Entering Link 1 = C:\G09W\l1.exe PID= 2700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\app and gauche 0K\ DIENE_GAUCHE3_321G_0K.chk ------------------------------------------------ # opt freq hf/3-21g geom=connectivity temp=0.001 ------------------------------------------------ 1/18=20,19=15,38=1,57=2,112=-1000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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=1/1,2,3; 4/5=5,16=3/1; 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.65954 0.91617 0.48216 C -0.70284 0.95802 -0.26256 C -1.35275 -0.4022 -0.31722 C -2.53805 -0.68341 0.18144 C 2.27648 -0.96942 0.13292 C 1.69705 0.13549 -0.28729 H 1.00991 1.93609 0.61605 H -1.3627 1.65945 0.23585 H -0.77325 -1.17427 -0.79036 H -2.95514 -1.67096 0.12531 H 3.00833 -1.48552 -0.45897 H 1.95535 0.53948 -1.25193 H 2.04443 -1.40183 1.08878 H -3.14284 0.06147 0.6658 H -0.536 1.32585 -1.27192 H 0.51527 0.48234 1.46463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 estimate D2E/DX2 ! ! R2 R(1,6) 1.5093 estimate D2E/DX2 ! ! R3 R(1,7) 1.0867 estimate D2E/DX2 ! ! R4 R(1,16) 1.0836 estimate D2E/DX2 ! ! R5 R(2,3) 1.5085 estimate D2E/DX2 ! ! R6 R(2,8) 1.0844 estimate D2E/DX2 ! ! R7 R(2,15) 1.0872 estimate D2E/DX2 ! ! R8 R(3,4) 1.3163 estimate D2E/DX2 ! ! R9 R(3,9) 1.0751 estimate D2E/DX2 ! ! R10 R(4,10) 1.0735 estimate D2E/DX2 ! ! R11 R(4,14) 1.0748 estimate D2E/DX2 ! ! R12 R(5,6) 1.3165 estimate D2E/DX2 ! ! R13 R(5,11) 1.0734 estimate D2E/DX2 ! ! R14 R(5,13) 1.0745 estimate D2E/DX2 ! ! R15 R(6,12) 1.0773 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.8676 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.4568 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.191 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.0654 estimate D2E/DX2 ! ! A5 A(6,1,16) 110.2828 estimate D2E/DX2 ! ! A6 A(7,1,16) 107.8761 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.7763 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.3181 estimate D2E/DX2 ! ! A9 A(1,2,15) 108.6428 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.7407 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.728 estimate D2E/DX2 ! ! A12 A(8,2,15) 107.533 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.5318 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.5489 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.9129 estimate D2E/DX2 ! ! A16 A(3,4,10) 121.7751 estimate D2E/DX2 ! ! A17 A(3,4,14) 121.9612 estimate D2E/DX2 ! ! A18 A(10,4,14) 116.2636 estimate D2E/DX2 ! ! A19 A(6,5,11) 121.8428 estimate D2E/DX2 ! ! A20 A(6,5,13) 121.78 estimate D2E/DX2 ! ! A21 A(11,5,13) 116.377 estimate D2E/DX2 ! ! A22 A(1,6,5) 125.0265 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.3002 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.6725 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 67.7091 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -170.5917 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -53.5158 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -171.959 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -50.2598 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 66.816 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -54.6484 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 67.0508 estimate D2E/DX2 ! ! D9 D(16,1,2,15) -175.8733 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -117.2479 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 62.4309 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 122.7761 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -57.5451 estimate D2E/DX2 ! ! D14 D(16,1,6,5) 4.4838 estimate D2E/DX2 ! ! D15 D(16,1,6,12) -175.8374 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 120.8371 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -58.2289 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -0.6183 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -179.6842 estimate D2E/DX2 ! ! D20 D(15,2,3,4) -118.5687 estimate D2E/DX2 ! ! D21 D(15,2,3,9) 62.3654 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.4442 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.6448 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.4165 estimate D2E/DX2 ! ! D25 D(9,3,4,14) 179.6726 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.8605 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.1947 estimate D2E/DX2 ! ! D28 D(13,5,6,1) -0.3331 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9988 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 0.659541 0.916168 0.482158 2 6 0 -0.702835 0.958017 -0.262557 3 6 0 -1.352746 -0.402195 -0.317220 4 6 0 -2.538054 -0.683409 0.181442 5 6 0 2.276484 -0.969419 0.132924 6 6 0 1.697049 0.135486 -0.287286 7 1 0 1.009909 1.936092 0.616048 8 1 0 -1.362695 1.659453 0.235849 9 1 0 -0.773246 -1.174268 -0.790357 10 1 0 -2.955135 -1.670957 0.125308 11 1 0 3.008325 -1.485523 -0.458969 12 1 0 1.955346 0.539479 -1.251934 13 1 0 2.044429 -1.401829 1.088775 14 1 0 -3.142836 0.061472 0.665800 15 1 0 -0.536001 1.325853 -1.271917 16 1 0 0.515272 0.482342 1.464627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553197 0.000000 3 C 2.535032 1.508492 0.000000 4 C 3.587993 2.501888 1.316321 0.000000 5 C 2.508367 3.570400 3.700768 4.823270 0.000000 6 C 1.509282 2.537048 3.096974 4.338939 1.316486 7 H 1.086706 2.159183 3.452639 4.431558 3.206184 8 H 2.168543 1.084360 2.134567 2.621723 4.490566 9 H 2.835859 2.197765 1.075070 2.073616 3.193002 10 H 4.459422 3.483504 2.091229 1.073480 5.278452 11 H 3.488642 4.447716 4.495846 5.640553 1.073449 12 H 2.197289 2.867049 3.564255 4.872439 2.073098 13 H 2.767491 3.865544 3.810103 4.726366 1.074467 14 H 3.901577 2.760298 2.094215 1.074808 5.542177 15 H 2.161930 1.087173 2.136509 3.187099 3.892547 16 H 1.083635 2.166383 2.728896 3.511173 2.642520 6 7 8 9 10 6 C 0.000000 7 H 2.128463 0.000000 8 H 3.458060 2.418746 0.000000 9 H 2.840932 3.851228 3.070916 0.000000 10 H 5.007623 5.382676 3.693199 2.417805 0.000000 11 H 2.092030 4.105701 5.429499 3.808803 5.994883 12 H 1.077253 2.516691 3.804896 3.255026 5.558385 13 H 2.092261 3.526389 4.659123 3.394439 5.098660 14 H 4.933390 4.556530 2.430494 3.043420 1.824465 15 H 2.715324 2.515282 1.751591 2.557106 4.096989 16 H 2.141519 1.754463 2.534215 3.080518 4.298162 11 12 13 14 15 11 H 0.000000 12 H 2.416235 0.000000 13 H 1.825270 3.042290 0.000000 14 H 6.441668 5.467875 5.406281 0.000000 15 H 4.596408 2.612584 4.435283 3.485541 0.000000 16 H 3.713223 3.075188 2.455542 3.767892 3.050469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659541 0.916168 0.482158 2 6 0 -0.702835 0.958017 -0.262557 3 6 0 -1.352746 -0.402195 -0.317220 4 6 0 -2.538054 -0.683409 0.181442 5 6 0 2.276484 -0.969419 0.132924 6 6 0 1.697049 0.135486 -0.287286 7 1 0 1.009909 1.936092 0.616048 8 1 0 -1.362695 1.659453 0.235849 9 1 0 -0.773246 -1.174268 -0.790357 10 1 0 -2.955135 -1.670957 0.125308 11 1 0 3.008325 -1.485523 -0.458969 12 1 0 1.955346 0.539479 -1.251934 13 1 0 2.044429 -1.401829 1.088775 14 1 0 -3.142836 0.061472 0.665800 15 1 0 -0.536001 1.325853 -1.271917 16 1 0 0.515272 0.482342 1.464627 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0094494 1.9296971 1.6593621 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6590494670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) 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 of the initial guess is 1-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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661209 A.U. after 12 cycles Convg = 0.2663D-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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19627 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43554 0.50525 0.52538 Alpha virt. eigenvalues -- 0.59830 0.60600 0.86675 0.87431 0.94278 Alpha virt. eigenvalues -- 0.95011 0.96970 1.01303 1.02699 1.04079 Alpha virt. eigenvalues -- 1.08674 1.10366 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17223 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38374 1.40005 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44694 1.53749 1.59654 1.63873 1.66021 Alpha virt. eigenvalues -- 1.73927 1.77060 2.01323 2.08153 2.33002 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455977 0.248825 -0.090462 0.000540 -0.078898 0.270165 2 C 0.248825 5.462628 0.265670 -0.080357 0.000618 -0.091477 3 C -0.090462 0.265670 5.290670 0.544565 0.000111 -0.000156 4 C 0.000540 -0.080357 0.544565 5.195741 0.000054 0.000198 5 C -0.078898 0.000618 0.000111 0.000054 5.195649 0.541981 6 C 0.270165 -0.091477 -0.000156 0.000198 0.541981 5.288876 7 H 0.386848 -0.044847 0.004086 -0.000026 0.001057 -0.048696 8 H -0.037520 0.393966 -0.050613 0.001973 -0.000048 0.003526 9 H -0.001724 -0.039526 0.394990 -0.038972 0.001670 0.004257 10 H -0.000070 0.002671 -0.051775 0.396777 0.000000 0.000001 11 H 0.002579 -0.000071 0.000002 0.000000 0.395993 -0.051580 12 H -0.040624 0.000036 0.000154 0.000000 -0.041055 0.397754 13 H -0.001786 0.000001 0.000066 0.000004 0.399409 -0.054378 14 H 0.000013 -0.001840 -0.054816 0.399795 0.000000 -0.000001 15 H -0.048720 0.383750 -0.048360 0.000664 0.000180 -0.001457 16 H 0.388732 -0.041342 -0.000315 0.000863 0.001850 -0.048849 7 8 9 10 11 12 1 C 0.386848 -0.037520 -0.001724 -0.000070 0.002579 -0.040624 2 C -0.044847 0.393966 -0.039526 0.002671 -0.000071 0.000036 3 C 0.004086 -0.050613 0.394990 -0.051775 0.000002 0.000154 4 C -0.000026 0.001973 -0.038972 0.396777 0.000000 0.000000 5 C 0.001057 -0.000048 0.001670 0.000000 0.395993 -0.041055 6 C -0.048696 0.003526 0.004257 0.000001 -0.051580 0.397754 7 H 0.503833 -0.002194 0.000020 0.000001 -0.000063 -0.000652 8 H -0.002194 0.491684 0.002173 0.000058 0.000001 -0.000037 9 H 0.000020 0.002173 0.441890 -0.001941 0.000035 0.000078 10 H 0.000001 0.000058 -0.001941 0.467840 0.000000 0.000000 11 H -0.000063 0.000001 0.000035 0.000000 0.466347 -0.002096 12 H -0.000652 -0.000037 0.000078 0.000000 -0.002096 0.460397 13 H 0.000055 0.000000 0.000050 0.000000 -0.021368 0.002299 14 H -0.000001 0.002396 0.002189 -0.021970 0.000000 0.000000 15 H -0.000456 -0.023283 -0.000048 -0.000066 0.000000 0.001980 16 H -0.021918 -0.000743 0.000339 -0.000011 0.000054 0.002208 13 14 15 16 1 C -0.001786 0.000013 -0.048720 0.388732 2 C 0.000001 -0.001840 0.383750 -0.041342 3 C 0.000066 -0.054816 -0.048360 -0.000315 4 C 0.000004 0.399795 0.000664 0.000863 5 C 0.399409 0.000000 0.000180 0.001850 6 C -0.054378 -0.000001 -0.001457 -0.048849 7 H 0.000055 -0.000001 -0.000456 -0.021918 8 H 0.000000 0.002396 -0.023283 -0.000743 9 H 0.000050 0.002189 -0.000048 0.000339 10 H 0.000000 -0.021970 -0.000066 -0.000011 11 H -0.021368 0.000000 0.000000 0.000054 12 H 0.002299 0.000000 0.001980 0.002208 13 H 0.464954 0.000000 0.000006 0.002247 14 H 0.000000 0.472538 0.000083 0.000046 15 H 0.000006 0.000083 0.514249 0.003157 16 H 0.002247 0.000046 0.003157 0.489407 Mulliken atomic charges: 1 1 C -0.453875 2 C -0.458705 3 C -0.203816 4 C -0.421820 5 C -0.418572 6 C -0.210164 7 H 0.222953 8 H 0.218663 9 H 0.234522 10 H 0.208484 11 H 0.210165 12 H 0.219558 13 H 0.208442 14 H 0.201569 15 H 0.218319 16 H 0.224274 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006647 2 C -0.021723 3 C 0.030706 4 C -0.011767 5 C 0.000036 6 C 0.009395 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.1262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2969 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0485 YY= -37.4396 ZZ= -39.2176 XY= -0.8901 XZ= -2.1003 YZ= -0.1630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4623 ZZ= -0.3157 XY= -0.8901 XZ= -2.1003 YZ= -0.1630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7450 YYY= -0.4699 ZZZ= -0.0856 XYY= -0.1339 XXY= -4.9318 XXZ= 1.0559 XZZ= 4.0073 YZZ= 0.8149 YYZ= 0.1323 XYZ= -1.8122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -769.0011 YYYY= -212.8367 ZZZZ= -90.0151 XXXY= -11.2325 XXXZ= -30.2867 YYYX= 2.8120 YYYZ= 1.4254 ZZZX= -2.5780 ZZZY= -2.9709 XXYY= -148.5523 XXZZ= -145.9015 YYZZ= -50.9498 XXYZ= 1.2998 YYXZ= 0.0259 ZZXY= -3.3548 N-N= 2.176590494670D+02 E-N=-9.735347613338D+02 KE= 2.312809060955D+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 0.000030068 -0.000008991 -0.000010476 2 6 -0.000036704 -0.000016953 0.000003624 3 6 -0.000004126 0.000022657 0.000002482 4 6 0.000018750 0.000005046 -0.000010113 5 6 -0.000002412 0.000020784 -0.000007313 6 6 -0.000000760 -0.000014116 0.000030798 7 1 0.000004249 0.000001691 0.000001541 8 1 -0.000003153 0.000003730 -0.000003703 9 1 0.000005573 -0.000003277 -0.000004281 10 1 -0.000001141 -0.000002259 0.000007094 11 1 -0.000002810 -0.000006277 -0.000000416 12 1 -0.000003366 0.000003634 -0.000001134 13 1 -0.000000958 -0.000003473 -0.000003272 14 1 -0.000001437 -0.000001725 -0.000003907 15 1 -0.000003040 -0.000003795 0.000003587 16 1 0.000001268 0.000003324 -0.000004508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036704 RMS 0.000010957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025707 RMS 0.000007234 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 0.00643 0.00654 0.01712 0.01720 Eigenvalues --- 0.03193 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05424 0.05439 0.09173 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27381 0.31423 0.31502 Eigenvalues --- 0.35141 0.35196 0.35473 0.35559 0.36328 Eigenvalues --- 0.36597 0.36629 0.36671 0.36794 0.36798 Eigenvalues --- 0.62815 0.62857 RFO step: Lambda=-4.21654566D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071581 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93512 0.00002 0.00000 0.00009 0.00009 2.93521 R2 2.85213 -0.00002 0.00000 -0.00005 -0.00005 2.85208 R3 2.05358 0.00000 0.00000 0.00001 0.00001 2.05359 R4 2.04777 -0.00001 0.00000 -0.00002 -0.00002 2.04776 R5 2.85064 -0.00003 0.00000 -0.00008 -0.00008 2.85056 R6 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R7 2.05446 -0.00001 0.00000 -0.00001 -0.00001 2.05444 R8 2.48749 -0.00002 0.00000 -0.00003 -0.00003 2.48746 R9 2.03159 0.00001 0.00000 0.00002 0.00002 2.03161 R10 2.02858 0.00000 0.00000 0.00001 0.00001 2.02859 R11 2.03109 0.00000 0.00000 -0.00001 -0.00001 2.03109 R12 2.48780 -0.00002 0.00000 -0.00002 -0.00002 2.48777 R13 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03044 R15 2.03571 0.00000 0.00000 0.00000 0.00000 2.03572 A1 1.95246 0.00000 0.00000 -0.00002 -0.00002 1.95244 A2 1.89293 0.00001 0.00000 0.00008 0.00008 1.89301 A3 1.90574 0.00000 0.00000 -0.00004 -0.00004 1.90570 A4 1.90355 0.00000 0.00000 0.00004 0.00004 1.90359 A5 1.92480 0.00000 0.00000 -0.00005 -0.00005 1.92475 A6 1.88279 0.00000 0.00000 -0.00001 -0.00001 1.88279 A7 1.95086 -0.00002 0.00000 -0.00008 -0.00008 1.95078 A8 1.90796 0.00001 0.00000 0.00010 0.00010 1.90806 A9 1.89617 0.00000 0.00000 -0.00002 -0.00002 1.89615 A10 1.91534 0.00001 0.00000 0.00010 0.00010 1.91543 A11 1.91511 0.00000 0.00000 -0.00009 -0.00009 1.91503 A12 1.87680 0.00000 0.00000 -0.00001 -0.00001 1.87679 A13 2.17349 0.00000 0.00000 0.00002 0.00002 2.17350 A14 2.01671 0.00000 0.00000 -0.00003 -0.00003 2.01668 A15 2.09287 0.00000 0.00000 0.00001 0.00001 2.09288 A16 2.12538 0.00000 0.00000 0.00002 0.00002 2.12540 A17 2.12862 0.00000 0.00000 0.00000 0.00000 2.12862 A18 2.02918 0.00000 0.00000 -0.00002 -0.00002 2.02916 A19 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A20 2.12546 0.00000 0.00000 0.00001 0.00001 2.12547 A21 2.03116 0.00000 0.00000 -0.00003 -0.00003 2.03114 A22 2.18212 0.00001 0.00000 0.00005 0.00005 2.18217 A23 2.01237 -0.00001 0.00000 -0.00005 -0.00005 2.01231 A24 2.08868 0.00000 0.00000 0.00001 0.00001 2.08868 D1 1.18175 -0.00001 0.00000 -0.00100 -0.00100 1.18075 D2 -2.97739 0.00000 0.00000 -0.00086 -0.00086 -2.97825 D3 -0.93403 0.00000 0.00000 -0.00083 -0.00083 -0.93485 D4 -3.00125 -0.00001 0.00000 -0.00091 -0.00091 -3.00216 D5 -0.87720 0.00000 0.00000 -0.00077 -0.00077 -0.87797 D6 1.16616 0.00000 0.00000 -0.00074 -0.00074 1.16542 D7 -0.95379 0.00000 0.00000 -0.00090 -0.00090 -0.95469 D8 1.17026 0.00000 0.00000 -0.00076 -0.00076 1.16950 D9 -3.06957 0.00000 0.00000 -0.00072 -0.00072 -3.07029 D10 -2.04636 0.00001 0.00000 0.00047 0.00047 -2.04589 D11 1.08962 0.00000 0.00000 0.00027 0.00027 1.08989 D12 2.14285 0.00000 0.00000 0.00036 0.00036 2.14320 D13 -1.00435 0.00000 0.00000 0.00015 0.00015 -1.00420 D14 0.07826 0.00000 0.00000 0.00037 0.00037 0.07863 D15 -3.06894 0.00000 0.00000 0.00017 0.00017 -3.06877 D16 2.10900 0.00000 0.00000 0.00016 0.00016 2.10917 D17 -1.01629 0.00001 0.00000 0.00028 0.00028 -1.01601 D18 -0.01079 0.00000 0.00000 0.00002 0.00002 -0.01077 D19 -3.13608 0.00000 0.00000 0.00013 0.00013 -3.13595 D20 -2.06941 0.00000 0.00000 0.00002 0.00002 -2.06939 D21 1.08848 0.00000 0.00000 0.00014 0.00014 1.08862 D22 -3.13189 0.00001 0.00000 0.00023 0.00023 -3.13166 D23 0.01125 0.00000 0.00000 0.00016 0.00016 0.01141 D24 -0.00727 0.00000 0.00000 0.00011 0.00011 -0.00716 D25 3.13588 0.00000 0.00000 0.00004 0.00004 3.13592 D26 3.13916 -0.00001 0.00000 -0.00026 -0.00026 3.13890 D27 0.00340 0.00000 0.00000 -0.00005 -0.00005 0.00335 D28 -0.00581 0.00000 0.00000 0.00000 0.00000 -0.00581 D29 -3.14157 0.00001 0.00000 0.00021 0.00021 -3.14136 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002078 0.001800 NO RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-2.108247D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659677 0.916614 0.482075 2 6 0 -0.702913 0.958372 -0.262353 3 6 0 -1.352334 -0.402012 -0.317357 4 6 0 -2.537488 -0.683802 0.181308 5 6 0 2.275790 -0.969718 0.133063 6 6 0 1.696812 0.135373 -0.287248 7 1 0 1.010304 1.936513 0.615517 8 1 0 -1.362901 1.659506 0.236317 9 1 0 -0.772531 -1.173760 -0.790677 10 1 0 -2.954148 -1.671527 0.125109 11 1 0 3.007225 -1.486342 -0.458882 12 1 0 1.955097 0.539044 -1.252037 13 1 0 2.043592 -1.401925 1.088968 14 1 0 -3.142560 0.060748 0.665807 15 1 0 -0.536352 1.326490 -1.271647 16 1 0 0.515537 0.483188 1.464730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553245 0.000000 3 C 2.534966 1.508449 0.000000 4 C 3.587987 2.501846 1.316306 0.000000 5 C 2.508362 3.570232 3.699791 4.822004 0.000000 6 C 1.509253 2.537051 3.096285 4.338189 1.316473 7 H 1.086710 2.159288 3.452681 4.431863 3.206305 8 H 2.168665 1.084364 2.134601 2.621788 4.490385 9 H 2.835627 2.197717 1.075081 2.073617 3.191738 10 H 4.459331 3.483469 2.091232 1.073483 5.276823 11 H 3.488636 4.447513 4.494614 5.638950 1.073451 12 H 2.197229 2.867111 3.563469 4.871668 2.073091 13 H 2.767519 3.865276 3.809184 4.725022 1.074465 14 H 3.901701 2.760269 2.094198 1.074805 5.541137 15 H 2.161950 1.087165 2.136403 3.186989 3.892804 16 H 1.083626 2.166389 2.729168 3.511409 2.642492 6 7 8 9 10 6 C 0.000000 7 H 2.128470 0.000000 8 H 3.458171 2.419220 0.000000 9 H 2.839881 3.850932 3.070936 0.000000 10 H 5.006631 5.382874 3.693266 2.417827 0.000000 11 H 2.092032 4.105845 5.429333 3.807145 5.992772 12 H 1.077255 2.516606 3.805225 3.253691 5.557323 13 H 2.092250 3.526614 4.658708 3.393475 5.096971 14 H 4.932890 4.557115 2.430571 3.043418 1.824453 15 H 2.715662 2.515086 1.751582 2.557023 4.096922 16 H 2.141452 1.754455 2.534019 3.080821 4.298383 11 12 13 14 15 11 H 0.000000 12 H 2.416249 0.000000 13 H 1.825255 3.042285 0.000000 14 H 6.440362 5.467449 5.405057 0.000000 15 H 4.596689 2.613000 4.435410 3.485420 0.000000 16 H 3.713198 3.075106 2.455565 3.768077 3.050474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659675 0.916587 0.482072 2 6 0 -0.702914 0.958360 -0.262356 3 6 0 -1.352350 -0.402017 -0.317360 4 6 0 -2.537507 -0.683794 0.181306 5 6 0 2.275768 -0.969762 0.133060 6 6 0 1.696802 0.135335 -0.287251 7 1 0 1.010313 1.936482 0.615514 8 1 0 -1.362895 1.659501 0.236314 9 1 0 -0.772555 -1.173771 -0.790680 10 1 0 -2.954178 -1.671514 0.125106 11 1 0 3.007198 -1.486394 -0.458885 12 1 0 1.955091 0.539004 -1.252039 13 1 0 2.043565 -1.401966 1.088965 14 1 0 -3.142571 0.060762 0.665804 15 1 0 -0.536349 1.326476 -1.271650 16 1 0 0.515531 0.483163 1.464728 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0060533 1.9305161 1.6597607 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6669338389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661216 A.U. after 8 cycles Convg = 0.2121D-08 -V/T = 2.0018 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 0.000006919 -0.000003253 0.000008513 2 6 -0.000002337 -0.000007639 -0.000015818 3 6 -0.000001964 -0.000000219 0.000009974 4 6 -0.000000161 -0.000003541 0.000000586 5 6 -0.000006317 -0.000002226 -0.000005457 6 6 -0.000002499 0.000002427 -0.000004161 7 1 -0.000004464 -0.000000668 -0.000002202 8 1 0.000006171 -0.000001067 0.000002234 9 1 -0.000003493 0.000003341 0.000001681 10 1 -0.000002589 0.000001084 -0.000002512 11 1 0.000002595 0.000001746 0.000001901 12 1 0.000005255 0.000002765 0.000000107 13 1 0.000003281 0.000001264 0.000002474 14 1 -0.000001033 -0.000000328 0.000001624 15 1 0.000003577 0.000005352 -0.000002151 16 1 -0.000002940 0.000000961 0.000003208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015818 RMS 0.000004359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011870 RMS 0.000003629 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.16D-09 DEPred=-2.11D-08 R= 2.92D-01 Trust test= 2.92D-01 RLast= 2.71D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00331 0.00598 0.00655 0.01718 0.01787 Eigenvalues --- 0.03178 0.03194 0.03195 0.03307 0.04155 Eigenvalues --- 0.04864 0.05435 0.05514 0.09174 0.09459 Eigenvalues --- 0.12689 0.12740 0.15852 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.21602 0.21976 Eigenvalues --- 0.21999 0.22912 0.26478 0.31013 0.31460 Eigenvalues --- 0.35173 0.35233 0.35498 0.35613 0.36325 Eigenvalues --- 0.36627 0.36666 0.36730 0.36789 0.36798 Eigenvalues --- 0.62428 0.62900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.58545 0.41455 Iteration 1 RMS(Cart)= 0.00039646 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93521 0.00000 -0.00004 0.00005 0.00002 2.93522 R2 2.85208 0.00000 0.00002 -0.00003 0.00000 2.85207 R3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.04776 0.00000 0.00001 0.00000 0.00000 2.04776 R5 2.85056 0.00000 0.00003 -0.00004 0.00000 2.85055 R6 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R7 2.05444 0.00000 0.00001 0.00000 0.00001 2.05445 R8 2.48746 0.00000 0.00001 -0.00001 0.00000 2.48746 R9 2.03161 -0.00001 -0.00001 0.00000 -0.00001 2.03160 R10 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R11 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R12 2.48777 0.00000 0.00001 -0.00001 0.00000 2.48777 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.03572 0.00000 0.00000 0.00001 0.00000 2.03572 A1 1.95244 0.00001 0.00001 0.00001 0.00002 1.95246 A2 1.89301 -0.00001 -0.00003 0.00000 -0.00004 1.89297 A3 1.90570 0.00000 0.00002 -0.00002 0.00000 1.90570 A4 1.90359 0.00000 -0.00002 -0.00001 -0.00002 1.90356 A5 1.92475 0.00000 0.00002 0.00002 0.00004 1.92479 A6 1.88279 0.00000 0.00000 -0.00001 0.00000 1.88278 A7 1.95078 0.00001 0.00003 -0.00001 0.00003 1.95081 A8 1.90806 -0.00001 -0.00004 -0.00001 -0.00005 1.90801 A9 1.89615 0.00000 0.00001 -0.00001 0.00000 1.89615 A10 1.91543 0.00000 -0.00004 0.00002 -0.00002 1.91541 A11 1.91503 0.00000 0.00004 0.00002 0.00005 1.91508 A12 1.87679 0.00000 0.00000 -0.00001 0.00000 1.87679 A13 2.17350 0.00000 -0.00001 0.00002 0.00001 2.17352 A14 2.01668 0.00000 0.00001 -0.00002 0.00000 2.01668 A15 2.09288 0.00000 0.00000 0.00000 -0.00001 2.09288 A16 2.12540 0.00000 -0.00001 0.00002 0.00001 2.12541 A17 2.12862 0.00000 0.00000 0.00000 0.00000 2.12863 A18 2.02916 0.00000 0.00001 -0.00002 -0.00001 2.02915 A19 2.12658 0.00000 -0.00001 0.00001 0.00000 2.12658 A20 2.12547 0.00000 0.00000 0.00001 0.00000 2.12547 A21 2.03114 0.00000 0.00001 -0.00002 -0.00001 2.03113 A22 2.18217 0.00000 -0.00002 0.00003 0.00001 2.18218 A23 2.01231 0.00000 0.00002 -0.00002 0.00000 2.01231 A24 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 D1 1.18075 0.00001 0.00041 0.00017 0.00059 1.18134 D2 -2.97825 0.00001 0.00036 0.00018 0.00054 -2.97771 D3 -0.93485 0.00000 0.00034 0.00017 0.00051 -0.93435 D4 -3.00216 0.00001 0.00038 0.00017 0.00055 -3.00161 D5 -0.87797 0.00000 0.00032 0.00018 0.00050 -0.87747 D6 1.16542 0.00000 0.00030 0.00016 0.00046 1.16589 D7 -0.95469 0.00000 0.00037 0.00015 0.00052 -0.95417 D8 1.16950 0.00000 0.00031 0.00016 0.00047 1.16998 D9 -3.07029 -0.00001 0.00030 0.00014 0.00044 -3.06985 D10 -2.04589 0.00000 -0.00020 0.00021 0.00001 -2.04588 D11 1.08989 0.00000 -0.00011 0.00020 0.00009 1.08999 D12 2.14320 0.00000 -0.00015 0.00021 0.00006 2.14326 D13 -1.00420 0.00000 -0.00006 0.00021 0.00014 -1.00406 D14 0.07863 0.00000 -0.00015 0.00021 0.00005 0.07868 D15 -3.06877 0.00000 -0.00007 0.00020 0.00013 -3.06864 D16 2.10917 0.00000 -0.00007 0.00005 -0.00002 2.10915 D17 -1.01601 0.00000 -0.00012 0.00005 -0.00007 -1.01608 D18 -0.01077 0.00000 -0.00001 0.00006 0.00005 -0.01072 D19 -3.13595 0.00000 -0.00006 0.00005 -0.00001 -3.13595 D20 -2.06939 0.00000 -0.00001 0.00005 0.00004 -2.06935 D21 1.08862 0.00000 -0.00006 0.00004 -0.00002 1.08860 D22 -3.13166 0.00000 -0.00009 0.00003 -0.00007 -3.13173 D23 0.01141 0.00000 -0.00007 0.00003 -0.00003 0.01138 D24 -0.00716 0.00000 -0.00005 0.00003 -0.00001 -0.00717 D25 3.13592 0.00000 -0.00002 0.00004 0.00002 3.13594 D26 3.13890 0.00000 0.00011 -0.00002 0.00008 3.13898 D27 0.00335 0.00000 0.00002 -0.00002 0.00000 0.00335 D28 -0.00581 0.00000 0.00000 -0.00001 -0.00001 -0.00582 D29 -3.14136 -0.00001 -0.00009 -0.00001 -0.00010 -3.14146 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-8.448397D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5093 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5084 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0844 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0872 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3163 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0751 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0748 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0735 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0745 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8666 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.4614 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.1886 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.0676 -DE/DX = 0.0 ! ! A5 A(6,1,16) 110.2798 -DE/DX = 0.0 ! ! A6 A(7,1,16) 107.8756 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7716 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.3241 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.6415 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.7462 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.7231 -DE/DX = 0.0 ! ! A12 A(8,2,15) 107.5324 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.5326 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5474 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.9134 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.7765 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.9611 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.2624 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.844 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.7803 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.3755 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.0293 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.2971 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.6728 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 67.6518 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.641 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -53.5632 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -172.0111 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -50.3039 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 66.7739 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -54.6998 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 67.0075 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -175.9147 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -117.2208 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 62.4464 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 122.7965 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -57.5363 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 4.5052 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -175.8276 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 120.8465 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -58.2129 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -0.6172 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -179.6766 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) -118.5673 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) 62.3733 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.4311 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 0.6539 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.4102 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 179.6748 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 179.8457 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.1921 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) -0.333 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.9866 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659677 0.916614 0.482075 2 6 0 -0.702913 0.958372 -0.262353 3 6 0 -1.352334 -0.402012 -0.317357 4 6 0 -2.537488 -0.683802 0.181308 5 6 0 2.275790 -0.969718 0.133063 6 6 0 1.696812 0.135373 -0.287248 7 1 0 1.010304 1.936513 0.615517 8 1 0 -1.362901 1.659506 0.236317 9 1 0 -0.772531 -1.173760 -0.790677 10 1 0 -2.954148 -1.671527 0.125109 11 1 0 3.007225 -1.486342 -0.458882 12 1 0 1.955097 0.539044 -1.252037 13 1 0 2.043592 -1.401925 1.088968 14 1 0 -3.142560 0.060748 0.665807 15 1 0 -0.536352 1.326490 -1.271647 16 1 0 0.515537 0.483188 1.464730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553245 0.000000 3 C 2.534966 1.508449 0.000000 4 C 3.587987 2.501846 1.316306 0.000000 5 C 2.508362 3.570232 3.699791 4.822004 0.000000 6 C 1.509253 2.537051 3.096285 4.338189 1.316473 7 H 1.086710 2.159288 3.452681 4.431863 3.206305 8 H 2.168665 1.084364 2.134601 2.621788 4.490385 9 H 2.835627 2.197717 1.075081 2.073617 3.191738 10 H 4.459331 3.483469 2.091232 1.073483 5.276823 11 H 3.488636 4.447513 4.494614 5.638950 1.073451 12 H 2.197229 2.867111 3.563469 4.871668 2.073091 13 H 2.767519 3.865276 3.809184 4.725022 1.074465 14 H 3.901701 2.760269 2.094198 1.074805 5.541137 15 H 2.161950 1.087165 2.136403 3.186989 3.892804 16 H 1.083626 2.166389 2.729168 3.511409 2.642492 6 7 8 9 10 6 C 0.000000 7 H 2.128470 0.000000 8 H 3.458171 2.419220 0.000000 9 H 2.839881 3.850932 3.070936 0.000000 10 H 5.006631 5.382874 3.693266 2.417827 0.000000 11 H 2.092032 4.105845 5.429333 3.807145 5.992772 12 H 1.077255 2.516606 3.805225 3.253691 5.557323 13 H 2.092250 3.526614 4.658708 3.393475 5.096971 14 H 4.932890 4.557115 2.430571 3.043418 1.824453 15 H 2.715662 2.515086 1.751582 2.557023 4.096922 16 H 2.141452 1.754455 2.534019 3.080821 4.298383 11 12 13 14 15 11 H 0.000000 12 H 2.416249 0.000000 13 H 1.825255 3.042285 0.000000 14 H 6.440362 5.467449 5.405057 0.000000 15 H 4.596689 2.613000 4.435410 3.485420 0.000000 16 H 3.713198 3.075106 2.455565 3.768077 3.050474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659675 0.916587 0.482072 2 6 0 -0.702914 0.958360 -0.262356 3 6 0 -1.352350 -0.402017 -0.317360 4 6 0 -2.537507 -0.683794 0.181306 5 6 0 2.275768 -0.969762 0.133060 6 6 0 1.696802 0.135335 -0.287251 7 1 0 1.010313 1.936482 0.615514 8 1 0 -1.362895 1.659501 0.236314 9 1 0 -0.772555 -1.173771 -0.790680 10 1 0 -2.954178 -1.671514 0.125106 11 1 0 3.007198 -1.486394 -0.458885 12 1 0 1.955091 0.539004 -1.252039 13 1 0 2.043565 -1.401966 1.088965 14 1 0 -3.142571 0.060762 0.665804 15 1 0 -0.536349 1.326476 -1.271650 16 1 0 0.515531 0.483163 1.464728 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0060533 1.9305161 1.6597607 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76631 -0.74783 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54806 -0.52245 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36989 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35811 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43553 0.50520 0.52542 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86673 0.87434 0.94276 Alpha virt. eigenvalues -- 0.95008 0.96970 1.01304 1.02701 1.04077 Alpha virt. eigenvalues -- 1.08679 1.10366 1.11575 1.11995 1.14075 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38378 1.40007 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53728 1.59663 1.63885 1.66021 Alpha virt. eigenvalues -- 1.73927 1.77059 2.01321 2.08165 2.32998 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455914 0.248876 -0.090474 0.000541 -0.078897 0.270165 2 C 0.248876 5.462603 0.265659 -0.080363 0.000614 -0.091469 3 C -0.090474 0.265659 5.290731 0.544567 0.000108 -0.000181 4 C 0.000541 -0.080363 0.544567 5.195731 0.000054 0.000198 5 C -0.078897 0.000614 0.000108 0.000054 5.195639 0.541984 6 C 0.270165 -0.091469 -0.000181 0.000198 0.541984 5.288905 7 H 0.386851 -0.044832 0.004085 -0.000026 0.001059 -0.048692 8 H -0.037501 0.393969 -0.050603 0.001972 -0.000048 0.003525 9 H -0.001728 -0.039529 0.394987 -0.038967 0.001673 0.004262 10 H -0.000070 0.002671 -0.051774 0.396779 0.000000 0.000001 11 H 0.002579 -0.000071 0.000002 0.000000 0.395994 -0.051579 12 H -0.040632 0.000038 0.000154 0.000000 -0.041057 0.397754 13 H -0.001786 0.000001 0.000066 0.000004 0.399408 -0.054379 14 H 0.000012 -0.001840 -0.054821 0.399799 0.000000 -0.000001 15 H -0.048719 0.383742 -0.048381 0.000665 0.000180 -0.001452 16 H 0.388728 -0.041344 -0.000312 0.000863 0.001850 -0.048863 7 8 9 10 11 12 1 C 0.386851 -0.037501 -0.001728 -0.000070 0.002579 -0.040632 2 C -0.044832 0.393969 -0.039529 0.002671 -0.000071 0.000038 3 C 0.004085 -0.050603 0.394987 -0.051774 0.000002 0.000154 4 C -0.000026 0.001972 -0.038967 0.396779 0.000000 0.000000 5 C 0.001059 -0.000048 0.001673 0.000000 0.395994 -0.041057 6 C -0.048692 0.003525 0.004262 0.000001 -0.051579 0.397754 7 H 0.503822 -0.002189 0.000020 0.000001 -0.000063 -0.000654 8 H -0.002189 0.491652 0.002172 0.000058 0.000001 -0.000037 9 H 0.000020 0.002172 0.441866 -0.001941 0.000035 0.000078 10 H 0.000001 0.000058 -0.001941 0.467844 0.000000 0.000000 11 H -0.000063 0.000001 0.000035 0.000000 0.466344 -0.002096 12 H -0.000654 -0.000037 0.000078 0.000000 -0.002096 0.460409 13 H 0.000055 0.000000 0.000050 0.000000 -0.021369 0.002299 14 H -0.000001 0.002396 0.002189 -0.021971 0.000000 0.000000 15 H -0.000460 -0.023283 -0.000048 -0.000066 0.000000 0.001979 16 H -0.021921 -0.000747 0.000338 -0.000011 0.000054 0.002209 13 14 15 16 1 C -0.001786 0.000012 -0.048719 0.388728 2 C 0.000001 -0.001840 0.383742 -0.041344 3 C 0.000066 -0.054821 -0.048381 -0.000312 4 C 0.000004 0.399799 0.000665 0.000863 5 C 0.399408 0.000000 0.000180 0.001850 6 C -0.054379 -0.000001 -0.001452 -0.048863 7 H 0.000055 -0.000001 -0.000460 -0.021921 8 H 0.000000 0.002396 -0.023283 -0.000747 9 H 0.000050 0.002189 -0.000048 0.000338 10 H 0.000000 -0.021971 -0.000066 -0.000011 11 H -0.021369 0.000000 0.000000 0.000054 12 H 0.002299 0.000000 0.001979 0.002209 13 H 0.464951 0.000000 0.000006 0.002248 14 H 0.000000 0.472547 0.000083 0.000046 15 H 0.000006 0.000083 0.514278 0.003158 16 H 0.002248 0.000046 0.003158 0.489432 Mulliken atomic charges: 1 1 C -0.453860 2 C -0.458725 3 C -0.203816 4 C -0.421816 5 C -0.418562 6 C -0.210177 7 H 0.222945 8 H 0.218666 9 H 0.234542 10 H 0.208479 11 H 0.210168 12 H 0.219556 13 H 0.208447 14 H 0.201563 15 H 0.218319 16 H 0.224271 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006644 2 C -0.021740 3 C 0.030726 4 C -0.011774 5 C 0.000053 6 C 0.009379 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 771.9751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2968 Z= -0.0516 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0508 YY= -37.4385 ZZ= -39.2169 XY= -0.8905 XZ= -2.1009 YZ= -0.1624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1487 YY= 1.4636 ZZ= -0.3148 XY= -0.8905 XZ= -2.1009 YZ= -0.1624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7520 YYY= -0.4735 ZZZ= -0.0849 XYY= -0.1301 XXY= -4.9282 XXZ= 1.0575 XZZ= 4.0063 YZZ= 0.8141 YYZ= 0.1312 XYZ= -1.8087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7400 YYYY= -212.9363 ZZZZ= -90.0094 XXXY= -11.2224 XXXZ= -30.2913 YYYX= 2.8072 YYYZ= 1.4212 ZZZX= -2.5933 ZZZY= -2.9735 XXYY= -148.5137 XXZZ= -145.8452 YYZZ= -50.9673 XXYZ= 1.3009 YYXZ= 0.0180 ZZXY= -3.3564 N-N= 2.176669338389D+02 E-N=-9.735506693662D+02 KE= 2.312810511830D+02 1|1|UNPC-CHWS-LAP66|FOpt|RHF|3-21G|C6H10|LL4310|29-Nov-2012|0||# opt f req hf/3-21g geom=connectivity temp=0.001||Title Card Required||0,1|C, 0.6596769901,0.9166138133,0.4820751932|C,-0.7029128607,0.9583720466,-0 .262353431|C,-1.3523340285,-0.4020122758,-0.3173570448|C,-2.5374876102 ,-0.6838016352,0.1813084853|C,2.2757904466,-0.9697177321,0.1330625361| C,1.696811821,0.1353725285,-0.2872484519|H,1.0103035999,1.9365127636,0 .6155166744|H,-1.3629009191,1.6595059308,0.2363165685|H,-0.7725312859, -1.1737601134,-0.7906773988|H,-2.954148427,-1.6715266018,0.1251085467| H,3.0072251415,-1.4863419029,-0.4588823728|H,1.9550968006,0.5390443649 ,-1.252036666|H,2.0435915256,-1.4019248864,1.0889682073|H,-3.142559661 ,0.0607478219,0.6658070845|H,-0.5363516095,1.3264901855,-1.2716473752| H,0.5155370765,0.4831876924,1.4647304447||Version=EM64W-G09RevC.01|Sta te=1-A|HF=-231.6926612|RMSD=2.121e-009|RMSF=4.359e-006|Dipole=0.062443 8,0.1167542,-0.0203202|Quadrupole=-0.8540443,1.0881194,-0.2340751,-0.6 620743,-1.5619839,-0.1207278|PG=C01 [X(C6H10)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 15:21:05 2012. 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=1,112=-1000/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=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: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\app and gauche 0K\DIENE_GAUCHE3_321G_0K.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6596769901,0.9166138133,0.4820751932 C,0,-0.7029128607,0.9583720466,-0.262353431 C,0,-1.3523340285,-0.4020122758,-0.3173570448 C,0,-2.5374876102,-0.6838016352,0.1813084853 C,0,2.2757904466,-0.9697177321,0.1330625361 C,0,1.696811821,0.1353725285,-0.2872484519 H,0,1.0103035999,1.9365127636,0.6155166744 H,0,-1.3629009191,1.6595059308,0.2363165685 H,0,-0.7725312859,-1.1737601134,-0.7906773988 H,0,-2.954148427,-1.6715266018,0.1251085467 H,0,3.0072251415,-1.4863419029,-0.4588823728 H,0,1.9550968006,0.5390443649,-1.252036666 H,0,2.0435915256,-1.4019248864,1.0889682073 H,0,-3.142559661,0.0607478219,0.6658070845 H,0,-0.5363516095,1.3264901855,-1.2716473752 H,0,0.5155370765,0.4831876924,1.4647304447 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5093 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0836 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5084 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0844 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3163 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0751 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0735 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0748 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3165 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0735 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0745 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0773 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.8666 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.4614 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.1886 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.0676 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 110.2798 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 107.8756 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7716 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.3241 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.6415 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.7462 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 109.7231 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 107.5324 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 124.5326 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.5474 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 119.9134 calculate D2E/DX2 analytically ! ! A16 A(3,4,10) 121.7765 calculate D2E/DX2 analytically ! ! A17 A(3,4,14) 121.9611 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 116.2624 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 121.844 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 121.7803 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 116.3755 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 125.0293 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 115.2971 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 119.6728 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 67.6518 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.641 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -53.5632 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -172.0111 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -50.3039 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 66.7739 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -54.6998 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) 67.0075 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) -175.9147 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -117.2208 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 62.4464 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) 122.7965 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -57.5363 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 4.5052 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) -175.8276 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 120.8465 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -58.2129 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -0.6172 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -179.6766 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,4) -118.5673 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,9) 62.3733 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -179.4311 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,14) 0.6539 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.4102 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) 179.6748 calculate D2E/DX2 analytically ! ! D26 D(11,5,6,1) 179.8457 calculate D2E/DX2 analytically ! ! D27 D(11,5,6,12) 0.1921 calculate D2E/DX2 analytically ! ! D28 D(13,5,6,1) -0.333 calculate D2E/DX2 analytically ! ! D29 D(13,5,6,12) -179.9866 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 0.659677 0.916614 0.482075 2 6 0 -0.702913 0.958372 -0.262353 3 6 0 -1.352334 -0.402012 -0.317357 4 6 0 -2.537488 -0.683802 0.181308 5 6 0 2.275790 -0.969718 0.133063 6 6 0 1.696812 0.135373 -0.287248 7 1 0 1.010304 1.936513 0.615517 8 1 0 -1.362901 1.659506 0.236317 9 1 0 -0.772531 -1.173760 -0.790677 10 1 0 -2.954148 -1.671527 0.125109 11 1 0 3.007225 -1.486342 -0.458882 12 1 0 1.955097 0.539044 -1.252037 13 1 0 2.043592 -1.401925 1.088968 14 1 0 -3.142560 0.060748 0.665807 15 1 0 -0.536352 1.326490 -1.271647 16 1 0 0.515537 0.483188 1.464730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553245 0.000000 3 C 2.534966 1.508449 0.000000 4 C 3.587987 2.501846 1.316306 0.000000 5 C 2.508362 3.570232 3.699791 4.822004 0.000000 6 C 1.509253 2.537051 3.096285 4.338189 1.316473 7 H 1.086710 2.159288 3.452681 4.431863 3.206305 8 H 2.168665 1.084364 2.134601 2.621788 4.490385 9 H 2.835627 2.197717 1.075081 2.073617 3.191738 10 H 4.459331 3.483469 2.091232 1.073483 5.276823 11 H 3.488636 4.447513 4.494614 5.638950 1.073451 12 H 2.197229 2.867111 3.563469 4.871668 2.073091 13 H 2.767519 3.865276 3.809184 4.725022 1.074465 14 H 3.901701 2.760269 2.094198 1.074805 5.541137 15 H 2.161950 1.087165 2.136403 3.186989 3.892804 16 H 1.083626 2.166389 2.729168 3.511409 2.642492 6 7 8 9 10 6 C 0.000000 7 H 2.128470 0.000000 8 H 3.458171 2.419220 0.000000 9 H 2.839881 3.850932 3.070936 0.000000 10 H 5.006631 5.382874 3.693266 2.417827 0.000000 11 H 2.092032 4.105845 5.429333 3.807145 5.992772 12 H 1.077255 2.516606 3.805225 3.253691 5.557323 13 H 2.092250 3.526614 4.658708 3.393475 5.096971 14 H 4.932890 4.557115 2.430571 3.043418 1.824453 15 H 2.715662 2.515086 1.751582 2.557023 4.096922 16 H 2.141452 1.754455 2.534019 3.080821 4.298383 11 12 13 14 15 11 H 0.000000 12 H 2.416249 0.000000 13 H 1.825255 3.042285 0.000000 14 H 6.440362 5.467449 5.405057 0.000000 15 H 4.596689 2.613000 4.435410 3.485420 0.000000 16 H 3.713198 3.075106 2.455565 3.768077 3.050474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659675 0.916587 0.482072 2 6 0 -0.702914 0.958360 -0.262356 3 6 0 -1.352350 -0.402017 -0.317360 4 6 0 -2.537507 -0.683794 0.181306 5 6 0 2.275768 -0.969762 0.133060 6 6 0 1.696802 0.135335 -0.287251 7 1 0 1.010313 1.936482 0.615514 8 1 0 -1.362895 1.659501 0.236314 9 1 0 -0.772555 -1.173771 -0.790680 10 1 0 -2.954178 -1.671514 0.125106 11 1 0 3.007198 -1.486394 -0.458885 12 1 0 1.955091 0.539004 -1.252039 13 1 0 2.043565 -1.401966 1.088965 14 1 0 -3.142571 0.060762 0.665804 15 1 0 -0.536349 1.326476 -1.271650 16 1 0 0.515531 0.483163 1.464728 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0060533 1.9305161 1.6597607 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6669338389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\app and gauche 0K\DIENE_GAUCHE3_321G_0K.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661216 A.U. after 1 cycles Convg = 0.5459D-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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D+01 2.05D+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= 8.38D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.29D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-04 3.62D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-07 1.07D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.45D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.25D-11 8.56D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.04D-13 1.39D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-02 4.80D-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= 1.94D-03 1.69D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 6.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 6.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-10 3.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.19D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.29D-08. Inverted reduced A of dimension 289 with in-core refinement. Isotropic polarizability for W= 0.000000 56.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76631 -0.74783 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54806 -0.52245 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36989 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35811 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43553 0.50520 0.52542 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86673 0.87434 0.94276 Alpha virt. eigenvalues -- 0.95008 0.96970 1.01304 1.02701 1.04077 Alpha virt. eigenvalues -- 1.08679 1.10366 1.11575 1.11995 1.14075 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38378 1.40007 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53728 1.59663 1.63885 1.66021 Alpha virt. eigenvalues -- 1.73927 1.77059 2.01321 2.08165 2.32998 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455914 0.248876 -0.090474 0.000541 -0.078897 0.270165 2 C 0.248876 5.462603 0.265659 -0.080363 0.000614 -0.091469 3 C -0.090474 0.265659 5.290731 0.544567 0.000108 -0.000181 4 C 0.000541 -0.080363 0.544567 5.195731 0.000054 0.000198 5 C -0.078897 0.000614 0.000108 0.000054 5.195639 0.541984 6 C 0.270165 -0.091469 -0.000181 0.000198 0.541984 5.288905 7 H 0.386851 -0.044832 0.004085 -0.000026 0.001059 -0.048692 8 H -0.037501 0.393969 -0.050603 0.001972 -0.000048 0.003525 9 H -0.001728 -0.039529 0.394987 -0.038967 0.001673 0.004262 10 H -0.000070 0.002671 -0.051774 0.396779 0.000000 0.000001 11 H 0.002579 -0.000071 0.000002 0.000000 0.395994 -0.051579 12 H -0.040632 0.000038 0.000154 0.000000 -0.041057 0.397754 13 H -0.001786 0.000001 0.000066 0.000004 0.399408 -0.054379 14 H 0.000012 -0.001840 -0.054821 0.399799 0.000000 -0.000001 15 H -0.048719 0.383742 -0.048381 0.000665 0.000180 -0.001452 16 H 0.388728 -0.041344 -0.000312 0.000863 0.001850 -0.048863 7 8 9 10 11 12 1 C 0.386851 -0.037501 -0.001728 -0.000070 0.002579 -0.040632 2 C -0.044832 0.393969 -0.039529 0.002671 -0.000071 0.000038 3 C 0.004085 -0.050603 0.394987 -0.051774 0.000002 0.000154 4 C -0.000026 0.001972 -0.038967 0.396779 0.000000 0.000000 5 C 0.001059 -0.000048 0.001673 0.000000 0.395994 -0.041057 6 C -0.048692 0.003525 0.004262 0.000001 -0.051579 0.397754 7 H 0.503822 -0.002189 0.000020 0.000001 -0.000063 -0.000654 8 H -0.002189 0.491652 0.002172 0.000058 0.000001 -0.000037 9 H 0.000020 0.002172 0.441866 -0.001941 0.000035 0.000078 10 H 0.000001 0.000058 -0.001941 0.467844 0.000000 0.000000 11 H -0.000063 0.000001 0.000035 0.000000 0.466344 -0.002096 12 H -0.000654 -0.000037 0.000078 0.000000 -0.002096 0.460409 13 H 0.000055 0.000000 0.000050 0.000000 -0.021369 0.002299 14 H -0.000001 0.002396 0.002189 -0.021971 0.000000 0.000000 15 H -0.000460 -0.023283 -0.000048 -0.000066 0.000000 0.001979 16 H -0.021921 -0.000747 0.000338 -0.000011 0.000054 0.002209 13 14 15 16 1 C -0.001786 0.000012 -0.048719 0.388728 2 C 0.000001 -0.001840 0.383742 -0.041344 3 C 0.000066 -0.054821 -0.048381 -0.000312 4 C 0.000004 0.399799 0.000665 0.000863 5 C 0.399408 0.000000 0.000180 0.001850 6 C -0.054379 -0.000001 -0.001452 -0.048863 7 H 0.000055 -0.000001 -0.000460 -0.021921 8 H 0.000000 0.002396 -0.023283 -0.000747 9 H 0.000050 0.002189 -0.000048 0.000338 10 H 0.000000 -0.021971 -0.000066 -0.000011 11 H -0.021369 0.000000 0.000000 0.000054 12 H 0.002299 0.000000 0.001979 0.002209 13 H 0.464951 0.000000 0.000006 0.002248 14 H 0.000000 0.472547 0.000083 0.000046 15 H 0.000006 0.000083 0.514278 0.003158 16 H 0.002248 0.000046 0.003158 0.489432 Mulliken atomic charges: 1 1 C -0.453860 2 C -0.458725 3 C -0.203816 4 C -0.421816 5 C -0.418562 6 C -0.210177 7 H 0.222945 8 H 0.218666 9 H 0.234542 10 H 0.208479 11 H 0.210168 12 H 0.219556 13 H 0.208447 14 H 0.201563 15 H 0.218319 16 H 0.224271 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006644 2 C -0.021740 3 C 0.030726 4 C -0.011774 5 C 0.000053 6 C 0.009379 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.086300 2 C 0.099772 3 C 0.001379 4 C -0.131015 5 C -0.136700 6 C 0.018943 7 H -0.042533 8 H -0.034439 9 H 0.031140 10 H 0.030393 11 H 0.033872 12 H 0.013694 13 H 0.039317 14 H 0.032002 15 H -0.025676 16 H -0.016450 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027317 2 C 0.039657 3 C 0.032519 4 C -0.068620 5 C -0.063510 6 C 0.032637 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 771.9751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2968 Z= -0.0516 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0508 YY= -37.4385 ZZ= -39.2169 XY= -0.8905 XZ= -2.1009 YZ= -0.1624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1487 YY= 1.4636 ZZ= -0.3148 XY= -0.8905 XZ= -2.1009 YZ= -0.1624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7520 YYY= -0.4735 ZZZ= -0.0849 XYY= -0.1301 XXY= -4.9282 XXZ= 1.0575 XZZ= 4.0063 YZZ= 0.8141 YYZ= 0.1312 XYZ= -1.8087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7400 YYYY= -212.9363 ZZZZ= -90.0094 XXXY= -11.2224 XXXZ= -30.2913 YYYX= 2.8072 YYYZ= 1.4212 ZZZX= -2.5933 ZZZY= -2.9735 XXYY= -148.5137 XXZZ= -145.8452 YYZZ= -50.9673 XXYZ= 1.3009 YYXZ= 0.0180 ZZXY= -3.3564 N-N= 2.176669338389D+02 E-N=-9.735506695910D+02 KE= 2.312810512522D+02 Exact polarizability: 68.879 -5.314 58.969 -9.045 -4.002 42.507 Approx polarizability: 51.605 -4.503 51.027 -8.480 -4.411 39.067 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 --- -1.7177 -0.8835 -0.0011 -0.0011 -0.0005 1.2046 Low frequencies --- 74.5487 105.0206 130.5990 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 -- 74.5487 105.0206 130.5990 Red. masses -- 2.7439 2.1172 2.2085 Frc consts -- 0.0090 0.0138 0.0222 IR Inten -- 0.0185 0.0505 0.0855 Raman Activ -- 13.1491 6.6556 3.8177 Depolar (P) -- 0.7375 0.7463 0.7449 Depolar (U) -- 0.8490 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.01 0.02 0.07 0.02 0.08 0.11 -0.05 2 6 0.00 0.07 -0.06 0.04 -0.06 -0.03 -0.02 0.06 0.14 3 6 0.06 0.05 -0.13 0.07 -0.08 0.13 0.09 0.01 0.08 4 6 0.20 -0.10 0.12 -0.03 0.01 -0.05 0.02 -0.08 -0.13 5 6 -0.21 -0.09 0.02 -0.15 -0.05 -0.10 -0.08 -0.03 0.04 6 6 -0.02 0.02 0.05 0.07 0.12 0.04 -0.08 -0.07 -0.08 7 1 -0.01 0.06 -0.01 -0.06 0.10 0.00 0.15 0.11 -0.25 8 1 -0.03 0.02 -0.03 0.00 -0.01 -0.15 -0.02 -0.03 0.28 9 1 -0.02 0.15 -0.39 0.17 -0.17 0.40 0.21 0.06 0.16 10 1 0.25 -0.12 0.08 -0.01 -0.01 0.07 0.11 -0.12 -0.21 11 1 -0.21 -0.13 0.06 -0.13 -0.03 -0.09 -0.21 -0.19 0.02 12 1 0.14 0.07 0.11 0.28 0.28 0.17 -0.22 -0.27 -0.19 13 1 -0.38 -0.14 -0.05 -0.37 -0.22 -0.23 0.04 0.17 0.16 14 1 0.28 -0.22 0.39 -0.14 0.10 -0.32 -0.12 -0.14 -0.22 15 1 0.02 0.13 -0.03 0.06 -0.19 -0.07 -0.17 0.16 0.15 16 1 -0.08 0.08 -0.01 0.02 0.08 0.02 0.20 0.27 0.04 4 5 6 A A A Frequencies -- 290.6963 381.5535 447.0229 Red. masses -- 2.0313 1.9934 1.9663 Frc consts -- 0.1011 0.1710 0.2315 IR Inten -- 0.1902 3.6227 0.7320 Raman Activ -- 3.0688 8.9656 3.4564 Depolar (P) -- 0.7093 0.6858 0.1197 Depolar (U) -- 0.8299 0.8136 0.2139 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 -0.10 -0.04 -0.08 -0.08 0.02 0.13 0.03 2 6 -0.04 -0.05 0.09 -0.07 0.15 -0.04 0.01 0.03 -0.05 3 6 -0.11 -0.02 -0.04 -0.03 0.13 0.09 -0.09 0.05 0.01 4 6 -0.10 -0.02 0.00 -0.01 -0.09 0.01 -0.07 -0.08 0.00 5 6 0.00 -0.01 0.06 0.05 -0.04 0.02 0.10 -0.09 -0.07 6 6 0.17 0.05 -0.02 0.07 -0.04 -0.02 0.00 -0.04 0.14 7 1 0.01 0.08 -0.22 0.05 -0.14 0.11 0.05 0.17 -0.29 8 1 0.03 -0.13 0.29 0.03 0.20 0.02 0.02 0.16 -0.22 9 1 -0.24 0.03 -0.28 0.17 0.15 0.30 -0.11 0.08 -0.08 10 1 -0.20 0.03 -0.20 0.31 -0.24 0.10 0.04 -0.12 -0.14 11 1 0.11 -0.04 0.22 0.25 0.08 0.17 -0.01 0.05 -0.32 12 1 0.42 0.12 0.07 0.30 0.08 0.09 -0.07 -0.05 0.12 13 1 -0.27 -0.04 -0.03 -0.16 -0.15 -0.08 0.33 -0.26 -0.09 14 1 0.02 -0.08 0.24 -0.30 -0.21 -0.18 -0.14 -0.22 0.12 15 1 -0.23 0.09 0.11 -0.10 0.12 -0.06 0.12 -0.15 -0.10 16 1 0.21 0.13 -0.04 -0.13 -0.21 -0.15 0.01 0.43 0.16 7 8 9 A A A Frequencies -- 505.5155 678.9549 761.5449 Red. masses -- 1.8145 1.4510 1.4997 Frc consts -- 0.2732 0.3941 0.5124 IR Inten -- 0.5879 6.3358 19.9879 Raman Activ -- 4.3218 8.3050 10.2265 Depolar (P) -- 0.7498 0.5487 0.7500 Depolar (U) -- 0.8570 0.7086 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.06 -0.05 -0.02 -0.03 0.06 -0.02 0.05 2 6 0.12 -0.01 -0.03 0.04 -0.02 0.03 0.07 -0.02 0.04 3 6 -0.08 0.05 0.04 0.06 0.02 0.10 -0.07 0.01 -0.12 4 6 -0.07 -0.09 0.00 0.02 0.02 -0.02 -0.02 -0.02 0.02 5 6 -0.08 0.06 0.03 0.00 0.03 0.00 -0.02 0.04 0.00 6 6 0.02 0.06 -0.08 -0.11 -0.05 -0.03 -0.09 -0.03 -0.03 7 1 0.04 -0.04 0.24 0.08 -0.05 -0.17 0.11 0.00 -0.28 8 1 0.17 0.22 -0.29 0.03 0.11 -0.16 0.07 -0.01 0.02 9 1 -0.14 0.07 -0.08 -0.05 0.10 -0.17 0.03 -0.09 0.15 10 1 0.05 -0.13 -0.21 -0.13 0.10 -0.45 0.20 -0.14 0.47 11 1 -0.22 -0.19 0.07 0.36 0.33 0.20 0.26 0.23 0.18 12 1 -0.13 -0.04 -0.16 0.12 0.15 0.11 0.03 0.14 0.07 13 1 -0.07 0.31 0.14 -0.24 -0.17 -0.15 -0.22 -0.06 -0.10 14 1 -0.17 -0.27 0.15 0.12 -0.08 0.25 -0.16 0.05 -0.26 15 1 0.32 -0.27 -0.09 0.10 -0.25 -0.05 0.25 0.08 0.10 16 1 0.10 -0.22 -0.02 0.01 0.10 0.03 0.24 0.22 0.18 10 11 12 A A A Frequencies -- 885.7863 902.8360 1040.6517 Red. masses -- 2.2947 2.0436 1.7116 Frc consts -- 1.0608 0.9814 1.0921 IR Inten -- 1.9201 1.7986 2.6227 Raman Activ -- 14.8731 2.6039 1.9702 Depolar (P) -- 0.1873 0.6493 0.7466 Depolar (U) -- 0.3155 0.7874 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.15 0.10 0.05 -0.06 -0.09 0.13 0.06 2 6 -0.12 0.13 0.00 0.13 0.12 -0.08 0.10 -0.07 -0.04 3 6 0.00 -0.12 -0.03 -0.01 -0.12 0.01 0.00 0.02 0.01 4 6 -0.03 -0.04 0.00 -0.07 -0.06 0.02 -0.01 0.06 0.02 5 6 0.05 -0.05 -0.01 -0.04 0.03 0.02 0.04 -0.05 -0.03 6 6 0.03 -0.07 -0.13 -0.10 -0.01 0.06 0.01 -0.04 -0.07 7 1 0.21 0.05 0.33 0.30 -0.07 0.32 -0.16 0.13 0.22 8 1 -0.33 0.18 -0.36 0.16 -0.11 0.28 -0.04 -0.35 0.18 9 1 0.07 -0.03 -0.07 -0.11 -0.19 -0.02 -0.23 -0.19 0.06 10 1 -0.31 0.08 0.11 -0.24 0.01 -0.02 0.33 -0.08 -0.18 11 1 0.26 -0.09 0.28 0.07 0.32 -0.10 0.24 -0.11 0.26 12 1 0.12 0.00 -0.07 0.00 -0.02 0.09 -0.02 -0.01 -0.07 13 1 -0.19 0.04 -0.03 0.07 -0.19 -0.06 -0.14 0.08 -0.01 14 1 0.21 0.16 -0.01 0.01 0.00 0.04 -0.31 -0.23 0.06 15 1 0.13 -0.11 -0.05 -0.23 0.36 -0.04 -0.09 0.23 0.05 16 1 0.06 -0.07 0.07 -0.20 -0.21 -0.21 -0.25 0.01 -0.01 13 14 15 A A A Frequencies -- 1065.7884 1082.5258 1110.5470 Red. masses -- 1.7277 1.9932 1.2485 Frc consts -- 1.1563 1.3762 0.9072 IR Inten -- 4.3357 8.8173 92.7070 Raman Activ -- 4.7961 10.6866 1.4188 Depolar (P) -- 0.7451 0.4813 0.7125 Depolar (U) -- 0.8540 0.6498 0.8321 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.06 0.00 0.14 -0.10 0.10 -0.01 0.01 -0.01 2 6 -0.12 -0.12 0.00 -0.12 0.00 -0.16 0.00 -0.01 0.02 3 6 0.00 0.06 -0.01 0.02 0.01 0.04 -0.01 0.01 -0.02 4 6 0.03 0.07 -0.02 0.02 0.03 0.03 0.06 -0.03 0.12 5 6 -0.05 0.01 0.04 0.00 0.02 -0.04 0.02 0.02 0.02 6 6 -0.04 -0.01 0.00 -0.02 0.01 0.03 0.00 0.00 -0.01 7 1 0.08 0.03 0.33 0.28 -0.10 -0.24 -0.03 0.02 0.04 8 1 -0.21 -0.12 -0.13 -0.13 -0.20 0.11 0.01 0.01 -0.01 9 1 -0.07 0.03 -0.02 -0.07 -0.05 0.03 -0.12 0.07 -0.26 10 1 0.33 -0.06 0.01 0.04 0.05 -0.37 -0.19 0.10 -0.38 11 1 0.08 0.39 -0.13 0.02 -0.16 0.16 -0.09 -0.02 -0.08 12 1 0.14 -0.19 -0.02 -0.20 0.29 0.11 -0.03 -0.10 -0.05 13 1 0.19 -0.26 -0.03 -0.17 0.27 0.03 -0.13 -0.17 -0.10 14 1 -0.13 -0.10 0.02 -0.13 -0.08 0.00 -0.32 0.19 -0.69 15 1 -0.16 -0.25 -0.06 -0.30 0.19 -0.12 0.05 -0.03 0.01 16 1 0.21 -0.31 -0.15 0.06 0.21 0.23 0.02 -0.03 -0.02 16 17 18 A A A Frequencies -- 1113.8681 1166.5123 1168.5895 Red. masses -- 1.2461 1.1669 1.2073 Frc consts -- 0.9109 0.9356 0.9713 IR Inten -- 58.6207 0.9988 3.3663 Raman Activ -- 1.9826 5.5972 2.6039 Depolar (P) -- 0.7393 0.7322 0.6814 Depolar (U) -- 0.8501 0.8454 0.8105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 2 6 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 3 6 -0.01 0.00 -0.01 -0.03 0.01 -0.07 0.02 0.01 0.05 4 6 0.02 -0.02 0.03 0.02 -0.01 0.05 -0.01 -0.01 -0.03 5 6 -0.10 -0.08 -0.06 -0.04 -0.02 0.00 -0.04 -0.04 -0.04 6 6 0.01 0.01 0.00 0.05 0.03 0.01 0.06 0.05 0.05 7 1 -0.04 0.01 -0.02 -0.10 0.02 -0.02 -0.05 0.01 0.01 8 1 0.03 0.03 0.00 -0.04 -0.01 -0.03 0.10 0.04 0.06 9 1 0.00 0.03 -0.05 0.26 -0.16 0.57 -0.08 0.16 -0.33 10 1 -0.09 0.04 -0.10 -0.18 0.10 -0.40 0.01 -0.04 0.26 11 1 0.32 0.24 0.19 0.17 0.22 0.05 0.36 0.19 0.25 12 1 0.22 0.16 0.12 -0.22 -0.28 -0.20 -0.55 -0.30 -0.26 13 1 0.57 0.43 0.33 -0.02 -0.14 -0.05 -0.16 -0.02 -0.06 14 1 -0.06 0.07 -0.19 0.06 -0.06 0.18 0.05 0.08 -0.11 15 1 0.03 -0.01 0.01 0.11 0.11 0.05 -0.11 -0.06 -0.05 16 1 -0.02 0.00 -0.01 0.13 -0.01 0.02 -0.05 0.03 0.01 19 20 21 A A A Frequencies -- 1222.3325 1269.1184 1373.4223 Red. masses -- 1.5114 1.7418 1.3085 Frc consts -- 1.3305 1.6529 1.4542 IR Inten -- 2.9791 4.0906 0.5427 Raman Activ -- 0.7553 5.7418 13.1194 Depolar (P) -- 0.5355 0.3196 0.5705 Depolar (U) -- 0.6975 0.4844 0.7265 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.02 0.00 0.00 -0.12 -0.03 -0.02 0.07 2 6 0.01 -0.10 0.02 -0.01 0.05 0.13 0.03 0.00 0.03 3 6 -0.05 0.10 -0.05 0.00 -0.09 -0.07 -0.02 0.00 -0.03 4 6 0.02 -0.06 0.01 0.02 0.07 0.02 0.01 0.01 0.00 5 6 0.05 -0.01 -0.04 0.02 -0.01 -0.05 -0.05 0.03 0.04 6 6 -0.06 -0.02 0.04 0.00 0.03 0.10 0.08 0.00 -0.08 7 1 0.03 0.04 0.20 0.39 -0.15 0.07 0.43 -0.16 -0.08 8 1 0.23 0.04 0.11 -0.14 0.17 -0.22 0.05 0.03 0.02 9 1 0.33 0.21 0.25 -0.14 -0.28 0.08 0.01 -0.03 0.05 10 1 -0.25 0.06 0.02 0.31 -0.04 -0.14 0.06 -0.01 0.00 11 1 0.05 -0.21 0.15 0.05 -0.18 0.14 -0.08 0.21 -0.16 12 1 -0.12 0.21 0.12 -0.29 0.12 0.06 0.08 -0.10 -0.12 13 1 -0.18 0.16 -0.01 -0.14 0.21 0.02 0.10 -0.11 0.00 14 1 0.23 0.16 -0.05 -0.25 -0.16 0.02 -0.01 0.00 -0.02 15 1 -0.31 -0.28 -0.10 0.05 -0.28 0.01 -0.37 -0.28 -0.14 16 1 -0.29 -0.06 -0.13 -0.13 -0.06 -0.17 -0.52 0.30 0.14 22 23 24 A A A Frequencies -- 1401.0797 1462.3807 1466.1219 Red. masses -- 1.2353 1.2499 1.2666 Frc consts -- 1.4287 1.5749 1.6041 IR Inten -- 0.8833 0.2952 0.4515 Raman Activ -- 16.5911 30.9201 31.0628 Depolar (P) -- 0.6679 0.7499 0.2455 Depolar (U) -- 0.8009 0.8571 0.3942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.04 -0.02 0.00 -0.01 0.02 0.00 -0.01 2 6 0.05 -0.04 0.00 0.04 0.03 0.01 0.00 -0.01 0.00 3 6 0.00 0.09 0.03 -0.03 0.04 0.01 0.04 -0.05 -0.03 4 6 -0.02 -0.05 0.00 0.04 -0.03 -0.03 -0.07 0.05 0.05 5 6 -0.01 0.01 -0.01 0.00 -0.06 0.07 -0.01 -0.04 0.06 6 6 0.02 0.01 0.03 0.01 0.03 -0.06 0.02 0.02 -0.05 7 1 0.49 -0.18 -0.01 -0.06 0.02 -0.01 -0.02 0.02 -0.01 8 1 -0.55 -0.46 -0.19 -0.11 -0.04 -0.07 -0.05 -0.06 -0.02 9 1 0.03 0.13 -0.01 -0.35 -0.26 0.11 0.54 0.40 -0.17 10 1 -0.20 0.02 0.11 -0.02 0.00 0.02 -0.01 0.01 0.01 11 1 -0.02 -0.01 -0.01 0.00 -0.03 0.03 -0.01 0.02 -0.01 12 1 -0.02 -0.04 -0.01 -0.40 0.53 0.04 -0.31 0.40 0.02 13 1 -0.01 0.06 0.01 0.21 -0.29 0.03 0.15 -0.22 0.02 14 1 0.07 0.06 -0.03 0.18 0.11 -0.07 -0.31 -0.18 0.10 15 1 0.17 0.16 0.10 -0.23 -0.09 -0.08 0.09 0.05 0.03 16 1 0.02 -0.03 -0.05 0.24 -0.06 0.00 -0.10 0.00 -0.03 25 26 27 A A A Frequencies -- 1479.2428 1506.8637 1613.5499 Red. masses -- 1.2490 1.3153 1.1752 Frc consts -- 1.6103 1.7596 1.8027 IR Inten -- 1.2598 3.5048 2.8632 Raman Activ -- 5.9438 3.0779 15.9671 Depolar (P) -- 0.6392 0.7500 0.2886 Depolar (U) -- 0.7799 0.8571 0.4480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.03 0.08 -0.06 0.00 0.02 -0.01 0.02 2 6 0.07 0.03 -0.02 0.08 0.08 0.05 -0.02 0.01 0.00 3 6 0.00 -0.03 -0.03 0.02 0.01 -0.02 0.04 0.03 -0.02 4 6 -0.02 0.02 0.02 -0.02 0.00 0.01 0.01 -0.01 -0.01 5 6 0.01 0.00 -0.02 0.00 0.01 -0.02 0.00 0.02 -0.02 6 6 -0.02 0.01 0.03 -0.02 -0.02 0.02 -0.06 0.08 0.00 7 1 0.18 -0.08 0.02 -0.57 0.17 -0.08 0.07 -0.01 -0.17 8 1 0.05 -0.03 0.04 -0.48 -0.24 -0.23 0.03 -0.05 0.13 9 1 0.22 0.15 -0.05 0.03 0.00 -0.01 -0.09 -0.10 0.03 10 1 0.02 0.00 0.01 -0.11 0.02 0.08 -0.26 0.09 0.15 11 1 0.01 -0.10 0.06 0.01 0.04 -0.02 0.07 -0.41 0.42 12 1 0.12 -0.14 0.00 0.08 -0.09 0.02 0.16 -0.18 -0.06 13 1 0.00 0.04 0.00 -0.09 0.10 -0.01 0.34 -0.38 -0.10 14 1 -0.12 -0.06 0.02 -0.12 -0.08 0.01 -0.19 -0.19 0.04 15 1 -0.49 -0.20 -0.20 -0.33 -0.20 -0.13 0.08 -0.15 -0.03 16 1 0.68 -0.12 0.09 -0.17 0.06 0.01 -0.14 -0.07 -0.04 28 29 30 A A A Frequencies -- 1618.3227 1648.5046 1649.5487 Red. masses -- 1.1854 1.0901 1.0987 Frc consts -- 1.8291 1.7455 1.7614 IR Inten -- 2.1601 14.1239 4.4081 Raman Activ -- 17.2181 18.5078 6.5560 Depolar (P) -- 0.7044 0.7415 0.6468 Depolar (U) -- 0.8265 0.8516 0.7855 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 -0.02 -0.05 0.01 -0.04 -0.05 2 6 0.03 0.01 0.01 -0.02 0.06 -0.02 0.00 -0.05 0.01 3 6 -0.08 -0.05 0.03 -0.02 0.00 0.00 0.01 0.01 0.00 4 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 7 1 -0.03 0.01 -0.10 -0.06 -0.05 0.41 -0.04 -0.08 0.53 8 1 -0.14 -0.04 -0.14 -0.05 -0.34 0.44 0.02 0.23 -0.34 9 1 0.17 0.19 -0.04 0.03 0.03 0.01 -0.02 -0.01 -0.01 10 1 0.49 -0.18 -0.28 0.09 -0.03 -0.06 -0.08 0.03 0.05 11 1 0.04 -0.23 0.23 0.00 -0.02 0.02 0.01 -0.11 0.11 12 1 0.09 -0.10 -0.03 0.00 0.01 0.00 0.05 -0.04 0.00 13 1 0.18 -0.21 -0.06 0.02 -0.02 0.00 0.10 -0.10 -0.03 14 1 0.37 0.37 -0.08 0.08 0.07 -0.01 -0.07 -0.06 0.01 15 1 -0.06 0.12 0.03 0.33 -0.42 -0.12 -0.20 0.33 0.11 16 1 -0.11 -0.02 -0.02 0.10 0.38 0.16 0.08 0.51 0.21 31 32 33 A A A Frequencies -- 1855.3131 1856.2335 3187.2794 Red. masses -- 4.0185 4.0194 1.0634 Frc consts -- 8.1498 8.1597 6.3647 IR Inten -- 6.9581 7.0139 22.0511 Raman Activ -- 23.1929 24.5470 57.3712 Depolar (P) -- 0.1500 0.1556 0.5143 Depolar (U) -- 0.2608 0.2693 0.6792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 2 6 -0.01 0.01 0.00 -0.04 -0.02 0.01 -0.01 0.04 -0.04 3 6 0.01 0.00 0.00 0.33 0.14 -0.13 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.32 -0.09 0.13 0.00 0.00 0.00 5 6 -0.16 0.30 -0.10 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.20 -0.32 0.07 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.12 0.06 0.06 0.01 -0.01 0.01 0.14 0.42 0.05 8 1 0.00 0.00 0.03 0.12 0.12 0.00 0.24 -0.25 -0.20 9 1 0.00 -0.01 0.00 -0.16 -0.38 -0.02 0.01 0.00 0.00 10 1 0.01 -0.01 -0.01 0.25 -0.36 -0.20 0.00 -0.01 0.00 11 1 -0.12 -0.16 0.43 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.28 0.20 0.23 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.36 -0.26 -0.28 -0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.21 0.49 0.02 -0.01 0.01 0.01 15 1 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 -0.13 -0.26 0.74 16 1 0.12 -0.09 -0.04 0.02 0.01 0.01 -0.01 -0.04 0.07 34 35 36 A A A Frequencies -- 3196.1750 3237.5579 3251.0438 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4043 6.7725 6.8362 IR Inten -- 32.1197 23.0340 19.7143 Raman Activ -- 146.2056 98.3216 33.6955 Depolar (P) -- 0.1222 0.5739 0.6046 Depolar (U) -- 0.2177 0.7293 0.7536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.04 -0.01 -0.03 0.02 -0.02 -0.05 0.06 2 6 0.00 -0.02 0.03 0.05 -0.04 -0.06 -0.02 0.01 0.03 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.25 0.74 0.08 0.09 0.25 0.04 0.10 0.29 0.05 8 1 -0.03 0.03 0.03 -0.53 0.56 0.40 0.18 -0.18 -0.13 9 1 -0.01 0.01 0.01 0.05 -0.06 -0.04 -0.02 0.02 0.01 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 12 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 -0.04 -0.07 0.15 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.03 14 1 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.01 15 1 0.07 0.15 -0.42 -0.04 -0.11 0.27 0.03 0.08 -0.22 16 1 -0.06 -0.18 0.37 0.04 0.11 -0.25 0.11 0.34 -0.77 37 38 39 A A A Frequencies -- 3301.4311 3307.7467 3315.7160 Red. masses -- 1.0747 1.0609 1.0790 Frc consts -- 6.9012 6.8389 6.9893 IR Inten -- 22.1187 13.4609 5.1702 Raman Activ -- 27.6252 65.8349 125.1373 Depolar (P) -- 0.7458 0.1161 0.1398 Depolar (U) -- 0.8544 0.2080 0.2454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 -0.01 0.03 0.00 0.00 0.00 5 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.02 -0.05 0.03 6 6 -0.02 -0.03 0.06 0.00 0.00 0.00 0.00 0.03 -0.04 7 1 0.02 0.07 0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 8 1 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.11 -0.15 -0.09 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.24 0.59 0.04 0.00 0.00 0.00 11 1 -0.30 0.21 0.25 0.00 0.00 0.00 -0.33 0.23 0.27 12 1 0.20 0.31 -0.73 0.00 0.00 -0.01 -0.12 -0.19 0.45 13 1 0.07 0.12 -0.28 0.00 0.00 0.00 0.16 0.28 -0.63 14 1 0.00 0.01 0.00 0.41 -0.52 -0.33 0.00 0.00 0.00 15 1 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 16 1 0.02 0.06 -0.13 0.00 0.00 0.00 -0.01 -0.01 0.03 40 41 42 A A A Frequencies -- 3333.9300 3384.3472 3386.3459 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1618 7.5124 7.5278 IR Inten -- 4.2800 23.1527 21.1843 Raman Activ -- 71.7150 60.7211 69.4137 Depolar (P) -- 0.3175 0.5761 0.6130 Depolar (U) -- 0.4819 0.7310 0.7601 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 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 -0.05 -0.04 -0.01 0.02 0.01 0.00 0.00 0.00 4 6 -0.02 0.02 0.01 0.00 0.09 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.08 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.03 0.04 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 9 1 -0.51 0.67 0.41 0.14 -0.18 -0.11 -0.01 0.01 0.01 10 1 -0.03 -0.06 0.00 -0.30 -0.70 -0.04 0.01 0.02 0.00 11 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.52 -0.37 -0.41 12 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.04 0.06 -0.14 13 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.13 0.26 -0.55 14 1 0.18 -0.22 -0.15 0.34 -0.40 -0.26 -0.01 0.01 0.01 15 1 -0.01 -0.02 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 0.001 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 257.59741 934.849101087.35026 X 0.99995 -0.00733 -0.00736 Y 0.00731 0.99997 -0.00341 Z 0.00738 0.00336 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33624 0.09265 0.07966 Rotational constants (GHZ): 7.00605 1.93052 1.65976 Zero-point vibrational energy 402161.6 (Joules/Mol) 96.11893 (Kcal/Mol) Vibrational temperatures: 107.26 151.10 187.90 418.25 548.97 (Kelvin) 643.17 727.32 976.86 1095.69 1274.45 1298.98 1497.26 1533.43 1557.51 1597.83 1602.61 1678.35 1681.34 1758.66 1825.98 1976.05 2015.84 2104.04 2109.42 2128.30 2168.04 2321.54 2328.40 2371.83 2373.33 2669.38 2670.70 4585.78 4598.58 4658.12 4677.52 4750.02 4759.10 4770.57 4796.78 4869.31 4872.19 Zero-point correction= 0.153175 (Hartree/Particle) Thermal correction to Energy= 0.153175 Thermal correction to Enthalpy= 0.153175 Thermal correction to Gibbs Free Energy= 0.153175 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.539486 Sum of electronic and thermal Enthalpies= -231.539486 Sum of electronic and thermal Free Energies= -231.539486 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.119 5.962 -34.006 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -23.494 Rotational 0.000 2.981 -10.512 Vibrational 96.119 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -9.169069 -21.112562 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602158D-06 -6.220290 -14.322746 Rotational 0.112518D-02 -2.948780 -6.789816 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006915 -0.000003253 0.000008510 2 6 -0.000002338 -0.000007642 -0.000015816 3 6 -0.000001964 -0.000000219 0.000009974 4 6 -0.000000157 -0.000003540 0.000000585 5 6 -0.000006316 -0.000002231 -0.000005455 6 6 -0.000002501 0.000002429 -0.000004158 7 1 -0.000004463 -0.000000668 -0.000002203 8 1 0.000006171 -0.000001066 0.000002234 9 1 -0.000003493 0.000003342 0.000001682 10 1 -0.000002590 0.000001083 -0.000002512 11 1 0.000002594 0.000001749 0.000001902 12 1 0.000005257 0.000002768 0.000000105 13 1 0.000003278 0.000001265 0.000002471 14 1 -0.000001034 -0.000000327 0.000001624 15 1 0.000003578 0.000005352 -0.000002152 16 1 -0.000002939 0.000000960 0.000003208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015816 RMS 0.000004359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011863 RMS 0.000003629 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 --- 0.00212 0.00281 0.00380 0.02457 0.02480 Eigenvalues --- 0.03698 0.03743 0.04737 0.05150 0.05210 Eigenvalues --- 0.05242 0.05308 0.05569 0.08698 0.09563 Eigenvalues --- 0.12579 0.12752 0.12952 0.13510 0.14105 Eigenvalues --- 0.14485 0.15824 0.15930 0.19655 0.20115 Eigenvalues --- 0.23367 0.24189 0.30016 0.32766 0.33539 Eigenvalues --- 0.36311 0.36559 0.37404 0.37706 0.38806 Eigenvalues --- 0.39392 0.39555 0.39604 0.39926 0.39954 Eigenvalues --- 0.74091 0.74212 Angle between quadratic step and forces= 68.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041287 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93521 0.00000 0.00000 0.00003 0.00003 2.93524 R2 2.85208 0.00000 0.00000 -0.00001 -0.00001 2.85207 R3 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R4 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R5 2.85056 0.00000 0.00000 -0.00001 -0.00001 2.85055 R6 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R7 2.05444 0.00000 0.00000 0.00001 0.00001 2.05445 R8 2.48746 0.00000 0.00000 0.00000 0.00000 2.48746 R9 2.03161 -0.00001 0.00000 -0.00001 -0.00001 2.03160 R10 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R11 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R12 2.48777 0.00000 0.00000 0.00000 0.00000 2.48777 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 A1 1.95244 0.00001 0.00000 0.00000 0.00000 1.95244 A2 1.89301 -0.00001 0.00000 -0.00005 -0.00005 1.89295 A3 1.90570 0.00000 0.00000 0.00000 0.00000 1.90570 A4 1.90359 0.00000 0.00000 -0.00001 -0.00001 1.90358 A5 1.92475 0.00000 0.00000 0.00006 0.00006 1.92481 A6 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A7 1.95078 0.00001 0.00000 0.00003 0.00003 1.95081 A8 1.90806 -0.00001 0.00000 -0.00007 -0.00007 1.90800 A9 1.89615 0.00000 0.00000 -0.00001 -0.00001 1.89615 A10 1.91543 0.00000 0.00000 -0.00002 -0.00002 1.91542 A11 1.91503 0.00000 0.00000 0.00006 0.00006 1.91509 A12 1.87679 0.00000 0.00000 0.00000 0.00000 1.87680 A13 2.17350 0.00000 0.00000 0.00002 0.00002 2.17352 A14 2.01668 0.00000 0.00000 -0.00001 -0.00001 2.01667 A15 2.09288 0.00000 0.00000 -0.00001 -0.00001 2.09288 A16 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 A17 2.12862 0.00000 0.00000 0.00001 0.00001 2.12863 A18 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 A19 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658 A20 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A21 2.03114 0.00000 0.00000 -0.00001 -0.00001 2.03113 A22 2.18217 0.00000 0.00000 0.00001 0.00001 2.18218 A23 2.01231 0.00000 0.00000 0.00000 0.00000 2.01232 A24 2.08868 0.00000 0.00000 -0.00001 -0.00001 2.08868 D1 1.18075 0.00001 0.00000 0.00060 0.00060 1.18135 D2 -2.97825 0.00001 0.00000 0.00055 0.00055 -2.97769 D3 -0.93485 0.00000 0.00000 0.00051 0.00051 -0.93434 D4 -3.00216 0.00001 0.00000 0.00056 0.00056 -3.00160 D5 -0.87797 0.00000 0.00000 0.00051 0.00051 -0.87746 D6 1.16542 0.00000 0.00000 0.00047 0.00047 1.16589 D7 -0.95469 0.00000 0.00000 0.00053 0.00053 -0.95416 D8 1.16950 0.00000 0.00000 0.00048 0.00048 1.16998 D9 -3.07029 -0.00001 0.00000 0.00044 0.00044 -3.06985 D10 -2.04589 0.00000 0.00000 0.00023 0.00023 -2.04566 D11 1.08989 0.00000 0.00000 0.00030 0.00030 1.09020 D12 2.14320 0.00000 0.00000 0.00031 0.00031 2.14351 D13 -1.00420 0.00000 0.00000 0.00037 0.00037 -1.00382 D14 0.07863 0.00000 0.00000 0.00027 0.00027 0.07890 D15 -3.06877 0.00000 0.00000 0.00034 0.00034 -3.06843 D16 2.10917 0.00000 0.00000 0.00000 0.00000 2.10917 D17 -1.01601 0.00000 0.00000 -0.00006 -0.00006 -1.01607 D18 -0.01077 0.00000 0.00000 0.00008 0.00008 -0.01069 D19 -3.13595 0.00000 0.00000 0.00002 0.00002 -3.13593 D20 -2.06939 0.00000 0.00000 0.00005 0.00005 -2.06934 D21 1.08862 0.00000 0.00000 -0.00001 -0.00001 1.08861 D22 -3.13166 0.00000 0.00000 -0.00009 -0.00009 -3.13175 D23 0.01141 0.00000 0.00000 -0.00005 -0.00005 0.01136 D24 -0.00716 0.00000 0.00000 -0.00002 -0.00002 -0.00718 D25 3.13592 0.00000 0.00000 0.00001 0.00001 3.13593 D26 3.13890 0.00000 0.00000 0.00007 0.00007 3.13897 D27 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D28 -0.00581 0.00000 0.00000 -0.00005 -0.00005 -0.00587 D29 -3.14136 -0.00001 0.00000 -0.00013 -0.00013 -3.14149 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-9.405586D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5093 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5084 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0844 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0872 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3163 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0751 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0748 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0735 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0745 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8666 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.4614 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.1886 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.0676 -DE/DX = 0.0 ! ! A5 A(6,1,16) 110.2798 -DE/DX = 0.0 ! ! A6 A(7,1,16) 107.8756 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7716 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.3241 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.6415 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.7462 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.7231 -DE/DX = 0.0 ! ! A12 A(8,2,15) 107.5324 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.5326 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5474 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.9134 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.7765 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.9611 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.2624 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.844 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.7803 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.3755 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.0293 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.2971 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.6728 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 67.6518 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.641 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -53.5632 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -172.0111 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -50.3039 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 66.7739 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -54.6998 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 67.0075 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -175.9147 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -117.2208 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 62.4464 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 122.7965 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -57.5363 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 4.5052 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -175.8276 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 120.8465 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -58.2129 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -0.6172 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -179.6766 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) -118.5673 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) 62.3733 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.4311 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 0.6539 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.4102 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 179.6748 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 179.8457 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) 0.1921 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) -0.333 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.9866 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP66|Freq|RHF|3-21G|C6H10|LL4310|29-Nov-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,0.6596769901,0.9166138133,0.4820751932|C,-0.7029128607,0 .9583720466,-0.262353431|C,-1.3523340285,-0.4020122758,-0.3173570448|C ,-2.5374876102,-0.6838016352,0.1813084853|C,2.2757904466,-0.9697177321 ,0.1330625361|C,1.696811821,0.1353725285,-0.2872484519|H,1.0103035999, 1.9365127636,0.6155166744|H,-1.3629009191,1.6595059308,0.2363165685|H, -0.7725312859,-1.1737601134,-0.7906773988|H,-2.954148427,-1.6715266018 ,0.1251085467|H,3.0072251415,-1.4863419029,-0.4588823728|H,1.955096800 6,0.5390443649,-1.252036666|H,2.0435915256,-1.4019248864,1.0889682073| H,-3.142559661,0.0607478219,0.6658070845|H,-0.5363516095,1.3264901855, 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Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 15:21:21 2012.