Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8532. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 1\Butadiene_Ethylene_TS_OptFreq_PM6.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 0.42351 1.42657 0.51517 H 0.03217 1.03442 1.44805 H 0.31195 2.4987 0.42181 C 1.25362 0.71921 -0.29295 H 1.82637 1.21322 -1.078 C 1.25281 -0.72016 -0.29307 H 1.82416 -1.21465 -1.07886 C 0.4225 -1.4268 0.51537 H 0.03143 -1.0343 1.44818 H 0.30998 -2.49886 0.42227 C -1.49765 0.67899 -0.25306 H -1.28098 1.25082 -1.14689 H -1.95677 1.25449 0.54052 C -1.49806 -0.67796 -0.25321 H -1.95742 -1.25321 0.54045 H -1.28129 -1.24973 -1.14707 Add virtual bond connecting atoms C11 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H2 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H2 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3574 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3153 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.1972 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4394 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3573 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.085 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.082 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.2 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3154 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) 1.3569 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0825 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.276 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9641 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8749 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 102.5069 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 98.573 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 86.2829 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.9235 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.3876 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 116.9615 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 116.9599 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.3931 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.9156 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 122.9728 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.8853 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 98.5541 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.2626 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.4987 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 86.2196 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 86.1997 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8842 calculate D2E/DX2 analytically ! ! A21 A(2,11,12) 113.1505 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.8472 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1542 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.8696 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.1138 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8815 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 86.1836 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 86.2104 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.8366 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 70.1103 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 113.1425 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.1035 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.8687 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1741 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) 77.2312 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -118.1618 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -164.2895 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 25.779 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.9759 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -170.9074 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 109.6116 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -60.3198 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 54.9433 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -59.5999 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) 177.5443 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -70.5392 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 174.9175 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) 52.0618 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,13) -122.5536 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 170.2502 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0362 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0629 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -170.3493 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -25.7266 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.937 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 60.3691 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 164.369 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 1.0326 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -109.5353 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -52.0943 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -174.9323 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 70.5019 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) -177.578 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 59.5839 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -54.9819 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) 0.0145 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) 26.2486 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 98.2549 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -98.1528 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) -26.226 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,9) 0.008 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) 72.0144 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) -124.3933 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 98.1956 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 124.4297 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -163.564 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0284 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -98.2528 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -72.0187 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0124 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 163.5799 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 0.423508 1.426570 0.515170 2 1 0 0.032165 1.034418 1.448047 3 1 0 0.311953 2.498695 0.421805 4 6 0 1.253623 0.719212 -0.292945 5 1 0 1.826370 1.213215 -1.077999 6 6 0 1.252813 -0.720155 -0.293069 7 1 0 1.824157 -1.214646 -1.078858 8 6 0 0.422497 -1.426800 0.515367 9 1 0 0.031427 -1.034299 1.448182 10 1 0 0.309975 -2.498856 0.422272 11 6 0 -1.497646 0.678985 -0.253059 12 1 0 -1.280976 1.250824 -1.146888 13 1 0 -1.956772 1.254490 0.540522 14 6 0 -1.498060 -0.677963 -0.253207 15 1 0 -1.957424 -1.253206 0.540449 16 1 0 -1.281292 -1.249731 -1.147072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084985 0.000000 3 H 1.081949 1.809851 0.000000 4 C 1.357386 2.149969 2.136392 0.000000 5 H 2.133478 3.103554 2.489042 1.090132 0.000000 6 C 2.439144 2.756808 3.428886 1.439367 2.164025 7 H 3.388033 3.828155 4.281081 2.164018 2.427862 8 C 2.853370 2.660798 3.928166 2.439161 3.388120 9 H 2.660849 2.068717 3.689741 2.756826 3.828150 10 H 3.928166 3.689637 4.997551 3.428989 4.281324 11 C 2.199975 2.315257 2.653570 2.751852 3.466267 12 H 2.387172 2.916309 2.560352 2.726907 3.108337 13 H 2.386627 2.197249 2.590223 3.359736 4.115031 14 C 2.951590 2.857989 3.717922 3.086331 3.912630 15 H 3.584784 3.164715 4.386446 3.859508 4.797885 16 H 3.582175 3.698263 4.364688 3.321455 3.965909 6 7 8 9 10 6 C 0.000000 7 H 1.090147 0.000000 8 C 1.357328 2.133357 0.000000 9 H 2.149983 3.103601 1.084959 0.000000 10 H 2.136453 2.489043 1.081957 1.809698 0.000000 11 C 3.086133 3.911797 2.951569 2.857906 3.717827 12 H 3.321724 3.965479 3.582539 3.698456 4.365030 13 H 3.859473 4.797338 3.584811 3.164702 4.386312 14 C 2.751485 3.465091 2.200000 2.315390 2.653472 15 H 3.359244 4.113879 2.386375 2.197141 2.589731 16 H 2.726070 3.106396 2.387039 2.916331 2.560329 11 12 13 14 15 11 C 0.000000 12 H 1.082994 0.000000 13 H 1.082485 1.817709 0.000000 14 C 1.356948 2.136823 2.138878 0.000000 15 H 2.138788 3.094326 2.507696 1.082502 0.000000 16 H 2.136823 2.500555 3.094409 1.083006 1.817937 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 -0.423511 -1.426569 0.515170 2 1 0 -0.032167 -1.034418 1.448047 3 1 0 -0.311958 -2.498694 0.421805 4 6 0 -1.253625 -0.719210 -0.292945 5 1 0 -1.826373 -1.213211 -1.077999 6 6 0 -1.252812 0.720157 -0.293069 7 1 0 -1.824155 1.214650 -1.078858 8 6 0 -0.422494 1.426801 0.515367 9 1 0 -0.031425 1.034299 1.448182 10 1 0 -0.309970 2.498857 0.422272 11 6 0 1.497644 -0.678988 -0.253059 12 1 0 1.280973 -1.250827 -1.146888 13 1 0 1.956769 -1.254494 0.540522 14 6 0 1.498061 0.677960 -0.253207 15 1 0 1.957426 1.253202 0.540449 16 1 0 1.281294 1.249728 -1.147072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410091 3.7754690 2.4047265 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 143.6587439923 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) = 0.108684127491 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=2.54D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.45D-04 Max=4.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.70D-05 Max=6.12D-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= 44 RMS=7.58D-08 Max=8.62D-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=9.69D-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 -- -1.05884 -0.95764 -0.93321 -0.80524 -0.75249 Alpha occ. eigenvalues -- -0.66017 -0.62068 -0.58881 -0.53648 -0.51500 Alpha occ. eigenvalues -- -0.50736 -0.46090 -0.45558 -0.43931 -0.42892 Alpha occ. eigenvalues -- -0.33490 -0.33319 Alpha virt. eigenvalues -- 0.01648 0.03776 0.09277 0.17702 0.19506 Alpha virt. eigenvalues -- 0.20993 0.21518 0.21692 0.21982 0.22191 Alpha virt. eigenvalues -- 0.22881 0.23614 0.23708 0.23880 0.24631 Alpha virt. eigenvalues -- 0.24633 0.24904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281839 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847291 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862026 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142307 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862942 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142241 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 0.862944 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281898 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847303 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862017 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287525 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854547 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 0.861566 0.000000 0.000000 0.000000 14 C 0.000000 4.287461 0.000000 0.000000 15 H 0.000000 0.000000 0.861557 0.000000 16 H 0.000000 0.000000 0.000000 0.854536 Mulliken charges: 1 1 C -0.281839 2 H 0.152709 3 H 0.137974 4 C -0.142307 5 H 0.137058 6 C -0.142241 7 H 0.137056 8 C -0.281898 9 H 0.152697 10 H 0.137983 11 C -0.287525 12 H 0.145453 13 H 0.138434 14 C -0.287461 15 H 0.138443 16 H 0.145464 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008845 4 C -0.005249 6 C -0.005185 8 C 0.008783 11 C -0.003639 14 C -0.003555 APT charges: 1 1 C -0.281839 2 H 0.152709 3 H 0.137974 4 C -0.142307 5 H 0.137058 6 C -0.142241 7 H 0.137056 8 C -0.281898 9 H 0.152697 10 H 0.137983 11 C -0.287525 12 H 0.145453 13 H 0.138434 14 C -0.287461 15 H 0.138443 16 H 0.145464 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008845 4 C -0.005249 6 C -0.005185 8 C 0.008783 11 C -0.003639 14 C -0.003555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3247 Y= -0.0001 Z= 0.1337 Tot= 0.3511 N-N= 1.436587439923D+02 E-N=-2.452976170202D+02 KE=-2.102503649478D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.127 0.006 57.003 12.432 -0.005 25.930 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 0.017591658 0.006848716 0.007012979 2 1 0.000003287 -0.000004368 0.000007340 3 1 -0.000005834 -0.000003225 0.000004976 4 6 -0.000004377 -0.000020923 0.000019362 5 1 -0.000025386 0.000013726 -0.000016557 6 6 0.000022108 0.000032664 -0.000013490 7 1 0.000009732 -0.000008770 0.000005051 8 6 0.017530011 -0.006896726 0.007035805 9 1 0.000025083 0.000014978 0.000030859 10 1 0.000000453 0.000006371 -0.000010817 11 6 -0.017592819 -0.006806211 -0.007046074 12 1 0.000026207 0.000000098 -0.000008521 13 1 -0.000005744 -0.000010485 0.000008012 14 6 -0.017558669 0.006837933 -0.007013823 15 1 -0.000010728 -0.000002198 -0.000014299 16 1 -0.000004982 -0.000001582 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.017592819 RMS 0.005808876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016409228 RMS 0.002502946 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 --- -0.01855 0.00170 0.00617 0.00859 0.01025 Eigenvalues --- 0.01187 0.01318 0.01502 0.01624 0.01875 Eigenvalues --- 0.02111 0.02331 0.02540 0.02658 0.03109 Eigenvalues --- 0.03414 0.04037 0.04276 0.04506 0.05448 Eigenvalues --- 0.05860 0.06010 0.06627 0.08081 0.09174 Eigenvalues --- 0.10756 0.10970 0.12155 0.21800 0.22663 Eigenvalues --- 0.25027 0.26079 0.26442 0.27076 0.27234 Eigenvalues --- 0.27330 0.27687 0.27911 0.40328 0.60242 Eigenvalues --- 0.61693 0.69346 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D4 D23 1 0.52799 0.49368 0.24582 -0.21670 0.19437 D47 D42 D3 A6 D2 1 0.18023 -0.17569 -0.16943 0.15812 0.13550 RFO step: Lambda0=1.326728170D-02 Lambda=-3.67255635D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.02574401 RMS(Int)= 0.00145649 Iteration 2 RMS(Cart)= 0.00113098 RMS(Int)= 0.00086028 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00086028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05032 -0.00004 0.00000 -0.00004 0.00058 2.05090 R2 2.04459 0.00000 0.00000 0.00122 0.00122 2.04581 R3 2.56509 0.00068 0.00000 0.02446 0.02454 2.58963 R4 4.15735 0.01475 0.00000 -0.15568 -0.15600 4.00135 R5 4.37520 0.00366 0.00000 -0.00896 -0.00906 4.36614 R6 4.15220 0.00189 0.00000 0.07550 0.07538 4.22758 R7 2.06005 0.00000 0.00000 -0.00102 -0.00102 2.05903 R8 2.72001 0.00109 0.00000 -0.03312 -0.03292 2.68709 R9 2.06008 0.00001 0.00000 -0.00106 -0.00106 2.05902 R10 2.56498 0.00048 0.00000 0.02429 0.02442 2.58940 R11 2.05028 -0.00076 0.00000 -0.00001 0.00048 2.05075 R12 2.04460 -0.00001 0.00000 0.00122 0.00122 2.04583 R13 4.15740 0.01641 0.00000 -0.15299 -0.15289 4.00451 R14 4.37545 0.00344 0.00000 -0.00150 -0.00180 4.37366 R15 2.04656 0.00001 0.00000 0.00116 0.00116 2.04772 R16 2.04560 -0.00118 0.00000 0.00009 0.00020 2.04580 R17 2.56426 -0.00107 0.00000 0.02831 0.02810 2.59236 R18 2.04563 0.00000 0.00000 0.00070 0.00070 2.04633 R19 2.04658 0.00000 0.00000 0.00099 0.00099 2.04758 A1 1.97704 0.00019 0.00000 0.00022 -0.00090 1.97614 A2 2.14613 0.00042 0.00000 -0.01060 -0.01362 2.13250 A3 2.12712 -0.00023 0.00000 -0.01363 -0.01409 2.11303 A4 1.78908 -0.00002 0.00000 -0.01102 -0.01124 1.77785 A5 1.72042 0.00310 0.00000 0.03246 0.03278 1.75320 A6 1.50592 0.00488 0.00000 -0.06340 -0.06305 1.44287 A7 2.11051 -0.00014 0.00000 -0.00799 -0.00783 2.10269 A8 2.11861 0.00023 0.00000 -0.01279 -0.01334 2.10528 A9 2.04136 -0.00001 0.00000 0.01723 0.01737 2.05873 A10 2.04134 0.00012 0.00000 0.01731 0.01743 2.05877 A11 2.11871 -0.00005 0.00000 -0.01305 -0.01353 2.10518 A12 2.11038 0.00000 0.00000 -0.00782 -0.00770 2.10267 A13 2.14628 0.00088 0.00000 -0.00966 -0.01173 2.13455 A14 2.12730 -0.00003 0.00000 -0.01238 -0.01279 2.11451 A15 1.72009 0.00322 0.00000 0.03114 0.03141 1.75150 A16 1.97681 -0.00022 0.00000 -0.00142 -0.00331 1.97349 A17 1.78894 -0.00037 0.00000 -0.01417 -0.01428 1.77466 A18 1.50482 0.00071 0.00000 0.06050 0.06146 1.56627 A19 1.50447 -0.00097 0.00000 0.04604 0.04618 1.55065 A20 1.91784 -0.00048 0.00000 0.00277 0.00261 1.92045 A21 1.97485 -0.00013 0.00000 0.06529 0.06518 2.04003 A22 1.72521 0.00040 0.00000 -0.00025 0.00052 1.72573 A23 1.99237 -0.00027 0.00000 0.00067 -0.00299 1.98938 A24 2.12703 -0.00072 0.00000 -0.01713 -0.01921 2.10782 A25 2.13129 0.00117 0.00000 -0.01247 -0.01340 2.11789 A26 1.91779 -0.00143 0.00000 0.00040 0.00002 1.91781 A27 1.50419 0.00026 0.00000 0.04887 0.04942 1.55361 A28 1.50465 0.00100 0.00000 0.06409 0.06516 1.56981 A29 1.72502 -0.00010 0.00000 -0.00376 -0.00265 1.72237 A30 1.22366 0.00037 0.00000 0.04569 0.04556 1.26922 A31 1.97471 -0.00013 0.00000 0.06851 0.06830 2.04300 A32 2.13111 0.00075 0.00000 -0.01328 -0.01475 2.11636 A33 2.12701 -0.00066 0.00000 -0.01709 -0.01923 2.10778 A34 1.99271 -0.00002 0.00000 0.00047 -0.00311 1.98960 D1 1.34794 -0.00133 0.00000 0.01851 0.01897 1.36690 D2 -2.06231 0.00014 0.00000 -0.07932 -0.07897 -2.14128 D3 -2.86739 -0.00199 0.00000 0.09871 0.09862 -2.76877 D4 0.44993 -0.00258 0.00000 0.12136 0.12097 0.57090 D5 -0.01703 -0.00032 0.00000 -0.00523 -0.00487 -0.02190 D6 -2.98290 -0.00091 0.00000 0.01742 0.01747 -2.96542 D7 1.91308 0.00181 0.00000 -0.00088 -0.00109 1.91200 D8 -1.05278 0.00121 0.00000 0.02176 0.02126 -1.03152 D9 0.95894 0.00012 0.00000 -0.01831 -0.01805 0.94089 D10 -1.04022 0.00036 0.00000 -0.00801 -0.00847 -1.04868 D11 3.09873 -0.00045 0.00000 -0.01288 -0.01318 3.08555 D12 -1.23114 -0.00081 0.00000 -0.01214 -0.01132 -1.24246 D13 3.05289 -0.00057 0.00000 -0.00184 -0.00173 3.05115 D14 0.90865 -0.00138 0.00000 -0.00671 -0.00645 0.90220 D15 -2.13896 -0.00017 0.00000 -0.01242 -0.01404 -2.15301 D16 2.97143 0.00057 0.00000 -0.02556 -0.02558 2.94585 D17 -0.00063 0.00007 0.00000 -0.00148 -0.00148 -0.00211 D18 -0.00110 0.00001 0.00000 -0.00148 -0.00144 -0.00254 D19 -2.97316 -0.00049 0.00000 0.02260 0.02266 -2.95050 D20 -0.44901 0.00313 0.00000 -0.12097 -0.12059 -0.56960 D21 2.98341 0.00043 0.00000 -0.01899 -0.01885 2.96457 D22 1.05364 -0.00143 0.00000 -0.01896 -0.01843 1.03521 D23 2.86878 0.00261 0.00000 -0.09832 -0.09828 2.77050 D24 0.01802 -0.00010 0.00000 0.00366 0.00346 0.02149 D25 -1.91175 -0.00196 0.00000 0.00369 0.00388 -1.90787 D26 -0.90922 0.00158 0.00000 0.00135 0.00125 -0.90796 D27 -3.05315 0.00089 0.00000 -0.00338 -0.00278 -3.05593 D28 1.23049 0.00104 0.00000 0.00784 0.00708 1.23757 D29 -3.09932 0.00052 0.00000 0.00776 0.00823 -3.09109 D30 1.03994 -0.00017 0.00000 0.00303 0.00420 1.04414 D31 -0.95962 -0.00002 0.00000 0.01425 0.01407 -0.94555 D32 0.00025 -0.00020 0.00000 0.00278 0.00274 0.00299 D33 0.45812 -0.00086 0.00000 0.00664 0.00609 0.46421 D34 1.71487 -0.00051 0.00000 0.05885 0.05838 1.77325 D35 -1.71309 -0.00020 0.00000 -0.07061 -0.07047 -1.78356 D36 -0.45773 0.00032 0.00000 -0.00274 -0.00215 -0.45988 D37 0.00014 -0.00034 0.00000 0.00112 0.00120 0.00134 D38 1.25689 0.00001 0.00000 0.05333 0.05349 1.31038 D39 -2.17107 0.00032 0.00000 -0.07613 -0.07536 -2.24643 D40 1.71384 0.00004 0.00000 0.07324 0.07306 1.78690 D41 2.17171 -0.00061 0.00000 0.07710 0.07641 2.24811 D42 -2.85473 -0.00026 0.00000 0.12931 0.12870 -2.72603 D43 0.00049 0.00005 0.00000 -0.00015 -0.00015 0.00035 D44 -1.71483 0.00081 0.00000 -0.05171 -0.05126 -1.76610 D45 -1.25696 0.00016 0.00000 -0.04784 -0.04792 -1.30488 D46 -0.00022 0.00050 0.00000 0.00436 0.00438 0.00416 D47 2.85501 0.00082 0.00000 -0.12509 -0.12447 2.73053 Item Value Threshold Converged? Maximum Force 0.016409 0.000450 NO RMS Force 0.002503 0.000300 NO Maximum Displacement 0.077938 0.001800 NO RMS Displacement 0.025907 0.001200 NO Predicted change in Energy= 5.283272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391913 1.409339 0.500604 2 1 0 0.064657 1.039075 1.466868 3 1 0 0.271734 2.479597 0.390526 4 6 0 1.265378 0.710657 -0.291115 5 1 0 1.841494 1.221008 -1.062376 6 6 0 1.264597 -0.711291 -0.290857 7 1 0 1.838176 -1.222584 -1.063376 8 6 0 0.392060 -1.408549 0.502934 9 1 0 0.065139 -1.038774 1.469408 10 1 0 0.268732 -2.478599 0.394221 11 6 0 -1.456822 0.685717 -0.235621 12 1 0 -1.303374 1.241485 -1.153109 13 1 0 -1.960843 1.247810 0.540278 14 6 0 -1.457247 -0.686101 -0.237810 15 1 0 -1.965443 -1.249076 0.535110 16 1 0 -1.303832 -1.238961 -1.156967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085292 0.000000 3 H 1.082595 1.810109 0.000000 4 C 1.370371 2.154088 2.140354 0.000000 5 H 2.140014 3.096340 2.481758 1.089592 0.000000 6 C 2.425913 2.755582 3.410546 1.421948 2.159127 7 H 3.385960 3.829178 4.274777 2.159144 2.443594 8 C 2.817889 2.650891 3.891632 2.425744 3.386093 9 H 2.653040 2.077851 3.685866 2.756905 3.830402 10 H 3.891343 3.683239 4.958198 3.410915 4.275786 11 C 2.117422 2.310461 2.568652 2.722880 3.442230 12 H 2.374224 2.962560 2.529169 2.761032 3.146243 13 H 2.358628 2.237140 2.554237 3.374649 4.126377 14 C 2.890591 2.863277 3.661397 3.060468 3.898546 15 H 3.553237 3.197674 4.350732 3.867998 4.811034 16 H 3.554798 3.734531 4.324907 3.339394 3.994179 6 7 8 9 10 6 C 0.000000 7 H 1.089587 0.000000 8 C 1.370253 2.139898 0.000000 9 H 2.155105 3.097166 1.085211 0.000000 10 H 2.141134 2.483006 1.082605 1.808472 0.000000 11 C 3.059542 3.896639 2.889598 2.863103 3.658843 12 H 3.339354 3.993623 3.555229 3.734971 4.324902 13 H 3.864236 4.806984 3.548773 3.193173 4.344935 14 C 2.722477 3.439358 2.119096 2.314439 2.567394 15 H 3.377069 4.125940 2.363110 2.245084 2.554039 16 H 2.761415 3.143445 2.379093 2.968502 2.532952 11 12 13 14 15 11 C 0.000000 12 H 1.083609 0.000000 13 H 1.082592 1.816553 0.000000 14 C 1.371820 2.139402 2.144538 0.000000 15 H 2.143863 3.080798 2.496896 1.082871 0.000000 16 H 2.139315 2.480450 3.081613 1.083531 1.816854 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 -0.386675 -1.407958 0.503855 2 1 0 -0.047959 -1.038663 1.466534 3 1 0 -0.271287 -2.478632 0.392705 4 6 0 -1.266107 -0.706440 -0.278699 5 1 0 -1.852077 -1.214951 -1.043726 6 6 0 -1.260516 0.715497 -0.278705 7 1 0 -1.840509 1.228615 -1.045201 8 6 0 -0.377272 1.409915 0.505679 9 1 0 -0.041390 1.039177 1.468705 10 1 0 -0.251486 2.479526 0.395473 11 6 0 1.456597 -0.690698 -0.252030 12 1 0 1.291567 -1.246078 -1.167741 13 1 0 1.966902 -1.254381 0.518592 14 6 0 1.461636 0.681110 -0.254470 15 1 0 1.979887 1.242475 0.512925 16 1 0 1.300369 1.234353 -1.172052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4146751 3.8650621 2.4528249 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 144.1438322359 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Butadiene_Ethylene_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000011 -0.005418 0.001599 Ang= -0.65 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) = 0.113033877405 A.U. after 15 cycles NFock= 14 Conv=0.23D-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 0.002295506 0.004988640 0.004604647 2 1 0.000275574 -0.000108772 0.000598019 3 1 0.000082276 0.000175474 0.000193409 4 6 0.002092353 -0.006157801 -0.003255411 5 1 0.000336226 -0.000102732 0.000151214 6 6 0.002055096 0.006140375 -0.003141033 7 1 0.000389860 0.000098509 0.000192770 8 6 0.001810258 -0.005211878 0.004488285 9 1 0.000287911 0.000310988 0.000507802 10 1 0.000249300 -0.000198503 0.000095808 11 6 -0.005137933 0.003617887 -0.002600695 12 1 0.000387595 0.000336391 -0.000116494 13 1 -0.000300015 0.000084433 0.000353794 14 6 -0.005352755 -0.003447655 -0.002347825 15 1 0.000030268 -0.000150757 0.000320078 16 1 0.000498481 -0.000374598 -0.000044370 ------------------------------------------------------------------- Cartesian Forces: Max 0.006157801 RMS 0.002505675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005612174 RMS 0.001175914 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 --- -0.04092 0.00170 0.00628 0.00859 0.01027 Eigenvalues --- 0.01210 0.01325 0.01506 0.01625 0.01875 Eigenvalues --- 0.02110 0.02324 0.02620 0.02683 0.03106 Eigenvalues --- 0.03413 0.04042 0.04286 0.04635 0.05443 Eigenvalues --- 0.05854 0.06097 0.06616 0.08060 0.09216 Eigenvalues --- 0.10751 0.10966 0.12151 0.21773 0.22643 Eigenvalues --- 0.25012 0.26079 0.26440 0.27072 0.27232 Eigenvalues --- 0.27325 0.27687 0.27910 0.40084 0.60234 Eigenvalues --- 0.61681 0.68939 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D4 D23 1 0.54244 0.50570 0.23552 -0.20422 0.19900 D3 D47 A6 D42 R5 1 -0.17091 0.16573 0.16536 -0.16116 0.12529 RFO step: Lambda0=4.457121987D-04 Lambda=-5.00498767D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00978695 RMS(Int)= 0.00018731 Iteration 2 RMS(Cart)= 0.00013391 RMS(Int)= 0.00009994 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05090 0.00014 0.00000 0.00051 0.00070 2.05160 R2 2.04581 0.00014 0.00000 -0.00056 -0.00056 2.04525 R3 2.58963 0.00512 0.00000 0.01878 0.01879 2.60842 R4 4.00135 0.00372 0.00000 -0.03406 -0.03403 3.96732 R5 4.36614 0.00133 0.00000 0.04030 0.04012 4.40626 R6 4.22758 0.00084 0.00000 0.08119 0.08127 4.30885 R7 2.05903 0.00002 0.00000 0.00019 0.00019 2.05922 R8 2.68709 -0.00278 0.00000 -0.02470 -0.02467 2.66242 R9 2.05902 0.00002 0.00000 0.00023 0.00023 2.05926 R10 2.58940 0.00503 0.00000 0.01882 0.01883 2.60823 R11 2.05075 0.00001 0.00000 0.00090 0.00106 2.05181 R12 2.04583 0.00016 0.00000 -0.00070 -0.00070 2.04513 R13 4.00451 0.00417 0.00000 -0.03494 -0.03493 3.96958 R14 4.37366 0.00145 0.00000 0.03060 0.03050 4.40416 R15 2.04772 0.00033 0.00000 -0.00016 -0.00016 2.04757 R16 2.04580 0.00018 0.00000 0.00072 0.00070 2.04650 R17 2.59236 0.00561 0.00000 0.02053 0.02050 2.61287 R18 2.04633 0.00029 0.00000 0.00032 0.00032 2.04665 R19 2.04758 0.00030 0.00000 -0.00007 -0.00007 2.04751 A1 1.97614 -0.00009 0.00000 0.00117 0.00087 1.97701 A2 2.13250 0.00009 0.00000 -0.00789 -0.00808 2.12443 A3 2.11303 0.00020 0.00000 -0.00455 -0.00463 2.10840 A4 1.77785 0.00011 0.00000 0.00208 0.00205 1.77990 A5 1.75320 0.00033 0.00000 -0.00701 -0.00704 1.74616 A6 1.44287 0.00115 0.00000 -0.03357 -0.03355 1.40931 A7 2.10269 -0.00009 0.00000 -0.00659 -0.00661 2.09608 A8 2.10528 0.00056 0.00000 0.00017 0.00015 2.10543 A9 2.05873 -0.00037 0.00000 0.00808 0.00807 2.06681 A10 2.05877 -0.00036 0.00000 0.00805 0.00805 2.06682 A11 2.10518 0.00055 0.00000 0.00030 0.00028 2.10546 A12 2.10267 -0.00008 0.00000 -0.00658 -0.00659 2.09608 A13 2.13455 -0.00001 0.00000 -0.00963 -0.00984 2.12471 A14 2.11451 0.00020 0.00000 -0.00557 -0.00563 2.10888 A15 1.75150 0.00031 0.00000 -0.00651 -0.00653 1.74497 A16 1.97349 0.00002 0.00000 0.00370 0.00337 1.97686 A17 1.77466 0.00019 0.00000 0.00718 0.00717 1.78182 A18 1.56627 0.00012 0.00000 0.01439 0.01455 1.58082 A19 1.55065 -0.00020 0.00000 0.02047 0.02044 1.57109 A20 1.92045 -0.00039 0.00000 -0.00213 -0.00213 1.91832 A21 2.04003 -0.00008 0.00000 0.01170 0.01161 2.05164 A22 1.72573 -0.00007 0.00000 -0.00335 -0.00323 1.72250 A23 1.98938 -0.00011 0.00000 0.00160 0.00130 1.99067 A24 2.10782 -0.00011 0.00000 -0.00391 -0.00408 2.10373 A25 2.11789 0.00040 0.00000 -0.00978 -0.00988 2.10801 A26 1.91781 -0.00052 0.00000 0.00173 0.00173 1.91954 A27 1.55361 0.00008 0.00000 0.01569 0.01566 1.56927 A28 1.56981 0.00011 0.00000 0.01046 0.01059 1.58040 A29 1.72237 -0.00018 0.00000 -0.00034 -0.00027 1.72210 A30 1.26922 0.00012 0.00000 0.01763 0.01777 1.28699 A31 2.04300 -0.00013 0.00000 0.00890 0.00884 2.05184 A32 2.11636 0.00031 0.00000 -0.00830 -0.00838 2.10798 A33 2.10778 -0.00009 0.00000 -0.00384 -0.00399 2.10379 A34 1.98960 -0.00008 0.00000 0.00165 0.00145 1.99105 D1 1.36690 -0.00015 0.00000 0.02262 0.02261 1.38952 D2 -2.14128 0.00046 0.00000 -0.01038 -0.01042 -2.15170 D3 -2.76877 -0.00052 0.00000 0.04124 0.04122 -2.72755 D4 0.57090 -0.00111 0.00000 0.03053 0.03052 0.60142 D5 -0.02190 0.00007 0.00000 0.00679 0.00678 -0.01512 D6 -2.96542 -0.00051 0.00000 -0.00392 -0.00392 -2.96934 D7 1.91200 0.00053 0.00000 0.00243 0.00239 1.91439 D8 -1.03152 -0.00005 0.00000 -0.00829 -0.00830 -1.03983 D9 0.94089 -0.00003 0.00000 -0.00307 -0.00307 0.93782 D10 -1.04868 0.00008 0.00000 -0.00405 -0.00420 -1.05288 D11 3.08555 -0.00019 0.00000 -0.00162 -0.00171 3.08384 D12 -1.24246 -0.00042 0.00000 0.00381 0.00390 -1.23856 D13 3.05115 -0.00031 0.00000 0.00284 0.00278 3.05393 D14 0.90220 -0.00058 0.00000 0.00526 0.00527 0.90747 D15 -2.15301 -0.00018 0.00000 -0.00485 -0.00485 -2.15785 D16 2.94585 0.00063 0.00000 0.01270 0.01276 2.95861 D17 -0.00211 -0.00001 0.00000 0.00315 0.00315 0.00104 D18 -0.00254 0.00002 0.00000 0.00385 0.00385 0.00130 D19 -2.95050 -0.00061 0.00000 -0.00570 -0.00576 -2.95626 D20 -0.56960 0.00121 0.00000 -0.03027 -0.03026 -0.59986 D21 2.96457 0.00052 0.00000 0.00468 0.00466 2.96923 D22 1.03521 -0.00002 0.00000 0.00277 0.00277 1.03798 D23 2.77050 0.00059 0.00000 -0.04170 -0.04167 2.72883 D24 0.02149 -0.00009 0.00000 -0.00675 -0.00675 0.01474 D25 -1.90787 -0.00064 0.00000 -0.00867 -0.00864 -1.91651 D26 -0.90796 0.00066 0.00000 -0.00260 -0.00261 -0.91057 D27 -3.05593 0.00040 0.00000 -0.00056 -0.00056 -3.05649 D28 1.23757 0.00049 0.00000 -0.00187 -0.00194 1.23564 D29 -3.09109 0.00025 0.00000 0.00328 0.00338 -3.08771 D30 1.04414 -0.00001 0.00000 0.00532 0.00543 1.04956 D31 -0.94555 0.00008 0.00000 0.00401 0.00405 -0.94150 D32 0.00299 -0.00006 0.00000 -0.00094 -0.00095 0.00204 D33 0.46421 -0.00019 0.00000 -0.00437 -0.00460 0.45961 D34 1.77325 -0.00016 0.00000 0.01609 0.01594 1.78919 D35 -1.78356 0.00021 0.00000 -0.01346 -0.01355 -1.79711 D36 -0.45988 0.00001 0.00000 0.00374 0.00397 -0.45591 D37 0.00134 -0.00012 0.00000 0.00031 0.00032 0.00165 D38 1.31038 -0.00009 0.00000 0.02077 0.02086 1.33124 D39 -2.24643 0.00028 0.00000 -0.00878 -0.00863 -2.25506 D40 1.78690 -0.00022 0.00000 0.01387 0.01395 1.80085 D41 2.24811 -0.00036 0.00000 0.01044 0.01030 2.25841 D42 -2.72603 -0.00033 0.00000 0.03090 0.03084 -2.69518 D43 0.00035 0.00004 0.00000 0.00135 0.00135 0.00170 D44 -1.76610 0.00027 0.00000 -0.02065 -0.02050 -1.78660 D45 -1.30488 0.00014 0.00000 -0.02408 -0.02415 -1.32903 D46 0.00416 0.00017 0.00000 -0.00361 -0.00361 0.00056 D47 2.73053 0.00054 0.00000 -0.03317 -0.03310 2.69744 Item Value Threshold Converged? Maximum Force 0.005612 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.042892 0.001800 NO RMS Displacement 0.009796 0.001200 NO Predicted change in Energy=-2.910363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382771 1.407192 0.504172 2 1 0 0.087355 1.043463 1.483502 3 1 0 0.267568 2.477574 0.392886 4 6 0 1.258684 0.703408 -0.297536 5 1 0 1.834848 1.221546 -1.063696 6 6 0 1.258739 -0.705483 -0.296631 7 1 0 1.835948 -1.224576 -1.061381 8 6 0 0.382127 -1.408290 0.504998 9 1 0 0.084348 -1.042861 1.483102 10 1 0 0.266727 -2.478746 0.395262 11 6 0 -1.446902 0.692570 -0.236884 12 1 0 -1.301635 1.244088 -1.158164 13 1 0 -1.974130 1.245836 0.530406 14 6 0 -1.446585 -0.690099 -0.238355 15 1 0 -1.974033 -1.245242 0.527535 16 1 0 -1.299511 -1.239626 -1.160499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085660 0.000000 3 H 1.082300 1.810689 0.000000 4 C 1.380315 2.158644 2.146312 0.000000 5 H 2.145041 3.094134 2.481049 1.089694 0.000000 6 C 2.423221 2.756779 3.404366 1.408892 2.152610 7 H 3.389525 3.831189 4.275584 2.152631 2.446123 8 C 2.815481 2.656210 3.889168 2.423155 3.389282 9 H 2.655206 2.086326 3.689932 2.756663 3.831183 10 H 3.889195 3.690853 4.956320 3.404417 4.275479 11 C 2.099416 2.331694 2.553870 2.706287 3.425393 12 H 2.372169 2.991311 2.527774 2.754677 3.137986 13 H 2.362563 2.280146 2.561503 3.380946 4.129172 14 C 2.880367 2.884961 3.656629 3.043656 3.886306 15 H 3.548306 3.225115 4.347673 3.863734 4.808808 16 H 3.550611 3.758541 4.322767 3.326326 3.986344 6 7 8 9 10 6 C 0.000000 7 H 1.089711 0.000000 8 C 1.380216 2.144968 0.000000 9 H 2.158812 3.094433 1.085771 0.000000 10 H 2.146454 2.481372 1.082237 1.810642 0.000000 11 C 3.046082 3.890032 2.882594 2.883540 3.659697 12 H 3.331453 3.993506 3.554752 3.758639 4.328092 13 H 3.865628 4.811800 3.549221 3.222281 4.348818 14 C 2.705995 3.426085 2.100609 2.330582 2.556593 15 H 3.379557 4.128079 2.361902 2.278377 2.561257 16 H 2.752493 3.137061 2.372811 2.990386 2.531583 11 12 13 14 15 11 C 0.000000 12 H 1.083527 0.000000 13 H 1.082962 1.817559 0.000000 14 C 1.382670 2.146657 2.148753 0.000000 15 H 2.148795 3.080660 2.491080 1.083039 0.000000 16 H 2.146665 2.483715 3.080875 1.083494 1.817820 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 -0.359820 -1.410694 0.508634 2 1 0 -0.056896 -1.043743 1.484463 3 1 0 -0.235458 -2.479943 0.396328 4 6 0 -1.251569 -0.715772 -0.283286 5 1 0 -1.831293 -1.239781 -1.042739 6 6 0 -1.265344 0.693052 -0.282746 7 1 0 -1.856204 1.206215 -1.041045 8 6 0 -0.386605 1.404660 0.508724 9 1 0 -0.074226 1.042511 1.483489 10 1 0 -0.282892 2.476150 0.397412 11 6 0 1.454296 -0.678555 -0.253275 12 1 0 1.303991 -1.231802 -1.172709 13 1 0 1.995542 -1.226375 0.508139 14 6 0 1.440487 0.704044 -0.255101 15 1 0 1.971136 1.264583 0.504624 16 1 0 1.277636 1.251772 -1.175662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4090907 3.8939263 2.4689547 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 144.1910593918 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Butadiene_Ethylene_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000123 -0.000375 -0.006427 Ang= 0.74 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) = 0.112750778673 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 -0.005467507 0.000711128 0.000507867 2 1 0.000299008 -0.000001193 0.000256524 3 1 0.000096198 0.000089567 0.000126420 4 6 0.002260932 -0.003275023 -0.002172038 5 1 0.000246195 0.000031491 0.000162331 6 6 0.002275632 0.003270946 -0.002189682 7 1 0.000229177 -0.000030054 0.000147661 8 6 -0.005489627 -0.000583230 0.000613416 9 1 0.000381689 -0.000040700 0.000242065 10 1 0.000071748 -0.000077318 0.000084981 11 6 0.003247541 0.005156934 0.001351161 12 1 -0.000219874 -0.000017694 -0.000233368 13 1 -0.000379511 -0.000006167 0.000008533 14 6 0.003074683 -0.005258758 0.001367697 15 1 -0.000372661 0.000018574 -0.000040371 16 1 -0.000253623 0.000011498 -0.000233196 ------------------------------------------------------------------- Cartesian Forces: Max 0.005489627 RMS 0.001945964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004136275 RMS 0.000788160 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 --- -0.07626 0.00175 0.00787 0.00907 0.01030 Eigenvalues --- 0.01283 0.01404 0.01521 0.01686 0.01899 Eigenvalues --- 0.02110 0.02378 0.02644 0.02853 0.03232 Eigenvalues --- 0.03410 0.04072 0.04285 0.04762 0.05447 Eigenvalues --- 0.05846 0.06247 0.06633 0.08054 0.09240 Eigenvalues --- 0.10752 0.10969 0.12149 0.21742 0.22620 Eigenvalues --- 0.24998 0.26078 0.26437 0.27069 0.27229 Eigenvalues --- 0.27315 0.27686 0.27907 0.39642 0.60230 Eigenvalues --- 0.61656 0.67918 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.54256 -0.50010 -0.22912 -0.21154 0.19814 D3 A6 D47 D42 R8 1 0.18243 -0.18102 -0.15616 0.14705 -0.13330 RFO step: Lambda0=3.429316262D-04 Lambda=-9.96236425D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491676 RMS(Int)= 0.00003744 Iteration 2 RMS(Cart)= 0.00002819 RMS(Int)= 0.00002129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05160 0.00020 0.00000 -0.00028 -0.00024 2.05136 R2 2.04525 0.00007 0.00000 -0.00061 -0.00061 2.04464 R3 2.60842 0.00366 0.00000 -0.00180 -0.00179 2.60662 R4 3.96732 -0.00228 0.00000 0.03050 0.03051 3.99783 R5 4.40626 -0.00060 0.00000 -0.00332 -0.00334 4.40292 R6 4.30885 -0.00012 0.00000 -0.01800 -0.01800 4.29085 R7 2.05922 0.00003 0.00000 0.00008 0.00008 2.05930 R8 2.66242 -0.00145 0.00000 0.00419 0.00419 2.66661 R9 2.05926 0.00003 0.00000 0.00005 0.00005 2.05931 R10 2.60823 0.00371 0.00000 -0.00160 -0.00160 2.60663 R11 2.05181 0.00023 0.00000 -0.00039 -0.00037 2.05144 R12 2.04513 0.00006 0.00000 -0.00053 -0.00053 2.04460 R13 3.96958 -0.00257 0.00000 0.02868 0.02869 3.99826 R14 4.40416 -0.00041 0.00000 0.00344 0.00343 4.40759 R15 2.04757 0.00016 0.00000 -0.00029 -0.00029 2.04728 R16 2.04650 0.00031 0.00000 -0.00013 -0.00013 2.04637 R17 2.61287 0.00414 0.00000 -0.00241 -0.00241 2.61045 R18 2.04665 0.00014 0.00000 -0.00034 -0.00034 2.04631 R19 2.04751 0.00016 0.00000 -0.00023 -0.00023 2.04727 A1 1.97701 -0.00004 0.00000 0.00143 0.00140 1.97841 A2 2.12443 -0.00022 0.00000 0.00151 0.00144 2.12587 A3 2.10840 0.00007 0.00000 0.00274 0.00273 2.11113 A4 1.77990 0.00005 0.00000 0.00311 0.00311 1.78301 A5 1.74616 -0.00028 0.00000 -0.00145 -0.00147 1.74469 A6 1.40931 -0.00071 0.00000 0.01489 0.01491 1.42422 A7 2.09608 0.00002 0.00000 0.00068 0.00067 2.09674 A8 2.10543 0.00002 0.00000 0.00206 0.00206 2.10749 A9 2.06681 -0.00004 0.00000 -0.00184 -0.00184 2.06496 A10 2.06682 -0.00006 0.00000 -0.00191 -0.00191 2.06490 A11 2.10546 0.00006 0.00000 0.00206 0.00205 2.10751 A12 2.09608 0.00001 0.00000 0.00067 0.00067 2.09675 A13 2.12471 -0.00032 0.00000 0.00077 0.00073 2.12544 A14 2.10888 0.00001 0.00000 0.00238 0.00237 2.11125 A15 1.74497 -0.00025 0.00000 -0.00115 -0.00116 1.74381 A16 1.97686 0.00002 0.00000 0.00177 0.00173 1.97859 A17 1.78182 0.00003 0.00000 0.00020 0.00020 1.78202 A18 1.58082 0.00002 0.00000 -0.00946 -0.00943 1.57139 A19 1.57109 0.00024 0.00000 -0.00774 -0.00775 1.56335 A20 1.91832 0.00000 0.00000 0.00024 0.00024 1.91856 A21 2.05164 0.00017 0.00000 -0.00916 -0.00919 2.04246 A22 1.72250 -0.00014 0.00000 0.00012 0.00016 1.72266 A23 1.99067 0.00009 0.00000 0.00264 0.00255 1.99322 A24 2.10373 0.00003 0.00000 0.00236 0.00232 2.10605 A25 2.10801 -0.00022 0.00000 0.00210 0.00208 2.11009 A26 1.91954 0.00000 0.00000 -0.00187 -0.00186 1.91768 A27 1.56927 0.00015 0.00000 -0.00561 -0.00561 1.56366 A28 1.58040 0.00004 0.00000 -0.00792 -0.00790 1.57250 A29 1.72210 -0.00017 0.00000 -0.00153 -0.00151 1.72059 A30 1.28699 0.00015 0.00000 -0.00471 -0.00470 1.28228 A31 2.05184 0.00019 0.00000 -0.00835 -0.00836 2.04348 A32 2.10798 -0.00013 0.00000 0.00236 0.00233 2.11030 A33 2.10379 0.00002 0.00000 0.00224 0.00219 2.10599 A34 1.99105 0.00004 0.00000 0.00187 0.00181 1.99286 D1 1.38952 0.00023 0.00000 -0.00405 -0.00406 1.38546 D2 -2.15170 -0.00025 0.00000 0.01132 0.01130 -2.14040 D3 -2.72755 0.00055 0.00000 -0.01374 -0.01373 -2.74128 D4 0.60142 0.00051 0.00000 -0.01915 -0.01915 0.58227 D5 -0.01512 0.00001 0.00000 0.00245 0.00245 -0.01267 D6 -2.96934 -0.00003 0.00000 -0.00296 -0.00297 -2.97231 D7 1.91439 -0.00009 0.00000 0.00641 0.00639 1.92078 D8 -1.03983 -0.00013 0.00000 0.00099 0.00097 -1.03885 D9 0.93782 0.00004 0.00000 0.00360 0.00361 0.94142 D10 -1.05288 -0.00006 0.00000 0.00109 0.00108 -1.05180 D11 3.08384 0.00008 0.00000 0.00209 0.00209 3.08593 D12 -1.23856 0.00005 0.00000 0.00005 0.00008 -1.23848 D13 3.05393 -0.00005 0.00000 -0.00246 -0.00245 3.05148 D14 0.90747 0.00009 0.00000 -0.00146 -0.00144 0.90603 D15 -2.15785 -0.00001 0.00000 0.00235 0.00231 -2.15554 D16 2.95861 0.00003 0.00000 0.00312 0.00312 2.96172 D17 0.00104 -0.00001 0.00000 -0.00200 -0.00200 -0.00096 D18 0.00130 -0.00001 0.00000 -0.00246 -0.00246 -0.00116 D19 -2.95626 -0.00006 0.00000 -0.00758 -0.00758 -2.96384 D20 -0.59986 -0.00069 0.00000 0.01750 0.01750 -0.58236 D21 2.96923 0.00011 0.00000 0.00328 0.00328 2.97251 D22 1.03798 0.00023 0.00000 0.00286 0.00287 1.04085 D23 2.72883 -0.00073 0.00000 0.01257 0.01256 2.74140 D24 0.01474 0.00007 0.00000 -0.00166 -0.00166 0.01308 D25 -1.91651 0.00019 0.00000 -0.00208 -0.00207 -1.91858 D26 -0.91057 -0.00012 0.00000 0.00103 0.00102 -0.90955 D27 -3.05649 -0.00004 0.00000 0.00132 0.00132 -3.05517 D28 1.23564 -0.00008 0.00000 -0.00047 -0.00048 1.23516 D29 -3.08771 -0.00005 0.00000 -0.00119 -0.00118 -3.08889 D30 1.04956 0.00003 0.00000 -0.00090 -0.00088 1.04868 D31 -0.94150 -0.00002 0.00000 -0.00269 -0.00268 -0.94418 D32 0.00204 0.00002 0.00000 -0.00012 -0.00013 0.00191 D33 0.45961 0.00008 0.00000 -0.00100 -0.00103 0.45858 D34 1.78919 0.00015 0.00000 -0.00733 -0.00736 1.78184 D35 -1.79711 -0.00004 0.00000 0.01007 0.01006 -1.78705 D36 -0.45591 -0.00006 0.00000 -0.00014 -0.00010 -0.45601 D37 0.00165 0.00000 0.00000 -0.00101 -0.00100 0.00066 D38 1.33124 0.00007 0.00000 -0.00735 -0.00733 1.32391 D39 -2.25506 -0.00012 0.00000 0.01006 0.01009 -2.24497 D40 1.80085 0.00006 0.00000 -0.01074 -0.01074 1.79011 D41 2.25841 0.00012 0.00000 -0.01162 -0.01164 2.24677 D42 -2.69518 0.00019 0.00000 -0.01796 -0.01797 -2.71315 D43 0.00170 0.00000 0.00000 -0.00055 -0.00055 0.00114 D44 -1.78660 -0.00017 0.00000 0.00847 0.00848 -1.77812 D45 -1.32903 -0.00012 0.00000 0.00759 0.00758 -1.32145 D46 0.00056 -0.00005 0.00000 0.00126 0.00125 0.00181 D47 2.69744 -0.00024 0.00000 0.01866 0.01867 2.71611 Item Value Threshold Converged? Maximum Force 0.004136 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.019131 0.001800 NO RMS Displacement 0.004917 0.001200 NO Predicted change in Energy= 1.223622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388830 1.410939 0.504537 2 1 0 0.079998 1.041585 1.477463 3 1 0 0.275889 2.481576 0.396576 4 6 0 1.260986 0.704957 -0.297698 5 1 0 1.840908 1.221307 -1.062288 6 6 0 1.259997 -0.706151 -0.297512 7 1 0 1.838329 -1.223460 -1.062662 8 6 0 0.387633 -1.410723 0.505739 9 1 0 0.080566 -1.040350 1.478882 10 1 0 0.273150 -2.481235 0.398380 11 6 0 -1.456435 0.691030 -0.238651 12 1 0 -1.303090 1.244445 -1.157299 13 1 0 -1.974699 1.246508 0.533036 14 6 0 -1.456709 -0.690362 -0.239944 15 1 0 -1.976508 -1.247259 0.529642 16 1 0 -1.302528 -1.242055 -1.159484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085535 0.000000 3 H 1.081977 1.811150 0.000000 4 C 1.379365 2.158529 2.146813 0.000000 5 H 2.144629 3.095714 2.483112 1.089737 0.000000 6 C 2.425755 2.756359 3.407613 1.411108 2.153470 7 H 3.390755 3.830717 4.277603 2.153436 2.444769 8 C 2.821663 2.655692 3.895433 2.425770 3.390915 9 H 2.655785 2.081935 3.689647 2.756034 3.830332 10 H 3.895339 3.689442 4.962811 3.407662 4.277877 11 C 2.115561 2.329927 2.571091 2.718098 3.439773 12 H 2.377396 2.982626 2.537359 2.757616 3.145518 13 H 2.369414 2.270620 2.570829 3.384236 4.135765 14 C 2.894086 2.882810 3.669910 3.055506 3.899360 15 H 3.558296 3.219687 4.358349 3.870014 4.816713 16 H 3.559218 3.752316 4.333376 3.332437 3.994845 6 7 8 9 10 6 C 0.000000 7 H 1.089740 0.000000 8 C 1.379367 2.144638 0.000000 9 H 2.158314 3.095595 1.085575 0.000000 10 H 2.146871 2.483229 1.081955 1.811276 0.000000 11 C 3.055254 3.898684 2.893453 2.882701 3.668860 12 H 3.333688 3.996001 3.560079 3.752898 4.334208 13 H 3.868585 4.815203 3.555593 3.216903 4.355115 14 C 2.717362 3.437780 2.115789 2.332395 2.570427 15 H 3.384072 4.133882 2.369906 2.274955 2.569219 16 H 2.756215 3.142404 2.378668 2.985734 2.538754 11 12 13 14 15 11 C 0.000000 12 H 1.083374 0.000000 13 H 1.082892 1.818873 0.000000 14 C 1.381393 2.146770 2.148785 0.000000 15 H 2.148887 3.083481 2.493771 1.082861 0.000000 16 H 2.146727 2.486501 3.083729 1.083370 1.818632 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 -0.382501 -1.410459 0.508644 2 1 0 -0.063379 -1.041483 1.478388 3 1 0 -0.272016 -2.481239 0.399575 4 6 0 -1.261827 -0.703381 -0.284751 5 1 0 -1.850105 -1.219006 -1.043425 6 6 0 -1.259045 0.707724 -0.284612 7 1 0 -1.844427 1.225756 -1.043890 8 6 0 -0.377711 1.411200 0.509759 9 1 0 -0.061291 1.040451 1.479757 10 1 0 -0.262961 2.481564 0.401219 11 6 0 1.456067 -0.692902 -0.253182 12 1 0 1.292740 -1.246135 -1.170219 13 1 0 1.981403 -1.249027 0.513240 14 6 0 1.458081 0.688488 -0.254515 15 1 0 1.986341 1.244736 0.509761 16 1 0 1.295311 1.240363 -1.172464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987207 3.8647978 2.4542462 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 144.0389788830 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Butadiene_Ethylene_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000153 0.000778 0.005460 Ang= -0.63 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) = 0.112860356481 A.U. after 14 cycles NFock= 13 Conv=0.16D-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 0.000288379 0.000112790 0.000228261 2 1 0.000070786 -0.000004081 0.000043802 3 1 -0.000053315 -0.000032728 -0.000025939 4 6 0.000005565 0.000342078 -0.000055994 5 1 -0.000013686 0.000009307 -0.000015576 6 6 0.000030910 -0.000343990 -0.000055062 7 1 0.000007541 -0.000011242 0.000001101 8 6 0.000243308 -0.000112330 0.000184252 9 1 -0.000008936 -0.000003670 -0.000011420 10 1 -0.000041658 0.000024243 -0.000015170 11 6 -0.000412045 -0.000088373 -0.000193154 12 1 0.000065039 -0.000006236 0.000042088 13 1 0.000027794 -0.000002021 -0.000032327 14 6 -0.000367082 0.000107405 -0.000151072 15 1 0.000088038 0.000003464 0.000017760 16 1 0.000069361 0.000005382 0.000038451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412045 RMS 0.000138258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345548 RMS 0.000053042 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 --- -0.08236 0.00176 0.00819 0.00931 0.01035 Eigenvalues --- 0.01303 0.01444 0.01536 0.01709 0.01880 Eigenvalues --- 0.02112 0.02421 0.02645 0.02894 0.03336 Eigenvalues --- 0.03444 0.04105 0.04282 0.04732 0.05452 Eigenvalues --- 0.05850 0.06227 0.06630 0.08055 0.09199 Eigenvalues --- 0.10752 0.10970 0.12150 0.21757 0.22630 Eigenvalues --- 0.25002 0.26078 0.26438 0.27071 0.27229 Eigenvalues --- 0.27311 0.27687 0.27907 0.39576 0.60233 Eigenvalues --- 0.61650 0.67795 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 0.54310 0.50312 0.22483 0.20976 -0.19516 A6 D3 D47 D42 R8 1 0.18380 -0.18113 0.15611 -0.14601 0.14246 RFO step: Lambda0=1.583865780D-06 Lambda=-1.89529297D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113990 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05136 -0.00001 0.00000 0.00004 0.00005 2.05141 R2 2.04464 -0.00002 0.00000 -0.00012 -0.00012 2.04452 R3 2.60662 0.00004 0.00000 0.00075 0.00075 2.60737 R4 3.99783 0.00021 0.00000 -0.00167 -0.00167 3.99616 R5 4.40292 0.00010 0.00000 0.00435 0.00435 4.40728 R6 4.29085 0.00005 0.00000 0.00629 0.00629 4.29714 R7 2.05930 0.00001 0.00000 -0.00014 -0.00014 2.05916 R8 2.66661 0.00035 0.00000 0.00011 0.00011 2.66672 R9 2.05931 0.00001 0.00000 -0.00015 -0.00015 2.05916 R10 2.60663 0.00004 0.00000 0.00075 0.00075 2.60738 R11 2.05144 -0.00002 0.00000 -0.00001 -0.00001 2.05143 R12 2.04460 -0.00002 0.00000 -0.00008 -0.00008 2.04452 R13 3.99826 0.00022 0.00000 -0.00205 -0.00205 3.99621 R14 4.40759 0.00005 0.00000 0.00025 0.00025 4.40784 R15 2.04728 -0.00003 0.00000 -0.00009 -0.00009 2.04719 R16 2.04637 -0.00006 0.00000 -0.00017 -0.00017 2.04620 R17 2.61045 -0.00001 0.00000 0.00072 0.00072 2.61117 R18 2.04631 -0.00003 0.00000 -0.00012 -0.00012 2.04619 R19 2.04727 -0.00003 0.00000 -0.00007 -0.00007 2.04720 A1 1.97841 0.00001 0.00000 0.00026 0.00026 1.97867 A2 2.12587 0.00002 0.00000 -0.00060 -0.00060 2.12526 A3 2.11113 -0.00001 0.00000 0.00010 0.00010 2.11123 A4 1.78301 -0.00003 0.00000 -0.00185 -0.00185 1.78116 A5 1.74469 0.00002 0.00000 -0.00052 -0.00053 1.74417 A6 1.42422 0.00004 0.00000 -0.00364 -0.00364 1.42058 A7 2.09674 0.00001 0.00000 0.00016 0.00016 2.09690 A8 2.10749 -0.00003 0.00000 -0.00067 -0.00067 2.10682 A9 2.06496 0.00002 0.00000 0.00046 0.00046 2.06542 A10 2.06490 0.00003 0.00000 0.00053 0.00053 2.06543 A11 2.10751 -0.00005 0.00000 -0.00074 -0.00074 2.10677 A12 2.09675 0.00001 0.00000 0.00018 0.00018 2.09693 A13 2.12544 0.00002 0.00000 -0.00026 -0.00026 2.12518 A14 2.11125 0.00000 0.00000 -0.00002 -0.00002 2.11123 A15 1.74381 0.00003 0.00000 0.00027 0.00027 1.74408 A16 1.97859 0.00001 0.00000 0.00003 0.00003 1.97862 A17 1.78202 -0.00002 0.00000 -0.00071 -0.00071 1.78131 A18 1.57139 -0.00001 0.00000 0.00066 0.00066 1.57205 A19 1.56335 -0.00003 0.00000 0.00006 0.00006 1.56340 A20 1.91856 0.00000 0.00000 -0.00061 -0.00061 1.91795 A21 2.04246 -0.00003 0.00000 0.00054 0.00054 2.04299 A22 1.72266 0.00000 0.00000 -0.00137 -0.00137 1.72128 A23 1.99322 0.00000 0.00000 0.00020 0.00020 1.99342 A24 2.10605 0.00002 0.00000 -0.00025 -0.00025 2.10580 A25 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A26 1.91768 0.00002 0.00000 0.00015 0.00015 1.91783 A27 1.56366 -0.00004 0.00000 0.00006 0.00006 1.56372 A28 1.57250 -0.00003 0.00000 -0.00044 -0.00044 1.57206 A29 1.72059 0.00002 0.00000 0.00024 0.00024 1.72084 A30 1.28228 -0.00003 0.00000 -0.00008 -0.00008 1.28221 A31 2.04348 -0.00004 0.00000 -0.00043 -0.00043 2.04305 A32 2.11030 0.00000 0.00000 -0.00013 -0.00013 2.11018 A33 2.10599 0.00001 0.00000 -0.00023 -0.00023 2.10576 A34 1.99286 0.00000 0.00000 0.00048 0.00048 1.99334 D1 1.38546 -0.00004 0.00000 -0.00099 -0.00099 1.38447 D2 -2.14040 0.00002 0.00000 -0.00162 -0.00162 -2.14202 D3 -2.74128 -0.00004 0.00000 0.00121 0.00121 -2.74007 D4 0.58227 -0.00003 0.00000 0.00149 0.00149 0.58376 D5 -0.01267 0.00003 0.00000 0.00055 0.00055 -0.01212 D6 -2.97231 0.00003 0.00000 0.00083 0.00083 -2.97147 D7 1.92078 0.00000 0.00000 -0.00207 -0.00207 1.91872 D8 -1.03885 0.00000 0.00000 -0.00179 -0.00179 -1.04064 D9 0.94142 0.00000 0.00000 0.00174 0.00174 0.94316 D10 -1.05180 0.00001 0.00000 0.00154 0.00154 -1.05027 D11 3.08593 0.00002 0.00000 0.00160 0.00160 3.08754 D12 -1.23848 0.00002 0.00000 0.00250 0.00250 -1.23597 D13 3.05148 0.00002 0.00000 0.00230 0.00230 3.05378 D14 0.90603 0.00003 0.00000 0.00237 0.00237 0.90840 D15 -2.15554 0.00001 0.00000 0.00217 0.00217 -2.15337 D16 2.96172 0.00000 0.00000 0.00093 0.00093 2.96265 D17 -0.00096 0.00001 0.00000 0.00111 0.00111 0.00014 D18 -0.00116 0.00001 0.00000 0.00123 0.00123 0.00007 D19 -2.96384 0.00002 0.00000 0.00141 0.00141 -2.96243 D20 -0.58236 0.00004 0.00000 -0.00166 -0.00166 -0.58402 D21 2.97251 -0.00004 0.00000 -0.00091 -0.00091 2.97160 D22 1.04085 -0.00002 0.00000 -0.00021 -0.00021 1.04063 D23 2.74140 0.00005 0.00000 -0.00151 -0.00151 2.73988 D24 0.01308 -0.00003 0.00000 -0.00076 -0.00076 0.01232 D25 -1.91858 -0.00002 0.00000 -0.00006 -0.00006 -1.91865 D26 -0.90955 -0.00002 0.00000 0.00032 0.00032 -0.90923 D27 -3.05517 -0.00001 0.00000 0.00040 0.00040 -3.05477 D28 1.23516 -0.00001 0.00000 -0.00008 -0.00008 1.23508 D29 -3.08889 -0.00002 0.00000 0.00050 0.00050 -3.08839 D30 1.04868 -0.00001 0.00000 0.00058 0.00058 1.04926 D31 -0.94418 -0.00001 0.00000 0.00010 0.00010 -0.94408 D32 0.00191 0.00000 0.00000 -0.00142 -0.00142 0.00049 D33 0.45858 -0.00002 0.00000 -0.00136 -0.00136 0.45722 D34 1.78184 -0.00004 0.00000 -0.00131 -0.00131 1.78052 D35 -1.78705 0.00001 0.00000 -0.00085 -0.00085 -1.78791 D36 -0.45601 0.00001 0.00000 -0.00048 -0.00047 -0.45649 D37 0.00066 0.00000 0.00000 -0.00041 -0.00041 0.00024 D38 1.32391 -0.00002 0.00000 -0.00036 -0.00036 1.32355 D39 -2.24497 0.00003 0.00000 0.00010 0.00010 -2.24488 D40 1.79011 -0.00001 0.00000 -0.00113 -0.00113 1.78897 D41 2.24677 -0.00003 0.00000 -0.00107 -0.00107 2.24570 D42 -2.71315 -0.00004 0.00000 -0.00102 -0.00102 -2.71417 D43 0.00114 0.00000 0.00000 -0.00056 -0.00056 0.00058 D44 -1.77812 0.00003 0.00000 -0.00110 -0.00110 -1.77921 D45 -1.32145 0.00002 0.00000 -0.00104 -0.00104 -1.32248 D46 0.00181 0.00000 0.00000 -0.00099 -0.00099 0.00082 D47 2.71611 0.00004 0.00000 -0.00053 -0.00053 2.71558 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004107 0.001800 NO RMS Displacement 0.001140 0.001200 YES Predicted change in Energy=-1.557107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388271 1.410120 0.505468 2 1 0 0.082026 1.040157 1.479008 3 1 0 0.273715 2.480539 0.397685 4 6 0 1.260560 0.705040 -0.298096 5 1 0 1.839224 1.222008 -1.063117 6 6 0 1.260043 -0.706129 -0.297937 7 1 0 1.838382 -1.223700 -1.062793 8 6 0 0.387095 -1.410334 0.505686 9 1 0 0.081230 -1.039921 1.479186 10 1 0 0.271819 -2.480709 0.398241 11 6 0 -1.455803 0.691449 -0.239358 12 1 0 -1.301507 1.243960 -1.158335 13 1 0 -1.974640 1.247512 0.531394 14 6 0 -1.456252 -0.690323 -0.239712 15 1 0 -1.976070 -1.246483 0.530306 16 1 0 -1.301775 -1.242432 -1.158909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.081914 1.811272 0.000000 4 C 1.379761 2.158552 2.147177 0.000000 5 H 2.145020 3.095677 2.483679 1.089663 0.000000 6 C 2.425686 2.755862 3.407577 1.411168 2.153755 7 H 3.391058 3.830221 4.278150 2.153759 2.445709 8 C 2.820454 2.654304 3.894023 2.425657 3.391024 9 H 2.654261 2.080078 3.687863 2.755801 3.830166 10 H 3.894048 3.687896 4.961249 3.407564 4.278135 11 C 2.114678 2.332231 2.568638 2.717032 3.437626 12 H 2.377225 2.985176 2.536070 2.755836 3.142251 13 H 2.368642 2.273949 2.567750 3.383615 4.133845 14 C 2.892995 2.883550 3.667892 3.054752 3.898098 15 H 3.556439 3.219397 4.355435 3.869168 4.815487 16 H 3.558432 3.752829 4.331935 3.331546 3.993559 6 7 8 9 10 6 C 0.000000 7 H 1.089661 0.000000 8 C 1.379766 2.145039 0.000000 9 H 2.158514 3.095645 1.085570 0.000000 10 H 2.147181 2.483709 1.081913 1.811253 0.000000 11 C 3.054910 3.898397 2.892898 2.883315 3.667942 12 H 3.332368 3.994669 3.558879 3.752945 4.332603 13 H 3.868809 4.815336 3.555644 3.218270 4.354761 14 C 2.716965 3.437523 2.114702 2.332527 2.568793 15 H 3.383844 4.133827 2.368967 2.274978 2.567833 16 H 2.755323 3.141683 2.377257 2.985508 2.536582 11 12 13 14 15 11 C 0.000000 12 H 1.083326 0.000000 13 H 1.082801 1.818875 0.000000 14 C 1.381772 2.146920 2.149078 0.000000 15 H 2.149102 3.083642 2.493995 1.082798 0.000000 16 H 2.146903 2.486392 3.083779 1.083333 1.818829 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 -0.379336 -1.410341 0.509606 2 1 0 -0.063446 -1.040183 1.479984 3 1 0 -0.265251 -2.480694 0.400676 4 6 0 -1.260149 -0.705787 -0.285073 5 1 0 -1.846242 -1.223107 -1.044177 6 6 0 -1.260460 0.705382 -0.284933 7 1 0 -1.846834 1.222602 -1.043886 8 6 0 -0.379817 1.410113 0.509784 9 1 0 -0.063871 1.039895 1.480134 10 1 0 -0.266267 2.480554 0.401164 11 6 0 1.456662 -0.690598 -0.253902 12 1 0 1.293374 -1.243215 -1.171260 13 1 0 1.983621 -1.246344 0.511551 14 6 0 1.456295 0.691174 -0.254274 15 1 0 1.983573 1.247651 0.510424 16 1 0 1.292174 1.243177 -1.171861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992934 3.8662043 2.4556529 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 144.0480920682 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Butadiene_Ethylene_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000040 -0.000919 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) = 0.112860258680 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 0.000032350 -0.000010693 -0.000018198 2 1 0.000029482 0.000007586 0.000016152 3 1 0.000016149 0.000003623 0.000003514 4 6 -0.000018917 -0.000011571 0.000018058 5 1 0.000003127 0.000002074 0.000004580 6 6 -0.000028956 0.000016929 0.000011836 7 1 0.000001369 -0.000002454 0.000003916 8 6 0.000041990 0.000007519 0.000000992 9 1 0.000012520 -0.000007191 0.000005418 10 1 0.000006975 -0.000001477 -0.000003212 11 6 -0.000013495 -0.000061014 -0.000000726 12 1 -0.000004759 -0.000002571 0.000002361 13 1 -0.000040193 -0.000003847 -0.000023893 14 6 -0.000009570 0.000056006 -0.000011410 15 1 -0.000007822 0.000003329 -0.000007290 16 1 -0.000020248 0.000003753 -0.000002098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061014 RMS 0.000018974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050971 RMS 0.000009798 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 --- -0.08100 0.00125 0.00825 0.00892 0.01039 Eigenvalues --- 0.01317 0.01407 0.01565 0.01684 0.01881 Eigenvalues --- 0.02113 0.02430 0.02645 0.02889 0.03343 Eigenvalues --- 0.03457 0.04128 0.04286 0.04699 0.05450 Eigenvalues --- 0.05851 0.06217 0.06601 0.08046 0.09142 Eigenvalues --- 0.10747 0.10969 0.12148 0.21755 0.22629 Eigenvalues --- 0.25001 0.26078 0.26440 0.27070 0.27229 Eigenvalues --- 0.27312 0.27686 0.27907 0.39700 0.60233 Eigenvalues --- 0.61651 0.67989 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 0.54234 0.50435 0.22163 0.20601 -0.19437 D3 A6 D47 D42 R8 1 -0.17953 0.17859 0.15870 -0.15131 0.14299 RFO step: Lambda0=1.427610492D-08 Lambda=-1.34052720D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047064 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 -0.00002 -0.00002 2.05139 R2 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R3 2.60737 -0.00003 0.00000 0.00002 0.00002 2.60739 R4 3.99616 0.00003 0.00000 0.00022 0.00022 3.99638 R5 4.40728 0.00001 0.00000 0.00047 0.00047 4.40775 R6 4.29714 0.00002 0.00000 0.00181 0.00181 4.29895 R7 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R8 2.66672 -0.00003 0.00000 -0.00014 -0.00014 2.66658 R9 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R10 2.60738 -0.00003 0.00000 0.00004 0.00004 2.60742 R11 2.05143 -0.00001 0.00000 -0.00003 -0.00003 2.05140 R12 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R13 3.99621 0.00003 0.00000 -0.00003 -0.00003 3.99618 R14 4.40784 0.00002 0.00000 0.00033 0.00033 4.40817 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 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.97867 0.00000 0.00000 -0.00007 -0.00007 1.97860 A2 2.12526 0.00000 0.00000 -0.00001 -0.00001 2.12526 A3 2.11123 0.00000 0.00000 -0.00005 -0.00005 2.11117 A4 1.78116 0.00001 0.00000 0.00037 0.00037 1.78153 A5 1.74417 0.00000 0.00000 -0.00017 -0.00017 1.74400 A6 1.42058 0.00001 0.00000 -0.00042 -0.00042 1.42016 A7 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A8 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A9 2.06542 0.00000 0.00000 0.00004 0.00004 2.06546 A10 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 A11 2.10677 0.00001 0.00000 0.00009 0.00009 2.10686 A12 2.09693 -0.00001 0.00000 -0.00009 -0.00009 2.09684 A13 2.12518 0.00000 0.00000 0.00002 0.00002 2.12520 A14 2.11123 0.00000 0.00000 -0.00010 -0.00010 2.11113 A15 1.74408 0.00000 0.00000 0.00002 0.00002 1.74410 A16 1.97862 0.00000 0.00000 0.00001 0.00001 1.97863 A17 1.78131 0.00000 0.00000 -0.00001 -0.00001 1.78130 A18 1.57205 0.00000 0.00000 0.00004 0.00004 1.57209 A19 1.56340 0.00001 0.00000 0.00033 0.00033 1.56373 A20 1.91795 0.00000 0.00000 -0.00005 -0.00005 1.91790 A21 2.04299 0.00000 0.00000 0.00007 0.00007 2.04307 A22 1.72128 0.00000 0.00000 -0.00032 -0.00032 1.72096 A23 1.99342 0.00000 0.00000 -0.00010 -0.00010 1.99333 A24 2.10580 0.00000 0.00000 -0.00008 -0.00008 2.10572 A25 2.11013 0.00000 0.00000 0.00005 0.00005 2.11018 A26 1.91783 0.00000 0.00000 0.00006 0.00006 1.91789 A27 1.56372 0.00000 0.00000 0.00038 0.00038 1.56410 A28 1.57206 0.00001 0.00000 -0.00014 -0.00014 1.57192 A29 1.72084 0.00000 0.00000 0.00043 0.00043 1.72126 A30 1.28221 0.00000 0.00000 0.00009 0.00009 1.28229 A31 2.04305 0.00000 0.00000 -0.00027 -0.00027 2.04279 A32 2.11018 0.00000 0.00000 -0.00006 -0.00006 2.11011 A33 2.10576 -0.00001 0.00000 -0.00003 -0.00003 2.10573 A34 1.99334 0.00000 0.00000 -0.00003 -0.00003 1.99331 D1 1.38447 0.00001 0.00000 0.00033 0.00033 1.38479 D2 -2.14202 0.00000 0.00000 -0.00003 -0.00003 -2.14205 D3 -2.74007 0.00000 0.00000 0.00021 0.00021 -2.73986 D4 0.58376 0.00000 0.00000 0.00017 0.00017 0.58392 D5 -0.01212 0.00000 0.00000 -0.00017 -0.00017 -0.01229 D6 -2.97147 -0.00001 0.00000 -0.00022 -0.00022 -2.97169 D7 1.91872 0.00001 0.00000 0.00013 0.00013 1.91885 D8 -1.04064 0.00000 0.00000 0.00009 0.00009 -1.04055 D9 0.94316 0.00000 0.00000 0.00084 0.00084 0.94400 D10 -1.05027 0.00000 0.00000 0.00094 0.00094 -1.04933 D11 3.08754 -0.00001 0.00000 0.00076 0.00076 3.08829 D12 -1.23597 0.00000 0.00000 0.00083 0.00083 -1.23514 D13 3.05378 0.00000 0.00000 0.00093 0.00093 3.05471 D14 0.90840 -0.00001 0.00000 0.00075 0.00075 0.90915 D15 -2.15337 0.00000 0.00000 0.00074 0.00074 -2.15263 D16 2.96265 0.00000 0.00000 -0.00030 -0.00030 2.96235 D17 0.00014 0.00000 0.00000 -0.00037 -0.00037 -0.00023 D18 0.00007 0.00000 0.00000 -0.00033 -0.00033 -0.00026 D19 -2.96243 0.00000 0.00000 -0.00041 -0.00041 -2.96284 D20 -0.58402 0.00000 0.00000 -0.00012 -0.00012 -0.58414 D21 2.97160 0.00000 0.00000 0.00009 0.00009 2.97169 D22 1.04063 0.00000 0.00000 0.00014 0.00014 1.04077 D23 2.73988 0.00000 0.00000 -0.00020 -0.00020 2.73968 D24 0.01232 0.00000 0.00000 0.00001 0.00001 0.01232 D25 -1.91865 0.00000 0.00000 0.00005 0.00005 -1.91860 D26 -0.90923 0.00001 0.00000 0.00079 0.00079 -0.90844 D27 -3.05477 0.00000 0.00000 0.00068 0.00068 -3.05408 D28 1.23508 0.00000 0.00000 0.00071 0.00071 1.23579 D29 -3.08839 0.00001 0.00000 0.00090 0.00090 -3.08749 D30 1.04926 0.00000 0.00000 0.00079 0.00079 1.05005 D31 -0.94408 0.00000 0.00000 0.00082 0.00082 -0.94326 D32 0.00049 0.00000 0.00000 -0.00092 -0.00092 -0.00044 D33 0.45722 0.00000 0.00000 -0.00077 -0.00078 0.45644 D34 1.78052 0.00001 0.00000 -0.00043 -0.00043 1.78010 D35 -1.78791 0.00000 0.00000 -0.00077 -0.00077 -1.78868 D36 -0.45649 0.00000 0.00000 -0.00071 -0.00071 -0.45720 D37 0.00024 0.00000 0.00000 -0.00056 -0.00056 -0.00032 D38 1.32355 0.00001 0.00000 -0.00022 -0.00022 1.32334 D39 -2.24488 0.00000 0.00000 -0.00056 -0.00056 -2.24544 D40 1.78897 0.00000 0.00000 -0.00095 -0.00095 1.78803 D41 2.24570 0.00000 0.00000 -0.00080 -0.00080 2.24490 D42 -2.71417 0.00001 0.00000 -0.00045 -0.00045 -2.71463 D43 0.00058 0.00000 0.00000 -0.00080 -0.00080 -0.00022 D44 -1.77921 -0.00001 0.00000 -0.00133 -0.00133 -1.78054 D45 -1.32248 -0.00001 0.00000 -0.00118 -0.00118 -1.32367 D46 0.00082 0.00000 0.00000 -0.00083 -0.00083 -0.00001 D47 2.71558 -0.00001 0.00000 -0.00118 -0.00118 2.71440 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001988 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-5.988845D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388242 1.410127 0.505683 2 1 0 0.081981 1.040038 1.479160 3 1 0 0.273975 2.480614 0.398221 4 6 0 1.260567 0.705152 -0.297950 5 1 0 1.839372 1.222296 -1.062754 6 6 0 1.259941 -0.705943 -0.298124 7 1 0 1.838095 -1.223391 -1.063215 8 6 0 0.387185 -1.410393 0.505529 9 1 0 0.081652 -1.040344 1.479258 10 1 0 0.272008 -2.480755 0.397767 11 6 0 -1.455730 0.691392 -0.239661 12 1 0 -1.300918 1.243353 -1.158884 13 1 0 -1.975132 1.247948 0.530342 14 6 0 -1.456366 -0.690380 -0.239327 15 1 0 -1.976292 -1.246024 0.530985 16 1 0 -1.302262 -1.242938 -1.158314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085550 0.000000 3 H 1.081918 1.811229 0.000000 4 C 1.379771 2.158549 2.147157 0.000000 5 H 2.145007 3.095637 2.483602 1.089669 0.000000 6 C 2.425638 2.755862 3.407516 1.411095 2.153719 7 H 3.391008 3.830237 4.278074 2.153705 2.445687 8 C 2.820520 2.654376 3.894131 2.425676 3.391078 9 H 2.654553 2.080381 3.688193 2.755914 3.830266 10 H 3.894113 3.688021 4.961369 3.407532 4.278123 11 C 2.114793 2.332479 2.569064 2.716957 3.437592 12 H 2.377363 2.985469 2.536864 2.755371 3.141831 13 H 2.369059 2.274906 2.568151 3.383850 4.133890 14 C 2.893051 2.883410 3.668207 3.054941 3.898493 15 H 3.556233 3.218944 4.355359 3.869299 4.815796 16 H 3.558854 3.752916 4.332685 3.332172 3.994543 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379787 2.145010 0.000000 9 H 2.158535 3.095604 1.085557 0.000000 10 H 2.147146 2.483559 1.081921 1.811254 0.000000 11 C 3.054641 3.897938 2.892947 2.883945 3.667957 12 H 3.331465 3.993417 3.558416 3.753207 4.332001 13 H 3.869075 4.815355 3.556393 3.219795 4.355507 14 C 2.716987 3.437494 2.114688 2.332704 2.568775 15 H 3.384126 4.134191 2.369322 2.275227 2.568493 16 H 2.755572 3.141858 2.377109 2.985473 2.536120 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082792 1.818810 0.000000 14 C 1.381772 2.146875 2.149099 0.000000 15 H 2.149060 3.083631 2.493972 1.082795 0.000000 16 H 2.146883 2.486292 3.083639 1.083330 1.818806 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 -0.380758 -1.409963 0.509757 2 1 0 -0.064486 -1.040035 1.480089 3 1 0 -0.268051 -2.480496 0.401115 4 6 0 -1.260880 -0.704587 -0.284976 5 1 0 -1.847631 -1.221458 -1.043886 6 6 0 -1.259644 0.706507 -0.285120 7 1 0 -1.845300 1.224228 -1.044298 8 6 0 -0.378481 1.410555 0.509662 9 1 0 -0.063254 1.040346 1.480234 10 1 0 -0.263939 2.480871 0.400765 11 6 0 1.455875 -0.692005 -0.254224 12 1 0 1.291513 -1.243872 -1.171843 13 1 0 1.982813 -1.248808 0.510462 14 6 0 1.457112 0.689766 -0.253861 15 1 0 1.985060 1.245163 0.511155 16 1 0 1.293940 1.242418 -1.171225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991893 3.8661336 2.4556130 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 144.0470520027 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Butadiene_Ethylene_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000012 0.000501 Ang= -0.06 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) = 0.112860197707 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 0.000021872 -0.000009889 -0.000005740 2 1 0.000015450 0.000002706 0.000012085 3 1 -0.000000946 -0.000001999 -0.000005242 4 6 -0.000019772 0.000028614 0.000011729 5 1 0.000000425 0.000001198 0.000000814 6 6 -0.000019359 -0.000035326 0.000014513 7 1 0.000003456 -0.000001766 0.000003384 8 6 0.000025735 0.000010769 -0.000011445 9 1 0.000004316 -0.000000622 0.000002695 10 1 0.000000561 0.000000720 -0.000000242 11 6 -0.000004790 -0.000029877 -0.000005615 12 1 -0.000006230 0.000002064 0.000000376 13 1 -0.000011221 -0.000002308 -0.000005752 14 6 -0.000000821 0.000037041 -0.000008070 15 1 -0.000001441 -0.000001313 -0.000002583 16 1 -0.000007237 -0.000000012 -0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037041 RMS 0.000012777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030928 RMS 0.000005740 Search for a saddle point. Step number 6 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 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08184 0.00192 0.00814 0.00906 0.01044 Eigenvalues --- 0.01322 0.01375 0.01585 0.01678 0.01862 Eigenvalues --- 0.02114 0.02437 0.02645 0.02898 0.03357 Eigenvalues --- 0.03469 0.04137 0.04287 0.04675 0.05448 Eigenvalues --- 0.05851 0.06201 0.06589 0.08039 0.09100 Eigenvalues --- 0.10754 0.10968 0.12148 0.21754 0.22629 Eigenvalues --- 0.25001 0.26078 0.26441 0.27070 0.27229 Eigenvalues --- 0.27314 0.27687 0.27908 0.39841 0.60233 Eigenvalues --- 0.61656 0.67991 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 0.54362 0.50944 0.21875 0.20229 -0.19272 D3 A6 D42 D47 R8 1 -0.17752 0.17667 -0.15552 0.14898 0.14123 RFO step: Lambda0=4.182858067D-09 Lambda=-2.26318119D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008473 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.60739 -0.00002 0.00000 0.00000 0.00000 2.60739 R4 3.99638 0.00001 0.00000 -0.00010 -0.00010 3.99628 R5 4.40775 0.00001 0.00000 0.00042 0.00042 4.40817 R6 4.29895 0.00001 0.00000 0.00063 0.00063 4.29958 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.66658 0.00002 0.00000 0.00002 0.00002 2.66661 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.60742 -0.00003 0.00000 -0.00002 -0.00002 2.60740 R11 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R12 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R13 3.99618 0.00001 0.00000 0.00006 0.00006 3.99624 R14 4.40817 0.00001 0.00000 0.00005 0.00005 4.40822 R15 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R17 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61116 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.97860 0.00000 0.00000 0.00001 0.00001 1.97861 A2 2.12526 0.00000 0.00000 -0.00002 -0.00002 2.12523 A3 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11116 A4 1.78153 0.00000 0.00000 -0.00016 -0.00016 1.78136 A5 1.74400 0.00000 0.00000 -0.00004 -0.00004 1.74396 A6 1.42016 0.00000 0.00000 -0.00024 -0.00024 1.41992 A7 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A8 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 A10 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A12 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A13 2.12520 0.00000 0.00000 -0.00001 -0.00001 2.12518 A14 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A15 1.74410 0.00000 0.00000 -0.00003 -0.00003 1.74408 A16 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A17 1.78130 0.00000 0.00000 0.00006 0.00006 1.78136 A18 1.57209 0.00000 0.00000 0.00006 0.00006 1.57214 A19 1.56373 0.00000 0.00000 0.00010 0.00010 1.56383 A20 1.91790 0.00000 0.00000 -0.00004 -0.00004 1.91786 A21 2.04307 0.00000 0.00000 0.00002 0.00002 2.04308 A22 1.72096 0.00000 0.00000 -0.00003 -0.00003 1.72093 A23 1.99333 0.00000 0.00000 -0.00003 -0.00003 1.99329 A24 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A25 2.11018 0.00000 0.00000 -0.00002 -0.00002 2.11016 A26 1.91789 0.00000 0.00000 0.00004 0.00004 1.91793 A27 1.56410 0.00000 0.00000 -0.00009 -0.00009 1.56401 A28 1.57192 0.00000 0.00000 0.00008 0.00008 1.57200 A29 1.72126 0.00000 0.00000 0.00003 0.00003 1.72129 A30 1.28229 0.00000 0.00000 -0.00007 -0.00007 1.28222 A31 2.04279 0.00000 0.00000 0.00007 0.00007 2.04286 A32 2.11011 0.00000 0.00000 0.00000 0.00000 2.11012 A33 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A34 1.99331 0.00000 0.00000 -0.00003 -0.00003 1.99328 D1 1.38479 0.00000 0.00000 -0.00003 -0.00003 1.38477 D2 -2.14205 0.00000 0.00000 -0.00009 -0.00009 -2.14214 D3 -2.73986 0.00000 0.00000 0.00015 0.00015 -2.73972 D4 0.58392 0.00000 0.00000 0.00013 0.00013 0.58406 D5 -0.01229 0.00000 0.00000 0.00008 0.00008 -0.01221 D6 -2.97169 0.00000 0.00000 0.00007 0.00007 -2.97162 D7 1.91885 0.00000 0.00000 -0.00015 -0.00015 1.91870 D8 -1.04055 0.00000 0.00000 -0.00016 -0.00016 -1.04071 D9 0.94400 0.00000 0.00000 -0.00006 -0.00006 0.94393 D10 -1.04933 0.00000 0.00000 -0.00003 -0.00003 -1.04936 D11 3.08829 0.00000 0.00000 -0.00004 -0.00004 3.08825 D12 -1.23514 0.00000 0.00000 0.00002 0.00002 -1.23512 D13 3.05471 0.00000 0.00000 0.00006 0.00006 3.05477 D14 0.90915 0.00000 0.00000 0.00004 0.00004 0.90919 D15 -2.15263 0.00000 0.00000 -0.00002 -0.00002 -2.15265 D16 2.96235 0.00000 0.00000 0.00019 0.00019 2.96254 D17 -0.00023 0.00000 0.00000 0.00015 0.00015 -0.00008 D18 -0.00026 0.00000 0.00000 0.00018 0.00018 -0.00008 D19 -2.96284 0.00000 0.00000 0.00014 0.00014 -2.96270 D20 -0.58414 0.00000 0.00000 -0.00009 -0.00009 -0.58422 D21 2.97169 0.00000 0.00000 -0.00005 -0.00005 2.97164 D22 1.04077 0.00000 0.00000 -0.00011 -0.00011 1.04066 D23 2.73968 0.00000 0.00000 -0.00013 -0.00013 2.73955 D24 0.01232 0.00000 0.00000 -0.00009 -0.00009 0.01223 D25 -1.91860 0.00000 0.00000 -0.00014 -0.00014 -1.91874 D26 -0.90844 0.00000 0.00000 -0.00001 -0.00001 -0.90845 D27 -3.05408 0.00000 0.00000 0.00001 0.00001 -3.05407 D28 1.23579 0.00000 0.00000 0.00004 0.00004 1.23583 D29 -3.08749 0.00000 0.00000 -0.00002 -0.00002 -3.08751 D30 1.05005 0.00000 0.00000 0.00000 0.00000 1.05005 D31 -0.94326 0.00000 0.00000 0.00003 0.00003 -0.94323 D32 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D33 0.45644 0.00000 0.00000 -0.00001 -0.00001 0.45643 D34 1.78010 0.00000 0.00000 -0.00008 -0.00008 1.78001 D35 -1.78868 0.00000 0.00000 -0.00014 -0.00014 -1.78882 D36 -0.45720 0.00000 0.00000 0.00004 0.00004 -0.45716 D37 -0.00032 0.00000 0.00000 0.00003 0.00003 -0.00029 D38 1.32334 0.00000 0.00000 -0.00004 -0.00004 1.32330 D39 -2.24544 0.00000 0.00000 -0.00010 -0.00010 -2.24554 D40 1.78803 0.00000 0.00000 0.00004 0.00004 1.78807 D41 2.24490 0.00000 0.00000 0.00003 0.00003 2.24494 D42 -2.71463 0.00000 0.00000 -0.00004 -0.00004 -2.71466 D43 -0.00022 0.00000 0.00000 -0.00009 -0.00009 -0.00031 D44 -1.78054 0.00000 0.00000 -0.00009 -0.00009 -1.78064 D45 -1.32367 0.00000 0.00000 -0.00010 -0.00010 -1.32377 D46 -0.00001 0.00000 0.00000 -0.00017 -0.00017 -0.00018 D47 2.71440 0.00000 0.00000 -0.00023 -0.00023 2.71417 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-9.224486D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3325 -DE/DX = 0.0 ! ! R6 R(2,13) 2.2749 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1147 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3327 -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) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3655 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7682 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9613 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.0739 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.9238 -DE/DX = 0.0 ! ! A6 A(1,2,13) 81.3694 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1412 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7123 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3423 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.341 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7144 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1402 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7649 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9586 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9298 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3672 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0611 -DE/DX = 0.0 ! ! A18 A(1,11,12) 90.0739 -DE/DX = 0.0 ! ! A19 A(1,11,13) 89.5953 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8876 -DE/DX = 0.0 ! ! A21 A(2,11,12) 117.0591 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6037 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2091 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6489 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9045 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.887 -DE/DX = 0.0 ! ! A27 A(8,14,15) 89.6163 -DE/DX = 0.0 ! ! A28 A(8,14,16) 90.0642 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6211 -DE/DX = 0.0 ! ! A30 A(9,14,15) 73.47 -DE/DX = 0.0 ! ! A31 A(9,14,16) 117.0431 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9006 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6495 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2082 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) 79.3429 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -122.7302 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -156.9826 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 33.4563 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.7042 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -170.2652 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 109.9421 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -59.6189 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 54.0872 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -60.1221 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) 176.9461 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -70.7686 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 175.0222 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) 52.0904 -DE/DX = 0.0 ! ! D15 D(1,2,11,13) -123.3369 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.73 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0132 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0149 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.7581 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.4685 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2653 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 59.6318 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9722 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.706 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.9275 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -52.0498 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -174.9862 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 70.8055 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) -176.9002 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 60.1634 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -54.0449 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) -0.0249 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) 26.1521 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 101.9921 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -102.4838 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) -26.1954 -DE/DX = 0.0 ! ! D37 D(2,11,14,9) -0.0183 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) 75.8216 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) -128.6543 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 102.4463 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 128.6234 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5367 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0126 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.0177 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -75.8406 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0006 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388242 1.410127 0.505683 2 1 0 0.081981 1.040038 1.479160 3 1 0 0.273975 2.480614 0.398221 4 6 0 1.260567 0.705152 -0.297950 5 1 0 1.839372 1.222296 -1.062754 6 6 0 1.259941 -0.705943 -0.298124 7 1 0 1.838095 -1.223391 -1.063215 8 6 0 0.387185 -1.410393 0.505529 9 1 0 0.081652 -1.040344 1.479258 10 1 0 0.272008 -2.480755 0.397767 11 6 0 -1.455730 0.691392 -0.239661 12 1 0 -1.300918 1.243353 -1.158884 13 1 0 -1.975132 1.247948 0.530342 14 6 0 -1.456366 -0.690380 -0.239327 15 1 0 -1.976292 -1.246024 0.530985 16 1 0 -1.302262 -1.242938 -1.158314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085550 0.000000 3 H 1.081918 1.811229 0.000000 4 C 1.379771 2.158549 2.147157 0.000000 5 H 2.145007 3.095637 2.483602 1.089669 0.000000 6 C 2.425638 2.755862 3.407516 1.411095 2.153719 7 H 3.391008 3.830237 4.278074 2.153705 2.445687 8 C 2.820520 2.654376 3.894131 2.425676 3.391078 9 H 2.654553 2.080381 3.688193 2.755914 3.830266 10 H 3.894113 3.688021 4.961369 3.407532 4.278123 11 C 2.114793 2.332479 2.569064 2.716957 3.437592 12 H 2.377363 2.985469 2.536864 2.755371 3.141831 13 H 2.369059 2.274906 2.568151 3.383850 4.133890 14 C 2.893051 2.883410 3.668207 3.054941 3.898493 15 H 3.556233 3.218944 4.355359 3.869299 4.815796 16 H 3.558854 3.752916 4.332685 3.332172 3.994543 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379787 2.145010 0.000000 9 H 2.158535 3.095604 1.085557 0.000000 10 H 2.147146 2.483559 1.081921 1.811254 0.000000 11 C 3.054641 3.897938 2.892947 2.883945 3.667957 12 H 3.331465 3.993417 3.558416 3.753207 4.332001 13 H 3.869075 4.815355 3.556393 3.219795 4.355507 14 C 2.716987 3.437494 2.114688 2.332704 2.568775 15 H 3.384126 4.134191 2.369322 2.275227 2.568493 16 H 2.755572 3.141858 2.377109 2.985473 2.536120 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082792 1.818810 0.000000 14 C 1.381772 2.146875 2.149099 0.000000 15 H 2.149060 3.083631 2.493972 1.082795 0.000000 16 H 2.146883 2.486292 3.083639 1.083330 1.818806 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 -0.380758 -1.409963 0.509757 2 1 0 -0.064486 -1.040035 1.480089 3 1 0 -0.268051 -2.480496 0.401115 4 6 0 -1.260880 -0.704587 -0.284976 5 1 0 -1.847631 -1.221458 -1.043886 6 6 0 -1.259644 0.706507 -0.285120 7 1 0 -1.845300 1.224228 -1.044298 8 6 0 -0.378481 1.410555 0.509662 9 1 0 -0.063254 1.040346 1.480234 10 1 0 -0.263939 2.480871 0.400765 11 6 0 1.455875 -0.692005 -0.254224 12 1 0 1.291513 -1.243872 -1.171843 13 1 0 1.982813 -1.248808 0.510462 14 6 0 1.457112 0.689766 -0.253861 15 1 0 1.985060 1.245163 0.511155 16 1 0 1.293940 1.242418 -1.171225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991893 3.8661336 2.4556130 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268484 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865335 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153868 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153932 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 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268424 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280318 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 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 4.280354 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856135 Mulliken charges: 1 1 C -0.268484 2 H 0.149214 3 H 0.134665 4 C -0.153868 5 H 0.137502 6 C -0.153932 7 H 0.137506 8 C -0.268424 9 H 0.149203 10 H 0.134660 11 C -0.280318 12 H 0.143861 13 H 0.137454 14 C -0.280354 15 H 0.137449 16 H 0.143865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015395 4 C -0.016366 6 C -0.016426 8 C 0.015439 11 C 0.000997 14 C 0.000961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440470520027D+02 E-N=-2.461440345954D+02 KE=-2.102705519108D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C6H10|SR2815|20-Feb-2018|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,0.3882415524,1.4101270254,0.5056832752|H, 0.0819814843,1.040037542,1.4791603993|H,0.2739749871,2.4806135152,0.39 82214586|C,1.2605667801,0.7051517296,-0.2979503854|H,1.8393718338,1.22 22961272,-1.0627539855|C,1.2599410534,-0.7059429048,-0.298123848|H,1.8 380954046,-1.2233908624,-1.0632148186|C,0.3871846381,-1.4103925838,0.5 055293478|H,0.0816520497,-1.0403436854,1.4792577093|H,0.2720075341,-2. 4807548605,0.3977669255|C,-1.4557304379,0.6913920068,-0.2396614388|H,- 1.3009177339,1.2433530302,-1.1588838928|H,-1.975131508,1.2479483172,0. 5303422994|C,-1.456365539,-0.6903796881,-0.239327139|H,-1.9762916229,- 1.2460236407,0.5309848748|H,-1.3022624761,-1.2429380679,-1.1583137817| |Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=7.704e-009|RMSF= 1.278e-005|Dipole=-0.2085459,0.0000626,0.0602506|PG=C01 [X(C6H10)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 10:31:13 2018. 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Butadiene_Ethylene_TS_OptFreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3882415524,1.4101270254,0.5056832752 H,0,0.0819814843,1.040037542,1.4791603993 H,0,0.2739749871,2.4806135152,0.3982214586 C,0,1.2605667801,0.7051517296,-0.2979503854 H,0,1.8393718338,1.2222961272,-1.0627539855 C,0,1.2599410534,-0.7059429048,-0.298123848 H,0,1.8380954046,-1.2233908624,-1.0632148186 C,0,0.3871846381,-1.4103925838,0.5055293478 H,0,0.0816520497,-1.0403436854,1.4792577093 H,0,0.2720075341,-2.4807548605,0.3977669255 C,0,-1.4557304379,0.6913920068,-0.2396614388 H,0,-1.3009177339,1.2433530302,-1.1588838928 H,0,-1.975131508,1.2479483172,0.5303422994 C,0,-1.456365539,-0.6903796881,-0.239327139 H,0,-1.9762916229,-1.2460236407,0.5309848748 H,0,-1.3022624761,-1.2429380679,-1.1583137817 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3325 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.2749 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1147 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3327 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) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3655 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7682 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9613 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 102.0739 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 99.9238 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 81.3694 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1412 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7123 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3423 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.341 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7144 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1402 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7649 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9586 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9298 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3672 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.0611 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 90.0739 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 89.5953 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8876 calculate D2E/DX2 analytically ! ! A21 A(2,11,12) 117.0591 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.6037 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2091 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6489 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.9045 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.887 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 89.6163 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 90.0642 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.6211 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 73.47 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 117.0431 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.9006 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6495 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2082 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) 79.3429 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -122.7302 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -156.9826 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 33.4563 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.7042 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -170.2652 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 109.9421 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -59.6189 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 54.0872 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -60.1221 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) 176.9461 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -70.7686 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 175.0222 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) 52.0904 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,13) -123.3369 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.73 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0132 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0149 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.7581 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.4685 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.2653 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 59.6318 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.9722 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.706 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -109.9275 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -52.0498 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -174.9862 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 70.8055 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) -176.9002 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 60.1634 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -54.0449 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) -0.0249 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) 26.1521 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 101.9921 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -102.4838 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) -26.1954 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,9) -0.0183 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) 75.8216 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) -128.6543 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 102.4463 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 128.6234 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.5367 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0126 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -102.0177 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -75.8406 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0006 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5235 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 0.388242 1.410127 0.505683 2 1 0 0.081981 1.040038 1.479160 3 1 0 0.273975 2.480614 0.398221 4 6 0 1.260567 0.705152 -0.297950 5 1 0 1.839372 1.222296 -1.062754 6 6 0 1.259941 -0.705943 -0.298124 7 1 0 1.838095 -1.223391 -1.063215 8 6 0 0.387185 -1.410393 0.505529 9 1 0 0.081652 -1.040344 1.479258 10 1 0 0.272008 -2.480755 0.397767 11 6 0 -1.455730 0.691392 -0.239661 12 1 0 -1.300918 1.243353 -1.158884 13 1 0 -1.975132 1.247948 0.530342 14 6 0 -1.456366 -0.690380 -0.239327 15 1 0 -1.976292 -1.246024 0.530985 16 1 0 -1.302262 -1.242938 -1.158314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085550 0.000000 3 H 1.081918 1.811229 0.000000 4 C 1.379771 2.158549 2.147157 0.000000 5 H 2.145007 3.095637 2.483602 1.089669 0.000000 6 C 2.425638 2.755862 3.407516 1.411095 2.153719 7 H 3.391008 3.830237 4.278074 2.153705 2.445687 8 C 2.820520 2.654376 3.894131 2.425676 3.391078 9 H 2.654553 2.080381 3.688193 2.755914 3.830266 10 H 3.894113 3.688021 4.961369 3.407532 4.278123 11 C 2.114793 2.332479 2.569064 2.716957 3.437592 12 H 2.377363 2.985469 2.536864 2.755371 3.141831 13 H 2.369059 2.274906 2.568151 3.383850 4.133890 14 C 2.893051 2.883410 3.668207 3.054941 3.898493 15 H 3.556233 3.218944 4.355359 3.869299 4.815796 16 H 3.558854 3.752916 4.332685 3.332172 3.994543 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379787 2.145010 0.000000 9 H 2.158535 3.095604 1.085557 0.000000 10 H 2.147146 2.483559 1.081921 1.811254 0.000000 11 C 3.054641 3.897938 2.892947 2.883945 3.667957 12 H 3.331465 3.993417 3.558416 3.753207 4.332001 13 H 3.869075 4.815355 3.556393 3.219795 4.355507 14 C 2.716987 3.437494 2.114688 2.332704 2.568775 15 H 3.384126 4.134191 2.369322 2.275227 2.568493 16 H 2.755572 3.141858 2.377109 2.985473 2.536120 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082792 1.818810 0.000000 14 C 1.381772 2.146875 2.149099 0.000000 15 H 2.149060 3.083631 2.493972 1.082795 0.000000 16 H 2.146883 2.486292 3.083639 1.083330 1.818806 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 -0.380758 -1.409963 0.509757 2 1 0 -0.064486 -1.040035 1.480089 3 1 0 -0.268051 -2.480496 0.401115 4 6 0 -1.260880 -0.704587 -0.284976 5 1 0 -1.847631 -1.221458 -1.043886 6 6 0 -1.259644 0.706507 -0.285120 7 1 0 -1.845300 1.224228 -1.044298 8 6 0 -0.378481 1.410555 0.509662 9 1 0 -0.063254 1.040346 1.480234 10 1 0 -0.263939 2.480871 0.400765 11 6 0 1.455875 -0.692005 -0.254224 12 1 0 1.291513 -1.243872 -1.171843 13 1 0 1.982813 -1.248808 0.510462 14 6 0 1.457112 0.689766 -0.253861 15 1 0 1.985060 1.245163 0.511155 16 1 0 1.293940 1.242418 -1.171225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991893 3.8661336 2.4556130 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 144.0470520027 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Butadiene_Ethylene_TS_OptFreq_PM6.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) = 0.112860197707 A.U. after 2 cycles NFock= 1 Conv=0.28D-08 -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=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-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=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.14D-08 Max=2.75D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.01D-09 Max=6.33D-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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268484 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865335 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153867 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153932 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 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268424 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280318 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 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 4.280354 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856135 Mulliken charges: 1 1 C -0.268484 2 H 0.149214 3 H 0.134665 4 C -0.153867 5 H 0.137502 6 C -0.153932 7 H 0.137506 8 C -0.268424 9 H 0.149203 10 H 0.134660 11 C -0.280318 12 H 0.143861 13 H 0.137454 14 C -0.280354 15 H 0.137449 16 H 0.143865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015395 4 C -0.016366 6 C -0.016426 8 C 0.015439 11 C 0.000997 14 C 0.000961 APT charges: 1 1 C -0.219833 2 H 0.122228 3 H 0.154944 4 C -0.194274 5 H 0.154277 6 C -0.194454 7 H 0.154278 8 C -0.219699 9 H 0.122225 10 H 0.154936 11 C -0.303726 12 H 0.135700 13 H 0.150706 14 C -0.303815 15 H 0.150703 16 H 0.135728 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057339 4 C -0.039997 6 C -0.040176 8 C 0.057462 11 C -0.017320 14 C -0.017383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440470520027D+02 E-N=-2.461440345946D+02 KE=-2.102705519076D+01 Exact polarizability: 62.760 0.006 67.157 6.717 -0.006 33.557 Approx polarizability: 52.477 0.008 60.151 7.645 -0.006 24.970 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 --- -948.5689 -3.1876 -1.2960 -0.1460 -0.0061 2.2494 Low frequencies --- 4.9783 145.1015 200.5331 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5144281 4.9017036 3.6315358 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 -- -948.5689 145.1014 200.5331 Red. masses -- 6.8312 2.0456 4.7249 Frc consts -- 3.6215 0.0254 0.1119 IR Inten -- 15.7387 0.5781 2.1964 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 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 3 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 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 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 10 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 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 -0.29 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 0.01 -0.21 -0.09 15 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 16 1 0.19 -0.05 -0.08 0.20 0.21 0.30 -0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.3378 355.0739 406.8780 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6346 1.2542 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 -0.12 0.22 0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 3 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 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 -0.13 -0.22 0.14 0.02 -0.47 -0.07 -0.29 -0.02 0.13 10 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 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 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 16 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 7 8 9 A A A Frequencies -- 467.5098 592.4223 662.0132 Red. masses -- 3.6316 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5599 3.2316 5.9898 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 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 3 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 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 0.04 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 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 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 -0.08 -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 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 16 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9468 796.7939 863.1655 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7822 0.0022 9.0549 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 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 3 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 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 0.03 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 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 10 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 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 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 16 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 13 14 15 A A A Frequencies -- 898.0099 924.2160 927.0596 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8765 26.7948 0.8784 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 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 3 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 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 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 10 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -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 -0.09 -0.02 0.03 0.46 0.02 -0.13 13 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -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 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 16 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 16 17 18 A A A Frequencies -- 954.6883 973.5433 1035.6147 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4546 2.0751 0.7627 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 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 3 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.19 0.08 -0.27 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 -0.31 -0.23 -0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 10 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 11 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 13 1 0.21 0.02 -0.10 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 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 16 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8384 1092.3025 1092.6804 Red. masses -- 1.4826 1.2134 1.3314 Frc consts -- 0.9591 0.8530 0.9366 IR Inten -- 10.1521 111.4788 2.0310 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 -0.15 0.31 -0.10 0.34 0.05 -0.11 -0.32 -0.13 0.15 3 1 0.39 -0.05 0.28 0.26 0.04 -0.15 -0.32 -0.03 0.09 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 0.15 0.31 0.10 0.32 -0.05 -0.11 0.33 -0.14 -0.15 10 1 -0.39 -0.05 -0.28 0.25 -0.04 -0.15 0.33 -0.03 -0.10 11 6 0.03 0.00 -0.01 -0.05 -0.01 0.02 0.09 0.01 -0.02 12 1 -0.20 -0.04 0.05 0.37 0.08 -0.11 -0.34 -0.01 0.07 13 1 -0.13 -0.02 0.08 0.31 0.08 -0.16 -0.26 -0.09 0.13 14 6 -0.03 0.00 0.01 -0.04 0.01 0.02 -0.09 0.01 0.02 15 1 0.13 -0.02 -0.08 0.30 -0.07 -0.16 0.27 -0.09 -0.14 16 1 0.20 -0.04 -0.05 0.36 -0.08 -0.11 0.35 -0.01 -0.07 22 23 24 A A A Frequencies -- 1132.4265 1176.4512 1247.8484 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3242 3.2345 0.8774 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 0.07 0.04 -0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 3 1 0.03 0.00 -0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 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 -0.07 0.04 0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 10 1 -0.03 0.00 0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 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 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 16 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0772 1306.1314 1324.1643 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1910 0.3230 23.8748 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 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 3 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 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 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 10 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 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 -0.29 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 16 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2322 1388.7045 1443.9638 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6777 15.5368 1.3771 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 -0.15 0.44 -0.09 0.01 -0.32 0.01 -0.25 -0.08 0.09 3 1 -0.26 0.00 -0.42 0.25 0.06 0.41 -0.24 0.02 -0.05 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 0.07 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 0.15 0.44 0.09 0.01 0.32 0.01 -0.25 0.08 0.09 10 1 0.26 -0.01 0.42 0.25 -0.06 0.41 -0.24 -0.02 -0.05 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 -0.06 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 0.00 0.01 0.05 0.02 -0.08 0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 0.08 0.03 0.02 0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.8663 1609.6738 2704.6841 Red. masses -- 8.9515 7.0476 1.0872 Frc consts -- 13.6008 10.7589 4.6859 IR Inten -- 1.6019 0.1673 0.7440 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 0.13 0.20 -0.19 0.20 0.00 0.01 0.01 2 1 0.11 0.13 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 3 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 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 0.11 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.05 0.14 10 1 0.05 0.09 0.04 0.02 -0.16 0.09 -0.01 -0.08 0.00 11 6 0.01 0.39 0.00 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 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 16 1 0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7067 2711.7483 2735.8095 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4379 10.0213 86.9655 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 0.18 0.16 0.53 0.17 0.16 0.49 -0.01 -0.01 -0.03 3 1 -0.05 0.36 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 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 0.18 -0.16 0.53 -0.16 0.16 -0.49 -0.01 0.01 -0.03 10 1 -0.05 -0.36 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 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 0.02 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 -0.03 -0.03 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 16 1 0.00 0.02 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0799 2758.4297 2762.5913 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8968 90.7340 28.1226 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 0.04 0.03 0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 3 1 -0.02 0.16 0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 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 -0.04 0.03 -0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 10 1 0.02 0.16 -0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 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 0.01 0.02 0.19 0.20 0.28 -0.11 -0.12 -0.16 16 1 -0.01 0.02 -0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7507 2771.6701 2774.1309 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.1099 24.7801 140.9675 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 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 3 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 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 0.07 -0.07 0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 10 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 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 0.17 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 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 15 1 -0.07 -0.07 -0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 16 1 0.03 -0.10 0.16 0.04 -0.12 0.20 -0.07 0.22 -0.37 ------------------- - 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 -- 410.24404 466.80777 734.94529 X 0.99964 0.00036 0.02686 Y -0.00036 1.00000 -0.00002 Z -0.02686 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39919 3.86613 2.45561 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.0 (Joules/Mol) 81.09370 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.77 288.52 391.83 510.87 585.41 (Kelvin) 672.64 852.36 952.49 1025.77 1146.41 1241.90 1292.03 1329.74 1333.83 1373.58 1400.71 1490.02 1507.60 1571.58 1572.12 1629.31 1692.65 1795.37 1867.64 1879.23 1905.17 1911.03 1998.03 2077.54 2310.48 2315.96 3891.43 3897.22 3901.60 3936.21 3959.62 3968.76 3974.75 3976.42 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.616 1.908 2.735 Vibration 2 0.638 1.839 2.128 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 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128993D-45 -45.889434 -105.664326 Total V=0 0.356937D+14 13.552592 31.205995 Vib (Bot) 0.328628D-58 -58.483295 -134.662763 Vib (Bot) 1 0.139937D+01 0.145934 0.336025 Vib (Bot) 2 0.994124D+00 -0.002560 -0.005894 Vib (Bot) 3 0.708790D+00 -0.149482 -0.344195 Vib (Bot) 4 0.517890D+00 -0.285763 -0.657993 Vib (Bot) 5 0.435842D+00 -0.360671 -0.830475 Vib (Bot) 6 0.361549D+00 -0.441833 -1.017358 Vib (Bot) 7 0.254012D+00 -0.595146 -1.370374 Vib (V=0) 0.909348D+01 0.958730 2.207558 Vib (V=0) 1 0.198602D+01 0.297983 0.686132 Vib (V=0) 2 0.161278D+01 0.207575 0.477960 Vib (V=0) 3 0.136740D+01 0.135896 0.312912 Vib (V=0) 4 0.121987D+01 0.086313 0.198742 Vib (V=0) 5 0.116329D+01 0.065689 0.151255 Vib (V=0) 6 0.111702D+01 0.048062 0.110667 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134296D+06 5.128064 11.807804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021879 -0.000009888 -0.000005740 2 1 0.000015449 0.000002706 0.000012084 3 1 -0.000000946 -0.000002000 -0.000005241 4 6 -0.000019776 0.000028619 0.000011732 5 1 0.000000425 0.000001198 0.000000814 6 6 -0.000019360 -0.000035331 0.000014513 7 1 0.000003456 -0.000001765 0.000003384 8 6 0.000025741 0.000010770 -0.000011445 9 1 0.000004316 -0.000000622 0.000002695 10 1 0.000000561 0.000000720 -0.000000243 11 6 -0.000004794 -0.000029883 -0.000005617 12 1 -0.000006229 0.000002065 0.000000376 13 1 -0.000011220 -0.000002308 -0.000005751 14 6 -0.000000824 0.000037045 -0.000008071 15 1 -0.000001441 -0.000001313 -0.000002584 16 1 -0.000007237 -0.000000012 -0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037045 RMS 0.000012778 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030931 RMS 0.000005740 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 --- -0.09127 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06876 0.08286 0.09889 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39937 0.54360 Eigenvalues --- 0.55800 0.63930 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 0.56913 0.51739 0.21228 0.19266 -0.17148 A6 R8 R17 D3 R10 1 0.16756 0.15589 -0.15366 -0.15360 -0.13786 Angle between quadratic step and forces= 74.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022863 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R2 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R3 2.60739 -0.00002 0.00000 -0.00001 -0.00001 2.60738 R4 3.99638 0.00001 0.00000 -0.00012 -0.00012 3.99626 R5 4.40775 0.00001 0.00000 0.00064 0.00064 4.40839 R6 4.29895 0.00001 0.00000 0.00092 0.00092 4.29987 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.66658 0.00002 0.00000 0.00002 0.00002 2.66661 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.60742 -0.00003 0.00000 -0.00004 -0.00004 2.60738 R11 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R12 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R13 3.99618 0.00001 0.00000 0.00008 0.00008 3.99626 R14 4.40817 0.00001 0.00000 0.00021 0.00021 4.40839 R15 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R17 2.61117 -0.00003 0.00000 -0.00003 -0.00003 2.61114 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A2 2.12526 0.00000 0.00000 -0.00005 -0.00005 2.12521 A3 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11113 A4 1.78153 0.00000 0.00000 -0.00018 -0.00018 1.78134 A5 1.74400 0.00000 0.00000 0.00001 0.00001 1.74401 A6 1.42016 0.00000 0.00000 -0.00022 -0.00022 1.41994 A7 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A8 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A12 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A14 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A15 1.74410 0.00000 0.00000 -0.00009 -0.00009 1.74401 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.78130 0.00000 0.00000 0.00004 0.00004 1.78134 A18 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A19 1.56373 0.00000 0.00000 0.00027 0.00027 1.56401 A20 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A21 2.04307 0.00000 0.00000 -0.00010 -0.00010 2.04297 A22 1.72096 0.00000 0.00000 0.00017 0.00017 1.72113 A23 1.99333 0.00000 0.00000 -0.00008 -0.00008 1.99325 A24 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A25 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A26 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A27 1.56410 0.00000 0.00000 -0.00009 -0.00009 1.56401 A28 1.57192 0.00000 0.00000 0.00017 0.00017 1.57209 A29 1.72126 0.00000 0.00000 -0.00013 -0.00013 1.72113 A30 1.28229 0.00000 0.00000 0.00006 0.00006 1.28235 A31 2.04279 0.00000 0.00000 0.00018 0.00018 2.04296 A32 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A33 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A34 1.99331 0.00000 0.00000 -0.00006 -0.00006 1.99325 D1 1.38479 0.00000 0.00000 0.00014 0.00014 1.38493 D2 -2.14205 0.00000 0.00000 -0.00009 -0.00009 -2.14214 D3 -2.73986 0.00000 0.00000 0.00033 0.00033 -2.73953 D4 0.58392 0.00000 0.00000 0.00033 0.00033 0.58425 D5 -0.01229 0.00000 0.00000 0.00010 0.00010 -0.01219 D6 -2.97169 0.00000 0.00000 0.00009 0.00009 -2.97159 D7 1.91885 0.00000 0.00000 -0.00014 -0.00014 1.91871 D8 -1.04055 0.00000 0.00000 -0.00014 -0.00014 -1.04069 D9 0.94400 0.00000 0.00000 -0.00046 -0.00046 0.94354 D10 -1.04933 0.00000 0.00000 -0.00038 -0.00038 -1.04971 D11 3.08829 0.00000 0.00000 -0.00044 -0.00044 3.08785 D12 -1.23514 0.00000 0.00000 -0.00035 -0.00035 -1.23549 D13 3.05471 0.00000 0.00000 -0.00027 -0.00027 3.05445 D14 0.90915 0.00000 0.00000 -0.00033 -0.00033 0.90882 D15 -2.15263 0.00000 0.00000 -0.00040 -0.00040 -2.15304 D16 2.96235 0.00000 0.00000 0.00027 0.00027 2.96261 D17 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D18 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D19 -2.96284 0.00000 0.00000 0.00022 0.00022 -2.96261 D20 -0.58414 0.00000 0.00000 -0.00011 -0.00011 -0.58425 D21 2.97169 0.00000 0.00000 -0.00010 -0.00010 2.97159 D22 1.04077 0.00000 0.00000 -0.00008 -0.00008 1.04069 D23 2.73968 0.00000 0.00000 -0.00015 -0.00015 2.73953 D24 0.01232 0.00000 0.00000 -0.00013 -0.00013 0.01219 D25 -1.91860 0.00000 0.00000 -0.00012 -0.00012 -1.91871 D26 -0.90844 0.00000 0.00000 -0.00038 -0.00038 -0.90882 D27 -3.05408 0.00000 0.00000 -0.00036 -0.00036 -3.05444 D28 1.23579 0.00000 0.00000 -0.00030 -0.00030 1.23549 D29 -3.08749 0.00000 0.00000 -0.00036 -0.00036 -3.08785 D30 1.05005 0.00000 0.00000 -0.00034 -0.00034 1.04971 D31 -0.94326 0.00000 0.00000 -0.00028 -0.00028 -0.94354 D32 -0.00044 0.00000 0.00000 0.00043 0.00043 0.00000 D33 0.45644 0.00000 0.00000 0.00034 0.00034 0.45678 D34 1.78010 0.00000 0.00000 0.00033 0.00033 1.78043 D35 -1.78868 0.00000 0.00000 0.00021 0.00021 -1.78847 D36 -0.45720 0.00000 0.00000 0.00042 0.00042 -0.45678 D37 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D38 1.32334 0.00000 0.00000 0.00031 0.00031 1.32365 D39 -2.24544 0.00000 0.00000 0.00019 0.00019 -2.24525 D40 1.78803 0.00000 0.00000 0.00044 0.00044 1.78847 D41 2.24490 0.00000 0.00000 0.00034 0.00034 2.24525 D42 -2.71463 0.00000 0.00000 0.00034 0.00034 -2.71429 D43 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D44 -1.78054 0.00000 0.00000 0.00012 0.00012 -1.78043 D45 -1.32367 0.00000 0.00000 0.00002 0.00002 -1.32365 D46 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D47 2.71440 0.00000 0.00000 -0.00011 -0.00011 2.71429 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-1.802874D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3325 -DE/DX = 0.0 ! ! R6 R(2,13) 2.2749 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1147 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3327 -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) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3655 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7682 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9613 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.0739 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.9238 -DE/DX = 0.0 ! ! A6 A(1,2,13) 81.3694 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1412 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7123 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3423 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.341 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7144 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1402 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7649 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9586 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9298 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3672 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0611 -DE/DX = 0.0 ! ! A18 A(1,11,12) 90.0739 -DE/DX = 0.0 ! ! A19 A(1,11,13) 89.5953 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8876 -DE/DX = 0.0 ! ! A21 A(2,11,12) 117.0591 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6037 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2091 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6489 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9045 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.887 -DE/DX = 0.0 ! ! A27 A(8,14,15) 89.6163 -DE/DX = 0.0 ! ! A28 A(8,14,16) 90.0642 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6211 -DE/DX = 0.0 ! ! A30 A(9,14,15) 73.47 -DE/DX = 0.0 ! ! A31 A(9,14,16) 117.0431 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9006 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6495 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2082 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) 79.3429 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -122.7302 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -156.9826 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 33.4563 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.7042 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -170.2652 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 109.9421 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -59.6189 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 54.0872 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -60.1221 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) 176.9461 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -70.7686 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 175.0222 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) 52.0904 -DE/DX = 0.0 ! ! D15 D(1,2,11,13) -123.3369 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.73 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0132 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0149 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.7581 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.4685 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2653 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 59.6318 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9722 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.706 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.9275 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -52.0498 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -174.9862 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 70.8055 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) -176.9002 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 60.1634 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -54.0449 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) -0.0249 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) 26.1521 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 101.9921 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -102.4838 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) -26.1954 -DE/DX = 0.0 ! ! D37 D(2,11,14,9) -0.0183 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) 75.8216 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) -128.6543 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 102.4463 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 128.6234 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5367 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0126 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.0177 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -75.8406 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0006 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C6H10|SR2815|20-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.3882415524,1.4101270254,0.5056832752|H,0.0819 814843,1.040037542,1.4791603993|H,0.2739749871,2.4806135152,0.39822145 86|C,1.2605667801,0.7051517296,-0.2979503854|H,1.8393718338,1.22229612 72,-1.0627539855|C,1.2599410534,-0.7059429048,-0.298123848|H,1.8380954 046,-1.2233908624,-1.0632148186|C,0.3871846381,-1.4103925838,0.5055293 478|H,0.0816520497,-1.0403436854,1.4792577093|H,0.2720075341,-2.480754 8605,0.3977669255|C,-1.4557304379,0.6913920068,-0.2396614388|H,-1.3009 177339,1.2433530302,-1.1588838928|H,-1.975131508,1.2479483172,0.530342 2994|C,-1.456365539,-0.6903796881,-0.239327139|H,-1.9762916229,-1.2460 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 10:31:17 2018.