Entering Link 1 = C:\G09W\l1.exe PID= 4920. 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 07-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Chair and Boat\Chair_TS_Froze n_Coord5.chk ---------------------------------------------------- # opt=(calcall,ts,modredundant) rhf/3-21g scrf=check ---------------------------------------------------- 1/5=1,10=4,14=-1,18=120,38=1,40=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(-9); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; -------------- FrozenCoorOpt5 -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97705 1.20616 -0.25677 H -0.82284 1.278 -1.31745 H -1.3008 2.12575 0.19854 C -1.41247 -0.00001 0.27767 H -1.80429 -0.00001 1.27964 C -0.97703 -1.20618 -0.25677 H -1.30076 -2.12577 0.19854 H -0.82282 -1.27801 -1.31745 C 0.97705 -1.20616 0.25677 H 0.82284 -1.278 1.31745 H 1.3008 -2.12575 -0.19854 C 1.41247 0.00001 -0.27767 H 1.80429 0.00001 -1.27964 C 0.97703 1.20618 0.25677 H 1.30076 2.12577 -0.19854 H 0.82282 1.27801 1.31745 The following ModRedundant input section has been read: B 1 14 D B 6 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4571 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3922 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.3922 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.4571 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(6,9) 2.0204 calculate D2E/DX2 analytically ! ! R14 R(6,10) 2.3922 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.4571 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.4571 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.3922 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8188 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8741 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 82.2587 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 122.6656 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.0076 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 87.0786 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 85.5411 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 101.8503 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 127.3272 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 90.5008 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 43.5891 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 118.1913 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 120.5011 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.1914 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 119.0076 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 118.8741 calculate D2E/DX2 analytically ! ! A17 A(4,6,9) 101.8504 calculate D2E/DX2 analytically ! ! A18 A(4,6,10) 90.5008 calculate D2E/DX2 analytically ! ! A19 A(4,6,11) 127.3273 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8187 calculate D2E/DX2 analytically ! ! A21 A(7,6,10) 85.541 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 87.0786 calculate D2E/DX2 analytically ! ! A23 A(8,6,10) 122.6656 calculate D2E/DX2 analytically ! ! A24 A(8,6,11) 82.2587 calculate D2E/DX2 analytically ! ! A25 A(10,6,11) 43.5891 calculate D2E/DX2 analytically ! ! A26 A(6,9,12) 101.8503 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 43.5891 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 82.2587 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 87.0786 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 127.3272 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 122.6656 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 85.5411 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 90.5008 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.8188 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.8741 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 119.0076 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 118.1913 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 120.5011 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.1914 calculate D2E/DX2 analytically ! ! A40 A(1,14,12) 101.8504 calculate D2E/DX2 analytically ! ! A41 A(2,14,3) 43.5891 calculate D2E/DX2 analytically ! ! A42 A(2,14,12) 90.5008 calculate D2E/DX2 analytically ! ! A43 A(2,14,15) 85.541 calculate D2E/DX2 analytically ! ! A44 A(2,14,16) 122.6656 calculate D2E/DX2 analytically ! ! A45 A(3,14,12) 127.3273 calculate D2E/DX2 analytically ! ! A46 A(3,14,15) 87.0786 calculate D2E/DX2 analytically ! ! A47 A(3,14,16) 82.2587 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 119.0076 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 118.874 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8188 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.498 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8119 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0804 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7705 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.229 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.4611 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) 92.3782 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) -67.3119 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) 67.098 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) -92.5921 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,12) 54.9753 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) 177.7706 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) -35.8119 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,9) 68.4612 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,10) 92.5921 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,11) 67.3119 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) 18.0805 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) 164.498 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) -91.2289 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,10) -67.098 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,11) -92.3782 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,12) -54.9753 calculate D2E/DX2 analytically ! ! D23 D(6,9,12,13) -91.229 calculate D2E/DX2 analytically ! ! D24 D(6,9,12,14) 68.4611 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,13) -92.3782 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,14) 67.3119 calculate D2E/DX2 analytically ! ! D27 D(8,9,12,13) -67.098 calculate D2E/DX2 analytically ! ! D28 D(8,9,12,14) 92.5921 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 164.498 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -35.8119 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 18.0804 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 177.7705 calculate D2E/DX2 analytically ! ! D33 D(9,12,14,1) -68.4612 calculate D2E/DX2 analytically ! ! D34 D(9,12,14,2) -92.5921 calculate D2E/DX2 analytically ! ! D35 D(9,12,14,3) -67.3119 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,15) -177.7706 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,16) 35.8119 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,1) 91.2289 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,2) 67.098 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,3) 92.3782 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0805 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.498 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977048 1.206160 -0.256767 2 1 0 -0.822842 1.277999 -1.317452 3 1 0 -1.300795 2.125751 0.198536 4 6 0 -1.412471 -0.000011 0.277670 5 1 0 -1.804285 -0.000014 1.279636 6 6 0 -0.977028 -1.206175 -0.256767 7 1 0 -1.300760 -2.125771 0.198535 8 1 0 -0.822821 -1.278011 -1.317452 9 6 0 0.977048 -1.206160 0.256767 10 1 0 0.822842 -1.277999 1.317452 11 1 0 1.300795 -2.125751 -0.198536 12 6 0 1.412471 0.000011 -0.277670 13 1 0 1.804285 0.000014 -1.279636 14 6 0 0.977028 1.206175 0.256767 15 1 0 1.300760 2.125771 -0.198535 16 1 0 0.822821 1.278010 1.317452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.075993 1.801483 0.000000 4 C 1.389268 2.127295 2.130164 0.000000 5 H 2.121252 3.056373 2.437449 1.075850 0.000000 6 C 2.412335 2.705540 3.378440 1.389268 2.121253 7 H 3.378440 3.756630 4.251522 2.130164 2.437449 8 H 2.705540 2.556010 3.756631 2.127295 3.056373 9 C 3.146664 3.448016 4.036532 2.676758 3.199510 10 H 3.448016 4.022949 4.165012 2.776873 2.921724 11 H 4.036532 4.165012 5.000121 3.479562 4.042929 12 C 2.676758 2.776873 3.479562 2.879010 3.573894 13 H 3.199510 2.921724 4.042929 3.573894 4.423986 14 C 2.020428 2.392249 2.457130 2.676757 3.199509 15 H 2.457129 2.545659 2.631683 3.479561 4.042927 16 H 2.392249 3.106594 2.545660 2.776871 2.921722 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074241 1.801483 0.000000 9 C 2.020428 2.457129 2.392249 0.000000 10 H 2.392249 2.545659 3.106594 1.074241 0.000000 11 H 2.457130 2.631683 2.545659 1.075993 1.801483 12 C 2.676757 3.479561 2.776872 1.389268 2.127295 13 H 3.199509 4.042927 2.921723 2.121252 3.056373 14 C 3.146662 4.036530 3.448014 2.412335 2.705540 15 H 4.036530 5.000118 4.165009 3.378440 3.756630 16 H 3.448013 4.165009 4.022947 2.705539 2.556009 11 12 13 14 15 11 H 0.000000 12 C 2.130164 0.000000 13 H 2.437449 1.075850 0.000000 14 C 3.378440 1.389268 2.121253 0.000000 15 H 4.251522 2.130164 2.437449 1.075992 0.000000 16 H 3.756630 2.127295 3.056372 1.074241 1.801483 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977048 1.206160 -0.256767 2 1 0 -0.822842 1.277999 -1.317452 3 1 0 -1.300795 2.125751 0.198536 4 6 0 -1.412471 -0.000011 0.277670 5 1 0 -1.804285 -0.000014 1.279636 6 6 0 -0.977028 -1.206175 -0.256767 7 1 0 -1.300760 -2.125771 0.198535 8 1 0 -0.822821 -1.278011 -1.317452 9 6 0 0.977048 -1.206160 0.256767 10 1 0 0.822842 -1.277999 1.317452 11 1 0 1.300795 -2.125751 -0.198536 12 6 0 1.412471 0.000011 -0.277670 13 1 0 1.804285 0.000014 -1.279636 14 6 0 0.977028 1.206175 0.256767 15 1 0 1.300760 2.125771 -0.198535 16 1 0 0.822821 1.278011 1.317452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907231 4.0337849 2.4716951 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 231.7606650417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. 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=4687432. SCF Done: E(RHF) = -231.619322478 A.U. after 10 cycles Convg = 0.5461D-08 -V/T = 2.0017 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=4652591. 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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.78D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.07D-14 1.09D-07. Inverted reduced A of dimension 29 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=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.97D-02 1.25D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.62D-03 2.08D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.94D-05 2.04D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.50D-06 2.18D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.80D-08 3.79D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.47D-10 3.01D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.08D-12 1.52D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 7.32D-15 1.20D-08. Inverted reduced A of dimension 171 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61265 1.62740 1.67685 Alpha virt. eigenvalues -- 1.77720 1.95842 2.00061 2.28240 2.30812 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373149 0.397084 0.387643 0.438450 -0.042376 -0.112856 2 H 0.397084 0.474393 -0.024076 -0.049730 0.002274 0.000555 3 H 0.387643 -0.024076 0.471757 -0.044481 -0.002378 0.003386 4 C 0.438450 -0.049730 -0.044481 5.303760 0.407690 0.438451 5 H -0.042376 0.002274 -0.002378 0.407690 0.468729 -0.042376 6 C -0.112856 0.000555 0.003386 0.438451 -0.042376 5.373149 7 H 0.003386 -0.000042 -0.000062 -0.044481 -0.002378 0.387643 8 H 0.000555 0.001855 -0.000042 -0.049730 0.002274 0.397084 9 C -0.018449 0.000461 0.000187 -0.055812 0.000217 0.093316 10 H 0.000461 -0.000005 -0.000011 -0.006388 0.000398 -0.021004 11 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010550 12 C -0.055812 -0.006388 0.001083 -0.052663 0.000010 -0.055812 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C 0.093316 -0.021004 -0.010550 -0.055812 0.000217 -0.018449 15 H -0.010550 -0.000563 -0.000292 0.001083 -0.000016 0.000187 16 H -0.021004 0.000959 -0.000563 -0.006388 0.000398 0.000461 7 8 9 10 11 12 1 C 0.003386 0.000555 -0.018449 0.000461 0.000187 -0.055812 2 H -0.000042 0.001855 0.000461 -0.000005 -0.000011 -0.006388 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001083 4 C -0.044481 -0.049730 -0.055812 -0.006388 0.001083 -0.052663 5 H -0.002378 0.002274 0.000217 0.000398 -0.000016 0.000010 6 C 0.387643 0.397084 0.093316 -0.021004 -0.010550 -0.055812 7 H 0.471757 -0.024076 -0.010550 -0.000563 -0.000292 0.001083 8 H -0.024076 0.474393 -0.021004 0.000959 -0.000563 -0.006388 9 C -0.010550 -0.021004 5.373149 0.397084 0.387643 0.438450 10 H -0.000563 0.000959 0.397084 0.474393 -0.024076 -0.049730 11 H -0.000292 -0.000563 0.387643 -0.024076 0.471757 -0.044481 12 C 0.001083 -0.006388 0.438450 -0.049730 -0.044481 5.303760 13 H -0.000016 0.000398 -0.042376 0.002274 -0.002378 0.407690 14 C 0.000187 0.000461 -0.112856 0.000555 0.003386 0.438451 15 H 0.000000 -0.000011 0.003386 -0.000042 -0.000062 -0.044481 16 H -0.000011 -0.000005 0.000555 0.001855 -0.000042 -0.049730 13 14 15 16 1 C 0.000217 0.093316 -0.010550 -0.021004 2 H 0.000398 -0.021004 -0.000563 0.000959 3 H -0.000016 -0.010550 -0.000292 -0.000563 4 C 0.000010 -0.055812 0.001083 -0.006388 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 -0.018449 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000461 -0.000011 -0.000005 9 C -0.042376 -0.112856 0.003386 0.000555 10 H 0.002274 0.000555 -0.000042 0.001855 11 H -0.002378 0.003386 -0.000062 -0.000042 12 C 0.407690 0.438451 -0.044481 -0.049730 13 H 0.468729 -0.042376 -0.002378 0.002274 14 C -0.042376 5.373149 0.387643 0.397084 15 H -0.002378 0.387643 0.471757 -0.024076 16 H 0.002274 0.397084 -0.024076 0.474393 Mulliken atomic charges: 1 1 C -0.433399 2 H 0.223840 3 H 0.218416 4 C -0.225045 5 H 0.207331 6 C -0.433399 7 H 0.218416 8 H 0.223840 9 C -0.433399 10 H 0.223840 11 H 0.218416 12 C -0.225045 13 H 0.207331 14 C -0.433399 15 H 0.218416 16 H 0.223840 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017714 6 C 0.008857 9 C 0.008857 12 C -0.017714 14 C 0.008857 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084209 2 H -0.009722 3 H 0.018025 4 C -0.212473 5 H 0.027451 6 C 0.084208 7 H 0.018025 8 H -0.009722 9 C 0.084209 10 H -0.009722 11 H 0.018025 12 C -0.212473 13 H 0.027451 14 C 0.084208 15 H 0.018025 16 H -0.009722 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092512 2 H 0.000000 3 H 0.000000 4 C -0.185023 5 H 0.000000 6 C 0.092511 7 H 0.000000 8 H 0.000000 9 C 0.092512 10 H 0.000000 11 H 0.000000 12 C -0.185023 13 H 0.000000 14 C 0.092511 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6419 ZZ= -36.8765 XY= -0.0001 XZ= -2.0254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3226 ZZ= 2.0880 XY= -0.0001 XZ= -2.0254 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6376 YYYY= -308.2160 ZZZZ= -86.4974 XXXY= -0.0005 XXXZ= -13.2366 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -2.6544 ZZZY= 0.0000 XXYY= -111.4797 XXZZ= -73.4620 YYZZ= -68.8251 XXYZ= 0.0000 YYXZ= -4.0254 ZZXY= 0.0000 N-N= 2.317606650417D+02 E-N=-1.001862181421D+03 KE= 2.312267739819D+02 Symmetry AG KE= 1.142144282712D+02 Symmetry AU KE= 1.170123457108D+02 Exact polarizability: 64.161 0.000 70.939 -5.803 0.000 49.764 Approx polarizability: 63.868 0.000 69.190 -7.399 0.000 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 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 -0.000000160 0.000001184 -0.000000291 2 1 -0.000000019 -0.000000003 0.000000227 3 1 0.000000100 -0.000000296 -0.000000312 4 6 -0.000000545 -0.000000161 0.000000809 5 1 0.000000166 -0.000000030 -0.000000234 6 6 -0.000000194 -0.000000763 -0.000000453 7 1 -0.000000077 -0.000000094 -0.000000063 8 1 0.000000013 0.000000003 0.000000175 9 6 0.000000160 -0.000001184 0.000000291 10 1 0.000000019 0.000000003 -0.000000227 11 1 -0.000000100 0.000000296 0.000000312 12 6 0.000000545 0.000000161 -0.000000809 13 1 -0.000000166 0.000000030 0.000000234 14 6 0.000000194 0.000000763 0.000000453 15 1 0.000000077 0.000000094 0.000000063 16 1 -0.000000013 -0.000000003 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001184 RMS 0.000000392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001043 RMS 0.000000193 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04056 0.00726 0.00744 0.00838 0.00880 Eigenvalues --- 0.01700 0.01780 0.01959 0.02027 0.02279 Eigenvalues --- 0.02621 0.02623 0.02735 0.02782 0.02945 Eigenvalues --- 0.04875 0.06920 0.07877 0.08672 0.09157 Eigenvalues --- 0.10251 0.10260 0.10643 0.10827 0.13309 Eigenvalues --- 0.13399 0.13937 0.16145 0.28884 0.29079 Eigenvalues --- 0.30896 0.31817 0.32093 0.33110 0.33927 Eigenvalues --- 0.36186 0.36771 0.38532 0.38982 0.43494 Eigenvalues --- 0.51543 0.54504 Eigenvectors required to have negative eigenvalues: R4 R13 R8 R15 R5 1 0.35331 -0.35331 0.19884 -0.19884 0.19884 R16 D36 D12 D32 D4 1 -0.19884 0.13340 0.13340 0.13340 0.13340 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R4 3.81806 0.00000 0.00000 0.00001 0.00001 3.81806 R5 4.64330 0.00000 0.00000 0.00001 0.00001 4.64331 R6 4.52070 0.00000 0.00000 0.00000 0.00000 4.52070 R7 4.52070 0.00000 0.00000 0.00000 0.00000 4.52070 R8 4.64330 0.00000 0.00000 0.00001 0.00001 4.64331 R9 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R10 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R13 3.81806 0.00000 0.00000 0.00001 0.00001 3.81806 R14 4.52070 0.00000 0.00000 0.00000 0.00000 4.52070 R15 4.64330 0.00000 0.00000 0.00001 0.00001 4.64331 R16 4.64330 0.00000 0.00000 0.00001 0.00001 4.64331 R17 4.52070 0.00000 0.00000 0.00000 0.00000 4.52070 R18 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R19 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R20 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R21 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R22 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R23 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R24 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A2 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A3 1.43568 0.00000 0.00000 0.00000 0.00000 1.43568 A4 2.14092 0.00000 0.00000 0.00000 0.00000 2.14092 A5 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A6 1.51981 0.00000 0.00000 0.00000 0.00000 1.51981 A7 1.49297 0.00000 0.00000 0.00000 0.00000 1.49297 A8 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A9 2.22228 0.00000 0.00000 0.00000 0.00000 2.22228 A10 1.57954 0.00000 0.00000 0.00000 0.00000 1.57954 A11 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A12 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A13 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A14 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A15 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A16 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A17 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A18 1.57954 0.00000 0.00000 0.00000 0.00000 1.57954 A19 2.22228 0.00000 0.00000 0.00000 0.00000 2.22228 A20 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A21 1.49297 0.00000 0.00000 0.00000 0.00000 1.49297 A22 1.51981 0.00000 0.00000 0.00000 0.00000 1.51981 A23 2.14092 0.00000 0.00000 0.00000 0.00000 2.14092 A24 1.43568 0.00000 0.00000 0.00000 0.00000 1.43568 A25 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A26 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A27 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A28 1.43568 0.00000 0.00000 0.00000 0.00000 1.43568 A29 1.51981 0.00000 0.00000 0.00000 0.00000 1.51981 A30 2.22228 0.00000 0.00000 0.00000 0.00000 2.22228 A31 2.14092 0.00000 0.00000 0.00000 0.00000 2.14092 A32 1.49297 0.00000 0.00000 0.00000 0.00000 1.49297 A33 1.57954 0.00000 0.00000 0.00000 0.00000 1.57954 A34 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A35 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A37 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A38 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A39 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A40 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A41 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A42 1.57954 0.00000 0.00000 0.00000 0.00000 1.57954 A43 1.49297 0.00000 0.00000 0.00000 0.00000 1.49297 A44 2.14092 0.00000 0.00000 0.00000 0.00000 2.14092 A45 2.22228 0.00000 0.00000 0.00000 0.00000 2.22228 A46 1.51981 0.00000 0.00000 0.00000 0.00000 1.51981 A47 1.43568 0.00000 0.00000 0.00000 0.00000 1.43568 A48 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A49 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A50 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -2.87103 0.00000 0.00000 0.00000 0.00000 -2.87103 D2 0.62504 0.00000 0.00000 0.00000 0.00000 0.62503 D3 -0.31556 0.00000 0.00000 0.00000 0.00000 -0.31556 D4 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D5 1.59225 0.00000 0.00000 0.00000 0.00000 1.59224 D6 -1.19487 0.00000 0.00000 0.00000 0.00000 -1.19487 D7 1.61230 0.00000 0.00000 0.00000 0.00000 1.61230 D8 -1.17481 0.00000 0.00000 0.00000 0.00000 -1.17482 D9 1.17108 0.00000 0.00000 0.00000 0.00000 1.17108 D10 -1.61604 0.00000 0.00000 0.00000 0.00000 -1.61604 D11 0.95950 0.00000 0.00000 0.00000 0.00000 0.95950 D12 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 D13 -0.62504 0.00000 0.00000 0.00000 0.00000 -0.62503 D14 1.19487 0.00000 0.00000 0.00000 0.00000 1.19487 D15 1.61604 0.00000 0.00000 0.00000 0.00000 1.61604 D16 1.17481 0.00000 0.00000 0.00000 0.00000 1.17482 D17 0.31556 0.00000 0.00000 0.00000 0.00000 0.31556 D18 2.87103 0.00000 0.00000 0.00000 0.00000 2.87103 D19 -1.59225 0.00000 0.00000 0.00000 0.00000 -1.59224 D20 -1.17108 0.00000 0.00000 0.00000 0.00000 -1.17108 D21 -1.61230 0.00000 0.00000 0.00000 0.00000 -1.61230 D22 -0.95950 0.00000 0.00000 0.00000 0.00000 -0.95950 D23 -1.59225 0.00000 0.00000 0.00000 0.00000 -1.59224 D24 1.19487 0.00000 0.00000 0.00000 0.00000 1.19487 D25 -1.61230 0.00000 0.00000 0.00000 0.00000 -1.61230 D26 1.17481 0.00000 0.00000 0.00000 0.00000 1.17482 D27 -1.17108 0.00000 0.00000 0.00000 0.00000 -1.17108 D28 1.61604 0.00000 0.00000 0.00000 0.00000 1.61604 D29 2.87103 0.00000 0.00000 0.00000 0.00000 2.87103 D30 -0.62504 0.00000 0.00000 0.00000 0.00000 -0.62503 D31 0.31556 0.00000 0.00000 0.00000 0.00000 0.31556 D32 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 D33 -1.19487 0.00000 0.00000 0.00000 0.00000 -1.19487 D34 -1.61604 0.00000 0.00000 0.00000 0.00000 -1.61604 D35 -1.17481 0.00000 0.00000 0.00000 0.00000 -1.17482 D36 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D37 0.62504 0.00000 0.00000 0.00000 0.00000 0.62503 D38 1.59225 0.00000 0.00000 0.00000 0.00000 1.59224 D39 1.17108 0.00000 0.00000 0.00000 0.00000 1.17108 D40 1.61230 0.00000 0.00000 0.00000 0.00000 1.61230 D41 -0.31556 0.00000 0.00000 0.00000 0.00000 -0.31556 D42 -2.87103 0.00000 0.00000 0.00000 0.00000 -2.87103 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-7.473219D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4571 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3922 -DE/DX = 0.0 ! ! R7 R(2,14) 2.3922 -DE/DX = 0.0 ! ! R8 R(3,14) 2.4571 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R11 R(6,7) 1.076 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R13 R(6,9) 2.0204 -DE/DX = 0.0 ! ! R14 R(6,10) 2.3922 -DE/DX = 0.0 ! ! R15 R(6,11) 2.4571 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4571 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3922 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R19 R(9,11) 1.076 -DE/DX = 0.0 ! ! R20 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R23 R(14,15) 1.076 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8188 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8741 -DE/DX = 0.0 ! ! A3 A(2,1,15) 82.2587 -DE/DX = 0.0 ! ! A4 A(2,1,16) 122.6656 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0076 -DE/DX = 0.0 ! ! A6 A(3,1,15) 87.0786 -DE/DX = 0.0 ! ! A7 A(3,1,16) 85.5411 -DE/DX = 0.0 ! ! A8 A(4,1,14) 101.8503 -DE/DX = 0.0 ! ! A9 A(4,1,15) 127.3272 -DE/DX = 0.0 ! ! A10 A(4,1,16) 90.5008 -DE/DX = 0.0 ! ! A11 A(15,1,16) 43.5891 -DE/DX = 0.0 ! ! A12 A(1,4,5) 118.1913 -DE/DX = 0.0 ! ! A13 A(1,4,6) 120.5011 -DE/DX = 0.0 ! ! A14 A(5,4,6) 118.1914 -DE/DX = 0.0 ! ! A15 A(4,6,7) 119.0076 -DE/DX = 0.0 ! ! A16 A(4,6,8) 118.8741 -DE/DX = 0.0 ! ! A17 A(4,6,9) 101.8504 -DE/DX = 0.0 ! ! A18 A(4,6,10) 90.5008 -DE/DX = 0.0 ! ! A19 A(4,6,11) 127.3273 -DE/DX = 0.0 ! ! A20 A(7,6,8) 113.8187 -DE/DX = 0.0 ! ! A21 A(7,6,10) 85.541 -DE/DX = 0.0 ! ! A22 A(7,6,11) 87.0786 -DE/DX = 0.0 ! ! A23 A(8,6,10) 122.6656 -DE/DX = 0.0 ! ! A24 A(8,6,11) 82.2587 -DE/DX = 0.0 ! ! A25 A(10,6,11) 43.5891 -DE/DX = 0.0 ! ! A26 A(6,9,12) 101.8503 -DE/DX = 0.0 ! ! A27 A(7,9,8) 43.5891 -DE/DX = 0.0 ! ! A28 A(7,9,10) 82.2587 -DE/DX = 0.0 ! ! A29 A(7,9,11) 87.0786 -DE/DX = 0.0 ! ! A30 A(7,9,12) 127.3272 -DE/DX = 0.0 ! ! A31 A(8,9,10) 122.6656 -DE/DX = 0.0 ! ! A32 A(8,9,11) 85.5411 -DE/DX = 0.0 ! ! A33 A(8,9,12) 90.5008 -DE/DX = 0.0 ! ! A34 A(10,9,11) 113.8188 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.8741 -DE/DX = 0.0 ! ! A36 A(11,9,12) 119.0076 -DE/DX = 0.0 ! ! A37 A(9,12,13) 118.1913 -DE/DX = 0.0 ! ! A38 A(9,12,14) 120.5011 -DE/DX = 0.0 ! ! A39 A(13,12,14) 118.1914 -DE/DX = 0.0 ! ! A40 A(1,14,12) 101.8504 -DE/DX = 0.0 ! ! A41 A(2,14,3) 43.5891 -DE/DX = 0.0 ! ! A42 A(2,14,12) 90.5008 -DE/DX = 0.0 ! ! A43 A(2,14,15) 85.541 -DE/DX = 0.0 ! ! A44 A(2,14,16) 122.6656 -DE/DX = 0.0 ! ! A45 A(3,14,12) 127.3273 -DE/DX = 0.0 ! ! A46 A(3,14,15) 87.0786 -DE/DX = 0.0 ! ! A47 A(3,14,16) 82.2587 -DE/DX = 0.0 ! ! A48 A(12,14,15) 119.0076 -DE/DX = 0.0 ! ! A49 A(12,14,16) 118.8741 -DE/DX = 0.0 ! ! A50 A(15,14,16) 113.8187 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.498 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8119 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0804 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7705 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.229 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4611 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) 92.3782 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) -67.3119 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) 67.098 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) -92.5921 -DE/DX = 0.0 ! ! D11 D(4,1,14,12) 54.9753 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) 177.7706 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) -35.8119 -DE/DX = 0.0 ! ! D14 D(1,4,6,9) 68.4612 -DE/DX = 0.0 ! ! D15 D(1,4,6,10) 92.5921 -DE/DX = 0.0 ! ! D16 D(1,4,6,11) 67.3119 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) 18.0805 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) 164.498 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) -91.2289 -DE/DX = 0.0 ! ! D20 D(5,4,6,10) -67.098 -DE/DX = 0.0 ! ! D21 D(5,4,6,11) -92.3782 -DE/DX = 0.0 ! ! D22 D(4,6,9,12) -54.9753 -DE/DX = 0.0 ! ! D23 D(6,9,12,13) -91.229 -DE/DX = 0.0 ! ! D24 D(6,9,12,14) 68.4611 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) -92.3782 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) 67.3119 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) -67.098 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) 92.5921 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 164.498 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.8119 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 18.0804 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 177.7705 -DE/DX = 0.0 ! ! D33 D(9,12,14,1) -68.4612 -DE/DX = 0.0 ! ! D34 D(9,12,14,2) -92.5921 -DE/DX = 0.0 ! ! D35 D(9,12,14,3) -67.3119 -DE/DX = 0.0 ! ! D36 D(9,12,14,15) -177.7706 -DE/DX = 0.0 ! ! D37 D(9,12,14,16) 35.8119 -DE/DX = 0.0 ! ! D38 D(13,12,14,1) 91.2289 -DE/DX = 0.0 ! ! D39 D(13,12,14,2) 67.098 -DE/DX = 0.0 ! ! D40 D(13,12,14,3) 92.3782 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0805 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.498 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977048 1.206160 -0.256767 2 1 0 -0.822842 1.277999 -1.317452 3 1 0 -1.300795 2.125751 0.198536 4 6 0 -1.412471 -0.000011 0.277670 5 1 0 -1.804285 -0.000014 1.279636 6 6 0 -0.977028 -1.206175 -0.256767 7 1 0 -1.300760 -2.125771 0.198535 8 1 0 -0.822821 -1.278011 -1.317452 9 6 0 0.977048 -1.206160 0.256767 10 1 0 0.822842 -1.277999 1.317452 11 1 0 1.300795 -2.125751 -0.198536 12 6 0 1.412471 0.000011 -0.277670 13 1 0 1.804285 0.000014 -1.279636 14 6 0 0.977028 1.206175 0.256767 15 1 0 1.300760 2.125771 -0.198535 16 1 0 0.822821 1.278011 1.317452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.075993 1.801483 0.000000 4 C 1.389268 2.127295 2.130164 0.000000 5 H 2.121252 3.056373 2.437449 1.075850 0.000000 6 C 2.412335 2.705540 3.378440 1.389268 2.121253 7 H 3.378440 3.756630 4.251522 2.130164 2.437449 8 H 2.705540 2.556010 3.756631 2.127295 3.056373 9 C 3.146664 3.448016 4.036532 2.676758 3.199510 10 H 3.448016 4.022949 4.165012 2.776873 2.921724 11 H 4.036532 4.165012 5.000121 3.479563 4.042929 12 C 2.676758 2.776873 3.479563 2.879010 3.573894 13 H 3.199510 2.921724 4.042929 3.573894 4.423986 14 C 2.020428 2.392249 2.457130 2.676757 3.199509 15 H 2.457129 2.545659 2.631683 3.479561 4.042927 16 H 2.392249 3.106594 2.545659 2.776872 2.921723 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074241 1.801483 0.000000 9 C 2.020428 2.457129 2.392249 0.000000 10 H 2.392249 2.545659 3.106594 1.074241 0.000000 11 H 2.457130 2.631683 2.545659 1.075993 1.801483 12 C 2.676757 3.479561 2.776872 1.389268 2.127295 13 H 3.199509 4.042927 2.921723 2.121252 3.056373 14 C 3.146662 4.036530 3.448014 2.412335 2.705540 15 H 4.036530 5.000118 4.165009 3.378440 3.756630 16 H 3.448014 4.165009 4.022947 2.705540 2.556010 11 12 13 14 15 11 H 0.000000 12 C 2.130164 0.000000 13 H 2.437449 1.075850 0.000000 14 C 3.378440 1.389268 2.121253 0.000000 15 H 4.251522 2.130164 2.437449 1.075992 0.000000 16 H 3.756631 2.127295 3.056373 1.074241 1.801483 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977048 1.206160 -0.256767 2 1 0 -0.822842 1.277999 -1.317452 3 1 0 -1.300795 2.125751 0.198536 4 6 0 -1.412471 -0.000011 0.277670 5 1 0 -1.804285 -0.000014 1.279636 6 6 0 -0.977028 -1.206175 -0.256767 7 1 0 -1.300760 -2.125771 0.198535 8 1 0 -0.822821 -1.278011 -1.317452 9 6 0 0.977048 -1.206160 0.256767 10 1 0 0.822842 -1.277999 1.317452 11 1 0 1.300795 -2.125751 -0.198536 12 6 0 1.412471 0.000011 -0.277670 13 1 0 1.804285 0.000014 -1.279636 14 6 0 0.977028 1.206175 0.256767 15 1 0 1.300760 2.125771 -0.198535 16 1 0 0.822821 1.278011 1.317452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907231 4.0337849 2.4716951 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -817.9331 -0.6596 -0.5804 -0.1800 -0.0006 -0.0003 Low frequencies --- 0.0003 209.5484 396.0106 ****** 1 imaginary frequencies (negative Signs) ****** 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 AU AU AG Frequencies -- -817.9331 209.5484 396.0106 Red. masses -- 9.8857 2.2190 6.7655 Frc consts -- 3.8967 0.0574 0.6251 IR Inten -- 5.8602 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9124 Depolar (P) -- 0.0000 0.0000 0.3840 Depolar (U) -- 0.0000 0.0000 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 3 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 10 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 11 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 AG AU AG Frequencies -- 419.2079 422.0285 497.0804 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3568 0.0000 Raman Activ -- 17.2183 0.0000 3.8803 Depolar (P) -- 0.7500 0.0000 0.5424 Depolar (U) -- 0.8571 0.0000 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 3 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 AU AG AU Frequencies -- 528.0909 574.8116 876.1926 Red. masses -- 1.5775 2.6372 1.6031 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2921 0.0000 171.8161 Raman Activ -- 0.0000 36.2125 0.0000 Depolar (P) -- 0.0000 0.7495 0.0000 Depolar (U) -- 0.0000 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 2 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 3 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.11 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 10 11 12 AG AU AG Frequencies -- 876.6551 905.2542 909.6558 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0000 30.2113 0.0000 Raman Activ -- 9.7516 0.0000 0.7405 Depolar (P) -- 0.7222 0.0000 0.7500 Depolar (U) -- 0.8387 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 2 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 3 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 4 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 8 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 9 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 10 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 11 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 12 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 15 1 0.31 0.02 0.16 0.42 -0.02 0.17 0.21 0.11 0.26 16 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 13 14 15 AU AG AU Frequencies -- 1019.1641 1087.1622 1097.1252 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4788 0.0000 38.3965 Raman Activ -- 0.0000 36.4203 0.0000 Depolar (P) -- 0.0000 0.1282 0.0000 Depolar (U) -- 0.0000 0.2273 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 3 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 8 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 11 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 15 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 17 18 AG AU AU Frequencies -- 1107.4321 1135.3482 1137.3198 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0000 4.2936 2.7764 Raman Activ -- 3.5595 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 2 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 3 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 6 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 11 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 AG AG AG Frequencies -- 1164.9360 1221.9840 1247.3683 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9838 12.6102 7.7123 Depolar (P) -- 0.6646 0.0863 0.7500 Depolar (U) -- 0.7985 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 2 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 7 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 8 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 10 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 16 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 22 23 24 AU AU AG Frequencies -- 1267.1591 1367.8424 1391.5448 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6089 2.1357 IR Inten -- 6.2024 2.9398 0.0000 Raman Activ -- 0.0000 0.0000 23.8872 Depolar (P) -- 0.0000 0.0000 0.2108 Depolar (U) -- 0.0000 0.0000 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 3 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 AG AU AU Frequencies -- 1411.8752 1414.4105 1575.2204 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6037 2.3126 2.0477 IR Inten -- 0.0000 1.1722 4.9093 Raman Activ -- 26.1124 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 AG AU AU Frequencies -- 1605.9587 1677.7119 1679.4526 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0326 IR Inten -- 0.0000 0.1984 11.5275 Raman Activ -- 18.3134 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 2 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 3 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 8 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 11 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 14 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 31 32 33 AG AG AU Frequencies -- 1680.6990 1731.9891 3299.1954 Red. masses -- 1.2185 2.5167 1.0604 Frc consts -- 2.0280 4.4480 6.8007 IR Inten -- 0.0000 0.0000 19.0107 Raman Activ -- 18.7543 3.3278 0.0000 Depolar (P) -- 0.7470 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 2 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.26 3 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.11 -0.32 -0.17 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 6 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 7 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.11 0.32 -0.17 8 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.26 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.26 11 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.17 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 14 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 15 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 16 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.26 34 35 36 AG AG AU Frequencies -- 3299.6819 3303.9939 3306.0464 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8395 6.8073 IR Inten -- 0.0000 0.0000 42.1548 Raman Activ -- 48.6898 149.0138 0.0000 Depolar (P) -- 0.7500 0.2689 0.0000 Depolar (U) -- 0.8571 0.4238 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 1 -0.05 -0.01 0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 3 1 0.11 -0.32 -0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.11 -0.32 0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 8 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 11 1 -0.11 0.32 0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.11 0.32 -0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 16 1 -0.05 0.01 0.32 -0.04 0.01 0.23 -0.06 0.02 0.33 37 38 39 AU AG AU Frequencies -- 3316.8837 3319.4654 3372.4928 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4693 IR Inten -- 26.5704 0.0000 6.2420 Raman Activ -- 0.0000 320.1153 0.0000 Depolar (P) -- 0.0000 0.1414 0.0000 Depolar (U) -- 0.0000 0.2478 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 2 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.36 3 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 8 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 11 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 40 41 42 AG AG AU Frequencies -- 3378.1235 3378.4822 3383.0012 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0000 0.0000 43.2940 Raman Activ -- 124.8253 93.2158 0.0000 Depolar (P) -- 0.6436 0.7500 0.0000 Depolar (U) -- 0.7831 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 2 1 0.06 0.03 -0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 3 1 0.10 -0.28 -0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.09 0.28 -0.14 0.10 0.28 -0.13 -0.09 -0.27 0.13 8 1 0.06 -0.03 -0.35 0.06 -0.03 -0.38 -0.06 0.03 0.36 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 11 1 -0.10 0.28 0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.09 -0.28 0.14 -0.10 -0.28 0.13 -0.09 -0.27 0.13 16 1 -0.06 0.03 0.35 -0.06 0.03 0.38 -0.06 0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12787 447.40641 730.16335 X 0.99990 0.00000 -0.01382 Y 0.00000 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59072 4.03378 2.47170 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.7 (Joules/Mol) 95.77217 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.77 603.15 607.20 715.19 (Kelvin) 759.80 827.02 1260.64 1261.31 1302.46 1308.79 1466.35 1564.18 1578.52 1593.35 1633.51 1636.35 1676.08 1758.16 1794.68 1823.16 1968.02 2002.12 2031.37 2035.02 2266.39 2310.61 2413.85 2416.35 2418.15 2491.94 4746.80 4747.50 4753.70 4756.66 4772.25 4775.96 4852.26 4860.36 4860.88 4867.38 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813480D-57 -57.089653 -131.453785 Total V=0 0.129345D+14 13.111749 30.190917 Vib (Bot) 0.216958D-69 -69.663625 -160.406425 Vib (Bot) 1 0.948001D+00 -0.023191 -0.053399 Vib (Bot) 2 0.451390D+00 -0.345448 -0.795423 Vib (Bot) 3 0.419113D+00 -0.377668 -0.869614 Vib (Bot) 4 0.415415D+00 -0.381518 -0.878478 Vib (Bot) 5 0.331493D+00 -0.479526 -1.104149 Vib (Bot) 6 0.303382D+00 -0.518010 -1.192763 Vib (Bot) 7 0.266476D+00 -0.574343 -1.322473 Vib (V=0) 0.344967D+01 0.537777 1.238277 Vib (V=0) 1 0.157178D+01 0.196391 0.452207 Vib (V=0) 2 0.117361D+01 0.069525 0.160086 Vib (V=0) 3 0.115242D+01 0.061612 0.141867 Vib (V=0) 4 0.115005D+01 0.060718 0.139808 Vib (V=0) 5 0.109991D+01 0.041356 0.095225 Vib (V=0) 6 0.108484D+01 0.035367 0.081435 Vib (V=0) 7 0.106658D+01 0.027992 0.064454 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128285D+06 5.108174 11.762006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000160 0.000001184 -0.000000291 2 1 -0.000000019 -0.000000003 0.000000227 3 1 0.000000100 -0.000000296 -0.000000312 4 6 -0.000000545 -0.000000161 0.000000809 5 1 0.000000166 -0.000000030 -0.000000234 6 6 -0.000000194 -0.000000763 -0.000000453 7 1 -0.000000077 -0.000000094 -0.000000063 8 1 0.000000013 0.000000003 0.000000175 9 6 0.000000160 -0.000001184 0.000000291 10 1 0.000000019 0.000000003 -0.000000227 11 1 -0.000000100 0.000000296 0.000000312 12 6 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.00000023,-0.00000019,-0.00000076,-0.00000045,-0.00000008,-0.00000009, -0.00000006,0.00000001,0.,0.00000017|||@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 15:30:28 2013.