Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9660. 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 14-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 1\TS PM6 take 11.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6184 1.45437 0.04038 H 1.11363 1.60995 0.99076 H 1.21257 1.70127 -0.83226 C -0.74603 1.39512 -0.04061 H -1.24989 1.51483 -0.99255 H -1.35741 1.60588 0.83063 C -1.60563 -0.50062 0.14746 H -1.70429 -0.31852 1.21471 H -2.53552 -0.36283 -0.39242 C 0.66944 -1.15699 0.37328 H 0.67319 -1.49513 1.40602 C 1.65092 -0.38203 -0.14691 H 1.73334 -0.18269 -1.21192 H 2.56443 -0.16866 0.39535 C -0.57045 -1.20373 -0.3739 H -0.5499 -1.54076 -1.40651 Add virtual bond connecting atoms C7 and C4 Dist= 3.95D+00. Add virtual bond connecting atoms H8 and H6 Dist= 3.77D+00. Add virtual bond connecting atoms C12 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms H13 and H3 Dist= 3.76D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0829 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0842 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3681 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.1151 calculate D2E/DX2 analytically ! ! R5 R(3,13) 1.9911 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0837 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.085 calculate D2E/DX2 analytically ! ! R8 R(4,7) 2.09 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.9928 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0872 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.084 calculate D2E/DX2 analytically ! ! R12 R(7,15) 1.3556 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0867 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3544 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.4484 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0836 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0864 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.0258 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9481 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 88.8084 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.5818 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 81.8896 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 116.3601 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 94.6652 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.7246 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.3988 calculate D2E/DX2 analytically ! ! A10 A(1,4,7) 116.3686 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 114.9544 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 89.3128 calculate D2E/DX2 analytically ! ! A13 A(6,4,7) 82.6565 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 93.7419 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 88.4948 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 101.1105 calculate D2E/DX2 analytically ! ! A17 A(4,7,15) 96.9945 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 112.9398 calculate D2E/DX2 analytically ! ! A19 A(8,7,15) 122.2562 calculate D2E/DX2 analytically ! ! A20 A(9,7,15) 121.9662 calculate D2E/DX2 analytically ! ! A21 A(6,8,7) 87.521 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 122.7205 calculate D2E/DX2 analytically ! ! A23 A(11,10,15) 118.8926 calculate D2E/DX2 analytically ! ! A24 A(12,10,15) 116.1469 calculate D2E/DX2 analytically ! ! A25 A(1,12,10) 96.2587 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 87.968 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 101.3194 calculate D2E/DX2 analytically ! ! A28 A(10,12,13) 122.4359 calculate D2E/DX2 analytically ! ! A29 A(10,12,14) 122.0994 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 112.9807 calculate D2E/DX2 analytically ! ! A31 A(3,13,12) 88.1004 calculate D2E/DX2 analytically ! ! A32 A(7,15,10) 116.0119 calculate D2E/DX2 analytically ! ! A33 A(7,15,16) 122.7434 calculate D2E/DX2 analytically ! ! A34 A(10,15,16) 118.9561 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) 99.5132 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,13) -101.2361 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,13) 14.6603 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 162.9735 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 6.3827 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -90.8227 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 4.9551 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) -151.6358 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,7) 111.1589 calculate D2E/DX2 analytically ! ! D10 D(12,1,4,5) -91.3576 calculate D2E/DX2 analytically ! ! D11 D(12,1,4,6) 112.0515 calculate D2E/DX2 analytically ! ! D12 D(12,1,4,7) 14.8462 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,10) 94.5475 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,13) -143.0394 calculate D2E/DX2 analytically ! ! D15 D(2,1,12,14) -30.0031 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,10) -149.9623 calculate D2E/DX2 analytically ! ! D17 D(3,1,12,13) -27.5492 calculate D2E/DX2 analytically ! ! D18 D(3,1,12,14) 85.4871 calculate D2E/DX2 analytically ! ! D19 D(4,1,12,10) -29.7685 calculate D2E/DX2 analytically ! ! D20 D(4,1,12,13) 92.6446 calculate D2E/DX2 analytically ! ! D21 D(4,1,12,14) -154.3191 calculate D2E/DX2 analytically ! ! D22 D(1,3,13,12) -29.2066 calculate D2E/DX2 analytically ! ! D23 D(1,4,6,8) -101.4591 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) 100.67 calculate D2E/DX2 analytically ! ! D25 D(7,4,6,8) 14.8739 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,8) 92.3553 calculate D2E/DX2 analytically ! ! D27 D(1,4,7,9) -154.5542 calculate D2E/DX2 analytically ! ! D28 D(1,4,7,15) -29.9662 calculate D2E/DX2 analytically ! ! D29 D(5,4,7,8) -143.2883 calculate D2E/DX2 analytically ! ! D30 D(5,4,7,9) -30.1978 calculate D2E/DX2 analytically ! ! D31 D(5,4,7,15) 94.3901 calculate D2E/DX2 analytically ! ! D32 D(6,4,7,8) -28.0134 calculate D2E/DX2 analytically ! ! D33 D(6,4,7,9) 85.0771 calculate D2E/DX2 analytically ! ! D34 D(6,4,7,15) -150.335 calculate D2E/DX2 analytically ! ! D35 D(4,6,8,7) -29.3331 calculate D2E/DX2 analytically ! ! D36 D(4,7,8,6) 14.7066 calculate D2E/DX2 analytically ! ! D37 D(9,7,8,6) -86.7252 calculate D2E/DX2 analytically ! ! D38 D(15,7,8,6) 112.0296 calculate D2E/DX2 analytically ! ! D39 D(4,7,15,10) 64.1914 calculate D2E/DX2 analytically ! ! D40 D(4,7,15,16) -98.4178 calculate D2E/DX2 analytically ! ! D41 D(8,7,15,10) -28.4528 calculate D2E/DX2 analytically ! ! D42 D(8,7,15,16) 168.938 calculate D2E/DX2 analytically ! ! D43 D(9,7,15,10) 171.9743 calculate D2E/DX2 analytically ! ! D44 D(9,7,15,16) 9.3652 calculate D2E/DX2 analytically ! ! D45 D(11,10,12,1) -98.8573 calculate D2E/DX2 analytically ! ! D46 D(11,10,12,13) 169.5707 calculate D2E/DX2 analytically ! ! D47 D(11,10,12,14) 8.7134 calculate D2E/DX2 analytically ! ! D48 D(15,10,12,1) 63.9233 calculate D2E/DX2 analytically ! ! D49 D(15,10,12,13) -27.6487 calculate D2E/DX2 analytically ! ! D50 D(15,10,12,14) 171.494 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,7) 58.3088 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,16) -138.3883 calculate D2E/DX2 analytically ! ! D53 D(12,10,15,7) -105.1643 calculate D2E/DX2 analytically ! ! D54 D(12,10,15,16) 58.1386 calculate D2E/DX2 analytically ! ! D55 D(1,12,13,3) 14.4456 calculate D2E/DX2 analytically ! ! D56 D(10,12,13,3) 110.5709 calculate D2E/DX2 analytically ! ! D57 D(14,12,13,3) -86.9911 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 0.618397 1.454367 0.040377 2 1 0 1.113631 1.609949 0.990756 3 1 0 1.212569 1.701268 -0.832263 4 6 0 -0.746025 1.395115 -0.040609 5 1 0 -1.249892 1.514825 -0.992552 6 1 0 -1.357411 1.605878 0.830630 7 6 0 -1.605632 -0.500620 0.147455 8 1 0 -1.704293 -0.318523 1.214710 9 1 0 -2.535519 -0.362829 -0.392418 10 6 0 0.669440 -1.156985 0.373283 11 1 0 0.673190 -1.495127 1.406024 12 6 0 1.650916 -0.382031 -0.146914 13 1 0 1.733338 -0.182694 -1.211924 14 1 0 2.564432 -0.168661 0.395352 15 6 0 -0.570454 -1.203733 -0.373895 16 1 0 -0.549898 -1.540762 -1.406508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082905 0.000000 3 H 1.084205 1.827984 0.000000 4 C 1.368107 2.137332 2.134604 0.000000 5 H 2.135673 3.086875 2.474706 1.083701 0.000000 6 H 2.133371 2.476228 3.062533 1.085021 1.828618 7 C 2.963063 3.544016 3.708155 2.090001 2.342688 8 H 3.149140 3.421967 4.096064 2.330377 2.905108 9 H 3.665610 4.372793 4.301410 2.533066 2.353419 10 C 2.632981 2.869582 3.149276 2.947552 3.562009 11 H 3.250771 3.163532 3.939264 3.529932 4.302467 12 C 2.115072 2.356046 2.236512 2.985779 3.567612 13 H 2.343357 2.906786 1.991144 3.163653 3.439383 14 H 2.558765 2.371241 2.613658 3.687083 4.394254 15 C 2.941170 3.551791 3.439230 2.626008 2.869657 16 H 3.525505 4.294320 3.734542 3.243997 3.161956 6 7 8 9 10 6 H 0.000000 7 C 2.228380 0.000000 8 H 1.992778 1.087164 0.000000 9 H 2.599922 1.084038 1.809906 0.000000 10 C 3.456979 2.378606 2.654360 3.389505 0.000000 11 H 3.751087 2.786767 2.659591 3.848676 1.086696 12 C 3.735961 3.271975 3.621530 4.193671 1.354420 13 H 4.113848 3.619076 4.210025 4.350538 2.143363 14 H 4.326582 4.190595 4.349232 5.164086 2.137350 15 C 3.156596 1.355643 2.143094 2.137509 1.448378 16 H 3.944389 2.147387 3.114046 2.521626 2.191284 11 12 13 14 15 11 H 0.000000 12 C 2.146287 0.000000 13 H 3.114490 1.086635 0.000000 14 H 2.521461 1.083555 1.809489 0.000000 15 C 2.190815 2.379327 2.655611 3.389782 0.000000 16 H 3.067306 2.787977 2.663715 3.850768 1.086416 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 0.618397 1.454367 0.040377 2 1 0 1.113631 1.609949 0.990756 3 1 0 1.212570 1.701268 -0.832263 4 6 0 -0.746025 1.395115 -0.040609 5 1 0 -1.249892 1.514825 -0.992552 6 1 0 -1.357411 1.605878 0.830630 7 6 0 -1.605632 -0.500620 0.147455 8 1 0 -1.704293 -0.318523 1.214710 9 1 0 -2.535519 -0.362828 -0.392418 10 6 0 0.669440 -1.156985 0.373283 11 1 0 0.673190 -1.495127 1.406024 12 6 0 1.650916 -0.382032 -0.146914 13 1 0 1.733338 -0.182695 -1.211924 14 1 0 2.564432 -0.168662 0.395352 15 6 0 -0.570454 -1.203733 -0.373895 16 1 0 -0.549898 -1.540762 -1.406508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3268390 4.0513086 2.3788651 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 144.2145595825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.131352218237 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0062 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=9.40D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.48D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.68D-04 Max=5.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.12D-04 Max=7.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.64D-05 Max=1.44D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.02D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.34D-07 Max=6.77D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.54D-07 Max=1.13D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=1.97D-08 Max=1.42D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=1.85D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06403 -0.95093 -0.94905 -0.77367 -0.75453 Alpha occ. eigenvalues -- -0.69693 -0.57942 -0.57786 -0.56260 -0.53047 Alpha occ. eigenvalues -- -0.50201 -0.47207 -0.44760 -0.43042 -0.42068 Alpha occ. eigenvalues -- -0.34716 -0.30970 Alpha virt. eigenvalues -- 0.02600 0.03370 0.08686 0.17315 0.20448 Alpha virt. eigenvalues -- 0.21261 0.21268 0.21496 0.21796 0.22175 Alpha virt. eigenvalues -- 0.23280 0.23342 0.23576 0.24287 0.24365 Alpha virt. eigenvalues -- 0.24820 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.298590 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860064 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.857700 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.295371 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860159 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857678 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 4.277132 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850001 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859785 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.137358 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857089 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280991 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 0.849641 0.000000 0.000000 0.000000 14 H 0.000000 0.859390 0.000000 0.000000 15 C 0.000000 0.000000 4.142348 0.000000 16 H 0.000000 0.000000 0.000000 0.856703 Mulliken charges: 1 1 C -0.298590 2 H 0.139936 3 H 0.142300 4 C -0.295371 5 H 0.139841 6 H 0.142322 7 C -0.277132 8 H 0.149999 9 H 0.140215 10 C -0.137358 11 H 0.142911 12 C -0.280991 13 H 0.150359 14 H 0.140610 15 C -0.142348 16 H 0.143297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016354 4 C -0.013209 7 C 0.013082 10 C 0.005554 12 C 0.009978 15 C 0.000950 APT charges: 1 1 C -0.298590 2 H 0.139936 3 H 0.142300 4 C -0.295371 5 H 0.139841 6 H 0.142322 7 C -0.277132 8 H 0.149999 9 H 0.140215 10 C -0.137358 11 H 0.142911 12 C -0.280991 13 H 0.150359 14 H 0.140610 15 C -0.142348 16 H 0.143297 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016354 4 C -0.013209 7 C 0.013082 10 C 0.005554 12 C 0.009978 15 C 0.000950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0325 Y= 0.3924 Z= 0.0079 Tot= 0.3938 N-N= 1.442145595825D+02 E-N=-2.463985640524D+02 KE=-2.102958788740D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.417 0.983 40.306 -2.645 0.043 26.194 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014785828 0.026283459 0.002713562 2 1 -0.000024525 0.000030472 -0.000009352 3 1 0.000003664 0.000001728 -0.000016698 4 6 0.013036323 0.028738717 -0.002860728 5 1 -0.000002478 -0.000005305 0.000011658 6 1 -0.000003617 0.000006221 0.000002004 7 6 -0.013033377 -0.028721918 0.002835039 8 1 -0.000001307 -0.000001054 0.000003126 9 1 -0.000004203 -0.000007241 0.000006398 10 6 -0.000054230 -0.000002265 0.000015931 11 1 0.000016486 -0.000001594 -0.000010832 12 6 0.014846301 -0.026318974 -0.002705998 13 1 -0.000011023 0.000005535 0.000018635 14 1 -0.000006473 -0.000012327 -0.000003817 15 6 0.000025412 -0.000007706 -0.000000160 16 1 -0.000001126 0.000012251 0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.028738717 RMS 0.008949085 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022253643 RMS 0.003523861 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 --- -0.02225 0.00198 0.00453 0.00904 0.00960 Eigenvalues --- 0.01231 0.01248 0.01447 0.01852 0.01919 Eigenvalues --- 0.02146 0.02329 0.02543 0.02678 0.02968 Eigenvalues --- 0.03467 0.03904 0.03970 0.03998 0.04147 Eigenvalues --- 0.04807 0.04870 0.05463 0.05975 0.08003 Eigenvalues --- 0.08392 0.10185 0.10324 0.21983 0.22377 Eigenvalues --- 0.25504 0.25612 0.26399 0.26932 0.27002 Eigenvalues --- 0.27370 0.27468 0.27778 0.38926 0.57093 Eigenvalues --- 0.66264 0.66745 Eigenvectors required to have negative eigenvalues: R8 R4 D8 D4 D41 1 -0.50142 -0.48921 0.24498 -0.18753 -0.15957 D49 D24 D1 D11 A15 1 -0.15288 0.13951 0.13423 0.12852 0.12832 RFO step: Lambda0=2.153792582D-02 Lambda=-8.96011042D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.02168688 RMS(Int)= 0.00110206 Iteration 2 RMS(Cart)= 0.00083736 RMS(Int)= 0.00065360 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00065360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04639 -0.00002 0.00000 0.00113 0.00113 2.04752 R2 2.04885 0.00069 0.00000 -0.00034 -0.00053 2.04832 R3 2.58535 -0.00197 0.00000 0.02917 0.02886 2.61421 R4 3.99691 0.02139 0.00000 -0.10064 -0.10073 3.89618 R5 3.76272 0.00813 0.00000 0.12753 0.12749 3.89020 R6 2.04790 -0.00001 0.00000 0.00157 0.00157 2.04947 R7 2.05039 0.00064 0.00000 -0.00014 -0.00034 2.05005 R8 3.94953 0.02225 0.00000 -0.10164 -0.10173 3.84780 R9 3.76580 0.00841 0.00000 0.12930 0.12926 3.89506 R10 2.05444 0.00009 0.00000 -0.00130 -0.00109 2.05336 R11 2.04854 0.00000 0.00000 0.00250 0.00250 2.05104 R12 2.56179 0.00159 0.00000 0.02051 0.02069 2.58249 R13 2.05356 -0.00001 0.00000 0.00041 0.00041 2.05397 R14 2.55948 0.00173 0.00000 0.01974 0.01992 2.57941 R15 2.73704 0.00148 0.00000 -0.02544 -0.02514 2.71190 R16 2.05344 0.00016 0.00000 -0.00145 -0.00123 2.05221 R17 2.04762 -0.00001 0.00000 0.00219 0.00219 2.04981 R18 2.05303 0.00000 0.00000 0.00024 0.00024 2.05327 A1 2.00758 -0.00028 0.00000 -0.00261 -0.00577 2.00181 A2 2.11094 -0.00009 0.00000 -0.02035 -0.02186 2.08909 A3 1.55000 0.00086 0.00000 0.05219 0.05294 1.60294 A4 2.10455 0.00136 0.00000 -0.01375 -0.01490 2.08964 A5 1.42924 -0.00228 0.00000 0.04737 0.04758 1.47683 A6 2.03087 -0.00137 0.00000 0.00216 0.00211 2.03298 A7 1.65222 0.00243 0.00000 -0.04871 -0.04902 1.60320 A8 2.10704 -0.00010 0.00000 -0.02171 -0.02335 2.08369 A9 2.10136 0.00151 0.00000 -0.01437 -0.01566 2.08569 A10 2.03102 -0.00142 0.00000 0.00362 0.00360 2.03462 A11 2.00633 -0.00030 0.00000 -0.00449 -0.00780 1.99854 A12 1.55880 0.00091 0.00000 0.05339 0.05418 1.61299 A13 1.44263 -0.00242 0.00000 0.04834 0.04857 1.49120 A14 1.63611 0.00259 0.00000 -0.04928 -0.04961 1.58650 A15 1.54453 -0.00403 0.00000 0.06444 0.06445 1.60897 A16 1.76471 0.00046 0.00000 0.00214 0.00217 1.76688 A17 1.69287 0.00085 0.00000 0.00801 0.00817 1.70105 A18 1.97117 -0.00008 0.00000 -0.00625 -0.00725 1.96392 A19 2.13377 0.00178 0.00000 -0.00296 -0.00458 2.12919 A20 2.12871 -0.00080 0.00000 -0.01479 -0.01520 2.11351 A21 1.52753 0.00420 0.00000 -0.05948 -0.05906 1.46847 A22 2.14188 -0.00166 0.00000 -0.01533 -0.01583 2.12605 A23 2.07507 -0.00079 0.00000 0.01092 0.01006 2.08513 A24 2.02714 0.00246 0.00000 -0.01157 -0.01190 2.01525 A25 1.68003 0.00101 0.00000 0.00746 0.00764 1.68767 A26 1.53533 -0.00390 0.00000 0.06385 0.06385 1.59918 A27 1.76836 0.00035 0.00000 -0.00162 -0.00164 1.76671 A28 2.13691 0.00165 0.00000 -0.00231 -0.00385 2.13306 A29 2.13104 -0.00081 0.00000 -0.01384 -0.01418 2.11686 A30 1.97188 -0.00005 0.00000 -0.00483 -0.00560 1.96628 A31 1.53764 0.00408 0.00000 -0.05931 -0.05886 1.47878 A32 2.02479 0.00239 0.00000 -0.01240 -0.01276 2.01203 A33 2.14228 -0.00163 0.00000 -0.01520 -0.01571 2.12657 A34 2.07618 -0.00078 0.00000 0.01126 0.01039 2.08657 D1 1.73683 -0.00083 0.00000 0.07641 0.07643 1.81326 D2 -1.76690 0.00202 0.00000 -0.03389 -0.03380 -1.80070 D3 0.25587 -0.00075 0.00000 -0.00529 -0.00560 0.25027 D4 2.84442 0.00097 0.00000 -0.10731 -0.10648 2.73795 D5 0.11140 -0.00215 0.00000 0.00934 0.00933 0.12072 D6 -1.58516 0.00105 0.00000 -0.04731 -0.04680 -1.63195 D7 0.08648 -0.00203 0.00000 0.00578 0.00584 0.09232 D8 -2.64654 -0.00515 0.00000 0.12242 0.12164 -2.52490 D9 1.94009 -0.00196 0.00000 0.06577 0.06552 2.00561 D10 -1.59449 0.00103 0.00000 -0.04904 -0.04848 -1.64297 D11 1.95567 -0.00209 0.00000 0.06761 0.06732 2.02299 D12 0.25911 0.00111 0.00000 0.01096 0.01120 0.27032 D13 1.65016 -0.00061 0.00000 0.00259 0.00201 1.65218 D14 -2.49651 0.00066 0.00000 0.00733 0.00711 -2.48940 D15 -0.52365 -0.00017 0.00000 0.01525 0.01500 -0.50866 D16 -2.61734 -0.00083 0.00000 -0.01313 -0.01292 -2.63025 D17 -0.48082 0.00044 0.00000 -0.00839 -0.00782 -0.48865 D18 1.49203 -0.00039 0.00000 -0.00046 0.00007 1.49210 D19 -0.51956 -0.00058 0.00000 -0.00507 -0.00528 -0.52484 D20 1.61695 0.00068 0.00000 -0.00033 -0.00019 1.61676 D21 -2.69338 -0.00014 0.00000 0.00759 0.00770 -2.68568 D22 -0.50975 -0.00109 0.00000 0.02012 0.02032 -0.48943 D23 -1.77080 0.00208 0.00000 -0.03664 -0.03651 -1.80731 D24 1.75702 -0.00088 0.00000 0.07733 0.07728 1.83430 D25 0.25960 -0.00079 0.00000 -0.00595 -0.00623 0.25337 D26 1.61190 0.00074 0.00000 0.00098 0.00110 1.61300 D27 -2.69748 -0.00014 0.00000 0.00775 0.00790 -2.68958 D28 -0.52301 -0.00058 0.00000 -0.00470 -0.00492 -0.52793 D29 -2.50085 0.00070 0.00000 0.00854 0.00831 -2.49254 D30 -0.52705 -0.00017 0.00000 0.01532 0.01511 -0.51194 D31 1.64742 -0.00061 0.00000 0.00287 0.00229 1.64971 D32 -0.48893 0.00045 0.00000 -0.00749 -0.00692 -0.49585 D33 1.48488 -0.00043 0.00000 -0.00071 -0.00012 1.48475 D34 -2.62384 -0.00086 0.00000 -0.01316 -0.01294 -2.63678 D35 -0.51196 -0.00119 0.00000 0.02176 0.02188 -0.49008 D36 0.25668 -0.00086 0.00000 -0.00302 -0.00303 0.25364 D37 -1.51364 0.00037 0.00000 -0.03246 -0.03242 -1.54606 D38 1.95529 -0.00230 0.00000 0.04708 0.04721 2.00250 D39 1.12035 -0.00107 0.00000 0.00074 0.00102 1.12137 D40 -1.71771 -0.00093 0.00000 0.05915 0.05885 -1.65886 D41 -0.49660 0.00292 0.00000 -0.08075 -0.08039 -0.57699 D42 2.94852 0.00306 0.00000 -0.02233 -0.02256 2.92596 D43 3.00152 -0.00018 0.00000 0.00405 0.00424 3.00576 D44 0.16345 -0.00004 0.00000 0.06246 0.06207 0.22552 D45 -1.72539 -0.00085 0.00000 0.06078 0.06050 -1.66489 D46 2.95957 0.00294 0.00000 -0.01978 -0.02004 2.93953 D47 0.15208 0.00002 0.00000 0.05963 0.05926 0.21134 D48 1.11567 -0.00093 0.00000 0.00290 0.00319 1.11886 D49 -0.48256 0.00287 0.00000 -0.07766 -0.07734 -0.55990 D50 2.99313 -0.00005 0.00000 0.00175 0.00196 2.99510 D51 1.01768 0.00143 0.00000 -0.04018 -0.04037 0.97731 D52 -2.41533 0.00111 0.00000 -0.10093 -0.10145 -2.51678 D53 -1.83546 0.00169 0.00000 0.01994 0.02008 -1.81538 D54 1.01471 0.00137 0.00000 -0.04081 -0.04100 0.97371 D55 0.25212 -0.00081 0.00000 -0.00239 -0.00241 0.24971 D56 1.92983 -0.00203 0.00000 0.04695 0.04710 1.97692 D57 -1.51828 0.00047 0.00000 -0.02756 -0.02758 -1.54586 Item Value Threshold Converged? Maximum Force 0.022254 0.000450 NO RMS Force 0.003524 0.000300 NO Maximum Displacement 0.083801 0.001800 NO RMS Displacement 0.021667 0.001200 NO Predicted change in Energy= 5.697806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628150 1.415726 0.039133 2 1 0 1.103737 1.620907 0.990815 3 1 0 1.202550 1.718517 -0.828779 4 6 0 -0.751722 1.355176 -0.038492 5 1 0 -1.239213 1.527947 -0.991755 6 1 0 -1.347804 1.624186 0.827072 7 6 0 -1.595048 -0.487859 0.156453 8 1 0 -1.720521 -0.362869 1.228512 9 1 0 -2.523704 -0.354267 -0.389222 10 6 0 0.662758 -1.164718 0.371509 11 1 0 0.664376 -1.455119 1.418910 12 6 0 1.639217 -0.370436 -0.156476 13 1 0 1.751597 -0.225185 -1.226817 14 1 0 2.550683 -0.158302 0.392009 15 6 0 -0.563613 -1.211842 -0.372288 16 1 0 -0.544654 -1.502426 -1.419080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083504 0.000000 3 H 1.083923 1.824887 0.000000 4 C 1.383379 2.138414 2.139100 0.000000 5 H 2.135970 3.070609 2.454604 1.084531 0.000000 6 H 2.137451 2.457005 3.042211 1.084841 1.824606 7 C 2.929165 3.525123 3.696665 2.036168 2.347014 8 H 3.177149 3.459523 4.136297 2.344258 2.955745 9 H 3.640130 4.354784 4.286562 2.486992 2.357052 10 C 2.601992 2.887509 3.169402 2.918685 3.567412 11 H 3.185411 3.136596 3.926028 3.468012 4.281780 12 C 2.061770 2.359759 2.237497 2.950974 3.547804 13 H 2.357404 2.957307 2.058607 3.190026 3.474719 14 H 2.509626 2.370191 2.613472 3.658118 4.372819 15 C 2.914393 3.558451 3.451771 2.595455 2.889052 16 H 3.466622 4.275511 3.711556 3.180376 3.138181 6 7 8 9 10 6 H 0.000000 7 C 2.229707 0.000000 8 H 2.061179 1.086589 0.000000 9 H 2.603151 1.085361 1.806167 0.000000 10 C 3.468124 2.366871 2.656584 3.374772 0.000000 11 H 3.725756 2.763040 2.630018 3.826888 1.086915 12 C 3.724001 3.251490 3.634019 4.169454 1.364963 13 H 4.152700 3.630767 4.254785 4.358489 2.150101 14 H 4.308682 4.165475 4.357151 5.137910 2.139521 15 C 3.177496 1.366594 2.149826 2.139551 1.435075 16 H 3.932678 2.148250 3.113036 2.509086 2.185887 11 12 13 14 15 11 H 0.000000 12 C 2.146787 0.000000 13 H 3.113624 1.085981 0.000000 14 H 2.508866 1.084715 1.806546 0.000000 15 C 2.185299 2.367911 2.657802 3.375342 0.000000 16 H 3.085155 2.764935 2.634593 3.829859 1.086541 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 0.636298 1.419462 0.042815 2 1 0 1.107343 1.621832 0.997353 3 1 0 1.217813 1.718613 -0.821615 4 6 0 -0.743423 1.367382 -0.043192 5 1 0 -1.224039 1.543031 -0.999416 6 1 0 -1.343090 1.640155 0.818710 7 6 0 -1.599228 -0.470412 0.146776 8 1 0 -1.730444 -0.344524 1.218042 9 1 0 -2.523711 -0.331183 -0.404546 10 6 0 0.653028 -1.161106 0.375610 11 1 0 0.646494 -1.451384 1.423026 12 6 0 1.637541 -0.372902 -0.146495 13 1 0 1.757315 -0.228474 -1.216144 14 1 0 2.546942 -0.166307 0.407504 15 6 0 -0.569066 -1.200784 -0.375624 16 1 0 -0.545530 -1.491605 -1.422257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4153614 4.0774022 2.4182122 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 144.5452146593 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: "H:\Third Year TS\Exercise 1\TS PM6 take 11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000046 0.001994 0.003090 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.136601254083 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005632586 0.015889539 0.002593237 2 1 0.000499844 -0.000733239 0.000111818 3 1 0.000227317 0.000233303 -0.000443197 4 6 0.004618122 0.017259021 -0.002715193 5 1 -0.000483954 -0.000874935 -0.000112297 6 1 -0.000248715 0.000169858 0.000495297 7 6 -0.010755745 -0.016755496 0.002113399 8 1 0.000388622 0.000043187 0.000599772 9 1 -0.000088019 0.000297426 0.000055811 10 6 -0.003953713 -0.000327187 0.000400808 11 1 -0.000176299 -0.000218643 0.000035294 12 6 0.011646117 -0.015015270 -0.002064403 13 1 -0.000348051 -0.000035345 -0.000558207 14 1 0.000084331 0.000244169 -0.000082201 15 6 0.004021153 0.000024310 -0.000387937 16 1 0.000201574 -0.000200697 -0.000042000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017259021 RMS 0.005438494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012902677 RMS 0.002120825 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03752 0.00201 0.00453 0.00904 0.01131 Eigenvalues --- 0.01238 0.01268 0.01447 0.01870 0.01928 Eigenvalues --- 0.02185 0.02327 0.02540 0.02692 0.02978 Eigenvalues --- 0.03462 0.03963 0.03993 0.04007 0.04140 Eigenvalues --- 0.04831 0.04864 0.05456 0.06084 0.07996 Eigenvalues --- 0.08388 0.10169 0.10301 0.21980 0.22374 Eigenvalues --- 0.25477 0.25589 0.26395 0.26932 0.27000 Eigenvalues --- 0.27369 0.27455 0.27767 0.38800 0.57081 Eigenvalues --- 0.66187 0.66574 Eigenvectors required to have negative eigenvalues: R8 R4 D8 D4 D41 1 -0.50301 -0.49193 0.24421 -0.17632 -0.14832 D49 D24 A15 D1 A26 1 -0.14282 0.13608 0.13209 0.13207 0.12977 RFO step: Lambda0=6.966594640D-03 Lambda=-3.23033084D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.02545991 RMS(Int)= 0.00092754 Iteration 2 RMS(Cart)= 0.00074550 RMS(Int)= 0.00043753 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00043753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04752 0.00018 0.00000 0.00075 0.00075 2.04827 R2 2.04832 0.00078 0.00000 -0.00001 -0.00017 2.04814 R3 2.61421 0.00279 0.00000 0.03723 0.03713 2.65133 R4 3.89618 0.01240 0.00000 -0.08539 -0.08550 3.81068 R5 3.89020 0.00487 0.00000 0.14511 0.14516 4.03536 R6 2.04947 0.00018 0.00000 0.00089 0.00089 2.05036 R7 2.05005 0.00077 0.00000 0.00026 0.00009 2.05014 R8 3.84780 0.01290 0.00000 -0.08205 -0.08214 3.76566 R9 3.89506 0.00502 0.00000 0.14274 0.14279 4.03785 R10 2.05336 0.00023 0.00000 0.00022 0.00037 2.05372 R11 2.05104 0.00008 0.00000 0.00066 0.00066 2.05169 R12 2.58249 0.00333 0.00000 0.02639 0.02650 2.60899 R13 2.05397 0.00009 0.00000 0.00075 0.00075 2.05472 R14 2.57941 0.00337 0.00000 0.02584 0.02595 2.60536 R15 2.71190 -0.00065 0.00000 -0.03337 -0.03332 2.67858 R16 2.05221 0.00025 0.00000 0.00003 0.00019 2.05240 R17 2.04981 0.00008 0.00000 0.00056 0.00056 2.05037 R18 2.05327 0.00010 0.00000 0.00066 0.00066 2.05392 A1 2.00181 -0.00020 0.00000 -0.00568 -0.00784 1.99397 A2 2.08909 0.00018 0.00000 -0.01831 -0.01933 2.06976 A3 1.60294 0.00024 0.00000 0.03575 0.03620 1.63914 A4 2.08964 0.00096 0.00000 -0.01687 -0.01795 2.07170 A5 1.47683 -0.00145 0.00000 0.04680 0.04700 1.52383 A6 2.03298 -0.00086 0.00000 0.00533 0.00541 2.03839 A7 1.60320 0.00149 0.00000 -0.04845 -0.04891 1.55429 A8 2.08369 0.00021 0.00000 -0.01844 -0.01944 2.06426 A9 2.08569 0.00106 0.00000 -0.01764 -0.01874 2.06696 A10 2.03462 -0.00091 0.00000 0.00615 0.00626 2.04088 A11 1.99854 -0.00020 0.00000 -0.00662 -0.00867 1.98986 A12 1.61299 0.00023 0.00000 0.03475 0.03517 1.64815 A13 1.49120 -0.00154 0.00000 0.04598 0.04620 1.53740 A14 1.58650 0.00159 0.00000 -0.04700 -0.04747 1.53902 A15 1.60897 -0.00218 0.00000 0.06428 0.06437 1.67335 A16 1.76688 0.00016 0.00000 0.00318 0.00313 1.77001 A17 1.70105 0.00005 0.00000 -0.01246 -0.01245 1.68860 A18 1.96392 0.00000 0.00000 -0.00330 -0.00425 1.95967 A19 2.12919 0.00079 0.00000 -0.01064 -0.01100 2.11819 A20 2.11351 0.00000 0.00000 -0.00754 -0.00781 2.10571 A21 1.46847 0.00225 0.00000 -0.05866 -0.05841 1.41006 A22 2.12605 -0.00071 0.00000 -0.01422 -0.01439 2.11166 A23 2.08513 -0.00070 0.00000 0.01111 0.01068 2.09581 A24 2.01525 0.00159 0.00000 -0.01088 -0.01125 2.00400 A25 1.68767 0.00016 0.00000 -0.01179 -0.01176 1.67591 A26 1.59918 -0.00209 0.00000 0.06579 0.06590 1.66508 A27 1.76671 0.00013 0.00000 0.00041 0.00034 1.76706 A28 2.13306 0.00070 0.00000 -0.01020 -0.01064 2.12242 A29 2.11686 -0.00003 0.00000 -0.00726 -0.00754 2.10932 A30 1.96628 0.00000 0.00000 -0.00250 -0.00334 1.96294 A31 1.47878 0.00217 0.00000 -0.06059 -0.06030 1.41849 A32 2.01203 0.00157 0.00000 -0.01113 -0.01148 2.00056 A33 2.12657 -0.00070 0.00000 -0.01418 -0.01436 2.11221 A34 2.08657 -0.00070 0.00000 0.01121 0.01078 2.09735 D1 1.81326 -0.00074 0.00000 0.05558 0.05548 1.86874 D2 -1.80070 0.00132 0.00000 -0.03687 -0.03659 -1.83729 D3 0.25027 -0.00036 0.00000 -0.00604 -0.00616 0.24411 D4 2.73795 0.00119 0.00000 -0.07165 -0.07104 2.66691 D5 0.12072 -0.00100 0.00000 0.02010 0.02001 0.14073 D6 -1.63195 0.00095 0.00000 -0.03307 -0.03270 -1.66466 D7 0.09232 -0.00089 0.00000 0.02201 0.02194 0.11426 D8 -2.52490 -0.00308 0.00000 0.11376 0.11299 -2.41192 D9 2.00561 -0.00112 0.00000 0.06059 0.06027 2.06588 D10 -1.64297 0.00098 0.00000 -0.03216 -0.03178 -1.67475 D11 2.02299 -0.00121 0.00000 0.05959 0.05927 2.08226 D12 0.27032 0.00075 0.00000 0.00642 0.00656 0.27687 D13 1.65218 0.00001 0.00000 0.00140 0.00106 1.65324 D14 -2.48940 0.00041 0.00000 0.00015 -0.00014 -2.48954 D15 -0.50866 -0.00005 0.00000 0.01269 0.01258 -0.49608 D16 -2.63025 -0.00020 0.00000 -0.00786 -0.00770 -2.63795 D17 -0.48865 0.00020 0.00000 -0.00910 -0.00890 -0.49754 D18 1.49210 -0.00026 0.00000 0.00344 0.00382 1.49592 D19 -0.52484 -0.00002 0.00000 -0.00149 -0.00151 -0.52635 D20 1.61676 0.00038 0.00000 -0.00273 -0.00271 1.61406 D21 -2.68568 -0.00008 0.00000 0.00981 0.01001 -2.67566 D22 -0.48943 -0.00070 0.00000 0.01893 0.01873 -0.47070 D23 -1.80731 0.00138 0.00000 -0.03786 -0.03753 -1.84484 D24 1.83430 -0.00081 0.00000 0.05283 0.05273 1.88703 D25 0.25337 -0.00038 0.00000 -0.00688 -0.00696 0.24641 D26 1.61300 0.00040 0.00000 -0.00132 -0.00131 1.61170 D27 -2.68958 -0.00008 0.00000 0.01068 0.01092 -2.67866 D28 -0.52793 -0.00001 0.00000 -0.00046 -0.00048 -0.52840 D29 -2.49254 0.00044 0.00000 0.00142 0.00114 -2.49141 D30 -0.51194 -0.00004 0.00000 0.01342 0.01336 -0.49858 D31 1.64971 0.00002 0.00000 0.00228 0.00197 1.65168 D32 -0.49585 0.00021 0.00000 -0.00713 -0.00694 -0.50279 D33 1.48475 -0.00027 0.00000 0.00487 0.00529 1.49004 D34 -2.63678 -0.00021 0.00000 -0.00627 -0.00611 -2.64289 D35 -0.49008 -0.00076 0.00000 0.02043 0.02013 -0.46995 D36 0.25364 -0.00043 0.00000 -0.00354 -0.00332 0.25032 D37 -1.54606 0.00034 0.00000 -0.03450 -0.03450 -1.58056 D38 2.00250 -0.00165 0.00000 0.02128 0.02110 2.02360 D39 1.12137 -0.00017 0.00000 0.01271 0.01269 1.13407 D40 -1.65886 -0.00057 0.00000 0.05252 0.05225 -1.60661 D41 -0.57699 0.00224 0.00000 -0.05398 -0.05382 -0.63081 D42 2.92596 0.00184 0.00000 -0.01417 -0.01426 2.91170 D43 3.00576 0.00007 0.00000 0.00562 0.00565 3.01141 D44 0.22552 -0.00034 0.00000 0.04543 0.04521 0.27073 D45 -1.66489 -0.00053 0.00000 0.05515 0.05489 -1.61000 D46 2.93953 0.00174 0.00000 -0.01405 -0.01414 2.92539 D47 0.21134 -0.00027 0.00000 0.04542 0.04519 0.25653 D48 1.11886 -0.00010 0.00000 0.01507 0.01506 1.13393 D49 -0.55990 0.00217 0.00000 -0.05413 -0.05397 -0.61387 D50 2.99510 0.00016 0.00000 0.00534 0.00536 3.00046 D51 0.97731 0.00052 0.00000 -0.06577 -0.06581 0.91150 D52 -2.51678 0.00090 0.00000 -0.11010 -0.11052 -2.62730 D53 -1.81538 0.00011 0.00000 -0.02129 -0.02095 -1.83634 D54 0.97371 0.00049 0.00000 -0.06561 -0.06566 0.90805 D55 0.24971 -0.00040 0.00000 -0.00260 -0.00240 0.24732 D56 1.97692 -0.00147 0.00000 0.02434 0.02414 2.00107 D57 -1.54586 0.00036 0.00000 -0.03134 -0.03141 -1.57727 Item Value Threshold Converged? Maximum Force 0.012903 0.000450 NO RMS Force 0.002121 0.000300 NO Maximum Displacement 0.109834 0.001800 NO RMS Displacement 0.025423 0.001200 NO Predicted change in Energy= 1.942817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640483 1.378338 0.035556 2 1 0 1.102447 1.618104 0.986313 3 1 0 1.189525 1.734399 -0.828424 4 6 0 -0.759468 1.317033 -0.034147 5 1 0 -1.236263 1.525508 -0.986218 6 1 0 -1.334116 1.640115 0.827467 7 6 0 -1.595318 -0.480752 0.166284 8 1 0 -1.741668 -0.416183 1.241231 9 1 0 -2.522012 -0.349407 -0.383945 10 6 0 0.650440 -1.158601 0.373826 11 1 0 0.641926 -1.396997 1.434649 12 6 0 1.637731 -0.362600 -0.166950 13 1 0 1.775485 -0.277208 -1.240870 14 1 0 2.547072 -0.151090 0.385870 15 6 0 -0.552353 -1.205825 -0.374641 16 1 0 -0.527122 -1.445397 -1.434498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083898 0.000000 3 H 1.083831 1.820543 0.000000 4 C 1.403025 2.144460 2.145610 0.000000 5 H 2.141929 3.060885 2.439874 1.085005 0.000000 6 H 2.143523 2.441834 3.019872 1.084887 1.819935 7 C 2.910690 3.515051 3.694820 1.992700 2.341423 8 H 3.216924 3.506037 4.183344 2.365448 2.997854 9 H 3.628010 4.345734 4.279639 2.450702 2.351847 10 C 2.559411 2.879157 3.178910 2.878029 3.551593 11 H 3.108045 3.082843 3.902179 3.389281 4.234292 12 C 2.016527 2.353664 2.244068 2.930080 3.534968 13 H 2.378724 3.000922 2.135421 3.228587 3.519270 14 H 2.469201 2.361678 2.621548 3.642116 4.359729 15 C 2.875590 3.544733 3.447459 2.554143 2.881309 16 H 3.390847 4.230940 3.664055 3.105799 3.087088 6 7 8 9 10 6 H 0.000000 7 C 2.236843 0.000000 8 H 2.136741 1.086783 0.000000 9 H 2.614730 1.085709 1.804049 0.000000 10 C 3.460790 2.354992 2.650615 3.360575 0.000000 11 H 3.673888 2.730112 2.584749 3.796739 1.087313 12 C 3.719087 3.252325 3.661446 4.165420 1.378695 13 H 4.198067 3.658392 4.307030 4.382695 2.156345 14 H 4.297330 4.161285 4.381234 5.131039 2.147659 15 C 3.186784 1.380619 2.156165 2.147812 1.417443 16 H 3.910001 2.152693 3.113507 2.506878 2.176911 11 12 13 14 15 11 H 0.000000 12 C 2.150982 0.000000 13 H 3.114046 1.086081 0.000000 14 H 2.506353 1.085011 1.804865 0.000000 15 C 2.176321 2.355978 2.651700 3.361143 0.000000 16 H 3.098551 2.732346 2.589239 3.799953 1.086889 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 0.660617 1.381277 0.044236 2 1 0 1.112914 1.614288 1.001298 3 1 0 1.227021 1.728582 -0.812067 4 6 0 -0.739002 1.341378 -0.044949 5 1 0 -1.199249 1.556782 -1.003599 6 1 0 -1.320578 1.673527 0.808531 7 6 0 -1.604983 -0.443333 0.144087 8 1 0 -1.765280 -0.376144 1.216881 9 1 0 -2.521806 -0.298020 -0.419015 10 6 0 0.627030 -1.155395 0.382985 11 1 0 0.600098 -1.393251 1.443621 12 6 0 1.633823 -0.374792 -0.144106 13 1 0 1.787807 -0.291905 -1.216016 14 1 0 2.538510 -0.177023 0.421294 15 6 0 -0.565808 -1.184477 -0.382153 16 1 0 -0.529494 -1.424789 -1.441521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5327384 4.0716361 2.4564237 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 144.8597607807 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: "H:\Third Year TS\Exercise 1\TS PM6 take 11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000058 0.003058 0.004601 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137498370563 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009542564 -0.001781737 0.000787891 2 1 0.000242141 0.000239066 0.000367617 3 1 -0.000080325 0.001776074 -0.000731922 4 6 -0.009217141 -0.002068372 -0.000849419 5 1 -0.000283633 0.000146211 -0.000356127 6 1 -0.000063131 0.001708359 0.000746955 7 6 -0.005927350 0.004228070 0.001584605 8 1 0.000087488 -0.000417938 0.000803882 9 1 -0.000363723 -0.000295021 0.000058648 10 6 -0.009148701 -0.004202201 0.000453062 11 1 -0.000114659 -0.000128486 0.000070758 12 6 0.005382657 0.005099266 -0.001575099 13 1 -0.000010579 -0.000465577 -0.000788176 14 1 0.000426752 -0.000322481 -0.000091092 15 6 0.009405641 -0.003389561 -0.000407899 16 1 0.000121999 -0.000125673 -0.000073684 ------------------------------------------------------------------- Cartesian Forces: Max 0.009542564 RMS 0.003257632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009508592 RMS 0.001437314 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06810 0.00203 0.00453 0.00902 0.01222 Eigenvalues --- 0.01241 0.01444 0.01605 0.01890 0.01967 Eigenvalues --- 0.02321 0.02338 0.02534 0.02773 0.02993 Eigenvalues --- 0.03449 0.03949 0.03980 0.04124 0.04152 Eigenvalues --- 0.04827 0.04878 0.05438 0.06304 0.07983 Eigenvalues --- 0.08376 0.10139 0.10252 0.21968 0.22365 Eigenvalues --- 0.25396 0.25518 0.26388 0.26931 0.26998 Eigenvalues --- 0.27366 0.27420 0.27736 0.38544 0.57053 Eigenvalues --- 0.65781 0.66400 Eigenvectors required to have negative eigenvalues: R8 R4 D8 D4 R3 1 0.49490 0.48936 -0.24854 0.15860 -0.13938 A15 A26 D41 D49 D24 1 -0.13563 -0.13475 0.13236 0.12950 -0.12813 RFO step: Lambda0=2.562895461D-04 Lambda=-5.49494847D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00929828 RMS(Int)= 0.00007735 Iteration 2 RMS(Cart)= 0.00006197 RMS(Int)= 0.00004136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04827 0.00048 0.00000 -0.00043 -0.00043 2.04785 R2 2.04814 0.00114 0.00000 0.00198 0.00196 2.05010 R3 2.65133 0.00951 0.00000 0.00864 0.00860 2.65993 R4 3.81068 -0.00052 0.00000 0.03082 0.03081 3.84149 R5 4.03536 0.00046 0.00000 0.02372 0.02372 4.05908 R6 2.05036 0.00047 0.00000 -0.00108 -0.00108 2.04928 R7 2.05014 0.00115 0.00000 0.00160 0.00155 2.05169 R8 3.76566 -0.00032 0.00000 0.04474 0.04476 3.81042 R9 4.03785 0.00053 0.00000 0.01959 0.01958 4.05743 R10 2.05372 0.00062 0.00000 0.00080 0.00083 2.05455 R11 2.05169 0.00025 0.00000 -0.00229 -0.00229 2.04941 R12 2.60899 0.00725 0.00000 0.00719 0.00722 2.61621 R13 2.05472 0.00010 0.00000 0.00047 0.00047 2.05519 R14 2.60536 0.00736 0.00000 0.00804 0.00806 2.61341 R15 2.67858 -0.00340 0.00000 -0.00824 -0.00819 2.67039 R16 2.05240 0.00062 0.00000 0.00100 0.00100 2.05340 R17 2.05037 0.00025 0.00000 -0.00185 -0.00185 2.04853 R18 2.05392 0.00010 0.00000 0.00067 0.00067 2.05459 A1 1.99397 0.00003 0.00000 0.00373 0.00376 1.99774 A2 2.06976 -0.00023 0.00000 0.00290 0.00288 2.07264 A3 1.63914 0.00033 0.00000 -0.01370 -0.01368 1.62546 A4 2.07170 0.00000 0.00000 -0.00442 -0.00443 2.06727 A5 1.52383 0.00006 0.00000 0.00920 0.00921 1.53304 A6 2.03839 0.00001 0.00000 0.00145 0.00142 2.03981 A7 1.55429 -0.00020 0.00000 -0.00681 -0.00684 1.54745 A8 2.06426 -0.00021 0.00000 0.00523 0.00517 2.06942 A9 2.06696 0.00003 0.00000 -0.00316 -0.00315 2.06381 A10 2.04088 -0.00002 0.00000 0.00055 0.00051 2.04139 A11 1.98986 0.00002 0.00000 0.00563 0.00561 1.99547 A12 1.64815 0.00031 0.00000 -0.01686 -0.01681 1.63134 A13 1.53740 0.00002 0.00000 0.00406 0.00406 1.54147 A14 1.53902 -0.00016 0.00000 -0.00099 -0.00104 1.53798 A15 1.67335 0.00036 0.00000 -0.01393 -0.01395 1.65940 A16 1.77001 -0.00001 0.00000 0.00763 0.00767 1.77768 A17 1.68860 -0.00036 0.00000 -0.01150 -0.01154 1.67705 A18 1.95967 -0.00001 0.00000 0.00598 0.00600 1.96567 A19 2.11819 -0.00062 0.00000 -0.00231 -0.00253 2.11566 A20 2.10571 0.00062 0.00000 0.00478 0.00478 2.11049 A21 1.41006 -0.00020 0.00000 0.01540 0.01545 1.42551 A22 2.11166 -0.00009 0.00000 -0.00173 -0.00179 2.10987 A23 2.09581 -0.00001 0.00000 0.00155 0.00149 2.09730 A24 2.00400 0.00023 0.00000 0.00587 0.00588 2.00988 A25 1.67591 -0.00031 0.00000 -0.00758 -0.00764 1.66827 A26 1.66508 0.00039 0.00000 -0.01069 -0.01071 1.65437 A27 1.76706 0.00000 0.00000 0.00862 0.00865 1.77571 A28 2.12242 -0.00063 0.00000 -0.00363 -0.00373 2.11868 A29 2.10932 0.00061 0.00000 0.00345 0.00348 2.11279 A30 1.96294 -0.00002 0.00000 0.00450 0.00451 1.96746 A31 1.41849 -0.00024 0.00000 0.01223 0.01225 1.43074 A32 2.00056 0.00022 0.00000 0.00694 0.00694 2.00750 A33 2.11221 -0.00009 0.00000 -0.00179 -0.00186 2.11035 A34 2.09735 -0.00001 0.00000 0.00119 0.00112 2.09847 D1 1.86874 0.00038 0.00000 -0.01536 -0.01532 1.85343 D2 -1.83729 -0.00005 0.00000 -0.01048 -0.01043 -1.84772 D3 0.24411 0.00000 0.00000 -0.00437 -0.00437 0.23974 D4 2.66691 0.00006 0.00000 0.01644 0.01648 2.68339 D5 0.14073 0.00034 0.00000 0.00143 0.00144 0.14217 D6 -1.66466 0.00031 0.00000 -0.00220 -0.00218 -1.66683 D7 0.11426 0.00043 0.00000 0.01123 0.01124 0.12549 D8 -2.41192 0.00071 0.00000 -0.00378 -0.00380 -2.41572 D9 2.06588 0.00068 0.00000 -0.00742 -0.00742 2.05846 D10 -1.67475 0.00034 0.00000 0.00105 0.00108 -1.67367 D11 2.08226 0.00062 0.00000 -0.01396 -0.01396 2.06830 D12 0.27687 0.00059 0.00000 -0.01759 -0.01758 0.25930 D13 1.65324 0.00069 0.00000 0.00976 0.00977 1.66300 D14 -2.48954 0.00007 0.00000 0.00270 0.00277 -2.48677 D15 -0.49608 0.00015 0.00000 0.00625 0.00627 -0.48980 D16 -2.63795 0.00072 0.00000 0.01428 0.01424 -2.62371 D17 -0.49754 0.00009 0.00000 0.00722 0.00724 -0.49030 D18 1.49592 0.00017 0.00000 0.01076 0.01075 1.50667 D19 -0.52635 0.00075 0.00000 0.01473 0.01472 -0.51163 D20 1.61406 0.00013 0.00000 0.00767 0.00771 1.62177 D21 -2.67566 0.00021 0.00000 0.01122 0.01122 -2.66444 D22 -0.47070 0.00021 0.00000 0.00580 0.00585 -0.46485 D23 -1.84484 0.00000 0.00000 -0.00720 -0.00718 -1.85202 D24 1.88703 0.00034 0.00000 -0.02162 -0.02162 1.86541 D25 0.24641 -0.00001 0.00000 -0.00496 -0.00499 0.24142 D26 1.61170 0.00013 0.00000 0.00803 0.00808 1.61978 D27 -2.67866 0.00022 0.00000 0.01208 0.01208 -2.66658 D28 -0.52840 0.00076 0.00000 0.01555 0.01551 -0.51289 D29 -2.49141 0.00008 0.00000 0.00324 0.00331 -2.48810 D30 -0.49858 0.00016 0.00000 0.00729 0.00731 -0.49126 D31 1.65168 0.00070 0.00000 0.01075 0.01074 1.66242 D32 -0.50279 0.00009 0.00000 0.00920 0.00924 -0.49355 D33 1.49004 0.00018 0.00000 0.01325 0.01324 1.50328 D34 -2.64289 0.00072 0.00000 0.01672 0.01667 -2.62622 D35 -0.46995 0.00020 0.00000 0.00538 0.00550 -0.46446 D36 0.25032 0.00008 0.00000 -0.00592 -0.00589 0.24443 D37 -1.58056 -0.00008 0.00000 -0.00933 -0.00928 -1.58984 D38 2.02360 -0.00026 0.00000 -0.02914 -0.02906 1.99453 D39 1.13407 0.00060 0.00000 0.00159 0.00164 1.13570 D40 -1.60661 0.00027 0.00000 -0.01533 -0.01531 -1.62192 D41 -0.63081 0.00055 0.00000 0.02621 0.02621 -0.60460 D42 2.91170 0.00022 0.00000 0.00929 0.00927 2.92097 D43 3.01141 0.00056 0.00000 0.00469 0.00471 3.01612 D44 0.27073 0.00022 0.00000 -0.01223 -0.01223 0.25850 D45 -1.61000 0.00029 0.00000 -0.01362 -0.01361 -1.62361 D46 2.92539 0.00016 0.00000 0.00481 0.00479 2.93018 D47 0.25653 0.00026 0.00000 -0.00723 -0.00724 0.24930 D48 1.13393 0.00063 0.00000 0.00186 0.00188 1.13581 D49 -0.61387 0.00050 0.00000 0.02029 0.02028 -0.59358 D50 3.00046 0.00061 0.00000 0.00825 0.00826 3.00872 D51 0.91150 0.00026 0.00000 -0.00691 -0.00693 0.90457 D52 -2.62730 0.00058 0.00000 0.00909 0.00913 -2.61818 D53 -1.83634 -0.00005 0.00000 -0.02142 -0.02149 -1.85782 D54 0.90805 0.00026 0.00000 -0.00541 -0.00543 0.90262 D55 0.24732 0.00008 0.00000 -0.00496 -0.00494 0.24238 D56 2.00107 -0.00017 0.00000 -0.02164 -0.02160 1.97947 D57 -1.57727 -0.00009 0.00000 -0.01055 -0.01052 -1.58779 Item Value Threshold Converged? Maximum Force 0.009509 0.000450 NO RMS Force 0.001437 0.000300 NO Maximum Displacement 0.031058 0.001800 NO RMS Displacement 0.009295 0.001200 NO Predicted change in Energy=-1.489878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644042 1.388513 0.030982 2 1 0 1.114999 1.621585 0.978729 3 1 0 1.184502 1.745911 -0.839135 4 6 0 -0.760919 1.328624 -0.030345 5 1 0 -1.247545 1.527332 -0.978871 6 1 0 -1.327313 1.648935 0.838771 7 6 0 -1.607721 -0.491157 0.162350 8 1 0 -1.748828 -0.418202 1.237904 9 1 0 -2.533010 -0.365842 -0.389263 10 6 0 0.646451 -1.155807 0.375401 11 1 0 0.635899 -1.398360 1.435517 12 6 0 1.647963 -0.368471 -0.162793 13 1 0 1.781429 -0.278643 -1.237430 14 1 0 2.557581 -0.164978 0.390663 15 6 0 -0.549472 -1.203279 -0.375857 16 1 0 -0.521268 -1.446724 -1.435119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083673 0.000000 3 H 1.084866 1.823435 0.000000 4 C 1.407574 2.150145 2.147774 0.000000 5 H 2.148762 3.069641 2.445845 1.084431 0.000000 6 H 2.146295 2.446471 3.022249 1.085709 1.823451 7 C 2.936129 3.541660 3.715367 2.016385 2.346574 8 H 3.232137 3.525536 4.195462 2.373989 2.991735 9 H 3.653495 4.373698 4.299044 2.477971 2.363084 10 C 2.567527 2.880530 3.191326 2.884046 3.552536 11 H 3.120809 3.091644 3.919368 3.396512 4.235128 12 C 2.032831 2.355302 2.267784 2.949642 3.555843 13 H 2.383680 2.994388 2.147971 3.240971 3.535970 14 H 2.490851 2.370374 2.655041 3.663405 4.383894 15 C 2.882252 3.547566 3.452392 2.564102 2.882216 16 H 3.397936 4.233031 3.668482 3.119836 3.095262 6 7 8 9 10 6 H 0.000000 7 C 2.261895 0.000000 8 H 2.147099 1.087222 0.000000 9 H 2.649735 1.084500 1.807030 0.000000 10 C 3.460786 2.359755 2.650536 3.364184 0.000000 11 H 3.673733 2.734557 2.585863 3.799723 1.087561 12 C 3.731665 3.274179 3.674591 4.187103 1.382959 13 H 4.206001 3.672994 4.313870 4.397883 2.158429 14 H 4.310856 4.184288 4.396260 5.153906 2.152764 15 C 3.196167 1.384441 2.158478 2.153115 1.413108 16 H 3.924715 2.155318 3.116058 2.511818 2.173979 11 12 13 14 15 11 H 0.000000 12 C 2.153959 0.000000 13 H 3.116192 1.086612 0.000000 14 H 2.511138 1.084034 1.807213 0.000000 15 C 2.173530 2.360301 2.651482 3.364431 0.000000 16 H 3.095468 2.736239 2.589576 3.802060 1.087243 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 0.674935 1.385180 0.039770 2 1 0 1.138311 1.607641 0.993783 3 1 0 1.235047 1.729983 -0.822970 4 6 0 -0.730076 1.357339 -0.040435 5 1 0 -1.199256 1.566903 -0.995392 6 1 0 -1.300641 1.690660 0.821027 7 6 0 -1.620677 -0.442616 0.140675 8 1 0 -1.774520 -0.366244 1.214244 9 1 0 -2.535373 -0.296340 -0.423306 10 6 0 0.614684 -1.158464 0.383923 11 1 0 0.584361 -1.400499 1.443776 12 6 0 1.641033 -0.394284 -0.140685 13 1 0 1.790938 -0.307740 -1.213422 14 1 0 2.547538 -0.211478 0.424964 15 6 0 -0.571810 -1.178797 -0.383340 16 1 0 -0.534939 -1.423036 -1.442153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4988741 4.0384139 2.4341796 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 144.5668214848 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: "H:\Third Year TS\Exercise 1\TS PM6 take 11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000100 0.000226 0.003778 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137342816238 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302031 0.000493610 0.000237213 2 1 -0.000094229 0.000089325 -0.000003862 3 1 -0.000022602 0.000012805 0.000041973 4 6 -0.000304253 0.000769802 -0.000255400 5 1 0.000104492 0.000079831 0.000041111 6 1 0.000038480 -0.000007869 -0.000101665 7 6 -0.000071748 -0.000826246 0.000232291 8 1 -0.000028606 -0.000250766 0.000057456 9 1 0.000148824 0.000152290 -0.000054225 10 6 0.000782581 -0.000145592 0.000489266 11 1 -0.000031575 0.000117209 -0.000000660 12 6 0.000157527 -0.000399310 -0.000218136 13 1 0.000054140 -0.000252241 -0.000124514 14 1 -0.000104751 0.000100810 0.000049030 15 6 -0.000950373 -0.000064376 -0.000384631 16 1 0.000020061 0.000130717 -0.000005246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950373 RMS 0.000300929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758944 RMS 0.000124378 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07181 0.00280 0.00450 0.00893 0.01228 Eigenvalues --- 0.01234 0.01445 0.01518 0.01894 0.02120 Eigenvalues --- 0.02242 0.02325 0.02533 0.02822 0.03012 Eigenvalues --- 0.03449 0.03951 0.03983 0.04125 0.04198 Eigenvalues --- 0.04814 0.04844 0.05440 0.06340 0.08013 Eigenvalues --- 0.08377 0.10154 0.10270 0.21965 0.22365 Eigenvalues --- 0.25403 0.25524 0.26393 0.26931 0.27000 Eigenvalues --- 0.27366 0.27420 0.27739 0.38700 0.57056 Eigenvalues --- 0.65681 0.66375 Eigenvectors required to have negative eigenvalues: R8 R4 D8 D4 D41 1 -0.50946 -0.49219 0.24298 -0.15720 -0.13686 R3 A15 D24 D11 A26 1 0.13551 0.13379 0.13337 0.13131 0.13078 RFO step: Lambda0=5.312473749D-06 Lambda=-2.04152402D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238562 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04785 -0.00003 0.00000 -0.00007 -0.00007 2.04777 R2 2.05010 -0.00004 0.00000 -0.00016 -0.00016 2.04994 R3 2.65993 0.00036 0.00000 0.00231 0.00231 2.66224 R4 3.84149 0.00038 0.00000 -0.00543 -0.00543 3.83606 R5 4.05908 0.00026 0.00000 0.01200 0.01200 4.07108 R6 2.04928 -0.00007 0.00000 -0.00058 -0.00058 2.04870 R7 2.05169 -0.00011 0.00000 -0.00069 -0.00069 2.05100 R8 3.81042 0.00054 0.00000 0.00492 0.00492 3.81534 R9 4.05743 0.00032 0.00000 0.01076 0.01076 4.06819 R10 2.05455 -0.00002 0.00000 -0.00020 -0.00020 2.05435 R11 2.04941 -0.00008 0.00000 -0.00032 -0.00032 2.04908 R12 2.61621 -0.00021 0.00000 0.00055 0.00055 2.61676 R13 2.05519 -0.00003 0.00000 -0.00037 -0.00037 2.05482 R14 2.61341 0.00005 0.00000 0.00138 0.00138 2.61479 R15 2.67039 0.00076 0.00000 0.00059 0.00059 2.67098 R16 2.05340 0.00005 0.00000 0.00022 0.00022 2.05362 R17 2.04853 -0.00004 0.00000 -0.00003 -0.00003 2.04849 R18 2.05459 -0.00002 0.00000 -0.00018 -0.00018 2.05441 A1 1.99774 0.00003 0.00000 0.00048 0.00047 1.99820 A2 2.07264 -0.00001 0.00000 -0.00180 -0.00181 2.07083 A3 1.62546 0.00005 0.00000 0.00345 0.00346 1.62891 A4 2.06727 0.00000 0.00000 -0.00128 -0.00128 2.06599 A5 1.53304 -0.00004 0.00000 0.00168 0.00168 1.53472 A6 2.03981 -0.00005 0.00000 -0.00011 -0.00011 2.03970 A7 1.54745 0.00006 0.00000 -0.00205 -0.00206 1.54540 A8 2.06942 -0.00002 0.00000 -0.00066 -0.00066 2.06876 A9 2.06381 0.00004 0.00000 -0.00025 -0.00025 2.06356 A10 2.04139 -0.00006 0.00000 -0.00061 -0.00061 2.04078 A11 1.99547 0.00002 0.00000 0.00144 0.00144 1.99691 A12 1.63134 0.00006 0.00000 0.00148 0.00148 1.63282 A13 1.54147 -0.00006 0.00000 -0.00145 -0.00145 1.54002 A14 1.53798 0.00009 0.00000 0.00157 0.00157 1.53955 A15 1.65940 -0.00004 0.00000 0.00456 0.00456 1.66396 A16 1.77768 -0.00011 0.00000 -0.00467 -0.00467 1.77301 A17 1.67705 0.00007 0.00000 -0.00196 -0.00196 1.67509 A18 1.96567 0.00003 0.00000 0.00156 0.00157 1.96723 A19 2.11566 0.00007 0.00000 -0.00035 -0.00035 2.11532 A20 2.11049 -0.00007 0.00000 -0.00021 -0.00022 2.11027 A21 1.42551 0.00002 0.00000 -0.00417 -0.00416 1.42135 A22 2.10987 0.00000 0.00000 0.00005 0.00005 2.10991 A23 2.09730 -0.00001 0.00000 0.00059 0.00059 2.09789 A24 2.00988 -0.00002 0.00000 -0.00192 -0.00192 2.00796 A25 1.66827 0.00007 0.00000 0.00086 0.00086 1.66914 A26 1.65437 -0.00002 0.00000 0.00662 0.00662 1.66100 A27 1.77571 -0.00008 0.00000 -0.00424 -0.00425 1.77146 A28 2.11868 0.00006 0.00000 -0.00146 -0.00147 2.11721 A29 2.11279 -0.00008 0.00000 -0.00086 -0.00086 2.11193 A30 1.96746 0.00003 0.00000 0.00093 0.00094 1.96840 A31 1.43074 0.00000 0.00000 -0.00643 -0.00643 1.42431 A32 2.00750 -0.00001 0.00000 -0.00107 -0.00107 2.00643 A33 2.11035 -0.00001 0.00000 -0.00015 -0.00015 2.11020 A34 2.09847 0.00000 0.00000 0.00020 0.00020 2.09866 D1 1.85343 0.00003 0.00000 0.00451 0.00450 1.85793 D2 -1.84772 0.00006 0.00000 -0.00059 -0.00059 -1.84831 D3 0.23974 -0.00001 0.00000 -0.00004 -0.00005 0.23969 D4 2.68339 -0.00004 0.00000 -0.00287 -0.00287 2.68052 D5 0.14217 -0.00012 0.00000 -0.00429 -0.00429 0.13789 D6 -1.66683 -0.00002 0.00000 -0.00182 -0.00182 -1.66865 D7 0.12549 -0.00009 0.00000 0.00171 0.00171 0.12720 D8 -2.41572 -0.00017 0.00000 0.00029 0.00029 -2.41543 D9 2.05846 -0.00007 0.00000 0.00276 0.00276 2.06122 D10 -1.67367 -0.00002 0.00000 0.00041 0.00041 -1.67326 D11 2.06830 -0.00009 0.00000 -0.00101 -0.00101 2.06729 D12 0.25930 0.00001 0.00000 0.00146 0.00146 0.26076 D13 1.66300 -0.00009 0.00000 -0.00196 -0.00196 1.66104 D14 -2.48677 -0.00002 0.00000 -0.00219 -0.00218 -2.48896 D15 -0.48980 -0.00001 0.00000 -0.00025 -0.00025 -0.49006 D16 -2.62371 -0.00007 0.00000 -0.00147 -0.00147 -2.62518 D17 -0.49030 0.00000 0.00000 -0.00170 -0.00169 -0.49200 D18 1.50667 0.00001 0.00000 0.00024 0.00024 1.50691 D19 -0.51163 -0.00009 0.00000 -0.00201 -0.00201 -0.51365 D20 1.62177 -0.00002 0.00000 -0.00224 -0.00224 1.61954 D21 -2.66444 -0.00002 0.00000 -0.00030 -0.00031 -2.66475 D22 -0.46485 -0.00001 0.00000 0.00037 0.00037 -0.46448 D23 -1.85202 0.00007 0.00000 0.00080 0.00080 -1.85122 D24 1.86541 0.00002 0.00000 0.00012 0.00011 1.86552 D25 0.24142 -0.00002 0.00000 -0.00085 -0.00085 0.24057 D26 1.61978 0.00000 0.00000 -0.00116 -0.00115 1.61862 D27 -2.66658 0.00000 0.00000 0.00080 0.00079 -2.66578 D28 -0.51289 -0.00009 0.00000 -0.00129 -0.00129 -0.51418 D29 -2.48810 -0.00001 0.00000 -0.00123 -0.00123 -2.48932 D30 -0.49126 -0.00001 0.00000 0.00073 0.00072 -0.49054 D31 1.66242 -0.00009 0.00000 -0.00137 -0.00136 1.66106 D32 -0.49355 0.00000 0.00000 0.00013 0.00013 -0.49342 D33 1.50328 0.00001 0.00000 0.00209 0.00208 1.50536 D34 -2.62622 -0.00008 0.00000 -0.00001 -0.00001 -2.62623 D35 -0.46446 -0.00003 0.00000 0.00075 0.00075 -0.46371 D36 0.24443 -0.00004 0.00000 -0.00066 -0.00066 0.24377 D37 -1.58984 0.00009 0.00000 0.00209 0.00209 -1.58775 D38 1.99453 0.00004 0.00000 -0.00018 -0.00018 1.99436 D39 1.13570 -0.00001 0.00000 0.00166 0.00166 1.13736 D40 -1.62192 0.00006 0.00000 0.00441 0.00441 -1.61750 D41 -0.60460 -0.00003 0.00000 -0.00244 -0.00244 -0.60704 D42 2.92097 0.00004 0.00000 0.00031 0.00031 2.92127 D43 3.01612 -0.00012 0.00000 -0.00533 -0.00533 3.01079 D44 0.25850 -0.00005 0.00000 -0.00258 -0.00258 0.25593 D45 -1.62361 0.00005 0.00000 0.00545 0.00545 -1.61816 D46 2.93018 0.00002 0.00000 -0.00267 -0.00267 2.92751 D47 0.24930 -0.00003 0.00000 0.00067 0.00067 0.24996 D48 1.13581 -0.00002 0.00000 0.00202 0.00202 1.13783 D49 -0.59358 -0.00005 0.00000 -0.00610 -0.00610 -0.59968 D50 3.00872 -0.00009 0.00000 -0.00276 -0.00276 3.00596 D51 0.90457 -0.00005 0.00000 -0.00619 -0.00619 0.89838 D52 -2.61818 -0.00012 0.00000 -0.00900 -0.00900 -2.62718 D53 -1.85782 0.00002 0.00000 -0.00266 -0.00266 -1.86049 D54 0.90262 -0.00006 0.00000 -0.00547 -0.00547 0.89715 D55 0.24238 -0.00002 0.00000 0.00028 0.00028 0.24266 D56 1.97947 0.00006 0.00000 0.00521 0.00521 1.98468 D57 -1.58779 0.00007 0.00000 0.00175 0.00175 -1.58604 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.011998 0.001800 NO RMS Displacement 0.002386 0.001200 NO Predicted change in Energy=-7.560831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645846 1.387432 0.030875 2 1 0 1.115116 1.622576 0.978902 3 1 0 1.185242 1.746425 -0.839140 4 6 0 -0.760379 1.328575 -0.030524 5 1 0 -1.246083 1.528058 -0.979010 6 1 0 -1.326077 1.647668 0.839038 7 6 0 -1.608625 -0.493255 0.163731 8 1 0 -1.750569 -0.424551 1.239347 9 1 0 -2.532099 -0.363628 -0.389588 10 6 0 0.645939 -1.155718 0.376213 11 1 0 0.634593 -1.394238 1.437033 12 6 0 1.646858 -0.367763 -0.164045 13 1 0 1.781765 -0.284643 -1.239159 14 1 0 2.555270 -0.161127 0.390194 15 6 0 -0.549662 -1.203631 -0.376120 16 1 0 -0.520347 -1.442743 -1.436242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083634 0.000000 3 H 1.084781 1.823604 0.000000 4 C 1.408795 2.150084 2.147999 0.000000 5 H 2.149195 3.068814 2.445116 1.084125 0.000000 6 H 2.146935 2.445325 3.022045 1.085345 1.823734 7 C 2.938924 3.544011 3.718549 2.018990 2.350106 8 H 3.238286 3.531390 4.201456 2.380441 2.998049 9 H 3.652717 4.372637 4.298029 2.476181 2.362146 10 C 2.566490 2.881368 3.192235 2.883553 3.552328 11 H 3.116905 3.089006 3.917645 3.393138 4.232496 12 C 2.029958 2.355956 2.266855 2.947911 3.553507 13 H 2.387286 3.000284 2.154320 3.244344 3.538563 14 H 2.484561 2.366901 2.650848 3.659200 4.379310 15 C 2.882445 3.548946 3.453565 2.564353 2.882812 16 H 3.394456 4.231293 3.665564 3.116707 3.092154 6 7 8 9 10 6 H 0.000000 7 C 2.262614 0.000000 8 H 2.152796 1.087115 0.000000 9 H 2.647513 1.084329 1.807742 0.000000 10 C 3.458616 2.359463 2.650068 3.363597 0.000000 11 H 3.668108 2.732233 2.582319 3.798242 1.087364 12 C 3.729139 3.274348 3.676309 4.185041 1.383688 13 H 4.208493 3.675100 4.317401 4.397435 2.158309 14 H 4.305584 4.183254 4.396670 5.150766 2.152894 15 C 3.195205 1.384730 2.158444 2.153101 1.413422 16 H 3.921319 2.155410 3.115917 2.511398 2.174304 11 12 13 14 15 11 H 0.000000 12 C 2.154480 0.000000 13 H 3.115960 1.086729 0.000000 14 H 2.511062 1.084016 1.807861 0.000000 15 C 2.174008 2.359735 2.650457 3.363726 0.000000 16 H 3.097087 2.733284 2.584522 3.799714 1.087149 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 0.684894 1.380335 0.040334 2 1 0 1.147343 1.601999 0.994938 3 1 0 1.246555 1.723613 -0.821899 4 6 0 -0.721438 1.361867 -0.040849 5 1 0 -1.187829 1.575123 -0.996008 6 1 0 -1.289916 1.697151 0.820773 7 6 0 -1.624282 -0.434841 0.140897 8 1 0 -1.779308 -0.361989 1.214432 9 1 0 -2.535782 -0.278808 -0.425311 10 6 0 0.607124 -1.161737 0.384851 11 1 0 0.574018 -1.399734 1.445333 12 6 0 1.637749 -0.402893 -0.141036 13 1 0 1.790092 -0.323782 -1.214122 14 1 0 2.543834 -0.222369 0.425985 15 6 0 -0.578661 -1.175377 -0.384232 16 1 0 -0.541317 -1.415332 -1.443911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4987494 4.0375198 2.4346485 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 144.5624471260 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: "H:\Third Year TS\Exercise 1\TS PM6 take 11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000065 0.000206 0.002966 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137334299228 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126730 -0.000081366 0.000013822 2 1 -0.000012876 0.000039036 0.000000085 3 1 0.000016141 0.000105730 0.000017866 4 6 0.000168488 0.000108550 -0.000020795 5 1 0.000020401 0.000035393 0.000027004 6 1 -0.000021168 0.000111998 -0.000067648 7 6 0.000189002 -0.000229351 -0.000099854 8 1 -0.000021614 -0.000084658 -0.000006381 9 1 -0.000008207 -0.000016007 0.000025213 10 6 0.000129975 -0.000054117 -0.000082398 11 1 -0.000009649 0.000022958 0.000002724 12 6 -0.000112861 0.000068340 0.000076570 13 1 0.000031267 -0.000070032 -0.000032477 14 1 0.000046142 -0.000044688 -0.000024788 15 6 -0.000294412 0.000053715 0.000177989 16 1 0.000006101 0.000034500 -0.000006930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294412 RMS 0.000089968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263104 RMS 0.000037329 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07099 0.00281 0.00453 0.00787 0.01108 Eigenvalues --- 0.01239 0.01439 0.01500 0.01896 0.02140 Eigenvalues --- 0.02192 0.02370 0.02536 0.02817 0.02999 Eigenvalues --- 0.03447 0.03950 0.03988 0.04120 0.04195 Eigenvalues --- 0.04756 0.04835 0.05437 0.06182 0.08028 Eigenvalues --- 0.08377 0.10151 0.10263 0.21966 0.22364 Eigenvalues --- 0.25397 0.25518 0.26392 0.26931 0.26998 Eigenvalues --- 0.27366 0.27420 0.27735 0.38691 0.57039 Eigenvalues --- 0.65703 0.66343 Eigenvectors required to have negative eigenvalues: R8 R4 D8 D4 D24 1 0.52015 0.48907 -0.24519 0.15683 -0.13817 D41 D11 R3 A15 D1 1 0.13742 -0.13598 -0.13346 -0.12924 -0.12500 RFO step: Lambda0=1.928330862D-07 Lambda=-3.60143632D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181705 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04777 0.00000 0.00000 0.00023 0.00023 2.04801 R2 2.04994 0.00002 0.00000 0.00028 0.00028 2.05022 R3 2.66224 -0.00010 0.00000 -0.00001 -0.00001 2.66223 R4 3.83606 0.00003 0.00000 -0.00437 -0.00438 3.83169 R5 4.07108 0.00005 0.00000 0.00538 0.00538 4.07646 R6 2.04870 -0.00003 0.00000 -0.00028 -0.00028 2.04842 R7 2.05100 -0.00002 0.00000 -0.00025 -0.00025 2.05075 R8 3.81534 0.00015 0.00000 0.00660 0.00660 3.82194 R9 4.06819 0.00010 0.00000 0.00514 0.00514 4.07334 R10 2.05435 -0.00002 0.00000 -0.00016 -0.00016 2.05419 R11 2.04908 -0.00001 0.00000 -0.00013 -0.00013 2.04896 R12 2.61676 -0.00026 0.00000 -0.00071 -0.00071 2.61605 R13 2.05482 0.00000 0.00000 -0.00001 -0.00001 2.05481 R14 2.61479 -0.00003 0.00000 0.00024 0.00024 2.61503 R15 2.67098 0.00003 0.00000 -0.00006 -0.00006 2.67092 R16 2.05362 0.00002 0.00000 0.00023 0.00023 2.05385 R17 2.04849 0.00002 0.00000 0.00017 0.00017 2.04866 R18 2.05441 0.00000 0.00000 0.00021 0.00021 2.05462 A1 1.99820 -0.00001 0.00000 -0.00120 -0.00121 1.99699 A2 2.07083 0.00000 0.00000 -0.00083 -0.00083 2.07000 A3 1.62891 0.00002 0.00000 0.00231 0.00232 1.63123 A4 2.06599 0.00000 0.00000 -0.00021 -0.00021 2.06578 A5 1.53472 0.00001 0.00000 0.00179 0.00179 1.53651 A6 2.03970 -0.00002 0.00000 -0.00022 -0.00023 2.03948 A7 1.54540 -0.00002 0.00000 -0.00285 -0.00285 1.54254 A8 2.06876 -0.00001 0.00000 0.00045 0.00045 2.06921 A9 2.06356 0.00002 0.00000 0.00087 0.00087 2.06443 A10 2.04078 -0.00002 0.00000 -0.00068 -0.00068 2.04010 A11 1.99691 -0.00002 0.00000 -0.00023 -0.00023 1.99668 A12 1.63282 0.00003 0.00000 0.00007 0.00007 1.63289 A13 1.54002 0.00000 0.00000 -0.00140 -0.00140 1.53861 A14 1.53955 0.00000 0.00000 0.00082 0.00082 1.54037 A15 1.66396 -0.00002 0.00000 0.00011 0.00011 1.66407 A16 1.77301 0.00001 0.00000 -0.00013 -0.00013 1.77288 A17 1.67509 0.00002 0.00000 -0.00166 -0.00166 1.67343 A18 1.96723 -0.00001 0.00000 0.00000 0.00000 1.96724 A19 2.11532 0.00002 0.00000 0.00022 0.00022 2.11554 A20 2.11027 -0.00001 0.00000 0.00057 0.00057 2.11084 A21 1.42135 0.00002 0.00000 -0.00070 -0.00070 1.42064 A22 2.10991 -0.00002 0.00000 -0.00013 -0.00013 2.10979 A23 2.09789 -0.00002 0.00000 -0.00004 -0.00004 2.09785 A24 2.00796 0.00004 0.00000 -0.00009 -0.00009 2.00787 A25 1.66914 0.00002 0.00000 0.00146 0.00146 1.67060 A26 1.66100 -0.00001 0.00000 0.00196 0.00196 1.66296 A27 1.77146 0.00003 0.00000 0.00055 0.00055 1.77201 A28 2.11721 0.00001 0.00000 -0.00094 -0.00094 2.11627 A29 2.11193 -0.00001 0.00000 -0.00018 -0.00018 2.11175 A30 1.96840 -0.00001 0.00000 -0.00063 -0.00064 1.96776 A31 1.42431 0.00001 0.00000 -0.00271 -0.00272 1.42159 A32 2.00643 0.00005 0.00000 0.00087 0.00087 2.00730 A33 2.11020 -0.00003 0.00000 -0.00035 -0.00035 2.10984 A34 2.09866 -0.00002 0.00000 -0.00049 -0.00049 2.09817 D1 1.85793 0.00003 0.00000 0.00506 0.00505 1.86298 D2 -1.84831 0.00001 0.00000 0.00092 0.00092 -1.84739 D3 0.23969 0.00000 0.00000 0.00168 0.00168 0.24137 D4 2.68052 -0.00002 0.00000 0.00193 0.00193 2.68245 D5 0.13789 -0.00001 0.00000 0.00010 0.00010 0.13799 D6 -1.66865 0.00000 0.00000 0.00183 0.00183 -1.66682 D7 0.12720 0.00000 0.00000 0.00634 0.00634 0.13354 D8 -2.41543 0.00002 0.00000 0.00452 0.00451 -2.41092 D9 2.06122 0.00002 0.00000 0.00625 0.00624 2.06746 D10 -1.67326 -0.00001 0.00000 0.00429 0.00429 -1.66897 D11 2.06729 0.00001 0.00000 0.00246 0.00246 2.06975 D12 0.26076 0.00001 0.00000 0.00419 0.00419 0.26494 D13 1.66104 -0.00001 0.00000 -0.00288 -0.00288 1.65816 D14 -2.48896 0.00000 0.00000 -0.00324 -0.00324 -2.49220 D15 -0.49006 -0.00001 0.00000 -0.00328 -0.00328 -0.49333 D16 -2.62518 -0.00002 0.00000 -0.00403 -0.00403 -2.62921 D17 -0.49200 -0.00001 0.00000 -0.00439 -0.00440 -0.49639 D18 1.50691 -0.00002 0.00000 -0.00443 -0.00443 1.50248 D19 -0.51365 -0.00002 0.00000 -0.00331 -0.00331 -0.51696 D20 1.61954 -0.00001 0.00000 -0.00367 -0.00367 1.61586 D21 -2.66475 -0.00002 0.00000 -0.00371 -0.00371 -2.66846 D22 -0.46448 0.00000 0.00000 -0.00305 -0.00305 -0.46753 D23 -1.85122 0.00002 0.00000 0.00232 0.00232 -1.84890 D24 1.86552 0.00003 0.00000 0.00036 0.00036 1.86588 D25 0.24057 0.00000 0.00000 0.00092 0.00092 0.24149 D26 1.61862 0.00001 0.00000 -0.00273 -0.00273 1.61589 D27 -2.66578 -0.00001 0.00000 -0.00272 -0.00272 -2.66850 D28 -0.51418 -0.00001 0.00000 -0.00268 -0.00268 -0.51686 D29 -2.48932 0.00001 0.00000 -0.00244 -0.00244 -2.49176 D30 -0.49054 -0.00001 0.00000 -0.00243 -0.00243 -0.49298 D31 1.66106 -0.00001 0.00000 -0.00239 -0.00239 1.65866 D32 -0.49342 -0.00001 0.00000 -0.00275 -0.00275 -0.49617 D33 1.50536 -0.00002 0.00000 -0.00274 -0.00274 1.50262 D34 -2.62623 -0.00003 0.00000 -0.00270 -0.00270 -2.62893 D35 -0.46371 -0.00001 0.00000 -0.00280 -0.00281 -0.46651 D36 0.24377 0.00000 0.00000 0.00094 0.00094 0.24471 D37 -1.58775 -0.00001 0.00000 0.00103 0.00103 -1.58672 D38 1.99436 0.00001 0.00000 -0.00091 -0.00092 1.99344 D39 1.13736 -0.00003 0.00000 0.00032 0.00032 1.13768 D40 -1.61750 0.00000 0.00000 0.00035 0.00035 -1.61715 D41 -0.60704 -0.00002 0.00000 0.00119 0.00119 -0.60585 D42 2.92127 0.00001 0.00000 0.00122 0.00122 2.92250 D43 3.01079 0.00000 0.00000 -0.00077 -0.00077 3.01002 D44 0.25593 0.00003 0.00000 -0.00073 -0.00074 0.25519 D45 -1.61816 -0.00001 0.00000 0.00116 0.00116 -1.61701 D46 2.92751 -0.00001 0.00000 -0.00191 -0.00191 2.92560 D47 0.24996 0.00004 0.00000 0.00273 0.00273 0.25269 D48 1.13783 -0.00003 0.00000 0.00044 0.00044 1.13827 D49 -0.59968 -0.00004 0.00000 -0.00263 -0.00263 -0.60231 D50 3.00596 0.00001 0.00000 0.00201 0.00201 3.00797 D51 0.89838 0.00001 0.00000 -0.00003 -0.00003 0.89834 D52 -2.62718 -0.00002 0.00000 -0.00004 -0.00004 -2.62721 D53 -1.86049 0.00004 0.00000 0.00070 0.00070 -1.85979 D54 0.89715 0.00001 0.00000 0.00070 0.00070 0.89784 D55 0.24266 0.00000 0.00000 0.00185 0.00185 0.24451 D56 1.98468 0.00002 0.00000 0.00464 0.00464 1.98932 D57 -1.58604 -0.00003 0.00000 0.00047 0.00047 -1.58557 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006224 0.001800 NO RMS Displacement 0.001818 0.001200 NO Predicted change in Energy=-1.704444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647024 1.387226 0.031974 2 1 0 1.113973 1.622263 0.981315 3 1 0 1.187957 1.749647 -0.835846 4 6 0 -0.759128 1.329474 -0.032009 5 1 0 -1.243197 1.527286 -0.981514 6 1 0 -1.326916 1.649029 0.835853 7 6 0 -1.609562 -0.494940 0.164747 8 1 0 -1.750834 -0.425328 1.240310 9 1 0 -2.533228 -0.365256 -0.388106 10 6 0 0.645913 -1.155826 0.375913 11 1 0 0.635674 -1.394591 1.436682 12 6 0 1.645627 -0.366451 -0.164833 13 1 0 1.780056 -0.284867 -1.240246 14 1 0 2.555249 -0.161050 0.388050 15 6 0 -0.550374 -1.204138 -0.375246 16 1 0 -0.521444 -1.443041 -1.435539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083758 0.000000 3 H 1.084928 1.823122 0.000000 4 C 1.408791 2.149665 2.147985 0.000000 5 H 2.149351 3.068870 2.445644 1.083979 0.000000 6 H 2.147370 2.445365 3.021471 1.085211 1.823363 7 C 2.941489 3.544993 3.723637 2.022483 2.353197 8 H 3.239622 3.530840 4.204454 2.383612 3.001150 9 H 3.655361 4.373513 4.303546 2.479182 2.366015 10 C 2.566206 2.881557 3.194362 2.883966 3.551117 11 H 3.116383 3.088291 3.918627 3.394562 4.232634 12 C 2.027641 2.356119 2.266626 2.945616 3.549438 13 H 2.387091 3.002690 2.157167 3.242436 3.534247 14 H 2.482997 2.368427 2.649184 3.658307 4.376572 15 C 2.883532 3.549486 3.458149 2.565263 2.882401 16 H 3.395486 4.232240 3.670823 3.116605 3.090292 6 7 8 9 10 6 H 0.000000 7 C 2.264260 0.000000 8 H 2.155517 1.087032 0.000000 9 H 2.647755 1.084262 1.807619 0.000000 10 C 3.459886 2.359774 2.650511 3.363877 0.000000 11 H 3.671019 2.732814 2.583303 3.798858 1.087357 12 C 3.728209 3.274354 3.676118 4.184816 1.383816 13 H 4.207543 3.675276 4.317415 4.397389 2.157966 14 H 4.306753 4.184137 4.397561 5.151381 2.152973 15 C 3.195362 1.384353 2.158164 2.153044 1.413392 16 H 3.920319 2.154950 3.115654 2.511177 2.174068 11 12 13 14 15 11 H 0.000000 12 C 2.154513 0.000000 13 H 3.115612 1.086849 0.000000 14 H 2.511180 1.084104 1.807652 0.000000 15 C 2.173951 2.359749 2.650319 3.363860 0.000000 16 H 3.096921 2.733119 2.583875 3.799345 1.087259 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 0.694672 1.375819 0.041866 2 1 0 1.155972 1.594344 0.997890 3 1 0 1.260243 1.719175 -0.817962 4 6 0 -0.711584 1.367226 -0.042161 5 1 0 -1.174872 1.581884 -0.998351 6 1 0 -1.280171 1.706368 0.817707 7 6 0 -1.627940 -0.426379 0.141450 8 1 0 -1.782004 -0.351939 1.214931 9 1 0 -2.538542 -0.264474 -0.424424 10 6 0 0.599839 -1.165663 0.384336 11 1 0 0.566153 -1.403989 1.444718 12 6 0 1.634117 -0.411660 -0.141682 13 1 0 1.786621 -0.334757 -1.215027 14 1 0 2.542388 -0.238193 0.424210 15 6 0 -0.586583 -1.172111 -0.383805 16 1 0 -0.550912 -1.411815 -1.443711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4966211 4.0376092 2.4339650 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 144.5531945607 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: "H:\Third Year TS\Exercise 1\TS PM6 take 11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000088 0.000027 0.003129 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137332041189 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216114 0.000037265 0.000022733 2 1 0.000011654 -0.000034600 0.000010770 3 1 0.000002512 -0.000014346 -0.000003870 4 6 0.000230819 0.000123457 -0.000020351 5 1 0.000003225 -0.000022794 0.000007995 6 1 -0.000008773 0.000014059 -0.000037997 7 6 0.000106136 -0.000218809 -0.000025081 8 1 0.000006627 0.000001609 -0.000005858 9 1 0.000015612 0.000017684 0.000007884 10 6 0.000130674 0.000009419 0.000084249 11 1 -0.000009419 0.000010524 0.000002322 12 6 -0.000017889 -0.000040285 -0.000003205 13 1 -0.000002204 0.000024675 -0.000018629 14 1 0.000002780 0.000001668 -0.000001139 15 6 -0.000263631 0.000069840 -0.000014277 16 1 0.000007991 0.000020634 -0.000005547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263631 RMS 0.000076987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188485 RMS 0.000030439 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07377 0.00172 0.00489 0.00725 0.01072 Eigenvalues --- 0.01246 0.01425 0.01456 0.01892 0.02141 Eigenvalues --- 0.02194 0.02364 0.02534 0.02877 0.02996 Eigenvalues --- 0.03444 0.03949 0.03989 0.04112 0.04224 Eigenvalues --- 0.04772 0.04834 0.05432 0.06219 0.08043 Eigenvalues --- 0.08377 0.10151 0.10269 0.21966 0.22363 Eigenvalues --- 0.25396 0.25516 0.26392 0.26931 0.26998 Eigenvalues --- 0.27366 0.27419 0.27731 0.38668 0.57036 Eigenvalues --- 0.65644 0.66318 Eigenvectors required to have negative eigenvalues: R8 R4 D8 D4 D41 1 0.54575 0.47454 -0.23502 0.15848 0.13808 D24 R3 D11 A15 A21 1 -0.13624 -0.13534 -0.13116 -0.12880 0.11910 RFO step: Lambda0=2.453796979D-07 Lambda=-1.48359481D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192606 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04801 0.00001 0.00000 0.00022 0.00022 2.04823 R2 2.05022 0.00000 0.00000 0.00030 0.00030 2.05051 R3 2.66223 -0.00019 0.00000 -0.00019 -0.00019 2.66204 R4 3.83169 0.00001 0.00000 -0.00494 -0.00494 3.82674 R5 4.07646 -0.00001 0.00000 0.00087 0.00088 4.07733 R6 2.04842 -0.00001 0.00000 -0.00013 -0.00013 2.04830 R7 2.05075 -0.00002 0.00000 -0.00021 -0.00021 2.05054 R8 3.82194 0.00008 0.00000 0.00331 0.00330 3.82524 R9 4.07334 0.00003 0.00000 0.00456 0.00456 4.07790 R10 2.05419 -0.00001 0.00000 -0.00009 -0.00009 2.05410 R11 2.04896 -0.00002 0.00000 -0.00011 -0.00011 2.04885 R12 2.61605 -0.00019 0.00000 -0.00054 -0.00054 2.61551 R13 2.05481 0.00000 0.00000 -0.00010 -0.00010 2.05471 R14 2.61503 -0.00002 0.00000 0.00033 0.00034 2.61537 R15 2.67092 0.00011 0.00000 0.00024 0.00024 2.67117 R16 2.05385 0.00002 0.00000 0.00024 0.00024 2.05409 R17 2.04866 0.00000 0.00000 0.00015 0.00015 2.04881 R18 2.05462 0.00000 0.00000 0.00006 0.00006 2.05468 A1 1.99699 0.00000 0.00000 -0.00035 -0.00036 1.99664 A2 2.07000 0.00002 0.00000 -0.00031 -0.00031 2.06969 A3 1.63123 -0.00002 0.00000 0.00154 0.00155 1.63278 A4 2.06578 -0.00001 0.00000 -0.00059 -0.00058 2.06520 A5 1.53651 0.00000 0.00000 0.00068 0.00068 1.53720 A6 2.03948 0.00001 0.00000 -0.00003 -0.00003 2.03944 A7 1.54254 0.00000 0.00000 -0.00162 -0.00162 1.54092 A8 2.06921 0.00001 0.00000 0.00028 0.00028 2.06949 A9 2.06443 0.00000 0.00000 0.00070 0.00070 2.06513 A10 2.04010 0.00000 0.00000 -0.00078 -0.00078 2.03931 A11 1.99668 -0.00001 0.00000 -0.00030 -0.00030 1.99638 A12 1.63289 -0.00001 0.00000 0.00034 0.00035 1.63324 A13 1.53861 -0.00001 0.00000 -0.00086 -0.00085 1.53776 A14 1.54037 0.00001 0.00000 -0.00009 -0.00009 1.54028 A15 1.66407 -0.00002 0.00000 0.00052 0.00052 1.66459 A16 1.77288 -0.00001 0.00000 -0.00078 -0.00078 1.77210 A17 1.67343 0.00001 0.00000 -0.00146 -0.00146 1.67197 A18 1.96724 0.00000 0.00000 0.00011 0.00011 1.96734 A19 2.11554 0.00002 0.00000 0.00022 0.00022 2.11576 A20 2.11084 -0.00001 0.00000 0.00047 0.00047 2.11131 A21 1.42064 0.00001 0.00000 -0.00142 -0.00142 1.41922 A22 2.10979 0.00001 0.00000 0.00012 0.00012 2.10991 A23 2.09785 0.00000 0.00000 0.00009 0.00009 2.09794 A24 2.00787 -0.00002 0.00000 -0.00055 -0.00055 2.00731 A25 1.67060 0.00000 0.00000 0.00088 0.00088 1.67148 A26 1.66296 -0.00001 0.00000 0.00125 0.00125 1.66421 A27 1.77201 0.00000 0.00000 0.00016 0.00016 1.77217 A28 2.11627 0.00002 0.00000 -0.00035 -0.00035 2.11592 A29 2.11175 -0.00001 0.00000 -0.00029 -0.00029 2.11146 A30 1.96776 0.00000 0.00000 -0.00037 -0.00037 1.96739 A31 1.42159 0.00001 0.00000 -0.00197 -0.00197 1.41963 A32 2.00730 -0.00001 0.00000 -0.00010 -0.00010 2.00720 A33 2.10984 0.00001 0.00000 0.00007 0.00007 2.10992 A34 2.09817 0.00000 0.00000 -0.00017 -0.00017 2.09800 D1 1.86298 -0.00002 0.00000 0.00363 0.00363 1.86661 D2 -1.84739 0.00000 0.00000 0.00140 0.00140 -1.84599 D3 0.24137 0.00000 0.00000 0.00162 0.00162 0.24298 D4 2.68245 0.00001 0.00000 0.00339 0.00340 2.68584 D5 0.13799 0.00000 0.00000 0.00228 0.00228 0.14027 D6 -1.66682 0.00001 0.00000 0.00347 0.00347 -1.66335 D7 0.13354 0.00000 0.00000 0.00574 0.00573 0.13928 D8 -2.41092 -0.00001 0.00000 0.00462 0.00462 -2.40630 D9 2.06746 0.00000 0.00000 0.00581 0.00581 2.07327 D10 -1.66897 0.00000 0.00000 0.00524 0.00524 -1.66373 D11 2.06975 -0.00001 0.00000 0.00413 0.00413 2.07388 D12 0.26494 0.00000 0.00000 0.00532 0.00532 0.27026 D13 1.65816 -0.00002 0.00000 -0.00333 -0.00333 1.65483 D14 -2.49220 0.00000 0.00000 -0.00332 -0.00332 -2.49552 D15 -0.49333 0.00000 0.00000 -0.00334 -0.00334 -0.49667 D16 -2.62921 -0.00002 0.00000 -0.00366 -0.00367 -2.63288 D17 -0.49639 0.00000 0.00000 -0.00365 -0.00365 -0.50004 D18 1.50248 0.00000 0.00000 -0.00367 -0.00367 1.49881 D19 -0.51696 -0.00003 0.00000 -0.00396 -0.00396 -0.52092 D20 1.61586 -0.00001 0.00000 -0.00394 -0.00394 1.61192 D21 -2.66846 -0.00001 0.00000 -0.00396 -0.00396 -2.67242 D22 -0.46753 0.00000 0.00000 -0.00277 -0.00277 -0.47029 D23 -1.84890 0.00000 0.00000 0.00283 0.00284 -1.84606 D24 1.86588 -0.00001 0.00000 0.00159 0.00159 1.86747 D25 0.24149 0.00000 0.00000 0.00160 0.00160 0.24308 D26 1.61589 0.00000 0.00000 -0.00406 -0.00406 1.61183 D27 -2.66850 -0.00001 0.00000 -0.00397 -0.00397 -2.67247 D28 -0.51686 -0.00002 0.00000 -0.00413 -0.00413 -0.52099 D29 -2.49176 0.00000 0.00000 -0.00383 -0.00383 -2.49559 D30 -0.49298 0.00000 0.00000 -0.00373 -0.00373 -0.49671 D31 1.65866 -0.00002 0.00000 -0.00389 -0.00389 1.65477 D32 -0.49617 -0.00001 0.00000 -0.00417 -0.00417 -0.50034 D33 1.50262 -0.00001 0.00000 -0.00407 -0.00407 1.49854 D34 -2.62893 -0.00002 0.00000 -0.00424 -0.00424 -2.63316 D35 -0.46651 -0.00001 0.00000 -0.00382 -0.00382 -0.47034 D36 0.24471 0.00000 0.00000 0.00167 0.00166 0.24638 D37 -1.58672 0.00001 0.00000 0.00227 0.00227 -1.58445 D38 1.99344 0.00000 0.00000 0.00031 0.00030 1.99374 D39 1.13768 -0.00001 0.00000 0.00130 0.00130 1.13898 D40 -1.61715 0.00000 0.00000 0.00188 0.00188 -1.61528 D41 -0.60585 0.00000 0.00000 0.00156 0.00156 -0.60430 D42 2.92250 0.00002 0.00000 0.00213 0.00214 2.92463 D43 3.01002 -0.00001 0.00000 -0.00047 -0.00047 3.00955 D44 0.25519 0.00000 0.00000 0.00011 0.00011 0.25530 D45 -1.61701 0.00000 0.00000 0.00155 0.00155 -1.61546 D46 2.92560 0.00001 0.00000 -0.00042 -0.00042 2.92518 D47 0.25269 0.00000 0.00000 0.00223 0.00223 0.25493 D48 1.13827 -0.00001 0.00000 0.00063 0.00063 1.13890 D49 -0.60231 0.00000 0.00000 -0.00134 -0.00134 -0.60364 D50 3.00797 -0.00001 0.00000 0.00132 0.00132 3.00928 D51 0.89834 0.00000 0.00000 -0.00067 -0.00067 0.89767 D52 -2.62721 -0.00001 0.00000 -0.00119 -0.00119 -2.62840 D53 -1.85979 0.00000 0.00000 0.00023 0.00023 -1.85956 D54 0.89784 -0.00001 0.00000 -0.00029 -0.00029 0.89756 D55 0.24451 0.00000 0.00000 0.00174 0.00174 0.24625 D56 1.98932 0.00000 0.00000 0.00351 0.00351 1.99283 D57 -1.58557 0.00000 0.00000 0.00108 0.00107 -1.58450 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007550 0.001800 NO RMS Displacement 0.001927 0.001200 NO Predicted change in Energy=-6.191811D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647733 1.386304 0.033367 2 1 0 1.112472 1.620336 0.984175 3 1 0 1.190219 1.751304 -0.832597 4 6 0 -0.758209 1.329486 -0.033766 5 1 0 -1.240138 1.525163 -0.984725 6 1 0 -1.328349 1.650545 0.831858 7 6 0 -1.609843 -0.495959 0.166181 8 1 0 -1.749791 -0.425742 1.241828 9 1 0 -2.533926 -0.365684 -0.385725 10 6 0 0.645870 -1.155815 0.375689 11 1 0 0.636360 -1.394574 1.436412 12 6 0 1.644470 -0.365158 -0.165697 13 1 0 1.778212 -0.284020 -1.241361 14 1 0 2.554967 -0.160451 0.386155 15 6 0 -0.550949 -1.204241 -0.374855 16 1 0 -0.522310 -1.442057 -1.435432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083877 0.000000 3 H 1.085085 1.823145 0.000000 4 C 1.408691 2.149476 2.147658 0.000000 5 H 2.149384 3.069267 2.445592 1.083913 0.000000 6 H 2.147629 2.445756 3.020554 1.085101 1.823040 7 C 2.942313 3.543843 3.726674 2.024230 2.355037 8 H 3.239137 3.527800 4.205523 2.385623 3.003883 9 H 3.656235 4.372313 4.307040 2.480050 2.368119 10 C 2.565065 2.880102 3.194936 2.883715 3.548999 11 H 3.114795 3.085593 3.918126 3.395107 4.231786 12 C 2.025026 2.355295 2.265063 2.943143 3.544726 13 H 2.385979 3.003796 2.157630 3.239617 3.528377 14 H 2.480817 2.368464 2.646262 3.656964 4.373034 15 C 2.883471 3.548545 3.460700 2.564969 2.880376 16 H 3.394996 4.231461 3.673380 3.114766 3.085904 6 7 8 9 10 6 H 0.000000 7 C 2.264917 0.000000 8 H 2.157929 1.086983 0.000000 9 H 2.645960 1.084206 1.807596 0.000000 10 C 3.461400 2.359565 2.649981 3.363802 0.000000 11 H 3.674006 2.732476 2.582676 3.798620 1.087305 12 C 3.727711 3.273806 3.675025 4.184186 1.383994 13 H 4.206126 3.674916 4.316609 4.396967 2.158025 14 H 4.307958 4.184089 4.396988 5.151190 2.153024 15 C 3.195358 1.384066 2.157996 2.153020 1.413520 16 H 3.918481 2.154761 3.115658 2.511387 2.174107 11 12 13 14 15 11 H 0.000000 12 C 2.154702 0.000000 13 H 3.115706 1.086978 0.000000 14 H 2.511405 1.084183 1.807602 0.000000 15 C 2.174079 2.359592 2.650024 3.363830 0.000000 16 H 3.097138 2.732558 2.582850 3.798728 1.087290 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 0.701282 1.371932 0.043731 2 1 0 1.161060 1.587300 1.001337 3 1 0 1.270123 1.715594 -0.814015 4 6 0 -0.704690 1.370341 -0.043724 5 1 0 -1.164784 1.585027 -1.001373 6 1 0 -1.274242 1.713297 0.813852 7 6 0 -1.630079 -0.420335 0.142404 8 1 0 -1.782690 -0.344963 1.215978 9 1 0 -2.540271 -0.253756 -0.422666 10 6 0 0.594750 -1.168246 0.383881 11 1 0 0.560558 -1.406726 1.444159 12 6 0 1.631315 -0.417237 -0.142388 13 1 0 1.783662 -0.341127 -1.215942 14 1 0 2.541074 -0.248558 0.422711 15 6 0 -0.592080 -1.169477 -0.383889 16 1 0 -0.557474 -1.407955 -1.444139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4978666 4.0384924 2.4348298 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 144.5620179067 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: "H:\Third Year TS\Exercise 1\TS PM6 take 11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000112 0.000031 0.002158 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137331396531 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090061 -0.000003728 -0.000012069 2 1 -0.000002127 0.000002542 0.000002533 3 1 0.000004413 -0.000007638 0.000010479 4 6 -0.000075879 -0.000015738 0.000007546 5 1 0.000001063 -0.000007915 -0.000004582 6 1 -0.000002954 -0.000015043 0.000001475 7 6 -0.000045421 0.000058730 0.000011446 8 1 0.000006240 0.000017471 0.000000432 9 1 -0.000002284 -0.000001910 0.000001783 10 6 -0.000090484 -0.000046356 0.000000600 11 1 0.000004701 -0.000013021 -0.000004309 12 6 0.000035919 0.000071210 -0.000028151 13 1 -0.000006744 0.000007753 0.000006315 14 1 -0.000000278 0.000000513 0.000000794 15 6 0.000085973 -0.000034248 0.000000938 16 1 -0.000002198 -0.000012622 0.000004772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090484 RMS 0.000031444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074760 RMS 0.000013394 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. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07652 0.00144 0.00473 0.00748 0.01099 Eigenvalues --- 0.01246 0.01441 0.01536 0.01891 0.02148 Eigenvalues --- 0.02217 0.02347 0.02532 0.02897 0.02994 Eigenvalues --- 0.03443 0.03949 0.03989 0.04110 0.04243 Eigenvalues --- 0.04791 0.04835 0.05429 0.06244 0.08043 Eigenvalues --- 0.08376 0.10150 0.10264 0.21966 0.22364 Eigenvalues --- 0.25395 0.25514 0.26390 0.26930 0.26998 Eigenvalues --- 0.27366 0.27417 0.27730 0.38599 0.57033 Eigenvalues --- 0.65544 0.66309 Eigenvectors required to have negative eigenvalues: R8 R4 D8 D4 R3 1 0.53906 0.47584 -0.23935 0.15475 -0.13982 D41 D24 D11 A15 A21 1 0.13442 -0.13362 -0.13223 -0.13061 0.12110 RFO step: Lambda0=2.392196167D-08 Lambda=-1.33742431D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048363 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04823 0.00000 0.00000 0.00003 0.00003 2.04826 R2 2.05051 -0.00001 0.00000 -0.00003 -0.00003 2.05049 R3 2.66204 0.00007 0.00000 -0.00002 -0.00002 2.66202 R4 3.82674 -0.00001 0.00000 -0.00046 -0.00046 3.82628 R5 4.07733 -0.00001 0.00000 -0.00014 -0.00014 4.07719 R6 2.04830 0.00000 0.00000 -0.00002 -0.00002 2.04828 R7 2.05054 0.00000 0.00000 -0.00003 -0.00003 2.05051 R8 3.82524 -0.00001 0.00000 0.00068 0.00068 3.82592 R9 4.07790 -0.00002 0.00000 -0.00066 -0.00066 4.07724 R10 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R11 2.04885 0.00000 0.00000 -0.00003 -0.00003 2.04882 R12 2.61551 0.00007 0.00000 -0.00003 -0.00003 2.61548 R13 2.05471 0.00000 0.00000 -0.00002 -0.00002 2.05469 R14 2.61537 0.00007 0.00000 0.00009 0.00009 2.61546 R15 2.67117 -0.00004 0.00000 -0.00003 -0.00003 2.67114 R16 2.05409 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R17 2.04881 0.00000 0.00000 0.00001 0.00001 2.04882 R18 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 A1 1.99664 0.00000 0.00000 -0.00015 -0.00015 1.99648 A2 2.06969 0.00000 0.00000 -0.00007 -0.00007 2.06962 A3 1.63278 0.00001 0.00000 0.00041 0.00041 1.63318 A4 2.06520 0.00001 0.00000 0.00012 0.00012 2.06532 A5 1.53720 0.00000 0.00000 0.00005 0.00005 1.53725 A6 2.03944 -0.00001 0.00000 -0.00030 -0.00030 2.03915 A7 1.54092 0.00000 0.00000 -0.00026 -0.00026 1.54065 A8 2.06949 0.00000 0.00000 0.00006 0.00006 2.06955 A9 2.06513 0.00000 0.00000 0.00011 0.00011 2.06524 A10 2.03931 0.00001 0.00000 0.00001 0.00001 2.03932 A11 1.99638 0.00000 0.00000 0.00010 0.00010 1.99648 A12 1.63324 0.00000 0.00000 -0.00008 -0.00008 1.63316 A13 1.53776 0.00000 0.00000 -0.00039 -0.00039 1.53737 A14 1.54028 0.00000 0.00000 0.00024 0.00024 1.54052 A15 1.66459 0.00000 0.00000 -0.00044 -0.00044 1.66416 A16 1.77210 0.00000 0.00000 0.00011 0.00011 1.77221 A17 1.67197 0.00000 0.00000 -0.00002 -0.00002 1.67195 A18 1.96734 0.00000 0.00000 0.00005 0.00005 1.96740 A19 2.11576 0.00000 0.00000 0.00003 0.00003 2.11579 A20 2.11131 0.00000 0.00000 0.00006 0.00006 2.11137 A21 1.41922 0.00000 0.00000 0.00023 0.00023 1.41945 A22 2.10991 0.00000 0.00000 -0.00001 -0.00001 2.10990 A23 2.09794 0.00000 0.00000 0.00005 0.00005 2.09799 A24 2.00731 0.00000 0.00000 0.00001 0.00001 2.00732 A25 1.67148 0.00001 0.00000 0.00042 0.00042 1.67190 A26 1.66421 0.00000 0.00000 -0.00012 -0.00012 1.66409 A27 1.77217 0.00000 0.00000 -0.00008 -0.00008 1.77209 A28 2.11592 0.00000 0.00000 -0.00010 -0.00010 2.11583 A29 2.11146 0.00000 0.00000 -0.00008 -0.00008 2.11138 A30 1.96739 0.00000 0.00000 0.00006 0.00006 1.96746 A31 1.41963 0.00000 0.00000 -0.00010 -0.00010 1.41953 A32 2.00720 0.00000 0.00000 0.00008 0.00008 2.00728 A33 2.10992 0.00000 0.00000 0.00000 0.00000 2.10992 A34 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 D1 1.86661 0.00001 0.00000 0.00089 0.00089 1.86750 D2 -1.84599 0.00001 0.00000 0.00069 0.00069 -1.84529 D3 0.24298 0.00000 0.00000 0.00041 0.00041 0.24340 D4 2.68584 0.00000 0.00000 0.00081 0.00081 2.68665 D5 0.14027 0.00000 0.00000 0.00031 0.00031 0.14058 D6 -1.66335 0.00001 0.00000 0.00075 0.00075 -1.66260 D7 0.13928 0.00000 0.00000 0.00103 0.00103 0.14031 D8 -2.40630 0.00000 0.00000 0.00054 0.00054 -2.40576 D9 2.07327 0.00001 0.00000 0.00097 0.00097 2.07425 D10 -1.66373 0.00001 0.00000 0.00108 0.00108 -1.66265 D11 2.07388 0.00001 0.00000 0.00059 0.00059 2.07446 D12 0.27026 0.00001 0.00000 0.00102 0.00102 0.27129 D13 1.65483 0.00000 0.00000 -0.00068 -0.00068 1.65415 D14 -2.49552 0.00000 0.00000 -0.00073 -0.00073 -2.49625 D15 -0.49667 0.00000 0.00000 -0.00071 -0.00071 -0.49738 D16 -2.63288 0.00000 0.00000 -0.00084 -0.00084 -2.63372 D17 -0.50004 0.00000 0.00000 -0.00089 -0.00089 -0.50093 D18 1.49881 0.00000 0.00000 -0.00087 -0.00087 1.49794 D19 -0.52092 0.00001 0.00000 -0.00075 -0.00075 -0.52166 D20 1.61192 0.00000 0.00000 -0.00079 -0.00079 1.61112 D21 -2.67242 0.00000 0.00000 -0.00077 -0.00077 -2.67319 D22 -0.47029 0.00000 0.00000 -0.00080 -0.00080 -0.47109 D23 -1.84606 0.00000 0.00000 0.00055 0.00055 -1.84551 D24 1.86747 0.00000 0.00000 0.00009 0.00009 1.86756 D25 0.24308 0.00000 0.00000 0.00035 0.00035 0.24343 D26 1.61183 0.00000 0.00000 -0.00077 -0.00076 1.61106 D27 -2.67247 0.00000 0.00000 -0.00080 -0.00080 -2.67327 D28 -0.52099 0.00000 0.00000 -0.00072 -0.00072 -0.52171 D29 -2.49559 0.00000 0.00000 -0.00075 -0.00075 -2.49634 D30 -0.49671 0.00000 0.00000 -0.00078 -0.00078 -0.49749 D31 1.65477 0.00000 0.00000 -0.00070 -0.00070 1.65408 D32 -0.50034 0.00000 0.00000 -0.00067 -0.00067 -0.50101 D33 1.49854 0.00000 0.00000 -0.00071 -0.00071 1.49784 D34 -2.63316 0.00000 0.00000 -0.00062 -0.00062 -2.63378 D35 -0.47034 0.00000 0.00000 -0.00079 -0.00079 -0.47112 D36 0.24638 0.00000 0.00000 0.00033 0.00033 0.24671 D37 -1.58445 0.00000 0.00000 0.00040 0.00040 -1.58406 D38 1.99374 0.00000 0.00000 0.00004 0.00004 1.99378 D39 1.13898 0.00000 0.00000 -0.00005 -0.00006 1.13893 D40 -1.61528 0.00000 0.00000 -0.00027 -0.00027 -1.61555 D41 -0.60430 0.00000 0.00000 0.00047 0.00047 -0.60383 D42 2.92463 0.00000 0.00000 0.00025 0.00025 2.92489 D43 3.00955 0.00000 0.00000 0.00009 0.00009 3.00964 D44 0.25530 0.00000 0.00000 -0.00013 -0.00013 0.25517 D45 -1.61546 0.00000 0.00000 -0.00009 -0.00009 -1.61554 D46 2.92518 0.00000 0.00000 -0.00019 -0.00019 2.92499 D47 0.25493 0.00000 0.00000 0.00007 0.00007 0.25500 D48 1.13890 0.00000 0.00000 0.00005 0.00005 1.13896 D49 -0.60364 0.00000 0.00000 -0.00005 -0.00005 -0.60370 D50 3.00928 0.00000 0.00000 0.00022 0.00022 3.00950 D51 0.89767 0.00001 0.00000 0.00072 0.00072 0.89839 D52 -2.62840 0.00001 0.00000 0.00093 0.00093 -2.62747 D53 -1.85956 0.00001 0.00000 0.00059 0.00059 -1.85896 D54 0.89756 0.00001 0.00000 0.00081 0.00081 0.89836 D55 0.24625 0.00000 0.00000 0.00042 0.00042 0.24667 D56 1.99283 0.00001 0.00000 0.00082 0.00082 1.99365 D57 -1.58450 0.00000 0.00000 0.00054 0.00054 -1.58395 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001576 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-5.490982D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0839 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4087 -DE/DX = 0.0001 ! ! R4 R(1,12) 2.025 -DE/DX = 0.0 ! ! R5 R(3,13) 2.1576 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0839 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0851 -DE/DX = 0.0 ! ! R8 R(4,7) 2.0242 -DE/DX = 0.0 ! ! R9 R(6,8) 2.1579 -DE/DX = 0.0 ! ! R10 R(7,8) 1.087 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0842 -DE/DX = 0.0 ! ! R12 R(7,15) 1.3841 -DE/DX = 0.0001 ! ! R13 R(10,11) 1.0873 -DE/DX = 0.0 ! ! R14 R(10,12) 1.384 -DE/DX = 0.0001 ! ! R15 R(10,15) 1.4135 -DE/DX = 0.0 ! ! R16 R(12,13) 1.087 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0842 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3988 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.5844 -DE/DX = 0.0 ! ! A3 A(2,1,12) 93.5511 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.3273 -DE/DX = 0.0 ! ! A5 A(3,1,12) 88.0749 -DE/DX = 0.0 ! ! A6 A(4,1,12) 116.8515 -DE/DX = 0.0 ! ! A7 A(1,3,13) 88.2881 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.5732 -DE/DX = 0.0 ! ! A9 A(1,4,6) 118.3235 -DE/DX = 0.0 ! ! A10 A(1,4,7) 116.8441 -DE/DX = 0.0 ! ! A11 A(5,4,6) 114.3843 -DE/DX = 0.0 ! ! A12 A(5,4,7) 93.5776 -DE/DX = 0.0 ! ! A13 A(6,4,7) 88.1071 -DE/DX = 0.0 ! ! A14 A(4,6,8) 88.2514 -DE/DX = 0.0 ! ! A15 A(4,7,8) 95.3742 -DE/DX = 0.0 ! ! A16 A(4,7,9) 101.5338 -DE/DX = 0.0 ! ! A17 A(4,7,15) 95.7966 -DE/DX = 0.0 ! ! A18 A(8,7,9) 112.7205 -DE/DX = 0.0 ! ! A19 A(8,7,15) 121.224 -DE/DX = 0.0 ! ! A20 A(9,7,15) 120.969 -DE/DX = 0.0 ! ! A21 A(6,8,7) 81.3156 -DE/DX = 0.0 ! ! A22 A(11,10,12) 120.8887 -DE/DX = 0.0 ! ! A23 A(11,10,15) 120.2031 -DE/DX = 0.0 ! ! A24 A(12,10,15) 115.0106 -DE/DX = 0.0 ! ! A25 A(1,12,10) 95.7686 -DE/DX = 0.0 ! ! A26 A(1,12,13) 95.3523 -DE/DX = 0.0 ! ! A27 A(1,12,14) 101.5379 -DE/DX = 0.0 ! ! A28 A(10,12,13) 121.2334 -DE/DX = 0.0 ! ! A29 A(10,12,14) 120.9775 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.7233 -DE/DX = 0.0 ! ! A31 A(3,13,12) 81.3386 -DE/DX = 0.0 ! ! A32 A(7,15,10) 115.0039 -DE/DX = 0.0 ! ! A33 A(7,15,16) 120.8893 -DE/DX = 0.0 ! ! A34 A(10,15,16) 120.2067 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) 106.9489 -DE/DX = 0.0 ! ! D2 D(4,1,3,13) -105.7673 -DE/DX = 0.0 ! ! D3 D(12,1,3,13) 13.9219 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 153.8875 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 8.0367 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -95.3028 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 7.98 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) -137.8707 -DE/DX = 0.0 ! ! D9 D(3,1,4,7) 118.7897 -DE/DX = 0.0 ! ! D10 D(12,1,4,5) -95.3248 -DE/DX = 0.0 ! ! D11 D(12,1,4,6) 118.8245 -DE/DX = 0.0 ! ! D12 D(12,1,4,7) 15.4849 -DE/DX = 0.0 ! ! D13 D(2,1,12,10) 94.8149 -DE/DX = 0.0 ! ! D14 D(2,1,12,13) -142.9826 -DE/DX = 0.0 ! ! D15 D(2,1,12,14) -28.457 -DE/DX = 0.0 ! ! D16 D(3,1,12,10) -150.8528 -DE/DX = 0.0 ! ! D17 D(3,1,12,13) -28.6503 -DE/DX = 0.0 ! ! D18 D(3,1,12,14) 85.8753 -DE/DX = 0.0 ! ! D19 D(4,1,12,10) -29.8463 -DE/DX = 0.0 ! ! D20 D(4,1,12,13) 92.3561 -DE/DX = 0.0 ! ! D21 D(4,1,12,14) -153.1182 -DE/DX = 0.0 ! ! D22 D(1,3,13,12) -26.9459 -DE/DX = 0.0 ! ! D23 D(1,4,6,8) -105.7714 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) 106.9983 -DE/DX = 0.0 ! ! D25 D(7,4,6,8) 13.9276 -DE/DX = 0.0 ! ! D26 D(1,4,7,8) 92.351 -DE/DX = 0.0 ! ! D27 D(1,4,7,9) -153.1213 -DE/DX = 0.0 ! ! D28 D(1,4,7,15) -29.8506 -DE/DX = 0.0 ! ! D29 D(5,4,7,8) -142.9869 -DE/DX = 0.0 ! ! D30 D(5,4,7,9) -28.4591 -DE/DX = 0.0 ! ! D31 D(5,4,7,15) 94.8116 -DE/DX = 0.0 ! ! D32 D(6,4,7,8) -28.6676 -DE/DX = 0.0 ! ! D33 D(6,4,7,9) 85.8602 -DE/DX = 0.0 ! ! D34 D(6,4,7,15) -150.8692 -DE/DX = 0.0 ! ! D35 D(4,6,8,7) -26.9483 -DE/DX = 0.0 ! ! D36 D(4,7,8,6) 14.1164 -DE/DX = 0.0 ! ! D37 D(9,7,8,6) -90.7826 -DE/DX = 0.0 ! ! D38 D(15,7,8,6) 114.233 -DE/DX = 0.0 ! ! D39 D(4,7,15,10) 65.2588 -DE/DX = 0.0 ! ! D40 D(4,7,15,16) -92.5485 -DE/DX = 0.0 ! ! D41 D(8,7,15,10) -34.6236 -DE/DX = 0.0 ! ! D42 D(8,7,15,16) 167.5692 -DE/DX = 0.0 ! ! D43 D(9,7,15,10) 172.4348 -DE/DX = 0.0 ! ! D44 D(9,7,15,16) 14.6276 -DE/DX = 0.0 ! ! D45 D(11,10,12,1) -92.5589 -DE/DX = 0.0 ! ! D46 D(11,10,12,13) 167.6005 -DE/DX = 0.0 ! ! D47 D(11,10,12,14) 14.6061 -DE/DX = 0.0 ! ! D48 D(15,10,12,1) 65.2543 -DE/DX = 0.0 ! ! D49 D(15,10,12,13) -34.5863 -DE/DX = 0.0 ! ! D50 D(15,10,12,14) 172.4193 -DE/DX = 0.0 ! ! D51 D(11,10,15,7) 51.4327 -DE/DX = 0.0 ! ! D52 D(11,10,15,16) -150.5964 -DE/DX = 0.0 ! ! D53 D(12,10,15,7) -106.5448 -DE/DX = 0.0 ! ! D54 D(12,10,15,16) 51.4261 -DE/DX = 0.0 ! ! D55 D(1,12,13,3) 14.1091 -DE/DX = 0.0 ! ! D56 D(10,12,13,3) 114.1806 -DE/DX = 0.0 ! ! D57 D(14,12,13,3) -90.785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647733 1.386304 0.033367 2 1 0 1.112472 1.620336 0.984175 3 1 0 1.190219 1.751304 -0.832597 4 6 0 -0.758209 1.329486 -0.033766 5 1 0 -1.240138 1.525163 -0.984725 6 1 0 -1.328349 1.650545 0.831858 7 6 0 -1.609843 -0.495959 0.166181 8 1 0 -1.749791 -0.425742 1.241828 9 1 0 -2.533926 -0.365684 -0.385725 10 6 0 0.645870 -1.155815 0.375689 11 1 0 0.636360 -1.394574 1.436412 12 6 0 1.644470 -0.365158 -0.165697 13 1 0 1.778212 -0.284020 -1.241361 14 1 0 2.554967 -0.160451 0.386155 15 6 0 -0.550949 -1.204241 -0.374855 16 1 0 -0.522310 -1.442057 -1.435432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083877 0.000000 3 H 1.085085 1.823145 0.000000 4 C 1.408691 2.149476 2.147658 0.000000 5 H 2.149384 3.069267 2.445592 1.083913 0.000000 6 H 2.147629 2.445756 3.020554 1.085101 1.823040 7 C 2.942313 3.543843 3.726674 2.024230 2.355037 8 H 3.239137 3.527800 4.205523 2.385623 3.003883 9 H 3.656235 4.372313 4.307040 2.480050 2.368119 10 C 2.565065 2.880102 3.194936 2.883715 3.548999 11 H 3.114795 3.085593 3.918126 3.395107 4.231786 12 C 2.025026 2.355295 2.265063 2.943143 3.544726 13 H 2.385979 3.003796 2.157630 3.239617 3.528377 14 H 2.480817 2.368464 2.646262 3.656964 4.373034 15 C 2.883471 3.548545 3.460700 2.564969 2.880376 16 H 3.394996 4.231461 3.673380 3.114766 3.085904 6 7 8 9 10 6 H 0.000000 7 C 2.264917 0.000000 8 H 2.157929 1.086983 0.000000 9 H 2.645960 1.084206 1.807596 0.000000 10 C 3.461400 2.359565 2.649981 3.363802 0.000000 11 H 3.674006 2.732476 2.582676 3.798620 1.087305 12 C 3.727711 3.273806 3.675025 4.184186 1.383994 13 H 4.206126 3.674916 4.316609 4.396967 2.158025 14 H 4.307958 4.184089 4.396988 5.151190 2.153024 15 C 3.195358 1.384066 2.157996 2.153020 1.413520 16 H 3.918481 2.154761 3.115658 2.511387 2.174107 11 12 13 14 15 11 H 0.000000 12 C 2.154702 0.000000 13 H 3.115706 1.086978 0.000000 14 H 2.511405 1.084183 1.807602 0.000000 15 C 2.174079 2.359592 2.650024 3.363830 0.000000 16 H 3.097138 2.732558 2.582850 3.798728 1.087290 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 0.701282 1.371932 0.043731 2 1 0 1.161060 1.587300 1.001337 3 1 0 1.270123 1.715594 -0.814015 4 6 0 -0.704690 1.370341 -0.043724 5 1 0 -1.164784 1.585027 -1.001373 6 1 0 -1.274242 1.713297 0.813852 7 6 0 -1.630079 -0.420335 0.142404 8 1 0 -1.782690 -0.344963 1.215978 9 1 0 -2.540271 -0.253756 -0.422666 10 6 0 0.594750 -1.168246 0.383881 11 1 0 0.560558 -1.406726 1.444159 12 6 0 1.631315 -0.417237 -0.142388 13 1 0 1.783662 -0.341127 -1.215942 14 1 0 2.541074 -0.248558 0.422711 15 6 0 -0.592080 -1.169477 -0.383889 16 1 0 -0.557474 -1.407955 -1.444139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4978666 4.0384924 2.4348298 ********************************************************************** 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 -- -1.06326 -0.94203 -0.94175 -0.77455 -0.74865 Alpha occ. eigenvalues -- -0.70002 -0.57494 -0.57101 -0.55918 -0.52770 Alpha occ. eigenvalues -- -0.49493 -0.47148 -0.45004 -0.43402 -0.42507 Alpha occ. eigenvalues -- -0.34420 -0.29874 Alpha virt. eigenvalues -- 0.01956 0.03341 0.09249 0.18114 0.20255 Alpha virt. eigenvalues -- 0.20543 0.21206 0.21274 0.21583 0.22343 Alpha virt. eigenvalues -- 0.23116 0.23444 0.23527 0.24026 0.24315 Alpha virt. eigenvalues -- 0.24578 0.24871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.293135 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.864014 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.293117 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864020 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 4.245729 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856027 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864591 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.158652 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857735 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245913 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 0.856000 0.000000 0.000000 0.000000 14 H 0.000000 0.864568 0.000000 0.000000 15 C 0.000000 0.000000 4.158934 0.000000 16 H 0.000000 0.000000 0.000000 0.857717 Mulliken charges: 1 1 C -0.293135 2 H 0.135986 3 H 0.140073 4 C -0.293117 5 H 0.135980 6 H 0.140077 7 C -0.245729 8 H 0.143973 9 H 0.135409 10 C -0.158652 11 H 0.142265 12 C -0.245913 13 H 0.144000 14 H 0.135432 15 C -0.158934 16 H 0.142283 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017075 4 C -0.017060 7 C 0.033653 10 C -0.016386 12 C 0.033519 15 C -0.016651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= 0.7606 Z= 0.0003 Tot= 0.7606 N-N= 1.445620179067D+02 E-N=-2.471865614363D+02 KE=-2.101972119178D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C6H10|CAB14|14-Nov-2016|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,0.6477334714,1.3863037323,0.033367 1081|H,1.1124722968,1.6203360897,0.9841748784|H,1.1902192941,1.7513042 134,-0.8325968451|C,-0.7582090241,1.329485689,-0.0337664108|H,-1.24013 78421,1.5251627223,-0.9847253487|H,-1.3283487108,1.6505454438,0.831857 5301|C,-1.6098431686,-0.4959593143,0.1661807202|H,-1.7497911936,-0.425 7418141,1.2418275953|H,-2.5339263276,-0.3656835038,-0.3857253316|C,0.6 458701729,-1.1558153478,0.3756885716|H,0.6363597861,-1.3945742108,1.43 64124127|C,1.6444700763,-0.365157937,-0.1656974466|H,1.7782121178,-0.2 84020151,-1.2413605672|H,2.55496749,-0.160450852,0.3861550463|C,-0.550 949197,-1.2042407836,-0.3748554294|H,-0.5223102417,-1.4420569762,-1.43 54324832||Version=EM64W-G09RevD.01|State=1-A|HF=0.1373314|RMSD=2.702e- 009|RMSF=3.144e-005|Dipole=-0.0120861,0.2989805,0.000038|PG=C01 [X(C6H 10)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 14:08:35 2016. 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: "H:\Third Year TS\Exercise 1\TS PM6 take 11.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6477334714,1.3863037323,0.0333671081 H,0,1.1124722968,1.6203360897,0.9841748784 H,0,1.1902192941,1.7513042134,-0.8325968451 C,0,-0.7582090241,1.329485689,-0.0337664108 H,0,-1.2401378421,1.5251627223,-0.9847253487 H,0,-1.3283487108,1.6505454438,0.8318575301 C,0,-1.6098431686,-0.4959593143,0.1661807202 H,0,-1.7497911936,-0.4257418141,1.2418275953 H,0,-2.5339263276,-0.3656835038,-0.3857253316 C,0,0.6458701729,-1.1558153478,0.3756885716 H,0,0.6363597861,-1.3945742108,1.4364124127 C,0,1.6444700763,-0.365157937,-0.1656974466 H,0,1.7782121178,-0.284020151,-1.2413605672 H,0,2.55496749,-0.160450852,0.3861550463 C,0,-0.550949197,-1.2042407836,-0.3748554294 H,0,-0.5223102417,-1.4420569762,-1.4354324832 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0839 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0851 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.025 calculate D2E/DX2 analytically ! ! R5 R(3,13) 2.1576 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0839 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0851 calculate D2E/DX2 analytically ! ! R8 R(4,7) 2.0242 calculate D2E/DX2 analytically ! ! R9 R(6,8) 2.1579 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.087 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0842 calculate D2E/DX2 analytically ! ! R12 R(7,15) 1.3841 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0873 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.384 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.4135 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.087 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3988 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.5844 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 93.5511 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.3273 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 88.0749 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 116.8515 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 88.2881 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.5732 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 118.3235 calculate D2E/DX2 analytically ! ! A10 A(1,4,7) 116.8441 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 114.3843 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 93.5776 calculate D2E/DX2 analytically ! ! A13 A(6,4,7) 88.1071 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 88.2514 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 95.3742 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 101.5338 calculate D2E/DX2 analytically ! ! A17 A(4,7,15) 95.7966 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 112.7205 calculate D2E/DX2 analytically ! ! A19 A(8,7,15) 121.224 calculate D2E/DX2 analytically ! ! A20 A(9,7,15) 120.969 calculate D2E/DX2 analytically ! ! A21 A(6,8,7) 81.3156 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 120.8887 calculate D2E/DX2 analytically ! ! A23 A(11,10,15) 120.2031 calculate D2E/DX2 analytically ! ! A24 A(12,10,15) 115.0106 calculate D2E/DX2 analytically ! ! A25 A(1,12,10) 95.7686 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 95.3523 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 101.5379 calculate D2E/DX2 analytically ! ! A28 A(10,12,13) 121.2334 calculate D2E/DX2 analytically ! ! A29 A(10,12,14) 120.9775 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 112.7233 calculate D2E/DX2 analytically ! ! A31 A(3,13,12) 81.3386 calculate D2E/DX2 analytically ! ! A32 A(7,15,10) 115.0039 calculate D2E/DX2 analytically ! ! A33 A(7,15,16) 120.8893 calculate D2E/DX2 analytically ! ! A34 A(10,15,16) 120.2067 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) 106.9489 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,13) -105.7673 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,13) 13.9219 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 153.8875 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 8.0367 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -95.3028 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 7.98 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) -137.8707 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,7) 118.7897 calculate D2E/DX2 analytically ! ! D10 D(12,1,4,5) -95.3248 calculate D2E/DX2 analytically ! ! D11 D(12,1,4,6) 118.8245 calculate D2E/DX2 analytically ! ! D12 D(12,1,4,7) 15.4849 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,10) 94.8149 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,13) -142.9826 calculate D2E/DX2 analytically ! ! D15 D(2,1,12,14) -28.457 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,10) -150.8528 calculate D2E/DX2 analytically ! ! D17 D(3,1,12,13) -28.6503 calculate D2E/DX2 analytically ! ! D18 D(3,1,12,14) 85.8753 calculate D2E/DX2 analytically ! ! D19 D(4,1,12,10) -29.8463 calculate D2E/DX2 analytically ! ! D20 D(4,1,12,13) 92.3561 calculate D2E/DX2 analytically ! ! D21 D(4,1,12,14) -153.1182 calculate D2E/DX2 analytically ! ! D22 D(1,3,13,12) -26.9459 calculate D2E/DX2 analytically ! ! D23 D(1,4,6,8) -105.7714 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) 106.9983 calculate D2E/DX2 analytically ! ! D25 D(7,4,6,8) 13.9276 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,8) 92.351 calculate D2E/DX2 analytically ! ! D27 D(1,4,7,9) -153.1213 calculate D2E/DX2 analytically ! ! D28 D(1,4,7,15) -29.8506 calculate D2E/DX2 analytically ! ! D29 D(5,4,7,8) -142.9869 calculate D2E/DX2 analytically ! ! D30 D(5,4,7,9) -28.4591 calculate D2E/DX2 analytically ! ! D31 D(5,4,7,15) 94.8116 calculate D2E/DX2 analytically ! ! D32 D(6,4,7,8) -28.6676 calculate D2E/DX2 analytically ! ! D33 D(6,4,7,9) 85.8602 calculate D2E/DX2 analytically ! ! D34 D(6,4,7,15) -150.8692 calculate D2E/DX2 analytically ! ! D35 D(4,6,8,7) -26.9483 calculate D2E/DX2 analytically ! ! D36 D(4,7,8,6) 14.1164 calculate D2E/DX2 analytically ! ! D37 D(9,7,8,6) -90.7826 calculate D2E/DX2 analytically ! ! D38 D(15,7,8,6) 114.233 calculate D2E/DX2 analytically ! ! D39 D(4,7,15,10) 65.2588 calculate D2E/DX2 analytically ! ! D40 D(4,7,15,16) -92.5485 calculate D2E/DX2 analytically ! ! D41 D(8,7,15,10) -34.6236 calculate D2E/DX2 analytically ! ! D42 D(8,7,15,16) 167.5692 calculate D2E/DX2 analytically ! ! D43 D(9,7,15,10) 172.4348 calculate D2E/DX2 analytically ! ! D44 D(9,7,15,16) 14.6276 calculate D2E/DX2 analytically ! ! D45 D(11,10,12,1) -92.5589 calculate D2E/DX2 analytically ! ! D46 D(11,10,12,13) 167.6005 calculate D2E/DX2 analytically ! ! D47 D(11,10,12,14) 14.6061 calculate D2E/DX2 analytically ! ! D48 D(15,10,12,1) 65.2543 calculate D2E/DX2 analytically ! ! D49 D(15,10,12,13) -34.5863 calculate D2E/DX2 analytically ! ! D50 D(15,10,12,14) 172.4193 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,7) 51.4327 calculate D2E/DX2 analytically ! ! D52 D(11,10,15,16) -150.5964 calculate D2E/DX2 analytically ! ! D53 D(12,10,15,7) -106.5448 calculate D2E/DX2 analytically ! ! D54 D(12,10,15,16) 51.4261 calculate D2E/DX2 analytically ! ! D55 D(1,12,13,3) 14.1091 calculate D2E/DX2 analytically ! ! D56 D(10,12,13,3) 114.1806 calculate D2E/DX2 analytically ! ! D57 D(14,12,13,3) -90.785 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 0.647733 1.386304 0.033367 2 1 0 1.112472 1.620336 0.984175 3 1 0 1.190219 1.751304 -0.832597 4 6 0 -0.758209 1.329486 -0.033766 5 1 0 -1.240138 1.525163 -0.984725 6 1 0 -1.328349 1.650545 0.831858 7 6 0 -1.609843 -0.495959 0.166181 8 1 0 -1.749791 -0.425742 1.241828 9 1 0 -2.533926 -0.365684 -0.385725 10 6 0 0.645870 -1.155815 0.375689 11 1 0 0.636360 -1.394574 1.436412 12 6 0 1.644470 -0.365158 -0.165697 13 1 0 1.778212 -0.284020 -1.241361 14 1 0 2.554967 -0.160451 0.386155 15 6 0 -0.550949 -1.204241 -0.374855 16 1 0 -0.522310 -1.442057 -1.435432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083877 0.000000 3 H 1.085085 1.823145 0.000000 4 C 1.408691 2.149476 2.147658 0.000000 5 H 2.149384 3.069267 2.445592 1.083913 0.000000 6 H 2.147629 2.445756 3.020554 1.085101 1.823040 7 C 2.942313 3.543843 3.726674 2.024230 2.355037 8 H 3.239137 3.527800 4.205523 2.385623 3.003883 9 H 3.656235 4.372313 4.307040 2.480050 2.368119 10 C 2.565065 2.880102 3.194936 2.883715 3.548999 11 H 3.114795 3.085593 3.918126 3.395107 4.231786 12 C 2.025026 2.355295 2.265063 2.943143 3.544726 13 H 2.385979 3.003796 2.157630 3.239617 3.528377 14 H 2.480817 2.368464 2.646262 3.656964 4.373034 15 C 2.883471 3.548545 3.460700 2.564969 2.880376 16 H 3.394996 4.231461 3.673380 3.114766 3.085904 6 7 8 9 10 6 H 0.000000 7 C 2.264917 0.000000 8 H 2.157929 1.086983 0.000000 9 H 2.645960 1.084206 1.807596 0.000000 10 C 3.461400 2.359565 2.649981 3.363802 0.000000 11 H 3.674006 2.732476 2.582676 3.798620 1.087305 12 C 3.727711 3.273806 3.675025 4.184186 1.383994 13 H 4.206126 3.674916 4.316609 4.396967 2.158025 14 H 4.307958 4.184089 4.396988 5.151190 2.153024 15 C 3.195358 1.384066 2.157996 2.153020 1.413520 16 H 3.918481 2.154761 3.115658 2.511387 2.174107 11 12 13 14 15 11 H 0.000000 12 C 2.154702 0.000000 13 H 3.115706 1.086978 0.000000 14 H 2.511405 1.084183 1.807602 0.000000 15 C 2.174079 2.359592 2.650024 3.363830 0.000000 16 H 3.097138 2.732558 2.582850 3.798728 1.087290 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 0.701282 1.371932 0.043731 2 1 0 1.161060 1.587300 1.001337 3 1 0 1.270123 1.715594 -0.814015 4 6 0 -0.704690 1.370341 -0.043724 5 1 0 -1.164784 1.585027 -1.001373 6 1 0 -1.274242 1.713297 0.813852 7 6 0 -1.630079 -0.420335 0.142404 8 1 0 -1.782690 -0.344963 1.215978 9 1 0 -2.540271 -0.253756 -0.422666 10 6 0 0.594750 -1.168246 0.383881 11 1 0 0.560558 -1.406726 1.444159 12 6 0 1.631315 -0.417237 -0.142388 13 1 0 1.783662 -0.341127 -1.215942 14 1 0 2.541074 -0.248558 0.422711 15 6 0 -0.592080 -1.169477 -0.383889 16 1 0 -0.557474 -1.407955 -1.444139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4978666 4.0384924 2.4348298 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 144.5620179067 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: "H:\Third Year TS\Exercise 1\TS PM6 take 11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137331396531 A.U. after 2 cycles NFock= 1 Conv=0.14D-09 -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=3.53D-01 Max=3.96D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.61D-02 Max=2.38D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.70D-03 Max=5.64D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.07D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.89D-04 Max=1.10D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.13D-05 Max=1.65D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.78D-06 Max=1.47D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=4.41D-07 Max=2.69D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=7.08D-08 Max=6.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.22D-09 Max=2.91D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 56.58 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 -- -1.06326 -0.94203 -0.94175 -0.77455 -0.74865 Alpha occ. eigenvalues -- -0.70002 -0.57494 -0.57101 -0.55918 -0.52770 Alpha occ. eigenvalues -- -0.49493 -0.47148 -0.45004 -0.43402 -0.42507 Alpha occ. eigenvalues -- -0.34420 -0.29874 Alpha virt. eigenvalues -- 0.01956 0.03341 0.09249 0.18114 0.20255 Alpha virt. eigenvalues -- 0.20543 0.21206 0.21274 0.21583 0.22343 Alpha virt. eigenvalues -- 0.23116 0.23444 0.23527 0.24026 0.24315 Alpha virt. eigenvalues -- 0.24578 0.24871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.293135 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.864014 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.293117 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864020 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 4.245729 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856027 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864591 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.158652 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857735 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245913 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 0.856000 0.000000 0.000000 0.000000 14 H 0.000000 0.864568 0.000000 0.000000 15 C 0.000000 0.000000 4.158934 0.000000 16 H 0.000000 0.000000 0.000000 0.857717 Mulliken charges: 1 1 C -0.293135 2 H 0.135986 3 H 0.140073 4 C -0.293117 5 H 0.135980 6 H 0.140077 7 C -0.245729 8 H 0.143973 9 H 0.135409 10 C -0.158652 11 H 0.142265 12 C -0.245913 13 H 0.144000 14 H 0.135432 15 C -0.158934 16 H 0.142283 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017075 4 C -0.017060 7 C 0.033653 10 C -0.016386 12 C 0.033519 15 C -0.016651 APT charges: 1 1 C -0.336701 2 H 0.138804 3 H 0.142762 4 C -0.336984 5 H 0.138795 6 H 0.142822 7 C -0.130215 8 H 0.140524 9 H 0.127511 10 C -0.240223 11 H 0.158126 12 C -0.130598 13 H 0.140574 14 H 0.127493 15 C -0.241024 16 H 0.158249 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055135 4 C -0.055366 7 C 0.137820 10 C -0.082097 12 C 0.137470 15 C -0.082774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= 0.7606 Z= 0.0003 Tot= 0.7606 N-N= 1.445620179067D+02 E-N=-2.471865614366D+02 KE=-2.101972119176D+01 Exact polarizability: 67.856 0.012 62.217 1.819 0.020 39.662 Approx polarizability: 59.647 0.015 52.225 0.693 0.007 27.226 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 ----1064.0638 -3.7462 -1.8083 -0.1384 0.4227 0.7113 Low frequencies --- 4.5244 146.6796 165.4488 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.8581562 5.4547685 4.8999874 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 -- -1064.0638 146.6795 165.4488 Red. masses -- 6.1564 1.8628 6.3543 Frc consts -- 4.1069 0.0236 0.1025 IR Inten -- 48.5295 0.1566 2.0423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.30 0.02 -0.01 0.00 0.17 0.27 -0.08 -0.02 2 1 0.06 -0.18 0.00 -0.25 -0.16 0.32 0.20 0.06 0.01 3 1 0.12 -0.36 -0.04 0.21 0.13 0.37 0.22 0.21 0.03 4 6 0.18 0.30 -0.02 0.01 0.00 -0.17 0.27 0.08 -0.02 5 1 -0.06 -0.18 0.00 0.25 -0.16 -0.32 0.20 -0.06 0.01 6 1 -0.12 -0.36 0.04 -0.21 0.13 -0.37 0.22 -0.21 0.03 7 6 -0.08 -0.30 -0.01 0.02 0.02 0.08 -0.21 -0.33 0.00 8 1 0.11 0.18 -0.03 0.13 0.09 0.09 -0.18 -0.12 -0.03 9 1 -0.03 -0.01 0.00 -0.03 -0.01 0.15 -0.13 -0.22 -0.06 10 6 0.11 0.04 0.01 0.02 -0.01 -0.03 -0.07 0.05 0.02 11 1 0.06 -0.17 -0.04 0.09 -0.05 -0.04 0.00 0.00 0.00 12 6 0.08 -0.30 0.01 -0.02 0.02 -0.08 -0.21 0.33 0.00 13 1 -0.11 0.18 0.03 -0.13 0.09 -0.09 -0.19 0.12 -0.03 14 1 0.03 -0.01 0.00 0.03 -0.01 -0.15 -0.13 0.22 -0.06 15 6 -0.11 0.04 -0.01 -0.02 -0.01 0.03 -0.07 -0.06 0.02 16 1 -0.06 -0.17 0.04 -0.09 -0.05 0.04 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 247.8914 370.6515 404.4640 Red. masses -- 2.1427 3.5165 1.9351 Frc consts -- 0.0776 0.2846 0.1865 IR Inten -- 1.2892 0.5104 8.4498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.07 -0.01 0.13 -0.03 0.02 0.00 0.03 2 1 0.00 -0.16 0.10 0.05 0.16 -0.06 0.02 0.00 0.03 3 1 0.01 0.06 0.12 -0.03 0.10 -0.06 0.02 -0.03 0.02 4 6 -0.01 0.02 0.07 0.01 0.13 0.03 0.02 0.00 0.03 5 1 0.00 0.16 0.10 -0.05 0.16 0.06 0.02 0.00 0.03 6 1 0.01 -0.06 0.12 0.03 0.10 0.06 0.02 0.03 0.02 7 6 -0.02 0.04 -0.16 0.19 0.08 -0.05 0.06 -0.01 0.02 8 1 -0.25 0.12 -0.20 0.28 0.18 -0.04 0.28 0.09 0.05 9 1 0.10 -0.01 -0.37 0.17 0.14 0.00 -0.04 -0.02 0.19 10 6 0.03 0.08 0.11 0.00 -0.22 0.01 -0.08 0.15 -0.08 11 1 0.09 0.30 0.15 0.06 -0.42 -0.04 -0.24 0.52 0.02 12 6 -0.02 -0.04 -0.16 -0.19 0.08 0.05 0.06 0.01 0.02 13 1 -0.25 -0.12 -0.20 -0.28 0.18 0.04 0.27 -0.09 0.05 14 1 0.10 0.01 -0.37 -0.17 0.13 0.00 -0.04 0.02 0.19 15 6 0.03 -0.08 0.11 0.00 -0.22 -0.01 -0.08 -0.15 -0.08 16 1 0.09 -0.30 0.15 -0.06 -0.42 0.04 -0.24 -0.52 0.02 7 8 9 A A A Frequencies -- 515.7521 516.3803 676.2476 Red. masses -- 3.6641 2.3526 1.1384 Frc consts -- 0.5743 0.3696 0.3067 IR Inten -- 16.9620 0.9791 16.8168 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.33 0.03 0.00 0.01 0.00 0.00 0.03 -0.06 2 1 0.12 0.47 -0.05 0.00 -0.03 0.01 -0.16 -0.41 0.13 3 1 0.02 0.27 -0.02 0.03 0.00 0.02 0.13 0.46 0.21 4 6 0.09 -0.32 0.03 0.00 0.02 -0.01 0.00 -0.03 -0.06 5 1 0.12 -0.47 -0.05 0.00 -0.01 -0.01 -0.16 0.41 0.13 6 1 0.02 -0.27 -0.02 -0.03 0.01 -0.02 0.13 -0.46 0.21 7 6 -0.02 0.05 -0.01 0.13 -0.07 0.04 0.00 0.01 0.02 8 1 -0.16 -0.12 -0.01 0.35 -0.27 0.09 0.06 0.02 0.03 9 1 0.00 0.10 -0.07 0.01 0.00 0.27 -0.03 -0.01 0.08 10 6 -0.05 0.01 0.01 -0.10 0.06 0.16 -0.01 0.00 0.01 11 1 -0.07 0.02 0.01 -0.26 0.24 0.18 -0.02 -0.01 0.01 12 6 -0.03 -0.06 -0.02 -0.13 -0.07 -0.04 0.00 -0.01 0.02 13 1 -0.18 0.11 -0.02 -0.35 -0.27 -0.09 0.06 -0.02 0.03 14 1 0.00 -0.10 -0.08 -0.01 0.00 -0.27 -0.03 0.01 0.08 15 6 -0.05 -0.01 0.00 0.11 0.06 -0.16 -0.01 0.00 0.01 16 1 -0.05 0.00 0.00 0.27 0.25 -0.18 -0.02 0.01 0.01 10 11 12 A A A Frequencies -- 748.4488 820.1375 872.2191 Red. masses -- 1.2649 1.3686 1.2518 Frc consts -- 0.4175 0.5424 0.5611 IR Inten -- 4.7867 5.0557 4.8258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.01 -0.02 -0.02 -0.06 -0.06 0.02 2 1 0.04 0.00 -0.04 0.01 -0.09 -0.02 -0.01 -0.10 0.00 3 1 -0.04 -0.15 -0.06 0.00 -0.01 -0.02 0.03 -0.41 -0.08 4 6 0.01 -0.06 0.00 -0.01 0.02 -0.02 0.06 -0.06 -0.02 5 1 -0.04 0.00 0.04 0.01 0.09 -0.02 0.01 -0.10 0.00 6 1 0.04 -0.15 0.06 0.00 0.01 -0.02 -0.03 -0.41 0.08 7 6 -0.01 0.02 -0.05 0.04 -0.01 0.04 0.03 0.03 0.00 8 1 0.33 0.35 -0.01 -0.18 -0.39 0.03 0.03 -0.04 0.01 9 1 -0.20 -0.24 0.20 0.21 0.42 -0.13 0.15 0.52 -0.05 10 6 0.01 0.06 0.03 -0.04 0.10 0.00 0.03 0.03 0.01 11 1 0.05 -0.29 -0.06 0.07 -0.20 -0.06 0.05 -0.06 -0.01 12 6 0.01 0.02 0.05 0.04 0.01 0.04 -0.03 0.03 0.00 13 1 -0.33 0.35 0.01 -0.18 0.38 0.03 -0.03 -0.04 -0.01 14 1 0.20 -0.24 -0.20 0.21 -0.42 -0.13 -0.15 0.52 0.05 15 6 -0.01 0.06 -0.03 -0.04 -0.10 0.00 -0.03 0.03 -0.01 16 1 -0.05 -0.29 0.06 0.07 0.20 -0.06 -0.05 -0.06 0.01 13 14 15 A A A Frequencies -- 915.7409 920.0822 922.3438 Red. masses -- 1.3119 1.0563 1.1578 Frc consts -- 0.6482 0.5268 0.5803 IR Inten -- 23.5479 10.4108 8.4967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 0.01 0.01 0.01 0.07 2 1 0.18 -0.08 -0.06 0.39 -0.23 -0.15 -0.01 0.55 -0.06 3 1 -0.15 0.05 -0.08 -0.38 0.21 -0.18 0.00 -0.34 -0.09 4 6 0.00 -0.01 0.02 0.00 0.00 0.02 -0.01 0.01 -0.07 5 1 0.18 0.08 -0.06 0.38 0.19 -0.16 0.04 0.57 0.04 6 1 -0.15 -0.05 -0.08 -0.38 -0.19 -0.19 -0.03 -0.35 0.07 7 6 0.00 0.01 -0.05 -0.01 0.00 0.01 0.00 0.00 0.01 8 1 0.26 0.17 0.00 -0.01 -0.11 0.02 0.00 -0.03 0.02 9 1 -0.14 -0.12 0.16 0.01 0.08 0.01 -0.05 -0.11 0.05 10 6 -0.04 0.09 0.04 0.02 -0.04 0.00 0.00 -0.03 -0.02 11 1 0.25 -0.42 -0.09 -0.06 0.18 0.05 -0.02 0.19 0.03 12 6 0.00 -0.01 -0.05 -0.01 0.00 0.01 0.00 0.00 -0.01 13 1 0.26 -0.17 0.00 -0.01 0.11 0.02 0.00 -0.02 -0.02 14 1 -0.14 0.12 0.16 0.00 -0.07 0.02 0.05 -0.12 -0.05 15 6 -0.04 -0.09 0.04 0.01 0.04 0.00 0.00 -0.03 0.02 16 1 0.25 0.42 -0.09 -0.06 -0.19 0.05 0.01 0.17 -0.03 16 17 18 A A A Frequencies -- 958.0830 975.4042 999.3975 Red. masses -- 1.2630 1.2016 1.3027 Frc consts -- 0.6831 0.6736 0.7666 IR Inten -- 1.2078 6.8092 53.8250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 2 1 0.05 -0.15 0.00 -0.08 0.10 0.02 0.04 -0.18 0.00 3 1 0.00 -0.14 -0.04 0.07 -0.03 0.04 -0.03 0.01 -0.02 4 6 0.03 -0.02 0.00 0.00 0.01 0.00 0.02 0.00 0.01 5 1 -0.05 -0.15 0.00 -0.08 -0.10 0.02 -0.04 -0.18 0.00 6 1 0.00 -0.14 0.04 0.07 0.03 0.04 0.03 0.01 0.02 7 6 0.08 -0.01 0.05 -0.04 0.01 -0.07 -0.04 0.02 -0.05 8 1 -0.15 0.42 -0.04 0.28 -0.32 0.03 0.23 0.19 -0.01 9 1 0.20 -0.26 -0.27 -0.17 0.30 0.27 -0.14 0.14 0.18 10 6 -0.03 0.01 -0.01 0.02 -0.03 0.03 0.05 -0.07 -0.03 11 1 -0.03 0.23 0.04 0.23 0.18 0.09 -0.12 0.51 0.12 12 6 -0.08 -0.01 -0.05 -0.04 -0.01 -0.07 0.04 0.02 0.05 13 1 0.15 0.43 0.04 0.28 0.32 0.03 -0.23 0.19 0.01 14 1 -0.20 -0.26 0.27 -0.17 -0.30 0.27 0.14 0.14 -0.18 15 6 0.03 0.01 0.02 0.02 0.03 0.03 -0.05 -0.07 0.03 16 1 0.03 0.23 -0.04 0.23 -0.18 0.09 0.12 0.51 -0.12 19 20 21 A A A Frequencies -- 1050.4765 1105.5781 1106.8308 Red. masses -- 1.0724 1.2279 1.3298 Frc consts -- 0.6972 0.8843 0.9599 IR Inten -- 1.0045 57.1743 2.6230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.01 0.05 -0.02 -0.01 0.08 0.01 2 1 -0.08 0.30 -0.03 0.02 -0.33 0.06 0.05 -0.31 0.06 3 1 -0.13 0.32 0.06 0.19 -0.36 -0.04 0.07 -0.31 -0.09 4 6 -0.01 0.04 0.00 0.00 0.03 0.02 -0.02 -0.09 0.00 5 1 -0.08 -0.30 -0.03 -0.01 -0.27 -0.05 0.05 0.37 0.07 6 1 -0.13 -0.32 0.06 -0.17 -0.30 0.03 0.10 0.37 -0.09 7 6 0.00 -0.03 0.00 0.03 0.07 -0.02 -0.04 -0.08 0.01 8 1 0.14 0.34 -0.01 -0.08 -0.32 0.00 0.15 0.34 0.00 9 1 0.13 0.34 -0.08 -0.12 -0.29 0.09 0.10 0.35 -0.07 10 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 -0.02 0.00 11 1 -0.01 -0.03 -0.01 0.03 0.02 -0.01 0.02 0.02 0.01 12 6 0.00 0.03 0.00 -0.03 0.08 0.03 -0.03 0.06 0.01 13 1 0.14 -0.34 -0.01 0.11 -0.37 0.00 0.13 -0.27 0.00 14 1 0.13 -0.34 -0.08 0.13 -0.34 -0.10 0.08 -0.29 -0.05 15 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.02 0.02 -0.01 16 1 -0.01 0.03 -0.01 -0.02 0.01 0.01 0.03 -0.03 0.00 22 23 24 A A A Frequencies -- 1143.2504 1235.5305 1247.4685 Red. masses -- 1.3961 1.0702 1.1976 Frc consts -- 1.0751 0.9625 1.0980 IR Inten -- 1.3611 0.0647 2.3907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.44 -0.16 -0.09 0.00 0.02 -0.01 0.01 0.00 -0.01 3 1 -0.44 0.07 -0.18 -0.02 0.06 0.01 -0.01 0.03 0.01 4 6 0.01 0.01 -0.13 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.44 -0.17 0.09 0.00 0.02 0.01 0.01 0.00 -0.01 6 1 0.44 0.07 0.18 0.02 0.06 -0.01 -0.01 -0.03 0.01 7 6 0.00 0.01 0.00 0.02 -0.01 -0.03 0.00 0.01 0.06 8 1 -0.06 -0.11 0.00 0.07 -0.07 -0.02 -0.12 0.11 0.02 9 1 -0.02 -0.03 0.02 0.02 -0.04 -0.05 0.04 -0.07 -0.07 10 6 0.00 0.00 0.00 0.00 0.01 0.03 -0.04 -0.01 -0.05 11 1 -0.01 -0.02 -0.01 0.66 0.18 0.09 0.64 0.21 0.02 12 6 0.00 0.01 0.00 -0.02 -0.01 0.03 0.00 -0.01 0.06 13 1 0.06 -0.11 0.00 -0.07 -0.07 0.02 -0.12 -0.11 0.02 14 1 0.02 -0.03 -0.02 -0.02 -0.04 0.05 0.04 0.07 -0.07 15 6 0.00 0.00 0.00 0.00 0.01 -0.03 -0.04 0.01 -0.05 16 1 0.01 -0.02 0.01 -0.66 0.18 -0.09 0.64 -0.21 0.02 25 26 27 A A A Frequencies -- 1293.8943 1297.4380 1313.6873 Red. masses -- 1.2086 1.1811 1.1011 Frc consts -- 1.1922 1.1714 1.1196 IR Inten -- 0.0635 0.0002 3.1758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.06 0.01 0.01 0.05 0.01 0.00 2 1 -0.30 -0.01 0.13 0.40 -0.01 -0.15 -0.29 -0.04 0.18 3 1 -0.23 -0.02 -0.15 0.36 -0.06 0.18 -0.25 -0.03 -0.20 4 6 0.03 0.01 0.01 -0.06 0.01 -0.01 0.05 -0.01 0.00 5 1 0.30 -0.01 -0.13 -0.40 -0.01 0.16 -0.29 0.04 0.18 6 1 0.23 -0.02 0.15 -0.36 -0.06 -0.18 -0.25 0.03 -0.20 7 6 0.01 0.01 0.02 -0.01 0.00 0.02 -0.01 0.01 0.00 8 1 -0.42 0.14 -0.06 -0.24 0.17 -0.03 0.33 -0.15 0.06 9 1 -0.16 0.03 0.28 -0.09 0.12 0.16 0.16 -0.13 -0.30 10 6 0.01 -0.03 0.08 -0.01 -0.02 0.06 -0.03 -0.02 0.01 11 1 0.04 -0.02 0.07 0.06 -0.03 0.05 0.01 0.00 0.02 12 6 -0.01 0.01 -0.02 0.01 0.00 -0.02 -0.01 -0.01 0.00 13 1 0.42 0.14 0.06 0.24 0.17 0.03 0.33 0.15 0.06 14 1 0.16 0.03 -0.28 0.09 0.12 -0.16 0.16 0.13 -0.31 15 6 -0.01 -0.03 -0.08 0.01 -0.02 -0.06 -0.03 0.02 0.01 16 1 -0.04 -0.02 -0.07 -0.06 -0.03 -0.05 0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1320.9356 1379.3517 1405.5400 Red. masses -- 1.0876 2.4185 3.1948 Frc consts -- 1.1181 2.7111 3.7186 IR Inten -- 46.6369 2.0984 0.9111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.20 0.07 0.02 -0.07 -0.01 0.00 2 1 0.31 0.05 -0.19 -0.16 -0.24 0.23 0.03 0.04 -0.06 3 1 0.28 0.02 0.22 -0.09 -0.29 -0.29 0.02 0.03 0.06 4 6 -0.05 0.00 0.00 -0.20 0.07 -0.02 0.07 -0.01 0.00 5 1 0.31 -0.05 -0.19 0.16 -0.24 -0.23 -0.03 0.04 0.06 6 1 0.28 -0.02 0.22 0.09 -0.29 0.29 -0.02 0.03 -0.06 7 6 -0.02 0.00 0.01 -0.09 -0.01 0.04 -0.10 0.10 0.10 8 1 0.32 -0.11 0.06 0.20 0.14 0.07 0.20 -0.09 0.13 9 1 0.15 -0.11 -0.29 0.08 0.11 -0.18 0.14 -0.26 -0.44 10 6 -0.02 -0.01 0.01 -0.07 -0.03 0.04 0.15 -0.06 0.20 11 1 -0.01 0.00 0.01 0.09 -0.04 0.03 -0.13 -0.02 0.16 12 6 -0.02 0.00 0.01 0.09 -0.01 -0.04 0.10 0.10 -0.10 13 1 0.32 0.11 0.06 -0.20 0.14 -0.07 -0.20 -0.09 -0.13 14 1 0.15 0.11 -0.29 -0.08 0.11 0.18 -0.13 -0.26 0.44 15 6 -0.02 0.01 0.01 0.07 -0.03 -0.04 -0.15 -0.06 -0.20 16 1 -0.01 0.00 0.01 -0.09 -0.04 -0.03 0.13 -0.02 -0.16 31 32 33 A A A Frequencies -- 1566.3528 1573.4544 2700.1032 Red. masses -- 8.3068 8.6711 1.0881 Frc consts -- 12.0078 12.6484 4.6741 IR Inten -- 0.5146 0.0728 4.6764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.29 -0.03 0.01 0.01 0.01 -0.06 2 1 0.05 -0.03 -0.02 -0.05 0.05 0.14 0.21 0.09 0.37 3 1 0.06 -0.07 0.01 -0.04 0.09 -0.12 -0.29 -0.17 0.39 4 6 -0.02 -0.02 0.00 -0.29 -0.03 -0.01 -0.01 0.01 0.06 5 1 0.05 0.03 -0.02 0.05 0.05 -0.14 -0.21 0.09 -0.37 6 1 0.06 0.07 0.01 0.04 0.09 0.12 0.29 -0.17 -0.40 7 6 0.33 -0.20 -0.15 0.22 -0.10 -0.08 -0.01 0.00 -0.02 8 1 -0.15 -0.04 -0.21 -0.12 -0.05 -0.12 -0.03 0.01 0.15 9 1 0.11 -0.06 0.21 0.10 -0.06 0.02 0.09 -0.02 0.05 10 6 -0.31 -0.21 0.13 0.43 0.13 0.01 0.00 0.00 0.00 11 1 0.03 0.02 0.16 -0.21 0.10 -0.01 0.00 -0.01 0.04 12 6 0.33 0.19 -0.15 -0.22 -0.11 0.08 0.01 0.00 0.02 13 1 -0.15 0.04 -0.20 0.13 -0.05 0.13 0.03 0.01 -0.15 14 1 0.11 0.06 0.21 -0.10 -0.06 -0.02 -0.09 -0.02 -0.05 15 6 -0.32 0.21 0.13 -0.42 0.12 -0.02 0.00 0.00 0.00 16 1 0.04 -0.01 0.16 0.21 0.10 0.01 0.00 -0.01 -0.04 34 35 36 A A A Frequencies -- 2711.8428 2714.3676 2730.2596 Red. masses -- 1.0905 1.0897 1.1042 Frc consts -- 4.7248 4.7302 4.8496 IR Inten -- 23.1762 3.2669 77.1731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.01 -0.06 2 1 -0.05 -0.02 -0.08 -0.06 -0.03 -0.12 0.19 0.08 0.33 3 1 0.06 0.03 -0.08 0.07 0.04 -0.10 -0.32 -0.18 0.43 4 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.06 5 1 -0.05 0.02 -0.08 0.06 -0.03 0.12 0.19 -0.08 0.33 6 1 0.06 -0.03 -0.08 -0.07 0.04 0.10 -0.32 0.18 0.43 7 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 -0.01 0.00 -0.01 8 1 -0.10 0.05 0.50 -0.10 0.04 0.48 -0.02 0.01 0.07 9 1 0.37 -0.07 0.20 0.37 -0.07 0.20 0.10 -0.02 0.06 10 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.04 -0.16 0.00 -0.04 0.18 0.00 0.02 -0.07 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 -0.01 0.00 -0.01 13 1 -0.10 -0.05 0.50 0.10 0.04 -0.48 -0.02 -0.01 0.07 14 1 0.37 0.08 0.20 -0.37 -0.08 -0.20 0.10 0.02 0.06 15 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.00 -0.04 -0.16 0.00 -0.04 -0.17 0.00 -0.02 -0.07 37 38 39 A A A Frequencies -- 2748.8289 2755.2791 2759.1653 Red. masses -- 1.0567 1.0546 1.0524 Frc consts -- 4.7042 4.7169 4.7204 IR Inten -- 91.0296 6.6299 26.7923 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 2 1 -0.14 -0.06 -0.31 0.16 0.07 0.34 0.22 0.10 0.45 3 1 -0.16 -0.09 0.24 0.16 0.10 -0.26 0.17 0.10 -0.27 4 6 -0.02 0.01 0.00 0.02 -0.01 0.01 -0.03 0.01 -0.01 5 1 0.14 -0.06 0.31 -0.16 0.07 -0.34 0.22 -0.09 0.45 6 1 0.16 -0.09 -0.24 -0.16 0.10 0.26 0.17 -0.10 -0.27 7 6 0.01 0.00 0.01 0.00 0.00 0.01 0.02 0.00 -0.01 8 1 0.01 0.00 0.01 0.03 -0.01 -0.16 -0.03 0.02 0.24 9 1 -0.19 0.04 -0.11 0.03 -0.01 0.02 -0.22 0.04 -0.14 10 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.00 0.00 11 1 -0.01 -0.12 0.48 -0.01 -0.11 0.45 0.00 0.00 -0.02 12 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 13 1 -0.01 0.00 -0.01 -0.03 -0.01 0.16 -0.03 -0.02 0.24 14 1 0.19 0.04 0.11 -0.03 -0.01 -0.02 -0.22 -0.04 -0.14 15 6 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.00 0.00 16 1 0.01 -0.12 -0.47 0.01 -0.11 -0.45 0.00 0.00 -0.02 40 41 42 A A A Frequencies -- 2764.6851 2772.3146 2773.7447 Red. masses -- 1.0663 1.0493 1.0646 Frc consts -- 4.8019 4.7516 4.8258 IR Inten -- 192.5862 9.9104 166.5565 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 2 1 -0.09 -0.04 -0.18 0.06 0.03 0.13 0.08 0.03 0.17 3 1 -0.07 -0.04 0.11 0.08 0.05 -0.12 0.10 0.06 -0.15 4 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 5 1 -0.09 0.04 -0.18 -0.06 0.03 -0.14 0.08 -0.03 0.16 6 1 -0.07 0.04 0.11 -0.08 0.05 0.12 0.10 -0.06 -0.15 7 6 0.03 -0.01 0.00 0.04 -0.01 -0.01 -0.02 0.01 0.02 8 1 -0.01 0.01 0.16 -0.06 0.03 0.44 0.06 -0.03 -0.37 9 1 -0.33 0.06 -0.20 -0.42 0.08 -0.26 0.23 -0.04 0.15 10 6 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.04 11 1 0.01 0.12 -0.49 0.00 0.01 -0.03 0.01 0.11 -0.44 12 6 0.03 0.01 0.00 -0.04 -0.01 0.01 -0.02 -0.01 0.02 13 1 -0.01 -0.01 0.16 0.06 0.03 -0.44 0.06 0.03 -0.37 14 1 -0.33 -0.06 -0.20 0.42 0.08 0.26 0.23 0.04 0.15 15 6 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.04 16 1 0.01 -0.12 -0.49 0.00 0.01 0.03 0.01 -0.11 -0.44 ------------------- - 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 401.24383 446.88488 741.21864 X 0.99999 0.00065 -0.00329 Y -0.00065 1.00000 -0.00001 Z 0.00329 0.00001 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21586 0.19382 0.11685 Rotational constants (GHZ): 4.49787 4.03849 2.43483 1 imaginary frequencies ignored. Zero-point vibrational energy 338816.8 (Joules/Mol) 80.97917 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.04 238.04 356.66 533.28 581.93 (Kelvin) 742.05 742.96 972.97 1076.85 1179.99 1254.93 1317.55 1323.79 1327.05 1378.47 1403.39 1437.91 1511.40 1590.68 1592.48 1644.88 1777.65 1794.83 1861.62 1866.72 1890.10 1900.53 1984.58 2022.26 2253.63 2263.85 3884.84 3901.73 3905.36 3928.23 3954.95 3964.23 3969.82 3977.76 3988.74 3990.79 Zero-point correction= 0.129049 (Hartree/Particle) Thermal correction to Energy= 0.135522 Thermal correction to Enthalpy= 0.136466 Thermal correction to Gibbs Free Energy= 0.099482 Sum of electronic and zero-point Energies= 0.266380 Sum of electronic and thermal Energies= 0.272853 Sum of electronic and thermal Enthalpies= 0.273797 Sum of electronic and thermal Free Energies= 0.236813 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.041 24.742 77.840 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.388 Vibrational 83.264 18.781 12.322 Vibration 1 0.617 1.906 2.715 Vibration 2 0.624 1.885 2.487 Vibration 3 0.662 1.766 1.746 Vibration 4 0.743 1.532 1.077 Vibration 5 0.770 1.460 0.946 Vibration 6 0.871 1.215 0.620 Vibration 7 0.871 1.214 0.618 Q Log10(Q) Ln(Q) Total Bot 0.174474D-45 -45.758268 -105.362307 Total V=0 0.397926D+14 13.599803 31.314703 Vib (Bot) 0.457417D-58 -58.339687 -134.332094 Vib (Bot) 1 0.138371D+01 0.141044 0.324766 Vib (Bot) 2 0.121984D+01 0.086304 0.198722 Vib (Bot) 3 0.788111D+00 -0.103412 -0.238116 Vib (Bot) 4 0.490968D+00 -0.308947 -0.711376 Vib (Bot) 5 0.439228D+00 -0.357310 -0.822736 Vib (Bot) 6 0.314185D+00 -0.502814 -1.157773 Vib (Bot) 7 0.313623D+00 -0.503592 -1.159562 Vib (V=0) 0.104324D+02 1.018384 2.344915 Vib (V=0) 1 0.197127D+01 0.294747 0.678679 Vib (V=0) 2 0.181834D+01 0.259675 0.597923 Vib (V=0) 3 0.143334D+01 0.156349 0.360006 Vib (V=0) 4 0.120075D+01 0.079452 0.182946 Vib (V=0) 5 0.116552D+01 0.066521 0.153170 Vib (V=0) 6 0.109052D+01 0.037633 0.086653 Vib (V=0) 7 0.109022D+01 0.037514 0.086380 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.130503D+06 5.115622 11.779154 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090061 -0.000003728 -0.000012069 2 1 -0.000002127 0.000002542 0.000002533 3 1 0.000004413 -0.000007638 0.000010479 4 6 -0.000075878 -0.000015738 0.000007546 5 1 0.000001063 -0.000007915 -0.000004582 6 1 -0.000002954 -0.000015043 0.000001475 7 6 -0.000045421 0.000058729 0.000011446 8 1 0.000006240 0.000017471 0.000000432 9 1 -0.000002284 -0.000001910 0.000001783 10 6 -0.000090483 -0.000046356 0.000000600 11 1 0.000004701 -0.000013021 -0.000004309 12 6 0.000035919 0.000071210 -0.000028151 13 1 -0.000006744 0.000007753 0.000006315 14 1 -0.000000278 0.000000514 0.000000794 15 6 0.000085972 -0.000034248 0.000000938 16 1 -0.000002198 -0.000012622 0.000004772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090483 RMS 0.000031444 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074760 RMS 0.000013394 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 --- -0.10715 0.00114 0.00311 0.00523 0.01050 Eigenvalues --- 0.01097 0.01362 0.01453 0.02063 0.02283 Eigenvalues --- 0.02341 0.02584 0.02773 0.02882 0.03372 Eigenvalues --- 0.03744 0.03766 0.03985 0.04024 0.04869 Eigenvalues --- 0.05172 0.05693 0.05752 0.06036 0.08241 Eigenvalues --- 0.08437 0.10184 0.10672 0.22159 0.22525 Eigenvalues --- 0.25485 0.25558 0.26313 0.26838 0.26956 Eigenvalues --- 0.27155 0.27313 0.27681 0.37988 0.49140 Eigenvalues --- 0.58749 0.59812 Eigenvectors required to have negative eigenvalues: R8 R4 D8 R3 R15 1 0.52568 0.52553 -0.20991 -0.20026 0.14420 R12 R14 D4 A15 A26 1 -0.14139 -0.14130 0.12465 -0.11398 -0.11394 Angle between quadratic step and forces= 80.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055188 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04823 0.00000 0.00000 0.00003 0.00003 2.04826 R2 2.05051 -0.00001 0.00000 -0.00002 -0.00002 2.05049 R3 2.66204 0.00007 0.00000 0.00003 0.00003 2.66207 R4 3.82674 -0.00001 0.00000 -0.00068 -0.00068 3.82606 R5 4.07733 -0.00001 0.00000 -0.00065 -0.00065 4.07668 R6 2.04830 0.00000 0.00000 -0.00004 -0.00004 2.04826 R7 2.05054 0.00000 0.00000 -0.00005 -0.00005 2.05049 R8 3.82524 -0.00001 0.00000 0.00082 0.00082 3.82606 R9 4.07790 -0.00002 0.00000 -0.00121 -0.00121 4.07668 R10 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R11 2.04885 0.00000 0.00000 -0.00004 -0.00004 2.04881 R12 2.61551 0.00007 0.00000 0.00000 0.00000 2.61550 R13 2.05471 0.00000 0.00000 -0.00003 -0.00003 2.05467 R14 2.61537 0.00007 0.00000 0.00013 0.00013 2.61550 R15 2.67117 -0.00004 0.00000 -0.00002 -0.00002 2.67115 R16 2.05409 -0.00001 0.00000 0.00000 0.00000 2.05409 R17 2.04881 0.00000 0.00000 0.00001 0.00001 2.04881 R18 2.05468 0.00000 0.00000 -0.00001 -0.00001 2.05467 A1 1.99664 0.00000 0.00000 -0.00006 -0.00006 1.99657 A2 2.06969 0.00000 0.00000 -0.00010 -0.00010 2.06959 A3 1.63278 0.00001 0.00000 0.00042 0.00042 1.63319 A4 2.06520 0.00001 0.00000 0.00009 0.00009 2.06529 A5 1.53720 0.00000 0.00000 -0.00007 -0.00007 1.53713 A6 2.03944 -0.00001 0.00000 -0.00022 -0.00022 2.03923 A7 1.54092 0.00000 0.00000 -0.00018 -0.00018 1.54074 A8 2.06949 0.00000 0.00000 0.00010 0.00010 2.06959 A9 2.06513 0.00000 0.00000 0.00016 0.00016 2.06529 A10 2.03931 0.00001 0.00000 -0.00009 -0.00009 2.03923 A11 1.99638 0.00000 0.00000 0.00019 0.00019 1.99657 A12 1.63324 0.00000 0.00000 -0.00005 -0.00005 1.63319 A13 1.53776 0.00000 0.00000 -0.00063 -0.00063 1.53713 A14 1.54028 0.00000 0.00000 0.00046 0.00046 1.54074 A15 1.66459 0.00000 0.00000 -0.00056 -0.00056 1.66404 A16 1.77210 0.00000 0.00000 0.00006 0.00006 1.77215 A17 1.67197 0.00000 0.00000 -0.00010 -0.00010 1.67187 A18 1.96734 0.00000 0.00000 0.00010 0.00010 1.96745 A19 2.11576 0.00000 0.00000 0.00007 0.00007 2.11583 A20 2.11131 0.00000 0.00000 0.00009 0.00009 2.11139 A21 1.41922 0.00000 0.00000 0.00032 0.00032 1.41954 A22 2.10991 0.00000 0.00000 0.00004 0.00004 2.10995 A23 2.09794 0.00000 0.00000 0.00007 0.00007 2.09801 A24 2.00731 0.00000 0.00000 -0.00002 -0.00002 2.00729 A25 1.67148 0.00001 0.00000 0.00039 0.00039 1.67187 A26 1.66421 0.00000 0.00000 -0.00017 -0.00017 1.66404 A27 1.77217 0.00000 0.00000 -0.00002 -0.00002 1.77216 A28 2.11592 0.00000 0.00000 -0.00010 -0.00009 2.11583 A29 2.11146 0.00000 0.00000 -0.00006 -0.00006 2.11139 A30 1.96739 0.00000 0.00000 0.00006 0.00006 1.96745 A31 1.41963 0.00000 0.00000 -0.00008 -0.00009 1.41954 A32 2.00720 0.00000 0.00000 0.00009 0.00009 2.00729 A33 2.10992 0.00000 0.00000 0.00003 0.00003 2.10995 A34 2.09800 0.00000 0.00000 0.00000 0.00000 2.09801 D1 1.86661 0.00001 0.00000 0.00093 0.00093 1.86754 D2 -1.84599 0.00001 0.00000 0.00077 0.00077 -1.84522 D3 0.24298 0.00000 0.00000 0.00050 0.00050 0.24348 D4 2.68584 0.00000 0.00000 0.00099 0.00099 2.68684 D5 0.14027 0.00000 0.00000 0.00015 0.00015 0.14042 D6 -1.66335 0.00001 0.00000 0.00093 0.00093 -1.66241 D7 0.13928 0.00000 0.00000 0.00114 0.00114 0.14042 D8 -2.40630 0.00000 0.00000 0.00030 0.00029 -2.40600 D9 2.07327 0.00001 0.00000 0.00108 0.00108 2.07435 D10 -1.66373 0.00001 0.00000 0.00132 0.00132 -1.66241 D11 2.07388 0.00001 0.00000 0.00047 0.00047 2.07435 D12 0.27026 0.00001 0.00000 0.00126 0.00126 0.27152 D13 1.65483 0.00000 0.00000 -0.00088 -0.00088 1.65395 D14 -2.49552 0.00000 0.00000 -0.00094 -0.00094 -2.49646 D15 -0.49667 0.00000 0.00000 -0.00093 -0.00093 -0.49760 D16 -2.63288 0.00000 0.00000 -0.00095 -0.00095 -2.63382 D17 -0.50004 0.00000 0.00000 -0.00101 -0.00101 -0.50105 D18 1.49881 0.00000 0.00000 -0.00100 -0.00100 1.49781 D19 -0.52092 0.00001 0.00000 -0.00094 -0.00094 -0.52186 D20 1.61192 0.00000 0.00000 -0.00100 -0.00100 1.61092 D21 -2.67242 0.00000 0.00000 -0.00099 -0.00099 -2.67341 D22 -0.47029 0.00000 0.00000 -0.00094 -0.00094 -0.47124 D23 -1.84606 0.00000 0.00000 0.00084 0.00084 -1.84522 D24 1.86747 0.00000 0.00000 0.00006 0.00006 1.86754 D25 0.24308 0.00000 0.00000 0.00040 0.00040 0.24348 D26 1.61183 0.00000 0.00000 -0.00091 -0.00091 1.61092 D27 -2.67247 0.00000 0.00000 -0.00094 -0.00094 -2.67341 D28 -0.52099 0.00000 0.00000 -0.00087 -0.00087 -0.52186 D29 -2.49559 0.00000 0.00000 -0.00086 -0.00086 -2.49646 D30 -0.49671 0.00000 0.00000 -0.00089 -0.00089 -0.49760 D31 1.65477 0.00000 0.00000 -0.00082 -0.00082 1.65395 D32 -0.50034 0.00000 0.00000 -0.00071 -0.00071 -0.50105 D33 1.49854 0.00000 0.00000 -0.00074 -0.00074 1.49781 D34 -2.63316 0.00000 0.00000 -0.00066 -0.00066 -2.63383 D35 -0.47034 0.00000 0.00000 -0.00090 -0.00090 -0.47124 D36 0.24638 0.00000 0.00000 0.00038 0.00038 0.24675 D37 -1.58445 0.00000 0.00000 0.00055 0.00055 -1.58391 D38 1.99374 0.00000 0.00000 -0.00008 -0.00008 1.99366 D39 1.13898 0.00000 0.00000 0.00002 0.00002 1.13900 D40 -1.61528 0.00000 0.00000 -0.00033 -0.00033 -1.61561 D41 -0.60430 0.00000 0.00000 0.00073 0.00073 -0.60357 D42 2.92463 0.00000 0.00000 0.00037 0.00037 2.92501 D43 3.00955 0.00000 0.00000 0.00005 0.00005 3.00960 D44 0.25530 0.00000 0.00000 -0.00031 -0.00031 0.25499 D45 -1.61546 0.00000 0.00000 -0.00015 -0.00015 -1.61561 D46 2.92518 0.00000 0.00000 -0.00017 -0.00017 2.92501 D47 0.25493 0.00000 0.00000 0.00007 0.00007 0.25499 D48 1.13890 0.00000 0.00000 0.00010 0.00010 1.13900 D49 -0.60364 0.00000 0.00000 0.00008 0.00008 -0.60357 D50 3.00928 0.00000 0.00000 0.00032 0.00032 3.00960 D51 0.89767 0.00001 0.00000 0.00078 0.00078 0.89845 D52 -2.62840 0.00001 0.00000 0.00114 0.00114 -2.62727 D53 -1.85956 0.00001 0.00000 0.00054 0.00054 -1.85902 D54 0.89756 0.00001 0.00000 0.00089 0.00089 0.89845 D55 0.24625 0.00000 0.00000 0.00050 0.00050 0.24675 D56 1.99283 0.00001 0.00000 0.00084 0.00084 1.99366 D57 -1.58450 0.00000 0.00000 0.00059 0.00059 -1.58391 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001758 0.001800 YES RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-6.918822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0839 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0851 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4087 -DE/DX = 0.0001 ! ! R4 R(1,12) 2.025 -DE/DX = 0.0 ! ! R5 R(3,13) 2.1576 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0839 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0851 -DE/DX = 0.0 ! ! R8 R(4,7) 2.0242 -DE/DX = 0.0 ! ! R9 R(6,8) 2.1579 -DE/DX = 0.0 ! ! R10 R(7,8) 1.087 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0842 -DE/DX = 0.0 ! ! R12 R(7,15) 1.3841 -DE/DX = 0.0001 ! ! R13 R(10,11) 1.0873 -DE/DX = 0.0 ! ! R14 R(10,12) 1.384 -DE/DX = 0.0001 ! ! R15 R(10,15) 1.4135 -DE/DX = 0.0 ! ! R16 R(12,13) 1.087 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0842 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3988 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.5844 -DE/DX = 0.0 ! ! A3 A(2,1,12) 93.5511 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.3273 -DE/DX = 0.0 ! ! A5 A(3,1,12) 88.0749 -DE/DX = 0.0 ! ! A6 A(4,1,12) 116.8515 -DE/DX = 0.0 ! ! A7 A(1,3,13) 88.2881 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.5732 -DE/DX = 0.0 ! ! A9 A(1,4,6) 118.3235 -DE/DX = 0.0 ! ! A10 A(1,4,7) 116.8441 -DE/DX = 0.0 ! ! A11 A(5,4,6) 114.3843 -DE/DX = 0.0 ! ! A12 A(5,4,7) 93.5776 -DE/DX = 0.0 ! ! A13 A(6,4,7) 88.1071 -DE/DX = 0.0 ! ! A14 A(4,6,8) 88.2514 -DE/DX = 0.0 ! ! A15 A(4,7,8) 95.3742 -DE/DX = 0.0 ! ! A16 A(4,7,9) 101.5338 -DE/DX = 0.0 ! ! A17 A(4,7,15) 95.7966 -DE/DX = 0.0 ! ! A18 A(8,7,9) 112.7205 -DE/DX = 0.0 ! ! A19 A(8,7,15) 121.224 -DE/DX = 0.0 ! ! A20 A(9,7,15) 120.969 -DE/DX = 0.0 ! ! A21 A(6,8,7) 81.3156 -DE/DX = 0.0 ! ! A22 A(11,10,12) 120.8887 -DE/DX = 0.0 ! ! A23 A(11,10,15) 120.2031 -DE/DX = 0.0 ! ! A24 A(12,10,15) 115.0106 -DE/DX = 0.0 ! ! A25 A(1,12,10) 95.7686 -DE/DX = 0.0 ! ! A26 A(1,12,13) 95.3523 -DE/DX = 0.0 ! ! A27 A(1,12,14) 101.5379 -DE/DX = 0.0 ! ! A28 A(10,12,13) 121.2334 -DE/DX = 0.0 ! ! A29 A(10,12,14) 120.9775 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.7233 -DE/DX = 0.0 ! ! A31 A(3,13,12) 81.3386 -DE/DX = 0.0 ! ! A32 A(7,15,10) 115.0039 -DE/DX = 0.0 ! ! A33 A(7,15,16) 120.8893 -DE/DX = 0.0 ! ! A34 A(10,15,16) 120.2067 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) 106.9489 -DE/DX = 0.0 ! ! D2 D(4,1,3,13) -105.7673 -DE/DX = 0.0 ! ! D3 D(12,1,3,13) 13.9219 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 153.8875 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 8.0367 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -95.3028 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 7.98 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) -137.8707 -DE/DX = 0.0 ! ! D9 D(3,1,4,7) 118.7897 -DE/DX = 0.0 ! ! D10 D(12,1,4,5) -95.3248 -DE/DX = 0.0 ! ! D11 D(12,1,4,6) 118.8245 -DE/DX = 0.0 ! ! D12 D(12,1,4,7) 15.4849 -DE/DX = 0.0 ! ! D13 D(2,1,12,10) 94.8149 -DE/DX = 0.0 ! ! D14 D(2,1,12,13) -142.9826 -DE/DX = 0.0 ! ! D15 D(2,1,12,14) -28.457 -DE/DX = 0.0 ! ! D16 D(3,1,12,10) -150.8528 -DE/DX = 0.0 ! ! D17 D(3,1,12,13) -28.6503 -DE/DX = 0.0 ! ! D18 D(3,1,12,14) 85.8753 -DE/DX = 0.0 ! ! D19 D(4,1,12,10) -29.8463 -DE/DX = 0.0 ! ! D20 D(4,1,12,13) 92.3561 -DE/DX = 0.0 ! ! D21 D(4,1,12,14) -153.1182 -DE/DX = 0.0 ! ! D22 D(1,3,13,12) -26.9459 -DE/DX = 0.0 ! ! D23 D(1,4,6,8) -105.7714 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) 106.9983 -DE/DX = 0.0 ! ! D25 D(7,4,6,8) 13.9276 -DE/DX = 0.0 ! ! D26 D(1,4,7,8) 92.351 -DE/DX = 0.0 ! ! D27 D(1,4,7,9) -153.1213 -DE/DX = 0.0 ! ! D28 D(1,4,7,15) -29.8506 -DE/DX = 0.0 ! ! D29 D(5,4,7,8) -142.9869 -DE/DX = 0.0 ! ! D30 D(5,4,7,9) -28.4591 -DE/DX = 0.0 ! ! D31 D(5,4,7,15) 94.8116 -DE/DX = 0.0 ! ! D32 D(6,4,7,8) -28.6676 -DE/DX = 0.0 ! ! D33 D(6,4,7,9) 85.8602 -DE/DX = 0.0 ! ! D34 D(6,4,7,15) -150.8692 -DE/DX = 0.0 ! ! D35 D(4,6,8,7) -26.9483 -DE/DX = 0.0 ! ! D36 D(4,7,8,6) 14.1164 -DE/DX = 0.0 ! ! D37 D(9,7,8,6) -90.7826 -DE/DX = 0.0 ! ! D38 D(15,7,8,6) 114.233 -DE/DX = 0.0 ! ! D39 D(4,7,15,10) 65.2588 -DE/DX = 0.0 ! ! D40 D(4,7,15,16) -92.5485 -DE/DX = 0.0 ! ! D41 D(8,7,15,10) -34.6236 -DE/DX = 0.0 ! ! D42 D(8,7,15,16) 167.5692 -DE/DX = 0.0 ! ! D43 D(9,7,15,10) 172.4348 -DE/DX = 0.0 ! ! D44 D(9,7,15,16) 14.6276 -DE/DX = 0.0 ! ! D45 D(11,10,12,1) -92.5589 -DE/DX = 0.0 ! ! D46 D(11,10,12,13) 167.6005 -DE/DX = 0.0 ! ! D47 D(11,10,12,14) 14.6061 -DE/DX = 0.0 ! ! D48 D(15,10,12,1) 65.2543 -DE/DX = 0.0 ! ! D49 D(15,10,12,13) -34.5863 -DE/DX = 0.0 ! ! D50 D(15,10,12,14) 172.4193 -DE/DX = 0.0 ! ! D51 D(11,10,15,7) 51.4327 -DE/DX = 0.0 ! ! D52 D(11,10,15,16) -150.5964 -DE/DX = 0.0 ! ! D53 D(12,10,15,7) -106.5448 -DE/DX = 0.0 ! ! D54 D(12,10,15,16) 51.4261 -DE/DX = 0.0 ! ! D55 D(1,12,13,3) 14.1091 -DE/DX = 0.0 ! ! D56 D(10,12,13,3) 114.1806 -DE/DX = 0.0 ! ! D57 D(14,12,13,3) -90.785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C6H10|CAB14|14-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.6477334714,1.3863037323,0.0333671081|H,1.11247 22968,1.6203360897,0.9841748784|H,1.1902192941,1.7513042134,-0.8325968 451|C,-0.7582090241,1.329485689,-0.0337664108|H,-1.2401378421,1.525162 7223,-0.9847253487|H,-1.3283487108,1.6505454438,0.8318575301|C,-1.6098 431686,-0.4959593143,0.1661807202|H,-1.7497911936,-0.4257418141,1.2418 275953|H,-2.5339263276,-0.3656835038,-0.3857253316|C,0.6458701729,-1.1 558153478,0.3756885716|H,0.6363597861,-1.3945742108,1.4364124127|C,1.6 444700763,-0.365157937,-0.1656974466|H,1.7782121178,-0.284020151,-1.24 13605672|H,2.55496749,-0.160450852,0.3861550463|C,-0.550949197,-1.2042 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 14:08:40 2016.