Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercise 1\optfre_mp6_hexe fix.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity ---------------------------------------------------- 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=2,140=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=1,135=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 -0.5261 0.97515 -0.01965 H -0.10975 0.3748 0.77867 H -0.78081 0.41343 -0.90951 C -0.46233 2.32743 -0.01698 H 0.01534 2.88121 0.78128 H -0.65631 2.91289 -0.90727 C -2.35854 3.16667 0.75167 C -2.51097 0.30926 0.74884 C -3.29086 1.06172 -0.06352 C -3.21503 2.50276 -0.06168 H -2.19462 4.23248 0.66353 H -2.45615 -0.76703 0.65598 H -3.88587 0.60245 -0.85338 H -3.758 3.02413 -0.85034 H -2.086 0.68162 1.67464 H -1.97992 2.75015 1.67914 Add virtual bond connecting atoms C7 and C4 Dist= 4.18D+00. Add virtual bond connecting atoms C8 and C1 Dist= 4.21D+00. Add virtual bond connecting atoms H15 and C1 Dist= 4.39D+00. Add virtual bond connecting atoms H15 and H2 Dist= 4.14D+00. Add virtual bond connecting atoms H16 and C4 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0822 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0827 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3538 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.2302 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3217 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.1915 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0826 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0831 calculate D2E/DX2 analytically ! ! R9 R(4,7) 2.2115 calculate D2E/DX2 analytically ! ! R10 R(4,16) 2.3149 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.355 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,16) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3544 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0817 calculate D2E/DX2 analytically ! ! R16 R(8,15) 1.0846 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.443 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.0903 calculate D2E/DX2 analytically ! ! R19 R(10,14) 1.0902 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1421 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.3145 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 85.5592 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 122.069 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 85.3499 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 112.0946 calculate D2E/DX2 analytically ! ! A7 A(4,1,8) 109.8462 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 99.0038 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 122.2219 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 121.9983 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 109.8378 calculate D2E/DX2 analytically ! ! A12 A(1,4,16) 98.7992 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.1183 calculate D2E/DX2 analytically ! ! A14 A(5,4,7) 85.8665 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 69.8544 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 85.8137 calculate D2E/DX2 analytically ! ! A17 A(6,4,16) 112.7162 calculate D2E/DX2 analytically ! ! A18 A(4,7,10) 98.4771 calculate D2E/DX2 analytically ! ! A19 A(4,7,11) 102.4516 calculate D2E/DX2 analytically ! ! A20 A(10,7,11) 121.9746 calculate D2E/DX2 analytically ! ! A21 A(10,7,16) 123.0692 calculate D2E/DX2 analytically ! ! A22 A(11,7,16) 113.2644 calculate D2E/DX2 analytically ! ! A23 A(1,8,9) 98.0431 calculate D2E/DX2 analytically ! ! A24 A(1,8,12) 102.8505 calculate D2E/DX2 analytically ! ! A25 A(9,8,12) 122.039 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 123.1522 calculate D2E/DX2 analytically ! ! A27 A(12,8,15) 113.2679 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 121.5862 calculate D2E/DX2 analytically ! ! A29 A(8,9,13) 120.9789 calculate D2E/DX2 analytically ! ! A30 A(10,9,13) 116.7588 calculate D2E/DX2 analytically ! ! A31 A(7,10,9) 121.5535 calculate D2E/DX2 analytically ! ! A32 A(7,10,14) 120.9791 calculate D2E/DX2 analytically ! ! A33 A(9,10,14) 116.7732 calculate D2E/DX2 analytically ! ! A34 A(2,15,8) 87.4947 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.4476 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 164.8891 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -97.4153 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -71.2283 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -164.8831 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -0.4416 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 97.254 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 123.4411 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,5) 97.969 calculate D2E/DX2 analytically ! ! D10 D(8,1,4,6) -97.5895 calculate D2E/DX2 analytically ! ! D11 D(8,1,4,7) 0.1061 calculate D2E/DX2 analytically ! ! D12 D(8,1,4,16) 26.2932 calculate D2E/DX2 analytically ! ! D13 D(15,1,4,5) 71.8403 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,6) -123.7183 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,7) -26.0227 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,16) 0.1644 calculate D2E/DX2 analytically ! ! D17 D(2,1,8,9) 174.7617 calculate D2E/DX2 analytically ! ! D18 D(2,1,8,12) -59.6635 calculate D2E/DX2 analytically ! ! D19 D(3,1,8,9) -70.5359 calculate D2E/DX2 analytically ! ! D20 D(3,1,8,12) 55.0388 calculate D2E/DX2 analytically ! ! D21 D(4,1,8,9) 51.9418 calculate D2E/DX2 analytically ! ! D22 D(4,1,8,12) 177.5166 calculate D2E/DX2 analytically ! ! D23 D(8,2,15,1) -53.0949 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -52.1846 calculate D2E/DX2 analytically ! ! D25 D(1,4,7,11) -177.7195 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,10) -175.0211 calculate D2E/DX2 analytically ! ! D27 D(5,4,7,11) 59.4439 calculate D2E/DX2 analytically ! ! D28 D(6,4,7,10) 70.3919 calculate D2E/DX2 analytically ! ! D29 D(6,4,7,11) -55.1431 calculate D2E/DX2 analytically ! ! D30 D(7,5,16,4) 53.0455 calculate D2E/DX2 analytically ! ! D31 D(4,7,10,9) 60.7765 calculate D2E/DX2 analytically ! ! D32 D(4,7,10,14) -109.3666 calculate D2E/DX2 analytically ! ! D33 D(11,7,10,9) 171.2654 calculate D2E/DX2 analytically ! ! D34 D(11,7,10,14) 1.1223 calculate D2E/DX2 analytically ! ! D35 D(16,7,10,9) -24.562 calculate D2E/DX2 analytically ! ! D36 D(16,7,10,14) 165.2948 calculate D2E/DX2 analytically ! ! D37 D(1,8,9,10) -60.3096 calculate D2E/DX2 analytically ! ! D38 D(1,8,9,13) 109.9614 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,10) -171.0055 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,13) -0.7346 calculate D2E/DX2 analytically ! ! D41 D(15,8,9,10) 24.1123 calculate D2E/DX2 analytically ! ! D42 D(15,8,9,13) -165.6167 calculate D2E/DX2 analytically ! ! D43 D(9,8,15,2) -116.6939 calculate D2E/DX2 analytically ! ! D44 D(12,8,15,2) 77.2312 calculate D2E/DX2 analytically ! ! D45 D(8,9,10,7) 0.1012 calculate D2E/DX2 analytically ! ! D46 D(8,9,10,14) 170.6393 calculate D2E/DX2 analytically ! ! D47 D(13,9,10,7) -170.5607 calculate D2E/DX2 analytically ! ! D48 D(13,9,10,14) -0.0226 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 -0.526104 0.975149 -0.019654 2 1 0 -0.109751 0.374795 0.778671 3 1 0 -0.780812 0.413431 -0.909511 4 6 0 -0.462326 2.327429 -0.016977 5 1 0 0.015343 2.881215 0.781279 6 1 0 -0.656310 2.912887 -0.907274 7 6 0 -2.358537 3.166667 0.751673 8 6 0 -2.510970 0.309259 0.748838 9 6 0 -3.290856 1.061719 -0.063524 10 6 0 -3.215026 2.502758 -0.061681 11 1 0 -2.194625 4.232478 0.663528 12 1 0 -2.456153 -0.767031 0.655976 13 1 0 -3.885868 0.602449 -0.853382 14 1 0 -3.758001 3.024132 -0.850340 15 1 0 -2.086000 0.681622 1.674641 16 1 0 -1.979919 2.750147 1.679138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082171 0.000000 3 H 1.082705 1.817078 0.000000 4 C 1.353786 2.137789 2.135752 0.000000 5 H 2.137228 2.509540 3.095576 1.082617 0.000000 6 H 2.135335 3.095650 2.502556 1.083061 1.817508 7 C 2.958971 3.585012 3.581767 2.211506 2.391165 8 C 2.230176 2.402299 2.398837 2.975974 3.605311 9 C 2.766455 3.361634 2.726957 3.099156 3.867197 10 C 3.092840 3.857091 3.318057 2.758640 3.359925 11 H 3.723022 4.386533 4.365597 2.663298 2.593017 12 H 2.686402 2.612359 2.578955 3.742177 4.408366 13 H 3.481670 4.120010 3.111310 3.923744 4.804617 14 H 3.915806 4.793995 3.960166 3.470067 4.113482 15 H 2.321652 2.191452 2.907453 2.864710 3.170480 16 H 2.854836 3.154467 3.687709 2.314861 2.191894 6 7 8 9 10 6 H 0.000000 7 C 2.390415 0.000000 8 C 3.600187 2.861472 0.000000 9 C 3.328599 2.442247 1.354381 0.000000 10 C 2.725850 1.354951 2.442145 1.443034 0.000000 11 H 2.564206 1.081938 3.936877 3.432789 2.135199 12 H 4.384630 3.936072 1.081679 2.135120 3.432556 13 H 3.971281 3.388828 2.131528 1.090342 2.165178 14 H 3.104207 2.131962 3.388656 2.165264 1.090246 15 H 3.699843 2.664881 1.084604 2.148806 2.757907 16 H 2.909974 1.084911 2.665597 2.757936 2.148753 11 12 13 14 15 11 H 0.000000 12 H 5.006350 0.000000 13 H 4.282339 2.489523 0.000000 14 H 2.489185 4.282139 2.425058 0.000000 15 H 3.693606 1.809223 3.104303 3.828638 0.000000 16 H 1.809659 3.693805 3.828695 3.104014 2.071248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475527 -0.745808 -0.253236 2 1 0 1.891880 -1.346161 0.545088 3 1 0 1.220819 -1.307525 -1.143094 4 6 0 1.539304 0.606472 -0.250559 5 1 0 2.016974 1.160258 0.547697 6 1 0 1.345320 1.191930 -1.140857 7 6 0 -0.356906 1.445710 0.518091 8 6 0 -0.509340 -1.411698 0.515256 9 6 0 -1.289225 -0.659238 -0.297106 10 6 0 -1.213395 0.781801 -0.295263 11 1 0 -0.192994 2.511521 0.429945 12 1 0 -0.454522 -2.487988 0.422394 13 1 0 -1.884238 -1.118508 -1.086964 14 1 0 -1.756371 1.303175 -1.083922 15 1 0 -0.084369 -1.039334 1.441059 16 1 0 0.021712 1.029190 1.445555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3265040 3.7450616 2.3893646 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5018102668 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) = 0.107050609493 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0051 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=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.24D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.13D-05 Max=6.17D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.17D-05 Max=1.19D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.45D-07 Max=3.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=6.24D-08 Max=6.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.29D-08 Max=1.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=8.71D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05826 -0.95861 -0.93398 -0.80526 -0.75249 Alpha occ. eigenvalues -- -0.66100 -0.62074 -0.58868 -0.53749 -0.51549 Alpha occ. eigenvalues -- -0.50826 -0.46072 -0.45433 -0.43920 -0.42906 Alpha occ. eigenvalues -- -0.33746 -0.33406 Alpha virt. eigenvalues -- 0.01633 0.03914 0.09158 0.17576 0.19501 Alpha virt. eigenvalues -- 0.20988 0.21571 0.21705 0.21991 0.22143 Alpha virt. eigenvalues -- 0.22892 0.23591 0.23741 0.23859 0.24650 Alpha virt. eigenvalues -- 0.24657 0.24897 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288971 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861532 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854382 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287185 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861530 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854492 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.283319 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.286187 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.138449 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.141338 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861564 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861329 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.863136 0.000000 0.000000 0.000000 14 H 0.000000 0.862939 0.000000 0.000000 15 H 0.000000 0.000000 0.846776 0.000000 16 H 0.000000 0.000000 0.000000 0.846871 Mulliken charges: 1 1 C -0.288971 2 H 0.138468 3 H 0.145618 4 C -0.287185 5 H 0.138470 6 H 0.145508 7 C -0.283319 8 C -0.286187 9 C -0.138449 10 C -0.141338 11 H 0.138436 12 H 0.138671 13 H 0.136864 14 H 0.137061 15 H 0.153224 16 H 0.153129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004885 4 C -0.003207 7 C 0.008245 8 C 0.005708 9 C -0.001585 10 C -0.004276 APT charges: 1 1 C -0.288971 2 H 0.138468 3 H 0.145618 4 C -0.287185 5 H 0.138470 6 H 0.145508 7 C -0.283319 8 C -0.286187 9 C -0.138449 10 C -0.141338 11 H 0.138436 12 H 0.138671 13 H 0.136864 14 H 0.137061 15 H 0.153224 16 H 0.153129 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004885 4 C -0.003207 7 C 0.008245 8 C 0.005708 9 C -0.001585 10 C -0.004276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2868 Y= -0.0022 Z= 0.1263 Tot= 0.3134 N-N= 1.435018102668D+02 E-N=-2.449775500295D+02 KE=-2.102179915379D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.038 0.813 56.404 12.941 -0.674 26.157 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 0.018636920 0.006264891 -0.007204807 2 1 0.000002740 0.000005339 -0.000006078 3 1 0.000008666 -0.000004611 -0.000005530 4 6 0.018886398 -0.008350432 -0.007641520 5 1 -0.000021404 -0.000005408 -0.000018644 6 1 -0.000024069 -0.000003790 0.000005074 7 6 -0.018826192 0.008315060 0.007635040 8 6 -0.018633628 -0.006243609 0.007219591 9 6 -0.000011319 0.000012646 -0.000000433 10 6 0.000002467 0.000012994 -0.000010123 11 1 0.000011765 0.000008804 -0.000006910 12 1 0.000004199 -0.000008586 0.000006606 13 1 0.000001393 0.000000260 -0.000004406 14 1 -0.000003496 0.000000108 0.000007345 15 1 -0.000000436 -0.000011358 -0.000004593 16 1 -0.000034006 0.000007693 0.000029389 ------------------------------------------------------------------- Cartesian Forces: Max 0.018886398 RMS 0.006197266 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017805352 RMS 0.002652947 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 --- -0.01099 0.00159 0.00577 0.00822 0.01041 Eigenvalues --- 0.01136 0.01293 0.01483 0.01569 0.01853 Eigenvalues --- 0.02086 0.02231 0.02535 0.02608 0.03043 Eigenvalues --- 0.03223 0.03974 0.04294 0.04547 0.04857 Eigenvalues --- 0.05649 0.06002 0.06400 0.07187 0.09050 Eigenvalues --- 0.10756 0.10975 0.12109 0.21845 0.22693 Eigenvalues --- 0.25059 0.26075 0.26431 0.27090 0.27243 Eigenvalues --- 0.27351 0.27681 0.27921 0.40304 0.61000 Eigenvalues --- 0.62441 0.70345 Eigenvectors required to have negative eigenvalues: R9 R4 D35 D41 D2 1 -0.51183 -0.47946 -0.24741 0.22112 -0.19081 D36 D5 D42 A34 D43 1 -0.18919 0.18740 0.16735 -0.15527 -0.14620 RFO step: Lambda0=1.648455473D-02 Lambda=-4.69258964D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.02717418 RMS(Int)= 0.00150701 Iteration 2 RMS(Cart)= 0.00114624 RMS(Int)= 0.00089408 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00089408 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04501 -0.00120 0.00000 0.00014 0.00021 2.04521 R2 2.04602 0.00000 0.00000 0.00116 0.00116 2.04717 R3 2.55828 -0.00107 0.00000 0.02457 0.02429 2.58257 R4 4.21442 0.01527 0.00000 -0.16182 -0.16200 4.05242 R5 4.38729 0.00398 0.00000 -0.01695 -0.01698 4.37031 R6 4.14124 0.00192 0.00000 0.06481 0.06459 4.20584 R7 2.04585 -0.00002 0.00000 0.00075 0.00072 2.04657 R8 2.04669 0.00000 0.00000 0.00097 0.00097 2.04766 R9 4.17914 0.01781 0.00000 -0.14703 -0.14684 4.03230 R10 4.37445 0.00384 0.00000 -0.00856 -0.00894 4.36552 R11 2.56049 0.00040 0.00000 0.02047 0.02061 2.58110 R12 2.04457 0.00001 0.00000 0.00158 0.00158 2.04615 R13 2.05018 -0.00078 0.00000 -0.00018 0.00019 2.05038 R14 2.55941 0.00072 0.00000 0.02069 0.02083 2.58024 R15 2.04408 0.00001 0.00000 0.00143 0.00143 2.04550 R16 2.04960 0.00009 0.00000 0.00013 0.00064 2.05025 R17 2.72694 0.00106 0.00000 -0.02849 -0.02821 2.69873 R18 2.06045 0.00000 0.00000 -0.00108 -0.00108 2.05936 R19 2.06027 0.00000 0.00000 -0.00110 -0.00110 2.05917 A1 1.99215 -0.00002 0.00000 0.00089 -0.00290 1.98926 A2 2.13479 0.00087 0.00000 -0.01096 -0.01188 2.12291 A3 1.49329 -0.00080 0.00000 0.04530 0.04562 1.53891 A4 2.13051 -0.00070 0.00000 -0.01624 -0.01844 2.11207 A5 1.48964 0.00074 0.00000 0.06355 0.06455 1.55419 A6 1.95642 -0.00022 0.00000 0.06941 0.06931 2.02573 A7 1.91718 -0.00053 0.00000 0.00235 0.00197 1.91915 A8 1.72794 0.00060 0.00000 -0.00049 0.00029 1.72824 A9 2.13318 0.00053 0.00000 -0.01287 -0.01404 2.11913 A10 2.12927 -0.00064 0.00000 -0.01662 -0.01900 2.11027 A11 1.91703 -0.00152 0.00000 0.00173 0.00148 1.91852 A12 1.72437 0.00004 0.00000 -0.00118 -0.00029 1.72408 A13 1.99174 0.00018 0.00000 0.00031 -0.00370 1.98804 A14 1.49865 0.00041 0.00000 0.04826 0.04858 1.54724 A15 1.21919 0.00033 0.00000 0.04326 0.04318 1.26237 A16 1.49773 0.00104 0.00000 0.06644 0.06745 1.56518 A17 1.96727 -0.00025 0.00000 0.07092 0.07089 2.03816 A18 1.71875 0.00335 0.00000 0.03477 0.03503 1.75378 A19 1.78812 -0.00031 0.00000 -0.01589 -0.01597 1.77214 A20 2.12886 -0.00007 0.00000 -0.01155 -0.01182 2.11704 A21 2.14796 0.00130 0.00000 -0.00628 -0.00883 2.13913 A22 1.97684 -0.00057 0.00000 -0.00337 -0.00449 1.97235 A23 1.71117 0.00336 0.00000 0.03931 0.03979 1.75096 A24 1.79508 -0.00018 0.00000 -0.01908 -0.01942 1.77566 A25 2.12998 -0.00023 0.00000 -0.01244 -0.01273 2.11725 A26 2.14941 0.00087 0.00000 -0.00858 -0.01165 2.13776 A27 1.97690 -0.00030 0.00000 -0.00023 -0.00123 1.97566 A28 2.12208 0.00026 0.00000 -0.01318 -0.01385 2.10823 A29 2.11148 -0.00013 0.00000 -0.00661 -0.00647 2.10501 A30 2.03783 -0.00004 0.00000 0.01554 0.01569 2.05351 A31 2.12151 -0.00006 0.00000 -0.01307 -0.01374 2.10777 A32 2.11148 0.00001 0.00000 -0.00675 -0.00659 2.10489 A33 2.03808 0.00012 0.00000 0.01559 0.01575 2.05382 A34 1.52707 0.00531 0.00000 -0.06246 -0.06177 1.46530 D1 0.00781 0.00051 0.00000 0.00584 0.00578 0.01359 D2 2.87786 0.00080 0.00000 -0.12815 -0.12752 2.75034 D3 -1.70022 0.00079 0.00000 -0.05060 -0.05022 -1.75044 D4 -1.24317 0.00011 0.00000 -0.04520 -0.04525 -1.28842 D5 -2.87775 -0.00022 0.00000 0.13436 0.13370 -2.74406 D6 -0.00771 0.00008 0.00000 0.00037 0.00040 -0.00731 D7 1.69740 0.00007 0.00000 0.07791 0.07770 1.77510 D8 2.15445 -0.00061 0.00000 0.08331 0.08267 2.23712 D9 1.70988 -0.00048 0.00000 0.05986 0.05944 1.76932 D10 -1.70326 -0.00018 0.00000 -0.07413 -0.07386 -1.77712 D11 0.00185 -0.00020 0.00000 0.00342 0.00344 0.00530 D12 0.45890 -0.00087 0.00000 0.00882 0.00841 0.46731 D13 1.25385 -0.00001 0.00000 0.05261 0.05267 1.30652 D14 -2.15929 0.00028 0.00000 -0.08138 -0.08063 -2.23992 D15 -0.45418 0.00027 0.00000 -0.00383 -0.00332 -0.45750 D16 0.00287 -0.00041 0.00000 0.00157 0.00165 0.00451 D17 3.05017 -0.00092 0.00000 -0.00411 -0.00405 3.04612 D18 -1.04132 0.00005 0.00000 -0.00897 -0.00949 -1.05081 D19 -1.23108 -0.00093 0.00000 -0.01670 -0.01586 -1.24694 D20 0.96061 0.00004 0.00000 -0.02155 -0.02130 0.93931 D21 0.90656 -0.00148 0.00000 -0.00988 -0.00966 0.89690 D22 3.09825 -0.00051 0.00000 -0.01474 -0.01510 3.08315 D23 -0.92668 -0.00137 0.00000 0.03916 0.04087 -0.88581 D24 -0.91079 0.00162 0.00000 0.00384 0.00379 -0.90700 D25 -3.10179 0.00054 0.00000 0.00859 0.00898 -3.09281 D26 -3.05470 0.00112 0.00000 -0.00107 -0.00076 -3.05545 D27 1.03749 0.00004 0.00000 0.00367 0.00443 1.04193 D28 1.22857 0.00111 0.00000 0.01160 0.01085 1.23942 D29 -0.96243 0.00002 0.00000 0.01635 0.01604 -0.94639 D30 0.92582 0.00095 0.00000 -0.03851 -0.04012 0.88570 D31 1.06075 -0.00161 0.00000 -0.02563 -0.02514 1.03561 D32 -1.90881 -0.00214 0.00000 0.00264 0.00274 -1.90606 D33 2.98915 0.00040 0.00000 -0.02480 -0.02461 2.96454 D34 0.01959 -0.00013 0.00000 0.00347 0.00328 0.02287 D35 -0.42869 0.00333 0.00000 -0.12258 -0.12209 -0.55078 D36 2.88494 0.00281 0.00000 -0.09432 -0.09421 2.79073 D37 -1.05260 0.00114 0.00000 0.02448 0.02390 -1.02870 D38 1.91919 0.00177 0.00000 -0.00437 -0.00460 1.91459 D39 -2.98461 -0.00097 0.00000 0.02459 0.02454 -2.96007 D40 -0.01282 -0.00034 0.00000 -0.00426 -0.00396 -0.01678 D41 0.42084 -0.00254 0.00000 0.12698 0.12656 0.54740 D42 -2.89056 -0.00192 0.00000 0.09813 0.09806 -2.79250 D43 -2.03669 0.00020 0.00000 -0.08752 -0.08712 -2.12381 D44 1.34794 -0.00124 0.00000 0.00836 0.00885 1.35679 D45 0.00177 0.00009 0.00000 -0.00135 -0.00137 0.00040 D46 2.97822 0.00058 0.00000 -0.03045 -0.03046 2.94775 D47 -2.97685 -0.00050 0.00000 0.02826 0.02827 -2.94858 D48 -0.00039 -0.00001 0.00000 -0.00084 -0.00083 -0.00122 Item Value Threshold Converged? Maximum Force 0.017805 0.000450 NO RMS Force 0.002653 0.000300 NO Maximum Displacement 0.092943 0.001800 NO RMS Displacement 0.027361 0.001200 NO Predicted change in Energy= 6.229745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567139 0.969305 -0.000314 2 1 0 -0.107736 0.379355 0.782142 3 1 0 -0.752558 0.419307 -0.915025 4 6 0 -0.502815 2.334429 -0.000262 5 1 0 0.021935 2.874831 0.777869 6 1 0 -0.629281 2.897656 -0.917277 7 6 0 -2.331918 3.148497 0.737834 8 6 0 -2.477681 0.326477 0.731303 9 6 0 -3.305493 1.070701 -0.059387 10 6 0 -3.232251 2.496924 -0.056158 11 1 0 -2.154285 4.211327 0.631823 12 1 0 -2.406969 -0.747644 0.617621 13 1 0 -3.904375 0.596692 -0.836723 14 1 0 -3.778139 3.033489 -0.831705 15 1 0 -2.116763 0.679252 1.691714 16 1 0 -2.010447 2.758506 1.697947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082280 0.000000 3 H 1.083316 1.815976 0.000000 4 C 1.366638 2.142558 2.137020 0.000000 5 H 2.140936 2.498846 3.081449 1.082998 0.000000 6 H 2.136169 3.082511 2.481414 1.083575 1.816073 7 C 2.899687 3.552055 3.560169 2.133802 2.370046 8 C 2.144449 2.371080 2.386433 2.909837 3.569924 9 C 2.740867 3.378132 2.770182 3.074980 3.876552 10 C 3.072386 3.866450 3.347092 2.734839 3.380553 11 H 3.664605 4.346834 4.328625 2.578688 2.558024 12 H 2.591280 2.565866 2.539263 3.675154 4.364354 13 H 3.460573 4.133089 3.157776 3.910244 4.817960 14 H 3.906736 4.808408 3.999379 3.450758 4.129948 15 H 2.312666 2.225634 2.953594 2.864825 3.198392 16 H 2.858053 3.181095 3.725824 2.310132 2.233977 6 7 8 9 10 6 H 0.000000 7 C 2.387736 0.000000 8 C 3.570064 2.825789 0.000000 9 C 3.351992 2.429125 1.365405 0.000000 10 C 2.770842 1.365859 2.429055 1.428106 0.000000 11 H 2.539897 1.082773 3.899556 3.415638 2.138809 12 H 4.336393 3.898718 1.082433 2.138239 3.415009 13 H 4.003394 3.385788 2.137095 1.089769 2.161461 14 H 3.152948 2.137344 3.385572 2.161575 1.089665 15 H 3.733732 2.655814 1.084944 2.152363 2.757408 16 H 2.960807 1.085013 2.658472 2.759357 2.153628 11 12 13 14 15 11 H 0.000000 12 H 4.965425 0.000000 13 H 4.276100 2.482857 0.000000 14 H 2.483167 4.275233 2.440070 0.000000 15 H 3.687862 1.809401 3.097639 3.830176 0.000000 16 H 1.807761 3.690179 3.832096 3.098305 2.081979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452512 -0.723022 -0.250779 2 1 0 1.932252 -1.302958 0.526945 3 1 0 1.268224 -1.277388 -1.163078 4 6 0 1.489293 0.643120 -0.252237 5 1 0 2.011524 1.194620 0.519779 6 1 0 1.341469 1.202940 -1.168143 7 6 0 -0.347666 1.420753 0.505376 8 6 0 -0.436559 -1.403636 0.502108 9 6 0 -1.287811 -0.676891 -0.279904 10 6 0 -1.243312 0.750521 -0.278319 11 1 0 -0.192671 2.486861 0.396798 12 1 0 -0.345451 -2.476206 0.388291 13 1 0 -1.885484 -1.163505 -1.050351 14 1 0 -1.808363 1.275345 -1.048154 15 1 0 -0.072339 -1.042879 1.458299 16 1 0 -0.007909 1.038099 1.462139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4049005 3.8293091 2.4337015 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9765132936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercise 1\optfre_mp6_hexe fix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000224 -0.005626 -0.010113 Ang= 1.33 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) = 0.112538523345 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009592431 -0.001308181 -0.004367149 2 1 -0.000199952 -0.000145807 0.000547962 3 1 -0.001012691 -0.000409210 0.000105646 4 6 0.010790949 0.000010651 -0.004467608 5 1 -0.000665858 0.000293901 0.000565611 6 1 -0.001218743 0.000580824 0.000212997 7 6 -0.006702508 0.007107850 0.005960481 8 6 -0.007443273 -0.006081457 0.005929006 9 6 -0.000896167 0.005303626 -0.002850201 10 6 -0.001362844 -0.005152913 -0.002716542 11 1 -0.000215254 0.000165364 0.000057896 12 1 -0.000138772 -0.000170827 0.000188252 13 1 -0.000258554 0.000167903 0.000067705 14 1 -0.000326360 -0.000133123 0.000107358 15 1 0.000100508 0.000286766 0.000326572 16 1 -0.000042913 -0.000515367 0.000332013 ------------------------------------------------------------------- Cartesian Forces: Max 0.010790949 RMS 0.003493492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007838180 RMS 0.001441553 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 --- -0.02837 0.00159 0.00583 0.00821 0.01048 Eigenvalues --- 0.01149 0.01304 0.01486 0.01568 0.01854 Eigenvalues --- 0.02084 0.02224 0.02598 0.02623 0.03041 Eigenvalues --- 0.03224 0.03972 0.04346 0.04590 0.04892 Eigenvalues --- 0.05645 0.06071 0.06383 0.07160 0.09084 Eigenvalues --- 0.10749 0.10968 0.12103 0.21819 0.22674 Eigenvalues --- 0.25045 0.26074 0.26429 0.27087 0.27241 Eigenvalues --- 0.27347 0.27680 0.27920 0.40114 0.60990 Eigenvalues --- 0.62428 0.70010 Eigenvectors required to have negative eigenvalues: R9 R4 D35 D41 D36 1 0.53028 0.49517 0.23702 -0.20801 0.19479 D2 D5 D42 A34 D43 1 0.17565 -0.17184 -0.16949 0.16328 0.12919 RFO step: Lambda0=3.144458299D-03 Lambda=-7.74926139D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02082271 RMS(Int)= 0.00090253 Iteration 2 RMS(Cart)= 0.00066182 RMS(Int)= 0.00051154 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00051154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04521 0.00000 0.00000 0.00139 0.00133 2.04655 R2 2.04717 0.00029 0.00000 0.00051 0.00051 2.04768 R3 2.58257 0.00449 0.00000 0.03411 0.03407 2.61664 R4 4.05242 0.00674 0.00000 -0.13319 -0.13312 3.91930 R5 4.37031 0.00218 0.00000 0.02740 0.02684 4.39714 R6 4.20584 0.00104 0.00000 0.10582 0.10595 4.31178 R7 2.04657 0.00024 0.00000 0.00099 0.00099 2.04756 R8 2.04766 0.00026 0.00000 0.00050 0.00050 2.04816 R9 4.03230 0.00784 0.00000 -0.12246 -0.12234 3.90996 R10 4.36552 0.00227 0.00000 0.02433 0.02388 4.38939 R11 2.58110 0.00405 0.00000 0.03007 0.03008 2.61118 R12 2.04615 0.00012 0.00000 0.00009 0.00009 2.04623 R13 2.05038 -0.00015 0.00000 0.00164 0.00235 2.05272 R14 2.58024 0.00422 0.00000 0.03017 0.03021 2.61045 R15 2.04550 0.00014 0.00000 0.00046 0.00046 2.04597 R16 2.05025 0.00013 0.00000 0.00100 0.00187 2.05212 R17 2.69873 -0.00212 0.00000 -0.04126 -0.04122 2.65751 R18 2.05936 0.00002 0.00000 -0.00030 -0.00030 2.05906 R19 2.05917 0.00002 0.00000 -0.00022 -0.00022 2.05895 A1 1.98926 -0.00009 0.00000 -0.00041 -0.00235 1.98691 A2 2.12291 0.00052 0.00000 -0.01721 -0.01789 2.10502 A3 1.53891 -0.00044 0.00000 0.04108 0.04105 1.57997 A4 2.11207 -0.00012 0.00000 -0.01105 -0.01213 2.09993 A5 1.55419 0.00003 0.00000 0.04066 0.04144 1.59562 A6 2.02573 -0.00037 0.00000 0.04146 0.04102 2.06676 A7 1.91915 -0.00045 0.00000 -0.00003 -0.00010 1.91905 A8 1.72824 0.00010 0.00000 -0.00405 -0.00337 1.72486 A9 2.11913 0.00042 0.00000 -0.01527 -0.01580 2.10333 A10 2.11027 -0.00007 0.00000 -0.01052 -0.01141 2.09886 A11 1.91852 -0.00075 0.00000 0.00370 0.00365 1.92216 A12 1.72408 -0.00010 0.00000 -0.00098 -0.00046 1.72362 A13 1.98804 -0.00005 0.00000 -0.00010 -0.00140 1.98663 A14 1.54724 -0.00002 0.00000 0.03250 0.03243 1.57967 A15 1.26237 -0.00003 0.00000 0.03243 0.03280 1.29516 A16 1.56518 0.00002 0.00000 0.03366 0.03432 1.59951 A17 2.03816 -0.00047 0.00000 0.03471 0.03436 2.07251 A18 1.75378 0.00063 0.00000 -0.00061 -0.00063 1.75315 A19 1.77214 0.00020 0.00000 0.00509 0.00507 1.77722 A20 2.11704 0.00023 0.00000 -0.01214 -0.01254 2.10450 A21 2.13913 0.00039 0.00000 -0.01525 -0.01646 2.12267 A22 1.97235 -0.00011 0.00000 0.00254 0.00109 1.97344 A23 1.75096 0.00071 0.00000 0.00216 0.00215 1.75311 A24 1.77566 0.00012 0.00000 -0.00186 -0.00199 1.77367 A25 2.11725 0.00017 0.00000 -0.01220 -0.01263 2.10462 A26 2.13776 0.00037 0.00000 -0.01375 -0.01524 2.12252 A27 1.97566 -0.00018 0.00000 0.00074 -0.00061 1.97505 A28 2.10823 0.00064 0.00000 -0.00663 -0.00674 2.10150 A29 2.10501 -0.00010 0.00000 -0.00958 -0.00953 2.09548 A30 2.05351 -0.00041 0.00000 0.01596 0.01602 2.06953 A31 2.10777 0.00062 0.00000 -0.00633 -0.00647 2.10130 A32 2.10489 -0.00008 0.00000 -0.00961 -0.00955 2.09534 A33 2.05382 -0.00040 0.00000 0.01591 0.01598 2.06981 A34 1.46530 0.00220 0.00000 -0.07136 -0.07095 1.39435 D1 0.01359 0.00018 0.00000 -0.00735 -0.00732 0.00626 D2 2.75034 0.00105 0.00000 -0.08369 -0.08336 2.66698 D3 -1.75044 0.00053 0.00000 -0.04371 -0.04309 -1.79353 D4 -1.28842 0.00028 0.00000 -0.04490 -0.04521 -1.33363 D5 -2.74406 -0.00076 0.00000 0.08251 0.08218 -2.66188 D6 -0.00731 0.00010 0.00000 0.00617 0.00614 -0.00117 D7 1.77510 -0.00042 0.00000 0.04615 0.04641 1.82151 D8 2.23712 -0.00066 0.00000 0.04496 0.04429 2.28141 D9 1.76932 -0.00043 0.00000 0.03648 0.03584 1.80516 D10 -1.77712 0.00043 0.00000 -0.03985 -0.04019 -1.81731 D11 0.00530 -0.00009 0.00000 0.00012 0.00007 0.00536 D12 0.46731 -0.00034 0.00000 -0.00107 -0.00205 0.46526 D13 1.30652 -0.00028 0.00000 0.03772 0.03813 1.34465 D14 -2.23992 0.00059 0.00000 -0.03862 -0.03790 -2.27782 D15 -0.45750 0.00006 0.00000 0.00136 0.00236 -0.45514 D16 0.00451 -0.00018 0.00000 0.00017 0.00025 0.00476 D17 3.04612 -0.00049 0.00000 0.00527 0.00518 3.05130 D18 -1.05081 0.00002 0.00000 -0.00784 -0.00843 -1.05925 D19 -1.24694 -0.00057 0.00000 0.00180 0.00237 -1.24457 D20 0.93931 -0.00007 0.00000 -0.01131 -0.01125 0.92807 D21 0.89690 -0.00078 0.00000 0.00694 0.00716 0.90406 D22 3.08315 -0.00028 0.00000 -0.00617 -0.00646 3.07669 D23 -0.88581 -0.00056 0.00000 0.03786 0.03814 -0.84768 D24 -0.90700 0.00090 0.00000 -0.00557 -0.00571 -0.91272 D25 -3.09281 0.00034 0.00000 0.00596 0.00627 -3.08653 D26 -3.05545 0.00061 0.00000 -0.00335 -0.00329 -3.05874 D27 1.04193 0.00005 0.00000 0.00818 0.00870 1.05063 D28 1.23942 0.00067 0.00000 -0.00176 -0.00209 1.23733 D29 -0.94639 0.00011 0.00000 0.00977 0.00990 -0.93649 D30 0.88570 0.00054 0.00000 -0.03234 -0.03249 0.85321 D31 1.03561 -0.00022 0.00000 -0.00291 -0.00281 1.03280 D32 -1.90606 -0.00101 0.00000 -0.00449 -0.00444 -1.91050 D33 2.96454 0.00057 0.00000 -0.00218 -0.00226 2.96228 D34 0.02287 -0.00022 0.00000 -0.00376 -0.00389 0.01898 D35 -0.55078 0.00223 0.00000 -0.08360 -0.08344 -0.63422 D36 2.79073 0.00144 0.00000 -0.08517 -0.08507 2.70566 D37 -1.02870 0.00002 0.00000 -0.00430 -0.00451 -1.03321 D38 1.91459 0.00079 0.00000 -0.00405 -0.00420 1.91038 D39 -2.96007 -0.00072 0.00000 0.00163 0.00173 -2.95833 D40 -0.01678 0.00005 0.00000 0.00188 0.00204 -0.01474 D41 0.54740 -0.00189 0.00000 0.08630 0.08619 0.63359 D42 -2.79250 -0.00112 0.00000 0.08655 0.08650 -2.70600 D43 -2.12381 0.00081 0.00000 -0.04643 -0.04639 -2.17020 D44 1.35679 -0.00033 0.00000 0.03422 0.03438 1.39117 D45 0.00040 -0.00001 0.00000 0.00226 0.00224 0.00264 D46 2.94775 0.00079 0.00000 0.00103 0.00104 2.94880 D47 -2.94858 -0.00078 0.00000 0.00475 0.00472 -2.94386 D48 -0.00122 0.00002 0.00000 0.00352 0.00352 0.00230 Item Value Threshold Converged? Maximum Force 0.007838 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.072859 0.001800 NO RMS Displacement 0.020819 0.001200 NO Predicted change in Energy= 1.331241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605695 0.959114 0.005021 2 1 0 -0.099025 0.383295 0.769598 3 1 0 -0.757876 0.418516 -0.921667 4 6 0 -0.540360 2.342239 0.004730 5 1 0 0.023863 2.866482 0.766858 6 1 0 -0.639991 2.893462 -0.923135 7 6 0 -2.304191 3.138634 0.736625 8 6 0 -2.446771 0.337668 0.730099 9 6 0 -3.294224 1.082546 -0.066909 10 6 0 -3.223960 2.487076 -0.062625 11 1 0 -2.131465 4.201602 0.623647 12 1 0 -2.378027 -0.735955 0.608438 13 1 0 -3.891230 0.592930 -0.835744 14 1 0 -3.770517 3.038814 -0.826808 15 1 0 -2.152936 0.675092 1.719572 16 1 0 -2.043510 2.767589 1.723702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082987 0.000000 3 H 1.083585 1.815407 0.000000 4 C 1.384667 2.148781 2.146214 0.000000 5 H 2.148206 2.486227 3.074861 1.083521 0.000000 6 H 2.145775 3.075537 2.477752 1.083839 1.815904 7 C 2.858398 3.529269 3.541196 2.069062 2.344103 8 C 2.074004 2.348521 2.363733 2.859872 3.535574 9 C 2.692322 3.376091 2.757646 3.029146 3.858406 10 C 3.032253 3.857941 3.331436 2.688349 3.373477 11 H 3.636537 4.328000 4.311205 2.524264 2.539389 12 H 2.525576 2.544119 2.509764 3.635487 4.332635 13 H 3.411117 4.123334 3.139381 3.872313 4.802638 14 H 3.877266 4.804181 3.993867 3.407432 4.119077 15 H 2.326867 2.281698 2.998028 2.884522 3.232384 16 H 2.879541 3.221210 3.764170 2.322767 2.280211 6 7 8 9 10 6 H 0.000000 7 C 2.363149 0.000000 8 C 3.539734 2.804601 0.000000 9 C 3.325281 2.419366 1.381392 0.000000 10 C 2.753638 1.381775 2.419171 1.406293 0.000000 11 H 2.515604 1.082820 3.878239 3.399616 2.145720 12 H 4.305712 3.877412 1.082679 2.145334 3.399096 13 H 3.983797 3.386982 2.145574 1.089608 2.151918 14 H 3.135379 2.145786 3.387102 2.152043 1.089549 15 H 3.767502 2.656709 1.085933 2.158720 2.758007 16 H 2.998575 1.086255 2.656009 2.758613 2.159424 11 12 13 14 15 11 H 0.000000 12 H 4.943733 0.000000 13 H 4.271898 2.478181 0.000000 14 H 2.478384 4.271750 2.448878 0.000000 15 H 3.692937 1.810066 3.091611 3.832467 0.000000 16 H 1.809489 3.691956 3.833272 3.092122 2.095360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432090 -0.694994 -0.253235 2 1 0 1.978966 -1.244542 0.502929 3 1 0 1.289711 -1.243981 -1.176544 4 6 0 1.431301 0.689669 -0.256117 5 1 0 1.983093 1.241671 0.495440 6 1 0 1.289256 1.233764 -1.182665 7 6 0 -0.355472 1.402367 0.505801 8 6 0 -0.364254 -1.402220 0.504704 9 6 0 -1.260113 -0.700128 -0.278080 10 6 0 -1.256921 0.706160 -0.276496 11 1 0 -0.235695 2.472152 0.388699 12 1 0 -0.246470 -2.471566 0.382975 13 1 0 -1.846415 -1.219120 -1.035803 14 1 0 -1.842477 1.229752 -1.031541 15 1 0 -0.069607 -1.049298 1.488513 16 1 0 -0.060152 1.046041 1.488536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4325780 3.9404396 2.4909538 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 144.4486086920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercise 1\optfre_mp6_hexe fix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.000408 -0.003530 -0.013596 Ang= 1.61 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) = 0.111882493850 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0053 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 -0.011030518 -0.014827795 0.004141960 2 1 0.001438047 -0.000023309 -0.000033490 3 1 0.000792974 -0.000033711 -0.000809191 4 6 -0.008880695 0.015963185 0.004174636 5 1 0.001339109 -0.000127862 -0.000153266 6 1 0.000766089 -0.000034603 -0.000738500 7 6 0.016576303 0.000719191 0.001423986 8 6 0.016578095 -0.002570366 0.001330986 9 6 -0.005821877 0.011615863 -0.006431440 10 6 -0.006872418 -0.010848771 -0.006370220 11 1 -0.000461090 0.000383040 0.000335823 12 1 -0.000575772 -0.000401769 0.000464047 13 1 -0.000758800 -0.000022209 0.000534932 14 1 -0.000731861 0.000093742 0.000515260 15 1 -0.001106674 -0.000096072 0.000821352 16 1 -0.001250911 0.000211447 0.000793124 ------------------------------------------------------------------- Cartesian Forces: Max 0.016578095 RMS 0.005950056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012138845 RMS 0.002360875 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 --- -0.07987 0.00163 0.00689 0.00828 0.01062 Eigenvalues --- 0.01224 0.01365 0.01493 0.01592 0.01863 Eigenvalues --- 0.02083 0.02232 0.02594 0.02766 0.03088 Eigenvalues --- 0.03208 0.03974 0.04375 0.04638 0.04960 Eigenvalues --- 0.05633 0.06186 0.06358 0.07113 0.09107 Eigenvalues --- 0.10741 0.10968 0.12093 0.21737 0.22613 Eigenvalues --- 0.25008 0.26070 0.26424 0.27078 0.27236 Eigenvalues --- 0.27333 0.27678 0.27913 0.39526 0.60977 Eigenvalues --- 0.62388 0.68720 Eigenvectors required to have negative eigenvalues: R9 R4 D35 D36 D41 1 0.54666 0.50874 0.21885 0.19955 -0.18781 A34 D42 D2 D5 R17 1 0.17652 -0.17032 0.14873 -0.14204 0.13605 RFO step: Lambda0=3.042999946D-03 Lambda=-8.53918693D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01381121 RMS(Int)= 0.00026255 Iteration 2 RMS(Cart)= 0.00020727 RMS(Int)= 0.00014885 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04655 0.00106 0.00000 -0.00011 -0.00014 2.04641 R2 2.04768 0.00060 0.00000 -0.00049 -0.00049 2.04719 R3 2.61664 0.01214 0.00000 -0.00662 -0.00665 2.60999 R4 3.91930 -0.00714 0.00000 0.08833 0.08838 4.00768 R5 4.39714 -0.00184 0.00000 0.01495 0.01488 4.41202 R6 4.31178 -0.00018 0.00000 -0.00932 -0.00937 4.30241 R7 2.04756 0.00051 0.00000 -0.00093 -0.00094 2.04662 R8 2.04816 0.00054 0.00000 -0.00068 -0.00068 2.04748 R9 3.90996 -0.00792 0.00000 0.09010 0.09016 4.00012 R10 4.38939 -0.00112 0.00000 0.01893 0.01879 4.40819 R11 2.61118 0.01066 0.00000 -0.00469 -0.00470 2.60647 R12 2.04623 0.00027 0.00000 -0.00150 -0.00150 2.04473 R13 2.05272 0.00073 0.00000 -0.00122 -0.00109 2.05164 R14 2.61045 0.01072 0.00000 -0.00465 -0.00461 2.60584 R15 2.04597 0.00031 0.00000 -0.00138 -0.00138 2.04459 R16 2.05212 0.00053 0.00000 -0.00091 -0.00073 2.05139 R17 2.65751 -0.00576 0.00000 0.00886 0.00889 2.66640 R18 2.05906 0.00005 0.00000 0.00047 0.00047 2.05953 R19 2.05895 0.00005 0.00000 0.00051 0.00051 2.05946 A1 1.98691 0.00014 0.00000 0.00638 0.00584 1.99276 A2 2.10502 -0.00044 0.00000 0.00532 0.00519 2.11021 A3 1.57997 0.00070 0.00000 -0.01540 -0.01537 1.56460 A4 2.09993 -0.00002 0.00000 0.00720 0.00687 2.10680 A5 1.59562 0.00015 0.00000 -0.02650 -0.02632 1.56930 A6 2.06676 0.00060 0.00000 -0.02734 -0.02747 2.03928 A7 1.91905 -0.00007 0.00000 -0.00074 -0.00078 1.91828 A8 1.72486 -0.00052 0.00000 -0.00190 -0.00170 1.72316 A9 2.10333 -0.00022 0.00000 0.00647 0.00630 2.10962 A10 2.09886 -0.00003 0.00000 0.00801 0.00758 2.10643 A11 1.92216 0.00002 0.00000 -0.00370 -0.00370 1.91846 A12 1.72362 -0.00057 0.00000 -0.00217 -0.00198 1.72164 A13 1.98663 0.00001 0.00000 0.00634 0.00577 1.99240 A14 1.57967 0.00040 0.00000 -0.01396 -0.01395 1.56572 A15 1.29516 0.00055 0.00000 -0.01115 -0.01115 1.28401 A16 1.59951 0.00014 0.00000 -0.02844 -0.02825 1.57126 A17 2.07251 0.00059 0.00000 -0.03033 -0.03041 2.04211 A18 1.75315 -0.00102 0.00000 -0.00993 -0.00995 1.74320 A19 1.77722 0.00038 0.00000 0.00701 0.00700 1.78422 A20 2.10450 0.00007 0.00000 0.00638 0.00633 2.11083 A21 2.12267 -0.00128 0.00000 0.00327 0.00280 2.12547 A22 1.97344 0.00024 0.00000 0.00542 0.00521 1.97865 A23 1.75311 -0.00108 0.00000 -0.01096 -0.01098 1.74213 A24 1.77367 0.00035 0.00000 0.01055 0.01052 1.78418 A25 2.10462 0.00025 0.00000 0.00677 0.00672 2.11134 A26 2.12252 -0.00089 0.00000 0.00392 0.00343 2.12595 A27 1.97505 0.00002 0.00000 0.00377 0.00361 1.97866 A28 2.10150 0.00032 0.00000 0.00742 0.00735 2.10885 A29 2.09548 -0.00003 0.00000 0.00102 0.00098 2.09645 A30 2.06953 -0.00024 0.00000 -0.00525 -0.00529 2.06424 A31 2.10130 0.00044 0.00000 0.00770 0.00758 2.10888 A32 2.09534 -0.00008 0.00000 0.00102 0.00100 2.09635 A33 2.06981 -0.00031 0.00000 -0.00550 -0.00552 2.06429 A34 1.39435 -0.00233 0.00000 0.03009 0.03026 1.42461 D1 0.00626 -0.00013 0.00000 -0.00306 -0.00308 0.00318 D2 2.66698 -0.00071 0.00000 0.04842 0.04850 2.71548 D3 -1.79353 -0.00054 0.00000 0.01390 0.01398 -1.77955 D4 -1.33363 -0.00045 0.00000 0.01099 0.01093 -1.32269 D5 -2.66188 0.00061 0.00000 -0.05082 -0.05091 -2.71279 D6 -0.00117 0.00003 0.00000 0.00066 0.00068 -0.00049 D7 1.82151 0.00020 0.00000 -0.03387 -0.03384 1.78766 D8 2.28141 0.00030 0.00000 -0.03677 -0.03689 2.24452 D9 1.80516 0.00048 0.00000 -0.02039 -0.02050 1.78466 D10 -1.81731 -0.00010 0.00000 0.03109 0.03109 -1.78622 D11 0.00536 0.00007 0.00000 -0.00344 -0.00343 0.00193 D12 0.46526 0.00016 0.00000 -0.00634 -0.00648 0.45878 D13 1.34465 0.00029 0.00000 -0.01712 -0.01707 1.32759 D14 -2.27782 -0.00029 0.00000 0.03436 0.03452 -2.24330 D15 -0.45514 -0.00012 0.00000 -0.00017 0.00000 -0.45514 D16 0.00476 -0.00003 0.00000 -0.00307 -0.00305 0.00171 D17 3.05130 -0.00004 0.00000 0.00007 0.00011 3.05141 D18 -1.05925 -0.00005 0.00000 0.00713 0.00704 -1.05221 D19 -1.24457 0.00012 0.00000 0.00542 0.00557 -1.23900 D20 0.92807 0.00011 0.00000 0.01248 0.01250 0.94057 D21 0.90406 0.00015 0.00000 0.00120 0.00130 0.90536 D22 3.07669 0.00014 0.00000 0.00826 0.00823 3.08492 D23 -0.84768 0.00086 0.00000 -0.02251 -0.02223 -0.86990 D24 -0.91272 -0.00025 0.00000 0.00413 0.00406 -0.90865 D25 -3.08653 -0.00007 0.00000 -0.00159 -0.00156 -3.08809 D26 -3.05874 -0.00019 0.00000 0.00416 0.00416 -3.05459 D27 1.05063 -0.00001 0.00000 -0.00156 -0.00146 1.04916 D28 1.23733 -0.00022 0.00000 -0.00106 -0.00114 1.23619 D29 -0.93649 -0.00004 0.00000 -0.00678 -0.00676 -0.94325 D30 0.85321 -0.00065 0.00000 0.01864 0.01833 0.87154 D31 1.03280 0.00078 0.00000 0.00790 0.00803 1.04082 D32 -1.91050 0.00049 0.00000 -0.01037 -0.01032 -1.92082 D33 2.96228 0.00057 0.00000 0.01227 0.01231 2.97458 D34 0.01898 0.00028 0.00000 -0.00600 -0.00604 0.01294 D35 -0.63422 -0.00189 0.00000 0.05289 0.05295 -0.58128 D36 2.70566 -0.00218 0.00000 0.03462 0.03461 2.74027 D37 -1.03321 -0.00052 0.00000 -0.00588 -0.00603 -1.03924 D38 1.91038 -0.00026 0.00000 0.01223 0.01216 1.92254 D39 -2.95833 -0.00030 0.00000 -0.01405 -0.01409 -2.97242 D40 -0.01474 -0.00003 0.00000 0.00407 0.00410 -0.01064 D41 0.63359 0.00135 0.00000 -0.05306 -0.05309 0.58051 D42 -2.70600 0.00161 0.00000 -0.03494 -0.03489 -2.74090 D43 -2.17020 -0.00063 0.00000 0.03390 0.03385 -2.13635 D44 1.39117 0.00083 0.00000 -0.00318 -0.00318 1.38798 D45 0.00264 -0.00005 0.00000 -0.00185 -0.00185 0.00079 D46 2.94880 0.00026 0.00000 0.01686 0.01686 2.96566 D47 -2.94386 -0.00034 0.00000 -0.02037 -0.02038 -2.96424 D48 0.00230 -0.00003 0.00000 -0.00167 -0.00167 0.00063 Item Value Threshold Converged? Maximum Force 0.012139 0.000450 NO RMS Force 0.002361 0.000300 NO Maximum Displacement 0.054533 0.001800 NO RMS Displacement 0.013816 0.001200 NO Predicted change in Energy= 1.146732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578997 0.960139 -0.002559 2 1 0 -0.089842 0.378342 0.768763 3 1 0 -0.758279 0.416152 -0.922089 4 6 0 -0.511503 2.339635 -0.000809 5 1 0 0.034678 2.868332 0.770625 6 1 0 -0.636330 2.900566 -0.919342 7 6 0 -2.321280 3.149297 0.740729 8 6 0 -2.464348 0.328392 0.735028 9 6 0 -3.295185 1.079619 -0.069260 10 6 0 -3.224129 2.488822 -0.066158 11 1 0 -2.156182 4.213503 0.635893 12 1 0 -2.405150 -0.746286 0.624684 13 1 0 -3.897981 0.594825 -0.836987 14 1 0 -3.775379 3.035209 -0.831203 15 1 0 -2.140929 0.679603 1.709946 16 1 0 -2.035080 2.762955 1.714141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082912 0.000000 3 H 1.083328 1.818576 0.000000 4 C 1.381148 2.148653 2.146961 0.000000 5 H 2.148398 2.493103 3.083383 1.083026 0.000000 6 H 2.146867 3.083823 2.487407 1.083480 1.818593 7 C 2.894899 3.557849 3.560621 2.116773 2.372841 8 C 2.120775 2.375271 2.380002 2.898303 3.563383 9 C 2.719633 3.386487 2.757427 3.056340 3.872066 10 C 3.055756 3.869751 3.333016 2.717512 3.385862 11 H 3.671445 4.358425 4.336048 2.573274 2.574394 12 H 2.576850 2.578022 2.540857 3.674241 4.363431 13 H 3.441712 4.138504 3.145933 3.900230 4.818616 14 H 3.899926 4.816847 3.996325 3.438933 4.136452 15 H 2.334739 2.276739 2.984751 2.887460 3.225853 16 H 2.883988 3.219328 3.753321 2.332712 2.277110 6 7 8 9 10 6 H 0.000000 7 C 2.378395 0.000000 8 C 3.562958 2.824536 0.000000 9 C 3.332867 2.426549 1.378952 0.000000 10 C 2.755751 1.379287 2.426236 1.410997 0.000000 11 H 2.540179 1.082027 3.898574 3.408196 2.146605 12 H 4.337311 3.898213 1.081949 2.146543 3.407919 13 H 3.995196 3.391239 2.144182 1.089859 2.153016 14 H 3.143171 2.144385 3.390979 2.153016 1.089820 15 H 3.756282 2.659191 1.085548 2.158216 2.757017 16 H 2.985075 1.085679 2.658953 2.757173 2.158345 11 12 13 14 15 11 H 0.000000 12 H 4.966046 0.000000 13 H 4.277624 2.482660 0.000000 14 H 2.482447 4.277480 2.443469 0.000000 15 H 3.693544 1.811288 3.095365 3.831155 0.000000 16 H 1.811455 3.693053 3.831376 3.095405 2.086044 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452095 -0.704316 -0.253065 2 1 0 1.973574 -1.265055 0.512656 3 1 0 1.283052 -1.256406 -1.169700 4 6 0 1.464794 0.676773 -0.253605 5 1 0 1.999172 1.227915 0.510351 6 1 0 1.306312 1.230892 -1.171082 7 6 0 -0.366272 1.415132 0.509774 8 6 0 -0.397314 -1.409233 0.508819 9 6 0 -1.267318 -0.692806 -0.285748 10 6 0 -1.252222 0.718110 -0.285012 11 1 0 -0.244872 2.484888 0.401760 12 1 0 -0.296890 -2.480885 0.398863 13 1 0 -1.859957 -1.202320 -1.045331 14 1 0 -1.834258 1.241014 -1.043638 15 1 0 -0.075913 -1.043963 1.479228 16 1 0 -0.052801 1.041953 1.479915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3941048 3.8609238 2.4514298 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 144.0022062918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercise 1\optfre_mp6_hexe fix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000086 0.002966 0.003984 Ang= -0.57 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) = 0.112857061780 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000969815 0.000632238 -0.000355410 2 1 -0.000302858 0.000010837 0.000031998 3 1 -0.000204881 0.000032512 0.000107887 4 6 0.001014351 -0.000757001 -0.000399758 5 1 -0.000325298 0.000034928 0.000048584 6 1 -0.000173294 -0.000035590 0.000112723 7 6 -0.001038326 0.000002863 0.000281159 8 6 -0.000861889 0.000003778 0.000319237 9 6 0.000016799 -0.001118398 0.000144078 10 6 0.000162040 0.001207895 0.000236316 11 1 0.000158378 -0.000099260 -0.000047628 12 1 0.000150030 0.000072233 -0.000042168 13 1 0.000082430 -0.000015658 -0.000075505 14 1 0.000085610 0.000013199 -0.000074339 15 1 0.000157425 0.000028456 -0.000145111 16 1 0.000109669 -0.000013033 -0.000142066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207895 RMS 0.000421202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881354 RMS 0.000154729 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 --- -0.08934 0.00160 0.00650 0.00827 0.01058 Eigenvalues --- 0.01218 0.01347 0.01493 0.01574 0.01845 Eigenvalues --- 0.02085 0.02263 0.02599 0.02762 0.03080 Eigenvalues --- 0.03237 0.03980 0.04382 0.04649 0.04977 Eigenvalues --- 0.05642 0.06212 0.06373 0.07145 0.09176 Eigenvalues --- 0.10744 0.10974 0.12103 0.21783 0.22647 Eigenvalues --- 0.25024 0.26072 0.26426 0.27083 0.27238 Eigenvalues --- 0.27335 0.27679 0.27915 0.39599 0.60986 Eigenvalues --- 0.62396 0.68754 Eigenvectors required to have negative eigenvalues: R9 R4 D35 D36 D41 1 0.54760 0.50725 0.21758 0.19878 -0.18623 A34 D42 D2 D5 R17 1 0.17555 -0.16846 0.15053 -0.14545 0.14319 RFO step: Lambda0=1.407478026D-05 Lambda=-8.69004413D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244802 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04641 -0.00015 0.00000 -0.00026 -0.00026 2.04615 R2 2.04719 -0.00007 0.00000 -0.00004 -0.00004 2.04715 R3 2.60999 -0.00053 0.00000 0.00094 0.00094 2.61093 R4 4.00768 0.00048 0.00000 -0.00941 -0.00941 3.99828 R5 4.41202 0.00011 0.00000 -0.00049 -0.00049 4.41153 R6 4.30241 -0.00007 0.00000 0.00029 0.00029 4.30270 R7 2.04662 -0.00011 0.00000 -0.00036 -0.00036 2.04627 R8 2.04748 -0.00009 0.00000 -0.00018 -0.00018 2.04730 R9 4.00012 0.00057 0.00000 -0.00500 -0.00500 3.99512 R10 4.40819 0.00004 0.00000 0.00066 0.00066 4.40884 R11 2.60647 -0.00040 0.00000 0.00086 0.00086 2.60734 R12 2.04473 -0.00007 0.00000 -0.00015 -0.00015 2.04458 R13 2.05164 -0.00009 0.00000 -0.00013 -0.00013 2.05151 R14 2.60584 -0.00025 0.00000 0.00121 0.00121 2.60705 R15 2.04459 -0.00006 0.00000 -0.00012 -0.00012 2.04447 R16 2.05139 -0.00006 0.00000 0.00006 0.00007 2.05146 R17 2.66640 0.00088 0.00000 0.00059 0.00059 2.66699 R18 2.05953 0.00001 0.00000 -0.00037 -0.00037 2.05917 R19 2.05946 0.00002 0.00000 -0.00033 -0.00033 2.05913 A1 1.99276 0.00001 0.00000 0.00021 0.00021 1.99296 A2 2.11021 0.00000 0.00000 0.00026 0.00026 2.11047 A3 1.56460 -0.00010 0.00000 -0.00106 -0.00107 1.56353 A4 2.10680 0.00004 0.00000 -0.00097 -0.00097 2.10583 A5 1.56930 -0.00005 0.00000 0.00310 0.00310 1.57240 A6 2.03928 -0.00008 0.00000 0.00371 0.00371 2.04299 A7 1.91828 0.00002 0.00000 -0.00063 -0.00063 1.91765 A8 1.72316 0.00002 0.00000 -0.00235 -0.00234 1.72082 A9 2.10962 0.00000 0.00000 0.00052 0.00052 2.11014 A10 2.10643 0.00005 0.00000 -0.00082 -0.00082 2.10561 A11 1.91846 0.00001 0.00000 -0.00048 -0.00048 1.91798 A12 1.72164 0.00002 0.00000 -0.00040 -0.00040 1.72124 A13 1.99240 0.00001 0.00000 0.00058 0.00058 1.99298 A14 1.56572 -0.00009 0.00000 -0.00141 -0.00141 1.56431 A15 1.28401 -0.00008 0.00000 -0.00134 -0.00134 1.28268 A16 1.57126 -0.00005 0.00000 0.00135 0.00135 1.57260 A17 2.04211 -0.00008 0.00000 0.00134 0.00134 2.04345 A18 1.74320 0.00013 0.00000 0.00136 0.00136 1.74456 A19 1.78422 -0.00014 0.00000 -0.00358 -0.00358 1.78064 A20 2.11083 -0.00002 0.00000 0.00027 0.00027 2.11110 A21 2.12547 0.00012 0.00000 -0.00043 -0.00043 2.12504 A22 1.97865 -0.00001 0.00000 -0.00008 -0.00008 1.97857 A23 1.74213 0.00011 0.00000 0.00164 0.00164 1.74377 A24 1.78418 -0.00009 0.00000 -0.00390 -0.00390 1.78029 A25 2.11134 -0.00002 0.00000 0.00007 0.00007 2.11140 A26 2.12595 0.00006 0.00000 -0.00107 -0.00107 2.12488 A27 1.97866 0.00002 0.00000 0.00023 0.00023 1.97890 A28 2.10885 -0.00013 0.00000 -0.00216 -0.00216 2.10669 A29 2.09645 0.00004 0.00000 0.00059 0.00059 2.09704 A30 2.06424 0.00008 0.00000 0.00117 0.00117 2.06541 A31 2.10888 -0.00015 0.00000 -0.00222 -0.00222 2.10666 A32 2.09635 0.00004 0.00000 0.00065 0.00065 2.09699 A33 2.06429 0.00009 0.00000 0.00118 0.00117 2.06546 A34 1.42461 0.00014 0.00000 -0.00550 -0.00550 1.41911 D1 0.00318 -0.00002 0.00000 -0.00235 -0.00235 0.00083 D2 2.71548 0.00013 0.00000 -0.00147 -0.00147 2.71401 D3 -1.77955 0.00010 0.00000 -0.00050 -0.00050 -1.78005 D4 -1.32269 0.00007 0.00000 -0.00057 -0.00057 -1.32326 D5 -2.71279 -0.00015 0.00000 -0.00100 -0.00100 -2.71379 D6 -0.00049 -0.00001 0.00000 -0.00012 -0.00012 -0.00061 D7 1.78766 -0.00004 0.00000 0.00085 0.00085 1.78851 D8 2.24452 -0.00007 0.00000 0.00078 0.00078 2.24530 D9 1.78466 -0.00013 0.00000 -0.00401 -0.00401 1.78065 D10 -1.78622 0.00002 0.00000 -0.00312 -0.00312 -1.78935 D11 0.00193 -0.00002 0.00000 -0.00216 -0.00216 -0.00023 D12 0.45878 -0.00005 0.00000 -0.00222 -0.00223 0.45656 D13 1.32759 -0.00009 0.00000 -0.00327 -0.00326 1.32432 D14 -2.24330 0.00005 0.00000 -0.00238 -0.00238 -2.24568 D15 -0.45514 0.00002 0.00000 -0.00141 -0.00141 -0.45656 D16 0.00171 -0.00001 0.00000 -0.00148 -0.00148 0.00023 D17 3.05141 0.00003 0.00000 0.00351 0.00351 3.05492 D18 -1.05221 0.00002 0.00000 0.00280 0.00280 -1.04941 D19 -1.23900 0.00004 0.00000 0.00370 0.00370 -1.23531 D20 0.94057 0.00002 0.00000 0.00299 0.00299 0.94355 D21 0.90536 0.00007 0.00000 0.00383 0.00383 0.90918 D22 3.08492 0.00006 0.00000 0.00312 0.00312 3.08804 D23 -0.86990 -0.00010 0.00000 -0.00179 -0.00177 -0.87168 D24 -0.90865 -0.00009 0.00000 -0.00010 -0.00010 -0.90875 D25 -3.08809 -0.00007 0.00000 0.00038 0.00038 -3.08771 D26 -3.05459 -0.00005 0.00000 0.00004 0.00004 -3.05454 D27 1.04916 -0.00002 0.00000 0.00053 0.00053 1.04969 D28 1.23619 -0.00006 0.00000 -0.00053 -0.00053 1.23567 D29 -0.94325 -0.00004 0.00000 -0.00004 -0.00004 -0.94329 D30 0.87154 0.00010 0.00000 -0.00072 -0.00072 0.87082 D31 1.04082 -0.00005 0.00000 0.00000 0.00001 1.04083 D32 -1.92082 0.00002 0.00000 0.00246 0.00246 -1.91836 D33 2.97458 -0.00014 0.00000 -0.00335 -0.00335 2.97123 D34 0.01294 -0.00007 0.00000 -0.00090 -0.00090 0.01205 D35 -0.58128 0.00012 0.00000 -0.00406 -0.00406 -0.58534 D36 2.74027 0.00019 0.00000 -0.00161 -0.00161 2.73866 D37 -1.03924 0.00002 0.00000 -0.00146 -0.00147 -1.04071 D38 1.92254 -0.00003 0.00000 -0.00394 -0.00394 1.91860 D39 -2.97242 0.00007 0.00000 0.00217 0.00217 -2.97025 D40 -0.01064 0.00002 0.00000 -0.00030 -0.00030 -0.01094 D41 0.58051 -0.00008 0.00000 0.00436 0.00436 0.58487 D42 -2.74090 -0.00014 0.00000 0.00189 0.00189 -2.73901 D43 -2.13635 0.00000 0.00000 -0.00591 -0.00591 -2.14226 D44 1.38798 -0.00014 0.00000 -0.00386 -0.00386 1.38412 D45 0.00079 0.00001 0.00000 -0.00034 -0.00035 0.00044 D46 2.96566 -0.00006 0.00000 -0.00280 -0.00280 2.96286 D47 -2.96424 0.00007 0.00000 0.00214 0.00213 -2.96210 D48 0.00063 -0.00001 0.00000 -0.00032 -0.00032 0.00031 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.011631 0.001800 NO RMS Displacement 0.002448 0.001200 NO Predicted change in Energy= 2.693227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581467 0.959439 -0.003355 2 1 0 -0.092667 0.376386 0.767051 3 1 0 -0.760151 0.417342 -0.924092 4 6 0 -0.513010 2.339384 -0.000262 5 1 0 0.031681 2.867437 0.772402 6 1 0 -0.636440 2.900428 -0.918802 7 6 0 -2.320526 3.147617 0.740805 8 6 0 -2.461773 0.330939 0.735587 9 6 0 -3.295479 1.079493 -0.069321 10 6 0 -3.225028 2.489042 -0.066566 11 1 0 -2.151805 4.211116 0.635389 12 1 0 -2.398996 -0.743516 0.625676 13 1 0 -3.896610 0.593138 -0.837090 14 1 0 -3.774728 3.035953 -0.832101 15 1 0 -2.141709 0.683658 1.711108 16 1 0 -2.037207 2.761247 1.714970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082775 0.000000 3 H 1.083307 1.818564 0.000000 4 C 1.381645 2.149143 2.146808 0.000000 5 H 2.149000 2.494158 3.083513 1.082838 0.000000 6 H 2.146743 3.083598 2.486172 1.083384 1.818693 7 C 2.892443 3.555807 3.558238 2.114128 2.369046 8 C 2.115797 2.369750 2.378553 2.893614 3.557033 9 C 2.717466 3.384062 2.756259 3.055197 3.869784 10 C 3.054848 3.869098 3.332103 2.716954 3.384259 11 H 3.667063 4.354599 4.331443 2.567700 2.567461 12 H 2.568880 2.567746 2.536766 3.667835 4.355306 13 H 3.437945 4.134033 3.142586 3.898514 4.816053 14 H 3.898159 4.815408 3.994153 3.437437 4.134196 15 H 2.334479 2.276891 2.987290 2.884940 3.220820 16 H 2.884151 3.219836 3.753586 2.333060 2.275963 6 7 8 9 10 6 H 0.000000 7 C 2.377298 0.000000 8 C 3.559651 2.820222 0.000000 9 C 3.332853 2.425690 1.379593 0.000000 10 C 2.756145 1.379744 2.425575 1.411311 0.000000 11 H 2.535693 1.081947 3.893827 3.407590 2.147112 12 H 4.332475 3.893627 1.081885 2.147106 3.407485 13 H 3.994869 3.391041 2.144952 1.089665 2.153876 14 H 3.142409 2.145042 3.390959 2.153892 1.089645 15 H 3.754508 2.654158 1.085584 2.158193 2.755561 16 H 2.986348 1.085610 2.654400 2.755946 2.158445 11 12 13 14 15 11 H 0.000000 12 H 4.960803 0.000000 13 H 4.278120 2.483783 0.000000 14 H 2.483629 4.278100 2.445859 0.000000 15 H 3.687849 1.811404 3.095349 3.829877 0.000000 16 H 1.811283 3.687928 3.830286 3.095483 2.080219 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454156 -0.696058 -0.254137 2 1 0 1.979075 -1.254628 0.510625 3 1 0 1.288782 -1.247477 -1.171820 4 6 0 1.459155 0.685578 -0.253640 5 1 0 1.988866 1.239510 0.511281 6 1 0 1.298302 1.238677 -1.171207 7 6 0 -0.373944 1.411281 0.509670 8 6 0 -0.385647 -1.408917 0.509769 9 6 0 -1.263128 -0.700928 -0.285250 10 6 0 -1.257503 0.710371 -0.285153 11 1 0 -0.255643 2.481212 0.400768 12 1 0 -0.274972 -2.479553 0.400391 13 1 0 -1.851069 -1.215791 -1.044600 14 1 0 -1.841528 1.230050 -1.044214 15 1 0 -0.069648 -1.040081 1.480643 16 1 0 -0.060698 1.040119 1.480579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994524 3.8653583 2.4554847 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 144.0442110534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercise 1\optfre_mp6_hexe fix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000130 -0.000252 -0.003134 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) = 0.112860489253 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023098 -0.000046021 0.000021291 2 1 -0.000013867 0.000014849 0.000020226 3 1 -0.000049396 -0.000001324 0.000006798 4 6 0.000078710 0.000031446 -0.000030350 5 1 -0.000025008 -0.000005638 0.000011316 6 1 -0.000027275 -0.000000793 0.000015634 7 6 -0.000050795 0.000059342 0.000037347 8 6 0.000035803 -0.000062715 0.000044977 9 6 -0.000035086 0.000173372 -0.000066864 10 6 -0.000002381 -0.000131572 -0.000009397 11 1 -0.000017719 0.000002916 0.000009667 12 1 -0.000032801 -0.000014358 0.000024573 13 1 0.000006884 0.000006601 -0.000007550 14 1 0.000007447 -0.000005294 -0.000006679 15 1 0.000072352 -0.000015191 -0.000040247 16 1 0.000030034 -0.000005619 -0.000030742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173372 RMS 0.000044660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106294 RMS 0.000019797 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 --- -0.08868 0.00104 0.00584 0.00813 0.01005 Eigenvalues --- 0.01255 0.01322 0.01498 0.01573 0.01864 Eigenvalues --- 0.02078 0.02304 0.02615 0.02737 0.03100 Eigenvalues --- 0.03255 0.03999 0.04383 0.04659 0.04986 Eigenvalues --- 0.05643 0.06215 0.06358 0.07144 0.09279 Eigenvalues --- 0.10745 0.10973 0.12105 0.21778 0.22644 Eigenvalues --- 0.25028 0.26072 0.26431 0.27082 0.27238 Eigenvalues --- 0.27333 0.27679 0.27917 0.39958 0.61005 Eigenvalues --- 0.62395 0.68806 Eigenvectors required to have negative eigenvalues: R9 R4 D35 D36 D41 1 0.54551 0.51230 0.21435 0.19490 -0.18416 A34 D42 D2 R17 D5 1 0.17350 -0.16597 0.15061 0.14698 -0.14311 RFO step: Lambda0=3.647926482D-09 Lambda=-4.59637569D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045597 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04615 0.00001 0.00000 0.00002 0.00002 2.04617 R2 2.04715 0.00000 0.00000 0.00002 0.00002 2.04718 R3 2.61093 0.00005 0.00000 0.00010 0.00010 2.61103 R4 3.99828 -0.00001 0.00000 -0.00138 -0.00138 3.99690 R5 4.41153 -0.00002 0.00000 -0.00243 -0.00243 4.40910 R6 4.30270 -0.00003 0.00000 -0.00187 -0.00187 4.30083 R7 2.04627 -0.00001 0.00000 -0.00004 -0.00004 2.04622 R8 2.04730 -0.00001 0.00000 -0.00007 -0.00007 2.04722 R9 3.99512 0.00004 0.00000 0.00072 0.00072 3.99585 R10 4.40884 -0.00001 0.00000 -0.00067 -0.00067 4.40817 R11 2.60734 0.00002 0.00000 0.00001 0.00001 2.60734 R12 2.04458 0.00000 0.00000 -0.00001 -0.00001 2.04457 R13 2.05151 -0.00001 0.00000 -0.00009 -0.00009 2.05142 R14 2.60705 0.00010 0.00000 0.00017 0.00017 2.60722 R15 2.04447 0.00001 0.00000 0.00007 0.00007 2.04453 R16 2.05146 0.00000 0.00000 -0.00005 -0.00005 2.05140 R17 2.66699 -0.00011 0.00000 -0.00033 -0.00033 2.66666 R18 2.05917 0.00000 0.00000 0.00002 0.00002 2.05919 R19 2.05913 0.00000 0.00000 0.00005 0.00005 2.05918 A1 1.99296 0.00000 0.00000 0.00013 0.00013 1.99309 A2 2.11047 0.00001 0.00000 -0.00023 -0.00023 2.11024 A3 1.56353 0.00000 0.00000 0.00038 0.00038 1.56392 A4 2.10583 -0.00001 0.00000 -0.00008 -0.00008 2.10575 A5 1.57240 -0.00001 0.00000 -0.00007 -0.00007 1.57233 A6 2.04299 -0.00001 0.00000 0.00018 0.00018 2.04317 A7 1.91765 0.00000 0.00000 0.00015 0.00015 1.91779 A8 1.72082 0.00001 0.00000 0.00007 0.00007 1.72088 A9 2.11014 0.00000 0.00000 -0.00011 -0.00011 2.11003 A10 2.10561 0.00000 0.00000 0.00009 0.00009 2.10571 A11 1.91798 0.00000 0.00000 0.00008 0.00008 1.91806 A12 1.72124 0.00001 0.00000 0.00036 0.00036 1.72160 A13 1.99298 0.00000 0.00000 0.00016 0.00016 1.99314 A14 1.56431 0.00000 0.00000 0.00002 0.00002 1.56433 A15 1.28268 -0.00001 0.00000 -0.00033 -0.00033 1.28235 A16 1.57260 -0.00001 0.00000 -0.00045 -0.00045 1.57216 A17 2.04345 -0.00001 0.00000 -0.00048 -0.00048 2.04297 A18 1.74456 -0.00002 0.00000 -0.00028 -0.00028 1.74428 A19 1.78064 0.00002 0.00000 0.00065 0.00065 1.78129 A20 2.11110 0.00000 0.00000 -0.00007 -0.00007 2.11103 A21 2.12504 0.00001 0.00000 0.00021 0.00021 2.12525 A22 1.97857 0.00000 0.00000 -0.00001 -0.00001 1.97856 A23 1.74377 -0.00002 0.00000 0.00015 0.00015 1.74392 A24 1.78029 0.00002 0.00000 0.00093 0.00093 1.78122 A25 2.11140 0.00001 0.00000 -0.00024 -0.00024 2.11116 A26 2.12488 0.00001 0.00000 0.00037 0.00037 2.12525 A27 1.97890 -0.00001 0.00000 -0.00030 -0.00030 1.97860 A28 2.10669 0.00001 0.00000 0.00018 0.00018 2.10687 A29 2.09704 0.00000 0.00000 -0.00018 -0.00018 2.09686 A30 2.06541 -0.00001 0.00000 0.00000 0.00000 2.06541 A31 2.10666 0.00003 0.00000 0.00024 0.00024 2.10691 A32 2.09699 -0.00001 0.00000 -0.00017 -0.00017 2.09682 A33 2.06546 -0.00001 0.00000 -0.00005 -0.00005 2.06541 A34 1.41911 0.00002 0.00000 0.00060 0.00060 1.41971 D1 0.00083 -0.00001 0.00000 -0.00095 -0.00095 -0.00012 D2 2.71401 0.00001 0.00000 -0.00050 -0.00050 2.71351 D3 -1.78005 -0.00001 0.00000 -0.00097 -0.00097 -1.78102 D4 -1.32326 0.00000 0.00000 -0.00077 -0.00077 -1.32403 D5 -2.71379 -0.00002 0.00000 -0.00050 -0.00050 -2.71430 D6 -0.00061 -0.00001 0.00000 -0.00006 -0.00006 -0.00067 D7 1.78851 -0.00002 0.00000 -0.00052 -0.00052 1.78799 D8 2.24530 -0.00002 0.00000 -0.00032 -0.00032 2.24498 D9 1.78065 0.00000 0.00000 -0.00047 -0.00047 1.78018 D10 -1.78935 0.00002 0.00000 -0.00003 -0.00003 -1.78938 D11 -0.00023 0.00000 0.00000 -0.00050 -0.00050 -0.00072 D12 0.45656 0.00000 0.00000 -0.00029 -0.00029 0.45627 D13 1.32432 -0.00001 0.00000 -0.00074 -0.00075 1.32358 D14 -2.24568 0.00001 0.00000 -0.00030 -0.00030 -2.24598 D15 -0.45656 -0.00001 0.00000 -0.00077 -0.00077 -0.45732 D16 0.00023 0.00000 0.00000 -0.00057 -0.00057 -0.00033 D17 3.05492 -0.00001 0.00000 0.00009 0.00009 3.05501 D18 -1.04941 0.00000 0.00000 0.00022 0.00022 -1.04919 D19 -1.23531 0.00000 0.00000 0.00022 0.00022 -1.23509 D20 0.94355 0.00000 0.00000 0.00035 0.00035 0.94390 D21 0.90918 -0.00002 0.00000 0.00014 0.00014 0.90932 D22 3.08804 -0.00001 0.00000 0.00027 0.00027 3.08831 D23 -0.87168 0.00001 0.00000 0.00011 0.00011 -0.87157 D24 -0.90875 0.00000 0.00000 0.00068 0.00068 -0.90807 D25 -3.08771 0.00000 0.00000 0.00063 0.00063 -3.08708 D26 -3.05454 0.00000 0.00000 0.00077 0.00077 -3.05377 D27 1.04969 0.00000 0.00000 0.00072 0.00072 1.05041 D28 1.23567 0.00000 0.00000 0.00061 0.00061 1.23627 D29 -0.94329 0.00000 0.00000 0.00055 0.00055 -0.94273 D30 0.87082 0.00000 0.00000 -0.00045 -0.00045 0.87037 D31 1.04083 0.00000 0.00000 -0.00025 -0.00025 1.04058 D32 -1.91836 -0.00001 0.00000 -0.00040 -0.00040 -1.91875 D33 2.97123 0.00001 0.00000 0.00033 0.00033 2.97156 D34 0.01205 0.00000 0.00000 0.00018 0.00018 0.01223 D35 -0.58534 0.00003 0.00000 0.00070 0.00070 -0.58464 D36 2.73866 0.00003 0.00000 0.00055 0.00055 2.73922 D37 -1.04071 -0.00001 0.00000 0.00017 0.00017 -1.04054 D38 1.91860 0.00000 0.00000 0.00019 0.00019 1.91879 D39 -2.97025 -0.00003 0.00000 -0.00098 -0.00098 -2.97124 D40 -0.01094 -0.00001 0.00000 -0.00096 -0.00096 -0.01190 D41 0.58487 -0.00003 0.00000 -0.00042 -0.00042 0.58445 D42 -2.73901 -0.00002 0.00000 -0.00040 -0.00040 -2.73940 D43 -2.14226 0.00003 0.00000 0.00010 0.00010 -2.14216 D44 1.38412 0.00002 0.00000 0.00063 0.00063 1.38475 D45 0.00044 0.00000 0.00000 -0.00049 -0.00049 -0.00005 D46 2.96286 0.00001 0.00000 -0.00036 -0.00036 2.96249 D47 -2.96210 -0.00001 0.00000 -0.00050 -0.00050 -2.96260 D48 0.00031 0.00000 0.00000 -0.00037 -0.00037 -0.00006 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002287 0.001800 NO RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-2.279935D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581725 0.959228 -0.003326 2 1 0 -0.092522 0.376082 0.766770 3 1 0 -0.760676 0.417430 -0.924202 4 6 0 -0.512937 2.339210 0.000044 5 1 0 0.031622 2.866875 0.773034 6 1 0 -0.636296 2.900538 -0.918284 7 6 0 -2.320811 3.148032 0.740689 8 6 0 -2.461361 0.330943 0.735409 9 6 0 -3.295305 1.079617 -0.069295 10 6 0 -3.224979 2.488995 -0.066685 11 1 0 -2.152619 4.211598 0.635157 12 1 0 -2.399518 -0.743638 0.625852 13 1 0 -3.896621 0.593139 -0.836858 14 1 0 -3.774691 3.035748 -0.832361 15 1 0 -2.140499 0.683434 1.710719 16 1 0 -2.036978 2.761873 1.714736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082787 0.000000 3 H 1.083319 1.818661 0.000000 4 C 1.381699 2.149066 2.146822 0.000000 5 H 2.148964 2.493892 3.083525 1.082815 0.000000 6 H 2.146815 3.083501 2.486229 1.083344 1.818737 7 C 2.892896 3.556636 3.558380 2.114511 2.369396 8 C 2.115066 2.369477 2.377839 2.893139 3.556309 9 C 2.717050 3.384049 2.755667 3.054988 3.869399 10 C 3.054667 3.869281 3.331592 2.716994 3.384283 11 H 3.667872 4.355744 4.331837 2.568611 2.568696 12 H 2.569045 2.568242 2.537035 3.668075 4.355216 13 H 3.437635 4.133995 3.142078 3.898524 4.815883 14 H 3.897982 4.815539 3.993533 3.437601 4.134468 15 H 2.333194 2.275899 2.986215 2.883914 3.219437 16 H 2.884273 3.220488 3.753578 2.332705 2.275288 6 7 8 9 10 6 H 0.000000 7 C 2.377191 0.000000 8 C 3.559267 2.820598 0.000000 9 C 3.332696 2.425707 1.379682 0.000000 10 C 2.756060 1.379747 2.425624 1.411134 0.000000 11 H 2.535999 1.081942 3.894208 3.407535 2.147068 12 H 4.332820 3.894160 1.081921 2.147072 3.407478 13 H 3.995052 3.391064 2.144934 1.089677 2.153727 14 H 3.142480 2.144962 3.390974 2.153725 1.089671 15 H 3.753643 2.654753 1.085556 2.158469 2.755959 16 H 2.985621 1.085563 2.654920 2.756109 2.158533 11 12 13 14 15 11 H 0.000000 12 H 4.961392 0.000000 13 H 4.278040 2.483508 0.000000 14 H 2.483415 4.277995 2.445655 0.000000 15 H 3.688485 1.811233 3.095525 3.830303 0.000000 16 H 1.811233 3.688592 3.830446 3.095538 2.081019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455530 -0.692797 -0.254274 2 1 0 1.982324 -1.250105 0.510137 3 1 0 1.291060 -1.244406 -1.172019 4 6 0 1.457520 0.688901 -0.253619 5 1 0 1.985904 1.243784 0.511498 6 1 0 1.295243 1.241819 -1.170997 7 6 0 -0.377597 1.410803 0.509505 8 6 0 -0.381766 -1.409792 0.509771 9 6 0 -1.261324 -0.703886 -0.284960 10 6 0 -1.259230 0.707246 -0.285125 11 1 0 -0.262435 2.481050 0.400384 12 1 0 -0.269441 -2.480337 0.400831 13 1 0 -1.848316 -1.220364 -1.043964 14 1 0 -1.844638 1.225288 -1.044277 15 1 0 -0.065699 -1.040300 1.480343 16 1 0 -0.062798 1.040717 1.480269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991685 3.8659716 2.4554800 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 144.0455169512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercise 1\optfre_mp6_hexe fix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000046 -0.000058 -0.001210 Ang= 0.14 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) = 0.112860226384 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007728 -0.000049205 0.000000728 2 1 -0.000013828 0.000002494 0.000014972 3 1 -0.000020116 -0.000003636 -0.000000588 4 6 0.000041005 0.000042151 -0.000017570 5 1 -0.000014210 0.000005051 0.000005037 6 1 -0.000019009 0.000002811 0.000005106 7 6 -0.000002251 0.000021240 0.000024409 8 6 0.000036396 -0.000039697 0.000038052 9 6 -0.000024486 0.000044891 -0.000040645 10 6 -0.000010276 -0.000016752 -0.000013694 11 1 0.000003060 -0.000003212 0.000002196 12 1 -0.000003168 -0.000002459 0.000003186 13 1 0.000000832 0.000001857 -0.000003192 14 1 -0.000000499 -0.000001374 -0.000002151 15 1 0.000015274 0.000003793 -0.000009515 16 1 0.000003546 -0.000007955 -0.000006332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049205 RMS 0.000019634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059510 RMS 0.000009120 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 --- -0.08749 0.00181 0.00622 0.00805 0.00887 Eigenvalues --- 0.01243 0.01312 0.01475 0.01583 0.01869 Eigenvalues --- 0.02070 0.02310 0.02588 0.02710 0.03094 Eigenvalues --- 0.03276 0.04006 0.04363 0.04615 0.04973 Eigenvalues --- 0.05643 0.06245 0.06351 0.07145 0.09284 Eigenvalues --- 0.10746 0.10973 0.12106 0.21779 0.22643 Eigenvalues --- 0.25031 0.26072 0.26433 0.27083 0.27239 Eigenvalues --- 0.27329 0.27679 0.27913 0.40145 0.60989 Eigenvalues --- 0.62391 0.68867 Eigenvectors required to have negative eigenvalues: R9 R4 D35 D36 D41 1 0.54400 0.51876 0.21324 0.19240 -0.18310 A34 D42 D2 R17 D5 1 0.17229 -0.16325 0.14992 0.14206 -0.13893 RFO step: Lambda0=8.366907722D-10 Lambda=-6.79299257D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016578 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 R2 2.04718 0.00001 0.00000 0.00002 0.00002 2.04720 R3 2.61103 0.00005 0.00000 0.00009 0.00009 2.61112 R4 3.99690 -0.00001 0.00000 -0.00083 -0.00083 3.99607 R5 4.40910 0.00000 0.00000 -0.00069 -0.00069 4.40841 R6 4.30083 -0.00001 0.00000 -0.00065 -0.00065 4.30018 R7 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R8 2.04722 0.00000 0.00000 -0.00003 -0.00003 2.04719 R9 3.99585 0.00000 0.00000 0.00054 0.00054 3.99638 R10 4.40817 0.00000 0.00000 0.00022 0.00022 4.40839 R11 2.60734 0.00002 0.00000 0.00002 0.00002 2.60736 R12 2.04457 0.00000 0.00000 -0.00004 -0.00004 2.04454 R13 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05140 R14 2.60722 0.00006 0.00000 0.00014 0.00014 2.60736 R15 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R16 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R17 2.66666 -0.00001 0.00000 -0.00003 -0.00003 2.66662 R18 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R19 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 A1 1.99309 0.00000 0.00000 0.00011 0.00011 1.99320 A2 2.11024 0.00000 0.00000 -0.00009 -0.00009 2.11015 A3 1.56392 0.00000 0.00000 0.00000 0.00000 1.56391 A4 2.10575 0.00000 0.00000 -0.00004 -0.00004 2.10571 A5 1.57233 -0.00001 0.00000 0.00001 0.00001 1.57234 A6 2.04317 0.00000 0.00000 0.00011 0.00011 2.04328 A7 1.91779 0.00000 0.00000 0.00007 0.00007 1.91787 A8 1.72088 0.00000 0.00000 -0.00004 -0.00004 1.72085 A9 2.11003 0.00000 0.00000 0.00008 0.00008 2.11011 A10 2.10571 0.00001 0.00000 0.00006 0.00006 2.10577 A11 1.91806 0.00000 0.00000 -0.00012 -0.00012 1.91794 A12 1.72160 -0.00001 0.00000 -0.00016 -0.00016 1.72144 A13 1.99314 0.00000 0.00000 0.00010 0.00010 1.99324 A14 1.56433 0.00000 0.00000 -0.00029 -0.00029 1.56404 A15 1.28235 0.00000 0.00000 -0.00021 -0.00021 1.28213 A16 1.57216 -0.00001 0.00000 -0.00018 -0.00018 1.57198 A17 2.04297 -0.00001 0.00000 -0.00019 -0.00019 2.04278 A18 1.74428 0.00000 0.00000 -0.00019 -0.00019 1.74409 A19 1.78129 0.00000 0.00000 0.00003 0.00003 1.78131 A20 2.11103 0.00000 0.00000 0.00008 0.00008 2.11111 A21 2.12525 0.00000 0.00000 -0.00004 -0.00004 2.12521 A22 1.97856 0.00000 0.00000 0.00007 0.00007 1.97863 A23 1.74392 -0.00001 0.00000 0.00004 0.00004 1.74396 A24 1.78122 0.00000 0.00000 0.00010 0.00010 1.78132 A25 2.11116 0.00000 0.00000 -0.00004 -0.00004 2.11112 A26 2.12525 0.00000 0.00000 -0.00002 -0.00002 2.12522 A27 1.97860 0.00000 0.00000 0.00000 0.00000 1.97859 A28 2.10687 0.00000 0.00000 -0.00004 -0.00004 2.10683 A29 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A30 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A31 2.10691 0.00000 0.00000 -0.00006 -0.00006 2.10685 A32 2.09682 0.00000 0.00000 0.00003 0.00003 2.09685 A33 2.06541 0.00000 0.00000 0.00003 0.00003 2.06545 A34 1.41971 0.00000 0.00000 -0.00008 -0.00008 1.41963 D1 -0.00012 0.00000 0.00000 -0.00045 -0.00045 -0.00057 D2 2.71351 0.00001 0.00000 0.00024 0.00024 2.71375 D3 -1.78102 0.00000 0.00000 -0.00004 -0.00004 -1.78106 D4 -1.32403 0.00000 0.00000 -0.00011 -0.00011 -1.32414 D5 -2.71430 -0.00001 0.00000 -0.00040 -0.00040 -2.71470 D6 -0.00067 0.00000 0.00000 0.00028 0.00028 -0.00039 D7 1.78799 -0.00001 0.00000 0.00000 0.00000 1.78799 D8 2.24498 -0.00001 0.00000 -0.00007 -0.00007 2.24491 D9 1.78018 -0.00001 0.00000 -0.00044 -0.00044 1.77973 D10 -1.78938 0.00001 0.00000 0.00024 0.00024 -1.78914 D11 -0.00072 0.00000 0.00000 -0.00004 -0.00004 -0.00076 D12 0.45627 0.00000 0.00000 -0.00011 -0.00011 0.45616 D13 1.32358 -0.00001 0.00000 -0.00049 -0.00049 1.32309 D14 -2.24598 0.00001 0.00000 0.00019 0.00019 -2.24579 D15 -0.45732 0.00000 0.00000 -0.00009 -0.00009 -0.45741 D16 -0.00033 0.00000 0.00000 -0.00016 -0.00016 -0.00049 D17 3.05501 0.00000 0.00000 0.00005 0.00005 3.05506 D18 -1.04919 0.00000 0.00000 0.00007 0.00007 -1.04912 D19 -1.23509 0.00000 0.00000 0.00017 0.00017 -1.23492 D20 0.94390 0.00000 0.00000 0.00018 0.00018 0.94408 D21 0.90932 0.00000 0.00000 0.00014 0.00014 0.90946 D22 3.08831 0.00000 0.00000 0.00015 0.00015 3.08847 D23 -0.87157 0.00000 0.00000 -0.00003 -0.00003 -0.87160 D24 -0.90807 -0.00001 0.00000 -0.00008 -0.00008 -0.90816 D25 -3.08708 0.00000 0.00000 -0.00011 -0.00011 -3.08719 D26 -3.05377 0.00000 0.00000 -0.00002 -0.00002 -3.05379 D27 1.05041 0.00000 0.00000 -0.00005 -0.00005 1.05036 D28 1.23627 0.00000 0.00000 -0.00012 -0.00012 1.23615 D29 -0.94273 0.00000 0.00000 -0.00015 -0.00015 -0.94288 D30 0.87037 0.00001 0.00000 0.00023 0.00023 0.87060 D31 1.04058 0.00000 0.00000 0.00002 0.00002 1.04059 D32 -1.91875 0.00000 0.00000 -0.00004 -0.00004 -1.91880 D33 2.97156 0.00000 0.00000 -0.00005 -0.00005 2.97151 D34 0.01223 0.00000 0.00000 -0.00011 -0.00011 0.01211 D35 -0.58464 0.00001 0.00000 0.00030 0.00030 -0.58433 D36 2.73922 0.00001 0.00000 0.00024 0.00024 2.73946 D37 -1.04054 -0.00001 0.00000 -0.00021 -0.00021 -1.04075 D38 1.91879 0.00000 0.00000 -0.00021 -0.00021 1.91859 D39 -2.97124 -0.00001 0.00000 -0.00035 -0.00035 -2.97159 D40 -0.01190 0.00000 0.00000 -0.00035 -0.00035 -0.01225 D41 0.58445 -0.00001 0.00000 -0.00016 -0.00016 0.58429 D42 -2.73940 0.00000 0.00000 -0.00016 -0.00016 -2.73956 D43 -2.14216 0.00001 0.00000 -0.00016 -0.00016 -2.14232 D44 1.38475 0.00000 0.00000 0.00003 0.00003 1.38478 D45 -0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00014 D46 2.96249 0.00000 0.00000 -0.00003 -0.00003 2.96246 D47 -2.96260 0.00000 0.00000 -0.00009 -0.00009 -2.96269 D48 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00009 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.354652D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0001 ! ! R4 R(1,8) 2.1151 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3332 -DE/DX = 0.0 ! ! R6 R(2,15) 2.2759 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,7) 2.1145 -DE/DX = 0.0 ! ! R10 R(4,16) 2.3327 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3797 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,16) 1.0856 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3797 -DE/DX = 0.0001 ! ! R15 R(8,12) 1.0819 -DE/DX = 0.0 ! ! R16 R(8,15) 1.0856 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4111 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0897 -DE/DX = 0.0 ! ! R19 R(10,14) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1956 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9081 -DE/DX = 0.0 ! ! A3 A(2,1,8) 89.6058 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6508 -DE/DX = 0.0 ! ! A5 A(3,1,8) 90.0879 -DE/DX = 0.0 ! ! A6 A(3,1,15) 117.0649 -DE/DX = 0.0 ! ! A7 A(4,1,8) 109.8814 -DE/DX = 0.0 ! ! A8 A(4,1,15) 98.5994 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.896 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.6481 -DE/DX = 0.0 ! ! A11 A(1,4,7) 109.8966 -DE/DX = 0.0 ! ! A12 A(1,4,16) 98.6404 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.1987 -DE/DX = 0.0 ! ! A14 A(5,4,7) 89.6295 -DE/DX = 0.0 ! ! A15 A(5,4,16) 73.473 -DE/DX = 0.0 ! ! A16 A(6,4,7) 90.0781 -DE/DX = 0.0 ! ! A17 A(6,4,16) 117.0535 -DE/DX = 0.0 ! ! A18 A(4,7,10) 99.9398 -DE/DX = 0.0 ! ! A19 A(4,7,11) 102.0601 -DE/DX = 0.0 ! ! A20 A(10,7,11) 120.9529 -DE/DX = 0.0 ! ! A21 A(10,7,16) 121.7677 -DE/DX = 0.0 ! ! A22 A(11,7,16) 113.363 -DE/DX = 0.0 ! ! A23 A(1,8,9) 99.9191 -DE/DX = 0.0 ! ! A24 A(1,8,12) 102.0562 -DE/DX = 0.0 ! ! A25 A(9,8,12) 120.9607 -DE/DX = 0.0 ! ! A26 A(9,8,15) 121.7677 -DE/DX = 0.0 ! ! A27 A(12,8,15) 113.3652 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.7148 -DE/DX = 0.0 ! ! A29 A(8,9,13) 120.1413 -DE/DX = 0.0 ! ! A30 A(10,9,13) 118.3392 -DE/DX = 0.0 ! ! A31 A(7,10,9) 120.717 -DE/DX = 0.0 ! ! A32 A(7,10,14) 120.1388 -DE/DX = 0.0 ! ! A33 A(9,10,14) 118.3395 -DE/DX = 0.0 ! ! A34 A(2,15,8) 81.3433 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0069 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 155.4726 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -102.045 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -75.8615 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -155.5177 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -0.0382 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 102.4442 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 128.6278 -DE/DX = 0.0 ! ! D9 D(8,1,4,5) 101.9967 -DE/DX = 0.0 ! ! D10 D(8,1,4,6) -102.5238 -DE/DX = 0.0 ! ! D11 D(8,1,4,7) -0.0415 -DE/DX = 0.0 ! ! D12 D(8,1,4,16) 26.1421 -DE/DX = 0.0 ! ! D13 D(15,1,4,5) 75.8354 -DE/DX = 0.0 ! ! D14 D(15,1,4,6) -128.6851 -DE/DX = 0.0 ! ! D15 D(15,1,4,7) -26.2027 -DE/DX = 0.0 ! ! D16 D(15,1,4,16) -0.0191 -DE/DX = 0.0 ! ! D17 D(2,1,8,9) 175.0392 -DE/DX = 0.0 ! ! D18 D(2,1,8,12) -60.1139 -DE/DX = 0.0 ! ! D19 D(3,1,8,9) -70.7652 -DE/DX = 0.0 ! ! D20 D(3,1,8,12) 54.0817 -DE/DX = 0.0 ! ! D21 D(4,1,8,9) 52.1004 -DE/DX = 0.0 ! ! D22 D(4,1,8,12) 176.9473 -DE/DX = 0.0 ! ! D23 D(8,2,15,1) -49.9374 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -52.0289 -DE/DX = 0.0 ! ! D25 D(1,4,7,11) -176.8766 -DE/DX = 0.0 ! ! D26 D(5,4,7,10) -174.9681 -DE/DX = 0.0 ! ! D27 D(5,4,7,11) 60.1841 -DE/DX = 0.0 ! ! D28 D(6,4,7,10) 70.8331 -DE/DX = 0.0 ! ! D29 D(6,4,7,11) -54.0146 -DE/DX = 0.0 ! ! D30 D(7,5,16,4) 49.8685 -DE/DX = 0.0 ! ! D31 D(4,7,10,9) 59.6207 -DE/DX = 0.0 ! ! D32 D(4,7,10,14) -109.9365 -DE/DX = 0.0 ! ! D33 D(11,7,10,9) 170.2578 -DE/DX = 0.0 ! ! D34 D(11,7,10,14) 0.7006 -DE/DX = 0.0 ! ! D35 D(16,7,10,9) -33.4973 -DE/DX = 0.0 ! ! D36 D(16,7,10,14) 156.9455 -DE/DX = 0.0 ! ! D37 D(1,8,9,10) -59.6185 -DE/DX = 0.0 ! ! D38 D(1,8,9,13) 109.9388 -DE/DX = 0.0 ! ! D39 D(12,8,9,10) -170.2394 -DE/DX = 0.0 ! ! D40 D(12,8,9,13) -0.682 -DE/DX = 0.0 ! ! D41 D(15,8,9,10) 33.4864 -DE/DX = 0.0 ! ! D42 D(15,8,9,13) -156.9562 -DE/DX = 0.0 ! ! D43 D(9,8,15,2) -122.7368 -DE/DX = 0.0 ! ! D44 D(12,8,15,2) 79.3403 -DE/DX = 0.0 ! ! D45 D(8,9,10,7) -0.0029 -DE/DX = 0.0 ! ! D46 D(8,9,10,14) 169.7384 -DE/DX = 0.0 ! ! D47 D(13,9,10,7) -169.7445 -DE/DX = 0.0 ! ! D48 D(13,9,10,14) -0.0032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581725 0.959228 -0.003326 2 1 0 -0.092522 0.376082 0.766770 3 1 0 -0.760676 0.417430 -0.924202 4 6 0 -0.512937 2.339210 0.000044 5 1 0 0.031622 2.866875 0.773034 6 1 0 -0.636296 2.900538 -0.918284 7 6 0 -2.320811 3.148032 0.740689 8 6 0 -2.461361 0.330943 0.735409 9 6 0 -3.295305 1.079617 -0.069295 10 6 0 -3.224979 2.488995 -0.066685 11 1 0 -2.152619 4.211598 0.635157 12 1 0 -2.399518 -0.743638 0.625852 13 1 0 -3.896621 0.593139 -0.836858 14 1 0 -3.774691 3.035748 -0.832361 15 1 0 -2.140499 0.683434 1.710719 16 1 0 -2.036978 2.761873 1.714736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082787 0.000000 3 H 1.083319 1.818661 0.000000 4 C 1.381699 2.149066 2.146822 0.000000 5 H 2.148964 2.493892 3.083525 1.082815 0.000000 6 H 2.146815 3.083501 2.486229 1.083344 1.818737 7 C 2.892896 3.556636 3.558380 2.114511 2.369396 8 C 2.115066 2.369477 2.377839 2.893139 3.556309 9 C 2.717050 3.384049 2.755667 3.054988 3.869399 10 C 3.054667 3.869281 3.331592 2.716994 3.384283 11 H 3.667872 4.355744 4.331837 2.568611 2.568696 12 H 2.569045 2.568242 2.537035 3.668075 4.355216 13 H 3.437635 4.133995 3.142078 3.898524 4.815883 14 H 3.897982 4.815539 3.993533 3.437601 4.134468 15 H 2.333194 2.275899 2.986215 2.883914 3.219437 16 H 2.884273 3.220488 3.753578 2.332705 2.275288 6 7 8 9 10 6 H 0.000000 7 C 2.377191 0.000000 8 C 3.559267 2.820598 0.000000 9 C 3.332696 2.425707 1.379682 0.000000 10 C 2.756060 1.379747 2.425624 1.411134 0.000000 11 H 2.535999 1.081942 3.894208 3.407535 2.147068 12 H 4.332820 3.894160 1.081921 2.147072 3.407478 13 H 3.995052 3.391064 2.144934 1.089677 2.153727 14 H 3.142480 2.144962 3.390974 2.153725 1.089671 15 H 3.753643 2.654753 1.085556 2.158469 2.755959 16 H 2.985621 1.085563 2.654920 2.756109 2.158533 11 12 13 14 15 11 H 0.000000 12 H 4.961392 0.000000 13 H 4.278040 2.483508 0.000000 14 H 2.483415 4.277995 2.445655 0.000000 15 H 3.688485 1.811233 3.095525 3.830303 0.000000 16 H 1.811233 3.688592 3.830446 3.095538 2.081019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455530 -0.692797 -0.254274 2 1 0 1.982324 -1.250105 0.510137 3 1 0 1.291060 -1.244406 -1.172019 4 6 0 1.457520 0.688901 -0.253619 5 1 0 1.985904 1.243784 0.511498 6 1 0 1.295243 1.241819 -1.170997 7 6 0 -0.377597 1.410803 0.509505 8 6 0 -0.381766 -1.409792 0.509771 9 6 0 -1.261324 -0.703886 -0.284960 10 6 0 -1.259230 0.707246 -0.285125 11 1 0 -0.262435 2.481050 0.400384 12 1 0 -0.269441 -2.480337 0.400831 13 1 0 -1.848316 -1.220364 -1.043964 14 1 0 -1.844638 1.225288 -1.044277 15 1 0 -0.065699 -1.040300 1.480343 16 1 0 -0.062798 1.040717 1.480269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991685 3.8659716 2.4554800 ********************************************************************** 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 -- -1.05765 -0.95269 -0.92623 -0.80595 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19367 Alpha virt. eigenvalues -- 0.20971 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280333 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862550 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856160 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280316 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862561 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856147 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268394 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268478 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153845 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153943 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865348 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865338 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862502 0.000000 0.000000 0.000000 14 H 0.000000 0.862498 0.000000 0.000000 15 H 0.000000 0.000000 0.850790 0.000000 16 H 0.000000 0.000000 0.000000 0.850796 Mulliken charges: 1 1 C -0.280333 2 H 0.137450 3 H 0.143840 4 C -0.280316 5 H 0.137439 6 H 0.143853 7 C -0.268394 8 C -0.268478 9 C -0.153845 10 C -0.153943 11 H 0.134652 12 H 0.134662 13 H 0.137498 14 H 0.137502 15 H 0.149210 16 H 0.149204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000957 4 C 0.000977 7 C 0.015462 8 C 0.015393 9 C -0.016347 10 C -0.016442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5320 Y= -0.0005 Z= 0.1475 Tot= 0.5520 N-N= 1.440455169512D+02 E-N=-2.461410138155D+02 KE=-2.102708332239D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RPM6|ZDO|C6H10|XL6813|20-Jan-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity||Title Card Req uired||0,1|C,-0.5817246619,0.9592277562,-0.003326483|H,-0.0925217311,0 .3760822789,0.7667702022|H,-0.7606764734,0.4174299263,-0.9242018839|C, -0.5129371128,2.3392095838,0.0000444603|H,0.0316221377,2.8668748984,0. 7730339592|H,-0.6362962987,2.9005384345,-0.9182843112|C,-2.3208107808, 3.1480322395,0.7406894968|C,-2.4613611008,0.3309432831,0.7354093159|C, -3.2953048558,1.0796167542,-0.0692945998|C,-3.224978657,2.488994772,-0 .0666845209|H,-2.1526185747,4.2115980539,0.6351573683|H,-2.3995184446, -0.7436379595,0.6258520621|H,-3.896621485,0.5931387294,-0.8368581848|H ,-3.7746906723,3.0357480338,-0.8323612423|H,-2.1404987339,0.683434211, 1.7107194799|H,-2.0369779849,2.7618728245,1.7147358613||Version=EM64W- G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.076e-009|RMSF=1.963e-005|Dipo le=0.2082617,-0.0103927,0.0607488|PG=C01 [X(C6H10)]||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 13:54:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercise 1\optfre_mp6_hexe fix.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5817246619,0.9592277562,-0.003326483 H,0,-0.0925217311,0.3760822789,0.7667702022 H,0,-0.7606764734,0.4174299263,-0.9242018839 C,0,-0.5129371128,2.3392095838,0.0000444603 H,0,0.0316221377,2.8668748984,0.7730339592 H,0,-0.6362962987,2.9005384345,-0.9182843112 C,0,-2.3208107808,3.1480322395,0.7406894968 C,0,-2.4613611008,0.3309432831,0.7354093159 C,0,-3.2953048558,1.0796167542,-0.0692945998 C,0,-3.224978657,2.488994772,-0.0666845209 H,0,-2.1526185747,4.2115980539,0.6351573683 H,0,-2.3995184446,-0.7436379595,0.6258520621 H,0,-3.896621485,0.5931387294,-0.8368581848 H,0,-3.7746906723,3.0357480338,-0.8323612423 H,0,-2.1404987339,0.683434211,1.7107194799 H,0,-2.0369779849,2.7618728245,1.7147358613 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.1151 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3332 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.2759 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,7) 2.1145 calculate D2E/DX2 analytically ! ! R10 R(4,16) 2.3327 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3797 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,16) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3797 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(8,15) 1.0856 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.4111 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(10,14) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1956 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9081 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 89.6058 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6508 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 90.0879 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 117.0649 calculate D2E/DX2 analytically ! ! A7 A(4,1,8) 109.8814 calculate D2E/DX2 analytically ! ! A8 A(4,1,15) 98.5994 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.896 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 120.6481 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 109.8966 calculate D2E/DX2 analytically ! ! A12 A(1,4,16) 98.6404 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.1987 calculate D2E/DX2 analytically ! ! A14 A(5,4,7) 89.6295 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 73.473 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 90.0781 calculate D2E/DX2 analytically ! ! A17 A(6,4,16) 117.0535 calculate D2E/DX2 analytically ! ! A18 A(4,7,10) 99.9398 calculate D2E/DX2 analytically ! ! A19 A(4,7,11) 102.0601 calculate D2E/DX2 analytically ! ! A20 A(10,7,11) 120.9529 calculate D2E/DX2 analytically ! ! A21 A(10,7,16) 121.7677 calculate D2E/DX2 analytically ! ! A22 A(11,7,16) 113.363 calculate D2E/DX2 analytically ! ! A23 A(1,8,9) 99.9191 calculate D2E/DX2 analytically ! ! A24 A(1,8,12) 102.0562 calculate D2E/DX2 analytically ! ! A25 A(9,8,12) 120.9607 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 121.7677 calculate D2E/DX2 analytically ! ! A27 A(12,8,15) 113.3652 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.7148 calculate D2E/DX2 analytically ! ! A29 A(8,9,13) 120.1413 calculate D2E/DX2 analytically ! ! A30 A(10,9,13) 118.3392 calculate D2E/DX2 analytically ! ! A31 A(7,10,9) 120.717 calculate D2E/DX2 analytically ! ! A32 A(7,10,14) 120.1388 calculate D2E/DX2 analytically ! ! A33 A(9,10,14) 118.3395 calculate D2E/DX2 analytically ! ! A34 A(2,15,8) 81.3433 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0069 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 155.4726 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -102.045 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -75.8615 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -155.5177 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -0.0382 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 102.4442 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 128.6278 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,5) 101.9967 calculate D2E/DX2 analytically ! ! D10 D(8,1,4,6) -102.5238 calculate D2E/DX2 analytically ! ! D11 D(8,1,4,7) -0.0415 calculate D2E/DX2 analytically ! ! D12 D(8,1,4,16) 26.1421 calculate D2E/DX2 analytically ! ! D13 D(15,1,4,5) 75.8354 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,6) -128.6851 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,7) -26.2027 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,16) -0.0191 calculate D2E/DX2 analytically ! ! D17 D(2,1,8,9) 175.0392 calculate D2E/DX2 analytically ! ! D18 D(2,1,8,12) -60.1139 calculate D2E/DX2 analytically ! ! D19 D(3,1,8,9) -70.7652 calculate D2E/DX2 analytically ! ! D20 D(3,1,8,12) 54.0817 calculate D2E/DX2 analytically ! ! D21 D(4,1,8,9) 52.1004 calculate D2E/DX2 analytically ! ! D22 D(4,1,8,12) 176.9473 calculate D2E/DX2 analytically ! ! D23 D(8,2,15,1) -49.9374 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -52.0289 calculate D2E/DX2 analytically ! ! D25 D(1,4,7,11) -176.8766 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,10) -174.9681 calculate D2E/DX2 analytically ! ! D27 D(5,4,7,11) 60.1841 calculate D2E/DX2 analytically ! ! D28 D(6,4,7,10) 70.8331 calculate D2E/DX2 analytically ! ! D29 D(6,4,7,11) -54.0146 calculate D2E/DX2 analytically ! ! D30 D(7,5,16,4) 49.8685 calculate D2E/DX2 analytically ! ! D31 D(4,7,10,9) 59.6207 calculate D2E/DX2 analytically ! ! D32 D(4,7,10,14) -109.9365 calculate D2E/DX2 analytically ! ! D33 D(11,7,10,9) 170.2578 calculate D2E/DX2 analytically ! ! D34 D(11,7,10,14) 0.7006 calculate D2E/DX2 analytically ! ! D35 D(16,7,10,9) -33.4973 calculate D2E/DX2 analytically ! ! D36 D(16,7,10,14) 156.9455 calculate D2E/DX2 analytically ! ! D37 D(1,8,9,10) -59.6185 calculate D2E/DX2 analytically ! ! D38 D(1,8,9,13) 109.9388 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,10) -170.2394 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,13) -0.682 calculate D2E/DX2 analytically ! ! D41 D(15,8,9,10) 33.4864 calculate D2E/DX2 analytically ! ! D42 D(15,8,9,13) -156.9562 calculate D2E/DX2 analytically ! ! D43 D(9,8,15,2) -122.7368 calculate D2E/DX2 analytically ! ! D44 D(12,8,15,2) 79.3403 calculate D2E/DX2 analytically ! ! D45 D(8,9,10,7) -0.0029 calculate D2E/DX2 analytically ! ! D46 D(8,9,10,14) 169.7384 calculate D2E/DX2 analytically ! ! D47 D(13,9,10,7) -169.7445 calculate D2E/DX2 analytically ! ! D48 D(13,9,10,14) -0.0032 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 -0.581725 0.959228 -0.003326 2 1 0 -0.092522 0.376082 0.766770 3 1 0 -0.760676 0.417430 -0.924202 4 6 0 -0.512937 2.339210 0.000044 5 1 0 0.031622 2.866875 0.773034 6 1 0 -0.636296 2.900538 -0.918284 7 6 0 -2.320811 3.148032 0.740689 8 6 0 -2.461361 0.330943 0.735409 9 6 0 -3.295305 1.079617 -0.069295 10 6 0 -3.224979 2.488995 -0.066685 11 1 0 -2.152619 4.211598 0.635157 12 1 0 -2.399518 -0.743638 0.625852 13 1 0 -3.896621 0.593139 -0.836858 14 1 0 -3.774691 3.035748 -0.832361 15 1 0 -2.140499 0.683434 1.710719 16 1 0 -2.036978 2.761873 1.714736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082787 0.000000 3 H 1.083319 1.818661 0.000000 4 C 1.381699 2.149066 2.146822 0.000000 5 H 2.148964 2.493892 3.083525 1.082815 0.000000 6 H 2.146815 3.083501 2.486229 1.083344 1.818737 7 C 2.892896 3.556636 3.558380 2.114511 2.369396 8 C 2.115066 2.369477 2.377839 2.893139 3.556309 9 C 2.717050 3.384049 2.755667 3.054988 3.869399 10 C 3.054667 3.869281 3.331592 2.716994 3.384283 11 H 3.667872 4.355744 4.331837 2.568611 2.568696 12 H 2.569045 2.568242 2.537035 3.668075 4.355216 13 H 3.437635 4.133995 3.142078 3.898524 4.815883 14 H 3.897982 4.815539 3.993533 3.437601 4.134468 15 H 2.333194 2.275899 2.986215 2.883914 3.219437 16 H 2.884273 3.220488 3.753578 2.332705 2.275288 6 7 8 9 10 6 H 0.000000 7 C 2.377191 0.000000 8 C 3.559267 2.820598 0.000000 9 C 3.332696 2.425707 1.379682 0.000000 10 C 2.756060 1.379747 2.425624 1.411134 0.000000 11 H 2.535999 1.081942 3.894208 3.407535 2.147068 12 H 4.332820 3.894160 1.081921 2.147072 3.407478 13 H 3.995052 3.391064 2.144934 1.089677 2.153727 14 H 3.142480 2.144962 3.390974 2.153725 1.089671 15 H 3.753643 2.654753 1.085556 2.158469 2.755959 16 H 2.985621 1.085563 2.654920 2.756109 2.158533 11 12 13 14 15 11 H 0.000000 12 H 4.961392 0.000000 13 H 4.278040 2.483508 0.000000 14 H 2.483415 4.277995 2.445655 0.000000 15 H 3.688485 1.811233 3.095525 3.830303 0.000000 16 H 1.811233 3.688592 3.830446 3.095538 2.081019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455530 -0.692797 -0.254274 2 1 0 1.982324 -1.250105 0.510137 3 1 0 1.291060 -1.244406 -1.172019 4 6 0 1.457520 0.688901 -0.253619 5 1 0 1.985904 1.243784 0.511498 6 1 0 1.295243 1.241819 -1.170997 7 6 0 -0.377597 1.410803 0.509505 8 6 0 -0.381766 -1.409792 0.509771 9 6 0 -1.261324 -0.703886 -0.284960 10 6 0 -1.259230 0.707246 -0.285125 11 1 0 -0.262435 2.481050 0.400384 12 1 0 -0.269441 -2.480337 0.400831 13 1 0 -1.848316 -1.220364 -1.043964 14 1 0 -1.844638 1.225288 -1.044277 15 1 0 -0.065699 -1.040300 1.480343 16 1 0 -0.062798 1.040717 1.480269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991685 3.8659716 2.4554800 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 144.0455169512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xl6813\Desktop\exercise 1\optfre_mp6_hexe fix.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) = 0.112860226384 A.U. after 2 cycles NFock= 1 Conv=0.24D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.53D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.30D-08 Max=5.04D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-08 Max=1.42D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=1.63D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05765 -0.95269 -0.92623 -0.80595 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19367 Alpha virt. eigenvalues -- 0.20971 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280333 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862550 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856160 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280316 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862561 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856147 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268394 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268478 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153845 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153943 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865348 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865338 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862502 0.000000 0.000000 0.000000 14 H 0.000000 0.862498 0.000000 0.000000 15 H 0.000000 0.000000 0.850790 0.000000 16 H 0.000000 0.000000 0.000000 0.850796 Mulliken charges: 1 1 C -0.280333 2 H 0.137450 3 H 0.143840 4 C -0.280316 5 H 0.137439 6 H 0.143853 7 C -0.268394 8 C -0.268478 9 C -0.153845 10 C -0.153943 11 H 0.134652 12 H 0.134662 13 H 0.137498 14 H 0.137502 15 H 0.149210 16 H 0.149204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000957 4 C 0.000977 7 C 0.015462 8 C 0.015393 9 C -0.016347 10 C -0.016442 APT charges: 1 1 C -0.303693 2 H 0.150702 3 H 0.135671 4 C -0.303753 5 H 0.150671 6 H 0.135717 7 C -0.219685 8 C -0.219869 9 C -0.194223 10 C -0.194486 11 H 0.154928 12 H 0.154910 13 H 0.154258 14 H 0.154282 15 H 0.122255 16 H 0.122241 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017320 4 C -0.017365 7 C 0.057483 8 C 0.057295 9 C -0.039965 10 C -0.040204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5320 Y= -0.0005 Z= 0.1475 Tot= 0.5520 N-N= 1.440455169512D+02 E-N=-2.461410138204D+02 KE=-2.102708332128D+01 Exact polarizability: 62.760 0.007 67.155 6.717 -0.011 33.557 Approx polarizability: 52.476 0.009 60.147 7.645 -0.011 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.5417 -3.0134 -2.1431 -1.2251 -0.0061 0.3251 Low frequencies --- 2.2173 144.9190 200.5433 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5126848 4.9022733 3.6316089 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.5417 144.9190 200.5433 Red. masses -- 6.8319 2.0450 4.7293 Frc consts -- 3.6216 0.0253 0.1121 IR Inten -- 15.7077 0.5763 2.1970 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 -0.12 0.07 0.04 0.16 0.02 0.21 -0.09 2 1 -0.19 -0.05 0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 3 1 -0.19 -0.05 0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 4 6 0.31 -0.14 -0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 5 1 -0.19 0.05 0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 6 1 -0.19 0.05 0.08 -0.20 -0.21 -0.30 0.17 0.30 0.09 7 6 -0.33 0.09 0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 8 6 -0.33 -0.09 0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.11 9 6 0.03 -0.11 0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 10 6 0.03 0.11 0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 11 1 -0.10 0.06 0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 12 1 -0.10 -0.06 0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 13 1 0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 14 1 0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 15 1 0.25 0.07 -0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 16 1 0.25 -0.07 -0.17 0.10 -0.12 0.02 0.03 -0.11 -0.01 4 5 6 A A A Frequencies -- 272.2164 355.0016 406.7808 Red. masses -- 2.6565 2.7486 2.0297 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4117 0.6352 1.2575 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 -0.11 0.00 0.00 0.11 -0.03 -0.02 2 1 0.03 0.01 0.13 -0.09 0.01 -0.01 0.17 0.03 -0.01 3 1 0.20 0.00 0.06 -0.09 0.01 -0.01 0.18 -0.06 -0.01 4 6 0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 -0.03 0.02 5 1 0.03 -0.01 0.13 -0.09 -0.01 -0.01 -0.17 0.03 0.01 6 1 0.20 0.00 0.06 -0.09 -0.01 -0.01 -0.18 -0.06 0.01 7 6 0.03 0.07 -0.16 -0.02 0.22 -0.01 -0.05 0.01 0.06 8 6 0.03 -0.07 -0.16 -0.02 -0.22 -0.01 0.05 0.01 -0.06 9 6 -0.14 0.00 0.09 0.13 0.00 0.04 -0.11 0.03 0.12 10 6 -0.14 0.00 0.09 0.13 0.00 0.04 0.11 0.03 -0.12 11 1 0.03 0.06 -0.35 -0.09 0.21 -0.26 0.06 0.00 0.09 12 1 0.03 -0.06 -0.35 -0.09 -0.21 -0.26 -0.06 0.00 -0.09 13 1 -0.33 0.04 0.21 0.19 0.10 -0.10 -0.39 -0.01 0.36 14 1 -0.33 -0.04 0.21 0.19 -0.11 -0.10 0.39 -0.01 -0.36 15 1 0.12 -0.22 -0.14 -0.02 -0.47 0.07 0.29 -0.02 -0.13 16 1 0.13 0.22 -0.14 -0.02 0.47 0.07 -0.29 -0.02 0.13 7 8 9 A A A Frequencies -- 467.3169 592.3806 661.8824 Red. masses -- 3.6305 2.3566 1.0869 Frc consts -- 0.4671 0.4872 0.2806 IR Inten -- 3.5571 3.2323 5.9946 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 2 1 0.29 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 3 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 4 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 5 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 6 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 7 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 8 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 9 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 10 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 11 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 12 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 13 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 14 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 15 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 16 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 11 12 A A A Frequencies -- 712.8953 796.7513 863.1303 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7711 0.0023 9.0589 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.02 0.01 0.01 0.01 0.00 0.03 2 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 3 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 0.05 0.42 -0.26 4 6 0.03 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 0.03 5 1 0.04 0.01 -0.04 0.06 0.02 -0.04 -0.21 0.42 -0.16 6 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 0.04 -0.42 -0.26 7 6 -0.01 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 8 6 0.00 0.04 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 6 -0.05 0.01 0.03 0.07 0.02 -0.03 0.01 0.00 0.00 10 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 0.01 0.00 0.00 11 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 12 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 13 1 0.28 0.02 -0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 14 1 0.28 -0.03 -0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 15 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 16 1 -0.29 0.16 0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 13 14 15 A A A Frequencies -- 897.9361 924.2178 926.9790 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6031 0.5705 0.5398 IR Inten -- 8.9250 26.7504 0.8787 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 2 1 0.21 0.03 -0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 3 1 0.23 -0.01 -0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 4 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 5 1 0.21 -0.03 -0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 6 1 0.24 0.01 -0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 7 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 8 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 10 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 11 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 12 1 -0.32 -0.02 -0.06 0.45 0.03 -0.02 0.01 0.00 0.02 13 1 -0.20 -0.06 0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 14 1 -0.20 0.06 0.19 -0.33 0.02 0.27 0.00 -0.02 -0.03 15 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 16 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 0.05 0.01 -0.02 16 17 18 A A A Frequencies -- 954.7184 973.5325 1035.6177 Red. masses -- 1.3241 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4638 2.0769 0.7646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.01 0.00 0.00 0.04 0.00 -0.02 2 1 -0.21 -0.02 0.10 0.00 -0.02 -0.01 -0.28 -0.05 0.16 3 1 -0.21 -0.02 0.07 -0.04 0.01 0.00 -0.29 -0.10 0.10 4 6 -0.02 -0.03 0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 5 1 -0.21 0.02 0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 6 1 -0.20 0.02 0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 7 6 -0.01 -0.10 0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 8 6 -0.01 0.10 0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 9 6 0.04 0.02 -0.03 0.10 0.02 -0.08 0.01 -0.02 -0.02 10 6 0.04 -0.02 -0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 11 1 -0.04 -0.11 -0.42 -0.17 0.01 0.05 -0.19 0.08 0.27 12 1 -0.04 0.11 -0.42 0.17 0.01 -0.05 0.19 0.08 -0.27 13 1 -0.10 -0.11 0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 14 1 -0.10 0.11 0.17 0.48 -0.03 -0.42 -0.03 -0.07 0.00 15 1 0.31 -0.23 0.01 -0.20 0.00 0.07 0.39 0.02 -0.12 16 1 0.31 0.23 0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 19 20 21 A A A Frequencies -- 1047.8433 1092.2584 1092.6698 Red. masses -- 1.4827 1.2168 1.3274 Frc consts -- 0.9592 0.8553 0.9338 IR Inten -- 10.1473 107.9570 5.4826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.06 -0.01 0.02 0.08 0.01 -0.02 2 1 0.13 0.02 -0.08 0.35 0.09 -0.18 -0.20 -0.08 0.10 3 1 0.20 0.04 -0.05 0.42 0.08 -0.12 -0.27 0.01 0.05 4 6 0.03 0.00 -0.01 -0.03 0.01 0.02 -0.09 0.01 0.02 5 1 -0.13 0.02 0.08 0.26 -0.06 -0.13 0.32 -0.10 -0.16 6 1 -0.20 0.04 0.05 0.30 -0.08 -0.09 0.41 -0.03 -0.09 7 6 0.01 0.10 -0.04 -0.05 0.01 0.04 -0.07 0.04 0.04 8 6 -0.01 0.10 0.04 -0.07 -0.02 0.05 0.05 0.03 -0.03 9 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 -0.02 0.00 10 6 0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 -0.01 -0.01 11 1 0.39 0.05 0.28 0.20 -0.03 -0.13 0.36 -0.04 -0.12 12 1 -0.39 0.05 -0.28 0.30 0.04 -0.16 -0.27 -0.02 0.07 13 1 -0.04 -0.20 0.06 0.00 -0.04 0.00 0.00 -0.09 0.04 14 1 0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 -0.07 -0.04 15 1 0.15 -0.31 0.10 0.38 0.07 -0.14 -0.26 -0.12 0.13 16 1 -0.15 -0.31 -0.10 0.27 -0.03 -0.08 0.38 -0.14 -0.17 22 23 24 A A A Frequencies -- 1132.4099 1176.4499 1247.8717 Red. masses -- 1.4927 1.2992 1.1549 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3242 3.2338 0.8767 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.14 -0.46 -0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 3 1 0.03 0.44 -0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 4 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 6 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 7 6 0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.05 0.00 -0.05 8 6 -0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 9 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 10 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 11 1 -0.03 0.00 0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 12 1 0.03 0.00 -0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 13 1 0.01 0.01 -0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 14 1 -0.01 0.01 0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 15 1 0.07 0.04 -0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 16 1 -0.07 0.04 0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0919 1306.1563 1324.1643 Red. masses -- 1.1635 1.0426 1.1123 Frc consts -- 1.1552 1.0480 1.1491 IR Inten -- 4.1894 0.3231 23.8856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 2 1 0.03 0.00 -0.02 0.08 0.43 0.23 0.07 0.39 0.29 3 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 -0.15 0.41 -0.26 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 5 1 0.03 0.00 -0.02 0.08 -0.43 0.23 -0.07 0.39 -0.28 6 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 0.15 0.41 0.26 7 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 11 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 12 1 -0.16 0.02 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 13 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 14 1 0.19 0.29 0.16 0.00 0.01 0.01 0.00 -0.01 0.00 15 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 0.01 0.02 -0.01 16 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 -0.01 0.02 0.01 28 29 30 A A A Frequencies -- 1328.2346 1388.7422 1444.1239 Red. masses -- 1.1035 2.1698 3.9027 Frc consts -- 1.1471 2.4655 4.7953 IR Inten -- 9.6783 15.5419 1.3728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 0.01 -0.07 0.26 0.03 2 1 0.00 0.00 0.01 0.05 -0.02 -0.08 0.14 -0.04 -0.31 3 1 0.00 0.02 -0.01 0.08 -0.03 0.02 0.30 -0.06 0.12 4 6 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.07 -0.26 0.03 5 1 0.00 0.00 -0.01 0.05 0.02 -0.08 0.14 0.04 -0.31 6 1 0.00 0.02 0.01 0.08 0.03 0.02 0.30 0.05 0.12 7 6 0.03 0.02 0.03 -0.10 -0.07 -0.12 0.03 -0.08 -0.06 8 6 -0.03 0.02 -0.03 -0.10 0.07 -0.12 0.03 0.08 -0.06 9 6 -0.02 0.03 -0.03 0.07 0.12 0.06 0.05 -0.21 0.04 10 6 0.02 0.03 0.03 0.07 -0.12 0.06 0.05 0.21 0.04 11 1 -0.26 0.01 -0.42 0.25 -0.06 0.41 -0.24 -0.02 -0.05 12 1 0.26 0.00 0.42 0.25 0.06 0.41 -0.24 0.02 -0.05 13 1 0.05 -0.17 0.05 0.15 -0.18 0.18 -0.09 0.03 0.02 14 1 -0.06 -0.17 -0.05 0.15 0.18 0.18 -0.09 -0.03 0.02 15 1 0.15 -0.44 0.09 0.01 -0.32 0.01 -0.25 -0.08 0.09 16 1 -0.15 -0.44 -0.09 0.01 0.32 0.01 -0.25 0.08 0.09 31 32 33 A A A Frequencies -- 1606.0760 1609.9239 2704.6602 Red. masses -- 8.9509 7.0510 1.0872 Frc consts -- 13.6034 10.7674 4.6857 IR Inten -- 1.5999 0.1670 0.7421 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.00 -0.01 -0.02 0.01 -0.02 0.00 -0.05 2 1 -0.11 0.00 -0.18 0.06 0.03 -0.02 0.24 -0.27 0.33 3 1 0.08 0.00 0.19 0.00 0.02 -0.02 0.06 0.26 0.39 4 6 0.01 -0.39 -0.01 0.01 0.00 -0.01 0.02 0.00 0.05 5 1 -0.11 0.01 -0.18 -0.05 0.03 0.02 -0.24 -0.27 -0.33 6 1 0.08 0.00 0.19 0.00 0.02 0.01 -0.06 0.26 -0.39 7 6 0.12 0.15 0.13 0.20 0.18 0.20 0.00 0.01 -0.01 8 6 0.12 -0.14 0.12 -0.20 0.19 -0.20 0.00 0.01 0.01 9 6 -0.14 0.34 -0.12 0.25 -0.21 0.24 0.00 0.00 0.00 10 6 -0.15 -0.35 -0.13 -0.25 -0.20 -0.23 0.00 0.00 0.00 11 1 0.05 0.10 0.04 -0.02 0.16 -0.09 -0.01 -0.09 0.00 12 1 0.05 -0.09 0.05 0.02 0.16 0.09 0.01 -0.08 0.00 13 1 0.01 0.03 -0.07 -0.08 0.37 0.00 0.02 0.02 0.03 14 1 0.01 -0.02 -0.07 0.08 0.37 0.00 -0.02 0.02 -0.03 15 1 0.11 0.13 0.01 -0.09 -0.16 -0.09 -0.05 -0.05 -0.14 16 1 0.12 -0.14 0.02 0.09 -0.16 0.09 0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.7132 2711.7352 2735.7898 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4365 10.0170 86.9446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.06 2 1 0.03 -0.04 0.04 0.06 -0.07 0.09 0.24 -0.29 0.34 3 1 0.00 0.02 0.02 0.01 0.07 0.10 0.06 0.27 0.39 4 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.06 5 1 0.03 0.03 0.04 -0.06 -0.07 -0.09 0.24 0.29 0.34 6 1 0.00 -0.01 0.02 -0.01 0.07 -0.10 0.06 -0.27 0.39 7 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 8 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 9 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 11 1 0.05 0.36 -0.01 0.05 0.36 -0.01 -0.01 -0.06 0.00 12 1 0.05 -0.35 -0.01 -0.05 0.37 0.01 -0.01 0.06 0.00 13 1 0.09 0.08 0.11 -0.11 -0.10 -0.14 -0.02 -0.02 -0.02 14 1 0.09 -0.08 0.11 0.11 -0.10 0.14 -0.02 0.02 -0.02 15 1 -0.18 -0.16 -0.52 0.17 0.16 0.49 0.01 0.01 0.03 16 1 -0.18 0.16 -0.53 -0.16 0.16 -0.48 0.01 -0.01 0.03 37 38 39 A A A Frequencies -- 2752.0712 2758.4507 2762.5960 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7881 4.7207 4.7288 IR Inten -- 65.8731 90.8966 28.2940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 2 1 -0.01 0.01 -0.02 -0.19 0.19 -0.28 0.11 -0.12 0.16 3 1 0.01 0.02 0.04 0.07 0.21 0.35 -0.04 -0.13 -0.21 4 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 5 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 -0.11 -0.11 -0.16 6 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 7 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 8 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 10 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 11 1 0.02 0.16 -0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 12 1 -0.02 0.16 0.01 0.03 -0.28 -0.03 -0.06 0.50 0.05 13 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.02 14 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 0.02 -0.02 0.03 15 1 0.04 0.03 0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 16 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7506 2771.6770 2774.1526 Red. masses -- 1.0705 1.0499 1.0525 Frc consts -- 4.8178 4.7522 4.7723 IR Inten -- 117.8946 24.8404 140.7585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 2 1 0.07 -0.08 0.11 0.12 -0.13 0.18 -0.21 0.22 -0.31 3 1 -0.03 -0.10 -0.17 -0.04 -0.11 -0.20 0.07 0.22 0.37 4 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 5 1 0.07 0.07 0.11 0.13 0.13 0.18 0.21 0.22 0.31 6 1 -0.03 0.10 -0.16 -0.04 0.12 -0.20 -0.07 0.22 -0.37 7 6 0.01 0.00 0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 8 6 0.01 0.00 0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 9 6 0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.09 0.01 0.06 0.51 -0.05 0.03 0.25 -0.03 12 1 -0.01 0.10 0.02 0.06 -0.51 -0.05 -0.03 0.26 0.03 13 1 -0.34 -0.29 -0.42 -0.04 -0.03 -0.05 -0.04 -0.03 -0.05 14 1 -0.33 0.29 -0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 15 1 -0.07 -0.07 -0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 16 1 -0.07 0.07 -0.20 0.09 -0.12 0.29 0.06 -0.07 0.18 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24598 466.82733 734.98510 X 0.99964 0.00059 0.02684 Y -0.00059 1.00000 -0.00004 Z -0.02684 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11784 Rotational constants (GHZ): 4.39917 3.86597 2.45548 1 imaginary frequencies ignored. Zero-point vibrational energy 339293.4 (Joules/Mol) 81.09308 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.51 288.54 391.66 510.77 585.27 (Kelvin) 672.36 852.30 952.30 1025.70 1146.35 1241.85 1291.93 1329.74 1333.71 1373.63 1400.69 1490.02 1507.61 1571.51 1572.11 1629.28 1692.65 1795.41 1867.66 1879.27 1905.17 1911.03 1998.09 2077.77 2310.78 2316.32 3891.40 3897.23 3901.58 3936.19 3959.61 3968.79 3974.75 3976.42 3987.82 3991.38 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099764 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.778 77.513 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.816 11.938 Vibration 1 0.616 1.908 2.738 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.725 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.323 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129314D-45 -45.888354 -105.661840 Total V=0 0.357447D+14 13.553212 31.207424 Vib (Bot) 0.329429D-58 -58.482238 -134.660328 Vib (Bot) 1 0.140121D+01 0.146502 0.337334 Vib (Bot) 2 0.994069D+00 -0.002583 -0.005948 Vib (Bot) 3 0.709151D+00 -0.149261 -0.343687 Vib (Bot) 4 0.518020D+00 -0.285654 -0.657742 Vib (Bot) 5 0.435978D+00 -0.360536 -0.830164 Vib (Bot) 6 0.361757D+00 -0.441583 -1.016783 Vib (Bot) 7 0.254041D+00 -0.595097 -1.370261 Vib (V=0) 0.910602D+01 0.959329 2.208936 Vib (V=0) 1 0.198774D+01 0.298360 0.687000 Vib (V=0) 2 0.161273D+01 0.207562 0.477930 Vib (V=0) 3 0.136770D+01 0.135989 0.313127 Vib (V=0) 4 0.121996D+01 0.086346 0.198819 Vib (V=0) 5 0.116338D+01 0.065723 0.151332 Vib (V=0) 6 0.111714D+01 0.048110 0.110776 Vib (V=0) 7 0.106084D+01 0.025648 0.059057 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134303D+06 5.128086 11.807854 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007729 -0.000049205 0.000000728 2 1 -0.000013828 0.000002494 0.000014971 3 1 -0.000020116 -0.000003636 -0.000000587 4 6 0.000041005 0.000042150 -0.000017571 5 1 -0.000014210 0.000005051 0.000005038 6 1 -0.000019009 0.000002811 0.000005106 7 6 -0.000002252 0.000021241 0.000024409 8 6 0.000036394 -0.000039697 0.000038053 9 6 -0.000024486 0.000044890 -0.000040646 10 6 -0.000010273 -0.000016752 -0.000013693 11 1 0.000003060 -0.000003212 0.000002196 12 1 -0.000003167 -0.000002460 0.000003186 13 1 0.000000832 0.000001857 -0.000003192 14 1 -0.000000499 -0.000001373 -0.000002151 15 1 0.000015275 0.000003793 -0.000009515 16 1 0.000003546 -0.000007954 -0.000006332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049205 RMS 0.000019634 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059509 RMS 0.000009120 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 --- -0.09026 0.00163 0.00608 0.00750 0.01014 Eigenvalues --- 0.01212 0.01511 0.01637 0.01832 0.02025 Eigenvalues --- 0.02110 0.02494 0.02569 0.02856 0.03122 Eigenvalues --- 0.03857 0.04315 0.04541 0.04727 0.04995 Eigenvalues --- 0.05854 0.06108 0.06644 0.07547 0.09851 Eigenvalues --- 0.10826 0.10930 0.12408 0.21566 0.22344 Eigenvalues --- 0.24863 0.26001 0.26486 0.26978 0.27075 Eigenvalues --- 0.27184 0.27694 0.27818 0.39958 0.54327 Eigenvalues --- 0.55791 0.63911 Eigenvectors required to have negative eigenvalues: R9 R4 D35 D36 A34 1 0.56838 0.51408 0.20776 0.18970 0.17060 D41 R17 R3 D42 R5 1 -0.16598 0.15463 -0.15154 -0.14979 0.14002 Angle between quadratic step and forces= 73.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035233 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 R2 2.04718 0.00001 0.00000 0.00002 0.00002 2.04720 R3 2.61103 0.00005 0.00000 0.00011 0.00011 2.61114 R4 3.99690 -0.00001 0.00000 -0.00063 -0.00063 3.99626 R5 4.40910 0.00000 0.00000 -0.00071 -0.00071 4.40839 R6 4.30083 -0.00001 0.00000 -0.00096 -0.00096 4.29987 R7 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R8 2.04722 0.00000 0.00000 -0.00003 -0.00003 2.04720 R9 3.99585 0.00000 0.00000 0.00041 0.00041 3.99626 R10 4.40817 0.00000 0.00000 0.00021 0.00021 4.40839 R11 2.60734 0.00002 0.00000 0.00003 0.00003 2.60738 R12 2.04457 0.00000 0.00000 -0.00004 -0.00004 2.04454 R13 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R14 2.60722 0.00006 0.00000 0.00016 0.00016 2.60738 R15 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R16 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R17 2.66666 -0.00001 0.00000 -0.00005 -0.00005 2.66661 R18 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R19 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 A1 1.99309 0.00000 0.00000 0.00016 0.00016 1.99325 A2 2.11024 0.00000 0.00000 -0.00012 -0.00012 2.11013 A3 1.56392 0.00000 0.00000 0.00009 0.00009 1.56401 A4 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A5 1.57233 -0.00001 0.00000 -0.00025 -0.00025 1.57209 A6 2.04317 0.00000 0.00000 -0.00020 -0.00020 2.04296 A7 1.91779 0.00000 0.00000 0.00011 0.00011 1.91790 A8 1.72088 0.00000 0.00000 0.00024 0.00024 1.72113 A9 2.11003 0.00000 0.00000 0.00009 0.00009 2.11013 A10 2.10571 0.00001 0.00000 0.00003 0.00003 2.10574 A11 1.91806 0.00000 0.00000 -0.00016 -0.00016 1.91790 A12 1.72160 -0.00001 0.00000 -0.00047 -0.00047 1.72113 A13 1.99314 0.00000 0.00000 0.00010 0.00010 1.99325 A14 1.56433 0.00000 0.00000 -0.00032 -0.00032 1.56401 A15 1.28235 0.00000 0.00000 0.00001 0.00001 1.28235 A16 1.57216 -0.00001 0.00000 -0.00007 -0.00007 1.57209 A17 2.04297 -0.00001 0.00000 0.00000 0.00000 2.04296 A18 1.74428 0.00000 0.00000 -0.00027 -0.00027 1.74401 A19 1.78129 0.00000 0.00000 0.00006 0.00006 1.78134 A20 2.11103 0.00000 0.00000 0.00010 0.00010 2.11113 A21 2.12525 0.00000 0.00000 -0.00004 -0.00004 2.12521 A22 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 A23 1.74392 -0.00001 0.00000 0.00009 0.00009 1.74401 A24 1.78122 0.00000 0.00000 0.00013 0.00013 1.78134 A25 2.11116 0.00000 0.00000 -0.00004 -0.00004 2.11113 A26 2.12525 0.00000 0.00000 -0.00004 -0.00004 2.12521 A27 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A28 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A29 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A30 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A31 2.10691 0.00000 0.00000 -0.00007 -0.00007 2.10684 A32 2.09682 0.00000 0.00000 0.00004 0.00004 2.09686 A33 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A34 1.41971 0.00000 0.00000 0.00024 0.00024 1.41994 D1 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D2 2.71351 0.00001 0.00000 0.00078 0.00078 2.71429 D3 -1.78102 0.00000 0.00000 0.00059 0.00059 -1.78043 D4 -1.32403 0.00000 0.00000 0.00038 0.00038 -1.32365 D5 -2.71430 -0.00001 0.00000 0.00001 0.00001 -2.71429 D6 -0.00067 0.00000 0.00000 0.00067 0.00067 0.00000 D7 1.78799 -0.00001 0.00000 0.00048 0.00048 1.78847 D8 2.24498 -0.00001 0.00000 0.00027 0.00027 2.24525 D9 1.78018 -0.00001 0.00000 0.00025 0.00025 1.78043 D10 -1.78938 0.00001 0.00000 0.00091 0.00091 -1.78847 D11 -0.00072 0.00000 0.00000 0.00072 0.00072 0.00000 D12 0.45627 0.00000 0.00000 0.00051 0.00051 0.45678 D13 1.32358 -0.00001 0.00000 0.00007 0.00007 1.32365 D14 -2.24598 0.00001 0.00000 0.00073 0.00073 -2.24525 D15 -0.45732 0.00000 0.00000 0.00054 0.00054 -0.45678 D16 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D17 3.05501 0.00000 0.00000 -0.00056 -0.00056 3.05445 D18 -1.04919 0.00000 0.00000 -0.00052 -0.00052 -1.04971 D19 -1.23509 0.00000 0.00000 -0.00041 -0.00041 -1.23549 D20 0.94390 0.00000 0.00000 -0.00036 -0.00036 0.94354 D21 0.90932 0.00000 0.00000 -0.00050 -0.00050 0.90882 D22 3.08831 0.00000 0.00000 -0.00046 -0.00046 3.08785 D23 -0.87157 0.00000 0.00000 0.00044 0.00044 -0.87113 D24 -0.90807 -0.00001 0.00000 -0.00075 -0.00075 -0.90882 D25 -3.08708 0.00000 0.00000 -0.00077 -0.00077 -3.08785 D26 -3.05377 0.00000 0.00000 -0.00068 -0.00068 -3.05445 D27 1.05041 0.00000 0.00000 -0.00070 -0.00070 1.04971 D28 1.23627 0.00000 0.00000 -0.00078 -0.00078 1.23549 D29 -0.94273 0.00000 0.00000 -0.00081 -0.00081 -0.94354 D30 0.87037 0.00001 0.00000 0.00076 0.00076 0.87113 D31 1.04058 0.00000 0.00000 0.00011 0.00011 1.04069 D32 -1.91875 0.00000 0.00000 0.00004 0.00004 -1.91871 D33 2.97156 0.00000 0.00000 0.00003 0.00003 2.97159 D34 0.01223 0.00000 0.00000 -0.00004 -0.00004 0.01219 D35 -0.58464 0.00001 0.00000 0.00039 0.00039 -0.58425 D36 2.73922 0.00001 0.00000 0.00032 0.00032 2.73953 D37 -1.04054 -0.00001 0.00000 -0.00015 -0.00015 -1.04069 D38 1.91879 0.00000 0.00000 -0.00008 -0.00008 1.91871 D39 -2.97124 -0.00001 0.00000 -0.00036 -0.00036 -2.97159 D40 -0.01190 0.00000 0.00000 -0.00029 -0.00029 -0.01219 D41 0.58445 -0.00001 0.00000 -0.00020 -0.00020 0.58425 D42 -2.73940 0.00000 0.00000 -0.00013 -0.00013 -2.73953 D43 -2.14216 0.00001 0.00000 0.00002 0.00002 -2.14214 D44 1.38475 0.00000 0.00000 0.00018 0.00018 1.38493 D45 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D46 2.96249 0.00000 0.00000 0.00012 0.00012 2.96261 D47 -2.96260 0.00000 0.00000 -0.00001 -0.00001 -2.96261 D48 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-4.669227D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0001 ! ! R4 R(1,8) 2.1151 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3332 -DE/DX = 0.0 ! ! R6 R(2,15) 2.2759 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,7) 2.1145 -DE/DX = 0.0 ! ! R10 R(4,16) 2.3327 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3797 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,16) 1.0856 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3797 -DE/DX = 0.0001 ! ! R15 R(8,12) 1.0819 -DE/DX = 0.0 ! ! R16 R(8,15) 1.0856 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4111 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0897 -DE/DX = 0.0 ! ! R19 R(10,14) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1956 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9081 -DE/DX = 0.0 ! ! A3 A(2,1,8) 89.6058 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6508 -DE/DX = 0.0 ! ! A5 A(3,1,8) 90.0879 -DE/DX = 0.0 ! ! A6 A(3,1,15) 117.0649 -DE/DX = 0.0 ! ! A7 A(4,1,8) 109.8814 -DE/DX = 0.0 ! ! A8 A(4,1,15) 98.5994 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.896 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.6481 -DE/DX = 0.0 ! ! A11 A(1,4,7) 109.8966 -DE/DX = 0.0 ! ! A12 A(1,4,16) 98.6404 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.1987 -DE/DX = 0.0 ! ! A14 A(5,4,7) 89.6295 -DE/DX = 0.0 ! ! A15 A(5,4,16) 73.473 -DE/DX = 0.0 ! ! A16 A(6,4,7) 90.0781 -DE/DX = 0.0 ! ! A17 A(6,4,16) 117.0535 -DE/DX = 0.0 ! ! A18 A(4,7,10) 99.9398 -DE/DX = 0.0 ! ! A19 A(4,7,11) 102.0601 -DE/DX = 0.0 ! ! A20 A(10,7,11) 120.9529 -DE/DX = 0.0 ! ! A21 A(10,7,16) 121.7677 -DE/DX = 0.0 ! ! A22 A(11,7,16) 113.363 -DE/DX = 0.0 ! ! A23 A(1,8,9) 99.9191 -DE/DX = 0.0 ! ! A24 A(1,8,12) 102.0562 -DE/DX = 0.0 ! ! A25 A(9,8,12) 120.9607 -DE/DX = 0.0 ! ! A26 A(9,8,15) 121.7677 -DE/DX = 0.0 ! ! A27 A(12,8,15) 113.3652 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.7148 -DE/DX = 0.0 ! ! A29 A(8,9,13) 120.1413 -DE/DX = 0.0 ! ! A30 A(10,9,13) 118.3392 -DE/DX = 0.0 ! ! A31 A(7,10,9) 120.717 -DE/DX = 0.0 ! ! A32 A(7,10,14) 120.1388 -DE/DX = 0.0 ! ! A33 A(9,10,14) 118.3395 -DE/DX = 0.0 ! ! A34 A(2,15,8) 81.3433 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0069 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 155.4726 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -102.045 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -75.8615 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -155.5177 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -0.0382 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 102.4442 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 128.6278 -DE/DX = 0.0 ! ! D9 D(8,1,4,5) 101.9967 -DE/DX = 0.0 ! ! D10 D(8,1,4,6) -102.5238 -DE/DX = 0.0 ! ! D11 D(8,1,4,7) -0.0415 -DE/DX = 0.0 ! ! D12 D(8,1,4,16) 26.1421 -DE/DX = 0.0 ! ! D13 D(15,1,4,5) 75.8354 -DE/DX = 0.0 ! ! D14 D(15,1,4,6) -128.6851 -DE/DX = 0.0 ! ! D15 D(15,1,4,7) -26.2027 -DE/DX = 0.0 ! ! D16 D(15,1,4,16) -0.0191 -DE/DX = 0.0 ! ! D17 D(2,1,8,9) 175.0392 -DE/DX = 0.0 ! ! D18 D(2,1,8,12) -60.1139 -DE/DX = 0.0 ! ! D19 D(3,1,8,9) -70.7652 -DE/DX = 0.0 ! ! D20 D(3,1,8,12) 54.0817 -DE/DX = 0.0 ! ! D21 D(4,1,8,9) 52.1004 -DE/DX = 0.0 ! ! D22 D(4,1,8,12) 176.9473 -DE/DX = 0.0 ! ! D23 D(8,2,15,1) -49.9374 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -52.0289 -DE/DX = 0.0 ! ! D25 D(1,4,7,11) -176.8766 -DE/DX = 0.0 ! ! D26 D(5,4,7,10) -174.9681 -DE/DX = 0.0 ! ! D27 D(5,4,7,11) 60.1841 -DE/DX = 0.0 ! ! D28 D(6,4,7,10) 70.8331 -DE/DX = 0.0 ! ! D29 D(6,4,7,11) -54.0146 -DE/DX = 0.0 ! ! D30 D(7,5,16,4) 49.8685 -DE/DX = 0.0 ! ! D31 D(4,7,10,9) 59.6207 -DE/DX = 0.0 ! ! D32 D(4,7,10,14) -109.9365 -DE/DX = 0.0 ! ! D33 D(11,7,10,9) 170.2578 -DE/DX = 0.0 ! ! D34 D(11,7,10,14) 0.7006 -DE/DX = 0.0 ! ! D35 D(16,7,10,9) -33.4973 -DE/DX = 0.0 ! ! D36 D(16,7,10,14) 156.9455 -DE/DX = 0.0 ! ! D37 D(1,8,9,10) -59.6185 -DE/DX = 0.0 ! ! D38 D(1,8,9,13) 109.9388 -DE/DX = 0.0 ! ! D39 D(12,8,9,10) -170.2394 -DE/DX = 0.0 ! ! D40 D(12,8,9,13) -0.682 -DE/DX = 0.0 ! ! D41 D(15,8,9,10) 33.4864 -DE/DX = 0.0 ! ! D42 D(15,8,9,13) -156.9562 -DE/DX = 0.0 ! ! D43 D(9,8,15,2) -122.7368 -DE/DX = 0.0 ! ! D44 D(12,8,15,2) 79.3403 -DE/DX = 0.0 ! ! D45 D(8,9,10,7) -0.0029 -DE/DX = 0.0 ! ! D46 D(8,9,10,14) 169.7384 -DE/DX = 0.0 ! ! D47 D(13,9,10,7) -169.7445 -DE/DX = 0.0 ! ! D48 D(13,9,10,14) -0.0032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RPM6|ZDO|C6H10|XL6813|20-Jan-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.5817246619,0.9592277562,-0.003326483|H,-0.09 25217311,0.3760822789,0.7667702022|H,-0.7606764734,0.4174299263,-0.924 2018839|C,-0.5129371128,2.3392095838,0.0000444603|H,0.0316221377,2.866 8748984,0.7730339592|H,-0.6362962987,2.9005384345,-0.9182843112|C,-2.3 208107808,3.1480322395,0.7406894968|C,-2.4613611008,0.3309432831,0.735 4093159|C,-3.2953048558,1.0796167542,-0.0692945998|C,-3.224978657,2.48 8994772,-0.0666845209|H,-2.1526185747,4.2115980539,0.6351573683|H,-2.3 995184446,-0.7436379595,0.6258520621|H,-3.896621485,0.5931387294,-0.83 68581848|H,-3.7746906723,3.0357480338,-0.8323612423|H,-2.1404987339,0. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 13:54:13 2017.