Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4652. 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 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\cope tutorial\anti2 opt HF _3-21G.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 -2.95616 -0.21912 -0.14653 H -2.97469 -1.29359 -0.15337 H -3.8729 0.27412 -0.40816 C -1.87024 0.45432 0.16896 H -1.89058 1.53105 0.1649 C -0.54383 -0.16932 0.52765 H -0.64934 -1.24628 0.6035 H -0.20997 0.19858 1.49284 C 0.54381 0.16939 -0.52755 H 0.20994 -0.19906 -1.49263 H 0.64903 1.2463 -0.60391 C 1.87013 -0.4541 -0.16876 H 1.89023 -1.53086 -0.16514 C 2.95628 0.21898 0.1465 H 2.97526 1.29344 0.15306 H 3.87307 -0.27463 0.40726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0855 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0847 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.306 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8256 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8682 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.675 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8038 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5132 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9646 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9765 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3479 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7103 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4028 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.352 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3392 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.411 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3455 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7098 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9668 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9816 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.4904 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8255 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6768 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.827 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8634 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3091 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9789 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0965 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1751 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.0997 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.7894 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.2416 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6415 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.246 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.7937 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.3232 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.9563 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.211 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9939 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 62.8013 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.9686 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.2485 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.9719 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -62.8608 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.9221 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.3489 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.657 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -55.7439 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 125.2502 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -174.2 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 6.7941 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0995 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1593 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9333 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1921 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956159 -0.219121 -0.146525 2 1 0 -2.974691 -1.293590 -0.153367 3 1 0 -3.872901 0.274123 -0.408155 4 6 0 -1.870235 0.454316 0.168962 5 1 0 -1.890583 1.531046 0.164903 6 6 0 -0.543834 -0.169316 0.527645 7 1 0 -0.649343 -1.246278 0.603500 8 1 0 -0.209966 0.198582 1.492839 9 6 0 0.543812 0.169394 -0.527548 10 1 0 0.209938 -0.199061 -1.492628 11 1 0 0.649034 1.246303 -0.603909 12 6 0 1.870125 -0.454095 -0.168761 13 1 0 1.890228 -1.530863 -0.165142 14 6 0 2.956283 0.218977 0.146500 15 1 0 2.975261 1.293444 0.153064 16 1 0 3.873071 -0.274627 0.407259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074651 0.000000 3 H 1.073385 1.824670 0.000000 4 C 1.316161 2.092581 2.091938 0.000000 5 H 2.072565 3.042229 2.416161 1.076930 0.000000 6 C 2.505254 2.763482 3.486409 1.508943 2.199215 7 H 2.634196 2.445880 3.704914 2.138088 3.073528 8 H 3.225456 3.546868 4.127539 2.138818 2.522568 9 C 3.542022 3.828864 4.419567 2.528622 2.873998 10 H 3.440431 3.624014 4.250830 2.741332 3.186356 11 H 3.918429 4.448081 4.629401 2.751598 2.668671 12 C 4.832052 4.917035 5.793959 3.863879 4.265565 13 H 5.020805 4.870716 6.044062 4.265401 4.876346 14 C 5.935888 6.128151 6.851893 4.832304 5.021352 15 H 6.128568 6.495273 6.946316 4.917644 4.871656 16 H 6.851871 6.945821 7.808080 5.794282 6.044741 6 7 8 9 10 6 C 0.000000 7 H 1.084773 0.000000 8 H 1.085549 1.752597 0.000000 9 C 1.552782 2.169566 2.156617 0.000000 10 H 2.156516 2.495752 3.040962 1.085638 0.000000 11 H 2.169637 3.058853 2.496388 1.084728 1.752628 12 C 2.528493 2.751665 2.741109 1.508832 2.138665 13 H 2.873747 2.668561 3.186016 2.198874 2.521763 14 C 3.542155 3.918719 3.440665 2.505357 3.225509 15 H 3.829361 4.448689 3.624830 2.763814 3.547236 16 H 4.419800 4.629778 4.251306 3.486400 4.127205 11 12 13 14 15 11 H 0.000000 12 C 2.138170 0.000000 13 H 3.073391 1.076962 0.000000 14 C 2.634751 1.316113 2.072567 0.000000 15 H 2.446745 2.092556 3.042246 1.074655 0.000000 16 H 3.705415 2.091841 2.416079 1.073378 1.824698 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 -2.956159 -0.219121 -0.146525 2 1 0 -2.974691 -1.293590 -0.153367 3 1 0 -3.872901 0.274123 -0.408155 4 6 0 -1.870235 0.454316 0.168962 5 1 0 -1.890583 1.531046 0.164903 6 6 0 -0.543834 -0.169316 0.527645 7 1 0 -0.649343 -1.246278 0.603500 8 1 0 -0.209966 0.198582 1.492839 9 6 0 0.543812 0.169394 -0.527548 10 1 0 0.209938 -0.199061 -1.492628 11 1 0 0.649034 1.246303 -0.603909 12 6 0 1.870125 -0.454095 -0.168761 13 1 0 1.890228 -1.530863 -0.165142 14 6 0 2.956283 0.218977 0.146500 15 1 0 2.975261 1.293444 0.153064 16 1 0 3.873071 -0.274627 0.407259 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9040579 1.3639169 1.3467078 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0966755324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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(RHF) = -231.692535195 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0018 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17276 -11.17255 -11.16817 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05402 -0.97644 -0.86631 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65915 -0.63805 -0.61330 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52799 -0.49669 -0.48255 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19660 0.28201 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34210 0.37388 0.37417 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43787 0.51322 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85535 0.90359 0.92872 Alpha virt. eigenvalues -- 0.94063 0.98692 0.99996 1.01562 1.01849 Alpha virt. eigenvalues -- 1.09458 1.10512 1.11894 1.12371 1.12461 Alpha virt. eigenvalues -- 1.19320 1.21509 1.27299 1.30305 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36846 1.39495 1.39596 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46178 1.62115 1.66275 1.72138 Alpha virt. eigenvalues -- 1.76264 1.81101 1.98567 2.16370 2.22790 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195571 0.399798 0.396006 0.544556 -0.040989 -0.080100 2 H 0.399798 0.469535 -0.021673 -0.054797 0.002310 -0.001950 3 H 0.396006 -0.021673 0.466161 -0.051136 -0.002115 0.002628 4 C 0.544556 -0.054797 -0.051136 5.268844 0.398240 0.273860 5 H -0.040989 0.002310 -0.002115 0.398240 0.459292 -0.040131 6 C -0.080100 -0.001950 0.002628 0.273860 -0.040131 5.462944 7 H 0.001783 0.002262 0.000055 -0.049632 0.002210 0.391656 8 H 0.000951 0.000058 -0.000059 -0.045496 -0.000553 0.382656 9 C 0.000763 0.000056 -0.000070 -0.082176 -0.000138 0.234559 10 H 0.000919 0.000062 -0.000010 0.000961 0.000209 -0.049135 11 H 0.000182 0.000003 0.000000 -0.000108 0.001402 -0.043497 12 C -0.000055 -0.000001 0.000001 0.004462 -0.000032 -0.082208 13 H 0.000002 0.000000 0.000000 -0.000033 0.000000 -0.000135 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000762 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001783 0.000951 0.000763 0.000919 0.000182 -0.000055 2 H 0.002262 0.000058 0.000056 0.000062 0.000003 -0.000001 3 H 0.000055 -0.000059 -0.000070 -0.000010 0.000000 0.000001 4 C -0.049632 -0.045496 -0.082176 0.000961 -0.000108 0.004462 5 H 0.002210 -0.000553 -0.000138 0.000209 0.001402 -0.000032 6 C 0.391656 0.382656 0.234559 -0.049135 -0.043497 -0.082208 7 H 0.499290 -0.022581 -0.043517 -0.001048 0.002814 -0.000101 8 H -0.022581 0.500961 -0.049115 0.003367 -0.001043 0.000956 9 C -0.043517 -0.049115 5.463055 0.382668 0.391655 0.273783 10 H -0.001048 0.003367 0.382668 0.501012 -0.022577 -0.045521 11 H 0.002814 -0.001043 0.391655 -0.022577 0.499233 -0.049609 12 C -0.000101 0.000956 0.273783 -0.045521 -0.049609 5.268844 13 H 0.001403 0.000209 -0.040182 -0.000556 0.002211 0.398244 14 C 0.000182 0.000918 -0.080053 0.000949 0.001784 0.544590 15 H 0.000003 0.000062 -0.001947 0.000057 0.002260 -0.054801 16 H 0.000000 -0.000010 0.002627 -0.000059 0.000055 -0.051150 13 14 15 16 1 C 0.000002 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 -0.000033 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000135 0.000762 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000062 -0.000010 9 C -0.040182 -0.080053 -0.001947 0.002627 10 H -0.000556 0.000949 0.000057 -0.000059 11 H 0.002211 0.001784 0.002260 0.000055 12 C 0.398244 0.544590 -0.054801 -0.051150 13 H 0.459349 -0.040984 0.002310 -0.002118 14 C -0.040984 5.195517 0.399799 0.396020 15 H 0.002310 0.399799 0.469525 -0.021667 16 H -0.002118 0.396020 -0.021667 0.466151 Mulliken charges: 1 1 C -0.419387 2 H 0.204338 3 H 0.210213 4 C -0.207489 5 H 0.220294 6 C -0.451892 7 H 0.215221 8 H 0.228721 9 C -0.451968 10 H 0.228703 11 H 0.215232 12 C -0.207400 13 H 0.220280 14 C -0.419431 15 H 0.204344 16 H 0.210221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004837 4 C 0.012805 6 C -0.007949 9 C -0.008033 12 C 0.012880 14 C -0.004865 Electronic spatial extent (au): = 910.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= -0.0013 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8976 YY= -36.1944 ZZ= -42.0931 XY= 0.0383 XZ= 1.6236 YZ= 0.2363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1641 YY= 2.8673 ZZ= -3.0314 XY= 0.0383 XZ= 1.6236 YZ= 0.2363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0138 YYY= 0.0012 ZZZ= -0.0010 XYY= -0.0003 XXY= 0.0004 XXZ= -0.0156 XZZ= -0.0024 YZZ= -0.0002 YYZ= -0.0027 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0398 YYYY= -93.2232 ZZZZ= -87.8385 XXXY= -3.8834 XXXZ= 36.1828 YYYX= 1.7145 YYYZ= 0.1174 ZZZX= 1.0171 ZZZY= 1.3300 XXYY= -183.1942 XXZZ= -217.8902 YYZZ= -33.4056 XXYZ= -1.2502 YYXZ= 0.6119 ZZXY= 0.2032 N-N= 2.130966755324D+02 E-N=-9.643684712288D+02 KE= 2.312829908364D+02 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 -0.000002779 0.000014522 0.000000452 2 1 0.000006140 -0.000002511 -0.000001068 3 1 0.000005940 0.000001103 0.000002706 4 6 -0.000007177 -0.000035253 0.000006556 5 1 0.000014150 0.000001566 -0.000001588 6 6 -0.000079038 -0.000009073 0.000025831 7 1 0.000002257 0.000006467 -0.000001749 8 1 0.000009218 0.000014053 -0.000004380 9 6 -0.000004614 -0.000009937 -0.000062872 10 1 0.000014340 0.000021084 0.000047274 11 1 0.000012446 0.000023035 0.000015234 12 6 -0.000004607 -0.000070965 -0.000063865 13 1 0.000006324 0.000014674 0.000035108 14 6 0.000049779 0.000026680 -0.000067251 15 1 -0.000012699 0.000000017 0.000030317 16 1 -0.000009680 0.000004539 0.000039294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079038 RMS 0.000028192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056101 RMS 0.000017881 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00649 0.01715 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27416 0.31457 0.31468 Eigenvalues --- 0.35322 0.35332 0.35424 0.35429 0.36364 Eigenvalues --- 0.36368 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62898 0.62910 RFO step: Lambda=-2.84678571D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038797 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00000 0.00001 0.00001 2.03080 R2 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02839 R3 2.48718 -0.00001 0.00000 -0.00002 -0.00002 2.48716 R4 2.03510 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85149 -0.00002 0.00000 -0.00008 -0.00008 2.85141 R6 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04991 R7 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 R8 2.93433 0.00006 0.00000 0.00020 0.00020 2.93454 R9 2.05156 -0.00005 0.00000 -0.00015 -0.00015 2.05141 R10 2.04984 0.00002 0.00000 0.00006 0.00006 2.04990 R11 2.85128 0.00003 0.00000 0.00009 0.00009 2.85137 R12 2.03516 -0.00001 0.00000 -0.00004 -0.00004 2.03512 R13 2.48709 0.00004 0.00000 0.00006 0.00006 2.48716 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.02992 0.00001 0.00000 0.00004 0.00004 2.02996 A2 2.12626 0.00000 0.00000 -0.00003 -0.00003 2.12623 A3 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12699 A4 2.08872 0.00000 0.00000 0.00004 0.00004 2.08877 A5 2.17824 0.00002 0.00000 0.00008 0.00008 2.17832 A6 2.01609 -0.00002 0.00000 -0.00012 -0.00012 2.01596 A7 1.91924 0.00000 0.00000 0.00005 0.00005 1.91930 A8 1.91945 0.00000 0.00000 -0.00003 -0.00003 1.91942 A9 1.94339 0.00001 0.00000 0.00002 0.00002 1.94341 A10 1.87990 0.00001 0.00000 0.00007 0.00007 1.87997 A11 1.90944 0.00000 0.00000 0.00004 0.00004 1.90948 A12 1.89110 -0.00001 0.00000 -0.00016 -0.00016 1.89094 A13 1.89088 -0.00001 0.00000 0.00003 0.00003 1.89090 A14 1.90958 -0.00001 0.00000 -0.00009 -0.00009 1.90949 A15 1.94334 0.00002 0.00000 0.00010 0.00010 1.94345 A16 1.87989 0.00001 0.00000 0.00006 0.00006 1.87995 A17 1.91928 0.00000 0.00000 0.00007 0.00007 1.91935 A18 1.91954 -0.00002 0.00000 -0.00017 -0.00017 1.91937 A19 2.01569 0.00004 0.00000 0.00020 0.00019 2.01588 A20 2.17862 -0.00004 0.00000 -0.00021 -0.00021 2.17841 A21 2.08875 0.00001 0.00000 -0.00001 -0.00001 2.08875 A22 2.12628 -0.00001 0.00000 -0.00005 -0.00005 2.12623 A23 2.12692 0.00001 0.00000 0.00006 0.00006 2.12698 A24 2.02998 0.00000 0.00000 0.00000 0.00000 2.02997 D1 -3.14122 0.00000 0.00000 -0.00013 -0.00013 -3.14136 D2 0.01914 0.00000 0.00000 -0.00002 -0.00002 0.01912 D3 -0.00306 0.00000 0.00000 -0.00008 -0.00008 -0.00314 D4 -3.12588 0.00000 0.00000 0.00003 0.00003 -3.12585 D5 -0.11850 0.00000 0.00000 0.00002 0.00002 -0.11847 D6 -2.18588 -0.00001 0.00000 -0.00008 -0.00008 -2.18596 D7 2.00087 0.00001 0.00000 0.00013 0.00013 2.00100 D8 3.04117 0.00000 0.00000 0.00013 0.00013 3.04130 D9 0.97378 -0.00001 0.00000 0.00003 0.00003 0.97381 D10 -1.12265 0.00001 0.00000 0.00024 0.00024 -1.12241 D11 -1.02898 0.00000 0.00000 0.00049 0.00049 -1.02849 D12 1.01597 0.00000 0.00000 0.00053 0.00053 1.01651 D13 3.14149 -0.00001 0.00000 0.00033 0.00033 -3.14137 D14 1.09609 0.00000 0.00000 0.00060 0.00060 1.09669 D15 3.14104 0.00001 0.00000 0.00064 0.00064 -3.14150 D16 -1.01663 0.00000 0.00000 0.00044 0.00044 -1.01619 D17 3.14110 0.00000 0.00000 0.00062 0.00062 -3.14146 D18 -1.09713 0.00001 0.00000 0.00066 0.00066 -1.09647 D19 1.02839 0.00000 0.00000 0.00046 0.00046 1.02884 D20 1.12310 -0.00001 0.00000 -0.00093 -0.00093 1.12217 D21 -2.00114 0.00001 0.00000 0.00040 0.00040 -2.00074 D22 -0.97291 -0.00002 0.00000 -0.00108 -0.00108 -0.97399 D23 2.18603 0.00001 0.00000 0.00026 0.00026 2.18629 D24 -3.04036 -0.00001 0.00000 -0.00109 -0.00109 -3.04145 D25 0.11858 0.00001 0.00000 0.00024 0.00024 0.11882 D26 -0.01919 0.00002 0.00000 0.00019 0.00019 -0.01900 D27 3.12692 -0.00005 0.00000 -0.00178 -0.00178 3.12514 D28 3.14043 0.00004 0.00000 0.00157 0.00157 -3.14118 D29 0.00335 -0.00002 0.00000 -0.00040 -0.00040 0.00296 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001725 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-1.423372D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0855 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0856 -DE/DX = -0.0001 ! ! R10 R(9,11) 1.0847 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.306 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8256 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8682 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.675 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8038 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5132 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9646 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9765 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3479 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7103 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4028 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.352 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3392 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.411 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3455 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7098 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9668 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9816 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.4904 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8255 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6768 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.827 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8634 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3091 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9789 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0965 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1751 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.0997 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.7894 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2416 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6415 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.246 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.7937 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.3232 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.9563 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.211 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0061 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.8013 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0314 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2485 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0281 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -62.8608 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9221 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3489 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.657 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -55.7439 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 125.2502 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.2 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.7941 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0995 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1593 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -180.0667 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956159 -0.219121 -0.146525 2 1 0 -2.974691 -1.293590 -0.153367 3 1 0 -3.872901 0.274123 -0.408155 4 6 0 -1.870235 0.454316 0.168962 5 1 0 -1.890583 1.531046 0.164903 6 6 0 -0.543834 -0.169316 0.527645 7 1 0 -0.649343 -1.246278 0.603500 8 1 0 -0.209966 0.198582 1.492839 9 6 0 0.543812 0.169394 -0.527548 10 1 0 0.209938 -0.199061 -1.492628 11 1 0 0.649034 1.246303 -0.603909 12 6 0 1.870125 -0.454095 -0.168761 13 1 0 1.890228 -1.530863 -0.165142 14 6 0 2.956283 0.218977 0.146500 15 1 0 2.975261 1.293444 0.153064 16 1 0 3.873071 -0.274627 0.407259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074651 0.000000 3 H 1.073385 1.824670 0.000000 4 C 1.316161 2.092581 2.091938 0.000000 5 H 2.072565 3.042229 2.416161 1.076930 0.000000 6 C 2.505254 2.763482 3.486409 1.508943 2.199215 7 H 2.634196 2.445880 3.704914 2.138088 3.073528 8 H 3.225456 3.546868 4.127539 2.138818 2.522568 9 C 3.542022 3.828864 4.419567 2.528622 2.873998 10 H 3.440431 3.624014 4.250830 2.741332 3.186356 11 H 3.918429 4.448081 4.629401 2.751598 2.668671 12 C 4.832052 4.917035 5.793959 3.863879 4.265565 13 H 5.020805 4.870716 6.044062 4.265401 4.876346 14 C 5.935888 6.128151 6.851893 4.832304 5.021352 15 H 6.128568 6.495273 6.946316 4.917644 4.871656 16 H 6.851871 6.945821 7.808080 5.794282 6.044741 6 7 8 9 10 6 C 0.000000 7 H 1.084773 0.000000 8 H 1.085549 1.752597 0.000000 9 C 1.552782 2.169566 2.156617 0.000000 10 H 2.156516 2.495752 3.040962 1.085638 0.000000 11 H 2.169637 3.058853 2.496388 1.084728 1.752628 12 C 2.528493 2.751665 2.741109 1.508832 2.138665 13 H 2.873747 2.668561 3.186016 2.198874 2.521763 14 C 3.542155 3.918719 3.440665 2.505357 3.225509 15 H 3.829361 4.448689 3.624830 2.763814 3.547236 16 H 4.419800 4.629778 4.251306 3.486400 4.127205 11 12 13 14 15 11 H 0.000000 12 C 2.138170 0.000000 13 H 3.073391 1.076962 0.000000 14 C 2.634751 1.316113 2.072567 0.000000 15 H 2.446745 2.092556 3.042246 1.074655 0.000000 16 H 3.705415 2.091841 2.416079 1.073378 1.824698 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 -2.956159 -0.219121 -0.146525 2 1 0 -2.974691 -1.293590 -0.153367 3 1 0 -3.872901 0.274123 -0.408155 4 6 0 -1.870235 0.454316 0.168962 5 1 0 -1.890583 1.531046 0.164903 6 6 0 -0.543834 -0.169316 0.527645 7 1 0 -0.649343 -1.246278 0.603500 8 1 0 -0.209966 0.198582 1.492839 9 6 0 0.543812 0.169394 -0.527548 10 1 0 0.209938 -0.199061 -1.492628 11 1 0 0.649034 1.246303 -0.603909 12 6 0 1.870125 -0.454095 -0.168761 13 1 0 1.890228 -1.530863 -0.165142 14 6 0 2.956283 0.218977 0.146500 15 1 0 2.975261 1.293444 0.153064 16 1 0 3.873071 -0.274627 0.407259 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9040579 1.3639169 1.3467078 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|HW2413|30-Nov-2015 |0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-2.956159,-0.219121,-0.146525|H,-2.974691,-1.2 9359,-0.153367|H,-3.872901,0.274123,-0.408155|C,-1.870235,0.454316,0.1 68962|H,-1.890583,1.531046,0.164903|C,-0.543834,-0.169316,0.527645|H,- 0.649343,-1.246278,0.6035|H,-0.209966,0.198582,1.492839|C,0.543812,0.1 69394,-0.527548|H,0.209938,-0.199061,-1.492628|H,0.649034,1.246303,-0. 603909|C,1.870125,-0.454095,-0.168761|H,1.890228,-1.530863,-0.165142|C ,2.956283,0.218977,0.1465|H,2.975261,1.293444,0.153064|H,3.873071,-0.2 74627,0.407259||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6925352|RMS D=4.016e-009|RMSF=2.819e-005|Dipole=0.0000777,-0.0000231,-0.0005091|Qu adrupole=0.1219965,2.131757,-2.2537535,0.0284424,1.2071229,0.1756596|P G=C01 [X(C6H10)]||@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 14:56:24 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\cope tutorial\anti2 opt HF_3-21G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.956159,-0.219121,-0.146525 H,0,-2.974691,-1.29359,-0.153367 H,0,-3.872901,0.274123,-0.408155 C,0,-1.870235,0.454316,0.168962 H,0,-1.890583,1.531046,0.164903 C,0,-0.543834,-0.169316,0.527645 H,0,-0.649343,-1.246278,0.6035 H,0,-0.209966,0.198582,1.492839 C,0,0.543812,0.169394,-0.527548 H,0,0.209938,-0.199061,-1.492628 H,0,0.649034,1.246303,-0.603909 C,0,1.870125,-0.454095,-0.168761 H,0,1.890228,-1.530863,-0.165142 C,0,2.956283,0.218977,0.1465 H,0,2.975261,1.293444,0.153064 H,0,3.873071,-0.274627,0.407259 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0734 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3162 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0769 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5089 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0848 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0855 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5528 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5088 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.077 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3161 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0747 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.306 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8256 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8682 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.675 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.8038 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.5132 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.9646 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.9765 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.3479 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.7103 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.4028 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.352 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.3392 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.411 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.3455 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.7098 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9668 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9816 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.4904 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 124.8255 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.6768 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.827 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8634 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.3091 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9789 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 1.0965 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1751 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.0997 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -6.7894 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -125.2416 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 114.6415 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 174.246 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 55.7937 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -64.3232 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) -58.9563 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) 58.211 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 179.9939 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 62.8013 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 179.9686 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -58.2485 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 179.9719 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) -62.8608 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) 58.9221 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 64.3489 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -114.657 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -55.7439 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 125.2502 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -174.2 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 6.7941 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -1.0995 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 179.1593 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.9333 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.1921 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956159 -0.219121 -0.146525 2 1 0 -2.974691 -1.293590 -0.153367 3 1 0 -3.872901 0.274123 -0.408155 4 6 0 -1.870235 0.454316 0.168962 5 1 0 -1.890583 1.531046 0.164903 6 6 0 -0.543834 -0.169316 0.527645 7 1 0 -0.649343 -1.246278 0.603500 8 1 0 -0.209966 0.198582 1.492839 9 6 0 0.543812 0.169394 -0.527548 10 1 0 0.209938 -0.199061 -1.492628 11 1 0 0.649034 1.246303 -0.603909 12 6 0 1.870125 -0.454095 -0.168761 13 1 0 1.890228 -1.530863 -0.165142 14 6 0 2.956283 0.218977 0.146500 15 1 0 2.975261 1.293444 0.153064 16 1 0 3.873071 -0.274627 0.407259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074651 0.000000 3 H 1.073385 1.824670 0.000000 4 C 1.316161 2.092581 2.091938 0.000000 5 H 2.072565 3.042229 2.416161 1.076930 0.000000 6 C 2.505254 2.763482 3.486409 1.508943 2.199215 7 H 2.634196 2.445880 3.704914 2.138088 3.073528 8 H 3.225456 3.546868 4.127539 2.138818 2.522568 9 C 3.542022 3.828864 4.419567 2.528622 2.873998 10 H 3.440431 3.624014 4.250830 2.741332 3.186356 11 H 3.918429 4.448081 4.629401 2.751598 2.668671 12 C 4.832052 4.917035 5.793959 3.863879 4.265565 13 H 5.020805 4.870716 6.044062 4.265401 4.876346 14 C 5.935888 6.128151 6.851893 4.832304 5.021352 15 H 6.128568 6.495273 6.946316 4.917644 4.871656 16 H 6.851871 6.945821 7.808080 5.794282 6.044741 6 7 8 9 10 6 C 0.000000 7 H 1.084773 0.000000 8 H 1.085549 1.752597 0.000000 9 C 1.552782 2.169566 2.156617 0.000000 10 H 2.156516 2.495752 3.040962 1.085638 0.000000 11 H 2.169637 3.058853 2.496388 1.084728 1.752628 12 C 2.528493 2.751665 2.741109 1.508832 2.138665 13 H 2.873747 2.668561 3.186016 2.198874 2.521763 14 C 3.542155 3.918719 3.440665 2.505357 3.225509 15 H 3.829361 4.448689 3.624830 2.763814 3.547236 16 H 4.419800 4.629778 4.251306 3.486400 4.127205 11 12 13 14 15 11 H 0.000000 12 C 2.138170 0.000000 13 H 3.073391 1.076962 0.000000 14 C 2.634751 1.316113 2.072567 0.000000 15 H 2.446745 2.092556 3.042246 1.074655 0.000000 16 H 3.705415 2.091841 2.416079 1.073378 1.824698 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 -2.956159 -0.219121 -0.146525 2 1 0 -2.974691 -1.293590 -0.153367 3 1 0 -3.872901 0.274123 -0.408155 4 6 0 -1.870235 0.454316 0.168962 5 1 0 -1.890583 1.531046 0.164903 6 6 0 -0.543834 -0.169316 0.527645 7 1 0 -0.649343 -1.246278 0.603500 8 1 0 -0.209966 0.198582 1.492839 9 6 0 0.543812 0.169394 -0.527548 10 1 0 0.209938 -0.199061 -1.492628 11 1 0 0.649034 1.246303 -0.603909 12 6 0 1.870125 -0.454095 -0.168761 13 1 0 1.890228 -1.530863 -0.165142 14 6 0 2.956283 0.218977 0.146500 15 1 0 2.975261 1.293444 0.153064 16 1 0 3.873071 -0.274627 0.407259 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9040579 1.3639169 1.3467078 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0966755324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\cope tutorial\anti2 opt HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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(RHF) = -231.692535195 A.U. after 1 cycles NFock= 1 Conv=0.61D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4697428. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+01 2.74D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.10D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 8.39D-09 3.37D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.03D-09 8.69D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.06D-12 4.51D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.40D-13 7.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 29 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.81D+00 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. Keep R1 ints in memory in canonical form, NReq=4697796. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 3.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 9.35D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-12 2.72D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. Isotropic polarizability for W= 0.000000 57.78 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17276 -11.17255 -11.16817 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05402 -0.97644 -0.86631 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65915 -0.63805 -0.61330 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52799 -0.49669 -0.48255 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19660 0.28201 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34210 0.37388 0.37417 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43787 0.51322 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85535 0.90359 0.92872 Alpha virt. eigenvalues -- 0.94063 0.98692 0.99996 1.01562 1.01849 Alpha virt. eigenvalues -- 1.09458 1.10512 1.11894 1.12371 1.12461 Alpha virt. eigenvalues -- 1.19320 1.21509 1.27299 1.30305 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36846 1.39495 1.39596 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46178 1.62115 1.66275 1.72138 Alpha virt. eigenvalues -- 1.76264 1.81101 1.98567 2.16370 2.22790 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195570 0.399798 0.396006 0.544556 -0.040989 -0.080100 2 H 0.399798 0.469535 -0.021673 -0.054797 0.002310 -0.001950 3 H 0.396006 -0.021673 0.466161 -0.051136 -0.002115 0.002628 4 C 0.544556 -0.054797 -0.051136 5.268844 0.398240 0.273860 5 H -0.040989 0.002310 -0.002115 0.398240 0.459292 -0.040131 6 C -0.080100 -0.001950 0.002628 0.273860 -0.040131 5.462944 7 H 0.001783 0.002262 0.000055 -0.049632 0.002210 0.391656 8 H 0.000951 0.000058 -0.000059 -0.045496 -0.000553 0.382656 9 C 0.000763 0.000056 -0.000070 -0.082176 -0.000138 0.234559 10 H 0.000919 0.000062 -0.000010 0.000961 0.000209 -0.049135 11 H 0.000182 0.000003 0.000000 -0.000108 0.001402 -0.043497 12 C -0.000055 -0.000001 0.000001 0.004462 -0.000032 -0.082208 13 H 0.000002 0.000000 0.000000 -0.000033 0.000000 -0.000135 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000762 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001783 0.000951 0.000763 0.000919 0.000182 -0.000055 2 H 0.002262 0.000058 0.000056 0.000062 0.000003 -0.000001 3 H 0.000055 -0.000059 -0.000070 -0.000010 0.000000 0.000001 4 C -0.049632 -0.045496 -0.082176 0.000961 -0.000108 0.004462 5 H 0.002210 -0.000553 -0.000138 0.000209 0.001402 -0.000032 6 C 0.391656 0.382656 0.234559 -0.049135 -0.043497 -0.082208 7 H 0.499290 -0.022581 -0.043517 -0.001048 0.002814 -0.000101 8 H -0.022581 0.500961 -0.049115 0.003367 -0.001043 0.000956 9 C -0.043517 -0.049115 5.463055 0.382668 0.391655 0.273783 10 H -0.001048 0.003367 0.382668 0.501012 -0.022577 -0.045521 11 H 0.002814 -0.001043 0.391655 -0.022577 0.499233 -0.049609 12 C -0.000101 0.000956 0.273783 -0.045521 -0.049609 5.268843 13 H 0.001403 0.000209 -0.040182 -0.000556 0.002211 0.398244 14 C 0.000182 0.000918 -0.080053 0.000949 0.001784 0.544590 15 H 0.000003 0.000062 -0.001947 0.000057 0.002260 -0.054801 16 H 0.000000 -0.000010 0.002627 -0.000059 0.000055 -0.051150 13 14 15 16 1 C 0.000002 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 -0.000033 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000135 0.000762 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000062 -0.000010 9 C -0.040182 -0.080053 -0.001947 0.002627 10 H -0.000556 0.000949 0.000057 -0.000059 11 H 0.002211 0.001784 0.002260 0.000055 12 C 0.398244 0.544590 -0.054801 -0.051150 13 H 0.459349 -0.040984 0.002310 -0.002118 14 C -0.040984 5.195517 0.399799 0.396020 15 H 0.002310 0.399799 0.469525 -0.021667 16 H -0.002118 0.396020 -0.021667 0.466151 Mulliken charges: 1 1 C -0.419387 2 H 0.204338 3 H 0.210213 4 C -0.207489 5 H 0.220294 6 C -0.451892 7 H 0.215221 8 H 0.228721 9 C -0.451968 10 H 0.228703 11 H 0.215232 12 C -0.207400 13 H 0.220280 14 C -0.419431 15 H 0.204344 16 H 0.210221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004837 4 C 0.012805 6 C -0.007949 9 C -0.008033 12 C 0.012880 14 C -0.004865 APT charges: 1 1 C -0.143428 2 H 0.036940 3 H 0.029268 4 C 0.024127 5 H 0.011290 6 C 0.081313 7 H -0.020741 8 H -0.018761 9 C 0.081264 10 H -0.018776 11 H -0.020741 12 C 0.024215 13 H 0.011265 14 C -0.143435 15 H 0.036941 16 H 0.029260 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077220 4 C 0.035417 6 C 0.041811 9 C 0.041747 12 C 0.035480 14 C -0.077234 Electronic spatial extent (au): = 910.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= -0.0013 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8976 YY= -36.1944 ZZ= -42.0931 XY= 0.0383 XZ= 1.6236 YZ= 0.2363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1641 YY= 2.8673 ZZ= -3.0314 XY= 0.0383 XZ= 1.6236 YZ= 0.2363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0138 YYY= 0.0012 ZZZ= -0.0010 XYY= -0.0003 XXY= 0.0004 XXZ= -0.0156 XZZ= -0.0024 YZZ= -0.0002 YYZ= -0.0027 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0398 YYYY= -93.2232 ZZZZ= -87.8385 XXXY= -3.8834 XXXZ= 36.1828 YYYX= 1.7145 YYYZ= 0.1174 ZZZX= 1.0171 ZZZY= 1.3300 XXYY= -183.1942 XXZZ= -217.8902 YYZZ= -33.4056 XXYZ= -1.2502 YYXZ= 0.6119 ZZXY= 0.2032 N-N= 2.130966755324D+02 E-N=-9.643684712350D+02 KE= 2.312829908334D+02 Exact polarizability: 85.794 10.683 54.910 11.163 2.513 32.641 Approx polarizability: 61.361 9.979 50.812 9.474 3.050 29.386 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 --- -2.9170 -1.6187 -0.0004 -0.0003 -0.0001 2.7780 Low frequencies --- 71.3379 85.7571 116.2104 Diagonal vibrational polarizability: 1.3843421 0.6872349 4.7875546 Diagonal vibrational hyperpolarizability: -0.0649972 0.0150994 -0.0002409 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 -- 71.3376 85.7571 116.2104 Red. masses -- 2.6549 2.7319 2.4547 Frc consts -- 0.0080 0.0118 0.0195 IR Inten -- 0.0091 0.0637 0.0000 Raman Activ -- 0.0000 0.0000 12.3580 Depolar (P) -- 0.7464 0.7414 0.7423 Depolar (U) -- 0.8548 0.8515 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 0.13 -0.02 -0.10 2 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 0.24 -0.02 -0.27 3 1 -0.07 -0.05 0.24 0.01 0.33 0.12 0.11 -0.07 -0.11 4 6 0.02 0.00 -0.10 0.06 0.00 0.04 0.03 0.04 0.12 5 1 0.06 0.00 -0.33 0.20 0.01 0.13 -0.06 0.04 0.29 6 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 0.06 0.09 0.10 7 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 0.07 0.10 0.28 8 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 0.18 0.25 -0.01 9 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 -0.06 -0.09 -0.10 10 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 -0.18 -0.25 0.01 11 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 -0.07 -0.10 -0.28 12 6 0.02 0.00 -0.10 0.06 0.00 0.04 -0.03 -0.04 -0.12 13 1 0.06 0.00 -0.33 0.20 0.01 0.13 0.06 -0.04 -0.29 14 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 -0.13 0.02 0.10 15 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 -0.24 0.02 0.27 16 1 -0.07 -0.05 0.24 0.01 0.33 0.12 -0.11 0.07 0.11 4 5 6 A A A Frequencies -- 248.8989 376.4657 444.6637 Red. masses -- 1.7816 2.5306 1.9624 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4330 0.0000 0.0000 Raman Activ -- 0.0000 11.2634 6.8864 Depolar (P) -- 0.7168 0.4791 0.5547 Depolar (U) -- 0.8351 0.6478 0.7136 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.16 0.00 0.02 0.07 -0.05 0.04 2 1 0.16 -0.04 -0.27 0.12 0.00 0.28 0.37 -0.05 -0.02 3 1 -0.09 -0.10 0.27 0.21 -0.02 -0.17 -0.09 -0.29 0.15 4 6 -0.04 0.02 0.10 0.17 0.00 -0.04 -0.03 0.15 -0.02 5 1 -0.17 0.01 0.41 0.29 0.00 -0.28 -0.14 0.14 0.10 6 6 0.03 0.04 -0.14 0.06 -0.08 0.00 -0.07 0.03 -0.08 7 1 0.04 0.03 -0.20 0.04 -0.09 -0.17 -0.23 0.04 -0.24 8 1 0.10 -0.05 -0.13 0.10 -0.22 0.04 -0.09 -0.18 0.01 9 6 0.03 0.04 -0.14 -0.06 0.08 0.00 0.07 -0.03 0.08 10 1 0.10 -0.05 -0.13 -0.10 0.22 -0.04 0.09 0.18 -0.01 11 1 0.04 0.03 -0.20 -0.04 0.09 0.17 0.23 -0.03 0.24 12 6 -0.04 0.02 0.10 -0.17 0.00 0.04 0.03 -0.15 0.02 13 1 -0.17 0.01 0.41 -0.29 0.00 0.28 0.14 -0.14 -0.10 14 6 0.01 -0.04 0.03 -0.16 0.00 -0.02 -0.07 0.05 -0.04 15 1 0.16 -0.04 -0.27 -0.12 0.00 -0.28 -0.37 0.06 0.02 16 1 -0.09 -0.10 0.27 -0.21 0.02 0.17 0.09 0.29 -0.15 7 8 9 A A A Frequencies -- 505.4526 682.3389 744.8456 Red. masses -- 1.9492 1.5749 1.4538 Frc consts -- 0.2934 0.4320 0.4752 IR Inten -- 2.7345 0.0000 32.9118 Raman Activ -- 0.0000 23.8515 0.0000 Depolar (P) -- 0.4376 0.5538 0.7098 Depolar (U) -- 0.6088 0.7128 0.8303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 2 1 -0.32 0.03 -0.18 -0.05 -0.01 0.31 0.15 0.01 -0.27 3 1 -0.01 0.26 0.10 0.07 -0.08 -0.50 -0.14 -0.04 0.48 4 6 0.00 -0.13 0.00 -0.09 0.04 0.10 0.04 0.02 -0.12 5 1 -0.02 -0.13 0.10 -0.03 0.04 -0.21 -0.01 0.01 0.18 6 6 0.10 0.06 0.01 -0.03 -0.02 0.06 -0.03 -0.03 0.05 7 1 0.29 0.06 0.20 -0.10 -0.02 -0.10 -0.07 -0.01 0.21 8 1 0.05 0.28 -0.06 0.09 -0.18 0.08 -0.16 0.14 0.03 9 6 0.10 0.06 0.01 0.03 0.02 -0.06 -0.03 -0.03 0.05 10 1 0.05 0.28 -0.06 -0.09 0.18 -0.08 -0.16 0.14 0.03 11 1 0.29 0.06 0.20 0.10 0.02 0.10 -0.07 -0.01 0.21 12 6 0.00 -0.13 0.00 0.09 -0.04 -0.10 0.04 0.02 -0.12 13 1 -0.02 -0.13 0.10 0.03 -0.04 0.21 -0.01 0.01 0.18 14 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 15 1 -0.32 0.03 -0.18 0.05 0.01 -0.31 0.15 0.01 -0.27 16 1 -0.01 0.26 0.10 -0.07 0.08 0.50 -0.14 -0.04 0.49 10 11 12 A A A Frequencies -- 854.5646 975.4345 1027.8766 Red. masses -- 1.2446 2.9020 1.7805 Frc consts -- 0.5355 1.6268 1.1084 IR Inten -- 5.0256 0.3723 0.0000 Raman Activ -- 0.0000 0.0000 9.6669 Depolar (P) -- 0.4012 0.4720 0.2243 Depolar (U) -- 0.5726 0.6413 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 2 1 -0.09 -0.01 -0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 3 1 -0.03 0.05 0.12 -0.31 -0.36 -0.07 0.30 0.34 -0.10 4 6 0.00 -0.01 -0.04 -0.10 0.11 -0.03 0.03 -0.05 0.05 5 1 -0.08 -0.01 0.00 -0.04 0.12 -0.01 -0.18 -0.06 -0.03 6 6 0.05 0.05 0.06 0.19 -0.10 0.05 -0.06 0.11 -0.08 7 1 0.04 0.01 -0.45 0.13 -0.09 0.13 -0.22 0.12 -0.16 8 1 -0.15 -0.38 0.28 0.25 -0.06 0.02 -0.08 -0.04 -0.02 9 6 0.05 0.05 0.06 0.19 -0.10 0.05 0.06 -0.11 0.08 10 1 -0.15 -0.38 0.28 0.25 -0.06 0.02 0.08 0.04 0.02 11 1 0.04 0.01 -0.45 0.13 -0.09 0.13 0.22 -0.12 0.16 12 6 0.00 -0.01 -0.04 -0.10 0.11 -0.03 -0.03 0.05 -0.05 13 1 -0.08 -0.01 0.00 -0.04 0.12 -0.01 0.18 0.06 0.03 14 6 -0.02 -0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 15 1 -0.09 -0.01 -0.07 0.25 0.00 0.05 0.34 0.03 0.05 16 1 -0.03 0.05 0.12 -0.31 -0.36 -0.07 -0.30 -0.34 0.10 13 14 15 A A A Frequencies -- 1050.5122 1095.1671 1112.1600 Red. masses -- 2.8347 1.6687 1.2407 Frc consts -- 1.8432 1.1792 0.9042 IR Inten -- 0.0000 0.0001 152.9897 Raman Activ -- 14.2816 9.5412 0.0003 Depolar (P) -- 0.5896 0.2238 0.4469 Depolar (U) -- 0.7418 0.3657 0.6177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 0.03 0.00 -0.10 2 1 -0.12 -0.02 -0.03 -0.20 -0.02 0.06 -0.15 0.00 0.56 3 1 -0.05 0.00 0.01 -0.04 0.12 0.44 -0.10 -0.01 0.32 4 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 0.01 5 1 -0.21 0.05 -0.11 -0.16 0.01 -0.08 -0.05 0.00 0.22 6 6 0.25 0.08 -0.09 -0.01 0.01 0.16 0.00 0.00 0.00 7 1 0.15 0.07 -0.32 -0.21 0.01 -0.12 0.02 0.00 0.00 8 1 0.41 -0.19 -0.05 0.12 -0.26 0.21 0.00 0.01 -0.01 9 6 -0.25 -0.08 0.09 0.01 -0.01 -0.16 0.00 0.00 0.00 10 1 -0.41 0.19 0.05 -0.12 0.26 -0.21 0.00 0.01 -0.01 11 1 -0.15 -0.07 0.32 0.21 -0.01 0.12 0.02 0.00 0.00 12 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 0.01 13 1 0.21 -0.05 0.11 0.16 -0.01 0.08 -0.05 0.00 0.21 14 6 0.05 0.02 0.02 -0.02 0.03 0.05 0.03 0.00 -0.10 15 1 0.12 0.02 0.03 0.20 0.02 -0.06 -0.14 0.00 0.55 16 1 0.06 0.00 -0.01 0.04 -0.12 -0.44 -0.10 -0.01 0.31 16 17 18 A A A Frequencies -- 1113.7265 1160.3002 1175.0812 Red. masses -- 1.2593 1.1754 1.3867 Frc consts -- 0.9203 0.9324 1.1281 IR Inten -- 0.0104 1.9220 0.0002 Raman Activ -- 4.6146 0.0004 18.2123 Depolar (P) -- 0.5583 0.5765 0.6273 Depolar (U) -- 0.7166 0.7314 0.7709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.09 0.03 -0.03 -0.04 -0.02 -0.01 0.05 2 1 0.11 -0.01 -0.58 -0.15 -0.02 -0.15 -0.05 0.00 0.07 3 1 0.07 0.03 -0.18 0.00 0.13 0.35 0.10 0.01 -0.34 4 6 0.00 0.01 -0.02 -0.03 0.03 0.05 0.02 0.01 -0.10 5 1 0.02 0.01 -0.28 -0.07 0.03 -0.48 -0.20 0.01 0.54 6 6 0.00 0.00 0.05 0.02 -0.01 0.01 0.01 0.00 0.05 7 1 -0.07 0.00 -0.02 -0.16 0.01 0.06 -0.02 -0.01 -0.05 8 1 0.04 -0.09 0.07 0.19 -0.05 -0.04 0.03 -0.06 0.07 9 6 0.00 0.00 -0.05 0.02 -0.01 0.01 -0.01 0.00 -0.05 10 1 -0.04 0.09 -0.07 0.19 -0.05 -0.04 -0.02 0.06 -0.07 11 1 0.07 0.00 0.02 -0.16 0.01 0.06 0.02 0.01 0.06 12 6 0.00 -0.01 0.02 -0.03 0.03 0.05 -0.03 -0.01 0.10 13 1 -0.02 -0.01 0.28 -0.07 0.03 -0.48 0.19 -0.01 -0.54 14 6 0.03 0.01 -0.09 0.03 -0.03 -0.04 0.02 0.00 -0.05 15 1 -0.12 0.01 0.59 -0.15 -0.02 -0.15 0.05 0.00 -0.08 16 1 -0.07 -0.03 0.18 0.00 0.13 0.35 -0.10 -0.01 0.34 19 20 21 A A A Frequencies -- 1177.2315 1305.5612 1377.4844 Red. masses -- 1.2544 1.9289 1.3246 Frc consts -- 1.0243 1.9371 1.4808 IR Inten -- 9.6657 0.0000 1.7987 Raman Activ -- 0.0010 4.8382 0.0000 Depolar (P) -- 0.6210 0.7366 0.5125 Depolar (U) -- 0.7662 0.8483 0.6777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.03 0.06 -0.05 0.02 -0.04 0.02 -0.01 2 1 0.28 0.03 -0.01 -0.27 -0.04 -0.07 0.10 0.01 0.01 3 1 -0.20 -0.20 0.15 0.21 0.26 0.05 -0.13 -0.15 -0.02 4 6 0.01 -0.05 0.06 -0.06 0.11 -0.02 0.05 -0.06 -0.02 5 1 0.38 -0.04 -0.25 -0.30 0.11 -0.08 0.08 -0.06 0.08 6 6 -0.03 0.02 -0.01 0.01 -0.14 -0.02 -0.02 0.06 0.03 7 1 0.24 -0.01 -0.10 0.16 -0.13 0.27 -0.40 0.09 -0.02 8 1 -0.16 0.02 0.03 0.02 0.16 -0.13 0.48 -0.12 -0.08 9 6 -0.03 0.02 -0.01 -0.01 0.14 0.02 -0.02 0.06 0.03 10 1 -0.16 0.02 0.03 -0.02 -0.16 0.13 0.48 -0.12 -0.08 11 1 0.24 -0.01 -0.09 -0.16 0.13 -0.27 -0.40 0.09 -0.02 12 6 0.01 -0.05 0.06 0.06 -0.11 0.02 0.05 -0.06 -0.02 13 1 0.38 -0.04 -0.25 0.30 -0.11 0.08 0.08 -0.06 0.08 14 6 -0.02 0.05 -0.03 -0.06 0.05 -0.02 -0.04 0.02 -0.01 15 1 0.28 0.03 -0.01 0.27 0.04 0.07 0.10 0.01 0.01 16 1 -0.20 -0.20 0.16 -0.21 -0.26 -0.05 -0.13 -0.15 -0.02 22 23 24 A A A Frequencies -- 1429.7913 1443.5202 1469.6236 Red. masses -- 1.2819 1.1096 1.2536 Frc consts -- 1.5441 1.3622 1.5952 IR Inten -- 0.3806 0.0000 1.1937 Raman Activ -- 0.0028 75.1488 0.0225 Depolar (P) -- 0.6031 0.5869 0.2556 Depolar (U) -- 0.7524 0.7397 0.4072 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.03 0.03 0.01 -0.03 -0.08 -0.01 2 1 -0.07 -0.02 -0.05 0.14 0.04 0.04 -0.31 -0.08 -0.08 3 1 0.05 0.08 0.05 0.05 0.06 0.01 -0.01 -0.03 -0.01 4 6 -0.02 0.04 -0.04 -0.02 -0.01 0.01 0.00 0.06 0.01 5 1 0.14 0.04 0.07 -0.26 -0.02 -0.10 0.58 0.08 0.16 6 6 -0.08 -0.01 0.05 0.02 0.02 0.03 0.02 0.02 -0.01 7 1 0.47 -0.07 -0.14 0.38 -0.02 -0.17 -0.16 0.04 0.02 8 1 0.43 -0.03 -0.12 -0.42 -0.01 0.20 -0.10 0.02 0.04 9 6 -0.08 -0.01 0.05 -0.02 -0.02 -0.03 0.02 0.01 -0.01 10 1 0.42 -0.03 -0.12 0.43 0.01 -0.20 -0.08 0.02 0.03 11 1 0.47 -0.07 -0.14 -0.37 0.02 0.17 -0.18 0.04 0.03 12 6 -0.02 0.04 -0.04 0.02 0.01 -0.01 0.00 0.06 0.01 13 1 0.14 0.04 0.07 0.26 0.02 0.10 0.54 0.07 0.15 14 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 -0.03 -0.07 -0.01 15 1 -0.07 -0.02 -0.05 -0.14 -0.04 -0.04 -0.29 -0.07 -0.08 16 1 0.05 0.08 0.05 -0.05 -0.06 -0.01 -0.02 -0.03 -0.01 25 26 27 A A A Frequencies -- 1471.2294 1497.7363 1613.8250 Red. masses -- 1.2663 1.3064 1.1759 Frc consts -- 1.6149 1.7266 1.8044 IR Inten -- 0.0021 0.0000 0.0001 Raman Activ -- 13.3093 9.9189 42.4412 Depolar (P) -- 0.2648 0.5649 0.4637 Depolar (U) -- 0.4187 0.7220 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 2 1 0.25 0.07 0.07 0.05 0.00 -0.02 0.41 -0.01 0.12 3 1 -0.03 -0.03 -0.01 0.03 0.06 0.03 0.22 0.42 0.07 4 6 0.02 -0.07 0.00 -0.01 0.00 -0.02 -0.08 -0.02 -0.03 5 1 -0.49 -0.08 -0.13 0.04 0.00 0.00 0.19 -0.02 0.06 6 6 -0.02 -0.03 -0.02 -0.11 0.03 0.02 0.02 0.01 -0.01 7 1 -0.19 -0.01 0.11 0.48 -0.04 -0.23 -0.06 0.02 0.14 8 1 0.23 0.01 -0.12 0.41 0.00 -0.16 0.05 -0.14 0.04 9 6 0.02 0.03 0.01 0.11 -0.03 -0.02 -0.02 -0.01 0.01 10 1 -0.24 -0.01 0.12 -0.41 0.00 0.16 -0.05 0.14 -0.04 11 1 0.17 0.01 -0.11 -0.48 0.04 0.23 0.06 -0.02 -0.14 12 6 -0.02 0.07 0.00 0.01 0.00 0.02 0.08 0.02 0.02 13 1 0.54 0.09 0.14 -0.04 0.00 0.00 -0.18 0.02 -0.06 14 6 -0.01 -0.08 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 15 1 -0.27 -0.07 -0.08 -0.05 0.00 0.02 -0.40 0.01 -0.12 16 1 0.03 0.03 0.01 -0.03 -0.06 -0.03 -0.22 -0.42 -0.06 28 29 30 A A A Frequencies -- 1617.2598 1647.1259 1656.2700 Red. masses -- 1.1808 1.0889 1.0989 Frc consts -- 1.8196 1.7405 1.7761 IR Inten -- 2.6983 0.0000 12.6759 Raman Activ -- 0.0017 22.3701 0.0001 Depolar (P) -- 0.4818 0.7448 0.7480 Depolar (U) -- 0.6503 0.8538 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 -0.41 0.02 -0.12 -0.10 0.01 -0.02 0.07 0.00 0.01 3 1 -0.22 -0.42 -0.06 -0.05 -0.10 -0.02 0.03 0.07 0.01 4 6 0.08 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.02 -0.06 -0.04 0.00 0.00 0.02 0.00 -0.01 6 6 -0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.03 0.05 7 1 0.08 -0.02 -0.09 0.21 0.03 0.44 -0.17 -0.04 -0.46 8 1 -0.03 0.10 -0.04 0.02 -0.46 0.15 -0.01 0.47 -0.15 9 6 -0.02 -0.01 0.01 0.03 -0.03 0.04 0.02 -0.04 0.05 10 1 -0.03 0.10 -0.04 -0.02 0.46 -0.15 -0.01 0.47 -0.15 11 1 0.08 -0.02 -0.09 -0.21 -0.03 -0.44 -0.17 -0.04 -0.46 12 6 0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.02 -0.06 0.04 0.00 0.00 0.02 0.00 -0.01 14 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.41 0.02 -0.12 0.10 -0.01 0.02 0.07 0.00 0.01 16 1 -0.23 -0.43 -0.06 0.05 0.10 0.02 0.03 0.07 0.01 31 32 33 A A A Frequencies -- 1855.6345 1858.1588 3198.6263 Red. masses -- 4.0008 4.0484 1.0575 Frc consts -- 8.1168 8.2356 6.3744 IR Inten -- 0.0359 16.8274 0.0317 Raman Activ -- 55.8019 0.1214 142.1907 Depolar (P) -- 0.1643 0.1658 0.1456 Depolar (U) -- 0.2823 0.2845 0.2542 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.13 0.06 -0.20 -0.11 -0.06 0.00 0.00 0.00 2 1 -0.34 0.17 -0.10 0.31 -0.16 0.09 0.00 0.01 0.00 3 1 0.02 -0.36 0.01 -0.02 0.32 -0.01 0.00 0.00 0.00 4 6 -0.25 -0.11 -0.07 0.23 0.10 0.07 0.00 0.00 0.00 5 1 0.25 -0.14 0.07 -0.24 0.12 -0.07 0.00 -0.01 0.00 6 6 0.03 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.02 -0.04 7 1 -0.10 0.02 -0.02 0.12 -0.02 0.00 -0.04 -0.41 0.01 8 1 0.12 -0.04 -0.01 -0.08 0.04 -0.01 0.17 0.20 0.49 9 6 -0.02 -0.01 -0.01 -0.04 -0.01 -0.01 0.01 -0.02 0.04 10 1 -0.11 0.04 0.01 -0.09 0.04 -0.01 -0.18 -0.21 -0.51 11 1 0.09 -0.01 0.02 0.13 -0.02 0.01 0.05 0.42 -0.01 12 6 0.23 0.10 0.07 0.25 0.11 0.07 0.00 0.00 0.00 13 1 -0.23 0.13 -0.07 -0.26 0.14 -0.08 0.00 0.01 0.00 14 6 -0.20 -0.12 -0.06 -0.22 -0.13 -0.06 0.00 0.00 0.00 15 1 0.31 -0.16 0.09 0.34 -0.17 0.10 0.00 -0.01 0.00 16 1 -0.01 0.32 -0.01 -0.02 0.35 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3205.9727 3228.9075 3253.0940 Red. masses -- 1.0580 1.1025 1.1047 Frc consts -- 6.4071 6.7724 6.8882 IR Inten -- 48.2109 0.0089 24.0119 Raman Activ -- 0.0877 110.8547 0.0060 Depolar (P) -- 0.1249 0.7433 0.1978 Depolar (U) -- 0.2220 0.8527 0.3302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 6 6 0.01 -0.02 0.04 0.01 0.06 0.03 -0.02 -0.06 -0.03 7 1 0.05 0.47 -0.02 -0.05 -0.56 0.04 0.05 0.52 -0.04 8 1 -0.17 -0.20 -0.48 -0.13 -0.13 -0.37 0.14 0.15 0.40 9 6 0.01 -0.02 0.04 -0.01 -0.06 -0.03 -0.02 -0.06 -0.03 10 1 -0.16 -0.19 -0.46 0.13 0.13 0.36 0.14 0.15 0.40 11 1 0.05 0.44 -0.02 0.05 0.57 -0.04 0.05 0.52 -0.04 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 16 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 37 38 39 A A A Frequencies -- 3302.8339 3304.1026 3315.7407 Red. masses -- 1.0707 1.0695 1.0838 Frc consts -- 6.8818 6.8795 7.0203 IR Inten -- 0.2345 41.2831 6.5792 Raman Activ -- 48.6279 0.2824 116.0911 Depolar (P) -- 0.6460 0.5284 0.1510 Depolar (U) -- 0.7849 0.6915 0.2624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 2 1 0.00 0.27 0.00 0.00 0.33 0.00 0.00 -0.02 0.00 3 1 0.27 -0.15 0.08 0.33 -0.18 0.09 0.00 0.00 0.00 4 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 5 1 -0.01 0.50 0.00 -0.01 0.54 0.00 0.00 0.04 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.04 0.00 0.01 0.11 -0.01 0.00 0.03 0.00 8 1 0.01 0.01 0.03 0.02 0.02 0.06 0.00 0.00 0.01 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.01 -0.01 -0.04 0.02 0.02 0.06 0.02 0.02 0.05 11 1 0.00 -0.05 0.00 0.01 0.10 -0.01 0.00 0.04 0.00 12 6 0.00 0.05 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 13 1 0.01 -0.58 0.00 -0.01 0.47 0.00 -0.01 0.61 0.00 14 6 0.03 0.01 0.01 -0.02 -0.01 -0.01 0.04 0.05 0.01 15 1 0.00 -0.31 0.00 0.00 0.28 0.00 -0.01 -0.67 0.00 16 1 -0.31 0.18 -0.09 0.28 -0.16 0.08 -0.33 0.19 -0.09 40 41 42 A A A Frequencies -- 3315.8865 3385.3760 3385.4315 Red. masses -- 1.0841 1.1139 1.1139 Frc consts -- 7.0227 7.5216 7.5218 IR Inten -- 5.6038 2.0805 43.2066 Raman Activ -- 137.4447 146.5830 7.0529 Depolar (P) -- 0.1524 0.5935 0.5939 Depolar (U) -- 0.2645 0.7449 0.7452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.01 -0.05 0.07 -0.01 -0.03 0.04 -0.01 2 1 0.01 0.67 0.00 -0.02 -0.51 -0.01 -0.01 -0.33 0.00 3 1 0.33 -0.19 0.09 0.56 -0.29 0.16 0.36 -0.19 0.10 4 6 0.01 0.06 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.01 -0.62 0.00 0.00 -0.14 0.00 0.00 -0.09 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 -0.02 -0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 14 6 0.00 0.00 0.00 0.03 -0.04 0.01 -0.05 0.07 -0.01 15 1 0.00 -0.04 0.00 0.01 0.33 0.00 -0.02 -0.51 -0.01 16 1 -0.02 0.01 -0.01 -0.36 0.19 -0.10 0.56 -0.29 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.476781323.204711340.11341 X 0.99998 0.00414 0.00569 Y -0.00386 0.99887 -0.04731 Z -0.00588 0.04729 0.99886 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76327 0.06546 0.06463 Rotational constants (GHZ): 15.90406 1.36392 1.34671 Zero-point vibrational energy 401689.4 (Joules/Mol) 96.00606 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.64 123.39 167.20 358.11 541.65 (Kelvin) 639.77 727.23 981.73 1071.67 1229.53 1403.43 1478.88 1511.45 1575.70 1600.15 1602.40 1669.41 1690.68 1693.77 1878.41 1981.89 2057.15 2076.90 2114.46 2116.77 2154.91 2321.93 2326.87 2369.84 2383.00 2669.84 2673.47 4602.10 4612.67 4645.67 4680.47 4752.04 4753.86 4770.61 4770.82 4870.79 4870.87 Zero-point correction= 0.152995 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121622 Sum of electronic and zero-point Energies= -231.539540 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570913 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.385 82.696 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.423 16.766 Vibration 1 0.598 1.968 4.116 Vibration 2 0.601 1.959 3.755 Vibration 3 0.608 1.936 3.162 Vibration 4 0.662 1.765 1.738 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.114283D-55 -55.942019 -128.811258 Total V=0 0.269668D+15 14.430829 33.228211 Vib (Bot) 0.243501D-68 -68.613500 -157.988422 Vib (Bot) 1 0.289055D+01 0.460981 1.061448 Vib (Bot) 2 0.239926D+01 0.380077 0.875160 Vib (Bot) 3 0.176003D+01 0.245521 0.565333 Vib (Bot) 4 0.784549D+00 -0.105380 -0.242646 Vib (Bot) 5 0.481455D+00 -0.317445 -0.730944 Vib (Bot) 6 0.387321D+00 -0.411929 -0.948501 Vib (Bot) 7 0.323583D+00 -0.490014 -1.128298 Vib (V=0) 0.574576D+02 1.759347 4.051047 Vib (V=0) 1 0.343348D+01 0.535734 1.233574 Vib (V=0) 2 0.295081D+01 0.469941 1.082078 Vib (V=0) 3 0.232968D+01 0.367296 0.845730 Vib (V=0) 4 0.143033D+01 0.155437 0.357906 Vib (V=0) 5 0.119412D+01 0.077047 0.177407 Vib (V=0) 6 0.113247D+01 0.054027 0.124401 Vib (V=0) 7 0.109557D+01 0.039641 0.091277 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160577D+06 5.205684 11.986531 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002782 0.000014518 0.000000452 2 1 0.000006141 -0.000002507 -0.000001067 3 1 0.000005943 0.000001103 0.000002707 4 6 -0.000007181 -0.000035255 0.000006555 5 1 0.000014151 0.000001569 -0.000001588 6 6 -0.000079034 -0.000009075 0.000025830 7 1 0.000002256 0.000006468 -0.000001749 8 1 0.000009218 0.000014054 -0.000004379 9 6 -0.000004612 -0.000009940 -0.000062873 10 1 0.000014339 0.000021085 0.000047274 11 1 0.000012445 0.000023037 0.000015234 12 6 -0.000004609 -0.000070971 -0.000063865 13 1 0.000006324 0.000014678 0.000035109 14 6 0.000049775 0.000026677 -0.000067252 15 1 -0.000012698 0.000000020 0.000030317 16 1 -0.000009677 0.000004538 0.000039295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079034 RMS 0.000028192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056100 RMS 0.000017881 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00208 0.00215 0.00312 0.02431 0.02439 Eigenvalues --- 0.03691 0.03715 0.04582 0.05119 0.05214 Eigenvalues --- 0.05224 0.05267 0.05357 0.08892 0.09237 Eigenvalues --- 0.12187 0.12766 0.12842 0.13669 0.14035 Eigenvalues --- 0.15068 0.15758 0.16513 0.18824 0.20195 Eigenvalues --- 0.20305 0.24614 0.29000 0.32234 0.33774 Eigenvalues --- 0.36411 0.36684 0.37396 0.37618 0.38868 Eigenvalues --- 0.38889 0.39513 0.39524 0.39952 0.39961 Eigenvalues --- 0.74220 0.74261 Angle between quadratic step and forces= 58.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032059 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00000 0.00001 0.00001 2.03080 R2 2.02840 -0.00001 0.00000 -0.00002 -0.00002 2.02839 R3 2.48718 -0.00001 0.00000 -0.00002 -0.00002 2.48716 R4 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R5 2.85149 -0.00002 0.00000 -0.00011 -0.00011 2.85138 R6 2.04992 -0.00001 0.00000 -0.00003 -0.00003 2.04990 R7 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 R8 2.93433 0.00006 0.00000 0.00023 0.00023 2.93457 R9 2.05156 -0.00005 0.00000 -0.00016 -0.00016 2.05140 R10 2.04984 0.00002 0.00000 0.00006 0.00006 2.04990 R11 2.85128 0.00003 0.00000 0.00010 0.00010 2.85138 R12 2.03516 -0.00001 0.00000 -0.00005 -0.00005 2.03511 R13 2.48709 0.00004 0.00000 0.00007 0.00007 2.48716 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.02992 0.00001 0.00000 0.00005 0.00005 2.02997 A2 2.12626 0.00000 0.00000 -0.00004 -0.00004 2.12622 A3 2.12700 0.00000 0.00000 -0.00002 -0.00002 2.12699 A4 2.08872 0.00000 0.00000 0.00004 0.00004 2.08876 A5 2.17824 0.00002 0.00000 0.00011 0.00011 2.17834 A6 2.01609 -0.00002 0.00000 -0.00015 -0.00015 2.01594 A7 1.91924 0.00000 0.00000 0.00010 0.00010 1.91934 A8 1.91945 0.00000 0.00000 -0.00001 -0.00001 1.91944 A9 1.94339 0.00001 0.00000 -0.00001 -0.00001 1.94337 A10 1.87990 0.00001 0.00000 0.00009 0.00009 1.87999 A11 1.90944 0.00000 0.00000 0.00002 0.00002 1.90946 A12 1.89110 -0.00001 0.00000 -0.00019 -0.00019 1.89091 A13 1.89088 -0.00001 0.00000 0.00004 0.00004 1.89091 A14 1.90958 -0.00001 0.00000 -0.00012 -0.00012 1.90946 A15 1.94334 0.00002 0.00000 0.00003 0.00003 1.94337 A16 1.87989 0.00001 0.00000 0.00010 0.00010 1.87999 A17 1.91928 0.00000 0.00000 0.00016 0.00016 1.91944 A18 1.91954 -0.00002 0.00000 -0.00020 -0.00020 1.91934 A19 2.01569 0.00004 0.00000 0.00025 0.00025 2.01594 A20 2.17862 -0.00004 0.00000 -0.00027 -0.00027 2.17834 A21 2.08875 0.00001 0.00000 0.00001 0.00001 2.08876 A22 2.12628 -0.00001 0.00000 -0.00006 -0.00006 2.12622 A23 2.12692 0.00001 0.00000 0.00007 0.00007 2.12699 A24 2.02998 0.00000 0.00000 0.00000 0.00000 2.02997 D1 -3.14122 0.00000 0.00000 -0.00009 -0.00009 -3.14132 D2 0.01914 0.00000 0.00000 -0.00005 -0.00005 0.01909 D3 -0.00306 0.00000 0.00000 -0.00007 -0.00007 -0.00313 D4 -3.12588 0.00000 0.00000 -0.00002 -0.00002 -3.12590 D5 -0.11850 0.00000 0.00000 0.00027 0.00027 -0.11823 D6 -2.18588 -0.00001 0.00000 0.00010 0.00010 -2.18577 D7 2.00087 0.00001 0.00000 0.00035 0.00035 2.00123 D8 3.04117 0.00000 0.00000 0.00031 0.00031 3.04148 D9 0.97378 -0.00001 0.00000 0.00015 0.00015 0.97393 D10 -1.12265 0.00001 0.00000 0.00040 0.00040 -1.12225 D11 -1.02898 0.00000 0.00000 0.00035 0.00035 -1.02863 D12 1.01597 0.00000 0.00000 0.00042 0.00042 1.01639 D13 3.14149 -0.00001 0.00000 0.00011 0.00011 3.14159 D14 1.09609 0.00000 0.00000 0.00048 0.00048 1.09657 D15 3.14104 0.00001 0.00000 0.00055 0.00055 3.14159 D16 -1.01663 0.00000 0.00000 0.00024 0.00024 -1.01639 D17 3.14110 0.00000 0.00000 0.00049 0.00049 3.14159 D18 -1.09713 0.00001 0.00000 0.00056 0.00056 -1.09657 D19 1.02839 0.00000 0.00000 0.00025 0.00025 1.02863 D20 1.12310 -0.00001 0.00000 -0.00084 -0.00084 1.12225 D21 -2.00114 0.00001 0.00000 -0.00008 -0.00008 -2.00123 D22 -0.97291 -0.00002 0.00000 -0.00102 -0.00102 -0.97393 D23 2.18603 0.00001 0.00000 -0.00025 -0.00025 2.18577 D24 -3.04036 -0.00001 0.00000 -0.00111 -0.00111 -3.04148 D25 0.11858 0.00001 0.00000 -0.00035 -0.00035 0.11823 D26 -0.01919 0.00002 0.00000 0.00010 0.00010 -0.01909 D27 3.12692 -0.00005 0.00000 -0.00102 -0.00102 3.12590 D28 3.14043 0.00004 0.00000 0.00089 0.00089 3.14132 D29 0.00335 -0.00002 0.00000 -0.00023 -0.00023 0.00313 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001007 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.051544D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0855 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0856 -DE/DX = -0.0001 ! ! R10 R(9,11) 1.0847 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.306 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8256 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8682 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.675 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8038 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5132 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9646 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9765 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3479 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7103 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4028 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.352 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3392 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.411 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3455 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7098 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9668 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9816 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.4904 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8255 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6768 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.827 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8634 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3091 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9789 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0965 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1751 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.0997 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.7894 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2416 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6415 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.246 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.7937 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.3232 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.9563 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.211 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9939 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.8013 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9686 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2485 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9719 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -62.8608 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9221 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3489 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.657 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -55.7439 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 125.2502 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.2 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.7941 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0995 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1593 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9333 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RHF|3-21G|C6H10|HW2413|30-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-2.956159,-0.219121,-0.146525|H,-2.974691,-1. 29359,-0.153367|H,-3.872901,0.274123,-0.408155|C,-1.870235,0.454316,0. 168962|H,-1.890583,1.531046,0.164903|C,-0.543834,-0.169316,0.527645|H, -0.649343,-1.246278,0.6035|H,-0.209966,0.198582,1.492839|C,0.543812,0. 169394,-0.527548|H,0.209938,-0.199061,-1.492628|H,0.649034,1.246303,-0 .603909|C,1.870125,-0.454095,-0.168761|H,1.890228,-1.530863,-0.165142| C,2.956283,0.218977,0.1465|H,2.975261,1.293444,0.153064|H,3.873071,-0. 274627,0.407259||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6925352|RM SD=6.082e-010|RMSF=2.819e-005|ZeroPoint=0.1529954|Thermal=0.1599692|Di 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 14:56:31 2015.