -- 1.2698 1.1337 1.0662 Frc consts -- 0.6034 0.5706 0.5400 IR Inten -- 8.8560 26.7963 0.8792 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 3 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 4 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 5 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 6 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 7 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 8 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 9 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.05 -0.01 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 13 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.04 -0.45 0.02 -0.25 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 15 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.02 -0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 16 17 18 A A A Frequencies -- 954.7029 973.5480 1035.6392 Red. masses -- 1.3240 1.4214 1.1319 Frc consts -- 0.7110 0.7937 0.7153 IR Inten -- 5.4526 2.0749 0.7624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 2 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 3 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 5 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 -0.03 0.07 0.00 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 7 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 8 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 9 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.08 0.27 10 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.20 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 13 1 -0.21 0.02 -0.11 0.00 0.02 0.01 -0.28 0.05 -0.16 14 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8431 1092.3339 1092.7070 Red. masses -- 1.4823 1.2134 1.3314 Frc consts -- 0.9589 0.8530 0.9366 IR Inten -- 10.1558 111.5420 2.0293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.04 2 1 -0.39 0.05 0.28 0.26 0.04 0.15 0.32 0.03 0.09 3 1 0.15 -0.31 -0.10 0.33 0.05 0.11 0.32 0.13 0.15 4 6 -0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 0.02 0.00 5 1 -0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 0.04 6 6 0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 0.02 0.00 7 1 0.04 -0.20 0.06 0.00 0.06 0.00 0.00 0.08 -0.04 8 6 0.01 0.10 0.04 -0.06 0.02 -0.05 0.06 -0.03 0.04 9 1 0.39 0.05 -0.28 0.25 -0.04 0.15 -0.33 0.03 -0.10 10 1 -0.15 -0.31 0.10 0.33 -0.05 0.11 -0.33 0.14 -0.15 11 6 0.03 0.00 0.01 -0.04 0.01 -0.02 0.09 -0.01 0.02 12 1 -0.20 0.04 -0.05 0.36 -0.08 0.11 -0.35 0.01 -0.07 13 1 -0.13 0.02 -0.08 0.30 -0.07 0.16 -0.27 0.09 -0.14 14 6 -0.03 0.00 -0.01 -0.05 -0.01 -0.02 -0.09 -0.01 -0.02 15 1 0.20 0.04 0.05 0.37 0.08 0.11 0.34 0.01 0.07 16 1 0.13 0.02 0.08 0.31 0.08 0.16 0.26 0.09 0.13 22 23 24 A A A Frequencies -- 1132.4416 1176.4166 1247.8382 Red. masses -- 1.4926 1.2992 1.1551 Frc consts -- 1.1277 1.0593 1.0597 IR Inten -- 0.3247 3.2340 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 2 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 3 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 5 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 8 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 9 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 10 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 13 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0649 1306.1346 1324.1713 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1896 0.3205 23.8653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 3 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 4 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 6 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 8 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.16 -0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 10 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 13 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.28 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.29 28 29 30 A A A Frequencies -- 1328.2326 1388.6742 1443.9100 Red. masses -- 1.1035 2.1695 3.9003 Frc consts -- 1.1470 2.4649 4.7910 IR Inten -- 9.6828 15.5483 1.3734 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 2 1 -0.26 0.00 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 3 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 4 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 5 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 6 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 7 1 0.06 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 8 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 9 1 0.26 -0.01 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 10 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.05 0.12 13 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.06 0.12 16 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.8022 1609.7271 2704.6751 Red. masses -- 8.9498 7.0482 1.0872 Frc consts -- 13.5972 10.7605 4.6858 IR Inten -- 1.6011 0.1671 0.7462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 2 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 3 1 -0.11 -0.14 0.01 0.09 0.16 -0.09 0.05 0.05 -0.14 4 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 5 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 6 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 8 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 -0.01 -0.01 9 1 -0.05 -0.09 0.04 0.02 -0.16 -0.09 0.01 0.08 0.00 10 1 -0.11 0.14 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 11 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 13 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 -0.26 0.39 16 1 0.11 0.00 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.6834 2711.7372 2735.8009 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4602 10.0026 86.9879 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 3 1 -0.18 -0.16 0.53 -0.16 -0.16 0.49 -0.01 -0.01 0.03 4 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 8 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 10 1 -0.18 0.16 0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 13 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.00 0.02 -0.02 -0.02 -0.07 0.10 -0.06 -0.27 0.39 16 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0857 2758.4171 2762.5838 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7200 4.7288 IR Inten -- 65.8415 90.5763 28.0769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 2 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 3 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 4 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 6 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 9 1 -0.02 -0.16 -0.01 0.04 0.28 0.03 0.06 0.50 0.05 10 1 0.04 -0.03 -0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 0.01 -0.02 -0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 13 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7477 2771.6641 2774.1163 Red. masses -- 1.0707 1.0500 1.0525 Frc consts -- 4.8183 4.7523 4.7721 IR Inten -- 118.3065 24.6894 141.1055 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 2 1 -0.01 0.10 -0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 3 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.19 4 6 0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 -0.29 0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 6 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.34 0.29 0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 8 6 0.01 0.00 -0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 9 1 -0.01 -0.10 -0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 10 1 -0.07 0.07 0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 11 6 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 12 1 -0.03 0.10 0.16 0.04 -0.12 -0.20 -0.07 0.22 0.37 13 1 0.07 0.07 -0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 14 6 0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 15 1 -0.03 -0.10 0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 16 1 0.07 -0.07 -0.11 -0.12 0.13 0.18 -0.21 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23452 466.79951 734.92992 X 0.99964 0.00018 -0.02687 Y -0.00018 1.00000 0.00001 Z 0.02687 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39929 3.86620 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339299.0 (Joules/Mol) 81.09441 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.82 288.71 391.82 510.89 585.45 (Kelvin) 672.75 852.38 952.55 1025.82 1146.49 1241.93 1292.12 1329.76 1333.94 1373.60 1400.72 1490.05 1507.61 1571.62 1572.16 1629.33 1692.60 1795.36 1867.62 1879.23 1905.18 1911.03 1997.99 2077.46 2310.39 2316.04 3891.42 3897.19 3901.58 3936.20 3959.63 3968.74 3974.74 3976.41 3987.80 3991.33 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099769 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.775 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.931 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128749D-45 -45.890255 -105.666218 Total V=0 0.356686D+14 13.552287 31.205293 Vib (Bot) 0.328017D-58 -58.484103 -134.664625 Vib (Bot) 1 0.139900D+01 0.145816 0.335755 Vib (Bot) 2 0.993422D+00 -0.002866 -0.006600 Vib (Bot) 3 0.708810D+00 -0.149470 -0.344167 Vib (Bot) 4 0.517873D+00 -0.285777 -0.658026 Vib (Bot) 5 0.435798D+00 -0.360715 -0.830578 Vib (Bot) 6 0.361468D+00 -0.441930 -1.017581 Vib (Bot) 7 0.254002D+00 -0.595162 -1.370411 Vib (V=0) 0.908738D+01 0.958439 2.206886 Vib (V=0) 1 0.198566D+01 0.297905 0.685952 Vib (V=0) 2 0.161215D+01 0.207407 0.477571 Vib (V=0) 3 0.136742D+01 0.135901 0.312924 Vib (V=0) 4 0.121986D+01 0.086308 0.198732 Vib (V=0) 5 0.116326D+01 0.065678 0.151230 Vib (V=0) 6 0.111698D+01 0.048044 0.110625 Vib (V=0) 7 0.106082D+01 0.025641 0.059041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128051 11.807773 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038079 -0.000005875 -0.000001970 2 1 -0.000007194 0.000001742 0.000002452 3 1 -0.000010779 0.000006585 -0.000004726 4 6 0.000026370 -0.000020999 -0.000009656 5 1 -0.000000820 0.000002193 -0.000003273 6 6 0.000017734 0.000015220 -0.000016420 7 1 -0.000003700 -0.000002040 -0.000004969 8 6 -0.000028925 0.000008606 0.000017500 9 1 -0.000016403 -0.000003739 -0.000003319 10 1 -0.000025878 -0.000007051 -0.000013787 11 6 0.000011563 0.000056489 -0.000000901 12 1 0.000005534 0.000002430 -0.000001858 13 1 0.000035555 0.000003974 0.000021120 14 6 0.000008579 -0.000050663 0.000010725 15 1 0.000017758 -0.000003563 0.000001736 16 1 0.000008685 -0.000003310 0.000007345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056489 RMS 0.000017425 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046589 RMS 0.000009124 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 --- -0.09123 0.00164 0.00617 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02868 0.03190 Eigenvalues --- 0.03911 0.04280 0.04494 0.04598 0.05590 Eigenvalues --- 0.06031 0.06100 0.06876 0.08286 0.09888 Eigenvalues --- 0.10820 0.10936 0.12412 0.21574 0.22377 Eigenvalues --- 0.24867 0.26004 0.26487 0.26987 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39928 0.54361 Eigenvalues --- 0.55803 0.63925 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 0.56915 0.51736 -0.21227 -0.19266 0.17151 A17 R7 R17 D21 R3 1 0.16753 0.15591 -0.15363 0.15362 -0.13783 Angle between quadratic step and forces= 67.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025146 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R2 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R3 2.60737 -0.00003 0.00000 0.00001 0.00001 2.60738 R4 3.99626 0.00003 0.00000 0.00000 0.00000 3.99626 R5 4.40790 0.00001 0.00000 0.00049 0.00049 4.40839 R6 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R7 2.66672 -0.00003 0.00000 -0.00012 -0.00012 2.66661 R8 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.60737 -0.00003 0.00000 0.00001 0.00001 2.60738 R10 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R11 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R12 3.99612 0.00003 0.00000 0.00014 0.00014 3.99626 R13 4.40745 0.00001 0.00000 0.00093 0.00093 4.40838 R14 4.29758 0.00002 0.00000 0.00229 0.00229 4.29987 R15 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R16 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R17 2.61117 -0.00005 0.00000 -0.00003 -0.00003 2.61114 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A2 2.11123 0.00000 0.00000 -0.00010 -0.00010 2.11113 A3 1.78130 0.00000 0.00000 0.00004 0.00004 1.78134 A4 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A5 1.74409 0.00000 0.00000 -0.00008 -0.00008 1.74401 A6 2.09693 -0.00001 0.00000 -0.00008 -0.00008 2.09686 A7 2.10677 0.00001 0.00000 0.00007 0.00007 2.10684 A8 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A9 2.06543 0.00000 0.00000 0.00003 0.00003 2.06545 A10 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A11 2.09691 0.00000 0.00000 -0.00005 -0.00005 2.09686 A12 2.11123 0.00000 0.00000 -0.00010 -0.00010 2.11113 A13 2.12525 0.00000 0.00000 -0.00004 -0.00004 2.12521 A14 1.74414 0.00000 0.00000 -0.00013 -0.00013 1.74401 A15 1.97866 0.00000 0.00000 -0.00004 -0.00004 1.97862 A16 1.78113 0.00001 0.00000 0.00021 0.00021 1.78134 A17 1.42041 0.00001 0.00000 -0.00047 -0.00047 1.41994 A18 1.57209 0.00000 0.00000 -0.00001 -0.00001 1.57209 A19 1.56346 0.00001 0.00000 0.00055 0.00055 1.56401 A20 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A21 2.04304 0.00000 0.00000 -0.00007 -0.00007 2.04296 A22 1.72119 0.00000 0.00000 -0.00006 -0.00006 1.72113 A23 1.99340 0.00000 0.00000 -0.00016 -0.00016 1.99325 A24 2.10579 0.00000 0.00000 -0.00005 -0.00005 2.10574 A25 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A26 1.91785 0.00000 0.00000 0.00005 0.00005 1.91790 A27 1.57202 0.00001 0.00000 0.00006 0.00006 1.57209 A28 1.56374 0.00000 0.00000 0.00027 0.00027 1.56401 A29 1.72092 0.00000 0.00000 0.00021 0.00021 1.72113 A30 2.04299 0.00000 0.00000 -0.00003 -0.00003 2.04296 A31 1.28217 0.00000 0.00000 0.00018 0.00018 1.28235 A32 2.10576 -0.00001 0.00000 -0.00002 -0.00002 2.10574 A33 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A34 1.99334 0.00000 0.00000 -0.00009 -0.00009 1.99325 D1 -0.01226 0.00000 0.00000 0.00007 0.00007 -0.01219 D2 -2.97155 -0.00001 0.00000 -0.00004 -0.00004 -2.97159 D3 -2.73983 0.00000 0.00000 0.00030 0.00030 -2.73953 D4 0.58406 0.00000 0.00000 0.00019 0.00019 0.58425 D5 1.91869 0.00000 0.00000 0.00003 0.00003 1.91871 D6 -1.04060 0.00000 0.00000 -0.00009 -0.00009 -1.04069 D7 3.08823 -0.00001 0.00000 -0.00037 -0.00037 3.08785 D8 0.94393 0.00000 0.00000 -0.00039 -0.00039 0.94354 D9 -1.04941 0.00000 0.00000 -0.00030 -0.00030 -1.04971 D10 0.90907 -0.00001 0.00000 -0.00025 -0.00025 0.90882 D11 -1.23523 0.00000 0.00000 -0.00026 -0.00026 -1.23549 D12 3.05462 0.00000 0.00000 -0.00018 -0.00018 3.05445 D13 2.96241 0.00001 0.00000 0.00020 0.00020 2.96261 D14 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D15 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D16 -2.96265 0.00000 0.00000 0.00004 0.00004 -2.96261 D17 2.97148 0.00001 0.00000 0.00011 0.00011 2.97159 D18 -0.58381 0.00000 0.00000 -0.00044 -0.00044 -0.58425 D19 1.04070 0.00000 0.00000 -0.00001 -0.00001 1.04069 D20 0.01215 0.00000 0.00000 0.00004 0.00004 0.01219 D21 2.74004 0.00000 0.00000 -0.00051 -0.00051 2.73953 D22 -1.91863 -0.00001 0.00000 -0.00008 -0.00008 -1.91871 D23 2.14209 0.00000 0.00000 0.00005 0.00005 2.14214 D24 -1.38445 -0.00001 0.00000 -0.00048 -0.00048 -1.38493 D25 1.23579 0.00000 0.00000 -0.00030 -0.00030 1.23549 D26 -3.05399 0.00000 0.00000 -0.00046 -0.00046 -3.05445 D27 -0.90858 0.00001 0.00000 -0.00024 -0.00024 -0.90882 D28 -0.94333 0.00000 0.00000 -0.00021 -0.00021 -0.94354 D29 1.05008 0.00000 0.00000 -0.00037 -0.00037 1.04971 D30 -3.08770 0.00001 0.00000 -0.00015 -0.00015 -3.08785 D31 2.15320 0.00000 0.00000 -0.00016 -0.00016 2.15304 D32 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D33 -0.45705 0.00000 0.00000 0.00027 0.00027 -0.45678 D34 1.78807 0.00000 0.00000 0.00040 0.00040 1.78847 D35 -1.78037 -0.00001 0.00000 -0.00006 -0.00006 -1.78043 D36 0.45662 0.00000 0.00000 0.00016 0.00015 0.45678 D37 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D38 2.24499 0.00000 0.00000 0.00026 0.00026 2.24525 D39 -1.32345 -0.00001 0.00000 -0.00020 -0.00020 -1.32365 D40 -1.78881 0.00000 0.00000 0.00034 0.00034 -1.78847 D41 -2.24557 0.00000 0.00000 0.00032 0.00032 -2.24525 D42 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 D43 2.71430 -0.00001 0.00000 -0.00001 -0.00001 2.71429 D44 1.77946 0.00001 0.00000 0.00097 0.00097 1.78043 D45 1.32270 0.00001 0.00000 0.00095 0.00095 1.32365 D46 -2.71536 0.00001 0.00000 0.00107 0.00107 -2.71429 D47 -0.00061 0.00000 0.00000 0.00061 0.00061 0.00000 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-6.295096D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(3,14) 2.3326 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4112 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1147 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3323 -DE/DX = 0.0 ! ! R14 R(10,13) 2.2742 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3668 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9643 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.0611 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7637 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.929 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1453 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7089 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3406 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3402 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7112 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1439 -DE/DX = 0.0 ! ! A12 A(6,8,9) 120.9645 -DE/DX = 0.0 ! ! A13 A(6,8,10) 121.7677 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.932 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3689 -DE/DX = 0.0 ! ! A16 A(9,8,11) 102.0513 -DE/DX = 0.0 ! ! A17 A(8,10,13) 81.3837 -DE/DX = 0.0 ! ! A18 A(8,11,12) 90.0742 -DE/DX = 0.0 ! ! A19 A(8,11,13) 89.5795 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8888 -DE/DX = 0.0 ! ! A21 A(10,11,12) 117.0575 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.617 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2135 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6528 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9021 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8845 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0702 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.5955 -DE/DX = 0.0 ! ! A29 A(3,14,11) 98.6016 -DE/DX = 0.0 ! ! A30 A(3,14,15) 117.055 -DE/DX = 0.0 ! ! A31 A(3,14,16) 73.4629 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6513 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9042 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2097 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.7026 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -170.2575 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -156.9807 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 33.4644 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9328 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6221 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 176.9424 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 54.0831 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -60.1267 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) 52.086 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -70.7733 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 175.0169 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 169.7337 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.008 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0057 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.7475 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) 170.2533 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) -33.4499 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) 59.6279 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) 0.696 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) 156.9928 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) -109.9294 -DE/DX = 0.0 ! ! D23 D(6,8,10,13) 122.7326 -DE/DX = 0.0 ! ! D24 D(9,8,10,13) -79.3234 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) 70.8056 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) -174.9807 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) -52.058 -DE/DX = 0.0 ! ! D28 D(9,8,11,12) -54.0486 -DE/DX = 0.0 ! ! D29 D(9,8,11,13) 60.1651 -DE/DX = 0.0 ! ! D30 D(9,8,11,14) -176.9122 -DE/DX = 0.0 ! ! D31 D(8,10,11,13) 123.3693 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) -0.0168 -DE/DX = 0.0 ! ! D33 D(8,11,14,3) -26.1871 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 102.4488 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -102.0075 -DE/DX = 0.0 ! ! D36 D(10,11,14,1) 26.1626 -DE/DX = 0.0 ! ! D37 D(10,11,14,3) -0.0077 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) 128.6282 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) -75.8282 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) -102.4912 -DE/DX = 0.0 ! ! D41 D(12,11,14,3) -128.6615 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -0.0256 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 155.518 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) 101.9555 -DE/DX = 0.0 ! ! D45 D(13,11,14,3) 75.7852 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -155.5788 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -0.0352 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RPM6|ZDO|C6H10|YF2715|15-Dec-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.3855447823,1.4107718759,-0.505700466|H,-0.26 89245016,2.4810093857,-0.3983392462|H,-0.0804117275,1.0399352294,-1.47 92680445|C,-1.2591285458,0.7076814179,0.2982033819|H,-1.8366493129,1.2 260096276,1.0631656329|C,-1.2613417818,-0.7034856924,0.2984723468|H,-1 .8404118587,-1.219700818,1.0636940801|C,-0.3901012952,-1.4096666555,-0 .5052655096|H,-0.2768035536,-2.4802161005,-0.397440695|H,-0.0837107595 ,-1.0401498515,-1.4789308511|C,1.4549762529,-0.6932210589,0.2391544794 |H,1.3001426275,-1.2453442865,1.1582757753|H,1.9730449746,-1.250095295 1,-0.5315300684|C,1.4571579861,0.6885479269,0.2392292571|H,1.303655249 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 13:59:43 2017.