Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-13335.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 13336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 6-Jul-2005 ****************************************** %chk=jensenT4b.chk --------------------------------------------------------- # b3lyp/6-31+g(d) guess=read geom=checkpoint freq=noraman --------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 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; 1/10=4,30=1/3; 99//99; ------------------------------- Mohamed JPC A 2001 105 3259 T4b ------------------------------- Redundant internal coordinates taken from checkpoint file: jensenT4b.chk Charge = -1 Multiplicity = 1 C,0,-0.0221646303,-1.4883103595,-0.0319878806 H,0,-0.0180834991,-2.049644496,0.8859510874 H,0,-0.0061924876,-0.4156441627,-0.0093747265 H,0,-0.0423669135,-2.0100890046,-0.9727683627 Cl,0,-2.3788670508,-1.3638422052,0.0014156851 Cl,0,2.3372310322,-1.4327528067,-0.0615284729 H,0,-1.8588617581,0.7531435447,1.3432492748 O,0,-1.48678669,1.6557682546,1.3661829236 H,0,-0.5276038224,1.5537832776,1.5745434019 H,0,1.7490971444,0.6159969835,1.5270289787 O,0,1.3320354293,1.4965898298,1.492347654 H,0,1.4736338637,1.7605719888,0.5499620678 H,0,-1.7291260129,0.7328013646,-1.4978984812 O,0,-1.2859566692,1.598245541,-1.4258230347 H,0,-1.4201243423,1.8257284815,-0.4728934178 O,0,1.5362619013,1.6678335451,-1.2947528358 H,0,0.5746116589,1.6034127663,-1.5067003731 H,0,1.8813844959,0.7544192507,-1.3108924302 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.073 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.3602 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.3602 calculate D2E/DX2 analytically ! ! R6 R(1,7) 3.2076 calculate D2E/DX2 analytically ! ! R7 R(1,10) 3.1616 calculate D2E/DX2 analytically ! ! R8 R(1,13) 3.1616 calculate D2E/DX2 analytically ! ! R9 R(1,18) 3.2076 calculate D2E/DX2 analytically ! ! R10 R(2,5) 2.6127 calculate D2E/DX2 analytically ! ! R11 R(2,6) 2.6126 calculate D2E/DX2 analytically ! ! R12 R(3,5) 2.5551 calculate D2E/DX2 analytically ! ! R13 R(3,6) 2.5552 calculate D2E/DX2 analytically ! ! R14 R(3,8) 2.894 calculate D2E/DX2 analytically ! ! R15 R(3,11) 2.7754 calculate D2E/DX2 analytically ! ! R16 R(3,14) 2.7749 calculate D2E/DX2 analytically ! ! R17 R(3,16) 2.8935 calculate D2E/DX2 analytically ! ! R18 R(4,5) 2.6126 calculate D2E/DX2 analytically ! ! R19 R(4,6) 2.6127 calculate D2E/DX2 analytically ! ! R20 R(5,7) 2.5598 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.6582 calculate D2E/DX2 analytically ! ! R22 R(6,10) 2.6583 calculate D2E/DX2 analytically ! ! R23 R(6,18) 2.5598 calculate D2E/DX2 analytically ! ! R24 R(7,8) 0.9766 calculate D2E/DX2 analytically ! ! R25 R(8,9) 0.9868 calculate D2E/DX2 analytically ! ! R26 R(8,15) 1.8481 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.8623 calculate D2E/DX2 analytically ! ! R28 R(10,11) 0.975 calculate D2E/DX2 analytically ! ! R29 R(11,12) 0.9889 calculate D2E/DX2 analytically ! ! R30 R(12,16) 1.8481 calculate D2E/DX2 analytically ! ! R31 R(13,14) 0.975 calculate D2E/DX2 analytically ! ! R32 R(14,15) 0.9888 calculate D2E/DX2 analytically ! ! R33 R(14,17) 1.8623 calculate D2E/DX2 analytically ! ! R34 R(16,17) 0.9868 calculate D2E/DX2 analytically ! ! R35 R(16,18) 0.9766 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.2311 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.5385 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.2304 calculate D2E/DX2 analytically ! ! A4 A(5,2,6) 129.0385 calculate D2E/DX2 analytically ! ! A5 A(5,3,6) 134.7492 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 129.0362 calculate D2E/DX2 analytically ! ! A7 A(2,5,3) 42.2495 calculate D2E/DX2 analytically ! ! A8 A(2,5,4) 41.6881 calculate D2E/DX2 analytically ! ! A9 A(3,5,4) 42.2496 calculate D2E/DX2 analytically ! ! A10 A(2,6,3) 42.2498 calculate D2E/DX2 analytically ! ! A11 A(2,6,4) 41.6881 calculate D2E/DX2 analytically ! ! A12 A(3,6,4) 42.249 calculate D2E/DX2 analytically ! ! A13 A(7,8,9) 106.246 calculate D2E/DX2 analytically ! ! A14 A(7,8,15) 94.3227 calculate D2E/DX2 analytically ! ! A15 A(9,8,15) 100.635 calculate D2E/DX2 analytically ! ! A16 A(8,9,11) 164.6715 calculate D2E/DX2 analytically ! ! A17 A(9,11,10) 116.9564 calculate D2E/DX2 analytically ! ! A18 A(9,11,12) 100.1864 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 102.3428 calculate D2E/DX2 analytically ! ! A20 A(11,12,16) 160.5131 calculate D2E/DX2 analytically ! ! A21 A(13,14,15) 102.3434 calculate D2E/DX2 analytically ! ! A22 A(13,14,17) 116.9597 calculate D2E/DX2 analytically ! ! A23 A(15,14,17) 100.1813 calculate D2E/DX2 analytically ! ! A24 A(8,15,14) 160.5099 calculate D2E/DX2 analytically ! ! A25 A(12,16,17) 100.6398 calculate D2E/DX2 analytically ! ! A26 A(12,16,18) 94.3246 calculate D2E/DX2 analytically ! ! A27 A(17,16,18) 106.2468 calculate D2E/DX2 analytically ! ! A28 A(14,17,16) 164.6681 calculate D2E/DX2 analytically ! ! A29 L(5,1,6,-3,-1) 175.6278 calculate D2E/DX2 analytically ! ! A30 L(5,1,6,-2,-2) 180.0947 calculate D2E/DX2 analytically ! ! D1 D(6,2,5,3) -28.2433 calculate D2E/DX2 analytically ! ! D2 D(6,2,5,4) 36.9745 calculate D2E/DX2 analytically ! ! D3 D(5,2,6,3) 28.2429 calculate D2E/DX2 analytically ! ! D4 D(5,2,6,4) -36.9737 calculate D2E/DX2 analytically ! ! D5 D(6,3,5,2) 31.9502 calculate D2E/DX2 analytically ! ! D6 D(6,3,5,4) -31.9551 calculate D2E/DX2 analytically ! ! D7 D(5,3,6,2) -31.9507 calculate D2E/DX2 analytically ! ! D8 D(5,3,6,4) 31.9548 calculate D2E/DX2 analytically ! ! D9 D(6,4,5,2) -36.9719 calculate D2E/DX2 analytically ! ! D10 D(6,4,5,3) 28.2456 calculate D2E/DX2 analytically ! ! D11 D(5,4,6,2) 36.9727 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,3) -28.2457 calculate D2E/DX2 analytically ! ! D13 D(7,8,9,11) 108.6635 calculate D2E/DX2 analytically ! ! D14 D(15,8,9,11) 10.9281 calculate D2E/DX2 analytically ! ! D15 D(7,8,15,14) -40.0642 calculate D2E/DX2 analytically ! ! D16 D(9,8,15,14) 67.3728 calculate D2E/DX2 analytically ! ! D17 D(8,9,11,10) -109.7029 calculate D2E/DX2 analytically ! ! D18 D(8,9,11,12) -0.128 calculate D2E/DX2 analytically ! ! D19 D(9,11,12,16) -74.5827 calculate D2E/DX2 analytically ! ! D20 D(10,11,12,16) 46.1336 calculate D2E/DX2 analytically ! ! D21 D(11,12,16,17) 67.3339 calculate D2E/DX2 analytically ! ! D22 D(11,12,16,18) -40.105 calculate D2E/DX2 analytically ! ! D23 D(13,14,15,8) 46.1041 calculate D2E/DX2 analytically ! ! D24 D(17,14,15,8) -74.6141 calculate D2E/DX2 analytically ! ! D25 D(13,14,17,16) -109.7236 calculate D2E/DX2 analytically ! ! D26 D(15,14,17,16) -0.1499 calculate D2E/DX2 analytically ! ! D27 D(12,16,17,14) 10.9569 calculate D2E/DX2 analytically ! ! D28 D(18,16,17,14) 108.6961 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 -0.022165 -1.488310 -0.031988 2 1 0 -0.018083 -2.049644 0.885951 3 1 0 -0.006192 -0.415644 -0.009375 4 1 0 -0.042367 -2.010089 -0.972768 5 17 0 -2.378867 -1.363842 0.001416 6 17 0 2.337231 -1.432753 -0.061528 7 1 0 -1.858862 0.753144 1.343249 8 8 0 -1.486787 1.655768 1.366183 9 1 0 -0.527604 1.553783 1.574543 10 1 0 1.749097 0.615997 1.527029 11 8 0 1.332035 1.496590 1.492348 12 1 0 1.473634 1.760572 0.549962 13 1 0 -1.729126 0.732801 -1.497898 14 8 0 -1.285957 1.598246 -1.425823 15 1 0 -1.420124 1.825728 -0.472893 16 8 0 1.536262 1.667834 -1.294753 17 1 0 0.574612 1.603413 -1.506700 18 1 0 1.881384 0.754419 -1.310892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075976 0.000000 3 H 1.073023 1.863252 0.000000 4 H 1.075978 1.859299 1.863247 0.000000 5 Cl 2.360223 2.612667 2.555148 2.612643 0.000000 6 Cl 2.360235 2.612619 2.555164 2.612692 4.717021 7 H 3.207624 3.384259 2.574498 4.037208 2.559795 8 O 3.739683 4.014697 2.893971 4.582090 3.431682 9 H 3.477175 3.703844 2.580564 4.407430 3.796636 10 H 3.161647 3.261833 2.550659 4.044089 4.825697 11 O 3.614842 3.842696 2.775367 4.501397 4.916884 12 H 3.623716 4.105589 2.690476 4.339914 4.990454 13 H 3.161637 4.043811 2.550124 3.262570 2.658199 14 O 3.614799 4.500989 2.774865 3.843417 3.464885 15 H 3.623747 4.339435 2.690317 4.106286 3.364152 16 O 3.739587 4.581605 2.893483 4.015328 5.118530 17 H 3.477020 4.406915 2.579905 3.704476 4.449950 18 H 3.207637 4.036939 2.574091 3.384916 4.935476 6 7 8 9 10 6 Cl 0.000000 7 H 4.935457 0.000000 8 O 5.118636 0.976574 0.000000 9 H 4.450102 1.570595 0.986837 0.000000 10 H 2.658344 3.615239 3.402637 2.462736 0.000000 11 O 3.464967 3.279751 2.826130 1.862333 0.974981 12 H 3.364081 3.570678 3.072668 2.257760 1.529899 13 H 4.825769 2.844181 3.018867 3.399642 4.611059 14 O 4.916883 2.951301 2.799810 3.095040 4.346918 15 H 4.990455 2.154368 1.848116 2.250010 3.937906 16 O 3.431622 4.395745 4.027350 3.536299 3.018959 17 H 3.796531 3.842781 3.536321 3.272828 3.399694 18 H 2.559771 4.586274 4.395878 3.842909 2.844373 11 12 13 14 15 11 O 0.000000 12 H 0.988852 0.000000 13 H 4.346913 3.937984 0.000000 14 O 3.921726 3.397855 0.974981 0.000000 15 H 3.397777 3.069905 1.529904 0.988850 0.000000 16 O 2.799815 1.848106 3.402692 2.826117 3.072556 17 H 3.095059 2.250067 2.462773 1.862333 2.257687 18 H 2.951399 2.154387 3.615415 3.279833 3.570701 16 17 18 16 O 0.000000 17 H 0.986835 0.000000 18 H 0.976573 1.570601 0.000000 Stoichiometry CH11Cl2O4(1-) Framework group C1[X(CH11Cl2O4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000049 -1.488819 -0.000031 2 1 0 0.006794 -2.030159 -0.929886 3 1 0 -0.000020 -0.415796 0.000432 4 1 0 -0.006926 -2.030953 0.929363 5 17 0 2.358394 -1.398838 0.017446 6 17 0 -2.358498 -1.398713 -0.017498 7 1 0 1.897040 0.754038 -1.288245 8 8 0 1.538625 1.662398 -1.299086 9 1 0 0.582597 1.579241 -1.529175 10 1 0 -1.707935 0.674723 -1.548650 11 8 0 -1.278981 1.548046 -1.486258 12 1 0 -1.436267 1.793783 -0.541430 13 1 0 1.708098 0.674537 1.548540 14 8 0 1.279093 1.547847 1.486316 15 1 0 1.436284 1.793744 0.541514 16 8 0 -1.538495 1.662339 1.299159 17 1 0 -0.582483 1.579034 1.529255 18 1 0 -1.897063 0.754040 1.288320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0312466 0.7487638 0.5709146 Standard basis: 6-31+G(d) (6D, 7F) There are 163 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 163 basis functions, 316 primitive gaussians, 163 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 480.9432500524 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 163 RedAO= T NBF= 163 NBsUse= 163 1.00D-06 NBFU= 163 Initial guess read from the checkpoint file: jensenT4b.chk Initial guess 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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -1266.15873577 A.U. after 1 cycles Convg = 0.1748D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 163 NBasis= 163 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 163 NOA= 42 NOB= 42 NVA= 121 NVB= 121 **** Warning!!: The largest alpha MO coefficient is 0.11379479D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 35 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.79D-15 Conv= 1.00D-12. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 100.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) (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) (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 -- -101.36324-101.36324 -19.04125 -19.04125 -19.03917 Alpha occ. eigenvalues -- -19.03917 -10.14479 -9.27757 -9.27756 -7.03760 Alpha occ. eigenvalues -- -7.03759 -7.03407 -7.03407 -7.03398 -7.03398 Alpha occ. eigenvalues -- -0.90460 -0.89366 -0.88997 -0.87930 -0.64899 Alpha occ. eigenvalues -- -0.62161 -0.56597 -0.41871 -0.41502 -0.40606 Alpha occ. eigenvalues -- -0.40346 -0.34701 -0.34226 -0.29846 -0.28956 Alpha occ. eigenvalues -- -0.27443 -0.26420 -0.21890 -0.20653 -0.19954 Alpha occ. eigenvalues -- -0.19701 -0.18864 -0.15641 -0.15637 -0.15027 Alpha occ. eigenvalues -- -0.14984 -0.13780 Alpha virt. eigenvalues -- 0.07028 0.11426 0.14942 0.15238 0.15270 Alpha virt. eigenvalues -- 0.17510 0.18949 0.18984 0.20376 0.20626 Alpha virt. eigenvalues -- 0.21821 0.22403 0.22665 0.25440 0.25949 Alpha virt. eigenvalues -- 0.26127 0.26588 0.26715 0.27490 0.30084 Alpha virt. eigenvalues -- 0.30286 0.30821 0.30858 0.31701 0.33025 Alpha virt. eigenvalues -- 0.34439 0.35819 0.36792 0.36975 0.37674 Alpha virt. eigenvalues -- 0.38125 0.38554 0.38594 0.40023 0.40634 Alpha virt. eigenvalues -- 0.41019 0.51607 0.54770 0.55385 0.59743 Alpha virt. eigenvalues -- 0.74354 0.74383 0.74938 0.76393 0.77656 Alpha virt. eigenvalues -- 0.80696 0.81059 0.83280 0.83490 0.91548 Alpha virt. eigenvalues -- 0.91939 0.94130 0.99774 1.01229 1.04037 Alpha virt. eigenvalues -- 1.04218 1.04383 1.05838 1.06608 1.09142 Alpha virt. eigenvalues -- 1.11083 1.12313 1.15843 1.18591 1.19294 Alpha virt. eigenvalues -- 1.21148 1.21713 1.24715 1.25433 1.25579 Alpha virt. eigenvalues -- 1.28127 1.29536 1.29825 1.30240 1.32000 Alpha virt. eigenvalues -- 1.32213 1.33917 1.34075 1.35060 1.35288 Alpha virt. eigenvalues -- 1.37917 1.39751 1.40417 1.40928 1.48253 Alpha virt. eigenvalues -- 1.59672 1.62817 1.64490 1.72450 1.77907 Alpha virt. eigenvalues -- 1.79011 1.84426 1.84872 1.85330 1.85771 Alpha virt. eigenvalues -- 1.86709 1.87314 1.88406 1.92538 1.93152 Alpha virt. eigenvalues -- 1.98100 2.02651 2.09984 2.14714 2.33165 Alpha virt. eigenvalues -- 2.34124 2.42384 2.47910 2.50808 2.54559 Alpha virt. eigenvalues -- 2.74499 2.75914 2.77370 2.78098 4.04318 Alpha virt. eigenvalues -- 4.04573 4.08401 4.10818 4.34545 4.50069 Alpha virt. eigenvalues -- 4.50658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.596562 0.377400 0.395016 0.377395 -0.050115 -0.050123 2 H 0.377400 0.448351 -0.021377 -0.020074 -0.028886 -0.030735 3 H 0.395016 -0.021377 0.455221 -0.021376 -0.043913 -0.043908 4 H 0.377395 -0.020074 -0.021376 0.448350 -0.030729 -0.028879 5 Cl -0.050115 -0.028886 -0.043913 -0.030729 17.675783 0.012883 6 Cl -0.050123 -0.030735 -0.043908 -0.028879 0.012883 17.675806 7 H 0.001298 -0.000188 -0.000238 0.000059 0.034770 -0.000112 8 O -0.015748 0.000153 0.001839 -0.000113 -0.010908 -0.003925 9 H 0.005713 -0.000034 -0.000460 0.000003 -0.002770 -0.000048 10 H -0.006983 -0.000135 -0.000386 0.000032 -0.000174 0.032276 11 O -0.012710 0.000099 0.000788 0.000334 -0.003699 0.001116 12 H -0.005845 0.000028 -0.000392 0.000000 0.000606 -0.001050 13 H -0.006983 0.000032 -0.000386 -0.000134 0.032283 -0.000174 14 O -0.012734 0.000334 0.000800 0.000100 0.001127 -0.003700 15 H -0.005842 0.000000 -0.000393 0.000028 -0.001053 0.000606 16 O -0.015750 -0.000114 0.001848 0.000153 -0.003925 -0.010904 17 H 0.005714 0.000003 -0.000461 -0.000034 -0.000048 -0.002770 18 H 0.001295 0.000059 -0.000238 -0.000188 -0.000112 0.034771 7 8 9 10 11 12 1 C 0.001298 -0.015748 0.005713 -0.006983 -0.012710 -0.005845 2 H -0.000188 0.000153 -0.000034 -0.000135 0.000099 0.000028 3 H -0.000238 0.001839 -0.000460 -0.000386 0.000788 -0.000392 4 H 0.000059 -0.000113 0.000003 0.000032 0.000334 0.000000 5 Cl 0.034770 -0.010908 -0.002770 -0.000174 -0.003699 0.000606 6 Cl -0.000112 -0.003925 -0.000048 0.032276 0.001116 -0.001050 7 H 0.279990 0.188391 -0.015766 0.000089 -0.001160 0.000060 8 O 0.188391 8.856546 0.169808 -0.000628 -0.041376 0.003417 9 H -0.015766 0.169808 0.228408 -0.001316 0.019911 -0.002530 10 H 0.000089 -0.000628 -0.001316 0.289520 0.202878 -0.016261 11 O -0.001160 -0.041376 0.019911 0.202878 8.815793 0.163038 12 H 0.000060 0.003417 -0.002530 -0.016261 0.163038 0.235984 13 H -0.000004 -0.003867 0.000233 0.000002 0.000121 0.000038 14 O -0.006108 -0.008880 -0.002990 0.000121 -0.007124 0.002507 15 H -0.003931 0.028124 -0.002979 0.000038 0.002507 -0.000507 16 O 0.000386 -0.011411 0.000604 -0.003866 -0.008892 0.028122 17 H 0.000045 0.000602 0.000071 0.000233 -0.002990 -0.002979 18 H -0.000002 0.000386 0.000045 -0.000004 -0.006107 -0.003930 13 14 15 16 17 18 1 C -0.006983 -0.012734 -0.005842 -0.015750 0.005714 0.001295 2 H 0.000032 0.000334 0.000000 -0.000114 0.000003 0.000059 3 H -0.000386 0.000800 -0.000393 0.001848 -0.000461 -0.000238 4 H -0.000134 0.000100 0.000028 0.000153 -0.000034 -0.000188 5 Cl 0.032283 0.001127 -0.001053 -0.003925 -0.000048 -0.000112 6 Cl -0.000174 -0.003700 0.000606 -0.010904 -0.002770 0.034771 7 H -0.000004 -0.006108 -0.003931 0.000386 0.000045 -0.000002 8 O -0.003867 -0.008880 0.028124 -0.011411 0.000602 0.000386 9 H 0.000233 -0.002990 -0.002979 0.000604 0.000071 0.000045 10 H 0.000002 0.000121 0.000038 -0.003866 0.000233 -0.000004 11 O 0.000121 -0.007124 0.002507 -0.008892 -0.002990 -0.006107 12 H 0.000038 0.002507 -0.000507 0.028122 -0.002979 -0.003930 13 H 0.289515 0.202871 -0.016263 -0.000627 -0.001316 0.000089 14 O 0.202871 8.815832 0.163033 -0.041380 0.019911 -0.001160 15 H -0.016263 0.163033 0.235981 0.003420 -0.002530 0.000060 16 O -0.000627 -0.041380 0.003420 8.856579 0.169805 0.188384 17 H -0.001316 0.019911 -0.002530 0.169805 0.228407 -0.015764 18 H 0.000089 -0.001160 0.000060 0.188384 -0.015764 0.279994 Mulliken atomic charges: 1 1 C -0.577563 2 H 0.275083 3 H 0.278016 4 H 0.275073 5 Cl -0.581121 6 Cl -0.581130 7 H 0.522421 8 O -1.152411 9 H 0.604097 10 H 0.504564 11 O -1.122527 12 H 0.599694 13 H 0.504572 14 O -1.122560 15 H 0.599701 16 O -1.152432 17 H 0.604102 18 H 0.522421 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.250609 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.581121 6 Cl -0.581130 7 H 0.000000 8 O -0.025893 9 H 0.000000 10 H 0.000000 11 O -0.018268 12 H 0.000000 13 H 0.000000 14 O -0.018287 15 H 0.000000 16 O -0.025910 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 1.097498 2 H -0.012527 3 H -0.007021 4 H -0.012519 5 Cl -1.007104 6 Cl -1.007102 7 H 0.331566 8 O -0.765943 9 H 0.415878 10 H 0.312145 11 O -0.754302 12 H 0.435047 13 H 0.312166 14 O -0.754328 15 H 0.435050 16 O -0.765949 17 H 0.415872 18 H 0.331572 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.065431 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -1.007104 6 Cl -1.007102 7 H 0.000000 8 O -0.018499 9 H 0.000000 10 H 0.000000 11 O -0.007110 12 H 0.000000 13 H 0.000000 14 O -0.007112 15 H 0.000000 16 O -0.018504 17 H 0.000000 18 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 2095.9146 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.9790 Z= -0.0001 Tot= 0.9790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.8505 YY= -87.7302 ZZ= -72.6586 XY= -0.0004 XZ= 1.0732 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1041 YY= -0.9837 ZZ= 14.0878 XY= -0.0004 XZ= 1.0732 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0035 YYY= 4.8149 ZZZ= -0.0040 XYY= -0.0018 XXY= 34.3813 XXZ= 0.0027 XZZ= -0.0020 YZZ= -21.9676 YYZ= 0.0032 XYZ= 2.8611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1579.5463 YYYY= -1007.4438 ZZZZ= -443.5955 XXXY= -0.0146 XXXZ= 8.7224 YYYX= 0.0070 YYYZ= -0.0014 ZZZX= 1.9234 ZZZY= -0.0019 XXYY= -525.2593 XXZZ= -331.2306 YYZZ= -282.9887 XXYZ= 0.0006 YYXZ= 6.7308 ZZXY= -0.0016 N-N= 4.809432500524D+02 E-N=-3.975470425899D+03 KE= 1.259977653649D+03 Exact polarizability: 147.003 -0.002 80.052 0.497 0.000 73.589 Approx polarizability: 207.701 -0.003 96.440 1.223 0.001 91.893 Full mass-weighted force constant matrix: Low frequencies --- -354.0092 -7.6925 -0.0034 -0.0002 0.0015 6.3632 Low frequencies --- 7.3637 39.3093 57.7073 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 276.2951237 47.3549286 127.5951652 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 -- -354.0087 39.2720 57.6383 Red. masses -- 11.3730 9.4146 4.1414 Frc consts -- 0.8398 0.0086 0.0081 IR Inten -- 937.3760 0.0122 4.4848 Atom AN X Y Z X Y Z X Y Z 1 6 0.89 0.00 0.01 0.00 0.00 0.00 0.07 0.00 -0.04 2 1 0.12 -0.01 0.01 0.09 0.00 0.00 0.06 0.36 -0.25 3 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.12 0.00 0.38 4 1 0.12 0.01 0.01 -0.09 0.00 0.00 0.06 -0.36 -0.25 5 17 -0.15 -0.03 0.00 0.00 0.01 0.24 0.09 -0.09 -0.04 6 17 -0.15 0.03 0.00 0.00 0.01 -0.24 0.09 0.09 -0.04 7 1 -0.03 0.03 -0.18 -0.19 -0.04 -0.23 -0.10 -0.17 0.06 8 8 -0.03 0.02 0.00 -0.18 -0.04 -0.23 -0.11 -0.18 0.06 9 1 -0.05 0.04 0.03 -0.22 -0.04 -0.08 -0.11 -0.17 0.05 10 1 0.03 -0.05 0.12 -0.19 0.01 0.24 -0.05 -0.10 0.18 11 8 0.02 -0.02 0.01 -0.19 0.02 0.17 -0.10 -0.06 0.03 12 1 -0.01 0.05 -0.01 -0.07 0.04 0.18 -0.09 0.07 -0.01 13 1 0.03 0.05 0.12 0.19 0.02 -0.24 -0.05 0.10 0.18 14 8 0.02 0.02 0.01 0.19 0.02 -0.17 -0.10 0.06 0.03 15 1 -0.01 -0.05 -0.01 0.07 0.04 -0.18 -0.09 -0.07 -0.01 16 8 -0.03 -0.02 0.00 0.18 -0.04 0.24 -0.11 0.18 0.06 17 1 -0.05 -0.04 0.03 0.22 -0.04 0.08 -0.11 0.17 0.05 18 1 -0.03 -0.03 -0.18 0.19 -0.04 0.23 -0.10 0.17 0.06 4 5 6 A A A Frequencies -- 77.4197 91.7869 98.9570 Red. masses -- 6.4374 8.2256 6.8131 Frc consts -- 0.0227 0.0408 0.0393 IR Inten -- 6.8615 0.0110 0.6097 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.07 0.00 0.00 0.00 0.00 0.07 0.00 2 1 0.06 -0.21 0.19 0.00 0.00 0.00 0.01 0.06 0.00 3 1 0.13 0.00 -0.15 0.00 0.00 0.00 0.00 0.07 0.00 4 1 0.06 0.20 0.19 0.00 0.00 0.00 -0.01 0.07 0.00 5 17 0.09 -0.10 0.07 0.00 0.01 0.00 0.01 0.09 0.01 6 17 0.09 0.10 0.07 0.00 0.01 0.00 -0.01 0.09 -0.01 7 1 -0.12 0.11 -0.22 0.23 0.01 -0.12 0.09 0.22 -0.09 8 8 -0.11 0.11 -0.09 0.26 0.02 -0.23 -0.05 0.17 0.00 9 1 -0.13 0.16 -0.07 0.23 0.00 -0.09 -0.04 0.01 -0.01 10 1 -0.05 0.25 -0.18 0.18 -0.01 0.21 0.02 -0.42 0.20 11 8 -0.10 0.27 -0.07 0.23 -0.04 0.25 -0.01 -0.38 -0.03 12 1 -0.08 0.13 -0.03 0.09 0.01 0.21 0.00 -0.15 -0.10 13 1 -0.05 -0.25 -0.18 -0.18 -0.01 -0.21 -0.02 -0.42 -0.20 14 8 -0.10 -0.27 -0.07 -0.23 -0.04 -0.25 0.01 -0.38 0.03 15 1 -0.08 -0.13 -0.03 -0.09 0.01 -0.21 0.00 -0.15 0.10 16 8 -0.11 -0.11 -0.09 -0.26 0.02 0.23 0.05 0.17 0.00 17 1 -0.13 -0.16 -0.07 -0.23 0.00 0.09 0.03 0.01 0.01 18 1 -0.12 -0.11 -0.22 -0.23 0.01 0.12 -0.09 0.22 0.09 7 8 9 A A A Frequencies -- 109.1535 110.8165 119.6881 Red. masses -- 7.3426 1.6115 3.0006 Frc consts -- 0.0515 0.0117 0.0253 IR Inten -- 6.8127 2.9975 2.8897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.00 0.01 0.00 -0.02 -0.04 0.00 -0.02 2 1 -0.01 0.17 0.00 0.01 0.48 -0.30 -0.03 0.41 -0.26 3 1 0.00 0.18 -0.01 -0.03 0.00 0.53 0.03 0.00 0.45 4 1 0.01 0.18 0.00 0.01 -0.48 -0.31 -0.03 -0.41 -0.26 5 17 0.01 0.17 -0.01 -0.02 0.05 0.03 0.00 -0.08 0.02 6 17 -0.01 0.18 0.01 -0.02 -0.05 0.03 0.00 0.08 0.02 7 1 -0.02 -0.38 0.14 -0.02 -0.05 0.00 0.03 0.20 -0.04 8 8 0.04 -0.35 -0.02 0.02 -0.03 -0.03 -0.02 0.18 -0.01 9 1 0.04 -0.29 -0.04 0.01 0.01 -0.01 -0.02 0.11 0.01 10 1 -0.08 -0.03 -0.08 0.04 0.08 -0.03 0.09 -0.15 -0.03 11 8 -0.01 -0.06 -0.04 0.01 0.09 -0.02 0.03 -0.12 -0.02 12 1 0.01 -0.11 -0.02 0.02 0.06 -0.01 0.00 -0.14 -0.02 13 1 0.08 -0.03 0.08 0.04 -0.08 -0.03 0.09 0.15 -0.03 14 8 0.01 -0.06 0.04 0.01 -0.09 -0.02 0.03 0.12 -0.02 15 1 -0.01 -0.11 0.02 0.02 -0.06 -0.01 0.00 0.14 -0.02 16 8 -0.04 -0.35 0.02 0.02 0.03 -0.03 -0.02 -0.18 -0.01 17 1 -0.04 -0.29 0.04 0.01 -0.01 -0.01 -0.02 -0.11 0.01 18 1 0.02 -0.38 -0.14 -0.02 0.05 0.00 0.03 -0.20 -0.04 10 11 12 A A A Frequencies -- 196.6549 199.3263 210.7287 Red. masses -- 3.9529 6.8773 28.7714 Frc consts -- 0.0901 0.1610 0.7528 IR Inten -- 10.4944 1.0392 0.1548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.45 0.00 0.14 0.00 0.00 -0.10 0.00 2 1 -0.01 0.13 0.38 0.00 0.14 0.00 0.00 -0.10 -0.01 3 1 0.00 0.00 0.62 0.00 0.14 0.00 0.00 -0.09 0.00 4 1 -0.01 -0.13 0.38 0.00 0.14 0.00 0.00 -0.10 0.01 5 17 0.00 0.01 -0.09 -0.02 -0.05 0.00 0.64 0.00 0.01 6 17 0.00 -0.01 -0.09 0.02 -0.05 0.00 -0.64 0.00 -0.01 7 1 -0.06 0.00 0.00 0.18 0.01 -0.01 0.12 0.04 -0.02 8 8 -0.03 0.01 0.02 0.26 0.04 -0.14 0.05 0.02 0.01 9 1 -0.04 0.03 0.02 0.27 0.07 -0.13 0.06 -0.03 -0.01 10 1 0.13 -0.03 -0.01 -0.19 -0.05 -0.03 -0.19 0.09 -0.04 11 8 0.04 0.02 -0.03 -0.25 0.00 -0.17 -0.07 0.02 0.00 12 1 0.01 0.02 -0.04 -0.24 0.11 -0.21 -0.05 0.01 0.01 13 1 0.13 0.03 -0.01 0.19 -0.05 0.03 0.19 0.09 0.04 14 8 0.04 -0.02 -0.03 0.25 0.00 0.17 0.07 0.02 0.00 15 1 0.01 -0.02 -0.04 0.24 0.11 0.21 0.05 0.01 -0.01 16 8 -0.03 -0.01 0.02 -0.26 0.04 0.14 -0.05 0.02 -0.01 17 1 -0.03 -0.03 0.02 -0.27 0.07 0.13 -0.06 -0.03 0.01 18 1 -0.06 0.00 0.00 -0.18 0.01 0.01 -0.12 0.04 0.02 13 14 15 A A A Frequencies -- 219.7038 224.8023 249.6003 Red. masses -- 4.4507 7.1783 6.3921 Frc consts -- 0.1266 0.2137 0.2346 IR Inten -- 22.4860 40.8746 0.4280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.48 0.00 -0.04 0.00 -0.07 0.00 -0.02 0.00 2 1 0.00 0.49 0.00 -0.01 -0.05 -0.05 0.00 -0.02 0.00 3 1 0.00 0.49 0.00 0.01 0.00 -0.12 0.00 -0.02 0.00 4 1 0.00 0.49 0.00 -0.01 0.04 -0.05 0.00 -0.02 0.00 5 17 0.02 -0.10 0.00 0.00 0.02 0.01 -0.02 0.02 0.01 6 17 -0.02 -0.10 0.00 0.00 -0.02 0.01 0.02 0.02 -0.01 7 1 0.00 0.02 -0.05 -0.24 -0.02 -0.16 0.09 -0.02 0.18 8 8 -0.05 0.00 0.04 -0.27 -0.04 -0.14 0.13 0.00 0.25 9 1 -0.04 -0.02 0.02 -0.32 -0.07 0.05 0.12 0.05 0.26 10 1 -0.01 0.02 -0.01 0.23 0.05 0.02 -0.14 -0.04 0.27 11 8 0.04 -0.01 0.05 0.29 0.01 0.15 -0.18 -0.02 0.25 12 1 0.03 -0.04 0.06 0.13 -0.01 0.14 -0.20 -0.01 0.25 13 1 0.01 0.02 0.01 0.23 -0.05 0.02 0.14 -0.04 -0.27 14 8 -0.04 -0.01 -0.05 0.29 -0.01 0.15 0.18 -0.02 -0.25 15 1 -0.03 -0.04 -0.06 0.13 0.01 0.14 0.20 -0.01 -0.25 16 8 0.05 0.00 -0.04 -0.27 0.04 -0.14 -0.13 0.00 -0.25 17 1 0.04 -0.02 -0.02 -0.32 0.07 0.05 -0.12 0.05 -0.26 18 1 0.00 0.02 0.04 -0.24 0.02 -0.16 -0.09 -0.02 -0.18 16 17 18 A A A Frequencies -- 250.2933 420.6767 421.3851 Red. masses -- 7.0964 1.0349 1.0232 Frc consts -- 0.2619 0.1079 0.1070 IR Inten -- 52.7265 14.5922 1.7416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.03 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.09 0.03 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.18 0.02 0.00 -0.02 0.00 0.00 0.00 4 1 0.00 -0.09 0.03 -0.01 0.02 0.00 0.00 -0.01 0.00 5 17 0.01 -0.01 -0.03 0.00 0.01 0.00 0.00 0.01 0.00 6 17 0.01 0.01 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.05 -0.02 -0.14 0.06 0.04 -0.26 -0.08 -0.03 -0.26 8 8 0.13 0.01 -0.29 0.00 0.01 0.01 0.01 0.01 0.00 9 1 0.08 0.02 -0.10 0.00 0.01 -0.02 -0.02 0.16 0.06 10 1 -0.17 -0.01 0.32 0.09 -0.09 0.48 0.03 0.02 -0.46 11 8 -0.14 -0.02 0.28 0.00 0.00 -0.02 -0.01 0.00 0.01 12 1 0.02 -0.05 0.32 0.08 0.40 -0.12 -0.15 -0.38 0.10 13 1 -0.17 0.01 0.32 0.09 0.09 0.48 -0.03 0.02 0.46 14 8 -0.14 0.02 0.28 0.00 0.00 -0.02 0.01 0.00 -0.01 15 1 0.01 0.05 0.32 0.08 -0.39 -0.11 0.16 -0.39 -0.10 16 8 0.13 -0.01 -0.29 0.00 -0.01 0.01 -0.01 0.01 0.00 17 1 0.08 -0.02 -0.10 0.00 -0.01 -0.02 0.02 0.16 -0.06 18 1 0.05 0.02 -0.14 0.06 -0.04 -0.26 0.08 -0.03 0.26 19 20 21 A A A Frequencies -- 489.4698 497.3830 582.2601 Red. masses -- 1.0214 1.0342 1.0490 Frc consts -- 0.1442 0.1507 0.2095 IR Inten -- 0.2065 33.1516 20.9378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 0.00 0.00 5 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.29 0.13 -0.01 -0.36 -0.16 0.10 0.38 0.15 -0.33 8 8 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.01 9 1 0.05 -0.27 -0.14 -0.01 0.34 0.00 -0.02 -0.28 0.12 10 1 -0.42 0.22 -0.14 0.41 -0.21 0.05 0.31 -0.14 0.07 11 8 0.00 -0.01 0.00 -0.02 0.01 0.00 -0.02 0.03 -0.01 12 1 0.21 -0.11 0.07 -0.07 -0.06 0.01 -0.08 -0.01 -0.01 13 1 0.42 0.22 0.14 0.41 0.21 0.05 -0.31 -0.14 -0.07 14 8 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.02 0.03 0.01 15 1 -0.21 -0.11 -0.07 -0.07 0.05 0.01 0.08 -0.01 0.01 16 8 0.01 0.01 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.01 17 1 -0.05 -0.27 0.14 -0.01 -0.34 0.00 0.02 -0.28 -0.12 18 1 -0.29 0.13 0.01 -0.36 0.16 0.10 -0.38 0.14 0.33 22 23 24 A A A Frequencies -- 604.6992 641.7855 667.8577 Red. masses -- 1.0526 1.0595 1.0729 Frc consts -- 0.2268 0.2571 0.2819 IR Inten -- 144.3280 8.9116 371.9268 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 3 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.01 4 1 0.00 0.03 0.01 0.00 0.00 0.00 0.02 0.01 0.01 5 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.32 0.13 0.13 0.07 0.05 0.35 -0.08 -0.01 0.62 8 8 -0.01 0.00 -0.02 -0.01 0.01 -0.03 -0.01 0.03 -0.03 9 1 -0.01 -0.32 0.10 -0.10 -0.20 0.40 0.00 -0.08 -0.02 10 1 0.42 -0.18 -0.01 -0.06 0.05 -0.18 -0.11 0.04 0.23 11 8 -0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.01 -0.02 12 1 -0.19 -0.05 0.00 -0.34 0.07 -0.07 0.11 0.14 -0.04 13 1 0.42 0.18 -0.01 0.06 0.05 0.18 -0.11 -0.04 0.23 14 8 -0.02 -0.03 0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 15 1 -0.19 0.05 0.00 0.34 0.07 0.07 0.11 -0.14 -0.04 16 8 -0.01 0.00 -0.02 0.01 0.01 0.03 -0.01 -0.03 -0.03 17 1 -0.01 0.32 0.10 0.10 -0.20 -0.40 0.00 0.08 -0.02 18 1 0.32 -0.13 0.13 -0.07 0.05 -0.35 -0.08 0.01 0.62 25 26 27 A A A Frequencies -- 722.2930 814.8540 849.1405 Red. masses -- 1.0603 1.0468 1.0532 Frc consts -- 0.3259 0.4095 0.4474 IR Inten -- 172.8660 299.8566 317.5599 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 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.00 0.00 3 1 0.00 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 4 1 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.04 0.43 -0.02 -0.01 -0.06 0.08 0.03 0.00 8 8 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.02 9 1 0.06 -0.10 -0.24 -0.13 -0.04 0.51 0.10 -0.04 -0.45 10 1 0.32 -0.14 -0.13 0.02 -0.02 0.06 0.12 -0.06 0.07 11 8 -0.03 0.01 0.01 -0.02 0.01 -0.03 -0.02 0.01 0.00 12 1 0.16 -0.24 0.11 0.42 -0.16 0.10 0.43 -0.22 0.14 13 1 -0.32 -0.14 0.13 0.02 0.02 0.06 0.12 0.06 0.07 14 8 0.03 0.01 -0.01 -0.02 -0.01 -0.03 -0.02 -0.01 0.00 15 1 -0.16 -0.24 -0.11 0.42 0.16 0.10 0.43 0.22 0.14 16 8 0.01 0.01 0.01 0.00 0.00 -0.01 -0.02 0.00 0.02 17 1 -0.06 -0.10 0.24 -0.13 0.04 0.51 0.10 0.04 -0.45 18 1 -0.07 0.04 -0.43 -0.02 0.01 -0.06 0.08 -0.03 0.00 28 29 30 A A A Frequencies -- 939.8122 984.0032 1067.6926 Red. masses -- 1.0121 1.0168 1.0553 Frc consts -- 0.5267 0.5801 0.7088 IR Inten -- 0.0312 0.7274 68.7952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 1 0.71 0.00 0.00 -0.53 0.00 0.00 0.00 0.03 -0.01 3 1 0.00 0.00 0.00 0.65 0.00 0.01 0.00 0.00 0.00 4 1 -0.71 0.00 0.00 -0.53 0.00 0.00 0.00 0.03 0.01 5 17 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 -0.01 0.00 0.04 -0.07 -0.03 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 9 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.11 0.01 0.47 10 1 -0.01 0.00 0.00 -0.04 0.02 0.00 0.00 -0.01 0.11 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 12 1 0.00 0.00 0.00 -0.06 0.02 -0.02 0.44 -0.19 0.12 13 1 0.01 0.00 0.00 -0.04 -0.02 0.00 0.00 -0.01 -0.11 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 15 1 0.00 0.00 0.00 -0.06 -0.02 -0.02 -0.44 -0.19 -0.12 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 17 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.11 0.01 -0.47 18 1 0.00 0.00 0.01 -0.01 0.00 0.04 0.07 -0.03 -0.01 31 32 33 A A A Frequencies -- 1091.7495 1426.3346 1428.3401 Red. masses -- 1.0401 1.1040 1.1016 Frc consts -- 0.7304 1.3233 1.3241 IR Inten -- 154.0097 0.7571 7.1207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 -0.09 0.00 -0.09 0.00 2 1 0.46 0.00 0.01 0.00 -0.38 0.14 0.00 0.58 -0.39 3 1 0.75 0.00 0.01 -0.02 0.00 0.81 0.00 -0.08 0.00 4 1 0.46 0.00 0.01 0.00 0.38 0.14 0.00 0.59 0.39 5 17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.02 0.02 0.01 -0.03 -0.01 0.00 0.00 -0.02 10 1 -0.04 0.02 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.02 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 13 1 -0.04 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.02 0.02 0.01 0.03 -0.01 0.00 0.00 0.02 18 1 -0.01 0.01 0.02 -0.02 0.01 -0.01 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1732.8311 1738.7617 1769.7620 Red. masses -- 1.0724 1.0714 1.0740 Frc consts -- 1.8972 1.9084 1.9819 IR Inten -- 22.5416 115.7331 146.6616 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 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 1 -0.02 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.41 0.16 0.12 0.42 0.16 0.12 -0.05 -0.02 -0.07 8 8 -0.02 -0.04 -0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 9 1 -0.06 0.52 0.05 -0.06 0.52 0.05 0.01 -0.05 0.00 10 1 -0.04 0.01 0.06 -0.04 0.01 0.03 -0.13 0.02 0.42 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.03 12 1 -0.01 -0.05 0.01 0.00 -0.02 0.00 -0.28 -0.45 0.08 13 1 -0.04 -0.01 0.06 0.04 0.01 -0.03 -0.13 -0.02 0.42 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 15 1 -0.01 0.05 0.01 0.00 -0.02 0.00 -0.28 0.45 0.08 16 8 -0.02 0.04 -0.01 0.02 -0.04 0.01 0.00 0.00 0.00 17 1 -0.06 -0.52 0.05 0.06 0.52 -0.05 0.01 0.05 0.00 18 1 0.42 -0.16 0.12 -0.42 0.16 -0.12 -0.05 0.02 -0.07 37 38 39 A A A Frequencies -- 1781.1894 3220.9504 3389.6865 Red. masses -- 1.0730 1.0082 1.0599 Frc consts -- 2.0058 6.1624 7.1752 IR Inten -- 148.8698 0.2074 0.5274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.01 -0.01 0.00 -0.30 -0.52 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.54 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.01 0.00 -0.30 0.52 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.00 -0.05 0.00 0.00 0.00 0.05 -0.09 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 9 1 -0.01 0.04 0.04 0.00 0.00 0.00 -0.41 -0.02 -0.11 10 1 0.13 -0.02 -0.42 0.00 0.00 0.00 -0.03 -0.07 -0.02 11 8 -0.02 -0.02 0.03 0.00 0.00 0.00 0.01 -0.01 -0.03 12 1 0.29 0.45 -0.08 0.00 0.00 0.00 -0.08 0.17 0.51 13 1 -0.13 -0.02 0.42 0.00 0.00 0.00 0.03 -0.07 0.02 14 8 0.02 -0.02 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.03 15 1 -0.29 0.45 0.08 0.00 0.00 0.00 0.08 0.17 -0.51 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 17 1 0.01 0.04 -0.04 0.00 0.00 0.00 0.41 -0.02 0.11 18 1 -0.02 0.00 0.05 0.00 0.00 0.00 -0.05 -0.09 0.00 40 41 42 A A A Frequencies -- 3408.5374 3431.3168 3450.7980 Red. masses -- 1.1229 1.1233 1.0607 Frc consts -- 7.6866 7.7925 7.4415 IR Inten -- 5.8444 10.2182 856.1388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 -0.10 0.00 0.00 0.00 0.00 2 1 0.00 0.36 0.61 0.00 0.18 0.33 0.00 -0.01 -0.01 3 1 0.00 0.00 -0.01 0.00 0.84 0.00 0.00 0.00 0.01 4 1 0.00 -0.36 0.60 0.00 0.18 -0.33 0.00 0.01 -0.01 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.07 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 12 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.10 0.21 0.66 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.07 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 15 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.10 -0.21 0.65 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 0.00 43 44 45 A A A Frequencies -- 3476.0967 3499.2189 3673.3485 Red. masses -- 1.0578 1.0588 1.0719 Frc consts -- 7.5309 7.6382 8.5217 IR Inten -- 742.2364 25.5587 150.6666 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.14 0.00 -0.05 0.10 -0.01 -0.26 0.62 0.00 8 8 -0.04 -0.01 -0.01 -0.03 -0.01 -0.01 0.02 -0.04 0.00 9 1 0.66 0.04 0.17 0.52 0.03 0.13 -0.13 -0.03 -0.03 10 1 0.03 0.05 0.01 -0.01 -0.04 -0.02 -0.08 -0.17 -0.02 11 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 12 1 0.01 -0.02 -0.07 -0.06 0.13 0.41 0.01 0.00 -0.01 13 1 0.03 -0.05 0.01 0.01 -0.04 0.02 0.08 -0.17 0.02 14 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 0.00 15 1 0.01 0.02 -0.07 0.06 0.13 -0.41 -0.01 0.00 0.01 16 8 -0.04 0.01 -0.01 0.03 -0.01 0.01 -0.02 -0.04 0.00 17 1 0.66 -0.04 0.17 -0.52 0.03 -0.13 0.12 -0.03 0.03 18 1 -0.07 -0.14 0.00 0.05 0.10 0.01 0.26 0.61 0.00 46 47 48 A A A Frequencies -- 3674.0819 3704.3051 3708.5643 Red. masses -- 1.0728 1.0673 1.0681 Frc consts -- 8.5327 8.6286 8.6553 IR Inten -- 138.8720 5.1271 348.8744 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.26 0.63 0.00 -0.02 0.04 0.00 -0.07 0.17 0.00 8 8 0.03 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 1 -0.14 -0.03 -0.04 0.04 0.00 0.01 -0.05 -0.01 -0.01 10 1 0.02 0.04 0.01 -0.30 -0.62 -0.07 0.29 0.61 0.07 11 8 0.00 0.00 0.00 0.02 0.04 0.01 -0.02 -0.04 -0.01 12 1 0.01 -0.01 -0.05 0.02 0.00 -0.08 -0.02 0.00 0.08 13 1 0.02 -0.03 0.01 -0.30 0.63 -0.07 -0.29 0.60 -0.07 14 8 0.00 0.00 0.00 0.02 -0.04 0.01 0.02 -0.04 0.01 15 1 0.01 0.01 -0.05 0.02 0.00 -0.08 0.02 0.00 -0.07 16 8 0.03 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 17 1 -0.14 0.03 -0.04 0.04 0.00 0.01 0.05 -0.01 0.01 18 1 -0.27 -0.64 0.00 -0.02 -0.04 0.00 0.07 0.17 0.00 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 157.00344 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1750.057812410.294333161.14026 X 1.00000 0.00000 0.00021 Y 0.00000 1.00000 0.00000 Z -0.00021 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04949 0.03593 0.02740 Rotational constants (GHZ): 1.03125 0.74876 0.57091 1 imaginary frequencies ignored. Zero-point vibrational energy 368240.6 (Joules/Mol) 88.01162 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.50 82.93 111.39 132.06 142.38 (Kelvin) 157.05 159.44 172.20 282.94 286.79 303.19 316.10 323.44 359.12 360.12 605.26 606.28 704.24 715.62 837.74 870.03 923.39 960.90 1039.22 1172.39 1221.72 1352.18 1415.76 1536.17 1570.78 2052.17 2055.06 2493.15 2501.69 2546.29 2562.73 4634.22 4877.00 4904.12 4936.89 4964.92 5001.32 5034.59 5285.12 5286.18 5329.66 5335.79 Zero-point correction= 0.140255 (Hartree/Particle) Thermal correction to Energy= 0.154890 Thermal correction to Enthalpy= 0.155834 Thermal correction to Gibbs Free Energy= 0.097835 Sum of electronic and zero-point Energies= -1266.018480 Sum of electronic and thermal Energies= -1266.003846 Sum of electronic and thermal Enthalpies= -1266.002902 Sum of electronic and thermal Free Energies= -1266.060901 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.195 47.297 122.071 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.063 Rotational 0.889 2.981 30.967 Vibrational 95.417 41.335 50.040 Vibration 1 0.594 1.981 5.295 Vibration 2 0.596 1.974 4.536 Vibration 3 0.599 1.964 3.955 Vibration 4 0.602 1.955 3.622 Vibration 5 0.604 1.950 3.475 Vibration 6 0.606 1.942 3.284 Vibration 7 0.607 1.941 3.255 Vibration 8 0.609 1.933 3.105 Vibration 9 0.636 1.845 2.164 Vibration 10 0.637 1.841 2.139 Vibration 11 0.643 1.824 2.037 Vibration 12 0.647 1.811 1.962 Vibration 13 0.649 1.803 1.920 Vibration 14 0.662 1.763 1.733 Vibration 15 0.663 1.762 1.729 Vibration 16 0.783 1.425 0.890 Vibration 17 0.784 1.424 0.887 Vibration 18 0.845 1.273 0.685 Vibration 19 0.853 1.256 0.665 Vibration 20 0.939 1.070 0.481 Vibration 21 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.998480D-45 -45.000661 -103.617851 Total V=0 0.325262D+20 19.512234 44.928578 Vib (Bot) 0.987849D-59 -59.005309 -135.864746 Vib (Bot) 1 0.526877D+01 0.721709 1.661797 Vib (Bot) 2 0.358370D+01 0.554332 1.276395 Vib (Bot) 3 0.266114D+01 0.425067 0.978754 Vib (Bot) 4 0.223932D+01 0.350117 0.806174 Vib (Bot) 5 0.207432D+01 0.316877 0.729635 Vib (Bot) 6 0.187670D+01 0.273395 0.629515 Vib (Bot) 7 0.184789D+01 0.266675 0.614042 Vib (Bot) 8 0.170754D+01 0.232371 0.535054 Vib (Bot) 9 0.101522D+01 0.006561 0.015107 Vib (Bot) 10 0.100060D+01 0.000262 0.000603 Vib (Bot) 11 0.942246D+00 -0.025836 -0.059489 Vib (Bot) 12 0.900432D+00 -0.045549 -0.104881 Vib (Bot) 13 0.878113D+00 -0.056449 -0.129980 Vib (Bot) 14 0.782085D+00 -0.106746 -0.245792 Vib (Bot) 15 0.779664D+00 -0.108093 -0.248893 Vib (Bot) 16 0.417181D+00 -0.379675 -0.874234 Vib (Bot) 17 0.416254D+00 -0.380641 -0.876459 Vib (Bot) 18 0.338903D+00 -0.469925 -1.082042 Vib (Bot) 19 0.331202D+00 -0.479907 -1.105026 Vib (Bot) 20 0.261115D+00 -0.583167 -1.342793 Vib (Bot) 21 0.245738D+00 -0.609528 -1.403489 Vib (V=0) 0.321799D+06 5.507585 12.681684 Vib (V=0) 1 0.579244D+01 0.762862 1.756554 Vib (V=0) 2 0.411841D+01 0.614730 1.415467 Vib (V=0) 3 0.320770D+01 0.506194 1.165555 Vib (V=0) 4 0.279447D+01 0.446299 1.027641 Vib (V=0) 5 0.263373D+01 0.420572 0.968403 Vib (V=0) 6 0.244216D+01 0.387775 0.892885 Vib (V=0) 7 0.241434D+01 0.382798 0.881424 Vib (V=0) 8 0.227924D+01 0.357790 0.823842 Vib (V=0) 9 0.163167D+01 0.212632 0.489604 Vib (V=0) 10 0.161857D+01 0.209133 0.481545 Vib (V=0) 11 0.156669D+01 0.194983 0.448965 Vib (V=0) 12 0.152994D+01 0.184675 0.425229 Vib (V=0) 13 0.151049D+01 0.179117 0.412432 Vib (V=0) 14 0.142825D+01 0.154806 0.356453 Vib (V=0) 15 0.142622D+01 0.154185 0.355025 Vib (V=0) 16 0.115118D+01 0.061145 0.140791 Vib (V=0) 17 0.115059D+01 0.060921 0.140275 Vib (V=0) 18 0.110403D+01 0.042982 0.098969 Vib (V=0) 19 0.109975D+01 0.041292 0.095079 Vib (V=0) 20 0.106408D+01 0.026972 0.062106 Vib (V=0) 21 0.105712D+01 0.024126 0.055552 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.773248D+08 7.888319 18.163526 Rotational 0.130716D+07 6.116330 14.083369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000260 0.000011649 -0.000000942 2 1 0.000001458 0.000000640 -0.000000421 3 1 -0.000000010 -0.000013248 0.000001131 4 1 -0.000001593 0.000001043 0.000001216 5 17 -0.000000552 -0.000000919 0.000004161 6 17 0.000000316 -0.000000983 -0.000004000 7 1 -0.000000202 -0.000006192 0.000002709 8 8 0.000002978 0.000008039 0.000001874 9 1 0.000005678 -0.000001869 0.000001597 10 1 0.000004814 -0.000004485 -0.000003528 11 8 0.000001350 0.000004879 -0.000002051 12 1 -0.000000979 0.000000141 -0.000002657 13 1 -0.000005861 -0.000005327 0.000003126 14 8 0.000003182 0.000006343 0.000001617 15 1 -0.000004693 -0.000001388 0.000003043 16 8 0.000000816 0.000007720 -0.000001884 17 1 -0.000006563 0.000000803 -0.000002207 18 1 -0.000000399 -0.000006843 -0.000002783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013248 RMS 0.000004166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005837 RMS 0.000001570 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. Eigenvalues --- -0.01936 0.00050 0.00052 0.00067 0.00083 Eigenvalues --- 0.00106 0.00111 0.00117 0.00200 0.00248 Eigenvalues --- 0.00293 0.00322 0.00552 0.00561 0.00775 Eigenvalues --- 0.00981 0.01000 0.01230 0.01357 0.01466 Eigenvalues --- 0.01575 0.01713 0.01899 0.01983 0.02336 Eigenvalues --- 0.02597 0.02684 0.02696 0.02859 0.03823 Eigenvalues --- 0.04018 0.05530 0.05772 0.07757 0.08024 Eigenvalues --- 0.09895 0.10719 0.22277 0.27486 0.28701 Eigenvalues --- 0.40126 0.40411 0.42820 0.45386 0.47498 Eigenvalues --- 0.48442 0.48940 0.495701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.019362 Eigenvector: 1 R1 0.00017 R2 0.00000 R3 -0.00017 R4 -0.63810 R5 0.63810 R6 -0.13205 R7 0.09238 R8 -0.09242 R9 0.13208 R10 -0.09167 R11 0.08611 R12 -0.09767 R13 0.09768 R14 0.08830 R15 -0.08438 R16 0.08439 R17 -0.08830 R18 -0.08614 R19 0.09168 R20 0.10383 R21 0.07546 R22 -0.07540 R23 -0.10388 R24 -0.00771 R25 0.00633 R26 -0.00691 R27 -0.04724 R28 0.00606 R29 0.00050 R30 0.00691 R31 -0.00606 R32 -0.00050 R33 0.04724 R34 -0.00633 R35 0.00771 A1 -0.00032 A2 0.00000 A3 0.00032 A4 0.00236 A5 0.00000 A6 -0.00236 A7 0.01491 A8 0.01371 A9 0.01452 A10 -0.01451 A11 -0.01371 A12 -0.01491 A13 0.00381 A14 0.04145 A15 -0.00700 A16 0.01285 A17 -0.01294 A18 0.00989 A19 -0.01375 A20 -0.02417 A21 0.01375 A22 0.01296 A23 -0.00991 A24 0.02416 A25 0.00702 A26 -0.04146 A27 -0.00382 A28 -0.01284 A29 0.00006 A30 0.00270 D1 0.00017 D2 0.00383 D3 -0.00450 D4 0.00011 D5 -0.00313 D6 -0.00538 D7 0.00538 D8 0.00313 D9 -0.00010 D10 0.00451 D11 -0.00383 D12 -0.00018 D13 0.04855 D14 0.00571 D15 -0.00302 D16 0.00907 D17 0.03249 D18 0.01740 D19 0.00296 D20 -0.01208 D21 -0.00908 D22 0.00302 D23 0.01207 D24 -0.00299 D25 -0.03246 D26 -0.01738 D27 -0.00569 D28 -0.04854 Angle between quadratic step and forces= 81.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015656 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R2 2.02772 -0.00001 0.00000 -0.00003 -0.00003 2.02769 R3 2.03330 0.00000 0.00000 0.00000 0.00000 2.03330 R4 4.46018 0.00000 0.00000 0.00002 0.00002 4.46020 R5 4.46020 0.00000 0.00000 -0.00001 -0.00001 4.46018 R6 6.06153 0.00000 0.00000 0.00009 0.00009 6.06162 R7 5.97465 0.00000 0.00000 0.00001 0.00001 5.97465 R8 5.97463 0.00000 0.00000 0.00001 0.00001 5.97464 R9 6.06155 0.00000 0.00000 0.00004 0.00004 6.06159 R10 4.93722 0.00000 0.00000 0.00002 0.00002 4.93725 R11 4.93713 0.00000 0.00000 0.00002 0.00002 4.93716 R12 4.82853 0.00000 0.00000 0.00001 0.00001 4.82854 R13 4.82856 0.00000 0.00000 -0.00002 -0.00002 4.82854 R14 5.46881 0.00000 0.00000 -0.00036 -0.00036 5.46845 R15 5.24468 0.00000 0.00000 -0.00046 -0.00046 5.24423 R16 5.24373 0.00000 0.00000 0.00055 0.00055 5.24428 R17 5.46789 0.00000 0.00000 0.00058 0.00058 5.46847 R18 4.93718 0.00000 0.00000 -0.00002 -0.00002 4.93716 R19 4.93727 0.00000 0.00000 -0.00003 -0.00003 4.93724 R20 4.83731 0.00000 0.00000 0.00003 0.00003 4.83734 R21 5.02327 0.00000 0.00000 0.00019 0.00019 5.02346 R22 5.02354 0.00000 0.00000 -0.00005 -0.00005 5.02349 R23 4.83727 0.00000 0.00000 0.00007 0.00007 4.83734 R24 1.84546 0.00001 0.00000 0.00001 0.00001 1.84547 R25 1.86485 0.00000 0.00000 0.00001 0.00001 1.86486 R26 3.49243 0.00000 0.00000 -0.00003 -0.00003 3.49240 R27 3.51930 0.00000 0.00000 -0.00001 -0.00001 3.51929 R28 1.84245 0.00000 0.00000 0.00001 0.00001 1.84246 R29 1.86866 0.00000 0.00000 0.00000 0.00000 1.86866 R30 3.49241 0.00000 0.00000 -0.00002 -0.00002 3.49240 R31 1.84245 0.00001 0.00000 0.00001 0.00001 1.84246 R32 1.86866 0.00000 0.00000 0.00000 0.00000 1.86866 R33 3.51930 0.00000 0.00000 -0.00001 -0.00001 3.51929 R34 1.86485 0.00000 0.00000 0.00001 0.00001 1.86486 R35 1.84546 0.00001 0.00000 0.00002 0.00002 1.84547 A1 2.09843 0.00000 0.00000 -0.00001 -0.00001 2.09842 A2 2.08634 0.00000 0.00000 0.00000 0.00000 2.08634 A3 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A4 2.25215 0.00000 0.00000 -0.00002 -0.00002 2.25213 A5 2.35182 0.00000 0.00000 0.00001 0.00001 2.35183 A6 2.25211 0.00000 0.00000 0.00003 0.00003 2.25213 A7 0.73739 0.00000 0.00000 -0.00001 -0.00001 0.73738 A8 0.72759 0.00000 0.00000 0.00000 0.00000 0.72759 A9 0.73739 0.00000 0.00000 -0.00001 -0.00001 0.73739 A10 0.73740 0.00000 0.00000 -0.00001 -0.00001 0.73739 A11 0.72759 0.00000 0.00000 0.00000 0.00000 0.72759 A12 0.73738 0.00000 0.00000 0.00000 0.00000 0.73738 A13 1.85434 0.00000 0.00000 0.00000 0.00000 1.85434 A14 1.64624 0.00000 0.00000 0.00000 0.00000 1.64624 A15 1.75641 0.00000 0.00000 0.00004 0.00004 1.75645 A16 2.87406 0.00000 0.00000 -0.00002 -0.00002 2.87404 A17 2.04127 0.00000 0.00000 0.00004 0.00004 2.04132 A18 1.74858 0.00000 0.00000 -0.00003 -0.00003 1.74855 A19 1.78622 0.00000 0.00000 0.00000 0.00000 1.78622 A20 2.80148 0.00000 0.00000 -0.00002 -0.00002 2.80146 A21 1.78623 0.00000 0.00000 -0.00001 -0.00001 1.78622 A22 2.04133 0.00000 0.00000 -0.00002 -0.00002 2.04131 A23 1.74849 0.00000 0.00000 0.00006 0.00006 1.74855 A24 2.80143 0.00000 0.00000 0.00003 0.00003 2.80146 A25 1.75650 0.00000 0.00000 -0.00005 -0.00005 1.75645 A26 1.64628 0.00000 0.00000 -0.00003 -0.00003 1.64625 A27 1.85436 0.00000 0.00000 -0.00002 -0.00002 1.85434 A28 2.87400 0.00000 0.00000 0.00004 0.00004 2.87404 A29 3.06528 0.00000 0.00000 0.00001 0.00001 3.06529 A30 3.14325 0.00000 0.00000 0.00000 0.00000 3.14325 D1 -0.49294 0.00000 0.00000 -0.00002 -0.00002 -0.49296 D2 0.64533 0.00000 0.00000 -0.00002 -0.00002 0.64530 D3 0.49293 0.00000 0.00000 0.00003 0.00003 0.49296 D4 -0.64531 0.00000 0.00000 0.00002 0.00002 -0.64529 D5 0.55764 0.00000 0.00000 0.00005 0.00005 0.55768 D6 -0.55772 0.00000 0.00000 0.00004 0.00004 -0.55768 D7 -0.55764 0.00000 0.00000 -0.00004 -0.00004 -0.55769 D8 0.55772 0.00000 0.00000 -0.00004 -0.00004 0.55768 D9 -0.64528 0.00000 0.00000 -0.00001 -0.00001 -0.64529 D10 0.49298 0.00000 0.00000 -0.00002 -0.00002 0.49295 D11 0.64529 0.00000 0.00000 0.00001 0.00001 0.64530 D12 -0.49298 0.00000 0.00000 0.00002 0.00002 -0.49296 D13 1.89654 0.00000 0.00000 0.00024 0.00024 1.89677 D14 0.19073 0.00000 0.00000 0.00023 0.00023 0.19096 D15 -0.69925 0.00000 0.00000 -0.00040 -0.00040 -0.69966 D16 1.17588 0.00000 0.00000 -0.00040 -0.00040 1.17547 D17 -1.91468 0.00000 0.00000 -0.00015 -0.00015 -1.91482 D18 -0.00223 0.00000 0.00000 -0.00015 -0.00015 -0.00238 D19 -1.30171 0.00000 0.00000 -0.00022 -0.00022 -1.30194 D20 0.80518 0.00000 0.00000 -0.00019 -0.00019 0.80500 D21 1.17520 0.00000 0.00000 0.00026 0.00026 1.17546 D22 -0.69996 0.00000 0.00000 0.00030 0.00030 -0.69967 D23 0.80467 0.00000 0.00000 0.00031 0.00031 0.80498 D24 -1.30226 0.00000 0.00000 0.00032 0.00032 -1.30195 D25 -1.91504 0.00000 0.00000 0.00021 0.00021 -1.91482 D26 -0.00262 0.00000 0.00000 0.00023 0.00023 -0.00239 D27 0.19123 0.00000 0.00000 -0.00027 -0.00027 0.19097 D28 1.89710 0.00000 0.00000 -0.00032 -0.00032 1.89679 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-1.700352D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.073 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,5) 2.3602 -DE/DX = 0.0 ! ! R5 R(1,6) 2.3602 -DE/DX = 0.0 ! ! R6 R(1,7) 3.2076 -DE/DX = 0.0 ! ! R7 R(1,10) 3.1616 -DE/DX = 0.0 ! ! R8 R(1,13) 3.1616 -DE/DX = 0.0 ! ! R9 R(1,18) 3.2076 -DE/DX = 0.0 ! ! R10 R(2,5) 2.6127 -DE/DX = 0.0 ! ! R11 R(2,6) 2.6126 -DE/DX = 0.0 ! ! R12 R(3,5) 2.5551 -DE/DX = 0.0 ! ! R13 R(3,6) 2.5552 -DE/DX = 0.0 ! ! R14 R(3,8) 2.894 -DE/DX = 0.0 ! ! R15 R(3,11) 2.7754 -DE/DX = 0.0 ! ! R16 R(3,14) 2.7749 -DE/DX = 0.0 ! ! R17 R(3,16) 2.8935 -DE/DX = 0.0 ! ! R18 R(4,5) 2.6126 -DE/DX = 0.0 ! ! R19 R(4,6) 2.6127 -DE/DX = 0.0 ! ! R20 R(5,7) 2.5598 -DE/DX = 0.0 ! ! R21 R(5,13) 2.6582 -DE/DX = 0.0 ! ! R22 R(6,10) 2.6583 -DE/DX = 0.0 ! ! R23 R(6,18) 2.5598 -DE/DX = 0.0 ! ! R24 R(7,8) 0.9766 -DE/DX = 0.0 ! ! R25 R(8,9) 0.9868 -DE/DX = 0.0 ! ! R26 R(8,15) 1.8481 -DE/DX = 0.0 ! ! R27 R(9,11) 1.8623 -DE/DX = 0.0 ! ! R28 R(10,11) 0.975 -DE/DX = 0.0 ! ! R29 R(11,12) 0.9889 -DE/DX = 0.0 ! ! R30 R(12,16) 1.8481 -DE/DX = 0.0 ! ! R31 R(13,14) 0.975 -DE/DX = 0.0 ! ! R32 R(14,15) 0.9888 -DE/DX = 0.0 ! ! R33 R(14,17) 1.8623 -DE/DX = 0.0 ! ! R34 R(16,17) 0.9868 -DE/DX = 0.0 ! ! R35 R(16,18) 0.9766 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.2311 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.5385 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.2304 -DE/DX = 0.0 ! ! A4 A(5,2,6) 129.0385 -DE/DX = 0.0 ! ! A5 A(5,3,6) 134.7492 -DE/DX = 0.0 ! ! A6 A(5,4,6) 129.0362 -DE/DX = 0.0 ! ! A7 A(2,5,3) 42.2495 -DE/DX = 0.0 ! ! A8 A(2,5,4) 41.6881 -DE/DX = 0.0 ! ! A9 A(3,5,4) 42.2496 -DE/DX = 0.0 ! ! A10 A(2,6,3) 42.2498 -DE/DX = 0.0 ! ! A11 A(2,6,4) 41.6881 -DE/DX = 0.0 ! ! A12 A(3,6,4) 42.249 -DE/DX = 0.0 ! ! A13 A(7,8,9) 106.246 -DE/DX = 0.0 ! ! A14 A(7,8,15) 94.3227 -DE/DX = 0.0 ! ! A15 A(9,8,15) 100.635 -DE/DX = 0.0 ! ! A16 A(8,9,11) 164.6715 -DE/DX = 0.0 ! ! A17 A(9,11,10) 116.9564 -DE/DX = 0.0 ! ! A18 A(9,11,12) 100.1864 -DE/DX = 0.0 ! ! A19 A(10,11,12) 102.3428 -DE/DX = 0.0 ! ! A20 A(11,12,16) 160.5131 -DE/DX = 0.0 ! ! A21 A(13,14,15) 102.3434 -DE/DX = 0.0 ! ! A22 A(13,14,17) 116.9597 -DE/DX = 0.0 ! ! A23 A(15,14,17) 100.1813 -DE/DX = 0.0 ! ! A24 A(8,15,14) 160.5099 -DE/DX = 0.0 ! ! A25 A(12,16,17) 100.6398 -DE/DX = 0.0 ! ! A26 A(12,16,18) 94.3246 -DE/DX = 0.0 ! ! A27 A(17,16,18) 106.2468 -DE/DX = 0.0 ! ! A28 A(14,17,16) 164.6681 -DE/DX = 0.0 ! ! A29 L(5,1,6,-3,-1) 175.6278 -DE/DX = 0.0 ! ! A30 L(5,1,6,-2,-2) 180.0947 -DE/DX = 0.0 ! ! D1 D(6,2,5,3) -28.2433 -DE/DX = 0.0 ! ! D2 D(6,2,5,4) 36.9745 -DE/DX = 0.0 ! ! D3 D(5,2,6,3) 28.2429 -DE/DX = 0.0 ! ! D4 D(5,2,6,4) -36.9737 -DE/DX = 0.0 ! ! D5 D(6,3,5,2) 31.9502 -DE/DX = 0.0 ! ! D6 D(6,3,5,4) -31.9551 -DE/DX = 0.0 ! ! D7 D(5,3,6,2) -31.9507 -DE/DX = 0.0 ! ! D8 D(5,3,6,4) 31.9548 -DE/DX = 0.0 ! ! D9 D(6,4,5,2) -36.9719 -DE/DX = 0.0 ! ! D10 D(6,4,5,3) 28.2456 -DE/DX = 0.0 ! ! D11 D(5,4,6,2) 36.9727 -DE/DX = 0.0 ! ! D12 D(5,4,6,3) -28.2457 -DE/DX = 0.0 ! ! D13 D(7,8,9,11) 108.6635 -DE/DX = 0.0 ! ! D14 D(15,8,9,11) 10.9281 -DE/DX = 0.0 ! ! D15 D(7,8,15,14) -40.0642 -DE/DX = 0.0 ! ! D16 D(9,8,15,14) 67.3728 -DE/DX = 0.0 ! ! D17 D(8,9,11,10) -109.7029 -DE/DX = 0.0 ! ! D18 D(8,9,11,12) -0.128 -DE/DX = 0.0 ! ! D19 D(9,11,12,16) -74.5827 -DE/DX = 0.0 ! ! D20 D(10,11,12,16) 46.1336 -DE/DX = 0.0 ! ! D21 D(11,12,16,17) 67.3339 -DE/DX = 0.0 ! ! D22 D(11,12,16,18) -40.105 -DE/DX = 0.0 ! ! D23 D(13,14,15,8) 46.1041 -DE/DX = 0.0 ! ! D24 D(17,14,15,8) -74.6141 -DE/DX = 0.0 ! ! D25 D(13,14,17,16) -109.7236 -DE/DX = 0.0 ! ! D26 D(15,14,17,16) -0.1499 -DE/DX = 0.0 ! ! D27 D(12,16,17,14) 10.9569 -DE/DX = 0.0 ! ! 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FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 38 minutes 4.6 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Wed Jul 6 10:40:50 2005.