Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6060. 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 31-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\Transitionstateexcercise1PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.75328 1.4087 -3.3561 H 1.33011 0.49383 -3.3736 H 1.35118 2.2894 -3.54821 C -0.55288 1.4467 -3.12304 H -1.1297 2.36157 -3.10554 H -1.15078 0.56601 -2.93093 C -1.46265 0.71954 -4.79636 H -0.99695 1.68613 -4.92938 H -2.5204 0.78062 -4.5864 C -0.80117 -0.43444 -4.89016 H -1.27266 -1.41336 -4.76469 C 0.63768 -0.43465 -5.19501 H 1.12484 -1.41265 -5.2452 C 1.28067 0.71916 -5.37758 H 2.33744 0.78083 -5.59226 H 0.79949 1.68553 -5.31891 Add virtual bond connecting atoms C7 and H6 Dist= 3.59D+00. Add virtual bond connecting atoms H8 and C4 Dist= 3.54D+00. Add virtual bond connecting atoms H8 and H5 Dist= 3.68D+00. Add virtual bond connecting atoms C14 and H2 Dist= 3.81D+00. Add virtual bond connecting atoms H16 and C1 Dist= 3.75D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3273 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.9828 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.0172 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.8755 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.9494 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.8975 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0811 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0801 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3334 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0938 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4708 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0938 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3334 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0801 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0168 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4918 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 95.143 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 123.4914 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 72.3999 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 101.1135 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 84.7519 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 123.4918 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 123.4914 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 93.8727 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 113.0168 calculate D2E/DX2 analytically ! ! A12 A(6,4,8) 98.2861 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 81.3947 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 97.0365 calculate D2E/DX2 analytically ! ! A15 A(6,7,9) 88.5348 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 85.2736 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 113.2781 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 123.4625 calculate D2E/DX2 analytically ! ! A19 A(9,7,10) 123.258 calculate D2E/DX2 analytically ! ! A20 A(4,8,7) 82.493 calculate D2E/DX2 analytically ! ! A21 A(5,8,7) 99.5162 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 123.5487 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 120.0 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 116.4463 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 116.4463 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 120.0 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 123.5487 calculate D2E/DX2 analytically ! ! A28 A(2,14,12) 77.2407 calculate D2E/DX2 analytically ! ! A29 A(2,14,15) 100.3612 calculate D2E/DX2 analytically ! ! A30 A(2,14,16) 93.2583 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 123.2581 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 123.4624 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.2782 calculate D2E/DX2 analytically ! ! A34 A(1,16,14) 86.52 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,14) -76.2355 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 103.7645 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,14) -3.1902 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -102.5913 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,8) 77.4087 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,5) -76.1417 calculate D2E/DX2 analytically ! ! D11 D(16,1,4,6) 103.8583 calculate D2E/DX2 analytically ! ! D12 D(16,1,4,8) 1.267 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,14) 5.946 calculate D2E/DX2 analytically ! ! D14 D(3,1,16,14) 118.4849 calculate D2E/DX2 analytically ! ! D15 D(4,1,16,14) -119.6676 calculate D2E/DX2 analytically ! ! D16 D(1,2,14,12) -117.755 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,15) 120.225 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,16) 5.8438 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) -95.1488 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,7) 84.8512 calculate D2E/DX2 analytically ! ! D21 D(8,4,6,7) 5.1164 calculate D2E/DX2 analytically ! ! D22 D(1,4,8,7) 115.6839 calculate D2E/DX2 analytically ! ! D23 D(6,4,8,7) -8.9804 calculate D2E/DX2 analytically ! ! D24 D(4,6,7,8) -8.8732 calculate D2E/DX2 analytically ! ! D25 D(4,6,7,9) -122.1496 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,10) 114.3065 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,4) 5.09 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,5) -23.034 calculate D2E/DX2 analytically ! ! D29 D(9,7,8,4) 96.5257 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,5) 68.4017 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,4) -83.8822 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,5) -112.0062 calculate D2E/DX2 analytically ! ! D33 D(6,7,10,11) 85.2483 calculate D2E/DX2 analytically ! ! D34 D(6,7,10,12) -95.596 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,11) -179.433 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,12) -0.2773 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,11) 0.1189 calculate D2E/DX2 analytically ! ! D38 D(9,7,10,12) 179.2746 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,13) 179.214 calculate D2E/DX2 analytically ! ! D40 D(7,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,13) -1.5719 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,14) 179.2141 calculate D2E/DX2 analytically ! ! D43 D(10,12,14,2) 85.1447 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,15) 179.2744 calculate D2E/DX2 analytically ! ! D45 D(10,12,14,16) -0.2774 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,2) -94.0109 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,15) 0.1188 calculate D2E/DX2 analytically ! ! D48 D(13,12,14,16) -179.433 calculate D2E/DX2 analytically ! ! D49 D(2,14,16,1) -3.1766 calculate D2E/DX2 analytically ! ! D50 D(12,14,16,1) 73.6711 calculate D2E/DX2 analytically ! ! D51 D(15,14,16,1) -105.9209 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 0.753283 1.408703 -3.356100 2 1 0 1.330105 0.493834 -3.373600 3 1 0 1.351182 2.289400 -3.548207 4 6 0 -0.552879 1.446704 -3.123039 5 1 0 -1.129702 2.361573 -3.105538 6 1 0 -1.150779 0.566008 -2.930931 7 6 0 -1.462647 0.719541 -4.796360 8 1 0 -0.996947 1.686126 -4.929383 9 1 0 -2.520400 0.780615 -4.586402 10 6 0 -0.801168 -0.434444 -4.890164 11 1 0 -1.272655 -1.413365 -4.764695 12 6 0 0.637677 -0.434646 -5.195009 13 1 0 1.124837 -1.412646 -5.245205 14 6 0 1.280672 0.719156 -5.377581 15 1 0 2.337443 0.780833 -5.592259 16 1 0 0.799490 1.685530 -5.318908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081673 0.000000 3 H 1.081672 1.804158 0.000000 4 C 1.327336 2.125176 2.125171 0.000000 5 H 2.125176 3.100154 2.521101 1.081673 0.000000 6 H 2.125171 2.521101 3.100148 1.081672 1.804158 7 C 2.731234 3.142396 3.455427 2.038737 2.380337 8 H 2.369702 3.042563 2.790215 1.875473 1.949427 9 H 3.553187 4.047162 4.282923 2.540914 2.574185 10 C 2.857773 2.775607 3.721933 2.592894 3.333247 11 H 3.748684 3.513818 4.698386 3.375368 4.125942 12 C 2.606317 2.158486 3.262127 3.041375 3.912590 13 H 3.415668 2.679497 4.078747 3.936268 4.889361 14 C 2.200000 2.017213 2.411896 2.995696 3.697244 15 H 2.811439 2.453475 2.725185 3.859326 4.550122 16 H 1.982773 2.342203 1.950489 2.589939 3.012943 6 7 8 9 10 6 H 0.000000 7 C 1.897540 0.000000 8 H 2.296114 1.081137 0.000000 9 H 2.159283 1.080118 1.805130 0.000000 10 C 2.227493 1.333429 2.129949 2.127063 0.000000 11 H 2.701011 2.141585 3.116084 2.530258 1.093768 12 C 3.053838 2.429491 2.690767 3.438126 1.470784 13 H 3.801232 3.382715 3.768833 4.304901 2.189162 14 C 3.452753 2.804214 2.514649 3.883026 2.429492 15 H 4.392778 3.883026 3.518113 4.960886 3.438127 16 H 3.280139 2.514648 1.838183 3.518112 2.690766 11 12 13 14 15 11 H 0.000000 12 C 2.189162 0.000000 13 H 2.445171 1.093769 0.000000 14 C 3.382714 1.333430 2.141586 0.000000 15 H 4.304901 2.127064 2.530259 1.080118 0.000000 16 H 3.768831 2.129949 3.116084 1.081136 1.805130 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 -0.611245 -1.373958 -0.349038 2 1 0 0.207294 -1.342940 -1.055472 3 1 0 -0.583185 -2.244131 0.292855 4 6 0 -1.552571 -0.440912 -0.277273 5 1 0 -2.371110 -0.471929 0.429160 6 1 0 -1.580630 0.429261 -0.919166 7 6 0 -0.681431 1.199256 0.563806 8 1 0 -0.812431 0.369003 1.243790 9 1 0 -1.472348 1.932089 0.627535 10 6 0 0.356438 1.313695 -0.265510 11 1 0 0.494970 2.157420 -0.947614 12 6 0 1.402215 0.279630 -0.281851 13 1 0 2.219869 0.424947 -0.993648 14 6 0 1.312459 -0.772304 0.532651 15 1 0 2.043397 -1.567177 0.556355 16 1 0 0.498982 -0.918983 1.229499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6373126 4.0176094 2.5725020 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 146.6367114522 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=895192. 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) = 0.162598287909 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0077 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=2.94D-01 Max=3.06D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.08D-02 Max=2.15D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.86D-03 Max=5.37D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.26D-03 Max=8.21D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.58D-04 Max=8.37D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.50D-05 Max=1.54D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.16D-06 Max=3.75D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=8.26D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.21D-07 Max=1.11D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=2.00D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.81D-09 Max=1.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 47.32 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 -- -1.11043 -0.96561 -0.94735 -0.80451 -0.75875 Alpha occ. eigenvalues -- -0.65837 -0.62810 -0.60299 -0.55322 -0.52468 Alpha occ. eigenvalues -- -0.50997 -0.46525 -0.45114 -0.43276 -0.42772 Alpha occ. eigenvalues -- -0.34271 -0.32879 Alpha virt. eigenvalues -- 0.01591 0.04299 0.08927 0.16533 0.19179 Alpha virt. eigenvalues -- 0.20584 0.21406 0.21507 0.21821 0.22002 Alpha virt. eigenvalues -- 0.22498 0.23140 0.23485 0.23834 0.24420 Alpha virt. eigenvalues -- 0.24683 0.24834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.319255 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.833047 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860692 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.310340 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862093 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830676 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.285354 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825365 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858139 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.168769 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857930 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.121104 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.861319 0.000000 0.000000 0.000000 14 C 0.000000 4.319019 0.000000 0.000000 15 H 0.000000 0.000000 0.855268 0.000000 16 H 0.000000 0.000000 0.000000 0.831629 Mulliken charges: 1 1 C -0.319255 2 H 0.166953 3 H 0.139308 4 C -0.310340 5 H 0.137907 6 H 0.169324 7 C -0.285354 8 H 0.174635 9 H 0.141861 10 C -0.168769 11 H 0.142070 12 C -0.121104 13 H 0.138681 14 C -0.319019 15 H 0.144732 16 H 0.168371 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012995 4 C -0.003109 7 C 0.031141 10 C -0.026699 12 C 0.017577 14 C -0.005915 APT charges: 1 1 C -0.326708 2 H 0.165981 3 H 0.169931 4 C -0.324771 5 H 0.168004 6 H 0.165866 7 C -0.265750 8 H 0.149966 9 H 0.179928 10 C -0.239695 11 H 0.167964 12 C -0.135164 13 H 0.157236 14 C -0.372310 15 H 0.184392 16 H 0.155151 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009204 4 C 0.009100 7 C 0.064145 10 C -0.071732 12 C 0.022072 14 C -0.032767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1302 Y= 0.0266 Z= 0.2733 Tot= 0.3039 N-N= 1.466367114522D+02 E-N=-2.507962893126D+02 KE=-2.112720503852D+01 Exact polarizability: 55.995 -8.815 55.604 -10.361 -9.965 30.365 Approx polarizability: 44.837 -8.707 45.160 -10.324 -9.617 23.979 Calling FoFJK, ICntrl= 100127 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 0.029478694 0.014291776 0.035740652 2 1 0.005994289 0.000371612 0.026629399 3 1 0.001195792 0.003420031 0.006633946 4 6 -0.007944364 0.015965525 0.042599178 5 1 0.001157525 0.004902080 0.007240446 6 1 0.000850580 -0.001216256 0.034292714 7 6 -0.034692785 -0.001033958 -0.028457585 8 1 -0.008013262 0.009559228 -0.030759779 9 1 -0.004035884 -0.000941582 -0.002827567 10 6 0.018989818 -0.033645805 -0.028094256 11 1 0.000770629 0.003337913 0.000209159 12 6 -0.024511327 -0.026532072 -0.013148623 13 1 -0.000624834 0.003016280 -0.000410354 14 6 0.021217206 0.001589043 -0.028004793 15 1 0.001151432 0.000000741 -0.000811200 16 1 -0.000983508 0.006915445 -0.020831337 ------------------------------------------------------------------- Cartesian Forces: Max 0.042599178 RMS 0.017786805 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043203406 RMS 0.011261061 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 --- 0.00400 0.00752 0.00894 0.01093 0.01383 Eigenvalues --- 0.01486 0.01635 0.01705 0.01822 0.01989 Eigenvalues --- 0.02118 0.02312 0.02599 0.02838 0.03509 Eigenvalues --- 0.04356 0.04803 0.05103 0.05478 0.06548 Eigenvalues --- 0.07127 0.07902 0.08591 0.08881 0.10472 Eigenvalues --- 0.10903 0.11350 0.13936 0.20980 0.21976 Eigenvalues --- 0.22921 0.24744 0.25681 0.26309 0.27359 Eigenvalues --- 0.27752 0.27947 0.28161 0.36371 0.68999 Eigenvalues --- 0.69795 0.80244 Eigenvectors required to have negative eigenvalues: D36 D45 D50 A34 A30 1 -0.27772 0.26725 -0.24477 0.22055 -0.21890 D6 D4 D8 A3 D11 1 0.19390 0.19314 -0.18805 -0.18246 -0.18122 RFO step: Lambda0=1.091600781D-02 Lambda=-6.07834511D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.03467903 RMS(Int)= 0.00166423 Iteration 2 RMS(Cart)= 0.00154438 RMS(Int)= 0.00095354 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00095354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04407 0.00960 0.00000 -0.00417 -0.00409 2.03997 R2 2.04406 0.00227 0.00000 0.00104 0.00104 2.04510 R3 2.50830 0.03319 0.00000 0.01979 0.01980 2.52810 R4 3.74690 0.02588 0.00000 0.10467 0.10542 3.85231 R5 3.81198 0.04036 0.00000 0.08236 0.08161 3.89359 R6 2.04407 -0.00241 0.00000 0.00069 0.00058 2.04464 R7 2.04406 0.01557 0.00000 -0.00179 -0.00159 2.04247 R8 3.54413 0.02910 0.00000 0.08813 0.08834 3.63247 R9 3.68388 0.01577 0.00000 0.05685 0.05670 3.74058 R10 3.58583 0.04320 0.00000 0.10332 0.10344 3.68927 R11 2.04305 0.01988 0.00000 0.00571 0.00541 2.04846 R12 2.04113 0.00335 0.00000 0.00081 0.00081 2.04193 R13 2.51982 0.03636 0.00000 0.01886 0.01885 2.53866 R14 2.06692 -0.00330 0.00000 -0.00398 -0.00398 2.06294 R15 2.77938 -0.00205 0.00000 -0.02165 -0.02165 2.75772 R16 2.06692 -0.00296 0.00000 -0.00310 -0.00310 2.06382 R17 2.51982 0.03020 0.00000 0.01763 0.01764 2.53746 R18 2.04113 0.00129 0.00000 -0.00171 -0.00171 2.03942 R19 2.04305 0.01297 0.00000 0.00169 0.00155 2.04460 A1 1.97252 0.00081 0.00000 0.00744 0.00550 1.97802 A2 2.15534 -0.00439 0.00000 0.00008 -0.00011 2.15523 A3 1.66056 -0.00579 0.00000 0.06616 0.06644 1.72700 A4 2.15533 0.00358 0.00000 -0.00752 -0.00729 2.14804 A5 1.26362 0.00434 0.00000 0.03264 0.03272 1.29634 A6 1.76476 0.00037 0.00000 -0.03745 -0.03767 1.72709 A7 1.47920 0.00664 0.00000 -0.06291 -0.06385 1.41535 A8 2.15534 0.00218 0.00000 -0.01218 -0.01235 2.14299 A9 2.15533 -0.00306 0.00000 -0.00121 -0.00333 2.15200 A10 1.63839 0.00777 0.00000 0.01445 0.01451 1.65290 A11 1.97252 0.00088 0.00000 0.01340 0.01329 1.98580 A12 1.71542 -0.00743 0.00000 0.05758 0.05766 1.77308 A13 1.42060 0.00877 0.00000 -0.05322 -0.05337 1.36723 A14 1.69361 -0.01607 0.00000 0.04621 0.04609 1.73969 A15 1.54522 0.00347 0.00000 -0.00106 -0.00131 1.54391 A16 1.48831 0.01568 0.00000 0.03218 0.03311 1.52142 A17 1.97708 0.00035 0.00000 0.01224 0.01156 1.98863 A18 2.15483 -0.00122 0.00000 -0.00898 -0.01155 2.14327 A19 2.15126 0.00084 0.00000 -0.00384 -0.00423 2.14703 A20 1.43978 0.01421 0.00000 -0.04839 -0.04836 1.39142 A21 1.73688 0.01292 0.00000 -0.05143 -0.05131 1.68557 A22 2.15633 -0.00417 0.00000 -0.00864 -0.00829 2.14804 A23 2.09440 0.00654 0.00000 0.00210 0.00017 2.09456 A24 2.03237 -0.00230 0.00000 0.00720 0.00750 2.03987 A25 2.03237 -0.00304 0.00000 0.00651 0.00678 2.03915 A26 2.09440 0.00783 0.00000 0.00374 0.00179 2.09619 A27 2.15633 -0.00484 0.00000 -0.01094 -0.01067 2.14566 A28 1.34810 0.02018 0.00000 0.05532 0.05715 1.40525 A29 1.75163 -0.00133 0.00000 -0.07815 -0.07908 1.67255 A30 1.62766 -0.01382 0.00000 0.07443 0.07583 1.70349 A31 2.15126 0.00109 0.00000 0.00121 0.00182 2.15308 A32 2.15483 -0.00180 0.00000 -0.02221 -0.02688 2.12794 A33 1.97708 0.00076 0.00000 0.02145 0.02331 2.00039 A34 1.51006 0.01267 0.00000 -0.07577 -0.07673 1.43333 D1 -1.33056 -0.00374 0.00000 -0.05308 -0.05365 -1.38421 D2 1.81103 -0.00647 0.00000 0.01106 0.01086 1.82190 D3 -0.05568 -0.00146 0.00000 0.00970 0.00930 -0.04638 D4 3.14159 0.00614 0.00000 -0.07004 -0.06988 3.07171 D5 0.00000 0.00185 0.00000 0.00947 0.00919 0.00919 D6 -1.79056 0.00619 0.00000 -0.07045 -0.07075 -1.86131 D7 0.00000 0.00313 0.00000 0.00074 0.00082 0.00082 D8 -3.14159 -0.00116 0.00000 0.08025 0.07989 -3.06170 D9 1.35104 0.00318 0.00000 0.00033 -0.00005 1.35098 D10 -1.32892 -0.00246 0.00000 -0.01441 -0.01431 -1.34324 D11 1.81267 -0.00674 0.00000 0.06509 0.06476 1.87743 D12 0.02211 -0.00241 0.00000 -0.01483 -0.01519 0.00693 D13 0.10378 0.00316 0.00000 -0.01609 -0.01560 0.08818 D14 2.06795 0.00563 0.00000 -0.02965 -0.02761 2.04034 D15 -2.08859 0.00945 0.00000 -0.02701 -0.02537 -2.11397 D16 -2.05521 0.00299 0.00000 0.02958 0.02643 -2.02878 D17 2.09832 0.00017 0.00000 0.01230 0.01081 2.10913 D18 0.10199 0.00271 0.00000 -0.01522 -0.01482 0.08717 D19 -1.66066 -0.00182 0.00000 -0.06519 -0.06503 -1.72569 D20 1.48093 -0.00571 0.00000 0.00685 0.00760 1.48853 D21 0.08930 0.00171 0.00000 -0.00752 -0.00710 0.08220 D22 2.01907 -0.00605 0.00000 0.02196 0.02179 2.04085 D23 -0.15674 -0.00329 0.00000 0.00943 0.00902 -0.14772 D24 -0.15487 -0.00260 0.00000 0.01009 0.00967 -0.14520 D25 -2.13191 -0.00297 0.00000 -0.00329 -0.00348 -2.13539 D26 1.99502 -0.00207 0.00000 0.00321 0.00313 1.99815 D27 0.08884 0.00138 0.00000 -0.00820 -0.00777 0.08106 D28 -0.40202 0.00531 0.00000 0.00339 0.00309 -0.39892 D29 1.68469 -0.00173 0.00000 0.01232 0.01306 1.69775 D30 1.19384 0.00220 0.00000 0.02391 0.02392 1.21776 D31 -1.46402 -0.00677 0.00000 -0.07638 -0.07606 -1.54008 D32 -1.95488 -0.00283 0.00000 -0.06479 -0.06519 -2.02007 D33 1.48786 0.01014 0.00000 -0.00241 -0.00196 1.48590 D34 -1.66847 0.01630 0.00000 0.05419 0.05446 -1.61401 D35 -3.13170 0.00118 0.00000 0.07429 0.07439 -3.05731 D36 -0.00484 0.00734 0.00000 0.13090 0.13081 0.12597 D37 0.00207 -0.00435 0.00000 -0.02308 -0.02271 -0.02064 D38 3.12893 0.00181 0.00000 0.03353 0.03370 -3.12055 D39 3.12787 -0.00344 0.00000 -0.07536 -0.07549 3.05238 D40 0.00000 0.00037 0.00000 -0.02079 -0.02029 -0.02029 D41 -0.02743 0.00228 0.00000 -0.02280 -0.02262 -0.05005 D42 3.12788 0.00609 0.00000 0.03178 0.03259 -3.12272 D43 1.48606 -0.00930 0.00000 0.00947 0.00872 1.49477 D44 3.12893 0.00184 0.00000 -0.04977 -0.05006 3.07887 D45 -0.00484 -0.00654 0.00000 -0.12606 -0.12517 -0.13001 D46 -1.64080 -0.00523 0.00000 0.06795 0.06727 -1.57353 D47 0.00207 0.00591 0.00000 0.00870 0.00849 0.01056 D48 -3.13170 -0.00247 0.00000 -0.06758 -0.06662 3.08487 D49 -0.05544 -0.00134 0.00000 0.00998 0.00944 -0.04600 D50 1.28580 0.01391 0.00000 0.12818 0.12604 1.41184 D51 -1.84867 0.00628 0.00000 0.05879 0.05711 -1.79156 Item Value Threshold Converged? Maximum Force 0.043203 0.000450 NO RMS Force 0.011261 0.000300 NO Maximum Displacement 0.152045 0.001800 NO RMS Displacement 0.035129 0.001200 NO Predicted change in Energy=-1.410043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777588 1.414623 -3.358185 2 1 0 1.372253 0.514994 -3.309421 3 1 0 1.362628 2.305485 -3.546054 4 6 0 -0.540680 1.441181 -3.131902 5 1 0 -1.115019 2.358082 -3.121783 6 1 0 -1.116201 0.563584 -2.873467 7 6 0 -1.471774 0.719413 -4.786758 8 1 0 -1.012944 1.682413 -4.979523 9 1 0 -2.526121 0.774252 -4.556709 10 6 0 -0.814590 -0.442742 -4.935884 11 1 0 -1.292681 -1.416959 -4.817325 12 6 0 0.616694 -0.440544 -5.220575 13 1 0 1.115663 -1.411673 -5.246671 14 6 0 1.274426 0.722118 -5.357045 15 1 0 2.340557 0.786263 -5.511800 16 1 0 0.757709 1.672431 -5.380276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079507 0.000000 3 H 1.082221 1.806086 0.000000 4 C 1.337812 2.132756 2.130991 0.000000 5 H 2.127901 3.101403 2.514261 1.081977 0.000000 6 H 2.132055 2.526820 3.103415 1.080829 1.811598 7 C 2.753865 3.211355 3.476896 2.031363 2.363188 8 H 2.430320 3.137080 2.843658 1.922219 1.979430 9 H 3.572258 4.101251 4.299821 2.533149 2.561004 10 C 2.911009 2.888758 3.771559 2.622698 3.350498 11 H 3.799074 3.620510 4.745881 3.402224 4.142145 12 C 2.633634 2.266370 3.301683 3.040224 3.903340 13 H 3.415937 2.744235 4.095162 3.918482 4.868485 14 C 2.172983 2.060397 2.407181 2.960224 3.658172 15 H 2.734185 2.421090 2.669932 3.793990 4.485956 16 H 2.038557 2.450667 2.032500 2.606621 3.012975 6 7 8 9 10 6 H 0.000000 7 C 1.952280 0.000000 8 H 2.387029 1.083998 0.000000 9 H 2.205801 1.080545 1.814726 0.000000 10 C 2.314568 1.343403 2.134838 2.134054 0.000000 11 H 2.780698 2.144083 3.116195 2.527984 1.091663 12 C 3.085468 2.428044 2.687150 3.434201 1.459325 13 H 3.809850 3.383471 3.765064 4.303128 2.182039 14 C 3.450854 2.804790 2.509333 3.884252 2.428634 15 H 4.354258 3.881240 3.511748 4.959526 3.434689 16 H 3.320418 2.496217 1.815465 3.502645 2.672745 11 12 13 14 15 11 H 0.000000 12 C 2.182135 0.000000 13 H 2.446322 1.092128 0.000000 14 C 3.384818 1.342765 2.142534 0.000000 15 H 4.305451 2.135784 2.530135 1.079212 0.000000 16 H 3.750380 2.123689 3.107681 1.081958 1.818791 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 -0.726967 -1.342465 -0.334821 2 1 0 0.048349 -1.434740 -1.080277 3 1 0 -0.793048 -2.199120 0.323189 4 6 0 -1.574866 -0.309357 -0.275708 5 1 0 -2.387469 -0.258397 0.436862 6 1 0 -1.557080 0.513732 -0.975993 7 6 0 -0.583514 1.264648 0.540481 8 1 0 -0.751986 0.481640 1.270940 9 1 0 -1.312169 2.061745 0.576177 10 6 0 0.498289 1.296930 -0.255378 11 1 0 0.711221 2.121730 -0.938088 12 6 0 1.427094 0.171443 -0.270541 13 1 0 2.240865 0.213556 -0.997691 14 6 0 1.215064 -0.887513 0.527378 15 1 0 1.835053 -1.770823 0.518601 16 1 0 0.435663 -0.891442 1.277812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5778335 4.0354733 2.5520887 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 146.2863339359 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: "\\icnas3.cc.ic.ac.uk\ja1915\Transitionstateexcercise1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998998 0.004144 0.001850 0.044522 Ang= 5.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.148371140999 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0070 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=3.11D-01 Max=3.29D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.18D-02 Max=2.49D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.93D-03 Max=5.46D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.37D-03 Max=8.79D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.13D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.18D-05 Max=3.91D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=8.53D-06 Max=7.13D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.28D-06 Max=9.63D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=1.84D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.58D-08 Max=9.47D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.43D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 48.64 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. Calling FoFJK, ICntrl= 100127 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 0.021800276 0.012159683 0.030041841 2 1 0.004640290 -0.000225046 0.021460871 3 1 0.000492972 0.002643396 0.005094580 4 6 -0.002713606 0.011840695 0.035532468 5 1 0.000792711 0.004075838 0.006197527 6 1 0.001533197 -0.000761537 0.027873177 7 6 -0.026631063 -0.003233114 -0.026113977 8 1 -0.008079264 0.006954701 -0.025176881 9 1 -0.002822708 -0.000684036 -0.002047383 10 6 0.013840536 -0.023063513 -0.021088361 11 1 0.000333784 0.002459492 0.000291994 12 6 -0.017185208 -0.019118148 -0.009560123 13 1 -0.000464242 0.002123990 -0.000782451 14 6 0.012732142 -0.001801108 -0.023217078 15 1 0.000688337 0.000218655 -0.000979783 16 1 0.001041844 0.006410053 -0.017526419 ------------------------------------------------------------------- Cartesian Forces: Max 0.035532468 RMS 0.014020494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035311656 RMS 0.008800545 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.00705 0.00744 0.00819 0.01074 0.01366 Eigenvalues --- 0.01485 0.01590 0.01668 0.01829 0.01977 Eigenvalues --- 0.01996 0.02292 0.02483 0.02631 0.03388 Eigenvalues --- 0.04179 0.04761 0.04974 0.05375 0.06540 Eigenvalues --- 0.06946 0.07317 0.07924 0.08764 0.10495 Eigenvalues --- 0.10912 0.10939 0.13970 0.20953 0.21929 Eigenvalues --- 0.22902 0.24724 0.25659 0.26331 0.27296 Eigenvalues --- 0.27739 0.27835 0.28096 0.37203 0.65904 Eigenvalues --- 0.66804 0.76365 Eigenvectors required to have negative eigenvalues: D36 D45 D11 D8 D4 1 0.25220 -0.24919 0.23853 0.23247 -0.22281 D6 A34 A20 A14 A30 1 -0.22188 -0.21020 -0.20948 0.20631 0.20600 RFO step: Lambda0=1.611483728D-02 Lambda=-4.65632324D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.03139024 RMS(Int)= 0.00132281 Iteration 2 RMS(Cart)= 0.00111267 RMS(Int)= 0.00070994 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00070994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03997 0.00728 0.00000 -0.00386 -0.00363 2.03635 R2 2.04510 0.00156 0.00000 0.00072 0.00072 2.04582 R3 2.52810 0.02387 0.00000 0.02474 0.02474 2.55283 R4 3.85231 0.02197 0.00000 0.08029 0.08066 3.93298 R5 3.89359 0.03278 0.00000 0.09428 0.09392 3.98751 R6 2.04464 -0.00159 0.00000 0.00088 0.00073 2.04537 R7 2.04247 0.01119 0.00000 -0.00225 -0.00208 2.04039 R8 3.63247 0.02416 0.00000 0.09662 0.09681 3.72928 R9 3.74058 0.01363 0.00000 0.05924 0.05926 3.79984 R10 3.68927 0.03531 0.00000 0.11777 0.11767 3.80695 R11 2.04846 0.01428 0.00000 0.00349 0.00316 2.05162 R12 2.04193 0.00228 0.00000 0.00157 0.00157 2.04350 R13 2.53866 0.02599 0.00000 0.02260 0.02249 2.56116 R14 2.06294 -0.00231 0.00000 -0.00328 -0.00328 2.05967 R15 2.75772 -0.00138 0.00000 -0.02761 -0.02760 2.73012 R16 2.06382 -0.00208 0.00000 -0.00269 -0.00269 2.06113 R17 2.53746 0.02192 0.00000 0.02064 0.02075 2.55821 R18 2.03942 0.00083 0.00000 -0.00050 -0.00050 2.03892 R19 2.04460 0.00929 0.00000 0.00198 0.00183 2.04643 A1 1.97802 0.00082 0.00000 0.01066 0.00888 1.98689 A2 2.15523 -0.00369 0.00000 -0.00532 -0.00597 2.14926 A3 1.72700 -0.00483 0.00000 0.07256 0.07286 1.79987 A4 2.14804 0.00301 0.00000 -0.00978 -0.00997 2.13806 A5 1.29634 0.00321 0.00000 0.02029 0.02013 1.31647 A6 1.72709 0.00060 0.00000 -0.02273 -0.02288 1.70421 A7 1.41535 0.00554 0.00000 -0.07007 -0.07031 1.34504 A8 2.14299 0.00211 0.00000 -0.01491 -0.01547 2.12751 A9 2.15200 -0.00258 0.00000 -0.00464 -0.00711 2.14488 A10 1.65290 0.00609 0.00000 0.01813 0.01805 1.67095 A11 1.98580 0.00071 0.00000 0.01385 0.01344 1.99924 A12 1.77308 -0.00613 0.00000 0.06754 0.06769 1.84076 A13 1.36723 0.00717 0.00000 -0.06444 -0.06451 1.30272 A14 1.73969 -0.01294 0.00000 0.05247 0.05232 1.79201 A15 1.54391 0.00295 0.00000 -0.00475 -0.00465 1.53926 A16 1.52142 0.01182 0.00000 0.03205 0.03226 1.55368 A17 1.98863 0.00015 0.00000 0.00592 0.00505 1.99369 A18 2.14327 -0.00103 0.00000 -0.00452 -0.00703 2.13625 A19 2.14703 0.00061 0.00000 -0.00947 -0.00995 2.13708 A20 1.39142 0.01150 0.00000 -0.05644 -0.05646 1.33495 A21 1.68557 0.01037 0.00000 -0.05129 -0.05148 1.63409 A22 2.14804 -0.00339 0.00000 -0.01338 -0.01304 2.13501 A23 2.09456 0.00511 0.00000 0.00132 -0.00024 2.09433 A24 2.03987 -0.00187 0.00000 0.01046 0.01076 2.05063 A25 2.03915 -0.00241 0.00000 0.00971 0.00996 2.04911 A26 2.09619 0.00599 0.00000 0.00167 0.00042 2.09661 A27 2.14566 -0.00374 0.00000 -0.01382 -0.01352 2.13214 A28 1.40525 0.01533 0.00000 0.05488 0.05538 1.46064 A29 1.67255 -0.00045 0.00000 -0.04511 -0.04523 1.62732 A30 1.70349 -0.01101 0.00000 0.06213 0.06241 1.76591 A31 2.15308 0.00097 0.00000 -0.00549 -0.00564 2.14745 A32 2.12794 -0.00152 0.00000 -0.00896 -0.01253 2.11541 A33 2.00039 0.00023 0.00000 0.00966 0.01009 2.01048 A34 1.43333 0.01008 0.00000 -0.06510 -0.06548 1.36785 D1 -1.38421 -0.00285 0.00000 -0.05481 -0.05542 -1.43962 D2 1.82190 -0.00543 0.00000 0.02066 0.02054 1.84243 D3 -0.04638 -0.00126 0.00000 -0.00259 -0.00283 -0.04921 D4 3.07171 0.00542 0.00000 -0.07737 -0.07699 2.99473 D5 0.00919 0.00136 0.00000 0.01579 0.01559 0.02478 D6 -1.86131 0.00531 0.00000 -0.07892 -0.07905 -1.94036 D7 0.00082 0.00270 0.00000 0.00459 0.00474 0.00556 D8 -3.06170 -0.00136 0.00000 0.09775 0.09732 -2.96438 D9 1.35098 0.00259 0.00000 0.00304 0.00268 1.35366 D10 -1.34324 -0.00155 0.00000 -0.00515 -0.00481 -1.34804 D11 1.87743 -0.00560 0.00000 0.08802 0.08777 1.96519 D12 0.00693 -0.00165 0.00000 -0.00670 -0.00688 0.00005 D13 0.08818 0.00269 0.00000 0.00682 0.00734 0.09552 D14 2.04034 0.00489 0.00000 0.00163 0.00307 2.04341 D15 -2.11397 0.00791 0.00000 -0.00301 -0.00197 -2.11594 D16 -2.02878 0.00185 0.00000 0.01955 0.01740 -2.01138 D17 2.10913 0.00060 0.00000 0.01838 0.01768 2.12681 D18 0.08717 0.00241 0.00000 0.00635 0.00681 0.09399 D19 -1.72569 -0.00086 0.00000 -0.06723 -0.06706 -1.79275 D20 1.48853 -0.00467 0.00000 0.01947 0.02041 1.50894 D21 0.08220 0.00136 0.00000 0.00275 0.00317 0.08537 D22 2.04085 -0.00509 0.00000 0.00841 0.00855 2.04940 D23 -0.14772 -0.00276 0.00000 -0.00900 -0.00984 -0.15757 D24 -0.14520 -0.00223 0.00000 -0.00780 -0.00852 -0.15372 D25 -2.13539 -0.00230 0.00000 -0.01543 -0.01571 -2.15110 D26 1.99815 -0.00192 0.00000 -0.00423 -0.00419 1.99396 D27 0.08106 0.00110 0.00000 0.00183 0.00211 0.08317 D28 -0.39892 0.00443 0.00000 0.01755 0.01711 -0.38181 D29 1.69775 -0.00145 0.00000 0.02142 0.02204 1.71979 D30 1.21776 0.00189 0.00000 0.03714 0.03705 1.25480 D31 -1.54008 -0.00450 0.00000 -0.07023 -0.06978 -1.60986 D32 -2.02007 -0.00116 0.00000 -0.05451 -0.05478 -2.07484 D33 1.48590 0.00819 0.00000 -0.00976 -0.00951 1.47639 D34 -1.61401 0.01279 0.00000 0.03708 0.03719 -1.57682 D35 -3.05731 0.00034 0.00000 0.07315 0.07299 -2.98431 D36 0.12597 0.00494 0.00000 0.11999 0.11970 0.24566 D37 -0.02064 -0.00302 0.00000 -0.02592 -0.02550 -0.04614 D38 -3.12055 0.00158 0.00000 0.02092 0.02121 -3.09934 D39 3.05238 -0.00247 0.00000 -0.03770 -0.03812 3.01426 D40 -0.02029 0.00022 0.00000 0.00129 0.00133 -0.01895 D41 -0.05005 0.00190 0.00000 0.00685 0.00691 -0.04315 D42 -3.12272 0.00459 0.00000 0.04584 0.04636 -3.07636 D43 1.49477 -0.00770 0.00000 -0.00803 -0.00841 1.48637 D44 3.07887 0.00166 0.00000 -0.02562 -0.02584 3.05303 D45 -0.13001 -0.00426 0.00000 -0.11664 -0.11618 -0.24619 D46 -1.57353 -0.00492 0.00000 0.03243 0.03198 -1.54155 D47 0.01056 0.00444 0.00000 0.01483 0.01455 0.02512 D48 3.08487 -0.00149 0.00000 -0.07619 -0.07579 3.00908 D49 -0.04600 -0.00115 0.00000 -0.00221 -0.00237 -0.04837 D50 1.41184 0.01011 0.00000 0.09999 0.09927 1.51111 D51 -1.79156 0.00470 0.00000 0.01591 0.01514 -1.77642 Item Value Threshold Converged? Maximum Force 0.035312 0.000450 NO RMS Force 0.008801 0.000300 NO Maximum Displacement 0.139380 0.001800 NO RMS Displacement 0.031470 0.001200 NO Predicted change in Energy=-1.081960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797169 1.417601 -3.359828 2 1 0 1.402388 0.534715 -3.235664 3 1 0 1.369543 2.318757 -3.539645 4 6 0 -0.536037 1.435697 -3.142640 5 1 0 -1.103025 2.357671 -3.142561 6 1 0 -1.087255 0.570068 -2.807003 7 6 0 -1.476529 0.719329 -4.777942 8 1 0 -1.040878 1.680036 -5.034711 9 1 0 -2.528785 0.760671 -4.532134 10 6 0 -0.820669 -0.450672 -4.972372 11 1 0 -1.306826 -1.418555 -4.850728 12 6 0 0.597653 -0.446601 -5.247253 13 1 0 1.106253 -1.411039 -5.275859 14 6 0 1.269795 0.725369 -5.332945 15 1 0 2.340115 0.781974 -5.456798 16 1 0 0.744598 1.667900 -5.425295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077587 0.000000 3 H 1.082603 1.810052 0.000000 4 C 1.350901 2.139605 2.137438 0.000000 5 H 2.131119 3.099827 2.504552 1.082364 0.000000 6 H 2.138920 2.526524 3.103311 1.079726 1.818893 7 C 2.769176 3.271218 3.491659 2.017901 2.344812 8 H 2.500504 3.243127 2.907459 1.973449 2.010791 9 H 3.587176 4.145602 4.313889 2.521389 2.552277 10 C 2.950956 2.988164 3.810443 2.643354 3.363736 11 H 3.833192 3.709924 4.780104 3.414446 4.149609 12 C 2.660344 2.378459 3.340501 3.042646 3.896919 13 H 3.430440 2.834793 4.122517 3.918118 4.861589 14 C 2.143771 2.110099 2.400992 2.926266 3.618351 15 H 2.679923 2.423614 2.641815 3.748990 4.437761 16 H 2.081242 2.551720 2.090417 2.627633 3.016681 6 7 8 9 10 6 H 0.000000 7 C 2.014551 0.000000 8 H 2.489350 1.085670 0.000000 9 H 2.256195 1.081376 1.819803 0.000000 10 C 2.408693 1.355307 2.142963 2.139818 0.000000 11 H 2.860008 2.145844 3.115420 2.518673 1.089929 12 C 3.134861 2.425258 2.693055 3.426882 1.444720 13 H 3.851171 3.384842 3.771349 4.299181 2.174268 14 C 3.458351 2.801850 2.517845 3.882236 2.425516 15 H 4.337416 3.877053 3.523604 4.955971 3.427045 16 H 3.378812 2.500452 1.827739 3.512242 2.672741 11 12 13 14 15 11 H 0.000000 12 C 2.174619 0.000000 13 H 2.450254 1.090703 0.000000 14 C 3.386432 1.353748 2.143419 0.000000 15 H 4.302305 2.142307 2.522788 1.078948 0.000000 16 H 3.750290 2.127065 3.103706 1.082924 1.825248 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 -0.884160 -1.266352 -0.323331 2 1 0 -0.185121 -1.491457 -1.111916 3 1 0 -1.070850 -2.096450 0.346082 4 6 0 -1.592702 -0.117409 -0.270123 5 1 0 -2.384262 0.033434 0.452505 6 1 0 -1.524930 0.648904 -1.027737 7 6 0 -0.433068 1.331989 0.521344 8 1 0 -0.659731 0.616936 1.306202 9 1 0 -1.059343 2.213513 0.529712 10 6 0 0.677572 1.236384 -0.249497 11 1 0 0.979803 2.026470 -0.936784 12 6 0 1.447098 0.013701 -0.259021 13 1 0 2.259708 -0.062428 -0.982556 14 6 0 1.073588 -1.030284 0.517650 15 1 0 1.564978 -1.990403 0.488743 16 1 0 0.349786 -0.906695 1.313615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5502752 4.0345643 2.5353204 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 145.9484515579 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: "\\icnas3.cc.ic.ac.uk\ja1915\Transitionstateexcercise1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998113 0.003222 0.000718 0.061316 Ang= 7.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.137329098471 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0065 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=3.30D-01 Max=3.57D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.25D-02 Max=2.79D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.02D-03 Max=5.53D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.59D-03 Max=1.02D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=3.20D-04 Max=2.89D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.47D-05 Max=4.35D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.12D-05 Max=9.81D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=1.78D-06 Max=1.15D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.31D-07 Max=1.51D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.01D-08 Max=1.55D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.35D-09 Max=1.75D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 50.43 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. Calling FoFJK, ICntrl= 100127 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 0.014874420 0.008865363 0.022752613 2 1 0.003718356 -0.000697428 0.017037420 3 1 0.000086283 0.001781138 0.003645719 4 6 0.000385744 0.007534494 0.026784645 5 1 0.000352966 0.003229054 0.005373511 6 1 0.001627722 -0.000353606 0.022039294 7 6 -0.018525009 -0.003513155 -0.021396629 8 1 -0.007441431 0.004586693 -0.020588958 9 1 -0.001686629 -0.000441431 -0.001214398 10 6 0.009346847 -0.014289282 -0.014590759 11 1 0.000067895 0.001535113 0.000137862 12 6 -0.011072907 -0.012245718 -0.006158367 13 1 -0.000316367 0.001274745 -0.000788289 14 6 0.006167611 -0.003005972 -0.017923950 15 1 0.000408901 0.000368798 -0.000452207 16 1 0.002005598 0.005371195 -0.014657506 ------------------------------------------------------------------- Cartesian Forces: Max 0.026784645 RMS 0.010403561 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027036882 RMS 0.006366749 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03318 0.00625 0.00799 0.01059 0.01252 Eigenvalues --- 0.01476 0.01581 0.01627 0.01794 0.01940 Eigenvalues --- 0.02010 0.02287 0.02346 0.02607 0.03232 Eigenvalues --- 0.04073 0.04704 0.04800 0.05307 0.05860 Eigenvalues --- 0.06510 0.06911 0.07865 0.08736 0.10550 Eigenvalues --- 0.10577 0.10920 0.13954 0.20867 0.21769 Eigenvalues --- 0.22890 0.24703 0.25674 0.26400 0.27213 Eigenvalues --- 0.27557 0.27870 0.28028 0.38042 0.62364 Eigenvalues --- 0.63342 0.72063 Eigenvectors required to have negative eigenvalues: D11 D4 D8 A34 D6 1 0.23196 -0.22536 0.22114 -0.21826 -0.21766 A30 D45 A20 A14 A3 1 0.21572 -0.21317 -0.21291 0.21118 0.20817 RFO step: Lambda0=1.204860714D-02 Lambda=-3.08519753D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.02809724 RMS(Int)= 0.00110348 Iteration 2 RMS(Cart)= 0.00090767 RMS(Int)= 0.00054883 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00054883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03635 0.00490 0.00000 -0.00239 -0.00227 2.03407 R2 2.04582 0.00092 0.00000 -0.00018 -0.00018 2.04564 R3 2.55283 0.01590 0.00000 0.02881 0.02873 2.58156 R4 3.93298 0.01747 0.00000 0.08246 0.08261 4.01559 R5 3.98751 0.02483 0.00000 0.09525 0.09511 4.08262 R6 2.04537 -0.00081 0.00000 0.00121 0.00105 2.04642 R7 2.04039 0.00718 0.00000 -0.00184 -0.00172 2.03866 R8 3.72928 0.01893 0.00000 0.10256 0.10266 3.83194 R9 3.79984 0.01112 0.00000 0.06753 0.06758 3.86742 R10 3.80695 0.02704 0.00000 0.12442 0.12437 3.93132 R11 2.05162 0.00901 0.00000 -0.00020 -0.00049 2.05113 R12 2.04350 0.00135 0.00000 0.00097 0.00097 2.04447 R13 2.56116 0.01692 0.00000 0.02489 0.02482 2.58598 R14 2.05967 -0.00138 0.00000 -0.00211 -0.00211 2.05755 R15 2.73012 -0.00091 0.00000 -0.03154 -0.03145 2.69867 R16 2.06113 -0.00125 0.00000 -0.00195 -0.00195 2.05918 R17 2.55821 0.01446 0.00000 0.02335 0.02350 2.58171 R18 2.03892 0.00048 0.00000 0.00003 0.00003 2.03894 R19 2.04643 0.00594 0.00000 0.00014 0.00006 2.04649 A1 1.98689 0.00060 0.00000 0.01134 0.00977 1.99666 A2 2.14926 -0.00267 0.00000 -0.01155 -0.01235 2.13691 A3 1.79987 -0.00340 0.00000 0.07272 0.07296 1.87283 A4 2.13806 0.00229 0.00000 -0.00950 -0.00984 2.12822 A5 1.31647 0.00215 0.00000 0.01237 0.01213 1.32860 A6 1.70421 0.00058 0.00000 -0.01493 -0.01490 1.68930 A7 1.34504 0.00386 0.00000 -0.07090 -0.07103 1.27401 A8 2.12751 0.00189 0.00000 -0.01356 -0.01418 2.11334 A9 2.14488 -0.00192 0.00000 -0.01089 -0.01300 2.13188 A10 1.67095 0.00436 0.00000 0.01575 0.01574 1.68669 A11 1.99924 0.00045 0.00000 0.01254 0.01210 2.01135 A12 1.84076 -0.00435 0.00000 0.06491 0.06515 1.90592 A13 1.30272 0.00503 0.00000 -0.06278 -0.06290 1.23982 A14 1.79201 -0.00922 0.00000 0.04982 0.04971 1.84172 A15 1.53926 0.00219 0.00000 -0.00434 -0.00411 1.53515 A16 1.55368 0.00808 0.00000 0.02121 0.02112 1.57480 A17 1.99369 -0.00002 0.00000 0.00062 -0.00007 1.99362 A18 2.13625 -0.00078 0.00000 -0.00385 -0.00557 2.13068 A19 2.13708 0.00050 0.00000 -0.00988 -0.01015 2.12693 A20 1.33495 0.00823 0.00000 -0.05360 -0.05372 1.28123 A21 1.63409 0.00726 0.00000 -0.04782 -0.04813 1.58596 A22 2.13501 -0.00242 0.00000 -0.01441 -0.01411 2.12089 A23 2.09433 0.00366 0.00000 -0.00006 -0.00109 2.09324 A24 2.05063 -0.00147 0.00000 0.01205 0.01230 2.06293 A25 2.04911 -0.00180 0.00000 0.01160 0.01178 2.06089 A26 2.09661 0.00419 0.00000 -0.00084 -0.00159 2.09502 A27 2.13214 -0.00254 0.00000 -0.01330 -0.01307 2.11906 A28 1.46064 0.01051 0.00000 0.04008 0.04001 1.50065 A29 1.62732 -0.00023 0.00000 -0.03066 -0.03050 1.59682 A30 1.76591 -0.00761 0.00000 0.06303 0.06303 1.82894 A31 2.14745 0.00065 0.00000 -0.00801 -0.00839 2.13906 A32 2.11541 -0.00105 0.00000 -0.00373 -0.00648 2.10893 A33 2.01048 -0.00009 0.00000 0.00068 0.00067 2.01115 A34 1.36785 0.00696 0.00000 -0.06570 -0.06587 1.30199 D1 -1.43962 -0.00206 0.00000 -0.04961 -0.05025 -1.48987 D2 1.84243 -0.00407 0.00000 0.02660 0.02632 1.86875 D3 -0.04921 -0.00097 0.00000 -0.00460 -0.00478 -0.05399 D4 2.99473 0.00410 0.00000 -0.07610 -0.07564 2.91909 D5 0.02478 0.00091 0.00000 0.01051 0.01033 0.03511 D6 -1.94036 0.00383 0.00000 -0.07816 -0.07808 -2.01844 D7 0.00556 0.00211 0.00000 0.00500 0.00512 0.01068 D8 -2.96438 -0.00108 0.00000 0.09161 0.09109 -2.87330 D9 1.35366 0.00183 0.00000 0.00294 0.00268 1.35634 D10 -1.34804 -0.00080 0.00000 -0.00040 -0.00010 -1.34815 D11 1.96519 -0.00399 0.00000 0.08621 0.08587 2.05106 D12 0.00005 -0.00107 0.00000 -0.00246 -0.00254 -0.00249 D13 0.09552 0.00216 0.00000 0.01097 0.01147 0.10699 D14 2.04341 0.00374 0.00000 0.01102 0.01203 2.05544 D15 -2.11594 0.00598 0.00000 0.00449 0.00507 -2.11087 D16 -2.01138 0.00119 0.00000 0.00830 0.00683 -2.00455 D17 2.12681 0.00055 0.00000 0.01361 0.01315 2.13996 D18 0.09399 0.00194 0.00000 0.01036 0.01077 0.10475 D19 -1.79275 -0.00036 0.00000 -0.05933 -0.05902 -1.85177 D20 1.50894 -0.00349 0.00000 0.02364 0.02451 1.53345 D21 0.08537 0.00098 0.00000 0.00533 0.00566 0.09103 D22 2.04940 -0.00386 0.00000 0.00170 0.00189 2.05129 D23 -0.15757 -0.00216 0.00000 -0.01440 -0.01522 -0.17279 D24 -0.15372 -0.00175 0.00000 -0.01287 -0.01351 -0.16723 D25 -2.15110 -0.00163 0.00000 -0.01586 -0.01623 -2.16732 D26 1.99396 -0.00164 0.00000 -0.00512 -0.00526 1.98870 D27 0.08317 0.00076 0.00000 0.00419 0.00432 0.08750 D28 -0.38181 0.00336 0.00000 0.02031 0.01984 -0.36198 D29 1.71979 -0.00107 0.00000 0.02267 0.02302 1.74281 D30 1.25480 0.00153 0.00000 0.03879 0.03854 1.29334 D31 -1.60986 -0.00272 0.00000 -0.05379 -0.05340 -1.66326 D32 -2.07484 -0.00013 0.00000 -0.03768 -0.03789 -2.11273 D33 1.47639 0.00592 0.00000 -0.00402 -0.00381 1.47258 D34 -1.57682 0.00918 0.00000 0.02854 0.02865 -1.54817 D35 -2.98431 0.00006 0.00000 0.06867 0.06850 -2.91581 D36 0.24566 0.00332 0.00000 0.10123 0.10096 0.34662 D37 -0.04614 -0.00180 0.00000 -0.01286 -0.01259 -0.05873 D38 -3.09934 0.00146 0.00000 0.01970 0.01986 -3.07948 D39 3.01426 -0.00179 0.00000 -0.02331 -0.02366 2.99060 D40 -0.01895 -0.00001 0.00000 0.00334 0.00330 -0.01566 D41 -0.04315 0.00138 0.00000 0.00899 0.00903 -0.03412 D42 -3.07636 0.00316 0.00000 0.03565 0.03598 -3.04038 D43 1.48637 -0.00548 0.00000 -0.00418 -0.00432 1.48204 D44 3.05303 0.00101 0.00000 -0.01393 -0.01411 3.03893 D45 -0.24619 -0.00285 0.00000 -0.10180 -0.10155 -0.34774 D46 -1.54155 -0.00369 0.00000 0.02215 0.02194 -1.51961 D47 0.02512 0.00281 0.00000 0.01240 0.01216 0.03727 D48 3.00908 -0.00106 0.00000 -0.07547 -0.07529 2.93379 D49 -0.04837 -0.00087 0.00000 -0.00411 -0.00419 -0.05256 D50 1.51111 0.00678 0.00000 0.08069 0.08037 1.59148 D51 -1.77642 0.00328 0.00000 -0.00138 -0.00173 -1.77815 Item Value Threshold Converged? Maximum Force 0.027037 0.000450 NO RMS Force 0.006367 0.000300 NO Maximum Displacement 0.133230 0.001800 NO RMS Displacement 0.028126 0.001200 NO Predicted change in Energy=-8.336343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815775 1.414786 -3.362417 2 1 0 1.423168 0.548317 -3.165162 3 1 0 1.376817 2.324368 -3.534800 4 6 0 -0.533719 1.427288 -3.150407 5 1 0 -1.092274 2.355017 -3.157681 6 1 0 -1.058705 0.577402 -2.743071 7 6 0 -1.480056 0.721873 -4.775188 8 1 0 -1.073304 1.678032 -5.088925 9 1 0 -2.530078 0.749644 -4.516027 10 6 0 -0.822610 -0.456873 -5.000911 11 1 0 -1.318343 -1.418154 -4.875623 12 6 0 0.580691 -0.450769 -5.265694 13 1 0 1.100613 -1.407835 -5.298646 14 6 0 1.262757 0.732073 -5.311777 15 1 0 2.335592 0.780042 -5.416100 16 1 0 0.741187 1.667710 -5.470951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076385 0.000000 3 H 1.082507 1.814701 0.000000 4 C 1.366104 2.145277 2.145381 0.000000 5 H 2.136961 3.097042 2.497913 1.082921 0.000000 6 H 2.144407 2.517678 3.100080 1.078814 1.825635 7 C 2.783323 3.324306 3.502610 2.008252 2.331065 8 H 2.572692 3.348058 2.972566 2.027776 2.046551 9 H 3.601106 4.182526 4.325089 2.511886 2.547471 10 C 2.978603 3.069837 3.836960 2.656668 3.372972 11 H 3.856138 3.782666 4.802933 3.418851 4.152017 12 C 2.675448 2.473899 3.366184 3.040303 3.887797 13 H 3.434720 2.912443 4.137243 3.914574 4.852993 14 C 2.113266 2.160429 2.388736 2.895198 3.580538 15 H 2.632556 2.439864 2.616005 3.712847 4.396734 16 H 2.124958 2.652320 2.141006 2.658592 3.030708 6 7 8 9 10 6 H 0.000000 7 C 2.080363 0.000000 8 H 2.591260 1.085411 0.000000 9 H 2.310407 1.081889 1.819974 0.000000 10 C 2.494656 1.368440 2.151375 2.146216 0.000000 11 H 2.932138 2.148477 3.113183 2.509374 1.088811 12 C 3.179368 2.421231 2.701618 3.417583 1.428076 13 H 3.890345 3.386667 3.780538 4.295244 2.166047 14 C 3.465741 2.794826 2.530154 3.875451 2.420535 15 H 4.325205 3.869537 3.540339 4.948313 3.417101 16 H 3.445246 2.512491 1.854300 3.529292 2.679600 11 12 13 14 15 11 H 0.000000 12 C 2.166637 0.000000 13 H 2.455687 1.089670 0.000000 14 C 3.387593 1.366182 2.146083 0.000000 15 H 4.298304 2.148766 2.515109 1.078962 0.000000 16 H 3.757478 2.134442 3.101266 1.082953 1.825675 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 -1.042111 -1.156886 -0.312910 2 1 0 -0.445113 -1.495779 -1.141975 3 1 0 -1.349365 -1.941171 0.367028 4 6 0 -1.586904 0.094995 -0.265638 5 1 0 -2.343579 0.348199 0.466515 6 1 0 -1.473692 0.801178 -1.073306 7 6 0 -0.255295 1.383139 0.509331 8 1 0 -0.537341 0.746895 1.342254 9 1 0 -0.757316 2.341359 0.492781 10 6 0 0.856813 1.137040 -0.249139 11 1 0 1.249536 1.880088 -0.941350 12 6 0 1.442193 -0.165538 -0.253881 13 1 0 2.235171 -0.368893 -0.973056 14 6 0 0.903417 -1.160172 0.512199 15 1 0 1.253687 -2.179831 0.470193 16 1 0 0.259340 -0.927514 1.351140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5336522 4.0292752 2.5276911 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 145.6634087952 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: "\\icnas3.cc.ic.ac.uk\ja1915\Transitionstateexcercise1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997745 0.003271 -0.000418 0.067034 Ang= 7.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.128750964623 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0061 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=3.44D-01 Max=3.86D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.24D-02 Max=2.76D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.71D-03 Max=5.29D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.70D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=3.84D-04 Max=3.33D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.95D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.22D-05 Max=1.14D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.15D-06 Max=1.37D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.55D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.47D-08 Max=1.83D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.13D-09 Max=2.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 52.31 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. Calling FoFJK, ICntrl= 100127 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 0.010113490 0.004201678 0.011931294 2 1 0.003267439 -0.000780954 0.013992537 3 1 -0.000060160 0.001203680 0.002904477 4 6 -0.000140636 0.002605051 0.015217885 5 1 0.000208153 0.002318149 0.005007378 6 1 0.001387528 0.000080567 0.017591238 7 6 -0.010181133 -0.001190428 -0.012319230 8 1 -0.006423176 0.003136041 -0.017386509 9 1 -0.000900482 -0.000393293 -0.000708416 10 6 0.006106688 -0.008413555 -0.009606483 11 1 -0.000125671 0.000821730 -0.000095357 12 6 -0.006991335 -0.007691289 -0.003685932 13 1 -0.000173149 0.000652402 -0.000852183 14 6 0.001619248 -0.001242450 -0.009444731 15 1 0.000265825 0.000282099 0.000029207 16 1 0.002027372 0.004410571 -0.012575177 ------------------------------------------------------------------- Cartesian Forces: Max 0.017591238 RMS 0.006877338 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018327187 RMS 0.004086714 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.07668 0.00454 0.00739 0.01050 0.01110 Eigenvalues --- 0.01442 0.01529 0.01617 0.01719 0.01955 Eigenvalues --- 0.02047 0.02248 0.02375 0.02601 0.03094 Eigenvalues --- 0.04106 0.04562 0.04759 0.05076 0.05343 Eigenvalues --- 0.06467 0.06755 0.07800 0.08680 0.10359 Eigenvalues --- 0.10611 0.10909 0.13921 0.20756 0.21531 Eigenvalues --- 0.22898 0.24711 0.25730 0.26488 0.27130 Eigenvalues --- 0.27409 0.27874 0.28012 0.38670 0.58700 Eigenvalues --- 0.59591 0.68141 Eigenvectors required to have negative eigenvalues: R5 A30 A34 D4 D11 1 -0.22275 0.22146 -0.22082 -0.21406 0.21299 A14 A20 D6 A3 A7 1 0.20879 -0.20757 -0.20108 0.20089 -0.19935 RFO step: Lambda0=2.755003933D-03 Lambda=-1.83469535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.02556034 RMS(Int)= 0.00065869 Iteration 2 RMS(Cart)= 0.00054861 RMS(Int)= 0.00027841 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00027841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03407 0.00303 0.00000 0.00158 0.00162 2.03569 R2 2.04564 0.00052 0.00000 -0.00076 -0.00076 2.04488 R3 2.58156 0.01044 0.00000 0.01813 0.01803 2.59959 R4 4.01559 0.01209 0.00000 0.10461 0.10454 4.12013 R5 4.08262 0.01643 0.00000 0.11343 0.11344 4.19606 R6 2.04642 -0.00024 0.00000 0.00066 0.00044 2.04686 R7 2.03866 0.00417 0.00000 0.00062 0.00065 2.03932 R8 3.83194 0.01324 0.00000 0.12663 0.12660 3.95854 R9 3.86742 0.00810 0.00000 0.08707 0.08729 3.95471 R10 3.93132 0.01833 0.00000 0.14364 0.14360 4.07492 R11 2.05113 0.00496 0.00000 -0.00113 -0.00128 2.04985 R12 2.04447 0.00069 0.00000 -0.00025 -0.00025 2.04423 R13 2.58598 0.01040 0.00000 0.01448 0.01445 2.60043 R14 2.05755 -0.00068 0.00000 -0.00047 -0.00047 2.05709 R15 2.69867 -0.00093 0.00000 -0.01832 -0.01822 2.68045 R16 2.05918 -0.00063 0.00000 -0.00077 -0.00077 2.05840 R17 2.58171 0.00918 0.00000 0.01475 0.01489 2.59660 R18 2.03894 0.00027 0.00000 0.00053 0.00053 2.03947 R19 2.04649 0.00335 0.00000 0.00046 0.00047 2.04696 A1 1.99666 0.00041 0.00000 0.00576 0.00503 2.00170 A2 2.13691 -0.00178 0.00000 -0.01214 -0.01272 2.12419 A3 1.87283 -0.00115 0.00000 0.05461 0.05477 1.92759 A4 2.12822 0.00143 0.00000 -0.00496 -0.00521 2.12302 A5 1.32860 0.00119 0.00000 0.00055 0.00051 1.32911 A6 1.68930 0.00036 0.00000 -0.00302 -0.00305 1.68625 A7 1.27401 0.00139 0.00000 -0.05426 -0.05437 1.21964 A8 2.11334 0.00133 0.00000 -0.00455 -0.00488 2.10846 A9 2.13188 -0.00137 0.00000 -0.01130 -0.01239 2.11949 A10 1.68669 0.00275 0.00000 0.01442 0.01439 1.70108 A11 2.01135 0.00027 0.00000 0.00374 0.00375 2.01509 A12 1.90592 -0.00186 0.00000 0.04374 0.04392 1.94983 A13 1.23982 0.00222 0.00000 -0.04324 -0.04339 1.19643 A14 1.84172 -0.00488 0.00000 0.03280 0.03279 1.87451 A15 1.53515 0.00124 0.00000 -0.00545 -0.00524 1.52991 A16 1.57480 0.00474 0.00000 0.01119 0.01095 1.58575 A17 1.99362 -0.00013 0.00000 -0.00262 -0.00287 1.99074 A18 2.13068 -0.00055 0.00000 -0.00294 -0.00354 2.12714 A19 2.12693 0.00032 0.00000 -0.00508 -0.00509 2.12184 A20 1.28123 0.00427 0.00000 -0.03554 -0.03568 1.24555 A21 1.58596 0.00366 0.00000 -0.03533 -0.03553 1.55043 A22 2.12089 -0.00152 0.00000 -0.01027 -0.01015 2.11074 A23 2.09324 0.00227 0.00000 0.00302 0.00257 2.09581 A24 2.06293 -0.00097 0.00000 0.00507 0.00519 2.06812 A25 2.06089 -0.00115 0.00000 0.00526 0.00532 2.06621 A26 2.09502 0.00254 0.00000 0.00224 0.00200 2.09702 A27 2.11906 -0.00152 0.00000 -0.00915 -0.00905 2.11002 A28 1.50065 0.00628 0.00000 0.02423 0.02392 1.52458 A29 1.59682 -0.00042 0.00000 -0.02338 -0.02312 1.57370 A30 1.82894 -0.00363 0.00000 0.04834 0.04826 1.87720 A31 2.13906 0.00030 0.00000 -0.00674 -0.00689 2.13217 A32 2.10893 -0.00061 0.00000 0.00103 -0.00029 2.10865 A33 2.01115 -0.00028 0.00000 -0.00595 -0.00593 2.00522 A34 1.30199 0.00323 0.00000 -0.05019 -0.05026 1.25173 D1 -1.48987 -0.00168 0.00000 -0.03206 -0.03229 -1.52216 D2 1.86875 -0.00216 0.00000 0.02509 0.02486 1.89361 D3 -0.05399 -0.00071 0.00000 -0.00730 -0.00736 -0.06135 D4 2.91909 0.00172 0.00000 -0.05501 -0.05471 2.86438 D5 0.03511 0.00054 0.00000 0.00196 0.00192 0.03703 D6 -2.01844 0.00141 0.00000 -0.05939 -0.05924 -2.07768 D7 0.01068 0.00137 0.00000 0.00519 0.00524 0.01592 D8 -2.87330 0.00020 0.00000 0.06216 0.06187 -2.81143 D9 1.35634 0.00107 0.00000 0.00081 0.00071 1.35704 D10 -1.34815 -0.00023 0.00000 0.00633 0.00643 -1.34171 D11 2.05106 -0.00141 0.00000 0.06330 0.06307 2.11413 D12 -0.00249 -0.00054 0.00000 0.00195 0.00190 -0.00058 D13 0.10699 0.00161 0.00000 0.01716 0.01762 0.12462 D14 2.05544 0.00249 0.00000 0.01562 0.01600 2.07143 D15 -2.11087 0.00387 0.00000 0.01115 0.01129 -2.09958 D16 -2.00455 0.00070 0.00000 0.00529 0.00468 -1.99987 D17 2.13996 0.00046 0.00000 0.01082 0.01067 2.15063 D18 0.10475 0.00146 0.00000 0.01646 0.01684 0.12159 D19 -1.85177 -0.00062 0.00000 -0.04128 -0.04106 -1.89283 D20 1.53345 -0.00190 0.00000 0.01358 0.01376 1.54721 D21 0.09103 0.00069 0.00000 0.00640 0.00653 0.09755 D22 2.05129 -0.00250 0.00000 -0.00513 -0.00512 2.04617 D23 -0.17279 -0.00163 0.00000 -0.01796 -0.01856 -0.19135 D24 -0.16723 -0.00134 0.00000 -0.01647 -0.01694 -0.18416 D25 -2.16732 -0.00114 0.00000 -0.01505 -0.01536 -2.18268 D26 1.98870 -0.00125 0.00000 -0.00963 -0.00990 1.97880 D27 0.08750 0.00053 0.00000 0.00531 0.00530 0.09280 D28 -0.36198 0.00229 0.00000 0.02157 0.02112 -0.34086 D29 1.74281 -0.00042 0.00000 0.01384 0.01394 1.75676 D30 1.29334 0.00135 0.00000 0.03010 0.02976 1.32310 D31 -1.66326 -0.00180 0.00000 -0.03000 -0.02975 -1.69300 D32 -2.11273 -0.00004 0.00000 -0.01374 -0.01393 -2.12666 D33 1.47258 0.00350 0.00000 0.00313 0.00319 1.47578 D34 -1.54817 0.00570 0.00000 0.02421 0.02425 -1.52392 D35 -2.91581 0.00067 0.00000 0.04925 0.04909 -2.86672 D36 0.34662 0.00287 0.00000 0.07033 0.07015 0.41678 D37 -0.05873 -0.00090 0.00000 0.00249 0.00251 -0.05622 D38 -3.07948 0.00130 0.00000 0.02357 0.02357 -3.05591 D39 2.99060 -0.00124 0.00000 -0.01264 -0.01286 2.97775 D40 -0.01566 -0.00007 0.00000 0.00161 0.00145 -0.01420 D41 -0.03412 0.00093 0.00000 0.00880 0.00874 -0.02538 D42 -3.04038 0.00210 0.00000 0.02305 0.02305 -3.01733 D43 1.48204 -0.00315 0.00000 -0.00055 -0.00062 1.48142 D44 3.03893 0.00034 0.00000 -0.01233 -0.01237 3.02656 D45 -0.34774 -0.00263 0.00000 -0.07160 -0.07159 -0.41933 D46 -1.51961 -0.00199 0.00000 0.01301 0.01289 -1.50672 D47 0.03727 0.00151 0.00000 0.00124 0.00114 0.03841 D48 2.93379 -0.00146 0.00000 -0.05804 -0.05808 2.87571 D49 -0.05256 -0.00063 0.00000 -0.00676 -0.00674 -0.05930 D50 1.59148 0.00451 0.00000 0.05262 0.05269 1.64417 D51 -1.77815 0.00183 0.00000 -0.00273 -0.00266 -1.78081 Item Value Threshold Converged? Maximum Force 0.018327 0.000450 NO RMS Force 0.004087 0.000300 NO Maximum Displacement 0.124726 0.001800 NO RMS Displacement 0.025569 0.001200 NO Predicted change in Energy=-7.484613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831210 1.413025 -3.354766 2 1 0 1.437516 0.560086 -3.099160 3 1 0 1.385608 2.326006 -3.528141 4 6 0 -0.528069 1.423250 -3.143462 5 1 0 -1.085021 2.352096 -3.159842 6 1 0 -1.032238 0.588178 -2.681885 7 6 0 -1.490386 0.721451 -4.784788 8 1 0 -1.111888 1.674105 -5.139531 9 1 0 -2.536676 0.737092 -4.510506 10 6 0 -0.826216 -0.459477 -5.025427 11 1 0 -1.324682 -1.418426 -4.895355 12 6 0 0.569016 -0.451192 -5.280800 13 1 0 1.095134 -1.404406 -5.313504 14 6 0 1.259092 0.736760 -5.305375 15 1 0 2.334137 0.775009 -5.392406 16 1 0 0.750973 1.669364 -5.518434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077240 0.000000 3 H 1.082105 1.818019 0.000000 4 C 1.375643 2.147216 2.150606 0.000000 5 H 2.142847 3.094863 2.498066 1.083153 0.000000 6 H 2.146061 2.504914 3.095509 1.079159 1.828287 7 C 2.813013 3.382305 3.524925 2.027937 2.337472 8 H 2.651259 3.450161 3.042867 2.094771 2.092741 9 H 3.624262 4.221070 4.344422 2.524703 2.557310 10 C 3.007396 3.142371 3.859138 2.678683 3.384129 11 H 3.877937 3.843249 4.820343 3.432031 4.157677 12 C 2.693261 2.556664 3.384001 3.047186 3.884936 13 H 3.441544 2.979895 4.145825 3.916568 4.847953 14 C 2.108386 2.220458 2.387523 2.887747 3.564756 15 H 2.611098 2.471660 2.603994 3.697322 4.377464 16 H 2.180276 2.748586 2.189796 2.708692 3.065935 6 7 8 9 10 6 H 0.000000 7 C 2.156354 0.000000 8 H 2.688049 1.084736 0.000000 9 H 2.372628 1.081758 1.817605 0.000000 10 C 2.575309 1.376088 2.155643 2.150022 0.000000 11 H 3.001905 2.149129 3.109445 2.502658 1.088563 12 C 3.224697 2.421209 2.713352 3.413312 1.418435 13 H 3.927025 3.388764 3.791891 4.291954 2.160432 14 C 3.486398 2.798369 2.554929 3.878102 2.420303 15 H 4.326005 3.872860 3.570351 4.950153 3.412692 16 H 3.520627 2.541744 1.901010 3.562820 2.694911 11 12 13 14 15 11 H 0.000000 12 C 2.161065 0.000000 13 H 2.455719 1.089260 0.000000 14 C 3.389518 1.374059 2.147450 0.000000 15 H 4.294784 2.152133 2.508227 1.079240 0.000000 16 H 3.772402 2.141573 3.099759 1.083202 1.822680 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 -1.201596 -1.018370 -0.300666 2 1 0 -0.719209 -1.446941 -1.163264 3 1 0 -1.609777 -1.740445 0.394277 4 6 0 -1.565010 0.307774 -0.259863 5 1 0 -2.264001 0.668736 0.484675 6 1 0 -1.410020 0.960138 -1.105431 7 6 0 -0.050227 1.418803 0.504058 8 1 0 -0.380621 0.864305 1.375851 9 1 0 -0.415820 2.436113 0.463782 10 6 0 1.020680 1.007443 -0.255915 11 1 0 1.499565 1.684619 -0.960948 12 6 0 1.408810 -0.356856 -0.257850 13 1 0 2.155076 -0.681903 -0.981672 14 6 0 0.727842 -1.269212 0.511517 15 1 0 0.926140 -2.328665 0.456764 16 1 0 0.175663 -0.953450 1.388283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4998158 3.9840328 2.5055984 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 145.1964059410 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: "\\icnas3.cc.ic.ac.uk\ja1915\Transitionstateexcercise1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997548 0.003699 -0.003693 0.069791 Ang= 8.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.121193741843 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0058 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=3.49D-01 Max=3.95D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.24D-02 Max=2.53D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.97D-03 Max=4.78D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.49D-03 Max=1.17D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=3.43D-04 Max=3.07D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=5.71D-05 Max=4.35D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.15D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 49 RMS=2.16D-06 Max=1.46D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=2.57D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.73D-08 Max=1.53D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.54D-09 Max=1.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 53.27 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. Calling FoFJK, ICntrl= 100127 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 0.005185616 0.000925242 0.004825243 2 1 0.002541620 -0.000337379 0.010313452 3 1 -0.000125413 0.000759495 0.002010753 4 6 0.000492567 -0.000154029 0.007241811 5 1 0.000260339 0.001412709 0.004107696 6 1 0.000908358 0.000487148 0.012507486 7 6 -0.004218809 -0.000310096 -0.006071424 8 1 -0.004967306 0.002010177 -0.013159585 9 1 -0.000413346 -0.000399781 -0.000290601 10 6 0.002865889 -0.004006115 -0.005415468 11 1 -0.000220991 0.000409121 -0.000246286 12 6 -0.003229117 -0.003871795 -0.002109498 13 1 -0.000046739 0.000313197 -0.000774672 14 6 -0.000958755 -0.000480157 -0.003754414 15 1 0.000167344 0.000100984 0.000268302 16 1 0.001758745 0.003141280 -0.009452794 ------------------------------------------------------------------- Cartesian Forces: Max 0.013159585 RMS 0.004225224 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011185253 RMS 0.002353958 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.09919 0.00339 0.00663 0.00990 0.01056 Eigenvalues --- 0.01363 0.01461 0.01595 0.01661 0.01900 Eigenvalues --- 0.01958 0.02229 0.02393 0.02538 0.02948 Eigenvalues --- 0.03949 0.04431 0.04626 0.04880 0.05261 Eigenvalues --- 0.06426 0.06634 0.07723 0.08590 0.10068 Eigenvalues --- 0.10651 0.10912 0.13796 0.20751 0.21357 Eigenvalues --- 0.22968 0.24715 0.25814 0.26541 0.27080 Eigenvalues --- 0.27378 0.27847 0.27986 0.39003 0.56653 Eigenvalues --- 0.57316 0.66193 Eigenvectors required to have negative eigenvalues: R5 A30 A34 R10 D4 1 0.24626 -0.22071 0.21836 0.21118 0.20990 A14 D11 A20 A3 A7 1 -0.20403 -0.20237 0.20189 -0.19498 0.19463 RFO step: Lambda0=5.030229860D-04 Lambda=-1.04216167D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.02425345 RMS(Int)= 0.00051386 Iteration 2 RMS(Cart)= 0.00043646 RMS(Int)= 0.00020997 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00020997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03569 0.00176 0.00000 0.00361 0.00363 2.03932 R2 2.04488 0.00025 0.00000 -0.00031 -0.00031 2.04457 R3 2.59959 0.00532 0.00000 0.00718 0.00711 2.60670 R4 4.12013 0.00745 0.00000 0.10837 0.10826 4.22839 R5 4.19606 0.00973 0.00000 0.11532 0.11534 4.31140 R6 2.04686 -0.00009 0.00000 0.00003 -0.00025 2.04661 R7 2.03932 0.00228 0.00000 0.00210 0.00212 2.04144 R8 3.95854 0.00845 0.00000 0.13852 0.13844 4.09699 R9 3.95471 0.00534 0.00000 0.09745 0.09777 4.05247 R10 4.07492 0.01119 0.00000 0.14482 0.14475 4.21967 R11 2.04985 0.00257 0.00000 -0.00041 -0.00046 2.04940 R12 2.04423 0.00032 0.00000 -0.00026 -0.00026 2.04397 R13 2.60043 0.00510 0.00000 0.00484 0.00483 2.60526 R14 2.05709 -0.00029 0.00000 0.00038 0.00038 2.05747 R15 2.68045 -0.00034 0.00000 -0.00717 -0.00711 2.67335 R16 2.05840 -0.00027 0.00000 -0.00006 -0.00006 2.05835 R17 2.59660 0.00457 0.00000 0.00597 0.00604 2.60264 R18 2.03947 0.00015 0.00000 0.00118 0.00118 2.04065 R19 2.04696 0.00178 0.00000 0.00135 0.00138 2.04834 A1 2.00170 0.00021 0.00000 0.00052 0.00020 2.00190 A2 2.12419 -0.00107 0.00000 -0.00936 -0.00992 2.11427 A3 1.92759 0.00015 0.00000 0.04602 0.04610 1.97370 A4 2.12302 0.00072 0.00000 -0.00305 -0.00323 2.11979 A5 1.32911 0.00050 0.00000 -0.00844 -0.00835 1.32075 A6 1.68625 0.00023 0.00000 0.00405 0.00393 1.69017 A7 1.21964 -0.00004 0.00000 -0.04656 -0.04665 1.17299 A8 2.10846 0.00075 0.00000 0.00009 -0.00018 2.10828 A9 2.11949 -0.00086 0.00000 -0.00756 -0.00827 2.11123 A10 1.70108 0.00156 0.00000 0.01234 0.01229 1.71337 A11 2.01509 0.00009 0.00000 -0.00363 -0.00343 2.01166 A12 1.94983 -0.00039 0.00000 0.03363 0.03369 1.98352 A13 1.19643 0.00055 0.00000 -0.03468 -0.03479 1.16164 A14 1.87451 -0.00200 0.00000 0.02947 0.02948 1.90399 A15 1.52991 0.00052 0.00000 -0.00958 -0.00937 1.52054 A16 1.58575 0.00243 0.00000 0.00549 0.00519 1.59094 A17 1.99074 -0.00013 0.00000 -0.00360 -0.00373 1.98701 A18 2.12714 -0.00034 0.00000 -0.00139 -0.00162 2.12551 A19 2.12184 0.00014 0.00000 -0.00321 -0.00322 2.11862 A20 1.24555 0.00166 0.00000 -0.03150 -0.03161 1.21393 A21 1.55043 0.00132 0.00000 -0.03419 -0.03426 1.51617 A22 2.11074 -0.00084 0.00000 -0.00616 -0.00613 2.10461 A23 2.09581 0.00118 0.00000 0.00381 0.00360 2.09941 A24 2.06812 -0.00050 0.00000 0.00041 0.00048 2.06860 A25 2.06621 -0.00058 0.00000 0.00096 0.00098 2.06720 A26 2.09702 0.00131 0.00000 0.00326 0.00315 2.10017 A27 2.11002 -0.00082 0.00000 -0.00552 -0.00546 2.10455 A28 1.52458 0.00332 0.00000 0.01649 0.01613 1.54071 A29 1.57370 -0.00049 0.00000 -0.02312 -0.02286 1.55084 A30 1.87720 -0.00116 0.00000 0.04130 0.04118 1.91837 A31 2.13217 0.00005 0.00000 -0.00602 -0.00606 2.12610 A32 2.10865 -0.00029 0.00000 0.00394 0.00313 2.11178 A33 2.00522 -0.00029 0.00000 -0.00826 -0.00816 1.99707 A34 1.25173 0.00094 0.00000 -0.04321 -0.04327 1.20845 D1 -1.52216 -0.00119 0.00000 -0.02037 -0.02029 -1.54245 D2 1.89361 -0.00076 0.00000 0.02644 0.02643 1.92004 D3 -0.06135 -0.00048 0.00000 -0.01050 -0.01050 -0.07185 D4 2.86438 0.00020 0.00000 -0.04721 -0.04701 2.81736 D5 0.03703 0.00023 0.00000 -0.00429 -0.00426 0.03277 D6 -2.07768 -0.00005 0.00000 -0.05330 -0.05316 -2.13084 D7 0.01592 0.00076 0.00000 0.00239 0.00243 0.01835 D8 -2.81143 0.00080 0.00000 0.04530 0.04518 -2.76624 D9 1.35704 0.00051 0.00000 -0.00370 -0.00371 1.35333 D10 -1.34171 0.00005 0.00000 0.00981 0.00982 -1.33189 D11 2.11413 0.00009 0.00000 0.05272 0.05258 2.16671 D12 -0.00058 -0.00020 0.00000 0.00372 0.00368 0.00309 D13 0.12462 0.00113 0.00000 0.02441 0.02492 0.14953 D14 2.07143 0.00149 0.00000 0.01699 0.01714 2.08857 D15 -2.09958 0.00217 0.00000 0.01308 0.01304 -2.08654 D16 -1.99987 0.00036 0.00000 0.00791 0.00762 -1.99225 D17 2.15063 0.00036 0.00000 0.01314 0.01309 2.16372 D18 0.12159 0.00103 0.00000 0.02351 0.02392 0.14551 D19 -1.89283 -0.00072 0.00000 -0.03203 -0.03205 -1.92488 D20 1.54721 -0.00081 0.00000 0.00803 0.00785 1.55506 D21 0.09755 0.00047 0.00000 0.00800 0.00800 0.10556 D22 2.04617 -0.00140 0.00000 -0.00741 -0.00750 2.03866 D23 -0.19135 -0.00115 0.00000 -0.02218 -0.02270 -0.21405 D24 -0.18416 -0.00097 0.00000 -0.02101 -0.02146 -0.20562 D25 -2.18268 -0.00081 0.00000 -0.01698 -0.01724 -2.19993 D26 1.97880 -0.00085 0.00000 -0.01363 -0.01387 1.96493 D27 0.09280 0.00036 0.00000 0.00706 0.00698 0.09978 D28 -0.34086 0.00143 0.00000 0.02260 0.02211 -0.31875 D29 1.75676 -0.00004 0.00000 0.00882 0.00883 1.76558 D30 1.32310 0.00103 0.00000 0.02436 0.02395 1.34705 D31 -1.69300 -0.00114 0.00000 -0.02002 -0.01988 -1.71289 D32 -2.12666 -0.00007 0.00000 -0.00448 -0.00476 -2.13142 D33 1.47578 0.00179 0.00000 0.00284 0.00284 1.47861 D34 -1.52392 0.00315 0.00000 0.01891 0.01889 -1.50502 D35 -2.86672 0.00093 0.00000 0.04169 0.04153 -2.82518 D36 0.41678 0.00228 0.00000 0.05777 0.05759 0.47436 D37 -0.05622 -0.00031 0.00000 0.01068 0.01062 -0.04560 D38 -3.05591 0.00104 0.00000 0.02675 0.02668 -3.02923 D39 2.97775 -0.00079 0.00000 -0.00836 -0.00849 2.96926 D40 -0.01420 -0.00005 0.00000 0.00185 0.00168 -0.01253 D41 -0.02538 0.00057 0.00000 0.00787 0.00778 -0.01760 D42 -3.01733 0.00130 0.00000 0.01807 0.01795 -2.99938 D43 1.48142 -0.00157 0.00000 0.00093 0.00092 1.48233 D44 3.02656 -0.00006 0.00000 -0.01565 -0.01561 3.01095 D45 -0.41933 -0.00221 0.00000 -0.05833 -0.05834 -0.47767 D46 -1.50672 -0.00085 0.00000 0.01081 0.01072 -1.49601 D47 0.03841 0.00067 0.00000 -0.00578 -0.00581 0.03261 D48 2.87571 -0.00148 0.00000 -0.04846 -0.04854 2.82717 D49 -0.05930 -0.00042 0.00000 -0.00980 -0.00971 -0.06900 D50 1.64417 0.00280 0.00000 0.03866 0.03893 1.68310 D51 -1.78081 0.00086 0.00000 -0.00090 -0.00067 -1.78148 Item Value Threshold Converged? Maximum Force 0.011185 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.114709 0.001800 NO RMS Displacement 0.024279 0.001200 NO Predicted change in Energy=-4.859666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842689 1.408972 -3.344746 2 1 0 1.449611 0.570865 -3.038458 3 1 0 1.392354 2.323285 -3.525017 4 6 0 -0.520090 1.418521 -3.131444 5 1 0 -1.078710 2.346024 -3.156170 6 1 0 -1.009142 0.599203 -2.624928 7 6 0 -1.502515 0.720761 -4.799296 8 1 0 -1.152336 1.669917 -5.189945 9 1 0 -2.543864 0.725625 -4.506935 10 6 0 -0.831467 -0.458013 -5.045976 11 1 0 -1.328217 -1.417227 -4.909759 12 6 0 0.561303 -0.447740 -5.293751 13 1 0 1.090070 -1.399571 -5.322828 14 6 0 1.256897 0.740893 -5.305433 15 1 0 2.334255 0.769405 -5.373192 16 1 0 0.766673 1.672001 -5.565500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079162 0.000000 3 H 1.081941 1.819614 0.000000 4 C 1.379405 2.146367 2.151962 0.000000 5 H 2.146020 3.091513 2.498544 1.083019 0.000000 6 H 2.145494 2.493447 3.090275 1.080283 1.827141 7 C 2.844175 3.440649 3.545721 2.057610 2.349671 8 H 2.730014 3.550625 3.110358 2.168031 2.144477 9 H 3.645050 4.257725 4.360103 2.543176 2.568451 10 C 3.030283 3.208120 3.872250 2.698846 3.390446 11 H 3.892236 3.894946 4.828090 3.443391 4.159253 12 C 2.706506 2.629257 3.390818 3.054163 3.881238 13 H 3.444114 3.038130 4.145258 3.916175 4.840196 14 C 2.112390 2.281496 2.385832 2.888441 3.556801 15 H 2.597769 2.504595 2.591809 3.687014 4.364544 16 H 2.237567 2.839867 2.231417 2.764894 3.108796 6 7 8 9 10 6 H 0.000000 7 C 2.232951 0.000000 8 H 2.783207 1.084495 0.000000 9 H 2.431729 1.081623 1.815087 0.000000 10 C 2.647781 1.378646 2.156796 2.150318 0.000000 11 H 3.064025 2.147923 3.104818 2.496373 1.088764 12 C 3.268792 2.422648 2.726134 3.411441 1.414675 13 H 3.959855 3.389895 3.803656 4.288078 2.157656 14 C 3.512850 2.805519 2.584730 3.883764 2.421974 15 H 4.331307 3.879759 3.605665 4.954631 3.411073 16 H 3.598802 2.577041 1.955414 3.602200 2.713101 11 12 13 14 15 11 H 0.000000 12 C 2.158157 0.000000 13 H 2.453375 1.089230 0.000000 14 C 3.390702 1.377257 2.147026 0.000000 15 H 4.290668 2.152002 2.500998 1.079863 0.000000 16 H 3.789708 2.146934 3.098068 1.083935 1.819059 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 -1.318082 -0.891227 -0.287809 2 1 0 -0.946917 -1.375770 -1.177778 3 1 0 -1.789209 -1.554757 0.425189 4 6 0 -1.532250 0.471027 -0.253864 5 1 0 -2.168160 0.913661 0.502855 6 1 0 -1.361848 1.082408 -1.128043 7 6 0 0.124217 1.429373 0.502078 8 1 0 -0.224651 0.947107 1.408632 9 1 0 -0.132245 2.478208 0.438202 10 6 0 1.133999 0.889057 -0.265426 11 1 0 1.669938 1.502855 -0.987526 12 6 0 1.360960 -0.507294 -0.265393 13 1 0 2.051618 -0.920620 -0.999270 14 6 0 0.585158 -1.338002 0.512354 15 1 0 0.656214 -2.413283 0.442880 16 1 0 0.121244 -0.977415 1.423220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4641701 3.9341539 2.4833961 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 144.7412755281 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: "\\icnas3.cc.ic.ac.uk\ja1915\Transitionstateexcercise1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998440 0.003023 -0.005323 0.055500 Ang= 6.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.116284763126 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0055 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=3.51D-01 Max=3.89D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.26D-02 Max=2.37D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.23D-03 Max=3.97D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.21D-03 Max=1.08D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.64D-04 Max=2.25D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.85D-05 Max=4.41D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.02D-05 Max=1.05D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 49 RMS=2.04D-06 Max=1.46D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 23 RMS=2.30D-07 Max=8.82D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.38D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.26D-09 Max=1.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 53.75 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. Calling FoFJK, ICntrl= 100127 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 0.002023689 -0.000378102 0.001932932 2 1 0.001749204 0.000060185 0.006408818 3 1 -0.000108896 0.000414569 0.001043159 4 6 0.001043838 -0.000865520 0.003567614 5 1 0.000193636 0.000784806 0.002802370 6 1 0.000385674 0.000549410 0.007593737 7 6 -0.001442504 -0.000152303 -0.003204044 8 1 -0.003367407 0.001179536 -0.008564604 9 1 -0.000155842 -0.000312850 -0.000005445 10 6 0.001087029 -0.001603991 -0.002576534 11 1 -0.000175698 0.000177507 -0.000242300 12 6 -0.001147791 -0.001642392 -0.001061299 13 1 -0.000009600 0.000130671 -0.000541747 14 6 -0.001566393 -0.000289287 -0.001563657 15 1 0.000100042 -0.000000641 0.000313238 16 1 0.001391020 0.001948401 -0.005902237 ------------------------------------------------------------------- Cartesian Forces: Max 0.008564604 RMS 0.002478115 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006277112 RMS 0.001276870 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10606 0.00280 0.00639 0.00914 0.01040 Eigenvalues --- 0.01279 0.01400 0.01553 0.01620 0.01746 Eigenvalues --- 0.01916 0.02213 0.02383 0.02466 0.02875 Eigenvalues --- 0.03733 0.04309 0.04493 0.04852 0.05228 Eigenvalues --- 0.06400 0.06557 0.07667 0.08501 0.09794 Eigenvalues --- 0.10680 0.10924 0.13657 0.20763 0.21204 Eigenvalues --- 0.23062 0.24699 0.25890 0.26557 0.27047 Eigenvalues --- 0.27413 0.27801 0.27946 0.39100 0.55962 Eigenvalues --- 0.56454 0.65415 Eigenvectors required to have negative eigenvalues: R5 R10 A30 A34 D4 1 0.26186 0.22679 -0.21809 0.21481 0.21014 R4 A14 A20 D11 A7 1 0.20579 -0.19918 0.19665 -0.19499 0.19035 RFO step: Lambda0=1.149545545D-04 Lambda=-5.03892472D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.02336887 RMS(Int)= 0.00048587 Iteration 2 RMS(Cart)= 0.00042442 RMS(Int)= 0.00021961 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03932 0.00095 0.00000 0.00410 0.00411 2.04343 R2 2.04457 0.00012 0.00000 0.00035 0.00035 2.04493 R3 2.60670 0.00228 0.00000 0.00283 0.00281 2.60951 R4 4.22839 0.00420 0.00000 0.10217 0.10209 4.33048 R5 4.31140 0.00532 0.00000 0.10684 0.10684 4.41824 R6 2.04661 -0.00002 0.00000 -0.00005 -0.00040 2.04620 R7 2.04144 0.00117 0.00000 0.00264 0.00267 2.04411 R8 4.09699 0.00503 0.00000 0.14812 0.14800 4.24499 R9 4.05247 0.00326 0.00000 0.10862 0.10901 4.16148 R10 4.21967 0.00628 0.00000 0.13962 0.13954 4.35920 R11 2.04940 0.00129 0.00000 0.00020 0.00025 2.04965 R12 2.04397 0.00015 0.00000 0.00012 0.00012 2.04409 R13 2.60526 0.00213 0.00000 0.00137 0.00139 2.60665 R14 2.05747 -0.00011 0.00000 0.00075 0.00075 2.05821 R15 2.67335 0.00000 0.00000 -0.00364 -0.00362 2.66973 R16 2.05835 -0.00010 0.00000 0.00030 0.00030 2.05865 R17 2.60264 0.00191 0.00000 0.00263 0.00263 2.60527 R18 2.04065 0.00008 0.00000 0.00167 0.00167 2.04231 R19 2.04834 0.00089 0.00000 0.00155 0.00159 2.04993 A1 2.00190 0.00006 0.00000 -0.00278 -0.00286 1.99903 A2 2.11427 -0.00056 0.00000 -0.00628 -0.00691 2.10736 A3 1.97370 0.00039 0.00000 0.04150 0.04147 2.01516 A4 2.11979 0.00033 0.00000 -0.00342 -0.00356 2.11623 A5 1.32075 0.00011 0.00000 -0.01567 -0.01549 1.30526 A6 1.69017 0.00017 0.00000 0.00924 0.00905 1.69922 A7 1.17299 -0.00036 0.00000 -0.04302 -0.04312 1.12986 A8 2.10828 0.00041 0.00000 0.00097 0.00067 2.10895 A9 2.11123 -0.00044 0.00000 -0.00379 -0.00437 2.10686 A10 1.71337 0.00079 0.00000 0.00922 0.00921 1.72257 A11 2.01166 -0.00004 0.00000 -0.00805 -0.00774 2.00392 A12 1.98352 0.00005 0.00000 0.03001 0.02995 2.01348 A13 1.16164 0.00001 0.00000 -0.03265 -0.03271 1.12893 A14 1.90399 -0.00070 0.00000 0.03480 0.03480 1.93879 A15 1.52054 0.00015 0.00000 -0.01370 -0.01347 1.50707 A16 1.59094 0.00112 0.00000 -0.00008 -0.00044 1.59050 A17 1.98701 -0.00009 0.00000 -0.00403 -0.00412 1.98289 A18 2.12551 -0.00017 0.00000 -0.00002 -0.00012 2.12539 A19 2.11862 0.00005 0.00000 -0.00346 -0.00353 2.11509 A20 1.21393 0.00052 0.00000 -0.03588 -0.03593 1.17800 A21 1.51617 0.00033 0.00000 -0.04002 -0.03998 1.47619 A22 2.10461 -0.00041 0.00000 -0.00429 -0.00430 2.10031 A23 2.09941 0.00057 0.00000 0.00385 0.00376 2.10317 A24 2.06860 -0.00025 0.00000 -0.00132 -0.00129 2.06731 A25 2.06720 -0.00028 0.00000 -0.00059 -0.00057 2.06663 A26 2.10017 0.00063 0.00000 0.00327 0.00318 2.10334 A27 2.10455 -0.00040 0.00000 -0.00397 -0.00392 2.10063 A28 1.54071 0.00160 0.00000 0.01349 0.01306 1.55377 A29 1.55084 -0.00039 0.00000 -0.02475 -0.02447 1.52637 A30 1.91837 -0.00024 0.00000 0.03823 0.03806 1.95644 A31 2.12610 -0.00003 0.00000 -0.00655 -0.00656 2.11955 A32 2.11178 -0.00010 0.00000 0.00605 0.00541 2.11718 A33 1.99707 -0.00022 0.00000 -0.00900 -0.00885 1.98822 A34 1.20845 0.00012 0.00000 -0.04071 -0.04079 1.16766 D1 -1.54245 -0.00064 0.00000 -0.01280 -0.01252 -1.55497 D2 1.92004 -0.00016 0.00000 0.02882 0.02903 1.94907 D3 -0.07185 -0.00032 0.00000 -0.01472 -0.01466 -0.08651 D4 2.81736 -0.00021 0.00000 -0.04681 -0.04668 2.77068 D5 0.03277 0.00005 0.00000 -0.00921 -0.00915 0.02362 D6 -2.13084 -0.00041 0.00000 -0.05364 -0.05350 -2.18434 D7 0.01835 0.00037 0.00000 -0.00244 -0.00240 0.01595 D8 -2.76624 0.00063 0.00000 0.03516 0.03513 -2.73111 D9 1.35333 0.00017 0.00000 -0.00927 -0.00922 1.34412 D10 -1.33189 0.00014 0.00000 0.01033 0.01030 -1.32159 D11 2.16671 0.00040 0.00000 0.04794 0.04783 2.21454 D12 0.00309 -0.00006 0.00000 0.00351 0.00348 0.00658 D13 0.14953 0.00077 0.00000 0.03402 0.03459 0.18413 D14 2.08857 0.00083 0.00000 0.02084 0.02089 2.10946 D15 -2.08654 0.00113 0.00000 0.01542 0.01527 -2.07126 D16 -1.99225 0.00020 0.00000 0.01330 0.01316 -1.97909 D17 2.16372 0.00028 0.00000 0.01925 0.01925 2.18297 D18 0.14551 0.00070 0.00000 0.03283 0.03330 0.17881 D19 -1.92488 -0.00051 0.00000 -0.02800 -0.02825 -1.95312 D20 1.55506 -0.00036 0.00000 0.00594 0.00556 1.56062 D21 0.10556 0.00030 0.00000 0.00859 0.00851 0.11407 D22 2.03866 -0.00073 0.00000 -0.00675 -0.00686 2.03180 D23 -0.21405 -0.00076 0.00000 -0.02463 -0.02509 -0.23913 D24 -0.20562 -0.00066 0.00000 -0.02421 -0.02470 -0.23032 D25 -2.19993 -0.00054 0.00000 -0.01854 -0.01876 -2.21868 D26 1.96493 -0.00054 0.00000 -0.01518 -0.01540 1.94953 D27 0.09978 0.00023 0.00000 0.00805 0.00799 0.10777 D28 -0.31875 0.00082 0.00000 0.02267 0.02213 -0.29662 D29 1.76558 0.00004 0.00000 0.00718 0.00717 1.77275 D30 1.34705 0.00063 0.00000 0.02180 0.02131 1.36836 D31 -1.71289 -0.00061 0.00000 -0.01702 -0.01696 -1.72985 D32 -2.13142 -0.00002 0.00000 -0.00240 -0.00282 -2.13424 D33 1.47861 0.00084 0.00000 -0.00062 -0.00063 1.47799 D34 -1.50502 0.00157 0.00000 0.01257 0.01252 -1.49250 D35 -2.82518 0.00071 0.00000 0.04148 0.04133 -2.78385 D36 0.47436 0.00143 0.00000 0.05468 0.05449 0.52885 D37 -0.04560 -0.00002 0.00000 0.01544 0.01536 -0.03024 D38 -3.02923 0.00071 0.00000 0.02864 0.02851 -3.00072 D39 2.96926 -0.00042 0.00000 -0.00528 -0.00535 2.96392 D40 -0.01253 -0.00002 0.00000 0.00415 0.00401 -0.00851 D41 -0.01760 0.00031 0.00000 0.00792 0.00784 -0.00975 D42 -2.99938 0.00071 0.00000 0.01736 0.01720 -2.98218 D43 1.48233 -0.00071 0.00000 0.00167 0.00170 1.48404 D44 3.01095 -0.00017 0.00000 -0.01872 -0.01863 2.99232 D45 -0.47767 -0.00142 0.00000 -0.05356 -0.05353 -0.53120 D46 -1.49601 -0.00031 0.00000 0.01098 0.01092 -1.48509 D47 0.03261 0.00023 0.00000 -0.00942 -0.00942 0.02319 D48 2.82717 -0.00102 0.00000 -0.04425 -0.04431 2.78285 D49 -0.06900 -0.00028 0.00000 -0.01377 -0.01361 -0.08261 D50 1.68310 0.00152 0.00000 0.03202 0.03241 1.71552 D51 -1.78148 0.00039 0.00000 -0.00021 0.00012 -1.78136 Item Value Threshold Converged? Maximum Force 0.006277 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.102996 0.001800 NO RMS Displacement 0.023401 0.001200 NO Predicted change in Energy=-2.594168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851502 1.401764 -3.336292 2 1 0 1.462730 0.582281 -2.983955 3 1 0 1.394911 2.317799 -3.527576 4 6 0 -0.512059 1.409885 -3.118344 5 1 0 -1.073415 2.335324 -3.148481 6 1 0 -0.989079 0.607117 -2.572370 7 6 0 -1.514058 0.722564 -4.815662 8 1 0 -1.194113 1.666637 -5.243189 9 1 0 -2.549492 0.717414 -4.502775 10 6 0 -0.836671 -0.453378 -5.062643 11 1 0 -1.330320 -1.413424 -4.918104 12 6 0 0.555201 -0.441969 -5.304426 13 1 0 1.084950 -1.393584 -5.328162 14 6 0 1.255496 0.745571 -5.307054 15 1 0 2.335085 0.763293 -5.353808 16 1 0 0.786842 1.675627 -5.610540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081339 0.000000 3 H 1.082129 1.819930 0.000000 4 C 1.380894 2.145410 2.151352 0.000000 5 H 2.147583 3.087436 2.497330 1.082805 0.000000 6 H 2.145409 2.486240 3.085816 1.081698 1.823653 7 C 2.871537 3.498014 3.558939 2.087415 2.361070 8 H 2.809085 3.652230 3.173387 2.246350 2.202161 9 H 3.660024 4.292202 4.366985 2.558768 2.574984 10 C 3.044959 3.268147 3.875025 2.712457 3.390712 11 H 3.897148 3.940165 4.825192 3.446702 4.153393 12 C 2.713061 2.693934 3.388012 3.057345 3.874770 13 H 3.440351 3.089024 4.136732 3.910648 4.828488 14 C 2.116059 2.338033 2.378630 2.890677 3.551138 15 H 2.584383 2.531792 2.575954 3.677175 4.353461 16 H 2.291590 2.924239 2.262934 2.822907 3.155550 6 7 8 9 10 6 H 0.000000 7 C 2.306792 0.000000 8 H 2.880606 1.084628 0.000000 9 H 2.484655 1.081687 1.812812 0.000000 10 C 2.710966 1.379382 2.157504 2.148945 0.000000 11 H 3.114723 2.146322 3.100162 2.489849 1.089159 12 C 3.309004 2.424223 2.740450 3.409681 1.412762 13 H 3.987329 3.390513 3.816582 4.283310 2.155716 14 C 3.540590 2.812903 2.617828 3.889163 2.423711 15 H 4.337148 3.886794 3.644654 4.958372 3.409560 16 H 3.677782 2.614250 2.014748 3.643685 2.732883 11 12 13 14 15 11 H 0.000000 12 C 2.155958 0.000000 13 H 2.449912 1.089389 0.000000 14 C 3.391015 1.378648 2.146046 0.000000 15 H 4.285222 2.150136 2.493113 1.080746 0.000000 16 H 3.808422 2.152109 3.096556 1.084778 1.815302 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 -1.396066 -0.787305 -0.274513 2 1 0 -1.128354 -1.305253 -1.185202 3 1 0 -1.901479 -1.401061 0.459560 4 6 0 -1.497749 0.589610 -0.249346 5 1 0 -2.076126 1.089480 0.517514 6 1 0 -1.332582 1.172269 -1.145615 7 6 0 0.260896 1.425295 0.503050 8 1 0 -0.079588 1.004028 1.442743 9 1 0 0.083131 2.488659 0.415279 10 6 0 1.206971 0.792557 -0.276231 11 1 0 1.774184 1.354069 -1.017340 12 6 0 1.311601 -0.616323 -0.274557 13 1 0 1.948743 -1.089613 -1.020758 14 6 0 0.476440 -1.379319 0.513487 15 1 0 0.448220 -2.456240 0.427129 16 1 0 0.091296 -1.003421 1.455352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4303639 3.8938549 2.4668971 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 144.3568572750 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: "\\icnas3.cc.ic.ac.uk\ja1915\Transitionstateexcercise1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999116 0.002200 -0.005894 0.041554 Ang= 4.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113653804776 A.U. after 15 cycles NFock= 14 Conv=0.19D-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=3.52D-01 Max=3.84D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.27D-02 Max=2.26D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.72D-03 Max=3.22D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.70D-04 Max=9.12D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.99D-04 Max=1.24D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.32D-05 Max=3.43D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=7.59D-06 Max=8.48D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.74D-06 Max=1.54D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 22 RMS=2.01D-07 Max=1.59D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.73D-08 Max=1.79D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.00D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.11 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. Calling FoFJK, ICntrl= 100127 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 0.000372148 -0.000508133 0.000736660 2 1 0.000953347 0.000200406 0.002827872 3 1 -0.000061894 0.000163780 0.000325202 4 6 0.000949952 -0.000603527 0.001621487 5 1 0.000057622 0.000359197 0.001410521 6 1 0.000037784 0.000311356 0.003365493 7 6 -0.000333560 -0.000154568 -0.001477648 8 1 -0.001692424 0.000565974 -0.004201438 9 1 -0.000036546 -0.000165889 0.000086389 10 6 0.000203843 -0.000431114 -0.000849970 11 1 -0.000088476 0.000050813 -0.000137987 12 6 -0.000192127 -0.000499061 -0.000429171 13 1 -0.000001741 0.000034346 -0.000265761 14 6 -0.001050215 -0.000217758 -0.000601315 15 1 0.000048327 -0.000035860 0.000199119 16 1 0.000833959 0.000930039 -0.002609453 ------------------------------------------------------------------- Cartesian Forces: Max 0.004201438 RMS 0.001137451 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002716678 RMS 0.000546542 Search for a saddle point. Step number 7 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 0 0 0 0 0 0 Eigenvalues --- -0.10828 0.00247 0.00641 0.00846 0.01019 Eigenvalues --- 0.01195 0.01353 0.01481 0.01563 0.01666 Eigenvalues --- 0.01892 0.02199 0.02342 0.02446 0.02865 Eigenvalues --- 0.03548 0.04201 0.04415 0.04879 0.05220 Eigenvalues --- 0.06385 0.06510 0.07636 0.08421 0.09579 Eigenvalues --- 0.10710 0.10941 0.13530 0.20725 0.21036 Eigenvalues --- 0.23141 0.24670 0.25940 0.26556 0.27009 Eigenvalues --- 0.27467 0.27743 0.27906 0.39146 0.55759 Eigenvalues --- 0.56132 0.65030 Eigenvectors required to have negative eigenvalues: R5 R10 R4 A30 D4 1 -0.27548 -0.24080 -0.21967 0.21424 -0.21171 A34 A14 R8 A20 D11 1 -0.21028 0.19364 -0.19363 -0.19044 0.18758 RFO step: Lambda0=2.297105629D-05 Lambda=-1.41410360D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02008677 RMS(Int)= 0.00036923 Iteration 2 RMS(Cart)= 0.00034725 RMS(Int)= 0.00018209 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04343 0.00041 0.00000 0.00330 0.00332 2.04675 R2 2.04493 0.00005 0.00000 0.00089 0.00089 2.04582 R3 2.60951 0.00071 0.00000 0.00127 0.00129 2.61080 R4 4.33048 0.00179 0.00000 0.07345 0.07338 4.40386 R5 4.41824 0.00220 0.00000 0.07327 0.07324 4.49148 R6 2.04620 0.00003 0.00000 0.00015 -0.00017 2.04604 R7 2.04411 0.00049 0.00000 0.00255 0.00253 2.04664 R8 4.24499 0.00236 0.00000 0.13694 0.13684 4.38182 R9 4.16148 0.00157 0.00000 0.11083 0.11112 4.27260 R10 4.35920 0.00272 0.00000 0.11345 0.11344 4.47265 R11 2.04965 0.00057 0.00000 0.00104 0.00115 2.05080 R12 2.04409 0.00006 0.00000 0.00043 0.00043 2.04452 R13 2.60665 0.00062 0.00000 0.00056 0.00058 2.60724 R14 2.05821 -0.00002 0.00000 0.00080 0.00080 2.05901 R15 2.66973 0.00015 0.00000 -0.00253 -0.00254 2.66719 R16 2.05865 -0.00003 0.00000 0.00045 0.00045 2.05909 R17 2.60527 0.00058 0.00000 0.00154 0.00150 2.60677 R18 2.04231 0.00004 0.00000 0.00177 0.00177 2.04409 R19 2.04993 0.00037 0.00000 0.00124 0.00129 2.05123 A1 1.99903 -0.00002 0.00000 -0.00446 -0.00443 1.99461 A2 2.10736 -0.00020 0.00000 -0.00196 -0.00245 2.10491 A3 2.01516 0.00021 0.00000 0.02772 0.02754 2.04270 A4 2.11623 0.00012 0.00000 -0.00438 -0.00443 2.11179 A5 1.30526 -0.00004 0.00000 -0.01890 -0.01868 1.28658 A6 1.69922 0.00012 0.00000 0.01497 0.01475 1.71397 A7 1.12986 -0.00021 0.00000 -0.03098 -0.03114 1.09873 A8 2.10895 0.00019 0.00000 0.00074 0.00049 2.10944 A9 2.10686 -0.00015 0.00000 -0.00078 -0.00113 2.10573 A10 1.72257 0.00031 0.00000 0.00239 0.00248 1.72505 A11 2.00392 -0.00008 0.00000 -0.00927 -0.00903 1.99489 A12 2.01348 0.00006 0.00000 0.02467 0.02456 2.03804 A13 1.12893 -0.00005 0.00000 -0.02783 -0.02783 1.10110 A14 1.93879 -0.00017 0.00000 0.03869 0.03874 1.97754 A15 1.50707 0.00001 0.00000 -0.01260 -0.01247 1.49460 A16 1.59050 0.00039 0.00000 -0.00747 -0.00774 1.58275 A17 1.98289 -0.00005 0.00000 -0.00373 -0.00379 1.97910 A18 2.12539 -0.00005 0.00000 0.00022 0.00018 2.12558 A19 2.11509 0.00001 0.00000 -0.00357 -0.00369 2.11140 A20 1.17800 0.00010 0.00000 -0.03765 -0.03764 1.14037 A21 1.47619 0.00000 0.00000 -0.04450 -0.04429 1.43189 A22 2.10031 -0.00015 0.00000 -0.00303 -0.00306 2.09725 A23 2.10317 0.00022 0.00000 0.00326 0.00325 2.10642 A24 2.06731 -0.00011 0.00000 -0.00165 -0.00164 2.06567 A25 2.06663 -0.00011 0.00000 -0.00102 -0.00100 2.06563 A26 2.10334 0.00024 0.00000 0.00296 0.00287 2.10622 A27 2.10063 -0.00015 0.00000 -0.00313 -0.00309 2.09754 A28 1.55377 0.00061 0.00000 0.01521 0.01479 1.56856 A29 1.52637 -0.00021 0.00000 -0.02431 -0.02405 1.50232 A30 1.95644 -0.00002 0.00000 0.02767 0.02746 1.98389 A31 2.11955 -0.00003 0.00000 -0.00668 -0.00665 2.11290 A32 2.11718 -0.00001 0.00000 0.00690 0.00647 2.12365 A33 1.98822 -0.00011 0.00000 -0.00805 -0.00793 1.98029 A34 1.16766 -0.00004 0.00000 -0.03087 -0.03102 1.13665 D1 -1.55497 -0.00022 0.00000 -0.00684 -0.00654 -1.56151 D2 1.94907 0.00002 0.00000 0.02511 0.02540 1.97447 D3 -0.08651 -0.00018 0.00000 -0.01973 -0.01958 -0.10609 D4 2.77068 -0.00015 0.00000 -0.04430 -0.04425 2.72644 D5 0.02362 -0.00002 0.00000 -0.01451 -0.01448 0.00915 D6 -2.18434 -0.00027 0.00000 -0.04869 -0.04860 -2.23294 D7 0.01595 0.00013 0.00000 -0.01021 -0.01019 0.00576 D8 -2.73111 0.00026 0.00000 0.01958 0.01958 -2.71153 D9 1.34412 0.00001 0.00000 -0.01460 -0.01454 1.32957 D10 -1.32159 0.00011 0.00000 0.00297 0.00293 -1.31866 D11 2.21454 0.00023 0.00000 0.03276 0.03270 2.24723 D12 0.00658 -0.00001 0.00000 -0.00142 -0.00143 0.00515 D13 0.18413 0.00043 0.00000 0.04506 0.04550 0.22963 D14 2.10946 0.00037 0.00000 0.02925 0.02929 2.13875 D15 -2.07126 0.00047 0.00000 0.02131 0.02116 -2.05010 D16 -1.97909 0.00013 0.00000 0.02192 0.02183 -1.95726 D17 2.18297 0.00019 0.00000 0.02842 0.02847 2.21143 D18 0.17881 0.00040 0.00000 0.04371 0.04412 0.22293 D19 -1.95312 -0.00022 0.00000 -0.02203 -0.02232 -1.97545 D20 1.56062 -0.00017 0.00000 0.00405 0.00370 1.56433 D21 0.11407 0.00015 0.00000 0.00376 0.00371 0.11777 D22 2.03180 -0.00030 0.00000 0.00078 0.00072 2.03252 D23 -0.23913 -0.00038 0.00000 -0.01482 -0.01504 -0.25417 D24 -0.23032 -0.00034 0.00000 -0.01590 -0.01623 -0.24655 D25 -2.21868 -0.00028 0.00000 -0.01084 -0.01094 -2.22963 D26 1.94953 -0.00026 0.00000 -0.00793 -0.00810 1.94143 D27 0.10777 0.00012 0.00000 0.00424 0.00431 0.11209 D28 -0.29662 0.00036 0.00000 0.01417 0.01375 -0.28287 D29 1.77275 0.00002 0.00000 0.00627 0.00633 1.77908 D30 1.36836 0.00026 0.00000 0.01619 0.01576 1.38412 D31 -1.72985 -0.00023 0.00000 -0.01505 -0.01501 -1.74486 D32 -2.13424 0.00001 0.00000 -0.00512 -0.00557 -2.13981 D33 1.47799 0.00031 0.00000 -0.00400 -0.00401 1.47397 D34 -1.49250 0.00059 0.00000 0.00584 0.00578 -1.48673 D35 -2.78385 0.00035 0.00000 0.03804 0.03798 -2.74588 D36 0.52885 0.00063 0.00000 0.04789 0.04776 0.57661 D37 -0.03024 0.00006 0.00000 0.01519 0.01512 -0.01512 D38 -3.00072 0.00035 0.00000 0.02503 0.02491 -2.97582 D39 2.96392 -0.00015 0.00000 -0.00155 -0.00157 2.96235 D40 -0.00851 0.00002 0.00000 0.00672 0.00666 -0.00186 D41 -0.00975 0.00013 0.00000 0.00825 0.00820 -0.00155 D42 -2.98218 0.00030 0.00000 0.01653 0.01642 -2.96576 D43 1.48404 -0.00026 0.00000 0.00090 0.00094 1.48497 D44 2.99232 -0.00013 0.00000 -0.01793 -0.01786 2.97446 D45 -0.53120 -0.00063 0.00000 -0.04433 -0.04430 -0.57550 D46 -1.48509 -0.00009 0.00000 0.00912 0.00909 -1.47600 D47 0.02319 0.00004 0.00000 -0.00970 -0.00971 0.01348 D48 2.78285 -0.00046 0.00000 -0.03611 -0.03614 2.74671 D49 -0.08261 -0.00016 0.00000 -0.01863 -0.01844 -0.10104 D50 1.71552 0.00061 0.00000 0.02480 0.02513 1.74064 D51 -1.78136 0.00015 0.00000 0.00022 0.00050 -1.78086 Item Value Threshold Converged? Maximum Force 0.002717 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.093916 0.001800 NO RMS Displacement 0.020112 0.001200 NO Predicted change in Energy=-7.604915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.856940 1.396680 -3.332079 2 1 0 1.479693 0.599283 -2.945515 3 1 0 1.388439 2.317427 -3.536416 4 6 0 -0.506054 1.397016 -3.106236 5 1 0 -1.073411 2.318758 -3.134057 6 1 0 -0.970810 0.604770 -2.532375 7 6 0 -1.522610 0.728169 -4.830666 8 1 0 -1.229421 1.665253 -5.292888 9 1 0 -2.552438 0.716360 -4.499232 10 6 0 -0.841550 -0.446724 -5.074250 11 1 0 -1.333544 -1.406689 -4.920628 12 6 0 0.549718 -0.436936 -5.311671 13 1 0 1.078120 -1.389677 -5.330670 14 6 0 1.256151 0.747880 -5.307097 15 1 0 2.337472 0.753013 -5.334639 16 1 0 0.810817 1.678339 -5.644959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083095 0.000000 3 H 1.082599 1.819206 0.000000 4 C 1.381578 2.146020 2.149724 0.000000 5 H 2.148417 3.083908 2.494514 1.082717 0.000000 6 H 2.146466 2.485091 3.083399 1.083037 1.819424 7 C 2.890489 3.547426 3.560201 2.110546 2.368593 8 H 2.875727 3.739753 3.219272 2.318762 2.260964 9 H 3.667280 4.322711 4.361301 2.567376 2.572723 10 C 3.052567 3.318706 3.870183 2.717538 3.386147 11 H 3.896227 3.979862 4.816044 3.440570 4.139862 12 C 2.715754 2.745414 3.382529 3.056465 3.869160 13 H 3.436142 3.131483 4.130165 3.901714 4.817331 14 C 2.116839 2.376788 2.369871 2.893188 3.551988 15 H 2.572262 2.543095 2.565475 3.669627 4.350660 16 H 2.330424 2.983078 2.277725 2.873744 3.203916 6 7 8 9 10 6 H 0.000000 7 C 2.366823 0.000000 8 H 2.968490 1.085235 0.000000 9 H 2.526366 1.081913 1.811259 0.000000 10 C 2.753810 1.379691 2.158400 2.147218 0.000000 11 H 3.143453 2.145101 3.096167 2.484072 1.089583 12 C 3.334912 2.425567 2.754067 3.407861 1.411415 13 H 4.000798 3.391027 3.828677 4.278742 2.154077 14 C 3.560747 2.819377 2.649499 3.893455 2.425211 15 H 4.338132 3.892921 3.681936 4.960894 3.407837 16 H 3.743651 2.647787 2.070434 3.680975 2.751712 11 12 13 14 15 11 H 0.000000 12 C 2.154068 0.000000 13 H 2.446333 1.089626 0.000000 14 C 3.390877 1.379441 2.145087 0.000000 15 H 4.279261 2.147690 2.485377 1.081684 0.000000 16 H 3.826270 2.157230 3.095634 1.085463 1.811962 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 -1.444142 -0.712314 -0.260020 2 1 0 -1.260834 -1.253914 -1.179891 3 1 0 -1.965258 -1.284322 0.497122 4 6 0 -1.467493 0.669029 -0.249846 5 1 0 -2.003827 1.209791 0.519697 6 1 0 -1.311309 1.230605 -1.162649 7 6 0 0.355807 1.415230 0.507228 8 1 0 0.038608 1.038110 1.474130 9 1 0 0.227874 2.484190 0.400031 10 6 0 1.249261 0.724045 -0.284953 11 1 0 1.829786 1.249778 -1.042440 12 6 0 1.271397 -0.687195 -0.283266 13 1 0 1.867013 -1.196271 -1.040476 14 6 0 0.401553 -1.403772 0.512189 15 1 0 0.304859 -2.476100 0.408252 16 1 0 0.074788 -1.032004 1.478233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4030105 3.8687258 2.4569491 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 144.0840565213 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: "\\icnas3.cc.ic.ac.uk\ja1915\Transitionstateexcercise1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999585 0.001275 -0.005041 0.028350 Ang= 3.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112876628248 A.U. after 15 cycles NFock= 14 Conv=0.22D-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=3.90D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.28D-02 Max=2.22D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.87D-03 Max=3.21D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.38D-04 Max=8.77D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.69D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.82D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.29D-06 Max=3.73D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=7.37D-07 Max=8.70D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 21 RMS=1.63D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.39D-08 Max=2.16D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.31D-09 Max=2.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.42 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. Calling FoFJK, ICntrl= 100127 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 -0.000114895 -0.000068694 0.000159794 2 1 0.000191959 0.000073961 0.000258043 3 1 -0.000012832 0.000016577 -0.000004853 4 6 0.000347839 -0.000014517 0.000398063 5 1 -0.000052174 0.000082783 0.000208109 6 1 -0.000044670 -0.000017482 0.000371757 7 6 -0.000091745 -0.000171278 -0.000303754 8 1 -0.000206368 0.000124514 -0.000636570 9 1 -0.000003149 -0.000013902 0.000030628 10 6 -0.000093463 0.000014020 -0.000032954 11 1 -0.000010570 -0.000001272 -0.000015107 12 6 0.000065315 -0.000040987 -0.000087674 13 1 -0.000001324 -0.000002463 -0.000033437 14 6 -0.000153101 -0.000114088 -0.000089737 15 1 0.000010233 -0.000016119 0.000023165 16 1 0.000168945 0.000148948 -0.000245475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636570 RMS 0.000170896 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000374191 RMS 0.000077329 Search for a saddle point. Step number 8 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 0 0 0 0 0 0 0 Eigenvalues --- -0.10955 0.00229 0.00648 0.00783 0.00995 Eigenvalues --- 0.01126 0.01323 0.01412 0.01534 0.01651 Eigenvalues --- 0.01885 0.02196 0.02302 0.02460 0.02884 Eigenvalues --- 0.03431 0.04137 0.04349 0.04933 0.05231 Eigenvalues --- 0.06380 0.06486 0.07624 0.08361 0.09431 Eigenvalues --- 0.10739 0.10958 0.13431 0.20626 0.20886 Eigenvalues --- 0.23185 0.24626 0.25957 0.26544 0.26969 Eigenvalues --- 0.27504 0.27683 0.27873 0.39168 0.55701 Eigenvalues --- 0.55972 0.64808 Eigenvectors required to have negative eigenvalues: R5 R10 R4 D4 A30 1 -0.28501 -0.25202 -0.23067 -0.21406 0.21045 R8 A34 A14 D8 A20 1 -0.20646 -0.20597 0.18824 0.18548 -0.18404 RFO step: Lambda0=1.339577763D-06 Lambda=-3.38534451D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00577221 RMS(Int)= 0.00002560 Iteration 2 RMS(Cart)= 0.00003227 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04675 0.00006 0.00000 0.00043 0.00043 2.04719 R2 2.04582 0.00001 0.00000 0.00036 0.00036 2.04618 R3 2.61080 0.00004 0.00000 0.00033 0.00033 2.61113 R4 4.40386 0.00020 0.00000 0.00463 0.00462 4.40848 R5 4.49148 0.00024 0.00000 0.00120 0.00121 4.49268 R6 2.04604 0.00005 0.00000 0.00016 0.00016 2.04620 R7 2.04664 0.00010 0.00000 0.00055 0.00054 2.04718 R8 4.38182 0.00037 0.00000 0.02621 0.02620 4.40803 R9 4.27260 0.00026 0.00000 0.02686 0.02687 4.29947 R10 4.47265 0.00037 0.00000 0.01943 0.01943 4.49208 R11 2.05080 0.00014 0.00000 0.00059 0.00059 2.05139 R12 2.04452 0.00001 0.00000 0.00002 0.00002 2.04454 R13 2.60724 0.00001 0.00000 0.00015 0.00014 2.60738 R14 2.05901 0.00000 0.00000 0.00016 0.00016 2.05917 R15 2.66719 0.00012 0.00000 -0.00057 -0.00057 2.66661 R16 2.05909 0.00000 0.00000 0.00008 0.00008 2.05918 R17 2.60677 0.00007 0.00000 0.00059 0.00059 2.60736 R18 2.04409 0.00001 0.00000 0.00044 0.00044 2.04452 R19 2.05123 0.00007 0.00000 0.00017 0.00018 2.05140 A1 1.99461 -0.00002 0.00000 -0.00133 -0.00134 1.99327 A2 2.10491 0.00000 0.00000 0.00084 0.00084 2.10574 A3 2.04270 -0.00002 0.00000 0.00034 0.00031 2.04301 A4 2.11179 0.00002 0.00000 -0.00162 -0.00162 2.11017 A5 1.28658 -0.00002 0.00000 -0.00423 -0.00421 1.28238 A6 1.71397 0.00004 0.00000 0.00699 0.00697 1.72094 A7 1.09873 0.00002 0.00000 -0.00233 -0.00236 1.09637 A8 2.10944 0.00005 0.00000 0.00065 0.00065 2.11009 A9 2.10573 0.00000 0.00000 0.00001 0.00001 2.10575 A10 1.72505 0.00004 0.00000 -0.00378 -0.00377 1.72127 A11 1.99489 -0.00004 0.00000 -0.00165 -0.00165 1.99324 A12 2.03804 -0.00003 0.00000 0.00488 0.00488 2.04292 A13 1.10110 0.00004 0.00000 -0.00472 -0.00474 1.09637 A14 1.97754 -0.00005 0.00000 0.00895 0.00895 1.98649 A15 1.49460 0.00000 0.00000 0.00049 0.00048 1.49508 A16 1.58275 0.00005 0.00000 -0.00606 -0.00606 1.57669 A17 1.97910 -0.00001 0.00000 -0.00049 -0.00050 1.97861 A18 2.12558 0.00000 0.00000 -0.00037 -0.00037 2.12521 A19 2.11140 0.00000 0.00000 -0.00029 -0.00029 2.11111 A20 1.14037 0.00003 0.00000 -0.00762 -0.00763 1.13274 A21 1.43189 0.00001 0.00000 -0.01183 -0.01182 1.42008 A22 2.09725 -0.00002 0.00000 -0.00039 -0.00039 2.09686 A23 2.10642 0.00003 0.00000 0.00041 0.00040 2.10683 A24 2.06567 -0.00002 0.00000 -0.00022 -0.00021 2.06546 A25 2.06563 -0.00002 0.00000 -0.00018 -0.00018 2.06545 A26 2.10622 0.00003 0.00000 0.00062 0.00061 2.10683 A27 2.09754 -0.00002 0.00000 -0.00067 -0.00067 2.09687 A28 1.56856 0.00010 0.00000 0.00771 0.00769 1.57625 A29 1.50232 -0.00003 0.00000 -0.00698 -0.00696 1.49536 A30 1.98389 -0.00005 0.00000 0.00262 0.00259 1.98648 A31 2.11290 0.00000 0.00000 -0.00173 -0.00172 2.11117 A32 2.12365 0.00000 0.00000 0.00156 0.00155 2.12520 A33 1.98029 -0.00001 0.00000 -0.00164 -0.00164 1.97864 A34 1.13665 0.00003 0.00000 -0.00381 -0.00384 1.13281 D1 -1.56151 0.00000 0.00000 -0.00229 -0.00229 -1.56380 D2 1.97447 -0.00001 0.00000 0.00363 0.00363 1.97809 D3 -0.10609 -0.00004 0.00000 -0.00780 -0.00779 -0.11387 D4 2.72644 0.00001 0.00000 -0.01190 -0.01190 2.71454 D5 0.00915 -0.00002 0.00000 -0.00879 -0.00879 0.00035 D6 -2.23294 -0.00001 0.00000 -0.01202 -0.01202 -2.24496 D7 0.00576 0.00002 0.00000 -0.00570 -0.00570 0.00006 D8 -2.71153 -0.00002 0.00000 -0.00259 -0.00260 -2.71413 D9 1.32957 -0.00001 0.00000 -0.00582 -0.00583 1.32374 D10 -1.31866 0.00002 0.00000 -0.00485 -0.00485 -1.32351 D11 2.24723 -0.00002 0.00000 -0.00174 -0.00174 2.24549 D12 0.00515 -0.00001 0.00000 -0.00497 -0.00497 0.00018 D13 0.22963 0.00009 0.00000 0.01731 0.01731 0.24694 D14 2.13875 0.00007 0.00000 0.01391 0.01392 2.15266 D15 -2.05010 0.00008 0.00000 0.01045 0.01044 -2.03966 D16 -1.95726 0.00004 0.00000 0.01038 0.01037 -1.94689 D17 2.21143 0.00005 0.00000 0.01244 0.01245 2.22388 D18 0.22293 0.00008 0.00000 0.01705 0.01708 0.24000 D19 -1.97545 0.00000 0.00000 -0.00274 -0.00273 -1.97817 D20 1.56433 -0.00006 0.00000 -0.00032 -0.00032 1.56401 D21 0.11777 0.00002 0.00000 -0.00358 -0.00357 0.11421 D22 2.03252 -0.00003 0.00000 0.00664 0.00664 2.03916 D23 -0.25417 -0.00005 0.00000 0.00652 0.00652 -0.24765 D24 -0.24655 -0.00004 0.00000 0.00583 0.00584 -0.24071 D25 -2.22963 -0.00003 0.00000 0.00521 0.00521 -2.22442 D26 1.94143 -0.00003 0.00000 0.00502 0.00501 1.94644 D27 0.11209 0.00002 0.00000 -0.00313 -0.00312 0.10897 D28 -0.28287 0.00003 0.00000 -0.00377 -0.00377 -0.28664 D29 1.77908 0.00000 0.00000 0.00148 0.00149 1.78057 D30 1.38412 0.00001 0.00000 0.00084 0.00084 1.38496 D31 -1.74486 -0.00001 0.00000 -0.00172 -0.00171 -1.74656 D32 -2.13981 0.00001 0.00000 -0.00236 -0.00236 -2.14217 D33 1.47397 0.00005 0.00000 -0.00021 -0.00022 1.47376 D34 -1.48673 0.00008 0.00000 0.00109 0.00109 -1.48564 D35 -2.74588 0.00003 0.00000 0.00634 0.00634 -2.73954 D36 0.57661 0.00006 0.00000 0.00764 0.00764 0.58426 D37 -0.01512 0.00002 0.00000 0.00285 0.00285 -0.01227 D38 -2.97582 0.00005 0.00000 0.00415 0.00416 -2.97166 D39 2.96235 -0.00001 0.00000 0.00027 0.00026 2.96261 D40 -0.00186 0.00002 0.00000 0.00183 0.00183 -0.00003 D41 -0.00155 0.00002 0.00000 0.00156 0.00156 0.00000 D42 -2.96576 0.00005 0.00000 0.00313 0.00313 -2.96263 D43 1.48497 -0.00005 0.00000 0.00054 0.00053 1.48550 D44 2.97446 -0.00002 0.00000 -0.00286 -0.00287 2.97158 D45 -0.57550 -0.00006 0.00000 -0.00855 -0.00856 -0.58406 D46 -1.47600 -0.00002 0.00000 0.00208 0.00207 -1.47392 D47 0.01348 0.00001 0.00000 -0.00132 -0.00133 0.01216 D48 2.74671 -0.00004 0.00000 -0.00701 -0.00701 2.73970 D49 -0.10104 -0.00004 0.00000 -0.00760 -0.00760 -0.10864 D50 1.74064 0.00006 0.00000 0.00564 0.00564 1.74629 D51 -1.78086 0.00002 0.00000 0.00026 0.00026 -1.78059 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.019189 0.001800 NO RMS Displacement 0.005772 0.001200 NO Predicted change in Energy=-1.633707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857547 1.399092 -3.333524 2 1 0 1.487901 0.609437 -2.942766 3 1 0 1.381550 2.323540 -3.541500 4 6 0 -0.504840 1.391947 -3.103110 5 1 0 -1.077429 2.310690 -3.125687 6 1 0 -0.963513 0.596756 -2.527889 7 6 0 -1.523773 0.731068 -4.834120 8 1 0 -1.232850 1.666325 -5.302172 9 1 0 -2.552885 0.720154 -4.500396 10 6 0 -0.843625 -0.444750 -5.076215 11 1 0 -1.336866 -1.403992 -4.921476 12 6 0 0.547664 -0.437159 -5.311782 13 1 0 1.074493 -1.390841 -5.329761 14 6 0 1.257078 0.746229 -5.305002 15 1 0 2.338736 0.746894 -5.328595 16 1 0 0.818322 1.677532 -5.649384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083325 0.000000 3 H 1.082791 1.818775 0.000000 4 C 1.381753 2.146870 2.149073 0.000000 5 H 2.149032 3.083609 2.493921 1.082800 0.000000 6 H 2.146870 2.486306 3.083587 1.083323 1.818766 7 C 2.892875 3.558398 3.556365 2.114564 2.369213 8 H 2.883877 3.753171 3.219780 2.332628 2.275181 9 H 3.667913 4.332023 4.355468 2.568696 2.568384 10 C 3.054621 3.331506 3.869131 2.716868 3.384031 11 H 3.897989 3.993557 4.815455 3.437440 4.134129 12 C 2.716864 2.755295 3.383892 3.054771 3.869188 13 H 3.437405 3.141618 4.133858 3.898227 4.815604 14 C 2.114848 2.377426 2.369250 2.893032 3.556245 15 H 2.568967 2.536730 2.568215 3.668079 4.355278 16 H 2.332869 2.985791 2.275462 2.883718 3.219287 6 7 8 9 10 6 H 0.000000 7 C 2.377106 0.000000 8 H 2.985493 1.085548 0.000000 9 H 2.536161 1.081925 1.811236 0.000000 10 C 2.755553 1.379768 2.158516 2.147123 0.000000 11 H 3.141917 2.145005 3.095577 2.483547 1.089668 12 C 3.332071 2.425648 2.755897 3.407510 1.411112 13 H 3.994308 3.391039 3.830255 4.278086 2.153730 14 C 3.558894 2.820477 2.654492 3.894084 2.425640 15 H 4.332592 3.894064 3.688127 4.961309 3.407511 16 H 3.753232 2.654404 2.080382 3.688060 2.755843 11 12 13 14 15 11 H 0.000000 12 C 2.153732 0.000000 13 H 2.445715 1.089670 0.000000 14 C 3.391030 1.379754 2.144998 0.000000 15 H 4.278096 2.147138 2.483591 1.081916 0.000000 16 H 3.830206 2.158506 3.095593 1.085556 1.811257 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 -1.455915 -0.691898 -0.254195 2 1 0 -1.291639 -1.243830 -1.171789 3 1 0 -1.983023 -1.248603 0.510444 4 6 0 -1.456971 0.689854 -0.253866 5 1 0 -1.984915 1.245317 0.511113 6 1 0 -1.293863 1.242475 -1.171251 7 6 0 0.378533 1.410491 0.509670 8 1 0 0.063307 1.040287 1.480235 9 1 0 0.264075 2.480825 0.400828 10 6 0 1.259667 0.706448 -0.285117 11 1 0 1.845431 1.224169 -1.044209 12 6 0 1.260744 -0.704663 -0.285059 13 1 0 1.847305 -1.221546 -1.044111 14 6 0 0.380724 -1.409985 0.509802 15 1 0 0.267807 -2.480482 0.401048 16 1 0 0.064824 -1.040095 1.480276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991893 3.8662932 2.4557202 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 144.0478117075 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: "\\icnas3.cc.ic.ac.uk\ja1915\Transitionstateexcercise1PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000205 -0.000632 0.007416 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860185374 A.U. after 14 cycles NFock= 13 Conv=0.16D-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=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.06D-08 Max=2.77D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.80D-09 Max=9.10D-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. Calling FoFJK, ICntrl= 100127 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 0.000004416 -0.000000190 -0.000006143 2 1 0.000002062 0.000001362 0.000003034 3 1 -0.000000109 0.000001415 0.000001440 4 6 0.000000303 0.000004538 0.000007434 5 1 -0.000001086 0.000001618 0.000003303 6 1 -0.000000678 -0.000003981 0.000004667 7 6 -0.000007580 -0.000002300 -0.000001137 8 1 0.000000041 0.000005104 -0.000008744 9 1 -0.000000677 -0.000000271 -0.000000276 10 6 0.000003787 -0.000004622 -0.000001530 11 1 -0.000000036 0.000000217 -0.000000670 12 6 -0.000003809 -0.000005954 -0.000003263 13 1 -0.000000066 0.000000209 -0.000000832 14 6 0.000000147 0.000002534 0.000006998 15 1 0.000000369 -0.000000934 -0.000001239 16 1 0.000002915 0.000001256 -0.000003042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008744 RMS 0.000003384 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006816 RMS 0.000001826 Search for a saddle point. Step number 9 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11030 0.00226 0.00648 0.00770 0.00991 Eigenvalues --- 0.01116 0.01319 0.01405 0.01535 0.01651 Eigenvalues --- 0.01885 0.02197 0.02295 0.02466 0.02894 Eigenvalues --- 0.03423 0.04132 0.04332 0.04944 0.05237 Eigenvalues --- 0.06384 0.06483 0.07621 0.08353 0.09404 Eigenvalues --- 0.10744 0.10960 0.13416 0.20599 0.20862 Eigenvalues --- 0.23191 0.24604 0.25952 0.26540 0.26960 Eigenvalues --- 0.27506 0.27670 0.27867 0.39159 0.55698 Eigenvalues --- 0.55892 0.64760 Eigenvectors required to have negative eigenvalues: R5 R10 R4 D4 A30 1 -0.28561 -0.25366 -0.23181 -0.21521 0.21024 R8 A34 A14 D8 A20 1 -0.20841 -0.20556 0.18722 0.18433 -0.18276 RFO step: Lambda0=2.409541316D-11 Lambda=-1.14040119D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016246 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R2 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R3 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R4 4.40848 0.00000 0.00000 -0.00010 -0.00010 4.40839 R5 4.49268 0.00000 0.00000 -0.00022 -0.00022 4.49246 R6 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R7 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R8 4.40803 0.00000 0.00000 0.00036 0.00036 4.40839 R9 4.29947 0.00000 0.00000 0.00040 0.00040 4.29987 R10 4.49208 0.00001 0.00000 0.00038 0.00038 4.49246 R11 2.05139 0.00001 0.00000 0.00002 0.00002 2.05141 R12 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R13 2.60738 0.00001 0.00000 0.00000 0.00000 2.60738 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66661 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.60736 0.00001 0.00000 0.00002 0.00002 2.60738 R18 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R19 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 A1 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A2 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A3 2.04301 0.00000 0.00000 -0.00004 -0.00004 2.04296 A4 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A5 1.28238 0.00000 0.00000 -0.00002 -0.00002 1.28235 A6 1.72094 0.00000 0.00000 0.00019 0.00019 1.72113 A7 1.09637 0.00000 0.00000 -0.00001 -0.00001 1.09635 A8 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A9 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A10 1.72127 0.00000 0.00000 -0.00014 -0.00014 1.72113 A11 1.99324 0.00000 0.00000 0.00000 0.00000 1.99325 A12 2.04292 0.00000 0.00000 0.00005 0.00005 2.04296 A13 1.09637 0.00000 0.00000 -0.00001 -0.00001 1.09635 A14 1.98649 0.00000 0.00000 0.00003 0.00003 1.98652 A15 1.49508 0.00000 0.00000 0.00012 0.00012 1.49520 A16 1.57669 0.00000 0.00000 -0.00019 -0.00019 1.57650 A17 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A18 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A19 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A20 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 A21 1.42008 0.00000 0.00000 -0.00013 -0.00013 1.41994 A22 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A23 2.10683 0.00000 0.00000 0.00002 0.00002 2.10684 A24 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A25 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A26 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A27 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A28 1.57625 0.00000 0.00000 0.00025 0.00025 1.57650 A29 1.49536 0.00000 0.00000 -0.00016 -0.00016 1.49521 A30 1.98648 0.00000 0.00000 0.00004 0.00004 1.98652 A31 2.11117 0.00000 0.00000 -0.00004 -0.00004 2.11113 A32 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A33 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97862 A34 1.13281 0.00000 0.00000 -0.00007 -0.00007 1.13274 D1 -1.56380 0.00000 0.00000 -0.00013 -0.00013 -1.56393 D2 1.97809 0.00000 0.00000 0.00005 0.00005 1.97815 D3 -0.11387 0.00000 0.00000 -0.00019 -0.00019 -0.11406 D4 2.71454 0.00000 0.00000 -0.00025 -0.00025 2.71429 D5 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D6 -2.24496 0.00000 0.00000 -0.00029 -0.00029 -2.24525 D7 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D8 -2.71413 0.00000 0.00000 -0.00016 -0.00016 -2.71429 D9 1.32374 0.00000 0.00000 -0.00009 -0.00009 1.32365 D10 -1.32351 0.00000 0.00000 -0.00014 -0.00014 -1.32365 D11 2.24549 0.00000 0.00000 -0.00024 -0.00024 2.24525 D12 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D13 0.24694 0.00000 0.00000 0.00040 0.00040 0.24734 D14 2.15266 0.00000 0.00000 0.00037 0.00037 2.15304 D15 -2.03966 0.00000 0.00000 0.00028 0.00028 -2.03937 D16 -1.94689 0.00000 0.00000 0.00025 0.00025 -1.94665 D17 2.22388 0.00000 0.00000 0.00031 0.00031 2.22418 D18 0.24000 0.00000 0.00000 0.00040 0.00040 0.24040 D19 -1.97817 0.00000 0.00000 0.00003 0.00003 -1.97815 D20 1.56401 0.00000 0.00000 -0.00008 -0.00008 1.56393 D21 0.11421 0.00000 0.00000 -0.00015 -0.00015 0.11406 D22 2.03916 0.00000 0.00000 0.00021 0.00021 2.03937 D23 -0.24765 0.00000 0.00000 0.00031 0.00031 -0.24734 D24 -0.24071 0.00000 0.00000 0.00030 0.00030 -0.24041 D25 -2.22442 0.00000 0.00000 0.00023 0.00023 -2.22419 D26 1.94644 0.00000 0.00000 0.00021 0.00021 1.94665 D27 0.10897 0.00000 0.00000 -0.00014 -0.00014 0.10883 D28 -0.28664 0.00000 0.00000 -0.00020 -0.00020 -0.28684 D29 1.78057 0.00000 0.00000 0.00002 0.00002 1.78059 D30 1.38496 0.00000 0.00000 -0.00003 -0.00003 1.38493 D31 -1.74656 0.00000 0.00000 0.00009 0.00009 -1.74647 D32 -2.14217 0.00000 0.00000 0.00003 0.00003 -2.14214 D33 1.47376 0.00000 0.00000 0.00011 0.00011 1.47386 D34 -1.48564 0.00000 0.00000 0.00009 0.00009 -1.48554 D35 -2.73954 0.00000 0.00000 0.00001 0.00001 -2.73953 D36 0.58426 0.00000 0.00000 -0.00001 -0.00001 0.58425 D37 -0.01227 0.00000 0.00000 0.00008 0.00008 -0.01219 D38 -2.97166 0.00000 0.00000 0.00006 0.00006 -2.97159 D39 2.96261 0.00000 0.00000 0.00001 0.00001 2.96261 D40 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.96263 0.00000 0.00000 0.00002 0.00002 -2.96261 D43 1.48550 0.00000 0.00000 0.00004 0.00004 1.48554 D44 2.97158 0.00000 0.00000 0.00001 0.00001 2.97159 D45 -0.58406 0.00000 0.00000 -0.00019 -0.00019 -0.58425 D46 -1.47392 0.00000 0.00000 0.00006 0.00006 -1.47386 D47 0.01216 0.00000 0.00000 0.00003 0.00003 0.01219 D48 2.73970 0.00000 0.00000 -0.00017 -0.00017 2.73953 D49 -0.10864 0.00000 0.00000 -0.00018 -0.00018 -0.10883 D50 1.74629 0.00000 0.00000 0.00019 0.00019 1.74647 D51 -1.78059 0.00000 0.00000 0.00000 0.00000 -1.78060 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-5.689958D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,16) 2.3329 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3774 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R8 R(4,8) 2.3326 -DE/DX = 0.0 ! ! R9 R(5,8) 2.2752 -DE/DX = 0.0 ! ! R10 R(6,7) 2.3771 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2059 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6503 -DE/DX = 0.0 ! ! A3 A(2,1,16) 117.0557 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9038 -DE/DX = 0.0 ! ! A5 A(3,1,16) 73.4748 -DE/DX = 0.0 ! ! A6 A(4,1,16) 98.6025 -DE/DX = 0.0 ! ! A7 A(1,2,14) 62.8171 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.8991 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.6505 -DE/DX = 0.0 ! ! A10 A(1,4,8) 98.6217 -DE/DX = 0.0 ! ! A11 A(5,4,6) 114.2044 -DE/DX = 0.0 ! ! A12 A(6,4,8) 117.0505 -DE/DX = 0.0 ! ! A13 A(4,6,7) 62.8171 -DE/DX = 0.0 ! ! A14 A(6,7,8) 113.8176 -DE/DX = 0.0 ! ! A15 A(6,7,9) 85.6618 -DE/DX = 0.0 ! ! A16 A(6,7,10) 90.3378 -DE/DX = 0.0 ! ! A17 A(8,7,9) 113.3658 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.7654 -DE/DX = 0.0 ! ! A19 A(9,7,10) 120.9578 -DE/DX = 0.0 ! ! A20 A(4,8,7) 64.9014 -DE/DX = 0.0 ! ! A21 A(5,8,7) 81.3643 -DE/DX = 0.0 ! ! A22 A(7,10,11) 120.1414 -DE/DX = 0.0 ! ! A23 A(7,10,12) 120.7122 -DE/DX = 0.0 ! ! A24 A(11,10,12) 118.3421 -DE/DX = 0.0 ! ! A25 A(10,12,13) 118.3418 -DE/DX = 0.0 ! ! A26 A(10,12,14) 120.7125 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.1418 -DE/DX = 0.0 ! ! A28 A(2,14,12) 90.3124 -DE/DX = 0.0 ! ! A29 A(2,14,15) 85.6779 -DE/DX = 0.0 ! ! A30 A(2,14,16) 113.817 -DE/DX = 0.0 ! ! A31 A(12,14,15) 120.9612 -DE/DX = 0.0 ! ! A32 A(12,14,16) 121.7651 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.3679 -DE/DX = 0.0 ! ! A34 A(1,16,14) 64.9051 -DE/DX = 0.0 ! ! D1 D(3,1,2,14) -89.5992 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 113.3365 -DE/DX = 0.0 ! ! D3 D(16,1,2,14) -6.5244 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 155.5317 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 0.0202 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -128.6268 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 0.0034 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) -155.5081 -DE/DX = 0.0 ! ! D9 D(3,1,4,8) 75.8449 -DE/DX = 0.0 ! ! D10 D(16,1,4,5) -75.8313 -DE/DX = 0.0 ! ! D11 D(16,1,4,6) 128.6571 -DE/DX = 0.0 ! ! D12 D(16,1,4,8) 0.0102 -DE/DX = 0.0 ! ! D13 D(2,1,16,14) 14.1486 -DE/DX = 0.0 ! ! D14 D(3,1,16,14) 123.3386 -DE/DX = 0.0 ! ! D15 D(4,1,16,14) -116.8637 -DE/DX = 0.0 ! ! D16 D(1,2,14,12) -111.5489 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) 127.4189 -DE/DX = 0.0 ! ! D18 D(1,2,14,16) 13.7512 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) -113.341 -DE/DX = 0.0 ! ! D20 D(5,4,6,7) 89.6112 -DE/DX = 0.0 ! ! D21 D(8,4,6,7) 6.5436 -DE/DX = 0.0 ! ! D22 D(1,4,8,7) 116.8353 -DE/DX = 0.0 ! ! D23 D(6,4,8,7) -14.1895 -DE/DX = 0.0 ! ! D24 D(4,6,7,8) -13.7916 -DE/DX = 0.0 ! ! D25 D(4,6,7,9) -127.4498 -DE/DX = 0.0 ! ! D26 D(4,6,7,10) 111.5229 -DE/DX = 0.0 ! ! D27 D(6,7,8,4) 6.2435 -DE/DX = 0.0 ! ! D28 D(6,7,8,5) -16.4232 -DE/DX = 0.0 ! ! D29 D(9,7,8,4) 102.0193 -DE/DX = 0.0 ! ! D30 D(9,7,8,5) 79.3525 -DE/DX = 0.0 ! ! D31 D(10,7,8,4) -100.0707 -DE/DX = 0.0 ! ! D32 D(10,7,8,5) -122.7374 -DE/DX = 0.0 ! ! D33 D(6,7,10,11) 84.44 -DE/DX = 0.0 ! ! D34 D(6,7,10,12) -85.1207 -DE/DX = 0.0 ! ! D35 D(8,7,10,11) -156.9639 -DE/DX = 0.0 ! ! D36 D(8,7,10,12) 33.4754 -DE/DX = 0.0 ! ! D37 D(9,7,10,11) -0.7028 -DE/DX = 0.0 ! ! D38 D(9,7,10,12) -170.2635 -DE/DX = 0.0 ! ! D39 D(7,10,12,13) 169.7448 -DE/DX = 0.0 ! ! D40 D(7,10,12,14) -0.0018 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) 0.0002 -DE/DX = 0.0 ! ! D42 D(11,10,12,14) -169.7464 -DE/DX = 0.0 ! ! D43 D(10,12,14,2) 85.1131 -DE/DX = 0.0 ! ! D44 D(10,12,14,15) 170.2591 -DE/DX = 0.0 ! ! D45 D(10,12,14,16) -33.4642 -DE/DX = 0.0 ! ! D46 D(13,12,14,2) -84.4496 -DE/DX = 0.0 ! ! D47 D(13,12,14,15) 0.6965 -DE/DX = 0.0 ! ! D48 D(13,12,14,16) 156.9732 -DE/DX = 0.0 ! ! D49 D(2,14,16,1) -6.2247 -DE/DX = 0.0 ! ! D50 D(12,14,16,1) 100.0548 -DE/DX = 0.0 ! ! D51 D(15,14,16,1) -102.0204 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857547 1.399092 -3.333524 2 1 0 1.487901 0.609437 -2.942766 3 1 0 1.381550 2.323540 -3.541500 4 6 0 -0.504840 1.391947 -3.103110 5 1 0 -1.077429 2.310690 -3.125687 6 1 0 -0.963513 0.596756 -2.527889 7 6 0 -1.523773 0.731068 -4.834120 8 1 0 -1.232850 1.666325 -5.302172 9 1 0 -2.552885 0.720154 -4.500396 10 6 0 -0.843625 -0.444750 -5.076215 11 1 0 -1.336866 -1.403992 -4.921476 12 6 0 0.547664 -0.437159 -5.311782 13 1 0 1.074493 -1.390841 -5.329761 14 6 0 1.257078 0.746229 -5.305002 15 1 0 2.338736 0.746894 -5.328595 16 1 0 0.818322 1.677532 -5.649384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083325 0.000000 3 H 1.082791 1.818775 0.000000 4 C 1.381753 2.146870 2.149073 0.000000 5 H 2.149032 3.083609 2.493921 1.082800 0.000000 6 H 2.146870 2.486306 3.083587 1.083323 1.818766 7 C 2.892875 3.558398 3.556365 2.114564 2.369213 8 H 2.883877 3.753171 3.219780 2.332628 2.275181 9 H 3.667913 4.332023 4.355468 2.568696 2.568384 10 C 3.054621 3.331506 3.869131 2.716868 3.384031 11 H 3.897989 3.993557 4.815455 3.437440 4.134129 12 C 2.716864 2.755295 3.383892 3.054771 3.869188 13 H 3.437405 3.141618 4.133858 3.898227 4.815604 14 C 2.114848 2.377426 2.369250 2.893032 3.556245 15 H 2.568967 2.536730 2.568215 3.668079 4.355278 16 H 2.332869 2.985791 2.275462 2.883718 3.219287 6 7 8 9 10 6 H 0.000000 7 C 2.377106 0.000000 8 H 2.985493 1.085548 0.000000 9 H 2.536161 1.081925 1.811236 0.000000 10 C 2.755553 1.379768 2.158516 2.147123 0.000000 11 H 3.141917 2.145005 3.095577 2.483547 1.089668 12 C 3.332071 2.425648 2.755897 3.407510 1.411112 13 H 3.994308 3.391039 3.830255 4.278086 2.153730 14 C 3.558894 2.820477 2.654492 3.894084 2.425640 15 H 4.332592 3.894064 3.688127 4.961309 3.407511 16 H 3.753232 2.654404 2.080382 3.688060 2.755843 11 12 13 14 15 11 H 0.000000 12 C 2.153732 0.000000 13 H 2.445715 1.089670 0.000000 14 C 3.391030 1.379754 2.144998 0.000000 15 H 4.278096 2.147138 2.483591 1.081916 0.000000 16 H 3.830206 2.158506 3.095593 1.085556 1.811257 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 -1.455915 -0.691898 -0.254195 2 1 0 -1.291639 -1.243830 -1.171789 3 1 0 -1.983023 -1.248603 0.510444 4 6 0 -1.456971 0.689854 -0.253866 5 1 0 -1.984915 1.245317 0.511113 6 1 0 -1.293863 1.242475 -1.171251 7 6 0 0.378533 1.410491 0.509670 8 1 0 0.063307 1.040287 1.480235 9 1 0 0.264075 2.480825 0.400828 10 6 0 1.259667 0.706448 -0.285117 11 1 0 1.845431 1.224169 -1.044209 12 6 0 1.260744 -0.704663 -0.285059 13 1 0 1.847305 -1.221546 -1.044111 14 6 0 0.380724 -1.409985 0.509802 15 1 0 0.267807 -2.480482 0.401048 16 1 0 0.064824 -1.040095 1.480276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991893 3.8662932 2.4557202 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280328 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856144 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862547 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280336 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862554 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850796 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153937 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153874 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862498 0.000000 0.000000 0.000000 14 C 0.000000 4.268468 0.000000 0.000000 15 H 0.000000 0.000000 0.865336 0.000000 16 H 0.000000 0.000000 0.000000 0.850791 Mulliken charges: 1 1 C -0.280328 2 H 0.143856 3 H 0.137453 4 C -0.280336 5 H 0.137446 6 H 0.143861 7 C -0.268416 8 H 0.149204 9 H 0.134658 10 C -0.153937 11 H 0.137506 12 C -0.153874 13 H 0.137502 14 C -0.268468 15 H 0.134664 16 H 0.149209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000981 4 C 0.000970 7 C 0.015447 10 C -0.016431 12 C -0.016372 14 C 0.015405 APT charges: 1 1 C -0.303732 2 H 0.135692 3 H 0.150706 4 C -0.303797 5 H 0.150693 6 H 0.135719 7 C -0.219678 8 H 0.122222 9 H 0.154934 10 C -0.194452 11 H 0.154285 12 C -0.194295 13 H 0.154265 14 C -0.219796 15 H 0.154927 16 H 0.122233 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017334 4 C -0.017385 7 C 0.057478 10 C -0.040167 12 C -0.040030 14 C 0.057364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0003 Z= 0.1478 Tot= 0.5518 N-N= 1.440478117075D+02 E-N=-2.461454927352D+02 KE=-2.102710864365D+01 Exact polarizability: 62.760 -0.004 67.155 -6.715 -0.006 33.559 Approx polarizability: 52.477 -0.005 60.149 -7.643 -0.006 24.972 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -948.6977 -3.1433 -1.7434 -0.2103 -0.0062 1.6799 Low frequencies --- 3.4325 145.0241 200.5376 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5135977 4.9022946 3.6313908 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 -- -948.6977 145.0241 200.5376 Red. masses -- 6.8314 2.0453 4.7275 Frc consts -- 3.6225 0.0253 0.1120 IR Inten -- 15.7356 0.5774 2.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 3 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 6 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.30 -0.17 0.30 0.09 7 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 8 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 9 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 10 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 11 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 12 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 13 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 14 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 15 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 16 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.3189 355.0761 406.8703 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4121 0.6346 1.2559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 2 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 3 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 5 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 6 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 7 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 8 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.29 -0.02 0.13 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 10 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 11 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 12 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 13 1 0.33 0.04 0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 14 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 15 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 16 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 7 8 9 A A A Frequencies -- 467.4630 592.4214 662.0146 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5585 3.2337 5.9966 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.08 0.08 3 1 0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 6 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 7 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 8 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 9 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 10 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 11 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 12 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 13 1 0.25 -0.07 0.22 -0.22 0.04 0.08 0.03 0.00 0.01 14 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 15 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 16 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.9523 796.7952 863.1561 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7717 0.0022 9.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 0.01 0.01 -0.01 0.00 0.03 2 1 -0.01 -0.02 0.02 0.03 -0.02 0.03 -0.04 0.42 -0.26 3 1 0.04 0.01 0.04 0.06 0.02 0.04 0.22 -0.42 -0.16 4 6 0.03 0.00 0.02 -0.02 0.01 -0.01 -0.01 0.00 0.03 5 1 0.04 -0.01 0.04 -0.06 0.02 -0.04 0.22 0.42 -0.16 6 1 -0.01 0.02 0.02 -0.03 -0.02 -0.03 -0.04 -0.42 -0.26 7 6 -0.01 0.04 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 8 1 -0.29 -0.16 -0.18 0.36 0.14 0.20 0.02 -0.01 0.01 9 1 0.32 0.10 0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 10 6 -0.05 0.01 -0.03 0.07 0.02 0.03 -0.01 0.00 0.00 11 1 0.28 0.02 0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 12 6 -0.05 -0.01 -0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 13 1 0.28 -0.02 0.24 0.05 0.01 0.06 0.03 0.00 0.03 14 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 0.00 16 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 13 14 15 A A A Frequencies -- 897.9862 924.2076 927.0386 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8984 26.7793 0.8798 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 2 1 0.23 0.01 0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 3 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 1 0.21 0.03 0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 6 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 7 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 8 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 9 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 10 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 11 1 -0.20 -0.06 -0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 12 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 13 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 14 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 15 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 16 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.6902 973.5370 1035.6122 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4558 2.0763 0.7643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 2 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 3 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 4 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 6 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 7 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 8 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 10 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 11 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 12 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 13 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 14 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 15 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 16 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 19 20 21 A A A Frequencies -- 1047.8411 1092.2923 1092.6774 Red. masses -- 1.4825 1.2139 1.3308 Frc consts -- 0.9590 0.8533 0.9362 IR Inten -- 10.1489 110.8839 2.5838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 -0.08 0.01 -0.02 2 1 0.20 -0.04 0.05 0.39 -0.08 0.11 0.32 0.00 0.06 3 1 0.13 -0.02 0.08 0.32 -0.08 0.17 0.24 -0.09 0.12 4 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 0.09 0.01 0.02 5 1 -0.13 -0.02 -0.08 0.29 0.07 0.15 -0.29 -0.10 -0.14 6 1 -0.20 -0.04 -0.05 0.34 0.08 0.10 -0.37 -0.02 -0.08 7 6 0.01 -0.10 0.04 -0.05 -0.02 -0.05 0.07 0.04 0.04 8 1 -0.15 0.31 0.10 0.31 0.04 0.10 -0.35 -0.14 -0.16 9 1 0.39 -0.05 -0.28 0.23 0.04 0.14 -0.34 -0.03 -0.11 10 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.02 -0.01 11 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 12 6 -0.01 0.06 0.07 0.00 0.01 0.03 0.01 -0.02 0.00 13 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 14 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 15 1 -0.39 -0.05 0.28 0.28 -0.04 0.16 0.30 -0.03 0.08 16 1 0.15 0.31 -0.10 0.35 -0.06 0.12 0.30 -0.13 0.14 22 23 24 A A A Frequencies -- 1132.4167 1176.4484 1247.8520 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3247 3.2351 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 3 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 6 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 7 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 8 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 9 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 10 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 11 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 12 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 13 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 14 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 15 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 16 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0803 1306.1330 1324.1596 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1921 0.3235 23.8830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 0.02 0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 3 1 0.03 0.00 0.02 -0.08 0.43 0.23 -0.07 0.39 0.29 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 0.03 0.00 0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 6 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 7 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.19 0.42 0.12 0.04 0.02 0.01 0.01 0.02 0.01 9 1 -0.16 0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 10 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.18 -0.29 -0.16 0.00 0.01 0.01 0.00 -0.01 0.00 12 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 14 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.16 -0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 16 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2340 1388.7146 1443.9873 Red. masses -- 1.1035 2.1701 3.9010 Frc consts -- 1.1470 2.4657 4.7923 IR Inten -- 9.6743 15.5367 1.3758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 2 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 3 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 5 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 6 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 7 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 8 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 9 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 10 6 -0.02 0.03 0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 11 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 12 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 13 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 14 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 15 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 16 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.9171 1609.7529 2704.6867 Red. masses -- 8.9514 7.0486 1.0872 Frc consts -- 13.6016 10.7615 4.6859 IR Inten -- 1.6008 0.1672 0.7435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 3 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 6 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 7 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 9 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 10 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 11 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 12 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 13 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 14 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 15 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 16 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7194 2711.7593 2735.8124 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4352 10.0194 86.9594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 0.00 0.02 0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 3 1 -0.03 -0.03 0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 -0.03 0.03 0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 6 1 0.00 -0.02 0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 7 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 8 1 0.18 0.16 -0.53 -0.17 -0.16 0.49 -0.01 -0.01 0.03 9 1 -0.05 0.35 -0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 10 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 12 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.09 0.08 0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 14 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 15 1 -0.05 -0.36 -0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 16 1 0.18 -0.16 -0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 37 38 39 A A A Frequencies -- 2752.0803 2758.4439 2762.6019 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.9105 90.8125 28.1660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 2 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 -0.04 0.13 0.21 3 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 0.11 0.12 -0.16 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.00 5 1 0.01 -0.01 -0.02 0.19 -0.19 -0.28 -0.11 0.12 0.16 6 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 0.04 0.13 -0.21 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.03 0.02 8 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 0.10 0.13 -0.32 9 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 0.06 -0.50 0.05 10 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 0.02 0.01 -0.02 12 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 13 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 -0.02 0.01 0.02 14 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 0.03 -0.02 15 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 -0.06 -0.50 -0.05 16 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 -0.10 0.13 0.32 40 41 42 A A A Frequencies -- 2763.7543 2771.6789 2774.1476 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0356 24.7861 140.8865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 2 1 0.03 -0.10 -0.16 0.04 -0.12 -0.20 -0.07 0.22 0.37 3 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 4 6 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 5 1 -0.07 0.07 0.11 -0.12 0.13 0.18 -0.21 0.22 0.31 6 1 0.03 0.10 -0.17 0.04 0.12 -0.20 0.07 0.22 -0.37 7 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 8 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.19 9 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 10 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 12 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 14 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 15 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 16 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 466.78850 734.91319 X 0.99964 -0.00032 -0.02686 Y 0.00032 1.00000 -0.00002 Z 0.02686 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39919 3.86629 2.45572 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.2 (Joules/Mol) 81.09373 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.66 288.53 391.81 510.87 585.39 (Kelvin) 672.57 852.36 952.49 1025.78 1146.41 1241.89 1292.00 1329.73 1333.80 1373.58 1400.70 1490.01 1507.61 1571.56 1572.12 1629.29 1692.64 1795.38 1867.65 1879.23 1905.17 1911.03 1998.05 2077.57 2310.55 2316.07 3891.44 3897.24 3901.61 3936.22 3959.62 3968.78 3974.76 3976.42 3987.82 3991.37 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= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 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 11.934 Vibration 1 0.616 1.908 2.737 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 0.129035D-45 -45.889294 -105.664003 Total V=0 0.357072D+14 13.552756 31.206374 Vib (Bot) 0.328748D-58 -58.483137 -134.662398 Vib (Bot) 1 0.140015D+01 0.146175 0.336580 Vib (Bot) 2 0.994099D+00 -0.002570 -0.005918 Vib (Bot) 3 0.708846D+00 -0.149448 -0.344116 Vib (Bot) 4 0.517886D+00 -0.285766 -0.658001 Vib (Bot) 5 0.435853D+00 -0.360660 -0.830451 Vib (Bot) 6 0.361599D+00 -0.441772 -1.017219 Vib (Bot) 7 0.254012D+00 -0.595145 -1.370372 Vib (V=0) 0.909731D+01 0.958913 2.207979 Vib (V=0) 1 0.198675D+01 0.298143 0.686500 Vib (V=0) 2 0.161276D+01 0.207570 0.477947 Vib (V=0) 3 0.136745D+01 0.135910 0.312945 Vib (V=0) 4 0.121986D+01 0.086312 0.198740 Vib (V=0) 5 0.116330D+01 0.065692 0.151261 Vib (V=0) 6 0.111705D+01 0.048074 0.110694 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 0.134291D+06 5.128046 11.807761 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004416 -0.000000190 -0.000006143 2 1 0.000002062 0.000001362 0.000003034 3 1 -0.000000109 0.000001415 0.000001440 4 6 0.000000303 0.000004538 0.000007434 5 1 -0.000001086 0.000001618 0.000003303 6 1 -0.000000678 -0.000003981 0.000004667 7 6 -0.000007580 -0.000002300 -0.000001137 8 1 0.000000041 0.000005104 -0.000008744 9 1 -0.000000677 -0.000000271 -0.000000276 10 6 0.000003787 -0.000004622 -0.000001530 11 1 -0.000000036 0.000000217 -0.000000670 12 6 -0.000003809 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6,-0.00000303,0.00000011,-0.00000142,-0.00000144,-0.00000030,-0.000004 54,-0.00000743,0.00000109,-0.00000162,-0.00000330,0.00000068,0.0000039 8,-0.00000467,0.00000758,0.00000230,0.00000114,-0.00000004,-0.00000510 ,0.00000874,0.00000068,0.00000027,0.00000028,-0.00000379,0.00000462,0. 00000153,0.00000004,-0.00000022,0.00000067,0.00000381,0.00000595,0.000 00326,0.00000007,-0.00000021,0.00000083,-0.00000015,-0.00000253,-0.000 00700,-0.00000037,0.00000093,0.00000124,-0.00000291,-0.00000126,0.0000 0304|||@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 6 minutes 7.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 12:06:38 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Transitionstateexcercise1PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8575468463,1.3990918322,-3.3335240798 H,0,1.4879012073,0.6094368858,-2.942765671 H,0,1.3815495055,2.3235396162,-3.5414996999 C,0,-0.5048402345,1.3919467439,-3.1031103139 H,0,-1.0774292731,2.3106895695,-3.1256870048 H,0,-0.9635132824,0.5967556199,-2.5278889213 C,0,-1.5237729435,0.7310683206,-4.8341203387 H,0,-1.2328496513,1.6663252259,-5.3021719505 H,0,-2.5528846153,0.7201542938,-4.5003957871 C,0,-0.8436251848,-0.4447496222,-5.0762147772 H,0,-1.3368661838,-1.4039915472,-4.9214758433 C,0,0.5476644008,-0.4371591001,-5.3117822703 H,0,1.0744930167,-1.3908410199,-5.3297609349 C,0,1.2570780815,0.7462286059,-5.3050021227 H,0,2.3387362968,0.7468936898,-5.3285951788 H,0,0.8183224539,1.6775321158,-5.6493844455 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.3329 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3774 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(4,8) 2.3326 calculate D2E/DX2 analytically ! ! R9 R(5,8) 2.2752 calculate D2E/DX2 analytically ! ! R10 R(6,7) 2.3771 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2059 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6503 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 117.0557 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9038 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 73.4748 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 98.6025 calculate D2E/DX2 analytically ! ! A7 A(1,2,14) 62.8171 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.8991 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.6505 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 98.6217 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 114.2044 calculate D2E/DX2 analytically ! ! A12 A(6,4,8) 117.0505 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 62.8171 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 113.8176 calculate D2E/DX2 analytically ! ! A15 A(6,7,9) 85.6618 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 90.3378 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 113.3658 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 121.7654 calculate D2E/DX2 analytically ! ! A19 A(9,7,10) 120.9578 calculate D2E/DX2 analytically ! ! A20 A(4,8,7) 64.9014 calculate D2E/DX2 analytically ! ! A21 A(5,8,7) 81.3643 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 120.1414 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 120.7122 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 118.3421 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 118.3418 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 120.7125 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 120.1418 calculate D2E/DX2 analytically ! ! A28 A(2,14,12) 90.3124 calculate D2E/DX2 analytically ! ! A29 A(2,14,15) 85.6779 calculate D2E/DX2 analytically ! ! A30 A(2,14,16) 113.817 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 120.9612 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 121.7651 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.3679 calculate D2E/DX2 analytically ! ! A34 A(1,16,14) 64.9051 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,14) -89.5992 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 113.3365 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,14) -6.5244 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 155.5317 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0202 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -128.6268 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 0.0034 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) -155.5081 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,8) 75.8449 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,5) -75.8313 calculate D2E/DX2 analytically ! ! D11 D(16,1,4,6) 128.6571 calculate D2E/DX2 analytically ! ! D12 D(16,1,4,8) 0.0102 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,14) 14.1486 calculate D2E/DX2 analytically ! ! D14 D(3,1,16,14) 123.3386 calculate D2E/DX2 analytically ! ! D15 D(4,1,16,14) -116.8637 calculate D2E/DX2 analytically ! ! D16 D(1,2,14,12) -111.5489 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,15) 127.4189 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,16) 13.7512 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) -113.341 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,7) 89.6112 calculate D2E/DX2 analytically ! ! D21 D(8,4,6,7) 6.5436 calculate D2E/DX2 analytically ! ! D22 D(1,4,8,7) 116.8353 calculate D2E/DX2 analytically ! ! D23 D(6,4,8,7) -14.1895 calculate D2E/DX2 analytically ! ! D24 D(4,6,7,8) -13.7916 calculate D2E/DX2 analytically ! ! D25 D(4,6,7,9) -127.4498 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,10) 111.5229 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,4) 6.2435 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,5) -16.4232 calculate D2E/DX2 analytically ! ! D29 D(9,7,8,4) 102.0193 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,5) 79.3525 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,4) -100.0707 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,5) -122.7374 calculate D2E/DX2 analytically ! ! D33 D(6,7,10,11) 84.44 calculate D2E/DX2 analytically ! ! D34 D(6,7,10,12) -85.1207 calculate D2E/DX2 analytically ! ! D35 D(8,7,10,11) -156.9639 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,12) 33.4754 calculate D2E/DX2 analytically ! ! D37 D(9,7,10,11) -0.7028 calculate D2E/DX2 analytically ! ! D38 D(9,7,10,12) -170.2635 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,13) 169.7448 calculate D2E/DX2 analytically ! ! D40 D(7,10,12,14) -0.0018 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,13) 0.0002 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,14) -169.7464 calculate D2E/DX2 analytically ! ! D43 D(10,12,14,2) 85.1131 calculate D2E/DX2 analytically ! ! D44 D(10,12,14,15) 170.2591 calculate D2E/DX2 analytically ! ! D45 D(10,12,14,16) -33.4642 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,2) -84.4496 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,15) 0.6965 calculate D2E/DX2 analytically ! ! D48 D(13,12,14,16) 156.9732 calculate D2E/DX2 analytically ! ! D49 D(2,14,16,1) -6.2247 calculate D2E/DX2 analytically ! ! D50 D(12,14,16,1) 100.0548 calculate D2E/DX2 analytically ! ! D51 D(15,14,16,1) -102.0204 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 0.857547 1.399092 -3.333524 2 1 0 1.487901 0.609437 -2.942766 3 1 0 1.381550 2.323540 -3.541500 4 6 0 -0.504840 1.391947 -3.103110 5 1 0 -1.077429 2.310690 -3.125687 6 1 0 -0.963513 0.596756 -2.527889 7 6 0 -1.523773 0.731068 -4.834120 8 1 0 -1.232850 1.666325 -5.302172 9 1 0 -2.552885 0.720154 -4.500396 10 6 0 -0.843625 -0.444750 -5.076215 11 1 0 -1.336866 -1.403992 -4.921476 12 6 0 0.547664 -0.437159 -5.311782 13 1 0 1.074493 -1.390841 -5.329761 14 6 0 1.257078 0.746229 -5.305002 15 1 0 2.338736 0.746894 -5.328595 16 1 0 0.818322 1.677532 -5.649384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083325 0.000000 3 H 1.082791 1.818775 0.000000 4 C 1.381753 2.146870 2.149073 0.000000 5 H 2.149032 3.083609 2.493921 1.082800 0.000000 6 H 2.146870 2.486306 3.083587 1.083323 1.818766 7 C 2.892875 3.558398 3.556365 2.114564 2.369213 8 H 2.883877 3.753171 3.219780 2.332628 2.275181 9 H 3.667913 4.332023 4.355468 2.568696 2.568384 10 C 3.054621 3.331506 3.869131 2.716868 3.384031 11 H 3.897989 3.993557 4.815455 3.437440 4.134129 12 C 2.716864 2.755295 3.383892 3.054771 3.869188 13 H 3.437405 3.141618 4.133858 3.898227 4.815604 14 C 2.114848 2.377426 2.369250 2.893032 3.556245 15 H 2.568967 2.536730 2.568215 3.668079 4.355278 16 H 2.332869 2.985791 2.275462 2.883718 3.219287 6 7 8 9 10 6 H 0.000000 7 C 2.377106 0.000000 8 H 2.985493 1.085548 0.000000 9 H 2.536161 1.081925 1.811236 0.000000 10 C 2.755553 1.379768 2.158516 2.147123 0.000000 11 H 3.141917 2.145005 3.095577 2.483547 1.089668 12 C 3.332071 2.425648 2.755897 3.407510 1.411112 13 H 3.994308 3.391039 3.830255 4.278086 2.153730 14 C 3.558894 2.820477 2.654492 3.894084 2.425640 15 H 4.332592 3.894064 3.688127 4.961309 3.407511 16 H 3.753232 2.654404 2.080382 3.688060 2.755843 11 12 13 14 15 11 H 0.000000 12 C 2.153732 0.000000 13 H 2.445715 1.089670 0.000000 14 C 3.391030 1.379754 2.144998 0.000000 15 H 4.278096 2.147138 2.483591 1.081916 0.000000 16 H 3.830206 2.158506 3.095593 1.085556 1.811257 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 -1.455915 -0.691898 -0.254195 2 1 0 -1.291639 -1.243830 -1.171789 3 1 0 -1.983023 -1.248603 0.510444 4 6 0 -1.456971 0.689854 -0.253866 5 1 0 -1.984915 1.245317 0.511113 6 1 0 -1.293863 1.242475 -1.171251 7 6 0 0.378533 1.410491 0.509670 8 1 0 0.063307 1.040287 1.480235 9 1 0 0.264075 2.480825 0.400828 10 6 0 1.259667 0.706448 -0.285117 11 1 0 1.845431 1.224169 -1.044209 12 6 0 1.260744 -0.704663 -0.285059 13 1 0 1.847305 -1.221546 -1.044111 14 6 0 0.380724 -1.409985 0.509802 15 1 0 0.267807 -2.480482 0.401048 16 1 0 0.064824 -1.040095 1.480276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991893 3.8662932 2.4557202 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 144.0478117075 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: "\\icnas3.cc.ic.ac.uk\ja1915\Transitionstateexcercise1PM6.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=895192. 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) = 0.112860185374 A.U. after 2 cycles NFock= 1 Conv=0.21D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.06D-08 Max=2.77D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.80D-09 Max=9.10D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280328 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856144 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862547 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280336 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862554 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850796 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153937 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153874 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862498 0.000000 0.000000 0.000000 14 C 0.000000 4.268468 0.000000 0.000000 15 H 0.000000 0.000000 0.865336 0.000000 16 H 0.000000 0.000000 0.000000 0.850791 Mulliken charges: 1 1 C -0.280328 2 H 0.143856 3 H 0.137453 4 C -0.280336 5 H 0.137446 6 H 0.143861 7 C -0.268416 8 H 0.149204 9 H 0.134658 10 C -0.153937 11 H 0.137506 12 C -0.153874 13 H 0.137502 14 C -0.268468 15 H 0.134664 16 H 0.149209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000981 4 C 0.000970 7 C 0.015447 10 C -0.016431 12 C -0.016372 14 C 0.015405 APT charges: 1 1 C -0.303732 2 H 0.135692 3 H 0.150706 4 C -0.303797 5 H 0.150693 6 H 0.135719 7 C -0.219678 8 H 0.122222 9 H 0.154934 10 C -0.194452 11 H 0.154285 12 C -0.194295 13 H 0.154265 14 C -0.219796 15 H 0.154927 16 H 0.122233 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017334 4 C -0.017385 7 C 0.057478 10 C -0.040167 12 C -0.040030 14 C 0.057364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0003 Z= 0.1478 Tot= 0.5518 N-N= 1.440478117075D+02 E-N=-2.461454927339D+02 KE=-2.102710864397D+01 Exact polarizability: 62.760 -0.004 67.155 -6.715 -0.006 33.559 Approx polarizability: 52.477 -0.005 60.149 -7.643 -0.006 24.972 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 --- -948.6977 -3.1433 -1.7434 -0.2103 -0.0062 1.6799 Low frequencies --- 3.4325 145.0241 200.5376 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5135976 4.9022946 3.6313908 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 -- -948.6977 145.0241 200.5376 Red. masses -- 6.8314 2.0453 4.7275 Frc consts -- 3.6225 0.0253 0.1120 IR Inten -- 15.7356 0.5774 2.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 3 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 6 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.30 -0.17 0.30 0.09 7 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 8 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 9 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 10 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 11 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 12 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 13 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 14 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 15 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 16 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.3189 355.0761 406.8703 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4121 0.6346 1.2559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 2 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 3 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 5 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 6 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 7 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 8 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.29 -0.02 0.13 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 10 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 11 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 12 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 13 1 0.33 0.04 0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 14 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 15 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 16 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 7 8 9 A A A Frequencies -- 467.4630 592.4214 662.0146 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5585 3.2337 5.9966 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.08 0.08 3 1 0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 6 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 7 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 8 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 9 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 10 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 11 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 12 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 13 1 0.25 -0.07 0.22 -0.22 0.04 0.08 0.03 0.00 0.01 14 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 15 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 16 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.9523 796.7952 863.1561 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7717 0.0022 9.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 0.01 0.01 -0.01 0.00 0.03 2 1 -0.01 -0.02 0.02 0.03 -0.02 0.03 -0.04 0.42 -0.26 3 1 0.04 0.01 0.04 0.06 0.02 0.04 0.22 -0.42 -0.16 4 6 0.03 0.00 0.02 -0.02 0.01 -0.01 -0.01 0.00 0.03 5 1 0.04 -0.01 0.04 -0.06 0.02 -0.04 0.22 0.42 -0.16 6 1 -0.01 0.02 0.02 -0.03 -0.02 -0.03 -0.04 -0.42 -0.26 7 6 -0.01 0.04 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 8 1 -0.29 -0.16 -0.18 0.36 0.14 0.20 0.02 -0.01 0.01 9 1 0.32 0.10 0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 10 6 -0.05 0.01 -0.03 0.07 0.02 0.03 -0.01 0.00 0.00 11 1 0.28 0.02 0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 12 6 -0.05 -0.01 -0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 13 1 0.28 -0.02 0.24 0.05 0.01 0.06 0.03 0.00 0.03 14 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 0.00 16 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 13 14 15 A A A Frequencies -- 897.9862 924.2076 927.0386 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8984 26.7793 0.8798 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 2 1 0.23 0.01 0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 3 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 1 0.21 0.03 0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 6 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 7 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 8 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 9 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 10 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 11 1 -0.20 -0.06 -0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 12 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 13 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 14 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 15 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 16 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.6902 973.5370 1035.6122 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4558 2.0763 0.7643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 2 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 3 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 4 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 6 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 7 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 8 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 10 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 11 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 12 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 13 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 14 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 15 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 16 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 19 20 21 A A A Frequencies -- 1047.8411 1092.2923 1092.6774 Red. masses -- 1.4825 1.2139 1.3308 Frc consts -- 0.9590 0.8533 0.9362 IR Inten -- 10.1489 110.8839 2.5838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 -0.08 0.01 -0.02 2 1 0.20 -0.04 0.05 0.39 -0.08 0.11 0.32 0.00 0.06 3 1 0.13 -0.02 0.08 0.32 -0.08 0.17 0.24 -0.09 0.12 4 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 0.09 0.01 0.02 5 1 -0.13 -0.02 -0.08 0.29 0.07 0.15 -0.29 -0.10 -0.14 6 1 -0.20 -0.04 -0.05 0.34 0.08 0.10 -0.37 -0.02 -0.08 7 6 0.01 -0.10 0.04 -0.05 -0.02 -0.05 0.07 0.04 0.04 8 1 -0.15 0.31 0.10 0.31 0.04 0.10 -0.35 -0.14 -0.16 9 1 0.39 -0.05 -0.28 0.23 0.04 0.14 -0.34 -0.03 -0.11 10 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.02 -0.01 11 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 12 6 -0.01 0.06 0.07 0.00 0.01 0.03 0.01 -0.02 0.00 13 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 14 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 15 1 -0.39 -0.05 0.28 0.28 -0.04 0.16 0.30 -0.03 0.08 16 1 0.15 0.31 -0.10 0.35 -0.06 0.12 0.30 -0.13 0.14 22 23 24 A A A Frequencies -- 1132.4167 1176.4484 1247.8520 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3247 3.2351 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 3 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 6 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 7 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 8 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 9 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 10 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 11 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 12 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 13 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 14 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 15 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 16 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0803 1306.1330 1324.1596 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1921 0.3235 23.8830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 0.02 0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 3 1 0.03 0.00 0.02 -0.08 0.43 0.23 -0.07 0.39 0.29 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 0.03 0.00 0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 6 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 7 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.19 0.42 0.12 0.04 0.02 0.01 0.01 0.02 0.01 9 1 -0.16 0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 10 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.18 -0.29 -0.16 0.00 0.01 0.01 0.00 -0.01 0.00 12 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 14 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.16 -0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 16 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2340 1388.7146 1443.9873 Red. masses -- 1.1035 2.1701 3.9010 Frc consts -- 1.1470 2.4657 4.7923 IR Inten -- 9.6743 15.5367 1.3758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 2 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 3 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 5 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 6 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 7 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 8 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 9 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 10 6 -0.02 0.03 0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 11 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 12 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 13 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 14 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 15 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 16 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.9171 1609.7529 2704.6867 Red. masses -- 8.9514 7.0486 1.0872 Frc consts -- 13.6016 10.7615 4.6859 IR Inten -- 1.6008 0.1672 0.7435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 3 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 6 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 7 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 9 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 10 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 11 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 12 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 13 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 14 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 15 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 16 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7194 2711.7593 2735.8124 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4352 10.0194 86.9594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 0.00 0.02 0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 3 1 -0.03 -0.03 0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 -0.03 0.03 0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 6 1 0.00 -0.02 0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 7 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 8 1 0.18 0.16 -0.53 -0.17 -0.16 0.49 -0.01 -0.01 0.03 9 1 -0.05 0.35 -0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 10 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 12 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.09 0.08 0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 14 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 15 1 -0.05 -0.36 -0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 16 1 0.18 -0.16 -0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 37 38 39 A A A Frequencies -- 2752.0803 2758.4439 2762.6019 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.9105 90.8125 28.1660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 2 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 -0.04 0.13 0.21 3 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 0.11 0.12 -0.16 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.00 5 1 0.01 -0.01 -0.02 0.19 -0.19 -0.28 -0.11 0.12 0.16 6 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 0.04 0.13 -0.21 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.03 0.02 8 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 0.10 0.13 -0.32 9 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 0.06 -0.50 0.05 10 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 0.02 0.01 -0.02 12 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 13 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 -0.02 0.01 0.02 14 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 0.03 -0.02 15 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 -0.06 -0.50 -0.05 16 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 -0.10 0.13 0.32 40 41 42 A A A Frequencies -- 2763.7543 2771.6789 2774.1476 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0356 24.7861 140.8865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 2 1 0.03 -0.10 -0.16 0.04 -0.12 -0.20 -0.07 0.22 0.37 3 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 4 6 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 5 1 -0.07 0.07 0.11 -0.12 0.13 0.18 -0.21 0.22 0.31 6 1 0.03 0.10 -0.17 0.04 0.12 -0.20 0.07 0.22 -0.37 7 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 8 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.19 9 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 10 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 12 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 14 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 15 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 16 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 466.78850 734.91319 X 0.99964 -0.00032 -0.02686 Y 0.00032 1.00000 -0.00002 Z 0.02686 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39919 3.86629 2.45572 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.2 (Joules/Mol) 81.09373 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.66 288.53 391.81 510.87 585.39 (Kelvin) 672.57 852.36 952.49 1025.78 1146.41 1241.89 1292.00 1329.73 1333.80 1373.58 1400.70 1490.01 1507.61 1571.56 1572.12 1629.29 1692.64 1795.38 1867.65 1879.23 1905.17 1911.03 1998.05 2077.57 2310.55 2316.07 3891.44 3897.24 3901.61 3936.22 3959.62 3968.78 3974.76 3976.42 3987.82 3991.37 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= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 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 11.934 Vibration 1 0.616 1.908 2.737 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 0.129035D-45 -45.889294 -105.664003 Total V=0 0.357072D+14 13.552756 31.206374 Vib (Bot) 0.328748D-58 -58.483137 -134.662398 Vib (Bot) 1 0.140015D+01 0.146175 0.336580 Vib (Bot) 2 0.994099D+00 -0.002570 -0.005918 Vib (Bot) 3 0.708846D+00 -0.149448 -0.344116 Vib (Bot) 4 0.517886D+00 -0.285766 -0.658001 Vib (Bot) 5 0.435853D+00 -0.360660 -0.830451 Vib (Bot) 6 0.361599D+00 -0.441772 -1.017219 Vib (Bot) 7 0.254012D+00 -0.595145 -1.370372 Vib (V=0) 0.909731D+01 0.958913 2.207979 Vib (V=0) 1 0.198675D+01 0.298143 0.686500 Vib (V=0) 2 0.161276D+01 0.207570 0.477947 Vib (V=0) 3 0.136745D+01 0.135910 0.312945 Vib (V=0) 4 0.121986D+01 0.086312 0.198740 Vib (V=0) 5 0.116330D+01 0.065692 0.151261 Vib (V=0) 6 0.111705D+01 0.048074 0.110694 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 0.134291D+06 5.128046 11.807761 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004416 -0.000000190 -0.000006143 2 1 0.000002062 0.000001362 0.000003034 3 1 -0.000000109 0.000001415 0.000001440 4 6 0.000000303 0.000004538 0.000007434 5 1 -0.000001086 0.000001618 0.000003303 6 1 -0.000000678 -0.000003981 0.000004667 7 6 -0.000007580 -0.000002300 -0.000001137 8 1 0.000000041 0.000005104 -0.000008744 9 1 -0.000000677 -0.000000271 -0.000000276 10 6 0.000003787 -0.000004622 -0.000001530 11 1 -0.000000036 0.000000217 -0.000000670 12 6 -0.000003809 -0.000005954 -0.000003263 13 1 -0.000000066 0.000000209 -0.000000832 14 6 0.000000147 0.000002534 0.000006998 15 1 0.000000369 -0.000000935 -0.000001239 16 1 0.000002915 0.000001256 -0.000003042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008744 RMS 0.000003384 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006816 RMS 0.000001826 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 --- -0.11030 0.00226 0.00648 0.00770 0.00991 Eigenvalues --- 0.01116 0.01319 0.01405 0.01535 0.01651 Eigenvalues --- 0.01885 0.02197 0.02295 0.02466 0.02894 Eigenvalues --- 0.03423 0.04132 0.04332 0.04944 0.05237 Eigenvalues --- 0.06384 0.06483 0.07621 0.08353 0.09404 Eigenvalues --- 0.10744 0.10960 0.13416 0.20599 0.20862 Eigenvalues --- 0.23191 0.24604 0.25952 0.26540 0.26960 Eigenvalues --- 0.27506 0.27670 0.27867 0.39159 0.55698 Eigenvalues --- 0.55892 0.64760 Eigenvectors required to have negative eigenvalues: R5 R10 R4 D4 A30 1 -0.28561 -0.25366 -0.23181 -0.21521 0.21024 R8 A34 A14 D8 A20 1 -0.20841 -0.20556 0.18722 0.18433 -0.18276 Angle between quadratic step and forces= 67.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016246 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R2 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R3 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R4 4.40848 0.00000 0.00000 -0.00010 -0.00010 4.40839 R5 4.49268 0.00000 0.00000 -0.00022 -0.00022 4.49246 R6 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R7 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R8 4.40803 0.00000 0.00000 0.00036 0.00036 4.40839 R9 4.29947 0.00000 0.00000 0.00040 0.00040 4.29987 R10 4.49208 0.00001 0.00000 0.00038 0.00038 4.49246 R11 2.05139 0.00001 0.00000 0.00002 0.00002 2.05141 R12 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R13 2.60738 0.00001 0.00000 0.00000 0.00000 2.60738 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66661 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.60736 0.00001 0.00000 0.00002 0.00002 2.60738 R18 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R19 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 A1 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A2 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A3 2.04301 0.00000 0.00000 -0.00004 -0.00004 2.04296 A4 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A5 1.28238 0.00000 0.00000 -0.00002 -0.00002 1.28235 A6 1.72094 0.00000 0.00000 0.00019 0.00019 1.72113 A7 1.09637 0.00000 0.00000 -0.00001 -0.00001 1.09635 A8 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A9 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A10 1.72127 0.00000 0.00000 -0.00014 -0.00014 1.72113 A11 1.99324 0.00000 0.00000 0.00000 0.00000 1.99325 A12 2.04292 0.00000 0.00000 0.00005 0.00005 2.04296 A13 1.09637 0.00000 0.00000 -0.00001 -0.00001 1.09635 A14 1.98649 0.00000 0.00000 0.00003 0.00003 1.98652 A15 1.49508 0.00000 0.00000 0.00012 0.00012 1.49520 A16 1.57669 0.00000 0.00000 -0.00019 -0.00019 1.57650 A17 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A18 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A19 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A20 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 A21 1.42008 0.00000 0.00000 -0.00013 -0.00013 1.41994 A22 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A23 2.10683 0.00000 0.00000 0.00002 0.00002 2.10684 A24 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A25 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A26 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A27 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A28 1.57625 0.00000 0.00000 0.00025 0.00025 1.57650 A29 1.49536 0.00000 0.00000 -0.00016 -0.00016 1.49521 A30 1.98648 0.00000 0.00000 0.00004 0.00004 1.98652 A31 2.11117 0.00000 0.00000 -0.00004 -0.00004 2.11113 A32 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A33 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97862 A34 1.13281 0.00000 0.00000 -0.00007 -0.00007 1.13274 D1 -1.56380 0.00000 0.00000 -0.00013 -0.00013 -1.56393 D2 1.97809 0.00000 0.00000 0.00005 0.00005 1.97815 D3 -0.11387 0.00000 0.00000 -0.00019 -0.00019 -0.11406 D4 2.71454 0.00000 0.00000 -0.00025 -0.00025 2.71429 D5 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D6 -2.24496 0.00000 0.00000 -0.00029 -0.00029 -2.24525 D7 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D8 -2.71413 0.00000 0.00000 -0.00016 -0.00016 -2.71429 D9 1.32374 0.00000 0.00000 -0.00009 -0.00009 1.32365 D10 -1.32351 0.00000 0.00000 -0.00014 -0.00014 -1.32365 D11 2.24549 0.00000 0.00000 -0.00024 -0.00024 2.24525 D12 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D13 0.24694 0.00000 0.00000 0.00040 0.00040 0.24734 D14 2.15266 0.00000 0.00000 0.00037 0.00037 2.15304 D15 -2.03966 0.00000 0.00000 0.00028 0.00028 -2.03937 D16 -1.94689 0.00000 0.00000 0.00025 0.00025 -1.94665 D17 2.22388 0.00000 0.00000 0.00031 0.00031 2.22418 D18 0.24000 0.00000 0.00000 0.00040 0.00040 0.24040 D19 -1.97817 0.00000 0.00000 0.00003 0.00003 -1.97815 D20 1.56401 0.00000 0.00000 -0.00008 -0.00008 1.56393 D21 0.11421 0.00000 0.00000 -0.00015 -0.00015 0.11406 D22 2.03916 0.00000 0.00000 0.00021 0.00021 2.03937 D23 -0.24765 0.00000 0.00000 0.00031 0.00031 -0.24734 D24 -0.24071 0.00000 0.00000 0.00030 0.00030 -0.24041 D25 -2.22442 0.00000 0.00000 0.00023 0.00023 -2.22419 D26 1.94644 0.00000 0.00000 0.00021 0.00021 1.94665 D27 0.10897 0.00000 0.00000 -0.00014 -0.00014 0.10883 D28 -0.28664 0.00000 0.00000 -0.00020 -0.00020 -0.28684 D29 1.78057 0.00000 0.00000 0.00002 0.00002 1.78059 D30 1.38496 0.00000 0.00000 -0.00003 -0.00003 1.38493 D31 -1.74656 0.00000 0.00000 0.00009 0.00009 -1.74647 D32 -2.14217 0.00000 0.00000 0.00003 0.00003 -2.14214 D33 1.47376 0.00000 0.00000 0.00011 0.00011 1.47386 D34 -1.48564 0.00000 0.00000 0.00009 0.00009 -1.48554 D35 -2.73954 0.00000 0.00000 0.00001 0.00001 -2.73953 D36 0.58426 0.00000 0.00000 -0.00001 -0.00001 0.58425 D37 -0.01227 0.00000 0.00000 0.00008 0.00008 -0.01219 D38 -2.97166 0.00000 0.00000 0.00006 0.00006 -2.97159 D39 2.96261 0.00000 0.00000 0.00001 0.00001 2.96261 D40 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.96263 0.00000 0.00000 0.00002 0.00002 -2.96261 D43 1.48550 0.00000 0.00000 0.00004 0.00004 1.48554 D44 2.97158 0.00000 0.00000 0.00001 0.00001 2.97159 D45 -0.58406 0.00000 0.00000 -0.00019 -0.00019 -0.58425 D46 -1.47392 0.00000 0.00000 0.00006 0.00006 -1.47386 D47 0.01216 0.00000 0.00000 0.00003 0.00003 0.01219 D48 2.73970 0.00000 0.00000 -0.00017 -0.00017 2.73953 D49 -0.10864 0.00000 0.00000 -0.00018 -0.00018 -0.10883 D50 1.74629 0.00000 0.00000 0.00019 0.00019 1.74647 D51 -1.78059 0.00000 0.00000 0.00000 0.00000 -1.78060 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-5.690036D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,16) 2.3329 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3774 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R8 R(4,8) 2.3326 -DE/DX = 0.0 ! ! R9 R(5,8) 2.2752 -DE/DX = 0.0 ! ! R10 R(6,7) 2.3771 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2059 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6503 -DE/DX = 0.0 ! ! A3 A(2,1,16) 117.0557 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9038 -DE/DX = 0.0 ! ! A5 A(3,1,16) 73.4748 -DE/DX = 0.0 ! ! A6 A(4,1,16) 98.6025 -DE/DX = 0.0 ! ! A7 A(1,2,14) 62.8171 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.8991 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.6505 -DE/DX = 0.0 ! ! A10 A(1,4,8) 98.6217 -DE/DX = 0.0 ! ! A11 A(5,4,6) 114.2044 -DE/DX = 0.0 ! ! A12 A(6,4,8) 117.0505 -DE/DX = 0.0 ! ! A13 A(4,6,7) 62.8171 -DE/DX = 0.0 ! ! A14 A(6,7,8) 113.8176 -DE/DX = 0.0 ! ! A15 A(6,7,9) 85.6618 -DE/DX = 0.0 ! ! A16 A(6,7,10) 90.3378 -DE/DX = 0.0 ! ! A17 A(8,7,9) 113.3658 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.7654 -DE/DX = 0.0 ! ! A19 A(9,7,10) 120.9578 -DE/DX = 0.0 ! ! A20 A(4,8,7) 64.9014 -DE/DX = 0.0 ! ! A21 A(5,8,7) 81.3643 -DE/DX = 0.0 ! ! A22 A(7,10,11) 120.1414 -DE/DX = 0.0 ! ! A23 A(7,10,12) 120.7122 -DE/DX = 0.0 ! ! A24 A(11,10,12) 118.3421 -DE/DX = 0.0 ! ! A25 A(10,12,13) 118.3418 -DE/DX = 0.0 ! ! A26 A(10,12,14) 120.7125 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.1418 -DE/DX = 0.0 ! ! A28 A(2,14,12) 90.3124 -DE/DX = 0.0 ! ! A29 A(2,14,15) 85.6779 -DE/DX = 0.0 ! ! A30 A(2,14,16) 113.817 -DE/DX = 0.0 ! ! A31 A(12,14,15) 120.9612 -DE/DX = 0.0 ! ! A32 A(12,14,16) 121.7651 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.3679 -DE/DX = 0.0 ! ! A34 A(1,16,14) 64.9051 -DE/DX = 0.0 ! ! D1 D(3,1,2,14) -89.5992 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 113.3365 -DE/DX = 0.0 ! ! D3 D(16,1,2,14) -6.5244 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 155.5317 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 0.0202 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -128.6268 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 0.0034 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) -155.5081 -DE/DX = 0.0 ! ! D9 D(3,1,4,8) 75.8449 -DE/DX = 0.0 ! ! D10 D(16,1,4,5) -75.8313 -DE/DX = 0.0 ! ! D11 D(16,1,4,6) 128.6571 -DE/DX = 0.0 ! ! D12 D(16,1,4,8) 0.0102 -DE/DX = 0.0 ! ! D13 D(2,1,16,14) 14.1486 -DE/DX = 0.0 ! ! D14 D(3,1,16,14) 123.3386 -DE/DX = 0.0 ! ! D15 D(4,1,16,14) -116.8637 -DE/DX = 0.0 ! ! D16 D(1,2,14,12) -111.5489 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) 127.4189 -DE/DX = 0.0 ! ! D18 D(1,2,14,16) 13.7512 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) -113.341 -DE/DX = 0.0 ! ! D20 D(5,4,6,7) 89.6112 -DE/DX = 0.0 ! ! D21 D(8,4,6,7) 6.5436 -DE/DX = 0.0 ! ! D22 D(1,4,8,7) 116.8353 -DE/DX = 0.0 ! ! D23 D(6,4,8,7) -14.1895 -DE/DX = 0.0 ! ! D24 D(4,6,7,8) -13.7916 -DE/DX = 0.0 ! ! D25 D(4,6,7,9) -127.4498 -DE/DX = 0.0 ! ! D26 D(4,6,7,10) 111.5229 -DE/DX = 0.0 ! ! D27 D(6,7,8,4) 6.2435 -DE/DX = 0.0 ! ! D28 D(6,7,8,5) -16.4232 -DE/DX = 0.0 ! ! D29 D(9,7,8,4) 102.0193 -DE/DX = 0.0 ! ! D30 D(9,7,8,5) 79.3525 -DE/DX = 0.0 ! ! D31 D(10,7,8,4) -100.0707 -DE/DX = 0.0 ! ! D32 D(10,7,8,5) -122.7374 -DE/DX = 0.0 ! ! D33 D(6,7,10,11) 84.44 -DE/DX = 0.0 ! ! D34 D(6,7,10,12) -85.1207 -DE/DX = 0.0 ! ! D35 D(8,7,10,11) -156.9639 -DE/DX = 0.0 ! ! D36 D(8,7,10,12) 33.4754 -DE/DX = 0.0 ! ! D37 D(9,7,10,11) -0.7028 -DE/DX = 0.0 ! ! D38 D(9,7,10,12) -170.2635 -DE/DX = 0.0 ! ! D39 D(7,10,12,13) 169.7448 -DE/DX = 0.0 ! ! D40 D(7,10,12,14) -0.0018 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) 0.0002 -DE/DX = 0.0 ! ! D42 D(11,10,12,14) -169.7464 -DE/DX = 0.0 ! ! D43 D(10,12,14,2) 85.1131 -DE/DX = 0.0 ! ! D44 D(10,12,14,15) 170.2591 -DE/DX = 0.0 ! ! D45 D(10,12,14,16) -33.4642 -DE/DX = 0.0 ! ! D46 D(13,12,14,2) -84.4496 -DE/DX = 0.0 ! ! D47 D(13,12,14,15) 0.6965 -DE/DX = 0.0 ! ! D48 D(13,12,14,16) 156.9732 -DE/DX = 0.0 ! ! D49 D(2,14,16,1) -6.2247 -DE/DX = 0.0 ! ! D50 D(12,14,16,1) 100.0548 -DE/DX = 0.0 ! ! D51 D(15,14,16,1) -102.0204 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C6H10|JA1915|31-Oct-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.8575468463,1.3990918322,-3.3335240798|H,1.487 9012073,0.6094368858,-2.942765671|H,1.3815495055,2.3235396162,-3.54149 96999|C,-0.5048402345,1.3919467439,-3.1031103139|H,-1.0774292731,2.310 6895695,-3.1256870048|H,-0.9635132824,0.5967556199,-2.5278889213|C,-1. 5237729435,0.7310683206,-4.8341203387|H,-1.2328496513,1.6663252259,-5. 3021719505|H,-2.5528846153,0.7201542938,-4.5003957871|C,-0.8436251848, -0.4447496222,-5.0762147772|H,-1.3368661838,-1.4039915472,-4.921475843 3|C,0.5476644008,-0.4371591001,-5.3117822703|H,1.0744930167,-1.3908410 199,-5.3297609349|C,1.2570780815,0.7462286059,-5.3050021227|H,2.338736 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 12:07:20 2017.