Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Nov-2014 ****************************************** %chk=C:\G09W\Scratch\New folder\optimization chiar method b attempt 9.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62125 0.90777 1.30407 H -0.15046 1.16329 2.2329 H -1.52635 0.33144 1.3497 C -0.08426 1.306 0. C -0.62125 0.90777 -1.30407 H 0.82422 1.88181 0. H -1.52635 0.33144 -1.3497 H -0.15046 1.16329 -2.2329 C 0.62125 -0.90777 1.30407 H 0.15046 -1.16329 2.2329 H 1.52635 -0.33144 1.3497 C 0.08426 -1.306 0. C 0.62125 -0.90777 -1.30407 H -0.82422 -1.88181 0. H 1.52635 -0.33144 -1.3497 H 0.15046 -1.16329 -2.2329 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and H2 Dist= 4.43D+00. Add virtual bond connecting atoms C13 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms H16 and H8 Dist= 4.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4655 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,10) 2.346 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.4655 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0756 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.074 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(5,13) 2.2 calculate D2E/DX2 analytically ! ! R11 R(8,16) 2.346 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.4655 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4655 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0756 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.074 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0392 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 87.0583 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.5016 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 91.8975 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 90.9914 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 79.6291 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 125.7153 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 117.0638 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.0638 calculate D2E/DX2 analytically ! ! A11 A(4,5,7) 119.5016 calculate D2E/DX2 analytically ! ! A12 A(4,5,8) 123.0392 calculate D2E/DX2 analytically ! ! A13 A(4,5,13) 90.9914 calculate D2E/DX2 analytically ! ! A14 A(7,5,8) 117.4591 calculate D2E/DX2 analytically ! ! A15 A(7,5,13) 91.8975 calculate D2E/DX2 analytically ! ! A16 A(8,5,13) 87.0583 calculate D2E/DX2 analytically ! ! A17 A(5,8,16) 79.6291 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 87.0583 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 91.8975 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 90.9914 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 123.0392 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 119.5016 calculate D2E/DX2 analytically ! ! A24 A(2,10,9) 79.6291 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 125.7153 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 117.0638 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.0638 calculate D2E/DX2 analytically ! ! A28 A(5,13,12) 90.9914 calculate D2E/DX2 analytically ! ! A29 A(5,13,15) 91.8975 calculate D2E/DX2 analytically ! ! A30 A(5,13,16) 87.0583 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 119.5016 calculate D2E/DX2 analytically ! ! A32 A(12,13,16) 123.0392 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 117.4591 calculate D2E/DX2 analytically ! ! A34 A(8,16,13) 79.6291 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,10) 66.9971 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -112.883 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,10) -23.6138 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 175.2012 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -0.0893 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -4.6765 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -179.967 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,5) 88.0657 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,6) -87.2248 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 59.6824 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -57.7225 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) -177.2844 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,10) -57.7225 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,11) -175.1273 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,12) 65.3107 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,10) -177.2844 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,11) 65.3107 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,12) -54.2513 calculate D2E/DX2 analytically ! ! D19 D(1,2,10,9) 56.5577 calculate D2E/DX2 analytically ! ! D20 D(1,4,5,7) 4.6765 calculate D2E/DX2 analytically ! ! D21 D(1,4,5,8) -175.2012 calculate D2E/DX2 analytically ! ! D22 D(1,4,5,13) -88.0657 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,7) 179.967 calculate D2E/DX2 analytically ! ! D24 D(6,4,5,8) 0.0893 calculate D2E/DX2 analytically ! ! D25 D(6,4,5,13) 87.2248 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,16) 112.883 calculate D2E/DX2 analytically ! ! D27 D(7,5,8,16) -66.9971 calculate D2E/DX2 analytically ! ! D28 D(13,5,8,16) 23.6138 calculate D2E/DX2 analytically ! ! D29 D(4,5,13,12) 54.2513 calculate D2E/DX2 analytically ! ! D30 D(4,5,13,15) -65.3107 calculate D2E/DX2 analytically ! ! D31 D(4,5,13,16) 177.2844 calculate D2E/DX2 analytically ! ! D32 D(7,5,13,12) -65.3107 calculate D2E/DX2 analytically ! ! D33 D(7,5,13,15) 175.1273 calculate D2E/DX2 analytically ! ! D34 D(7,5,13,16) 57.7225 calculate D2E/DX2 analytically ! ! D35 D(8,5,13,12) 177.2844 calculate D2E/DX2 analytically ! ! D36 D(8,5,13,15) 57.7225 calculate D2E/DX2 analytically ! ! D37 D(8,5,13,16) -59.6824 calculate D2E/DX2 analytically ! ! D38 D(5,8,16,13) -56.5577 calculate D2E/DX2 analytically ! ! D39 D(1,9,10,2) -23.6138 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,2) 66.9971 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,2) -112.883 calculate D2E/DX2 analytically ! ! D42 D(1,9,12,13) 88.0657 calculate D2E/DX2 analytically ! ! D43 D(1,9,12,14) -87.2248 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,13) 175.2012 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,14) -0.0893 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -4.6765 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -179.967 calculate D2E/DX2 analytically ! ! D48 D(9,12,13,5) -88.0657 calculate D2E/DX2 analytically ! ! D49 D(9,12,13,15) 4.6765 calculate D2E/DX2 analytically ! ! D50 D(9,12,13,16) -175.2012 calculate D2E/DX2 analytically ! ! D51 D(14,12,13,5) 87.2248 calculate D2E/DX2 analytically ! ! D52 D(14,12,13,15) 179.967 calculate D2E/DX2 analytically ! ! D53 D(14,12,13,16) 0.0893 calculate D2E/DX2 analytically ! ! D54 D(5,13,16,8) 23.6138 calculate D2E/DX2 analytically ! ! D55 D(12,13,16,8) 112.883 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,8) -66.9971 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 -0.621252 0.907770 1.304071 2 1 0 -0.150455 1.163290 2.232903 3 1 0 -1.526349 0.331440 1.349701 4 6 0 -0.084256 1.305999 0.000000 5 6 0 -0.621252 0.907770 -1.304071 6 1 0 0.824220 1.881807 0.000000 7 1 0 -1.526349 0.331440 -1.349701 8 1 0 -0.150455 1.163290 -2.232903 9 6 0 0.621252 -0.907770 1.304071 10 1 0 0.150455 -1.163290 2.232903 11 1 0 1.526349 -0.331440 1.349701 12 6 0 0.084256 -1.305999 0.000000 13 6 0 0.621252 -0.907770 -1.304071 14 1 0 -0.824220 -1.881807 0.000000 15 1 0 1.526349 -0.331440 -1.349701 16 1 0 0.150455 -1.163290 -2.232903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072226 0.000000 3 H 1.073983 1.834422 0.000000 4 C 1.465453 2.238438 2.202520 0.000000 5 C 2.608143 3.577307 2.862493 1.465453 0.000000 6 H 2.176864 2.540101 3.122580 1.075585 2.176864 7 H 2.862493 3.926845 2.699402 2.202520 1.073983 8 H 3.577307 4.465805 3.926845 2.238438 1.072226 9 C 2.200000 2.397405 2.479902 2.664416 3.412097 10 H 2.397405 2.345959 2.413698 3.337414 4.170732 11 H 2.479902 2.413698 3.123841 2.664009 3.631851 12 C 2.664416 3.337414 2.664009 2.617428 2.664416 13 C 3.412097 4.170732 3.631851 2.664416 2.200000 14 H 3.086023 3.835679 2.685729 3.272561 3.086023 15 H 3.631851 4.228586 4.128577 2.664009 2.479902 16 H 4.170732 5.044496 4.228586 3.337414 2.397405 6 7 8 9 10 6 H 0.000000 7 H 3.122580 0.000000 8 H 2.540101 1.834422 0.000000 9 C 3.086023 3.631851 4.170732 0.000000 10 H 3.835679 4.228586 5.044496 1.072226 0.000000 11 H 2.685729 4.128577 4.228586 1.073983 1.834422 12 C 3.272561 2.664009 3.337414 1.465453 2.238438 13 C 3.086023 2.479902 2.397405 2.608143 3.577307 14 H 4.108789 2.685729 3.835679 2.176864 2.540101 15 H 2.685729 3.123841 2.413698 2.862493 3.926845 16 H 3.835679 2.413698 2.345959 3.577307 4.465805 11 12 13 14 15 11 H 0.000000 12 C 2.202520 0.000000 13 C 2.862493 1.465453 0.000000 14 H 3.122580 1.075585 2.176864 0.000000 15 H 2.699402 2.202520 1.073983 3.122580 0.000000 16 H 3.926845 2.238438 1.072226 2.540101 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316281 1.053549 1.304071 2 1 0 0.209874 1.154051 2.232903 3 1 0 -1.353644 0.779258 1.349701 4 6 0 0.316281 1.269921 0.000000 5 6 0 -0.316281 1.053549 -1.304071 6 1 0 1.356704 1.542690 0.000000 7 1 0 -1.353644 0.779258 -1.349701 8 1 0 0.209874 1.154051 -2.232903 9 6 0 0.316281 -1.053549 1.304071 10 1 0 -0.209874 -1.154051 2.232903 11 1 0 1.353644 -0.779258 1.349701 12 6 0 -0.316281 -1.269921 0.000000 13 6 0 0.316281 -1.053549 -1.304071 14 1 0 -1.356704 -1.542690 0.000000 15 1 0 1.353644 -0.779258 -1.349701 16 1 0 -0.209874 -1.154051 -2.232903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1063010 3.9727859 2.3614947 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3299633551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.84D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (BG) (BU) (AU) (AG) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.543170222 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0049 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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 4.42D-02 8.14D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 1.79D-03 1.87D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 5.74D-05 2.55D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 1.03D-06 2.76D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 1.61D-08 2.35D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 1.86D-10 2.59D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.07D-12 2.94D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.92D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 112 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (BG) (AG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.18440 -11.18381 -11.18341 -11.18327 -11.17217 Alpha occ. eigenvalues -- -11.17169 -1.06895 -0.99473 -0.94851 -0.86338 Alpha occ. eigenvalues -- -0.77019 -0.75712 -0.63965 -0.62759 -0.60687 Alpha occ. eigenvalues -- -0.56374 -0.55158 -0.51413 -0.50017 -0.49958 Alpha occ. eigenvalues -- -0.46518 -0.28498 -0.26748 Alpha virt. eigenvalues -- 0.13433 0.16972 0.25816 0.26489 0.28535 Alpha virt. eigenvalues -- 0.28931 0.32650 0.33178 0.36022 0.36961 Alpha virt. eigenvalues -- 0.37616 0.38209 0.40793 0.50214 0.53224 Alpha virt. eigenvalues -- 0.54720 0.57630 0.86623 0.89920 0.92666 Alpha virt. eigenvalues -- 0.96549 0.98676 0.99423 1.00958 1.02429 Alpha virt. eigenvalues -- 1.02964 1.09312 1.11644 1.13160 1.17368 Alpha virt. eigenvalues -- 1.21115 1.21691 1.29574 1.32260 1.35845 Alpha virt. eigenvalues -- 1.35889 1.37850 1.39463 1.41784 1.42269 Alpha virt. eigenvalues -- 1.48053 1.50100 1.58385 1.60375 1.70230 Alpha virt. eigenvalues -- 1.77755 1.80056 2.12707 2.13832 2.26697 Alpha virt. eigenvalues -- 2.66671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.338392 0.384756 0.389085 0.471423 -0.065612 -0.039700 2 H 0.384756 0.452598 -0.022667 -0.036742 0.001469 -0.000452 3 H 0.389085 -0.022667 0.463730 -0.044524 0.001317 0.001671 4 C 0.471423 -0.036742 -0.044524 5.279312 0.471423 0.396555 5 C -0.065612 0.001469 0.001317 0.471423 5.338392 -0.039700 6 H -0.039700 -0.000452 0.001671 0.396555 -0.039700 0.468626 7 H 0.001317 0.000001 0.001067 -0.044524 0.389085 0.001671 8 H 0.001469 -0.000026 0.000001 -0.036742 0.384756 -0.000452 9 C 0.048685 -0.008789 -0.011472 -0.055705 -0.012778 0.000633 10 H -0.008789 -0.001005 -0.000614 0.000905 0.000089 -0.000006 11 H -0.011472 -0.000614 0.000825 -0.002537 0.000296 0.000632 12 C -0.055705 0.000905 -0.002537 -0.110946 -0.055705 0.000926 13 C -0.012778 0.000089 0.000296 -0.055705 0.048685 0.000633 14 H 0.000633 -0.000006 0.000632 0.000926 0.000633 0.000005 15 H 0.000296 -0.000001 0.000008 -0.002537 -0.011472 0.000632 16 H 0.000089 0.000000 -0.000001 0.000905 -0.008789 -0.000006 7 8 9 10 11 12 1 C 0.001317 0.001469 0.048685 -0.008789 -0.011472 -0.055705 2 H 0.000001 -0.000026 -0.008789 -0.001005 -0.000614 0.000905 3 H 0.001067 0.000001 -0.011472 -0.000614 0.000825 -0.002537 4 C -0.044524 -0.036742 -0.055705 0.000905 -0.002537 -0.110946 5 C 0.389085 0.384756 -0.012778 0.000089 0.000296 -0.055705 6 H 0.001671 -0.000452 0.000633 -0.000006 0.000632 0.000926 7 H 0.463730 -0.022667 0.000296 -0.000001 0.000008 -0.002537 8 H -0.022667 0.452598 0.000089 0.000000 -0.000001 0.000905 9 C 0.000296 0.000089 5.338392 0.384756 0.389085 0.471423 10 H -0.000001 0.000000 0.384756 0.452598 -0.022667 -0.036742 11 H 0.000008 -0.000001 0.389085 -0.022667 0.463730 -0.044524 12 C -0.002537 0.000905 0.471423 -0.036742 -0.044524 5.279312 13 C -0.011472 -0.008789 -0.065612 0.001469 0.001317 0.471423 14 H 0.000632 -0.000006 -0.039700 -0.000452 0.001671 0.396555 15 H 0.000825 -0.000614 0.001317 0.000001 0.001067 -0.044524 16 H -0.000614 -0.001005 0.001469 -0.000026 0.000001 -0.036742 13 14 15 16 1 C -0.012778 0.000633 0.000296 0.000089 2 H 0.000089 -0.000006 -0.000001 0.000000 3 H 0.000296 0.000632 0.000008 -0.000001 4 C -0.055705 0.000926 -0.002537 0.000905 5 C 0.048685 0.000633 -0.011472 -0.008789 6 H 0.000633 0.000005 0.000632 -0.000006 7 H -0.011472 0.000632 0.000825 -0.000614 8 H -0.008789 -0.000006 -0.000614 -0.001005 9 C -0.065612 -0.039700 0.001317 0.001469 10 H 0.001469 -0.000452 0.000001 -0.000026 11 H 0.001317 0.001671 0.001067 0.000001 12 C 0.471423 0.396555 -0.044524 -0.036742 13 C 5.338392 -0.039700 0.389085 0.384756 14 H -0.039700 0.468626 0.001671 -0.000452 15 H 0.389085 0.001671 0.463730 -0.022667 16 H 0.384756 -0.000452 -0.022667 0.452598 Mulliken charges: 1 1 C -0.442088 2 H 0.230483 3 H 0.223183 4 C -0.231487 5 C -0.442088 6 H 0.208331 7 H 0.223183 8 H 0.230483 9 C -0.442088 10 H 0.230483 11 H 0.223183 12 C -0.231487 13 C -0.442088 14 H 0.208331 15 H 0.223183 16 H 0.230483 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011578 4 C -0.023156 5 C 0.011578 9 C 0.011578 12 C -0.023156 13 C 0.011578 APT charges: 1 1 C -0.820916 2 H 0.514309 3 H 0.356928 4 C -0.543566 5 C -0.820916 6 H 0.442922 7 H 0.356928 8 H 0.514309 9 C -0.820916 10 H 0.514309 11 H 0.356928 12 C -0.543566 13 C -0.820916 14 H 0.442922 15 H 0.356928 16 H 0.514309 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050322 4 C -0.100644 5 C 0.050322 9 C 0.050322 12 C -0.100644 13 C 0.050322 Electronic spatial extent (au): = 593.1436 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= -36.5972 YY= -48.2694 ZZ= -34.0450 XY= 2.1751 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0400 YY= -8.6322 ZZ= 5.5921 XY= 2.1751 XZ= 0.0000 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= -94.0228 YYYY= -406.8762 ZZZZ= -334.8429 XXXY= 9.8168 XXXZ= 0.0000 YYYX= 16.9547 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.4899 XXZZ= -76.5045 YYZZ= -124.9380 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.4410 N-N= 2.253299633551D+02 E-N=-9.881469737169D+02 KE= 2.304058574383D+02 Symmetry AG KE= 7.444850659099D+01 Symmetry BG KE= 3.935204721740D+01 Symmetry AU KE= 4.092635406302D+01 Symmetry BU KE= 7.567894956693D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.592 -2.734 64.990 0.000 0.000 87.982 Calling FoFJK, ICntrl= 100147 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 0.043638042 -0.011257615 -0.078664959 2 1 -0.004736514 0.014313236 -0.003341257 3 1 -0.003937093 0.010809741 0.001156012 4 6 -0.068460122 0.029215341 0.000000000 5 6 0.043638042 -0.011257615 0.078664959 6 1 -0.001053945 -0.000018727 0.000000000 7 1 -0.003937093 0.010809741 -0.001156012 8 1 -0.004736514 0.014313236 0.003341257 9 6 -0.043638042 0.011257615 -0.078664959 10 1 0.004736514 -0.014313236 -0.003341257 11 1 0.003937093 -0.010809741 0.001156012 12 6 0.068460122 -0.029215341 0.000000000 13 6 -0.043638042 0.011257615 0.078664959 14 1 0.001053945 0.000018727 0.000000000 15 1 0.003937093 -0.010809741 -0.001156012 16 1 0.004736514 -0.014313236 0.003341257 ------------------------------------------------------------------- Cartesian Forces: Max 0.078664959 RMS 0.030770740 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080715886 RMS 0.016785476 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07380 0.00335 0.00676 0.00868 0.01308 Eigenvalues --- 0.01367 0.01388 0.01602 0.01671 0.02277 Eigenvalues --- 0.02844 0.02908 0.03414 0.03503 0.04531 Eigenvalues --- 0.04934 0.05159 0.05686 0.05747 0.05926 Eigenvalues --- 0.06314 0.06349 0.08785 0.09050 0.12462 Eigenvalues --- 0.12651 0.13651 0.13827 0.19501 0.26142 Eigenvalues --- 0.30909 0.33197 0.35608 0.35665 0.36440 Eigenvalues --- 0.37109 0.39224 0.39338 0.39815 0.39915 Eigenvalues --- 0.39951 0.39976 Eigenvectors required to have negative eigenvalues: R10 R4 R14 R3 R15 1 -0.41637 0.41637 -0.20704 -0.20704 0.20704 R6 D21 D50 D4 D44 1 0.20704 -0.16424 -0.16424 -0.16424 -0.16424 RFO step: Lambda0=2.081668171D-17 Lambda=-8.59530763D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.04942953 RMS(Int)= 0.00082496 Iteration 2 RMS(Cart)= 0.00058022 RMS(Int)= 0.00042309 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00042309 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02621 -0.00455 0.00000 -0.00368 -0.00379 2.02242 R2 2.02953 -0.00243 0.00000 -0.00218 -0.00218 2.02735 R3 2.76931 -0.08072 0.00000 -0.13157 -0.13157 2.63773 R4 4.15740 0.01168 0.00000 0.02076 0.02118 4.17858 R5 4.43322 0.01370 0.00000 0.06909 0.06880 4.50202 R6 2.76931 -0.08072 0.00000 -0.13157 -0.13157 2.63773 R7 2.03256 -0.00090 0.00000 0.00008 0.00008 2.03264 R8 2.02953 -0.00243 0.00000 -0.00218 -0.00218 2.02735 R9 2.02621 -0.00455 0.00000 -0.00368 -0.00379 2.02242 R10 4.15740 0.01168 0.00000 0.02076 0.02118 4.17858 R11 4.43322 0.01370 0.00000 0.06909 0.06880 4.50202 R12 2.02621 -0.00455 0.00000 -0.00368 -0.00379 2.02242 R13 2.02953 -0.00243 0.00000 -0.00218 -0.00218 2.02735 R14 2.76931 -0.08072 0.00000 -0.13157 -0.13157 2.63773 R15 2.76931 -0.08072 0.00000 -0.13157 -0.13157 2.63773 R16 2.03256 -0.00090 0.00000 0.00008 0.00008 2.03264 R17 2.02953 -0.00243 0.00000 -0.00218 -0.00218 2.02735 R18 2.02621 -0.00455 0.00000 -0.00368 -0.00379 2.02242 A1 2.05005 -0.00051 0.00000 -0.00691 -0.00725 2.04280 A2 2.14744 -0.00548 0.00000 -0.00877 -0.00927 2.13817 A3 1.51945 0.00141 0.00000 0.01638 0.01624 1.53570 A4 2.08570 0.00600 0.00000 0.01579 0.01505 2.10075 A5 1.60391 -0.00118 0.00000 0.00291 0.00267 1.60658 A6 1.58810 0.00674 0.00000 0.03083 0.03166 1.61975 A7 1.38979 0.00009 0.00000 -0.00693 -0.00685 1.38294 A8 2.19415 -0.01239 0.00000 -0.03308 -0.03427 2.15988 A9 2.04315 0.00580 0.00000 0.01469 0.01465 2.05780 A10 2.04315 0.00580 0.00000 0.01469 0.01465 2.05780 A11 2.08570 0.00600 0.00000 0.01579 0.01505 2.10075 A12 2.14744 -0.00548 0.00000 -0.00877 -0.00927 2.13817 A13 1.58810 0.00674 0.00000 0.03083 0.03166 1.61975 A14 2.05005 -0.00051 0.00000 -0.00691 -0.00725 2.04280 A15 1.60391 -0.00118 0.00000 0.00291 0.00267 1.60658 A16 1.51945 0.00141 0.00000 0.01638 0.01624 1.53570 A17 1.38979 0.00009 0.00000 -0.00693 -0.00685 1.38294 A18 1.51945 0.00141 0.00000 0.01638 0.01624 1.53570 A19 1.60391 -0.00118 0.00000 0.00291 0.00267 1.60658 A20 1.58810 0.00674 0.00000 0.03083 0.03166 1.61975 A21 2.05005 -0.00051 0.00000 -0.00691 -0.00725 2.04280 A22 2.14744 -0.00548 0.00000 -0.00877 -0.00927 2.13817 A23 2.08570 0.00600 0.00000 0.01579 0.01505 2.10075 A24 1.38979 0.00009 0.00000 -0.00693 -0.00685 1.38294 A25 2.19415 -0.01239 0.00000 -0.03308 -0.03427 2.15988 A26 2.04315 0.00580 0.00000 0.01469 0.01465 2.05780 A27 2.04315 0.00580 0.00000 0.01469 0.01465 2.05780 A28 1.58810 0.00674 0.00000 0.03083 0.03166 1.61975 A29 1.60391 -0.00118 0.00000 0.00291 0.00267 1.60658 A30 1.51945 0.00141 0.00000 0.01638 0.01624 1.53570 A31 2.08570 0.00600 0.00000 0.01579 0.01505 2.10075 A32 2.14744 -0.00548 0.00000 -0.00877 -0.00927 2.13817 A33 2.05005 -0.00051 0.00000 -0.00691 -0.00725 2.04280 A34 1.38979 0.00009 0.00000 -0.00693 -0.00685 1.38294 D1 1.16932 0.00179 0.00000 0.02133 0.02083 1.19015 D2 -1.97018 -0.00692 0.00000 -0.03879 -0.03923 -2.00941 D3 -0.41214 0.00238 0.00000 0.00923 0.00922 -0.40292 D4 3.05784 -0.00650 0.00000 -0.01909 -0.01848 3.03935 D5 -0.00156 0.00491 0.00000 0.03535 0.03553 0.03397 D6 -0.08162 -0.01538 0.00000 -0.08035 -0.08046 -0.16208 D7 -3.14102 -0.00397 0.00000 -0.02592 -0.02645 3.11572 D8 1.53704 -0.01265 0.00000 -0.05882 -0.05804 1.47900 D9 -1.52236 -0.00124 0.00000 -0.00438 -0.00403 -1.52639 D10 1.04165 -0.00026 0.00000 -0.00995 -0.01027 1.03139 D11 -1.00745 0.00018 0.00000 -0.00308 -0.00319 -1.01064 D12 -3.09420 -0.00610 0.00000 -0.02048 -0.02031 -3.11451 D13 -1.00745 0.00018 0.00000 -0.00308 -0.00319 -1.01064 D14 -3.05655 0.00063 0.00000 0.00379 0.00388 -3.05267 D15 1.13989 -0.00566 0.00000 -0.01362 -0.01324 1.12665 D16 -3.09420 -0.00610 0.00000 -0.02048 -0.02031 -3.11451 D17 1.13989 -0.00566 0.00000 -0.01362 -0.01324 1.12665 D18 -0.94686 -0.01194 0.00000 -0.03102 -0.03035 -0.97722 D19 0.98712 -0.00049 0.00000 -0.01845 -0.01845 0.96867 D20 0.08162 0.01538 0.00000 0.08035 0.08046 0.16208 D21 -3.05784 0.00650 0.00000 0.01909 0.01848 -3.03935 D22 -1.53704 0.01265 0.00000 0.05882 0.05804 -1.47900 D23 3.14102 0.00397 0.00000 0.02592 0.02645 -3.11572 D24 0.00156 -0.00491 0.00000 -0.03535 -0.03553 -0.03397 D25 1.52236 0.00124 0.00000 0.00438 0.00403 1.52639 D26 1.97018 0.00692 0.00000 0.03879 0.03923 2.00941 D27 -1.16932 -0.00179 0.00000 -0.02133 -0.02083 -1.19015 D28 0.41214 -0.00238 0.00000 -0.00923 -0.00922 0.40292 D29 0.94686 0.01194 0.00000 0.03102 0.03035 0.97722 D30 -1.13989 0.00566 0.00000 0.01362 0.01324 -1.12665 D31 3.09420 0.00610 0.00000 0.02048 0.02031 3.11451 D32 -1.13989 0.00566 0.00000 0.01362 0.01324 -1.12665 D33 3.05655 -0.00063 0.00000 -0.00379 -0.00388 3.05267 D34 1.00745 -0.00018 0.00000 0.00308 0.00319 1.01064 D35 3.09420 0.00610 0.00000 0.02048 0.02031 3.11451 D36 1.00745 -0.00018 0.00000 0.00308 0.00319 1.01064 D37 -1.04165 0.00026 0.00000 0.00995 0.01027 -1.03139 D38 -0.98712 0.00049 0.00000 0.01845 0.01845 -0.96867 D39 -0.41214 0.00238 0.00000 0.00923 0.00922 -0.40292 D40 1.16932 0.00179 0.00000 0.02133 0.02083 1.19015 D41 -1.97018 -0.00692 0.00000 -0.03879 -0.03923 -2.00941 D42 1.53704 -0.01265 0.00000 -0.05882 -0.05804 1.47900 D43 -1.52236 -0.00124 0.00000 -0.00438 -0.00403 -1.52639 D44 3.05784 -0.00650 0.00000 -0.01909 -0.01848 3.03935 D45 -0.00156 0.00491 0.00000 0.03535 0.03553 0.03397 D46 -0.08162 -0.01538 0.00000 -0.08035 -0.08046 -0.16208 D47 -3.14102 -0.00397 0.00000 -0.02592 -0.02645 3.11572 D48 -1.53704 0.01265 0.00000 0.05882 0.05804 -1.47900 D49 0.08162 0.01538 0.00000 0.08035 0.08046 0.16208 D50 -3.05784 0.00650 0.00000 0.01909 0.01848 -3.03935 D51 1.52236 0.00124 0.00000 0.00438 0.00403 1.52639 D52 3.14102 0.00397 0.00000 0.02592 0.02645 -3.11572 D53 0.00156 -0.00491 0.00000 -0.03535 -0.03553 -0.03397 D54 0.41214 -0.00238 0.00000 -0.00923 -0.00922 0.40292 D55 1.97018 0.00692 0.00000 0.03879 0.03923 2.00941 D56 -1.16932 -0.00179 0.00000 -0.02133 -0.02083 -1.19015 Item Value Threshold Converged? Maximum Force 0.080716 0.000450 NO RMS Force 0.016785 0.000300 NO Maximum Displacement 0.138045 0.001800 NO RMS Displacement 0.049707 0.001200 NO Predicted change in Energy=-4.558137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613243 0.919941 1.231021 2 1 0 -0.153542 1.181246 2.161485 3 1 0 -1.525750 0.357786 1.278673 4 6 0 -0.106614 1.339761 0.000000 5 6 0 -0.613243 0.919941 -1.231021 6 1 0 0.797980 1.921727 0.000000 7 1 0 -1.525750 0.357786 -1.278673 8 1 0 -0.153542 1.181246 -2.161485 9 6 0 0.613243 -0.919941 1.231021 10 1 0 0.153542 -1.181246 2.161485 11 1 0 1.525750 -0.357786 1.278673 12 6 0 0.106614 -1.339761 0.000000 13 6 0 0.613243 -0.919941 -1.231021 14 1 0 -0.797980 -1.921727 0.000000 15 1 0 1.525750 -0.357786 -1.278673 16 1 0 0.153542 -1.181246 -2.161485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070219 0.000000 3 H 1.072827 1.827676 0.000000 4 C 1.395828 2.167798 2.147843 0.000000 5 C 2.462042 3.433468 2.728965 1.395828 0.000000 6 H 2.123803 2.475020 3.079064 1.075627 2.123803 7 H 2.728965 3.794170 2.557346 2.147843 1.072827 8 H 3.433468 4.322970 3.794170 2.167798 1.070219 9 C 2.211207 2.422542 2.492017 2.672052 3.309243 10 H 2.422542 2.382366 2.442948 3.330942 4.063502 11 H 2.492017 2.442948 3.134277 2.679791 3.536445 12 C 2.672052 3.330942 2.679791 2.687994 2.672052 13 C 3.309243 4.063502 3.536445 2.672052 2.211207 14 H 3.102357 3.836112 2.713085 3.333961 3.102357 15 H 3.536445 4.125934 4.045208 2.679791 2.492017 16 H 4.063502 4.935964 4.125934 3.330942 2.422542 6 7 8 9 10 6 H 0.000000 7 H 3.079064 0.000000 8 H 2.475020 1.827676 0.000000 9 C 3.102357 3.536445 4.063502 0.000000 10 H 3.836112 4.125934 4.935964 1.070219 0.000000 11 H 2.713085 4.045208 4.125934 1.072827 1.827676 12 C 3.333961 2.679791 3.330942 1.395828 2.167798 13 C 3.102357 2.492017 2.422542 2.462042 3.433468 14 H 4.161637 2.713085 3.836112 2.123803 2.475020 15 H 2.713085 3.134277 2.442948 2.728965 3.794170 16 H 3.836112 2.442948 2.382366 3.433468 4.322970 11 12 13 14 15 11 H 0.000000 12 C 2.147843 0.000000 13 C 2.728965 1.395828 0.000000 14 H 3.079064 1.075627 2.123803 0.000000 15 H 2.557346 2.147843 1.072827 3.079064 0.000000 16 H 3.794170 2.167798 1.070219 2.475020 1.827676 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305078 1.062679 1.231021 2 1 0 0.212249 1.172121 2.161485 3 1 0 -1.345166 0.804021 1.278673 4 6 0 0.305078 1.308914 0.000000 5 6 0 -0.305078 1.062679 -1.231021 6 1 0 1.343640 1.588848 0.000000 7 1 0 -1.345166 0.804021 -1.278673 8 1 0 0.212249 1.172121 -2.161485 9 6 0 0.305078 -1.062679 1.231021 10 1 0 -0.212249 -1.172121 2.161485 11 1 0 1.345166 -0.804021 1.278673 12 6 0 -0.305078 -1.308914 0.000000 13 6 0 0.305078 -1.062679 -1.231021 14 1 0 -1.343640 -1.588848 0.000000 15 1 0 1.345166 -0.804021 -1.278673 16 1 0 -0.212249 -1.172121 -2.161485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3678802 3.9991023 2.4414413 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7501912562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.79D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "C:\G09W\Scratch\New folder\optimization chiar method b attempt 9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000166 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.586672116 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 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 0.027852834 -0.019131789 -0.027495127 2 1 -0.005342644 0.012199204 0.000152839 3 1 -0.004108815 0.008534715 0.001427502 4 6 -0.033586692 0.033155117 0.000000000 5 6 0.027852834 -0.019131789 0.027495127 6 1 -0.000236848 0.000113167 0.000000000 7 1 -0.004108815 0.008534715 -0.001427502 8 1 -0.005342644 0.012199204 -0.000152839 9 6 -0.027852834 0.019131789 -0.027495127 10 1 0.005342644 -0.012199204 0.000152839 11 1 0.004108815 -0.008534715 0.001427502 12 6 0.033586692 -0.033155117 0.000000000 13 6 -0.027852834 0.019131789 0.027495127 14 1 0.000236848 -0.000113167 0.000000000 15 1 0.004108815 -0.008534715 -0.001427502 16 1 0.005342644 -0.012199204 -0.000152839 ------------------------------------------------------------------- Cartesian Forces: Max 0.033586692 RMS 0.016534397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023990281 RMS 0.006173850 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07379 -0.00203 0.00676 0.00770 0.01308 Eigenvalues --- 0.01373 0.01388 0.01601 0.01669 0.02276 Eigenvalues --- 0.02843 0.02907 0.03413 0.03502 0.04537 Eigenvalues --- 0.04930 0.05162 0.05683 0.05742 0.05910 Eigenvalues --- 0.06308 0.06345 0.08478 0.09045 0.12285 Eigenvalues --- 0.12633 0.13643 0.13804 0.19483 0.26133 Eigenvalues --- 0.30906 0.35607 0.35664 0.36437 0.36983 Eigenvalues --- 0.38913 0.39338 0.39691 0.39815 0.39915 Eigenvalues --- 0.39951 0.41371 Eigenvectors required to have negative eigenvalues: R10 R4 R14 R3 R15 1 0.41501 -0.41501 0.20666 0.20666 -0.20666 R6 D21 D50 D4 D44 1 -0.20666 0.16548 0.16548 0.16548 0.16548 RFO step: Lambda0=0.000000000D+00 Lambda=-3.35550517D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.03330371 RMS(Int)= 0.00217285 Iteration 2 RMS(Cart)= 0.00160716 RMS(Int)= 0.00158706 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00158706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00158706 ClnCor: largest displacement from symmetrization is 3.84D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02242 -0.00153 0.00000 0.00004 0.00020 2.02262 R2 2.02735 -0.00091 0.00000 -0.00174 -0.00174 2.02561 R3 2.63773 -0.02399 0.00000 -0.01358 -0.01358 2.62415 R4 4.17858 0.00569 0.00000 -0.10375 -0.10256 4.07602 R5 4.50202 0.01015 0.00000 0.10962 0.10842 4.61044 R6 2.63773 -0.02399 0.00000 -0.01358 -0.01358 2.62415 R7 2.03264 -0.00014 0.00000 -0.00121 -0.00121 2.03143 R8 2.02735 -0.00091 0.00000 -0.00174 -0.00174 2.02561 R9 2.02242 -0.00153 0.00000 0.00004 0.00020 2.02262 R10 4.17858 0.00569 0.00000 -0.10375 -0.10256 4.07602 R11 4.50202 0.01015 0.00000 0.10962 0.10842 4.61044 R12 2.02242 -0.00153 0.00000 0.00004 0.00020 2.02262 R13 2.02735 -0.00091 0.00000 -0.00174 -0.00174 2.02561 R14 2.63773 -0.02399 0.00000 -0.01358 -0.01358 2.62415 R15 2.63773 -0.02399 0.00000 -0.01358 -0.01358 2.62415 R16 2.03264 -0.00014 0.00000 -0.00121 -0.00121 2.03143 R17 2.02735 -0.00091 0.00000 -0.00174 -0.00174 2.02561 R18 2.02242 -0.00153 0.00000 0.00004 0.00020 2.02262 A1 2.04280 -0.00095 0.00000 -0.00465 -0.00743 2.03537 A2 2.13817 -0.00210 0.00000 -0.00603 -0.01048 2.12769 A3 1.53570 0.00179 0.00000 0.06032 0.06007 1.59577 A4 2.10075 0.00266 0.00000 0.00270 -0.00117 2.09958 A5 1.60658 -0.00031 0.00000 0.01732 0.01705 1.62363 A6 1.61975 0.00492 0.00000 0.05813 0.06011 1.67986 A7 1.38294 -0.00050 0.00000 -0.04123 -0.04097 1.34197 A8 2.15988 -0.00622 0.00000 -0.04241 -0.04594 2.11393 A9 2.05780 0.00265 0.00000 0.01612 0.01617 2.07397 A10 2.05780 0.00265 0.00000 0.01612 0.01617 2.07397 A11 2.10075 0.00266 0.00000 0.00270 -0.00117 2.09958 A12 2.13817 -0.00210 0.00000 -0.00603 -0.01048 2.12769 A13 1.61975 0.00492 0.00000 0.05813 0.06011 1.67986 A14 2.04280 -0.00095 0.00000 -0.00465 -0.00743 2.03537 A15 1.60658 -0.00031 0.00000 0.01732 0.01705 1.62363 A16 1.53570 0.00179 0.00000 0.06032 0.06007 1.59577 A17 1.38294 -0.00050 0.00000 -0.04123 -0.04097 1.34197 A18 1.53570 0.00179 0.00000 0.06032 0.06007 1.59577 A19 1.60658 -0.00031 0.00000 0.01732 0.01705 1.62363 A20 1.61975 0.00492 0.00000 0.05813 0.06011 1.67986 A21 2.04280 -0.00095 0.00000 -0.00465 -0.00743 2.03537 A22 2.13817 -0.00210 0.00000 -0.00603 -0.01048 2.12769 A23 2.10075 0.00266 0.00000 0.00270 -0.00117 2.09958 A24 1.38294 -0.00050 0.00000 -0.04123 -0.04097 1.34197 A25 2.15988 -0.00622 0.00000 -0.04241 -0.04594 2.11393 A26 2.05780 0.00265 0.00000 0.01612 0.01617 2.07397 A27 2.05780 0.00265 0.00000 0.01612 0.01617 2.07397 A28 1.61975 0.00492 0.00000 0.05813 0.06011 1.67986 A29 1.60658 -0.00031 0.00000 0.01732 0.01705 1.62363 A30 1.53570 0.00179 0.00000 0.06032 0.06007 1.59577 A31 2.10075 0.00266 0.00000 0.00270 -0.00117 2.09958 A32 2.13817 -0.00210 0.00000 -0.00603 -0.01048 2.12769 A33 2.04280 -0.00095 0.00000 -0.00465 -0.00743 2.03537 A34 1.38294 -0.00050 0.00000 -0.04123 -0.04097 1.34197 D1 1.19015 0.00210 0.00000 0.06229 0.06179 1.25194 D2 -2.00941 -0.00548 0.00000 -0.09542 -0.09622 -2.10563 D3 -0.40292 0.00152 0.00000 0.01198 0.01240 -0.39052 D4 3.03935 -0.00341 0.00000 0.00354 0.00491 3.04426 D5 0.03397 0.00435 0.00000 0.09137 0.09167 0.12564 D6 -0.16208 -0.01135 0.00000 -0.15951 -0.15901 -0.32109 D7 3.11572 -0.00359 0.00000 -0.07168 -0.07225 3.04347 D8 1.47900 -0.00857 0.00000 -0.10479 -0.10345 1.37555 D9 -1.52639 -0.00081 0.00000 -0.01696 -0.01669 -1.54308 D10 1.03139 -0.00118 0.00000 -0.02295 -0.02417 1.00722 D11 -1.01064 -0.00027 0.00000 -0.01928 -0.01984 -1.03048 D12 -3.11451 -0.00326 0.00000 -0.02744 -0.02661 -3.14112 D13 -1.01064 -0.00027 0.00000 -0.01928 -0.01984 -1.03048 D14 -3.05267 0.00064 0.00000 -0.01560 -0.01552 -3.06819 D15 1.12665 -0.00236 0.00000 -0.02376 -0.02229 1.10436 D16 -3.11451 -0.00326 0.00000 -0.02744 -0.02661 -3.14112 D17 1.12665 -0.00236 0.00000 -0.02376 -0.02229 1.10436 D18 -0.97722 -0.00535 0.00000 -0.03193 -0.02906 -1.00627 D19 0.96867 -0.00186 0.00000 -0.06257 -0.06207 0.90660 D20 0.16208 0.01135 0.00000 0.15951 0.15901 0.32109 D21 -3.03935 0.00341 0.00000 -0.00354 -0.00491 -3.04426 D22 -1.47900 0.00857 0.00000 0.10479 0.10345 -1.37555 D23 -3.11572 0.00359 0.00000 0.07168 0.07225 -3.04347 D24 -0.03397 -0.00435 0.00000 -0.09137 -0.09167 -0.12564 D25 1.52639 0.00081 0.00000 0.01696 0.01669 1.54308 D26 2.00941 0.00548 0.00000 0.09542 0.09622 2.10563 D27 -1.19015 -0.00210 0.00000 -0.06229 -0.06179 -1.25194 D28 0.40292 -0.00152 0.00000 -0.01198 -0.01240 0.39052 D29 0.97722 0.00535 0.00000 0.03193 0.02906 1.00627 D30 -1.12665 0.00236 0.00000 0.02376 0.02229 -1.10436 D31 3.11451 0.00326 0.00000 0.02744 0.02661 3.14112 D32 -1.12665 0.00236 0.00000 0.02376 0.02229 -1.10436 D33 3.05267 -0.00064 0.00000 0.01560 0.01552 3.06819 D34 1.01064 0.00027 0.00000 0.01928 0.01984 1.03048 D35 3.11451 0.00326 0.00000 0.02744 0.02661 3.14112 D36 1.01064 0.00027 0.00000 0.01928 0.01984 1.03048 D37 -1.03139 0.00118 0.00000 0.02295 0.02417 -1.00722 D38 -0.96867 0.00186 0.00000 0.06257 0.06207 -0.90660 D39 -0.40292 0.00152 0.00000 0.01198 0.01240 -0.39052 D40 1.19015 0.00210 0.00000 0.06229 0.06179 1.25194 D41 -2.00941 -0.00548 0.00000 -0.09542 -0.09622 -2.10563 D42 1.47900 -0.00857 0.00000 -0.10479 -0.10345 1.37555 D43 -1.52639 -0.00081 0.00000 -0.01696 -0.01669 -1.54308 D44 3.03935 -0.00341 0.00000 0.00354 0.00491 3.04426 D45 0.03397 0.00435 0.00000 0.09137 0.09167 0.12564 D46 -0.16208 -0.01135 0.00000 -0.15951 -0.15901 -0.32109 D47 3.11572 -0.00359 0.00000 -0.07168 -0.07225 3.04347 D48 -1.47900 0.00857 0.00000 0.10479 0.10345 -1.37555 D49 0.16208 0.01135 0.00000 0.15951 0.15901 0.32109 D50 -3.03935 0.00341 0.00000 -0.00354 -0.00491 -3.04426 D51 1.52639 0.00081 0.00000 0.01696 0.01669 1.54308 D52 -3.11572 0.00359 0.00000 0.07168 0.07225 -3.04347 D53 -0.03397 -0.00435 0.00000 -0.09137 -0.09167 -0.12564 D54 0.40292 -0.00152 0.00000 -0.01198 -0.01240 0.39052 D55 2.00941 0.00548 0.00000 0.09542 0.09622 2.10563 D56 -1.19015 -0.00210 0.00000 -0.06229 -0.06179 -1.25194 Item Value Threshold Converged? Maximum Force 0.023990 0.000450 NO RMS Force 0.006174 0.000300 NO Maximum Displacement 0.150173 0.001800 NO RMS Displacement 0.034047 0.001200 NO Predicted change in Energy=-2.075759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583455 0.907013 1.209325 2 1 0 -0.163635 1.208846 2.146474 3 1 0 -1.513710 0.375912 1.248603 4 6 0 -0.105453 1.394222 0.000000 5 6 0 -0.583455 0.907013 -1.209325 6 1 0 0.781778 2.001195 0.000000 7 1 0 -1.513710 0.375912 -1.248603 8 1 0 -0.163635 1.208846 -2.146474 9 6 0 0.583455 -0.907013 1.209325 10 1 0 0.163635 -1.208846 2.146474 11 1 0 1.513710 -0.375912 1.248603 12 6 0 0.105453 -1.394222 0.000000 13 6 0 0.583455 -0.907013 -1.209325 14 1 0 -0.781778 -2.001195 0.000000 15 1 0 1.513710 -0.375912 -1.248603 16 1 0 0.163635 -1.208846 -2.146474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070327 0.000000 3 H 1.071907 1.822814 0.000000 4 C 1.388642 2.155249 2.139896 0.000000 5 C 2.418651 3.395400 2.681204 1.388642 0.000000 6 H 2.126867 2.475676 3.077307 1.074986 2.126867 7 H 2.681204 3.747403 2.497206 2.139896 1.071907 8 H 3.395400 4.292948 3.747403 2.155249 1.070327 9 C 2.156935 2.431717 2.458769 2.689377 3.240716 10 H 2.431717 2.439741 2.476109 3.384630 4.036879 11 H 2.458769 2.476109 3.119378 2.704455 3.476408 12 C 2.689377 3.384630 2.704455 2.796410 2.689377 13 C 3.240716 4.036879 3.476408 2.689377 2.156935 14 H 3.155863 3.910730 2.783051 3.462120 3.155863 15 H 3.476408 4.105057 3.995817 2.704455 2.458769 16 H 4.036879 4.937787 4.105057 3.384630 2.431717 6 7 8 9 10 6 H 0.000000 7 H 3.077307 0.000000 8 H 2.475676 1.822814 0.000000 9 C 3.155863 3.476408 4.036879 0.000000 10 H 3.910730 4.105057 4.937787 1.070327 0.000000 11 H 2.783051 3.995817 4.105057 1.071907 1.822814 12 C 3.462120 2.704455 3.384630 1.388642 2.155249 13 C 3.155863 2.458769 2.431717 2.418651 3.395400 14 H 4.296956 2.783051 3.910730 2.126867 2.475676 15 H 2.783051 3.119378 2.476109 2.681204 3.747403 16 H 3.910730 2.476109 2.439741 3.395400 4.292948 11 12 13 14 15 11 H 0.000000 12 C 2.139896 0.000000 13 C 2.681204 1.388642 0.000000 14 H 3.077307 1.074986 2.126867 0.000000 15 H 2.497206 2.139896 1.071907 3.077307 0.000000 16 H 3.747403 2.155249 1.070327 2.475676 1.822814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.078468 1.209325 2 1 0 0.516370 1.105191 2.146474 3 1 0 -1.069691 1.135073 1.248603 4 6 0 0.665592 1.229620 0.000000 5 6 0 0.000000 1.078468 -1.209325 6 1 0 1.740145 1.260100 0.000000 7 1 0 -1.069691 1.135073 -1.248603 8 1 0 0.516370 1.105191 -2.146474 9 6 0 0.000000 -1.078468 1.209325 10 1 0 -0.516370 -1.105191 2.146474 11 1 0 1.069691 -1.135073 1.248603 12 6 0 -0.665592 -1.229620 0.000000 13 6 0 0.000000 -1.078468 -1.209325 14 1 0 -1.740145 -1.260100 0.000000 15 1 0 1.069691 -1.135073 -1.248603 16 1 0 -0.516370 -1.105191 -2.146474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5019758 3.9526709 2.4567041 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5743945198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.01D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "C:\G09W\Scratch\New folder\optimization chiar method b attempt 9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990944 0.000000 0.000000 0.134273 Ang= 15.43 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.604979122 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 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 0.021585318 -0.013301614 -0.013395338 2 1 -0.004568367 0.009183750 0.001110116 3 1 -0.003173798 0.006058014 0.001145267 4 6 -0.023343315 0.014782946 0.000000000 5 6 0.021585318 -0.013301614 0.013395338 6 1 -0.000252376 0.000073296 0.000000000 7 1 -0.003173798 0.006058014 -0.001145267 8 1 -0.004568367 0.009183750 -0.001110116 9 6 -0.021585318 0.013301614 -0.013395338 10 1 0.004568367 -0.009183750 0.001110116 11 1 0.003173798 -0.006058014 0.001145267 12 6 0.023343315 -0.014782946 0.000000000 13 6 -0.021585318 0.013301614 0.013395338 14 1 0.000252376 -0.000073296 0.000000000 15 1 0.003173798 -0.006058014 -0.001145267 16 1 0.004568367 -0.009183750 -0.001110116 ------------------------------------------------------------------- Cartesian Forces: Max 0.023343315 RMS 0.010640251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011156346 RMS 0.003184434 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07363 0.00675 0.00757 0.01031 0.01307 Eigenvalues --- 0.01372 0.01386 0.01593 0.01667 0.02265 Eigenvalues --- 0.02834 0.02898 0.03399 0.03488 0.04536 Eigenvalues --- 0.04892 0.05140 0.05648 0.05686 0.05833 Eigenvalues --- 0.06247 0.06299 0.08473 0.08998 0.12520 Eigenvalues --- 0.12751 0.13540 0.13663 0.19387 0.26072 Eigenvalues --- 0.30887 0.35596 0.35654 0.36370 0.36950 Eigenvalues --- 0.38917 0.39334 0.39689 0.39814 0.39915 Eigenvalues --- 0.39950 0.41373 Eigenvectors required to have negative eigenvalues: R10 R4 R14 R3 R15 1 -0.42091 0.42091 -0.20686 -0.20686 0.20686 R6 D50 D21 D4 D44 1 0.20686 -0.16381 -0.16381 -0.16381 -0.16381 RFO step: Lambda0=0.000000000D+00 Lambda=-1.63295057D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.02429445 RMS(Int)= 0.00142152 Iteration 2 RMS(Cart)= 0.00101573 RMS(Int)= 0.00114813 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00114813 ClnCor: largest displacement from symmetrization is 8.75D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02262 0.00002 0.00000 0.00217 0.00229 2.02492 R2 2.02561 -0.00021 0.00000 0.00034 0.00034 2.02595 R3 2.62415 -0.01116 0.00000 -0.00760 -0.00760 2.61655 R4 4.07602 0.00117 0.00000 -0.09239 -0.09207 3.98394 R5 4.61044 0.00649 0.00000 0.13392 0.13355 4.74399 R6 2.62415 -0.01116 0.00000 -0.00760 -0.00760 2.61655 R7 2.03143 -0.00017 0.00000 0.00001 0.00001 2.03144 R8 2.02561 -0.00021 0.00000 0.00034 0.00034 2.02595 R9 2.02262 0.00002 0.00000 0.00217 0.00229 2.02492 R10 4.07602 0.00117 0.00000 -0.09239 -0.09207 3.98394 R11 4.61044 0.00649 0.00000 0.13392 0.13355 4.74399 R12 2.02262 0.00002 0.00000 0.00217 0.00229 2.02492 R13 2.02561 -0.00021 0.00000 0.00034 0.00034 2.02595 R14 2.62415 -0.01116 0.00000 -0.00760 -0.00760 2.61655 R15 2.62415 -0.01116 0.00000 -0.00760 -0.00760 2.61655 R16 2.03143 -0.00017 0.00000 0.00001 0.00001 2.03144 R17 2.02561 -0.00021 0.00000 0.00034 0.00034 2.02595 R18 2.02262 0.00002 0.00000 0.00217 0.00229 2.02492 A1 2.03537 -0.00083 0.00000 -0.01161 -0.01441 2.02096 A2 2.12769 -0.00045 0.00000 -0.00755 -0.01128 2.11641 A3 1.59577 0.00171 0.00000 0.06092 0.06114 1.65691 A4 2.09958 0.00019 0.00000 -0.00834 -0.01115 2.08843 A5 1.62363 0.00040 0.00000 0.02086 0.02118 1.64481 A6 1.67986 0.00285 0.00000 0.04443 0.04470 1.72456 A7 1.34197 -0.00089 0.00000 -0.04764 -0.04774 1.29423 A8 2.11393 -0.00198 0.00000 -0.01318 -0.01503 2.09891 A9 2.07397 0.00058 0.00000 0.00069 0.00077 2.07473 A10 2.07397 0.00058 0.00000 0.00069 0.00077 2.07473 A11 2.09958 0.00019 0.00000 -0.00834 -0.01115 2.08843 A12 2.12769 -0.00045 0.00000 -0.00755 -0.01128 2.11641 A13 1.67986 0.00285 0.00000 0.04443 0.04470 1.72456 A14 2.03537 -0.00083 0.00000 -0.01161 -0.01441 2.02096 A15 1.62363 0.00040 0.00000 0.02086 0.02118 1.64481 A16 1.59577 0.00171 0.00000 0.06092 0.06114 1.65691 A17 1.34197 -0.00089 0.00000 -0.04764 -0.04774 1.29423 A18 1.59577 0.00171 0.00000 0.06092 0.06114 1.65691 A19 1.62363 0.00040 0.00000 0.02086 0.02118 1.64481 A20 1.67986 0.00285 0.00000 0.04443 0.04470 1.72456 A21 2.03537 -0.00083 0.00000 -0.01161 -0.01441 2.02096 A22 2.12769 -0.00045 0.00000 -0.00755 -0.01128 2.11641 A23 2.09958 0.00019 0.00000 -0.00834 -0.01115 2.08843 A24 1.34197 -0.00089 0.00000 -0.04764 -0.04774 1.29423 A25 2.11393 -0.00198 0.00000 -0.01318 -0.01503 2.09891 A26 2.07397 0.00058 0.00000 0.00069 0.00077 2.07473 A27 2.07397 0.00058 0.00000 0.00069 0.00077 2.07473 A28 1.67986 0.00285 0.00000 0.04443 0.04470 1.72456 A29 1.62363 0.00040 0.00000 0.02086 0.02118 1.64481 A30 1.59577 0.00171 0.00000 0.06092 0.06114 1.65691 A31 2.09958 0.00019 0.00000 -0.00834 -0.01115 2.08843 A32 2.12769 -0.00045 0.00000 -0.00755 -0.01128 2.11641 A33 2.03537 -0.00083 0.00000 -0.01161 -0.01441 2.02096 A34 1.34197 -0.00089 0.00000 -0.04764 -0.04774 1.29423 D1 1.25194 0.00204 0.00000 0.06279 0.06237 1.31431 D2 -2.10563 -0.00362 0.00000 -0.08085 -0.08051 -2.18613 D3 -0.39052 0.00078 0.00000 0.00941 0.00957 -0.38095 D4 3.04426 -0.00099 0.00000 0.02134 0.02128 3.06554 D5 0.12564 0.00321 0.00000 0.08202 0.08176 0.20740 D6 -0.32109 -0.00697 0.00000 -0.12787 -0.12740 -0.44849 D7 3.04347 -0.00278 0.00000 -0.06719 -0.06692 2.97656 D8 1.37555 -0.00475 0.00000 -0.07816 -0.07798 1.29756 D9 -1.54308 -0.00056 0.00000 -0.01748 -0.01750 -1.56058 D10 1.00722 -0.00105 0.00000 -0.00706 -0.00794 0.99928 D11 -1.03048 -0.00036 0.00000 -0.00093 -0.00146 -1.03194 D12 -3.14112 -0.00097 0.00000 -0.00145 -0.00100 3.14107 D13 -1.03048 -0.00036 0.00000 -0.00093 -0.00146 -1.03194 D14 -3.06819 0.00033 0.00000 0.00520 0.00502 -3.06317 D15 1.10436 -0.00028 0.00000 0.00468 0.00548 1.10985 D16 -3.14112 -0.00097 0.00000 -0.00145 -0.00100 3.14107 D17 1.10436 -0.00028 0.00000 0.00468 0.00548 1.10985 D18 -1.00627 -0.00090 0.00000 0.00416 0.00595 -1.00033 D19 0.90660 -0.00186 0.00000 -0.04730 -0.04699 0.85961 D20 0.32109 0.00697 0.00000 0.12787 0.12740 0.44849 D21 -3.04426 0.00099 0.00000 -0.02134 -0.02128 -3.06554 D22 -1.37555 0.00475 0.00000 0.07816 0.07798 -1.29756 D23 -3.04347 0.00278 0.00000 0.06719 0.06692 -2.97656 D24 -0.12564 -0.00321 0.00000 -0.08202 -0.08176 -0.20740 D25 1.54308 0.00056 0.00000 0.01748 0.01750 1.56058 D26 2.10563 0.00362 0.00000 0.08085 0.08051 2.18613 D27 -1.25194 -0.00204 0.00000 -0.06279 -0.06237 -1.31431 D28 0.39052 -0.00078 0.00000 -0.00941 -0.00957 0.38095 D29 1.00627 0.00090 0.00000 -0.00416 -0.00595 1.00033 D30 -1.10436 0.00028 0.00000 -0.00468 -0.00548 -1.10985 D31 3.14112 0.00097 0.00000 0.00145 0.00100 -3.14107 D32 -1.10436 0.00028 0.00000 -0.00468 -0.00548 -1.10985 D33 3.06819 -0.00033 0.00000 -0.00520 -0.00502 3.06317 D34 1.03048 0.00036 0.00000 0.00093 0.00146 1.03194 D35 3.14112 0.00097 0.00000 0.00145 0.00100 -3.14107 D36 1.03048 0.00036 0.00000 0.00093 0.00146 1.03194 D37 -1.00722 0.00105 0.00000 0.00706 0.00794 -0.99928 D38 -0.90660 0.00186 0.00000 0.04730 0.04699 -0.85961 D39 -0.39052 0.00078 0.00000 0.00941 0.00957 -0.38095 D40 1.25194 0.00204 0.00000 0.06279 0.06237 1.31431 D41 -2.10563 -0.00362 0.00000 -0.08085 -0.08051 -2.18613 D42 1.37555 -0.00475 0.00000 -0.07816 -0.07798 1.29756 D43 -1.54308 -0.00056 0.00000 -0.01748 -0.01750 -1.56058 D44 3.04426 -0.00099 0.00000 0.02134 0.02128 3.06554 D45 0.12564 0.00321 0.00000 0.08202 0.08176 0.20740 D46 -0.32109 -0.00697 0.00000 -0.12787 -0.12740 -0.44849 D47 3.04347 -0.00278 0.00000 -0.06719 -0.06692 2.97656 D48 -1.37555 0.00475 0.00000 0.07816 0.07798 -1.29756 D49 0.32109 0.00697 0.00000 0.12787 0.12740 0.44849 D50 -3.04426 0.00099 0.00000 -0.02134 -0.02128 -3.06554 D51 1.54308 0.00056 0.00000 0.01748 0.01750 1.56058 D52 -3.04347 0.00278 0.00000 0.06719 0.06692 -2.97656 D53 -0.12564 -0.00321 0.00000 -0.08202 -0.08176 -0.20740 D54 0.39052 -0.00078 0.00000 -0.00941 -0.00957 0.38095 D55 2.10563 0.00362 0.00000 0.08085 0.08051 2.18613 D56 -1.25194 -0.00204 0.00000 -0.06279 -0.06237 -1.31431 Item Value Threshold Converged? Maximum Force 0.011156 0.000450 NO RMS Force 0.003184 0.000300 NO Maximum Displacement 0.089671 0.001800 NO RMS Displacement 0.024431 0.001200 NO Predicted change in Energy=-9.771448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557811 0.894420 1.200675 2 1 0 -0.172581 1.243286 2.137739 3 1 0 -1.506248 0.396348 1.242590 4 6 0 -0.113250 1.421599 0.000000 5 6 0 -0.557811 0.894420 -1.200675 6 1 0 0.759915 2.048647 0.000000 7 1 0 -1.506248 0.396348 -1.242590 8 1 0 -0.172581 1.243286 -2.137739 9 6 0 0.557811 -0.894420 1.200675 10 1 0 0.172581 -1.243286 2.137739 11 1 0 1.506248 -0.396348 1.242590 12 6 0 0.113250 -1.421599 0.000000 13 6 0 0.557811 -0.894420 -1.200675 14 1 0 -0.759915 -2.048647 0.000000 15 1 0 1.506248 -0.396348 -1.242590 16 1 0 0.172581 -1.243286 -2.137739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071540 0.000000 3 H 1.072085 1.815837 0.000000 4 C 1.384620 2.145983 2.129698 0.000000 5 C 2.401351 3.378627 2.667800 1.384620 0.000000 6 H 2.123738 2.467404 3.067510 1.074991 2.123738 7 H 2.667800 3.731299 2.485180 2.129698 1.072085 8 H 3.378627 4.275478 3.731299 2.145983 1.071540 9 C 2.108213 2.445679 2.434785 2.693675 3.195473 10 H 2.445679 2.510413 2.511605 3.428299 4.030914 11 H 2.434785 2.511605 3.115044 2.733447 3.449053 12 C 2.693675 3.428299 2.733447 2.852205 2.693675 13 C 3.195473 4.030914 3.449053 2.693675 2.108213 14 H 3.184982 3.968842 2.842366 3.529983 3.184982 15 H 3.449053 4.115032 3.984924 2.733447 2.434785 16 H 4.030914 4.958012 4.115032 3.428299 2.445679 6 7 8 9 10 6 H 0.000000 7 H 3.067510 0.000000 8 H 2.467404 1.815837 0.000000 9 C 3.184982 3.449053 4.030914 0.000000 10 H 3.968842 4.115032 4.958012 1.071540 0.000000 11 H 2.842366 3.984924 4.115032 1.072085 1.815837 12 C 3.529983 2.733447 3.428299 1.384620 2.145983 13 C 3.184982 2.434785 2.445679 2.401351 3.378627 14 H 4.370091 2.842366 3.968842 2.123738 2.467404 15 H 2.842366 3.115044 2.511605 2.667800 3.731299 16 H 3.968842 2.511605 2.510413 3.378627 4.275478 11 12 13 14 15 11 H 0.000000 12 C 2.129698 0.000000 13 C 2.667800 1.384620 0.000000 14 H 3.067510 1.074991 2.123738 0.000000 15 H 2.485180 2.129698 1.072085 3.067510 0.000000 16 H 3.731299 2.145983 1.071540 2.467404 1.815837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.054106 1.200675 2 1 0 0.511484 1.146267 2.137739 3 1 0 -1.068328 1.133380 1.242590 4 6 0 0.656186 1.266171 0.000000 5 6 0 0.000000 1.054106 -1.200675 6 1 0 1.728896 1.336167 0.000000 7 1 0 -1.068328 1.133380 -1.242590 8 1 0 0.511484 1.146267 -2.137739 9 6 0 0.000000 -1.054106 1.200675 10 1 0 -0.511484 -1.146267 2.137739 11 1 0 1.068328 -1.133380 1.242590 12 6 0 -0.656186 -1.266171 0.000000 13 6 0 0.000000 -1.054106 -1.200675 14 1 0 -1.728896 -1.336167 0.000000 15 1 0 1.068328 -1.133380 -1.242590 16 1 0 -0.511484 -1.146267 -2.137739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5776100 3.9513708 2.4630124 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1820703299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.05D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "C:\G09W\Scratch\New folder\optimization chiar method b attempt 9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005438 Ang= -0.62 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614317989 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 0.012442003 -0.009168508 -0.004416340 2 1 -0.002869396 0.005925659 0.000940106 3 1 -0.002084874 0.003417601 0.001154136 4 6 -0.011434211 0.007292979 0.000000000 5 6 0.012442003 -0.009168508 0.004416340 6 1 -0.000026860 0.000128192 0.000000000 7 1 -0.002084874 0.003417601 -0.001154136 8 1 -0.002869396 0.005925659 -0.000940106 9 6 -0.012442003 0.009168508 -0.004416340 10 1 0.002869396 -0.005925659 0.000940106 11 1 0.002084874 -0.003417601 0.001154136 12 6 0.011434211 -0.007292979 0.000000000 13 6 -0.012442003 0.009168508 0.004416340 14 1 0.000026860 -0.000128192 0.000000000 15 1 0.002084874 -0.003417601 -0.001154136 16 1 0.002869396 -0.005925659 -0.000940106 ------------------------------------------------------------------- Cartesian Forces: Max 0.012442003 RMS 0.005858977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003662048 RMS 0.001355379 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07328 0.00674 0.00733 0.01305 0.01345 Eigenvalues --- 0.01370 0.01383 0.01579 0.01670 0.02243 Eigenvalues --- 0.02816 0.02882 0.03375 0.03462 0.04507 Eigenvalues --- 0.04822 0.05087 0.05580 0.05593 0.05729 Eigenvalues --- 0.06149 0.06221 0.08430 0.08921 0.12381 Eigenvalues --- 0.12692 0.13404 0.13494 0.19277 0.25997 Eigenvalues --- 0.30865 0.35576 0.35640 0.36207 0.36795 Eigenvalues --- 0.38927 0.39331 0.39687 0.39813 0.39914 Eigenvalues --- 0.39950 0.41540 Eigenvectors required to have negative eigenvalues: R10 R4 R14 R3 R15 1 -0.42644 0.42644 -0.20757 -0.20757 0.20757 R6 D50 D21 D4 D44 1 0.20757 -0.16107 -0.16107 -0.16107 -0.16107 RFO step: Lambda0=0.000000000D+00 Lambda=-7.44080969D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.02036984 RMS(Int)= 0.00120343 Iteration 2 RMS(Cart)= 0.00086585 RMS(Int)= 0.00090095 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00090095 ClnCor: largest displacement from symmetrization is 6.75D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02492 0.00056 0.00000 0.00350 0.00356 2.02848 R2 2.02595 0.00030 0.00000 0.00166 0.00166 2.02760 R3 2.61655 -0.00244 0.00000 0.00573 0.00573 2.62228 R4 3.98394 -0.00081 0.00000 -0.09418 -0.09432 3.88962 R5 4.74399 0.00366 0.00000 0.13703 0.13709 4.88108 R6 2.61655 -0.00244 0.00000 0.00573 0.00573 2.62228 R7 2.03144 0.00005 0.00000 0.00072 0.00072 2.03216 R8 2.02595 0.00030 0.00000 0.00166 0.00166 2.02760 R9 2.02492 0.00056 0.00000 0.00350 0.00356 2.02848 R10 3.98394 -0.00081 0.00000 -0.09418 -0.09432 3.88962 R11 4.74399 0.00366 0.00000 0.13703 0.13709 4.88108 R12 2.02492 0.00056 0.00000 0.00350 0.00356 2.02848 R13 2.02595 0.00030 0.00000 0.00166 0.00166 2.02760 R14 2.61655 -0.00244 0.00000 0.00573 0.00573 2.62228 R15 2.61655 -0.00244 0.00000 0.00573 0.00573 2.62228 R16 2.03144 0.00005 0.00000 0.00072 0.00072 2.03216 R17 2.02595 0.00030 0.00000 0.00166 0.00166 2.02760 R18 2.02492 0.00056 0.00000 0.00350 0.00356 2.02848 A1 2.02096 -0.00071 0.00000 -0.01612 -0.01854 2.00242 A2 2.11641 -0.00012 0.00000 -0.01645 -0.01921 2.09719 A3 1.65691 0.00124 0.00000 0.05917 0.05973 1.71665 A4 2.08843 -0.00028 0.00000 -0.00768 -0.00957 2.07886 A5 1.64481 0.00053 0.00000 0.02069 0.02100 1.66581 A6 1.72456 0.00127 0.00000 0.03186 0.03169 1.75625 A7 1.29423 -0.00085 0.00000 -0.05244 -0.05267 1.24156 A8 2.09891 -0.00037 0.00000 -0.00086 -0.00171 2.09720 A9 2.07473 -0.00005 0.00000 -0.00465 -0.00464 2.07009 A10 2.07473 -0.00005 0.00000 -0.00465 -0.00464 2.07009 A11 2.08843 -0.00028 0.00000 -0.00768 -0.00957 2.07886 A12 2.11641 -0.00012 0.00000 -0.01645 -0.01921 2.09719 A13 1.72456 0.00127 0.00000 0.03186 0.03169 1.75625 A14 2.02096 -0.00071 0.00000 -0.01612 -0.01854 2.00242 A15 1.64481 0.00053 0.00000 0.02069 0.02100 1.66581 A16 1.65691 0.00124 0.00000 0.05917 0.05973 1.71665 A17 1.29423 -0.00085 0.00000 -0.05244 -0.05267 1.24156 A18 1.65691 0.00124 0.00000 0.05917 0.05973 1.71665 A19 1.64481 0.00053 0.00000 0.02069 0.02100 1.66581 A20 1.72456 0.00127 0.00000 0.03186 0.03169 1.75625 A21 2.02096 -0.00071 0.00000 -0.01612 -0.01854 2.00242 A22 2.11641 -0.00012 0.00000 -0.01645 -0.01921 2.09719 A23 2.08843 -0.00028 0.00000 -0.00768 -0.00957 2.07886 A24 1.29423 -0.00085 0.00000 -0.05244 -0.05267 1.24156 A25 2.09891 -0.00037 0.00000 -0.00086 -0.00171 2.09720 A26 2.07473 -0.00005 0.00000 -0.00465 -0.00464 2.07009 A27 2.07473 -0.00005 0.00000 -0.00465 -0.00464 2.07009 A28 1.72456 0.00127 0.00000 0.03186 0.03169 1.75625 A29 1.64481 0.00053 0.00000 0.02069 0.02100 1.66581 A30 1.65691 0.00124 0.00000 0.05917 0.05973 1.71665 A31 2.08843 -0.00028 0.00000 -0.00768 -0.00957 2.07886 A32 2.11641 -0.00012 0.00000 -0.01645 -0.01921 2.09719 A33 2.02096 -0.00071 0.00000 -0.01612 -0.01854 2.00242 A34 1.29423 -0.00085 0.00000 -0.05244 -0.05267 1.24156 D1 1.31431 0.00139 0.00000 0.05468 0.05413 1.36845 D2 -2.18613 -0.00200 0.00000 -0.06790 -0.06676 -2.25289 D3 -0.38095 0.00028 0.00000 0.00442 0.00450 -0.37645 D4 3.06554 0.00006 0.00000 0.02856 0.02782 3.09336 D5 0.20740 0.00192 0.00000 0.06975 0.06921 0.27661 D6 -0.44849 -0.00355 0.00000 -0.10043 -0.10021 -0.54870 D7 2.97656 -0.00168 0.00000 -0.05925 -0.05882 2.91774 D8 1.29756 -0.00222 0.00000 -0.05872 -0.05883 1.23873 D9 -1.56058 -0.00036 0.00000 -0.01754 -0.01744 -1.57802 D10 0.99928 -0.00054 0.00000 0.00987 0.00930 1.00859 D11 -1.03194 -0.00004 0.00000 0.01599 0.01552 -1.01642 D12 3.14107 -0.00010 0.00000 0.01352 0.01378 -3.12833 D13 -1.03194 -0.00004 0.00000 0.01599 0.01552 -1.01642 D14 -3.06317 0.00045 0.00000 0.02211 0.02175 -3.04142 D15 1.10985 0.00039 0.00000 0.01964 0.02000 1.12985 D16 3.14107 -0.00010 0.00000 0.01352 0.01378 -3.12833 D17 1.10985 0.00039 0.00000 0.01964 0.02000 1.12985 D18 -1.00033 0.00033 0.00000 0.01717 0.01826 -0.98207 D19 0.85961 -0.00122 0.00000 -0.03090 -0.03095 0.82866 D20 0.44849 0.00355 0.00000 0.10043 0.10021 0.54870 D21 -3.06554 -0.00006 0.00000 -0.02856 -0.02782 -3.09336 D22 -1.29756 0.00222 0.00000 0.05872 0.05883 -1.23873 D23 -2.97656 0.00168 0.00000 0.05925 0.05882 -2.91774 D24 -0.20740 -0.00192 0.00000 -0.06975 -0.06921 -0.27661 D25 1.56058 0.00036 0.00000 0.01754 0.01744 1.57802 D26 2.18613 0.00200 0.00000 0.06790 0.06676 2.25289 D27 -1.31431 -0.00139 0.00000 -0.05468 -0.05413 -1.36845 D28 0.38095 -0.00028 0.00000 -0.00442 -0.00450 0.37645 D29 1.00033 -0.00033 0.00000 -0.01717 -0.01826 0.98207 D30 -1.10985 -0.00039 0.00000 -0.01964 -0.02000 -1.12985 D31 -3.14107 0.00010 0.00000 -0.01352 -0.01378 3.12833 D32 -1.10985 -0.00039 0.00000 -0.01964 -0.02000 -1.12985 D33 3.06317 -0.00045 0.00000 -0.02211 -0.02175 3.04142 D34 1.03194 0.00004 0.00000 -0.01599 -0.01552 1.01642 D35 -3.14107 0.00010 0.00000 -0.01352 -0.01378 3.12833 D36 1.03194 0.00004 0.00000 -0.01599 -0.01552 1.01642 D37 -0.99928 0.00054 0.00000 -0.00987 -0.00930 -1.00859 D38 -0.85961 0.00122 0.00000 0.03090 0.03095 -0.82866 D39 -0.38095 0.00028 0.00000 0.00442 0.00450 -0.37645 D40 1.31431 0.00139 0.00000 0.05468 0.05413 1.36845 D41 -2.18613 -0.00200 0.00000 -0.06790 -0.06676 -2.25289 D42 1.29756 -0.00222 0.00000 -0.05872 -0.05883 1.23873 D43 -1.56058 -0.00036 0.00000 -0.01754 -0.01744 -1.57802 D44 3.06554 0.00006 0.00000 0.02856 0.02782 3.09336 D45 0.20740 0.00192 0.00000 0.06975 0.06921 0.27661 D46 -0.44849 -0.00355 0.00000 -0.10043 -0.10021 -0.54870 D47 2.97656 -0.00168 0.00000 -0.05925 -0.05882 2.91774 D48 -1.29756 0.00222 0.00000 0.05872 0.05883 -1.23873 D49 0.44849 0.00355 0.00000 0.10043 0.10021 0.54870 D50 -3.06554 -0.00006 0.00000 -0.02856 -0.02782 -3.09336 D51 1.56058 0.00036 0.00000 0.01754 0.01744 1.57802 D52 -2.97656 0.00168 0.00000 0.05925 0.05882 -2.91774 D53 -0.20740 -0.00192 0.00000 -0.06975 -0.06921 -0.27661 D54 0.38095 -0.00028 0.00000 -0.00442 -0.00450 0.37645 D55 2.18613 0.00200 0.00000 0.06790 0.06676 2.25289 D56 -1.31431 -0.00139 0.00000 -0.05468 -0.05413 -1.36845 Item Value Threshold Converged? Maximum Force 0.003662 0.000450 NO RMS Force 0.001355 0.000300 NO Maximum Displacement 0.067590 0.001800 NO RMS Displacement 0.020345 0.001200 NO Predicted change in Energy=-4.340695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535685 0.878743 1.202712 2 1 0 -0.178724 1.279053 2.132535 3 1 0 -1.499545 0.410384 1.256188 4 6 0 -0.119747 1.431965 0.000000 5 6 0 -0.535685 0.878743 -1.202712 6 1 0 0.741448 2.075990 0.000000 7 1 0 -1.499545 0.410384 -1.256188 8 1 0 -0.178724 1.279053 -2.132535 9 6 0 0.535685 -0.878743 1.202712 10 1 0 0.178724 -1.279053 2.132535 11 1 0 1.499545 -0.410384 1.256188 12 6 0 0.119747 -1.431965 0.000000 13 6 0 0.535685 -0.878743 -1.202712 14 1 0 -0.741448 -2.075990 0.000000 15 1 0 1.499545 -0.410384 -1.256188 16 1 0 0.178724 -1.279053 -2.132535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073424 0.000000 3 H 1.072961 1.807523 0.000000 4 C 1.387651 2.138823 2.127318 0.000000 5 C 2.405425 3.378097 2.682271 1.387651 0.000000 6 H 2.123909 2.455510 3.061749 1.075372 2.123909 7 H 2.682271 3.739332 2.512377 2.127318 1.072961 8 H 3.378097 4.265069 3.739332 2.138823 1.073424 9 C 2.058298 2.455816 2.409745 2.686164 3.165859 10 H 2.455816 2.582958 2.537473 3.462139 4.036129 11 H 2.409745 2.537473 3.109374 2.755788 3.442413 12 C 2.686164 3.462139 2.755788 2.873926 2.686164 13 C 3.165859 4.036129 3.442413 2.686164 2.058298 14 H 3.196764 4.015056 2.887001 3.562620 3.196764 15 H 3.442413 4.141766 3.997530 2.755788 2.409745 16 H 4.036129 4.986230 4.141766 3.462139 2.455816 6 7 8 9 10 6 H 0.000000 7 H 3.061749 0.000000 8 H 2.455510 1.807523 0.000000 9 C 3.196764 3.442413 4.036129 0.000000 10 H 4.015056 4.141766 4.986230 1.073424 0.000000 11 H 2.887001 3.997530 4.141766 1.072961 1.807523 12 C 3.562620 2.755788 3.462139 1.387651 2.138823 13 C 3.196764 2.409745 2.455816 2.405425 3.378097 14 H 4.408845 2.887001 4.015056 2.123909 2.455510 15 H 2.887001 3.109374 2.537473 2.682271 3.739332 16 H 4.015056 2.537473 2.582958 3.378097 4.265069 11 12 13 14 15 11 H 0.000000 12 C 2.127318 0.000000 13 C 2.682271 1.387651 0.000000 14 H 3.061749 1.075372 2.123909 0.000000 15 H 2.512377 2.127318 1.072961 3.061749 0.000000 16 H 3.739332 2.138823 1.073424 2.455510 1.807523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.029149 1.202712 2 1 0 0.513160 1.185152 2.132535 3 1 0 -1.066783 1.130941 1.256188 4 6 0 0.643110 1.285019 0.000000 5 6 0 0.000000 1.029149 -1.202712 6 1 0 1.713668 1.386658 0.000000 7 1 0 -1.066783 1.130941 -1.256188 8 1 0 0.513160 1.185152 -2.132535 9 6 0 0.000000 -1.029149 1.202712 10 1 0 -0.513160 -1.185152 2.132535 11 1 0 1.066783 -1.130941 1.256188 12 6 0 -0.643110 -1.285019 0.000000 13 6 0 0.000000 -1.029149 -1.202712 14 1 0 -1.713668 -1.386658 0.000000 15 1 0 1.066783 -1.130941 -1.256188 16 1 0 -0.513160 -1.185152 -2.132535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905467 3.9900895 2.4674042 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4741731974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.33D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "C:\G09W\Scratch\New folder\optimization chiar method b attempt 9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004172 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618432387 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 0.005412376 -0.003891644 -0.002485590 2 1 -0.000933531 0.002600181 0.000604347 3 1 -0.001047252 0.001441815 0.000656945 4 6 -0.005216739 0.001960282 0.000000000 5 6 0.005412376 -0.003891644 0.002485590 6 1 -0.000025303 0.000081929 0.000000000 7 1 -0.001047252 0.001441815 -0.000656945 8 1 -0.000933531 0.002600181 -0.000604347 9 6 -0.005412376 0.003891644 -0.002485590 10 1 0.000933531 -0.002600181 0.000604347 11 1 0.001047252 -0.001441815 0.000656945 12 6 0.005216739 -0.001960282 0.000000000 13 6 -0.005412376 0.003891644 0.002485590 14 1 0.000025303 -0.000081929 0.000000000 15 1 0.001047252 -0.001441815 -0.000656945 16 1 0.000933531 -0.002600181 -0.000604347 ------------------------------------------------------------------- Cartesian Forces: Max 0.005412376 RMS 0.002545484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001469259 RMS 0.000609829 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07280 0.00673 0.00786 0.01304 0.01367 Eigenvalues --- 0.01380 0.01484 0.01563 0.01725 0.02211 Eigenvalues --- 0.02792 0.02860 0.03344 0.03431 0.04467 Eigenvalues --- 0.04737 0.05006 0.05490 0.05494 0.05633 Eigenvalues --- 0.06042 0.06129 0.08386 0.08825 0.12265 Eigenvalues --- 0.12586 0.13263 0.13352 0.19177 0.25922 Eigenvalues --- 0.30848 0.35552 0.35624 0.35949 0.36576 Eigenvalues --- 0.38933 0.39328 0.39713 0.39812 0.39913 Eigenvalues --- 0.39949 0.41576 Eigenvectors required to have negative eigenvalues: R10 R4 R14 R3 R15 1 0.43206 -0.43206 0.20838 0.20838 -0.20838 R6 R5 R11 D50 D21 1 -0.20838 -0.15935 0.15935 0.15747 0.15747 RFO step: Lambda0=0.000000000D+00 Lambda=-1.69616767D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01454576 RMS(Int)= 0.00060717 Iteration 2 RMS(Cart)= 0.00045069 RMS(Int)= 0.00043762 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00043762 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02848 0.00062 0.00000 0.00403 0.00404 2.03252 R2 2.02760 0.00034 0.00000 0.00206 0.00206 2.02966 R3 2.62228 -0.00144 0.00000 0.00125 0.00125 2.62353 R4 3.88962 -0.00068 0.00000 -0.06843 -0.06865 3.82097 R5 4.88108 0.00147 0.00000 0.09359 0.09375 4.97483 R6 2.62228 -0.00144 0.00000 0.00125 0.00125 2.62353 R7 2.03216 0.00003 0.00000 0.00079 0.00079 2.03295 R8 2.02760 0.00034 0.00000 0.00206 0.00206 2.02966 R9 2.02848 0.00062 0.00000 0.00403 0.00404 2.03252 R10 3.88962 -0.00068 0.00000 -0.06843 -0.06865 3.82097 R11 4.88108 0.00147 0.00000 0.09359 0.09375 4.97483 R12 2.02848 0.00062 0.00000 0.00403 0.00404 2.03252 R13 2.02760 0.00034 0.00000 0.00206 0.00206 2.02966 R14 2.62228 -0.00144 0.00000 0.00125 0.00125 2.62353 R15 2.62228 -0.00144 0.00000 0.00125 0.00125 2.62353 R16 2.03216 0.00003 0.00000 0.00079 0.00079 2.03295 R17 2.02760 0.00034 0.00000 0.00206 0.00206 2.02966 R18 2.02848 0.00062 0.00000 0.00403 0.00404 2.03252 A1 2.00242 -0.00035 0.00000 -0.01415 -0.01531 1.98711 A2 2.09719 -0.00008 0.00000 -0.01774 -0.01885 2.07834 A3 1.71665 0.00050 0.00000 0.03932 0.03969 1.75633 A4 2.07886 -0.00020 0.00000 -0.00455 -0.00541 2.07345 A5 1.66581 0.00037 0.00000 0.01728 0.01741 1.68322 A6 1.75625 0.00043 0.00000 0.01946 0.01930 1.77555 A7 1.24156 -0.00041 0.00000 -0.03909 -0.03922 1.20234 A8 2.09720 -0.00001 0.00000 0.00424 0.00385 2.10104 A9 2.07009 -0.00009 0.00000 -0.00615 -0.00616 2.06393 A10 2.07009 -0.00009 0.00000 -0.00615 -0.00616 2.06393 A11 2.07886 -0.00020 0.00000 -0.00455 -0.00541 2.07345 A12 2.09719 -0.00008 0.00000 -0.01774 -0.01885 2.07834 A13 1.75625 0.00043 0.00000 0.01946 0.01930 1.77555 A14 2.00242 -0.00035 0.00000 -0.01415 -0.01531 1.98711 A15 1.66581 0.00037 0.00000 0.01728 0.01741 1.68322 A16 1.71665 0.00050 0.00000 0.03932 0.03969 1.75633 A17 1.24156 -0.00041 0.00000 -0.03909 -0.03922 1.20234 A18 1.71665 0.00050 0.00000 0.03932 0.03969 1.75633 A19 1.66581 0.00037 0.00000 0.01728 0.01741 1.68322 A20 1.75625 0.00043 0.00000 0.01946 0.01930 1.77555 A21 2.00242 -0.00035 0.00000 -0.01415 -0.01531 1.98711 A22 2.09719 -0.00008 0.00000 -0.01774 -0.01885 2.07834 A23 2.07886 -0.00020 0.00000 -0.00455 -0.00541 2.07345 A24 1.24156 -0.00041 0.00000 -0.03909 -0.03922 1.20234 A25 2.09720 -0.00001 0.00000 0.00424 0.00385 2.10104 A26 2.07009 -0.00009 0.00000 -0.00615 -0.00616 2.06393 A27 2.07009 -0.00009 0.00000 -0.00615 -0.00616 2.06393 A28 1.75625 0.00043 0.00000 0.01946 0.01930 1.77555 A29 1.66581 0.00037 0.00000 0.01728 0.01741 1.68322 A30 1.71665 0.00050 0.00000 0.03932 0.03969 1.75633 A31 2.07886 -0.00020 0.00000 -0.00455 -0.00541 2.07345 A32 2.09719 -0.00008 0.00000 -0.01774 -0.01885 2.07834 A33 2.00242 -0.00035 0.00000 -0.01415 -0.01531 1.98711 A34 1.24156 -0.00041 0.00000 -0.03909 -0.03922 1.20234 D1 1.36845 0.00058 0.00000 0.03460 0.03429 1.40274 D2 -2.25289 -0.00082 0.00000 -0.04423 -0.04337 -2.29627 D3 -0.37645 0.00000 0.00000 -0.00098 -0.00093 -0.37738 D4 3.09336 0.00004 0.00000 0.01533 0.01477 3.10813 D5 0.27661 0.00076 0.00000 0.04419 0.04383 0.32044 D6 -0.54870 -0.00146 0.00000 -0.06970 -0.06964 -0.61834 D7 2.91774 -0.00074 0.00000 -0.04085 -0.04058 2.87716 D8 1.23873 -0.00082 0.00000 -0.03872 -0.03884 1.19989 D9 -1.57802 -0.00010 0.00000 -0.00987 -0.00978 -1.58780 D10 1.00859 -0.00012 0.00000 0.01920 0.01904 1.02762 D11 -1.01642 0.00007 0.00000 0.02310 0.02292 -0.99350 D12 -3.12833 0.00008 0.00000 0.01871 0.01882 -3.10951 D13 -1.01642 0.00007 0.00000 0.02310 0.02292 -0.99350 D14 -3.04142 0.00027 0.00000 0.02700 0.02680 -3.01462 D15 1.12985 0.00028 0.00000 0.02261 0.02270 1.15255 D16 -3.12833 0.00008 0.00000 0.01871 0.01882 -3.10951 D17 1.12985 0.00028 0.00000 0.02261 0.02270 1.15255 D18 -0.98207 0.00029 0.00000 0.01822 0.01861 -0.96346 D19 0.82866 -0.00046 0.00000 -0.01038 -0.01061 0.81805 D20 0.54870 0.00146 0.00000 0.06970 0.06964 0.61834 D21 -3.09336 -0.00004 0.00000 -0.01533 -0.01477 -3.10813 D22 -1.23873 0.00082 0.00000 0.03872 0.03884 -1.19989 D23 -2.91774 0.00074 0.00000 0.04085 0.04058 -2.87716 D24 -0.27661 -0.00076 0.00000 -0.04419 -0.04383 -0.32044 D25 1.57802 0.00010 0.00000 0.00987 0.00978 1.58780 D26 2.25289 0.00082 0.00000 0.04423 0.04337 2.29627 D27 -1.36845 -0.00058 0.00000 -0.03460 -0.03429 -1.40274 D28 0.37645 0.00000 0.00000 0.00098 0.00093 0.37738 D29 0.98207 -0.00029 0.00000 -0.01822 -0.01861 0.96346 D30 -1.12985 -0.00028 0.00000 -0.02261 -0.02270 -1.15255 D31 3.12833 -0.00008 0.00000 -0.01871 -0.01882 3.10951 D32 -1.12985 -0.00028 0.00000 -0.02261 -0.02270 -1.15255 D33 3.04142 -0.00027 0.00000 -0.02700 -0.02680 3.01462 D34 1.01642 -0.00007 0.00000 -0.02310 -0.02292 0.99350 D35 3.12833 -0.00008 0.00000 -0.01871 -0.01882 3.10951 D36 1.01642 -0.00007 0.00000 -0.02310 -0.02292 0.99350 D37 -1.00859 0.00012 0.00000 -0.01920 -0.01904 -1.02762 D38 -0.82866 0.00046 0.00000 0.01038 0.01061 -0.81805 D39 -0.37645 0.00000 0.00000 -0.00098 -0.00093 -0.37738 D40 1.36845 0.00058 0.00000 0.03460 0.03429 1.40274 D41 -2.25289 -0.00082 0.00000 -0.04423 -0.04337 -2.29627 D42 1.23873 -0.00082 0.00000 -0.03872 -0.03884 1.19989 D43 -1.57802 -0.00010 0.00000 -0.00987 -0.00978 -1.58780 D44 3.09336 0.00004 0.00000 0.01533 0.01477 3.10813 D45 0.27661 0.00076 0.00000 0.04419 0.04383 0.32044 D46 -0.54870 -0.00146 0.00000 -0.06970 -0.06964 -0.61834 D47 2.91774 -0.00074 0.00000 -0.04085 -0.04058 2.87716 D48 -1.23873 0.00082 0.00000 0.03872 0.03884 -1.19989 D49 0.54870 0.00146 0.00000 0.06970 0.06964 0.61834 D50 -3.09336 -0.00004 0.00000 -0.01533 -0.01477 -3.10813 D51 1.57802 0.00010 0.00000 0.00987 0.00978 1.58780 D52 -2.91774 0.00074 0.00000 0.04085 0.04058 -2.87716 D53 -0.27661 -0.00076 0.00000 -0.04419 -0.04383 -0.32044 D54 0.37645 0.00000 0.00000 0.00098 0.00093 0.37738 D55 2.25289 0.00082 0.00000 0.04423 0.04337 2.29627 D56 -1.36845 -0.00058 0.00000 -0.03460 -0.03429 -1.40274 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.047272 0.001800 NO RMS Displacement 0.014553 0.001200 NO Predicted change in Energy=-9.401974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521615 0.866032 1.204613 2 1 0 -0.178914 1.304068 2.125221 3 1 0 -1.496185 0.419703 1.272325 4 6 0 -0.127768 1.432776 0.000000 5 6 0 -0.521615 0.866032 -1.204613 6 1 0 0.726528 2.086615 0.000000 7 1 0 -1.496185 0.419703 -1.272325 8 1 0 -0.178914 1.304068 -2.125221 9 6 0 0.521615 -0.866032 1.204613 10 1 0 0.178914 -1.304068 2.125221 11 1 0 1.496185 -0.419703 1.272325 12 6 0 0.127768 -1.432776 0.000000 13 6 0 0.521615 -0.866032 -1.204613 14 1 0 -0.726528 -2.086615 0.000000 15 1 0 1.496185 -0.419703 -1.272325 16 1 0 0.178914 -1.304068 -2.125221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075564 0.000000 3 H 1.074049 1.801315 0.000000 4 C 1.388311 2.129729 2.125486 0.000000 5 C 2.409226 3.375962 2.698929 1.388311 0.000000 6 H 2.121032 2.439010 3.055791 1.075792 2.121032 7 H 2.698929 3.749750 2.544650 2.125486 1.074049 8 H 3.375962 4.250442 3.749750 2.129729 1.075564 9 C 2.021972 2.459185 2.393577 2.675314 3.145273 10 H 2.459185 2.632568 2.550446 3.478639 4.035823 11 H 2.393577 2.550446 3.107874 2.772672 3.443813 12 C 2.675314 3.478639 2.772672 2.876922 2.675314 13 C 3.145273 4.035823 3.443813 2.675314 2.021972 14 H 3.195498 4.038958 2.914243 3.569962 3.195498 15 H 3.443813 4.161810 4.016730 2.772672 2.393577 16 H 4.035823 4.999667 4.161810 3.478639 2.459185 6 7 8 9 10 6 H 0.000000 7 H 3.055791 0.000000 8 H 2.439010 1.801315 0.000000 9 C 3.195498 3.443813 4.035823 0.000000 10 H 4.038958 4.161810 4.999667 1.075564 0.000000 11 H 2.914243 4.016730 4.161810 1.074049 1.801315 12 C 3.569962 2.772672 3.478639 1.388311 2.129729 13 C 3.195498 2.393577 2.459185 2.409226 3.375962 14 H 4.418962 2.914243 4.038958 2.121032 2.439010 15 H 2.914243 3.107874 2.550446 2.698929 3.749750 16 H 4.038958 2.550446 2.632568 3.375962 4.250442 11 12 13 14 15 11 H 0.000000 12 C 2.125486 0.000000 13 C 2.698929 1.388311 0.000000 14 H 3.055791 1.075792 2.121032 0.000000 15 H 2.544650 2.125486 1.074049 3.055791 0.000000 16 H 3.749750 2.129729 1.075564 2.439010 1.801315 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010986 1.204613 2 1 0 0.519568 1.209402 2.125221 3 1 0 -1.065119 1.131477 1.272325 4 6 0 0.629786 1.293267 0.000000 5 6 0 0.000000 1.010986 -1.204613 6 1 0 1.698940 1.412589 0.000000 7 1 0 -1.065119 1.131477 -1.272325 8 1 0 0.519568 1.209402 -2.125221 9 6 0 0.000000 -1.010986 1.204613 10 1 0 -0.519568 -1.209402 2.125221 11 1 0 1.065119 -1.131477 1.272325 12 6 0 -0.629786 -1.293267 0.000000 13 6 0 0.000000 -1.010986 -1.204613 14 1 0 -1.698940 -1.412589 0.000000 15 1 0 1.065119 -1.131477 -1.272325 16 1 0 -0.519568 -1.209402 -2.125221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5984300 4.0340064 2.4755379 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8750102455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.35D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "C:\G09W\Scratch\New folder\optimization chiar method b attempt 9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002688 Ang= -0.31 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619309374 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 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 0.000014920 -0.000244345 0.000494553 2 1 0.000207414 -0.000005766 0.000267801 3 1 -0.000141421 -0.000002833 0.000149393 4 6 0.000053060 0.000603186 0.000000000 5 6 0.000014920 -0.000244345 -0.000494553 6 1 -0.000101552 0.000170454 0.000000000 7 1 -0.000141421 -0.000002833 -0.000149393 8 1 0.000207414 -0.000005766 -0.000267801 9 6 -0.000014920 0.000244345 0.000494553 10 1 -0.000207414 0.000005766 0.000267801 11 1 0.000141421 0.000002833 0.000149393 12 6 -0.000053060 -0.000603186 0.000000000 13 6 -0.000014920 0.000244345 -0.000494553 14 1 0.000101552 -0.000170454 0.000000000 15 1 0.000141421 0.000002833 -0.000149393 16 1 -0.000207414 0.000005766 -0.000267801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603186 RMS 0.000235339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942139 RMS 0.000200035 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07238 0.00672 0.00800 0.01302 0.01359 Eigenvalues --- 0.01377 0.01478 0.01549 0.01833 0.02182 Eigenvalues --- 0.02771 0.02842 0.03320 0.03405 0.04435 Eigenvalues --- 0.04670 0.04940 0.05418 0.05426 0.05568 Eigenvalues --- 0.05959 0.06057 0.08352 0.08744 0.12180 Eigenvalues --- 0.12496 0.13155 0.13244 0.19101 0.25866 Eigenvalues --- 0.30835 0.35534 0.35612 0.35717 0.36327 Eigenvalues --- 0.38943 0.39326 0.39717 0.39811 0.39912 Eigenvalues --- 0.39949 0.41699 Eigenvectors required to have negative eigenvalues: R10 R4 R14 R3 R15 1 0.43611 -0.43611 0.20902 0.20902 -0.20902 R6 R5 R11 D50 D21 1 -0.20902 -0.15949 0.15949 0.15448 0.15448 RFO step: Lambda0=0.000000000D+00 Lambda=-2.35715327D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255111 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 ClnCor: largest displacement from symmetrization is 2.47D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 0.00026 0.00000 0.00088 0.00088 2.03340 R2 2.02966 0.00014 0.00000 0.00033 0.00033 2.02999 R3 2.62353 0.00094 0.00000 0.00255 0.00255 2.62608 R4 3.82097 0.00009 0.00000 -0.00383 -0.00383 3.81714 R5 4.97483 0.00002 0.00000 -0.00040 -0.00040 4.97443 R6 2.62353 0.00094 0.00000 0.00255 0.00255 2.62608 R7 2.03295 0.00002 0.00000 0.00008 0.00008 2.03304 R8 2.02966 0.00014 0.00000 0.00033 0.00033 2.02999 R9 2.03252 0.00026 0.00000 0.00088 0.00088 2.03340 R10 3.82097 0.00009 0.00000 -0.00383 -0.00383 3.81714 R11 4.97483 0.00002 0.00000 -0.00040 -0.00040 4.97443 R12 2.03252 0.00026 0.00000 0.00088 0.00088 2.03340 R13 2.02966 0.00014 0.00000 0.00033 0.00033 2.02999 R14 2.62353 0.00094 0.00000 0.00255 0.00255 2.62608 R15 2.62353 0.00094 0.00000 0.00255 0.00255 2.62608 R16 2.03295 0.00002 0.00000 0.00008 0.00008 2.03304 R17 2.02966 0.00014 0.00000 0.00033 0.00033 2.02999 R18 2.03252 0.00026 0.00000 0.00088 0.00088 2.03340 A1 1.98711 -0.00004 0.00000 -0.00042 -0.00042 1.98669 A2 2.07834 0.00008 0.00000 -0.00117 -0.00116 2.07718 A3 1.75633 -0.00007 0.00000 -0.00006 -0.00006 1.75628 A4 2.07345 -0.00003 0.00000 0.00061 0.00061 2.07406 A5 1.68322 0.00001 0.00000 -0.00002 -0.00002 1.68320 A6 1.77555 0.00002 0.00000 0.00178 0.00178 1.77733 A7 1.20234 0.00005 0.00000 -0.00134 -0.00134 1.20101 A8 2.10104 0.00009 0.00000 0.00110 0.00109 2.10214 A9 2.06393 -0.00005 0.00000 -0.00043 -0.00043 2.06350 A10 2.06393 -0.00005 0.00000 -0.00043 -0.00043 2.06350 A11 2.07345 -0.00003 0.00000 0.00061 0.00061 2.07406 A12 2.07834 0.00008 0.00000 -0.00117 -0.00116 2.07718 A13 1.77555 0.00002 0.00000 0.00178 0.00178 1.77733 A14 1.98711 -0.00004 0.00000 -0.00042 -0.00042 1.98669 A15 1.68322 0.00001 0.00000 -0.00002 -0.00002 1.68320 A16 1.75633 -0.00007 0.00000 -0.00006 -0.00006 1.75628 A17 1.20234 0.00005 0.00000 -0.00134 -0.00134 1.20101 A18 1.75633 -0.00007 0.00000 -0.00006 -0.00006 1.75628 A19 1.68322 0.00001 0.00000 -0.00002 -0.00002 1.68320 A20 1.77555 0.00002 0.00000 0.00178 0.00178 1.77733 A21 1.98711 -0.00004 0.00000 -0.00042 -0.00042 1.98669 A22 2.07834 0.00008 0.00000 -0.00117 -0.00116 2.07718 A23 2.07345 -0.00003 0.00000 0.00061 0.00061 2.07406 A24 1.20234 0.00005 0.00000 -0.00134 -0.00134 1.20101 A25 2.10104 0.00009 0.00000 0.00110 0.00109 2.10214 A26 2.06393 -0.00005 0.00000 -0.00043 -0.00043 2.06350 A27 2.06393 -0.00005 0.00000 -0.00043 -0.00043 2.06350 A28 1.77555 0.00002 0.00000 0.00178 0.00178 1.77733 A29 1.68322 0.00001 0.00000 -0.00002 -0.00002 1.68320 A30 1.75633 -0.00007 0.00000 -0.00006 -0.00006 1.75628 A31 2.07345 -0.00003 0.00000 0.00061 0.00061 2.07406 A32 2.07834 0.00008 0.00000 -0.00117 -0.00116 2.07718 A33 1.98711 -0.00004 0.00000 -0.00042 -0.00042 1.98669 A34 1.20234 0.00005 0.00000 -0.00134 -0.00134 1.20101 D1 1.40274 -0.00008 0.00000 -0.00151 -0.00151 1.40122 D2 -2.29627 -0.00006 0.00000 -0.00300 -0.00300 -2.29927 D3 -0.37738 -0.00004 0.00000 -0.00135 -0.00135 -0.37873 D4 3.10813 -0.00012 0.00000 -0.00335 -0.00335 3.10477 D5 0.32044 -0.00008 0.00000 -0.00398 -0.00399 0.31646 D6 -0.61834 -0.00010 0.00000 -0.00528 -0.00528 -0.62362 D7 2.87716 -0.00006 0.00000 -0.00591 -0.00591 2.87125 D8 1.19989 -0.00009 0.00000 -0.00398 -0.00398 1.19591 D9 -1.58780 -0.00005 0.00000 -0.00461 -0.00461 -1.59241 D10 1.02762 -0.00002 0.00000 0.00391 0.00391 1.03153 D11 -0.99350 0.00003 0.00000 0.00436 0.00436 -0.98914 D12 -3.10951 0.00005 0.00000 0.00326 0.00326 -3.10625 D13 -0.99350 0.00003 0.00000 0.00436 0.00436 -0.98914 D14 -3.01462 0.00008 0.00000 0.00481 0.00481 -3.00981 D15 1.15255 0.00010 0.00000 0.00371 0.00371 1.15627 D16 -3.10951 0.00005 0.00000 0.00326 0.00326 -3.10625 D17 1.15255 0.00010 0.00000 0.00371 0.00371 1.15627 D18 -0.96346 0.00012 0.00000 0.00262 0.00262 -0.96084 D19 0.81805 -0.00001 0.00000 0.00266 0.00266 0.82071 D20 0.61834 0.00010 0.00000 0.00528 0.00528 0.62362 D21 -3.10813 0.00012 0.00000 0.00335 0.00335 -3.10477 D22 -1.19989 0.00009 0.00000 0.00398 0.00398 -1.19591 D23 -2.87716 0.00006 0.00000 0.00591 0.00591 -2.87125 D24 -0.32044 0.00008 0.00000 0.00398 0.00399 -0.31646 D25 1.58780 0.00005 0.00000 0.00461 0.00461 1.59241 D26 2.29627 0.00006 0.00000 0.00300 0.00300 2.29927 D27 -1.40274 0.00008 0.00000 0.00151 0.00151 -1.40122 D28 0.37738 0.00004 0.00000 0.00135 0.00135 0.37873 D29 0.96346 -0.00012 0.00000 -0.00262 -0.00262 0.96084 D30 -1.15255 -0.00010 0.00000 -0.00371 -0.00371 -1.15627 D31 3.10951 -0.00005 0.00000 -0.00326 -0.00326 3.10625 D32 -1.15255 -0.00010 0.00000 -0.00371 -0.00371 -1.15627 D33 3.01462 -0.00008 0.00000 -0.00481 -0.00481 3.00981 D34 0.99350 -0.00003 0.00000 -0.00436 -0.00436 0.98914 D35 3.10951 -0.00005 0.00000 -0.00326 -0.00326 3.10625 D36 0.99350 -0.00003 0.00000 -0.00436 -0.00436 0.98914 D37 -1.02762 0.00002 0.00000 -0.00391 -0.00391 -1.03153 D38 -0.81805 0.00001 0.00000 -0.00266 -0.00266 -0.82071 D39 -0.37738 -0.00004 0.00000 -0.00135 -0.00135 -0.37873 D40 1.40274 -0.00008 0.00000 -0.00151 -0.00151 1.40122 D41 -2.29627 -0.00006 0.00000 -0.00300 -0.00300 -2.29927 D42 1.19989 -0.00009 0.00000 -0.00398 -0.00398 1.19591 D43 -1.58780 -0.00005 0.00000 -0.00461 -0.00461 -1.59241 D44 3.10813 -0.00012 0.00000 -0.00335 -0.00335 3.10477 D45 0.32044 -0.00008 0.00000 -0.00398 -0.00399 0.31646 D46 -0.61834 -0.00010 0.00000 -0.00528 -0.00528 -0.62362 D47 2.87716 -0.00006 0.00000 -0.00591 -0.00591 2.87125 D48 -1.19989 0.00009 0.00000 0.00398 0.00398 -1.19591 D49 0.61834 0.00010 0.00000 0.00528 0.00528 0.62362 D50 -3.10813 0.00012 0.00000 0.00335 0.00335 -3.10477 D51 1.58780 0.00005 0.00000 0.00461 0.00461 1.59241 D52 -2.87716 0.00006 0.00000 0.00591 0.00591 -2.87125 D53 -0.32044 0.00008 0.00000 0.00398 0.00399 -0.31646 D54 0.37738 0.00004 0.00000 0.00135 0.00135 0.37873 D55 2.29627 0.00006 0.00000 0.00300 0.00300 2.29927 D56 -1.40274 0.00008 0.00000 0.00151 0.00151 -1.40122 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.008248 0.001800 NO RMS Displacement 0.002550 0.001200 NO Predicted change in Energy=-1.179758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520450 0.865549 1.206161 2 1 0 -0.175701 1.304398 2.126159 3 1 0 -1.495359 0.419937 1.276445 4 6 0 -0.128604 1.433693 0.000000 5 6 0 -0.520450 0.865549 -1.206161 6 1 0 0.723099 2.090980 0.000000 7 1 0 -1.495359 0.419937 -1.276445 8 1 0 -0.175701 1.304398 -2.126159 9 6 0 0.520450 -0.865549 1.206161 10 1 0 0.175701 -1.304398 2.126159 11 1 0 1.495359 -0.419937 1.276445 12 6 0 0.128604 -1.433693 0.000000 13 6 0 0.520450 -0.865549 -1.206161 14 1 0 -0.723099 -2.090980 0.000000 15 1 0 1.495359 -0.419937 -1.276445 16 1 0 0.175701 -1.304398 -2.126159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076029 0.000000 3 H 1.074223 1.801606 0.000000 4 C 1.389660 2.130608 2.127212 0.000000 5 C 2.412321 3.378727 2.704135 1.389660 0.000000 6 H 2.122008 2.438669 3.056673 1.075837 2.122008 7 H 2.704135 3.755194 2.552889 2.127212 1.074223 8 H 3.378727 4.252319 3.755194 2.130608 1.076029 9 C 2.019945 2.457579 2.391841 2.676305 3.146343 10 H 2.457579 2.632357 2.547114 3.479985 4.037036 11 H 2.391841 2.547114 3.106410 2.775340 3.446635 12 C 2.676305 3.479985 2.775340 2.878898 2.676305 13 C 3.146343 4.037036 3.446635 2.676305 2.019945 14 H 3.199524 4.043364 2.920685 3.574457 3.199524 15 H 3.446635 4.164551 4.020824 2.775340 2.391841 16 H 4.037036 5.001151 4.164551 3.479985 2.457579 6 7 8 9 10 6 H 0.000000 7 H 3.056673 0.000000 8 H 2.438669 1.801606 0.000000 9 C 3.199524 3.446635 4.037036 0.000000 10 H 4.043364 4.164551 5.001151 1.076029 0.000000 11 H 2.920685 4.020824 4.164551 1.074223 1.801606 12 C 3.574457 2.775340 3.479985 1.389660 2.130608 13 C 3.199524 2.391841 2.457579 2.412321 3.378727 14 H 4.424961 2.920685 4.043364 2.122008 2.438669 15 H 2.920685 3.106410 2.547114 2.704135 3.755194 16 H 4.043364 2.547114 2.632357 3.378727 4.252319 11 12 13 14 15 11 H 0.000000 12 C 2.127212 0.000000 13 C 2.704135 1.389660 0.000000 14 H 3.056673 1.075837 2.122008 0.000000 15 H 2.552889 2.127212 1.074223 3.056673 0.000000 16 H 3.755194 2.130608 1.076029 2.438669 1.801606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009972 1.206161 2 1 0 0.521595 1.208414 2.126159 3 1 0 -1.065128 1.130463 1.276445 4 6 0 0.628584 1.294950 0.000000 5 6 0 0.000000 1.009972 -1.206161 6 1 0 1.697204 1.419355 0.000000 7 1 0 -1.065128 1.130463 -1.276445 8 1 0 0.521595 1.208414 -2.126159 9 6 0 0.000000 -1.009972 1.206161 10 1 0 -0.521595 -1.208414 2.126159 11 1 0 1.065128 -1.130463 1.276445 12 6 0 -0.628584 -1.294950 0.000000 13 6 0 0.000000 -1.009972 -1.206161 14 1 0 -1.697204 -1.419355 0.000000 15 1 0 1.065128 -1.130463 -1.276445 16 1 0 -0.521595 -1.208414 -2.126159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903655 4.0344462 2.4722897 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7576310419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "C:\G09W\Scratch\New folder\optimization chiar method b attempt 9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000342 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320937 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 0.000147022 0.000176325 -0.000292697 2 1 0.000035203 -0.000058523 -0.000019824 3 1 -0.000013274 0.000031158 0.000050162 4 6 -0.000396133 -0.000186441 0.000000000 5 6 0.000147022 0.000176325 0.000292697 6 1 -0.000009469 -0.000028145 0.000000000 7 1 -0.000013274 0.000031158 -0.000050162 8 1 0.000035203 -0.000058523 0.000019824 9 6 -0.000147022 -0.000176325 -0.000292697 10 1 -0.000035203 0.000058523 -0.000019824 11 1 0.000013274 -0.000031158 0.000050162 12 6 0.000396133 0.000186441 0.000000000 13 6 -0.000147022 -0.000176325 0.000292697 14 1 0.000009469 0.000028145 0.000000000 15 1 0.000013274 -0.000031158 -0.000050162 16 1 -0.000035203 0.000058523 0.000019824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396133 RMS 0.000142414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328766 RMS 0.000067219 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07236 0.00470 0.00672 0.01102 0.01302 Eigenvalues --- 0.01377 0.01454 0.01548 0.01868 0.02182 Eigenvalues --- 0.02771 0.02841 0.03319 0.03404 0.04470 Eigenvalues --- 0.04668 0.04939 0.05416 0.05426 0.05566 Eigenvalues --- 0.05955 0.06054 0.08213 0.08744 0.12182 Eigenvalues --- 0.12505 0.13146 0.13248 0.19102 0.25864 Eigenvalues --- 0.30836 0.35534 0.35613 0.35713 0.36316 Eigenvalues --- 0.38988 0.39326 0.39747 0.39811 0.39912 Eigenvalues --- 0.39949 0.42367 Eigenvectors required to have negative eigenvalues: R10 R4 R14 R3 R15 1 0.43655 -0.43655 0.20913 0.20913 -0.20913 R6 R5 R11 D50 D21 1 -0.20913 -0.15934 0.15934 0.15419 0.15419 RFO step: Lambda0=0.000000000D+00 Lambda=-5.94923184D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201893 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 ClnCor: largest displacement from symmetrization is 4.64D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00002 0.00000 -0.00003 -0.00003 2.03337 R2 2.02999 0.00000 0.00000 0.00008 0.00008 2.03007 R3 2.62608 -0.00033 0.00000 -0.00152 -0.00152 2.62455 R4 3.81714 0.00007 0.00000 -0.00055 -0.00055 3.81659 R5 4.97443 -0.00002 0.00000 0.00006 0.00006 4.97450 R6 2.62608 -0.00033 0.00000 -0.00152 -0.00152 2.62455 R7 2.03304 -0.00002 0.00000 0.00005 0.00005 2.03309 R8 2.02999 0.00000 0.00000 0.00008 0.00008 2.03007 R9 2.03340 -0.00002 0.00000 -0.00003 -0.00003 2.03337 R10 3.81714 0.00007 0.00000 -0.00055 -0.00055 3.81659 R11 4.97443 -0.00002 0.00000 0.00006 0.00006 4.97450 R12 2.03340 -0.00002 0.00000 -0.00003 -0.00003 2.03337 R13 2.02999 0.00000 0.00000 0.00008 0.00008 2.03007 R14 2.62608 -0.00033 0.00000 -0.00152 -0.00152 2.62455 R15 2.62608 -0.00033 0.00000 -0.00152 -0.00152 2.62455 R16 2.03304 -0.00002 0.00000 0.00005 0.00005 2.03309 R17 2.02999 0.00000 0.00000 0.00008 0.00008 2.03007 R18 2.03340 -0.00002 0.00000 -0.00003 -0.00003 2.03337 A1 1.98669 -0.00001 0.00000 -0.00048 -0.00048 1.98621 A2 2.07718 0.00002 0.00000 -0.00113 -0.00113 2.07604 A3 1.75628 -0.00002 0.00000 -0.00097 -0.00098 1.75530 A4 2.07406 -0.00001 0.00000 0.00148 0.00148 2.07554 A5 1.68320 0.00001 0.00000 0.00074 0.00074 1.68394 A6 1.77733 0.00001 0.00000 0.00050 0.00050 1.77783 A7 1.20101 0.00002 0.00000 -0.00107 -0.00107 1.19994 A8 2.10214 0.00002 0.00000 0.00238 0.00238 2.10451 A9 2.06350 -0.00002 0.00000 -0.00138 -0.00138 2.06212 A10 2.06350 -0.00002 0.00000 -0.00138 -0.00138 2.06212 A11 2.07406 -0.00001 0.00000 0.00148 0.00148 2.07554 A12 2.07718 0.00002 0.00000 -0.00113 -0.00113 2.07604 A13 1.77733 0.00001 0.00000 0.00050 0.00050 1.77783 A14 1.98669 -0.00001 0.00000 -0.00048 -0.00048 1.98621 A15 1.68320 0.00001 0.00000 0.00074 0.00074 1.68394 A16 1.75628 -0.00002 0.00000 -0.00097 -0.00098 1.75530 A17 1.20101 0.00002 0.00000 -0.00107 -0.00107 1.19994 A18 1.75628 -0.00002 0.00000 -0.00097 -0.00098 1.75530 A19 1.68320 0.00001 0.00000 0.00074 0.00074 1.68394 A20 1.77733 0.00001 0.00000 0.00050 0.00050 1.77783 A21 1.98669 -0.00001 0.00000 -0.00048 -0.00048 1.98621 A22 2.07718 0.00002 0.00000 -0.00113 -0.00113 2.07604 A23 2.07406 -0.00001 0.00000 0.00148 0.00148 2.07554 A24 1.20101 0.00002 0.00000 -0.00107 -0.00107 1.19994 A25 2.10214 0.00002 0.00000 0.00238 0.00238 2.10451 A26 2.06350 -0.00002 0.00000 -0.00138 -0.00138 2.06212 A27 2.06350 -0.00002 0.00000 -0.00138 -0.00138 2.06212 A28 1.77733 0.00001 0.00000 0.00050 0.00050 1.77783 A29 1.68320 0.00001 0.00000 0.00074 0.00074 1.68394 A30 1.75628 -0.00002 0.00000 -0.00097 -0.00098 1.75530 A31 2.07406 -0.00001 0.00000 0.00148 0.00148 2.07554 A32 2.07718 0.00002 0.00000 -0.00113 -0.00113 2.07604 A33 1.98669 -0.00001 0.00000 -0.00048 -0.00048 1.98621 A34 1.20101 0.00002 0.00000 -0.00107 -0.00107 1.19994 D1 1.40122 0.00000 0.00000 -0.00139 -0.00139 1.39983 D2 -2.29927 0.00000 0.00000 -0.00113 -0.00112 -2.30039 D3 -0.37873 0.00000 0.00000 -0.00161 -0.00161 -0.38034 D4 3.10477 -0.00004 0.00000 -0.00339 -0.00340 3.10138 D5 0.31646 0.00000 0.00000 -0.00188 -0.00188 0.31458 D6 -0.62362 -0.00005 0.00000 -0.00380 -0.00380 -0.62742 D7 2.87125 0.00000 0.00000 -0.00228 -0.00228 2.86897 D8 1.19591 -0.00003 0.00000 -0.00207 -0.00207 1.19384 D9 -1.59241 0.00001 0.00000 -0.00055 -0.00055 -1.59296 D10 1.03153 0.00000 0.00000 0.00583 0.00583 1.03736 D11 -0.98914 0.00002 0.00000 0.00635 0.00635 -0.98279 D12 -3.10625 0.00002 0.00000 0.00442 0.00442 -3.10183 D13 -0.98914 0.00002 0.00000 0.00635 0.00635 -0.98279 D14 -3.00981 0.00003 0.00000 0.00686 0.00686 -3.00295 D15 1.15627 0.00003 0.00000 0.00494 0.00494 1.16121 D16 -3.10625 0.00002 0.00000 0.00442 0.00442 -3.10183 D17 1.15627 0.00003 0.00000 0.00494 0.00494 1.16121 D18 -0.96084 0.00003 0.00000 0.00301 0.00301 -0.95783 D19 0.82071 0.00002 0.00000 0.00486 0.00486 0.82556 D20 0.62362 0.00005 0.00000 0.00380 0.00380 0.62742 D21 -3.10477 0.00004 0.00000 0.00339 0.00340 -3.10138 D22 -1.19591 0.00003 0.00000 0.00207 0.00207 -1.19384 D23 -2.87125 0.00000 0.00000 0.00228 0.00228 -2.86897 D24 -0.31646 0.00000 0.00000 0.00188 0.00188 -0.31458 D25 1.59241 -0.00001 0.00000 0.00055 0.00055 1.59296 D26 2.29927 0.00000 0.00000 0.00113 0.00112 2.30039 D27 -1.40122 0.00000 0.00000 0.00139 0.00139 -1.39983 D28 0.37873 0.00000 0.00000 0.00161 0.00161 0.38034 D29 0.96084 -0.00003 0.00000 -0.00301 -0.00301 0.95783 D30 -1.15627 -0.00003 0.00000 -0.00494 -0.00494 -1.16121 D31 3.10625 -0.00002 0.00000 -0.00442 -0.00442 3.10183 D32 -1.15627 -0.00003 0.00000 -0.00494 -0.00494 -1.16121 D33 3.00981 -0.00003 0.00000 -0.00686 -0.00686 3.00295 D34 0.98914 -0.00002 0.00000 -0.00635 -0.00635 0.98279 D35 3.10625 -0.00002 0.00000 -0.00442 -0.00442 3.10183 D36 0.98914 -0.00002 0.00000 -0.00635 -0.00635 0.98279 D37 -1.03153 0.00000 0.00000 -0.00583 -0.00583 -1.03736 D38 -0.82071 -0.00002 0.00000 -0.00486 -0.00486 -0.82556 D39 -0.37873 0.00000 0.00000 -0.00161 -0.00161 -0.38034 D40 1.40122 0.00000 0.00000 -0.00139 -0.00139 1.39983 D41 -2.29927 0.00000 0.00000 -0.00113 -0.00112 -2.30039 D42 1.19591 -0.00003 0.00000 -0.00207 -0.00207 1.19384 D43 -1.59241 0.00001 0.00000 -0.00055 -0.00055 -1.59296 D44 3.10477 -0.00004 0.00000 -0.00339 -0.00340 3.10138 D45 0.31646 0.00000 0.00000 -0.00188 -0.00188 0.31458 D46 -0.62362 -0.00005 0.00000 -0.00380 -0.00380 -0.62742 D47 2.87125 0.00000 0.00000 -0.00228 -0.00228 2.86897 D48 -1.19591 0.00003 0.00000 0.00207 0.00207 -1.19384 D49 0.62362 0.00005 0.00000 0.00380 0.00380 0.62742 D50 -3.10477 0.00004 0.00000 0.00339 0.00340 -3.10138 D51 1.59241 -0.00001 0.00000 0.00055 0.00055 1.59296 D52 -2.87125 0.00000 0.00000 0.00228 0.00228 -2.86897 D53 -0.31646 0.00000 0.00000 0.00188 0.00188 -0.31458 D54 0.37873 0.00000 0.00000 0.00161 0.00161 0.38034 D55 2.29927 0.00000 0.00000 0.00113 0.00112 2.30039 D56 -1.40122 0.00000 0.00000 0.00139 0.00139 -1.39983 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007127 0.001800 NO RMS Displacement 0.002019 0.001200 NO Predicted change in Energy=-2.973892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520482 0.865361 1.206280 2 1 0 -0.172881 1.304792 2.124911 3 1 0 -1.495492 0.420465 1.280216 4 6 0 -0.130895 1.432834 0.000000 5 6 0 -0.520482 0.865361 -1.206280 6 1 0 0.720441 2.090644 0.000000 7 1 0 -1.495492 0.420465 -1.280216 8 1 0 -0.172881 1.304792 -2.124911 9 6 0 0.520482 -0.865361 1.206280 10 1 0 0.172881 -1.304792 2.124911 11 1 0 1.495492 -0.420465 1.280216 12 6 0 0.130895 -1.432834 0.000000 13 6 0 0.520482 -0.865361 -1.206280 14 1 0 -0.720441 -2.090644 0.000000 15 1 0 1.495492 -0.420465 -1.280216 16 1 0 0.172881 -1.304792 -2.124911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076015 0.000000 3 H 1.074264 1.801344 0.000000 4 C 1.388854 2.129179 2.127433 0.000000 5 C 2.412560 3.377981 2.707626 1.388854 0.000000 6 H 2.120452 2.435330 3.055946 1.075865 2.120452 7 H 2.707626 3.758486 2.560431 2.127433 1.074264 8 H 3.377981 4.249821 3.758486 2.129179 1.076015 9 C 2.019654 2.456460 2.392272 2.676024 3.146338 10 H 2.456460 2.632390 2.544306 3.478811 4.035733 11 H 2.392272 2.544306 3.106952 2.778274 3.449660 12 C 2.676024 3.478811 2.778274 2.877602 2.676024 13 C 3.146338 4.035733 3.449660 2.676024 2.019654 14 H 3.198915 4.042778 2.923239 3.572459 3.198915 15 H 3.449660 4.165917 4.026035 2.778274 2.392272 16 H 4.035733 4.999046 4.165917 3.478811 2.456460 6 7 8 9 10 6 H 0.000000 7 H 3.055946 0.000000 8 H 2.435330 1.801344 0.000000 9 C 3.198915 3.449660 4.035733 0.000000 10 H 4.042778 4.165917 4.999046 1.076015 0.000000 11 H 2.923239 4.026035 4.165917 1.074264 1.801344 12 C 3.572459 2.778274 3.478811 1.388854 2.129179 13 C 3.198915 2.392272 2.456460 2.412560 3.377981 14 H 4.422591 2.923239 4.042778 2.120452 2.435330 15 H 2.923239 3.106952 2.544306 2.707626 3.758486 16 H 4.042778 2.544306 2.632390 3.377981 4.249821 11 12 13 14 15 11 H 0.000000 12 C 2.127433 0.000000 13 C 2.707626 1.388854 0.000000 14 H 3.055946 1.075865 2.120452 0.000000 15 H 2.560431 2.127433 1.074264 3.055946 0.000000 16 H 3.758486 2.129179 1.076015 2.435330 1.801344 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009827 1.206280 2 1 0 0.524362 1.207234 2.124911 3 1 0 -1.064832 1.131115 1.280216 4 6 0 0.626338 1.295318 0.000000 5 6 0 0.000000 1.009827 -1.206280 6 1 0 1.694927 1.420229 0.000000 7 1 0 -1.064832 1.131115 -1.280216 8 1 0 0.524362 1.207234 -2.124911 9 6 0 0.000000 -1.009827 1.206280 10 1 0 -0.524362 -1.207234 2.124911 11 1 0 1.064832 -1.131115 1.280216 12 6 0 -0.626338 -1.295318 0.000000 13 6 0 0.000000 -1.009827 -1.206280 14 1 0 -1.694927 -1.420229 0.000000 15 1 0 1.064832 -1.131115 -1.280216 16 1 0 -0.524362 -1.207234 -2.124911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908173 4.0365692 2.4721994 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7959159614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.36D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "C:\G09W\Scratch\New folder\optimization chiar method b attempt 9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000179 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320189 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 -0.000150023 -0.000027421 0.000359812 2 1 -0.000042536 -0.000026436 0.000037982 3 1 0.000032244 -0.000072817 -0.000060391 4 6 0.000323609 0.000401166 0.000000000 5 6 -0.000150023 -0.000027421 -0.000359812 6 1 0.000035773 -0.000011168 0.000000000 7 1 0.000032244 -0.000072817 0.000060391 8 1 -0.000042536 -0.000026436 -0.000037982 9 6 0.000150023 0.000027421 0.000359812 10 1 0.000042536 0.000026436 0.000037982 11 1 -0.000032244 0.000072817 -0.000060391 12 6 -0.000323609 -0.000401166 0.000000000 13 6 0.000150023 0.000027421 -0.000359812 14 1 -0.000035773 0.000011168 0.000000000 15 1 -0.000032244 0.000072817 0.000060391 16 1 0.000042536 0.000026436 -0.000037982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401166 RMS 0.000158165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423129 RMS 0.000084833 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07236 0.00634 0.00672 0.01125 0.01302 Eigenvalues --- 0.01377 0.01464 0.01549 0.01665 0.02181 Eigenvalues --- 0.02770 0.02841 0.03320 0.03404 0.04562 Eigenvalues --- 0.04668 0.04947 0.05418 0.05427 0.05567 Eigenvalues --- 0.05953 0.06053 0.08183 0.08745 0.12181 Eigenvalues --- 0.12552 0.13144 0.13245 0.19102 0.25865 Eigenvalues --- 0.30836 0.35535 0.35614 0.35712 0.36334 Eigenvalues --- 0.39008 0.39326 0.39781 0.39811 0.39912 Eigenvalues --- 0.39949 0.42895 Eigenvectors required to have negative eigenvalues: R10 R4 R14 R3 R15 1 -0.43672 0.43672 -0.20924 -0.20924 0.20924 R6 R5 R11 D50 D21 1 0.20924 0.15920 -0.15920 -0.15404 -0.15404 RFO step: Lambda0=0.000000000D+00 Lambda=-4.57554517D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127915 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 ClnCor: largest displacement from symmetrization is 2.10D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 0.00000 0.00000 -0.00004 -0.00004 2.03333 R2 2.03007 0.00000 0.00000 -0.00004 -0.00004 2.03002 R3 2.62455 0.00042 0.00000 0.00074 0.00074 2.62530 R4 3.81659 0.00004 0.00000 0.00119 0.00119 3.81778 R5 4.97450 0.00001 0.00000 -0.00223 -0.00223 4.97227 R6 2.62455 0.00042 0.00000 0.00074 0.00074 2.62530 R7 2.03309 0.00002 0.00000 -0.00005 -0.00005 2.03304 R8 2.03007 0.00000 0.00000 -0.00004 -0.00004 2.03002 R9 2.03337 0.00000 0.00000 -0.00004 -0.00004 2.03333 R10 3.81659 0.00004 0.00000 0.00119 0.00119 3.81778 R11 4.97450 0.00001 0.00000 -0.00223 -0.00223 4.97227 R12 2.03337 0.00000 0.00000 -0.00004 -0.00004 2.03333 R13 2.03007 0.00000 0.00000 -0.00004 -0.00004 2.03002 R14 2.62455 0.00042 0.00000 0.00074 0.00074 2.62530 R15 2.62455 0.00042 0.00000 0.00074 0.00074 2.62530 R16 2.03309 0.00002 0.00000 -0.00005 -0.00005 2.03304 R17 2.03007 0.00000 0.00000 -0.00004 -0.00004 2.03002 R18 2.03337 0.00000 0.00000 -0.00004 -0.00004 2.03333 A1 1.98621 0.00001 0.00000 0.00030 0.00030 1.98651 A2 2.07604 0.00000 0.00000 0.00109 0.00109 2.07713 A3 1.75530 0.00000 0.00000 -0.00015 -0.00015 1.75515 A4 2.07554 0.00001 0.00000 -0.00088 -0.00088 2.07466 A5 1.68394 -0.00004 0.00000 -0.00058 -0.00059 1.68335 A6 1.77783 0.00001 0.00000 -0.00021 -0.00021 1.77762 A7 1.19994 0.00001 0.00000 0.00140 0.00139 1.20133 A8 2.10451 -0.00004 0.00000 -0.00156 -0.00156 2.10295 A9 2.06212 0.00002 0.00000 0.00080 0.00080 2.06292 A10 2.06212 0.00002 0.00000 0.00080 0.00080 2.06292 A11 2.07554 0.00001 0.00000 -0.00088 -0.00088 2.07466 A12 2.07604 0.00000 0.00000 0.00109 0.00109 2.07713 A13 1.77783 0.00001 0.00000 -0.00021 -0.00021 1.77762 A14 1.98621 0.00001 0.00000 0.00030 0.00030 1.98651 A15 1.68394 -0.00004 0.00000 -0.00058 -0.00059 1.68335 A16 1.75530 0.00000 0.00000 -0.00015 -0.00015 1.75515 A17 1.19994 0.00001 0.00000 0.00140 0.00139 1.20133 A18 1.75530 0.00000 0.00000 -0.00015 -0.00015 1.75515 A19 1.68394 -0.00004 0.00000 -0.00058 -0.00059 1.68335 A20 1.77783 0.00001 0.00000 -0.00021 -0.00021 1.77762 A21 1.98621 0.00001 0.00000 0.00030 0.00030 1.98651 A22 2.07604 0.00000 0.00000 0.00109 0.00109 2.07713 A23 2.07554 0.00001 0.00000 -0.00088 -0.00088 2.07466 A24 1.19994 0.00001 0.00000 0.00140 0.00139 1.20133 A25 2.10451 -0.00004 0.00000 -0.00156 -0.00156 2.10295 A26 2.06212 0.00002 0.00000 0.00080 0.00080 2.06292 A27 2.06212 0.00002 0.00000 0.00080 0.00080 2.06292 A28 1.77783 0.00001 0.00000 -0.00021 -0.00021 1.77762 A29 1.68394 -0.00004 0.00000 -0.00058 -0.00059 1.68335 A30 1.75530 0.00000 0.00000 -0.00015 -0.00015 1.75515 A31 2.07554 0.00001 0.00000 -0.00088 -0.00088 2.07466 A32 2.07604 0.00000 0.00000 0.00109 0.00109 2.07713 A33 1.98621 0.00001 0.00000 0.00030 0.00030 1.98651 A34 1.19994 0.00001 0.00000 0.00140 0.00139 1.20133 D1 1.39983 -0.00003 0.00000 0.00032 0.00032 1.40016 D2 -2.30039 0.00000 0.00000 0.00089 0.00089 -2.29949 D3 -0.38034 0.00001 0.00000 0.00097 0.00098 -0.37936 D4 3.10138 0.00000 0.00000 0.00126 0.00126 3.10263 D5 0.31458 0.00000 0.00000 0.00097 0.00097 0.31555 D6 -0.62742 0.00003 0.00000 0.00227 0.00227 -0.62514 D7 2.86897 0.00004 0.00000 0.00199 0.00199 2.87096 D8 1.19384 -0.00001 0.00000 0.00113 0.00113 1.19496 D9 -1.59296 -0.00001 0.00000 0.00084 0.00084 -1.59212 D10 1.03736 -0.00004 0.00000 -0.00398 -0.00398 1.03338 D11 -0.98279 -0.00004 0.00000 -0.00410 -0.00410 -0.98690 D12 -3.10183 -0.00004 0.00000 -0.00293 -0.00293 -3.10476 D13 -0.98279 -0.00004 0.00000 -0.00410 -0.00410 -0.98690 D14 -3.00295 -0.00004 0.00000 -0.00422 -0.00422 -3.00717 D15 1.16121 -0.00004 0.00000 -0.00305 -0.00305 1.15815 D16 -3.10183 -0.00004 0.00000 -0.00293 -0.00293 -3.10476 D17 1.16121 -0.00004 0.00000 -0.00305 -0.00305 1.15815 D18 -0.95783 -0.00004 0.00000 -0.00189 -0.00189 -0.95971 D19 0.82556 -0.00003 0.00000 -0.00284 -0.00284 0.82273 D20 0.62742 -0.00003 0.00000 -0.00227 -0.00227 0.62514 D21 -3.10138 0.00000 0.00000 -0.00126 -0.00126 -3.10263 D22 -1.19384 0.00001 0.00000 -0.00113 -0.00113 -1.19496 D23 -2.86897 -0.00004 0.00000 -0.00199 -0.00199 -2.87096 D24 -0.31458 0.00000 0.00000 -0.00097 -0.00097 -0.31555 D25 1.59296 0.00001 0.00000 -0.00084 -0.00084 1.59212 D26 2.30039 0.00000 0.00000 -0.00089 -0.00089 2.29949 D27 -1.39983 0.00003 0.00000 -0.00032 -0.00032 -1.40016 D28 0.38034 -0.00001 0.00000 -0.00097 -0.00098 0.37936 D29 0.95783 0.00004 0.00000 0.00189 0.00189 0.95971 D30 -1.16121 0.00004 0.00000 0.00305 0.00305 -1.15815 D31 3.10183 0.00004 0.00000 0.00293 0.00293 3.10476 D32 -1.16121 0.00004 0.00000 0.00305 0.00305 -1.15815 D33 3.00295 0.00004 0.00000 0.00422 0.00422 3.00717 D34 0.98279 0.00004 0.00000 0.00410 0.00410 0.98690 D35 3.10183 0.00004 0.00000 0.00293 0.00293 3.10476 D36 0.98279 0.00004 0.00000 0.00410 0.00410 0.98690 D37 -1.03736 0.00004 0.00000 0.00398 0.00398 -1.03338 D38 -0.82556 0.00003 0.00000 0.00284 0.00284 -0.82273 D39 -0.38034 0.00001 0.00000 0.00097 0.00098 -0.37936 D40 1.39983 -0.00003 0.00000 0.00032 0.00032 1.40016 D41 -2.30039 0.00000 0.00000 0.00089 0.00089 -2.29949 D42 1.19384 -0.00001 0.00000 0.00113 0.00113 1.19496 D43 -1.59296 -0.00001 0.00000 0.00084 0.00084 -1.59212 D44 3.10138 0.00000 0.00000 0.00126 0.00126 3.10263 D45 0.31458 0.00000 0.00000 0.00097 0.00097 0.31555 D46 -0.62742 0.00003 0.00000 0.00227 0.00227 -0.62514 D47 2.86897 0.00004 0.00000 0.00199 0.00199 2.87096 D48 -1.19384 0.00001 0.00000 -0.00113 -0.00113 -1.19496 D49 0.62742 -0.00003 0.00000 -0.00227 -0.00227 0.62514 D50 -3.10138 0.00000 0.00000 -0.00126 -0.00126 -3.10263 D51 1.59296 0.00001 0.00000 -0.00084 -0.00084 1.59212 D52 -2.86897 -0.00004 0.00000 -0.00199 -0.00199 -2.87096 D53 -0.31458 0.00000 0.00000 -0.00097 -0.00097 -0.31555 D54 0.38034 -0.00001 0.00000 -0.00097 -0.00098 0.37936 D55 2.30039 0.00000 0.00000 -0.00089 -0.00089 2.29949 D56 -1.39983 0.00003 0.00000 -0.00032 -0.00032 -1.40016 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.004616 0.001800 NO RMS Displacement 0.001279 0.001200 NO Predicted change in Energy=-2.287673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520595 0.865659 1.206083 2 1 0 -0.174448 1.303989 2.125762 3 1 0 -1.495480 0.420176 1.277773 4 6 0 -0.129722 1.433630 0.000000 5 6 0 -0.520595 0.865659 -1.206083 6 1 0 0.722081 2.090790 0.000000 7 1 0 -1.495480 0.420176 -1.277773 8 1 0 -0.174448 1.303989 -2.125762 9 6 0 0.520595 -0.865659 1.206083 10 1 0 0.174448 -1.303989 2.125762 11 1 0 1.495480 -0.420176 1.277773 12 6 0 0.129722 -1.433630 0.000000 13 6 0 0.520595 -0.865659 -1.206083 14 1 0 -0.722081 -2.090790 0.000000 15 1 0 1.495480 -0.420176 -1.277773 16 1 0 0.174448 -1.303989 -2.125762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074242 1.801482 0.000000 4 C 1.389247 2.130181 2.127225 0.000000 5 C 2.412166 3.378335 2.705253 1.389247 0.000000 6 H 2.121279 2.437557 3.056343 1.075839 2.121279 7 H 2.705253 3.756369 2.555546 2.127225 1.074242 8 H 3.378335 4.251525 3.756369 2.130181 1.075993 9 C 2.020283 2.456882 2.392295 2.676617 3.146440 10 H 2.456882 2.631213 2.545681 3.479360 4.036292 11 H 2.392295 2.545681 3.106773 2.776794 3.447822 12 C 2.676617 3.479360 2.776794 2.878973 2.676617 13 C 3.146440 4.036292 3.447822 2.676617 2.020283 14 H 3.199348 4.042684 2.921609 3.573853 3.199348 15 H 3.447822 4.164788 4.022792 2.776794 2.392295 16 H 4.036292 4.999874 4.164788 3.479360 2.456882 6 7 8 9 10 6 H 0.000000 7 H 3.056343 0.000000 8 H 2.437557 1.801482 0.000000 9 C 3.199348 3.447822 4.036292 0.000000 10 H 4.042684 4.164788 4.999874 1.075993 0.000000 11 H 2.921609 4.022792 4.164788 1.074242 1.801482 12 C 3.573853 2.776794 3.479360 1.389247 2.130181 13 C 3.199348 2.392295 2.456882 2.412166 3.378335 14 H 4.423937 2.921609 4.042684 2.121279 2.437557 15 H 2.921609 3.106773 2.545681 2.705253 3.756369 16 H 4.042684 2.545681 2.631213 3.378335 4.251525 11 12 13 14 15 11 H 0.000000 12 C 2.127225 0.000000 13 C 2.705253 1.389247 0.000000 14 H 3.056343 1.075839 2.121279 0.000000 15 H 2.555546 2.127225 1.074242 3.056343 0.000000 16 H 3.756369 2.130181 1.075993 2.437557 1.801482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010141 1.206083 2 1 0 0.522539 1.207383 2.125762 3 1 0 -1.065034 1.130802 1.277773 4 6 0 0.627680 1.295430 0.000000 5 6 0 0.000000 1.010141 -1.206083 6 1 0 1.696329 1.419603 0.000000 7 1 0 -1.065034 1.130802 -1.277773 8 1 0 0.522539 1.207383 -2.125762 9 6 0 0.000000 -1.010141 1.206083 10 1 0 -0.522539 -1.207383 2.125762 11 1 0 1.065034 -1.130802 1.277773 12 6 0 -0.627680 -1.295430 0.000000 13 6 0 0.000000 -1.010141 -1.206083 14 1 0 -1.696329 -1.419603 0.000000 15 1 0 1.065034 -1.130802 -1.277773 16 1 0 -0.522539 -1.207383 -2.125762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911257 4.0341040 2.4719923 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7687101051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "C:\G09W\Scratch\New folder\optimization chiar method b attempt 9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000097 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322445 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 0.000008235 0.000014898 0.000035555 2 1 -0.000005297 0.000008830 -0.000001700 3 1 0.000004845 -0.000010972 0.000005966 4 6 -0.000005099 0.000010187 0.000000000 5 6 0.000008235 0.000014898 -0.000035555 6 1 0.000007320 -0.000000543 0.000000000 7 1 0.000004845 -0.000010972 -0.000005966 8 1 -0.000005297 0.000008830 0.000001700 9 6 -0.000008235 -0.000014898 0.000035555 10 1 0.000005297 -0.000008830 -0.000001700 11 1 -0.000004845 0.000010972 0.000005966 12 6 0.000005099 -0.000010187 0.000000000 13 6 -0.000008235 -0.000014898 -0.000035555 14 1 -0.000007320 0.000000543 0.000000000 15 1 -0.000004845 0.000010972 -0.000005966 16 1 0.000005297 -0.000008830 0.000001700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035555 RMS 0.000012696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036855 RMS 0.000008251 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07236 0.00672 0.00805 0.01230 0.01302 Eigenvalues --- 0.01377 0.01457 0.01549 0.01584 0.02182 Eigenvalues --- 0.02771 0.02841 0.03320 0.03404 0.04602 Eigenvalues --- 0.04669 0.04962 0.05418 0.05427 0.05566 Eigenvalues --- 0.05955 0.06055 0.08155 0.08746 0.12180 Eigenvalues --- 0.12667 0.13145 0.13244 0.19101 0.25865 Eigenvalues --- 0.30835 0.35535 0.35613 0.35718 0.36344 Eigenvalues --- 0.39035 0.39326 0.39810 0.39811 0.39912 Eigenvalues --- 0.39949 0.43997 Eigenvectors required to have negative eigenvalues: R10 R4 R14 R3 R15 1 0.43659 -0.43659 0.20918 0.20918 -0.20918 R6 R11 R5 D50 D21 1 -0.20918 0.15927 -0.15927 0.15417 0.15417 RFO step: Lambda0=0.000000000D+00 Lambda=-7.55083419D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016871 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.39D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62530 0.00004 0.00000 0.00008 0.00008 2.62538 R4 3.81778 0.00000 0.00000 0.00022 0.00022 3.81800 R5 4.97227 0.00001 0.00000 0.00085 0.00085 4.97312 R6 2.62530 0.00004 0.00000 0.00008 0.00008 2.62538 R7 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 3.81778 0.00000 0.00000 0.00022 0.00022 3.81800 R11 4.97227 0.00001 0.00000 0.00085 0.00085 4.97312 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R14 2.62530 0.00004 0.00000 0.00008 0.00008 2.62538 R15 2.62530 0.00004 0.00000 0.00008 0.00008 2.62538 R16 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98651 0.00000 0.00000 0.00003 0.00003 1.98653 A2 2.07713 0.00000 0.00000 -0.00010 -0.00010 2.07703 A3 1.75515 0.00000 0.00000 0.00011 0.00011 1.75526 A4 2.07466 0.00000 0.00000 0.00015 0.00015 2.07481 A5 1.68335 -0.00001 0.00000 -0.00021 -0.00021 1.68315 A6 1.77762 0.00000 0.00000 -0.00003 -0.00003 1.77759 A7 1.20133 0.00000 0.00000 -0.00020 -0.00020 1.20113 A8 2.10295 0.00001 0.00000 0.00023 0.00023 2.10318 A9 2.06292 0.00000 0.00000 -0.00011 -0.00011 2.06281 A10 2.06292 0.00000 0.00000 -0.00011 -0.00011 2.06281 A11 2.07466 0.00000 0.00000 0.00015 0.00015 2.07481 A12 2.07713 0.00000 0.00000 -0.00010 -0.00010 2.07703 A13 1.77762 0.00000 0.00000 -0.00003 -0.00003 1.77759 A14 1.98651 0.00000 0.00000 0.00003 0.00003 1.98653 A15 1.68335 -0.00001 0.00000 -0.00021 -0.00021 1.68315 A16 1.75515 0.00000 0.00000 0.00011 0.00011 1.75526 A17 1.20133 0.00000 0.00000 -0.00020 -0.00020 1.20113 A18 1.75515 0.00000 0.00000 0.00011 0.00011 1.75526 A19 1.68335 -0.00001 0.00000 -0.00021 -0.00021 1.68315 A20 1.77762 0.00000 0.00000 -0.00003 -0.00003 1.77759 A21 1.98651 0.00000 0.00000 0.00003 0.00003 1.98653 A22 2.07713 0.00000 0.00000 -0.00010 -0.00010 2.07703 A23 2.07466 0.00000 0.00000 0.00015 0.00015 2.07481 A24 1.20133 0.00000 0.00000 -0.00020 -0.00020 1.20113 A25 2.10295 0.00001 0.00000 0.00023 0.00023 2.10318 A26 2.06292 0.00000 0.00000 -0.00011 -0.00011 2.06281 A27 2.06292 0.00000 0.00000 -0.00011 -0.00011 2.06281 A28 1.77762 0.00000 0.00000 -0.00003 -0.00003 1.77759 A29 1.68335 -0.00001 0.00000 -0.00021 -0.00021 1.68315 A30 1.75515 0.00000 0.00000 0.00011 0.00011 1.75526 A31 2.07466 0.00000 0.00000 0.00015 0.00015 2.07481 A32 2.07713 0.00000 0.00000 -0.00010 -0.00010 2.07703 A33 1.98651 0.00000 0.00000 0.00003 0.00003 1.98653 A34 1.20133 0.00000 0.00000 -0.00020 -0.00020 1.20113 D1 1.40016 -0.00001 0.00000 -0.00022 -0.00022 1.39994 D2 -2.29949 0.00000 0.00000 -0.00004 -0.00004 -2.29953 D3 -0.37936 0.00000 0.00000 -0.00005 -0.00005 -0.37941 D4 3.10263 0.00000 0.00000 0.00003 0.00003 3.10266 D5 0.31555 0.00000 0.00000 0.00001 0.00001 0.31556 D6 -0.62514 0.00001 0.00000 0.00017 0.00017 -0.62497 D7 2.87096 0.00001 0.00000 0.00016 0.00016 2.87112 D8 1.19496 0.00000 0.00000 -0.00004 -0.00004 1.19492 D9 -1.59212 0.00000 0.00000 -0.00005 -0.00005 -1.59217 D10 1.03338 0.00000 0.00000 0.00039 0.00039 1.03377 D11 -0.98690 0.00000 0.00000 0.00040 0.00040 -0.98650 D12 -3.10476 0.00000 0.00000 0.00031 0.00031 -3.10445 D13 -0.98690 0.00000 0.00000 0.00040 0.00040 -0.98650 D14 -3.00717 0.00000 0.00000 0.00040 0.00040 -3.00677 D15 1.15815 0.00001 0.00000 0.00031 0.00031 1.15846 D16 -3.10476 0.00000 0.00000 0.00031 0.00031 -3.10445 D17 1.15815 0.00001 0.00000 0.00031 0.00031 1.15846 D18 -0.95971 0.00001 0.00000 0.00022 0.00022 -0.95949 D19 0.82273 0.00000 0.00000 0.00025 0.00025 0.82298 D20 0.62514 -0.00001 0.00000 -0.00017 -0.00017 0.62497 D21 -3.10263 0.00000 0.00000 -0.00003 -0.00003 -3.10266 D22 -1.19496 0.00000 0.00000 0.00004 0.00004 -1.19492 D23 -2.87096 -0.00001 0.00000 -0.00016 -0.00016 -2.87112 D24 -0.31555 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D25 1.59212 0.00000 0.00000 0.00005 0.00005 1.59217 D26 2.29949 0.00000 0.00000 0.00004 0.00004 2.29953 D27 -1.40016 0.00001 0.00000 0.00022 0.00022 -1.39994 D28 0.37936 0.00000 0.00000 0.00005 0.00005 0.37941 D29 0.95971 -0.00001 0.00000 -0.00022 -0.00022 0.95949 D30 -1.15815 -0.00001 0.00000 -0.00031 -0.00031 -1.15846 D31 3.10476 0.00000 0.00000 -0.00031 -0.00031 3.10445 D32 -1.15815 -0.00001 0.00000 -0.00031 -0.00031 -1.15846 D33 3.00717 0.00000 0.00000 -0.00040 -0.00040 3.00677 D34 0.98690 0.00000 0.00000 -0.00040 -0.00040 0.98650 D35 3.10476 0.00000 0.00000 -0.00031 -0.00031 3.10445 D36 0.98690 0.00000 0.00000 -0.00040 -0.00040 0.98650 D37 -1.03338 0.00000 0.00000 -0.00039 -0.00039 -1.03377 D38 -0.82273 0.00000 0.00000 -0.00025 -0.00025 -0.82298 D39 -0.37936 0.00000 0.00000 -0.00005 -0.00005 -0.37941 D40 1.40016 -0.00001 0.00000 -0.00022 -0.00022 1.39994 D41 -2.29949 0.00000 0.00000 -0.00004 -0.00004 -2.29953 D42 1.19496 0.00000 0.00000 -0.00004 -0.00004 1.19492 D43 -1.59212 0.00000 0.00000 -0.00005 -0.00005 -1.59217 D44 3.10263 0.00000 0.00000 0.00003 0.00003 3.10266 D45 0.31555 0.00000 0.00000 0.00001 0.00001 0.31556 D46 -0.62514 0.00001 0.00000 0.00017 0.00017 -0.62497 D47 2.87096 0.00001 0.00000 0.00016 0.00016 2.87112 D48 -1.19496 0.00000 0.00000 0.00004 0.00004 -1.19492 D49 0.62514 -0.00001 0.00000 -0.00017 -0.00017 0.62497 D50 -3.10263 0.00000 0.00000 -0.00003 -0.00003 -3.10266 D51 1.59212 0.00000 0.00000 0.00005 0.00005 1.59217 D52 -2.87096 -0.00001 0.00000 -0.00016 -0.00016 -2.87112 D53 -0.31555 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D54 0.37936 0.00000 0.00000 0.00005 0.00005 0.37941 D55 2.29949 0.00000 0.00000 0.00004 0.00004 2.29953 D56 -1.40016 0.00001 0.00000 0.00022 0.00022 -1.39994 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-3.775406D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0203 -DE/DX = 0.0 ! ! R5 R(2,10) 2.6312 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0758 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,8) 1.076 -DE/DX = 0.0 ! ! R10 R(5,13) 2.0203 -DE/DX = 0.0 ! ! R11 R(8,16) 2.6312 -DE/DX = 0.0 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8185 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0109 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5627 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8692 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4491 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8503 -DE/DX = 0.0 ! ! A7 A(1,2,10) 68.8311 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.49 -DE/DX = 0.0 ! ! A9 A(1,4,6) 118.1964 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1964 -DE/DX = 0.0 ! ! A11 A(4,5,7) 118.8692 -DE/DX = 0.0 ! ! A12 A(4,5,8) 119.0109 -DE/DX = 0.0 ! ! A13 A(4,5,13) 101.8503 -DE/DX = 0.0 ! ! A14 A(7,5,8) 113.8185 -DE/DX = 0.0 ! ! A15 A(7,5,13) 96.4491 -DE/DX = 0.0 ! ! A16 A(8,5,13) 100.5627 -DE/DX = 0.0 ! ! A17 A(5,8,16) 68.8311 -DE/DX = 0.0 ! ! A18 A(1,9,10) 100.5627 -DE/DX = 0.0 ! ! A19 A(1,9,11) 96.4491 -DE/DX = 0.0 ! ! A20 A(1,9,12) 101.8503 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8185 -DE/DX = 0.0 ! ! A22 A(10,9,12) 119.0109 -DE/DX = 0.0 ! ! A23 A(11,9,12) 118.8692 -DE/DX = 0.0 ! ! A24 A(2,10,9) 68.8311 -DE/DX = 0.0 ! ! A25 A(9,12,13) 120.49 -DE/DX = 0.0 ! ! A26 A(9,12,14) 118.1964 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.1964 -DE/DX = 0.0 ! ! A28 A(5,13,12) 101.8503 -DE/DX = 0.0 ! ! A29 A(5,13,15) 96.4491 -DE/DX = 0.0 ! ! A30 A(5,13,16) 100.5627 -DE/DX = 0.0 ! ! A31 A(12,13,15) 118.8692 -DE/DX = 0.0 ! ! A32 A(12,13,16) 119.0109 -DE/DX = 0.0 ! ! A33 A(15,13,16) 113.8185 -DE/DX = 0.0 ! ! A34 A(8,16,13) 68.8311 -DE/DX = 0.0 ! ! D1 D(3,1,2,10) 80.2232 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -131.7512 -DE/DX = 0.0 ! ! D3 D(9,1,2,10) -21.7357 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 177.7678 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 18.0797 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -35.8181 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 164.4938 -DE/DX = 0.0 ! ! D8 D(9,1,4,5) 68.4664 -DE/DX = 0.0 ! ! D9 D(9,1,4,6) -91.2217 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 59.2083 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -56.5449 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) -177.8896 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) -56.5449 -DE/DX = 0.0 ! ! D14 D(3,1,9,11) -172.2982 -DE/DX = 0.0 ! ! D15 D(3,1,9,12) 66.3571 -DE/DX = 0.0 ! ! D16 D(4,1,9,10) -177.8896 -DE/DX = 0.0 ! ! D17 D(4,1,9,11) 66.3571 -DE/DX = 0.0 ! ! D18 D(4,1,9,12) -54.9875 -DE/DX = 0.0 ! ! D19 D(1,2,10,9) 47.1388 -DE/DX = 0.0 ! ! D20 D(1,4,5,7) 35.8181 -DE/DX = 0.0 ! ! D21 D(1,4,5,8) -177.7678 -DE/DX = 0.0 ! ! D22 D(1,4,5,13) -68.4664 -DE/DX = 0.0 ! ! D23 D(6,4,5,7) -164.4938 -DE/DX = 0.0 ! ! D24 D(6,4,5,8) -18.0797 -DE/DX = 0.0 ! ! D25 D(6,4,5,13) 91.2217 -DE/DX = 0.0 ! ! D26 D(4,5,8,16) 131.7512 -DE/DX = 0.0 ! ! D27 D(7,5,8,16) -80.2232 -DE/DX = 0.0 ! ! D28 D(13,5,8,16) 21.7357 -DE/DX = 0.0 ! ! D29 D(4,5,13,12) 54.9875 -DE/DX = 0.0 ! ! D30 D(4,5,13,15) -66.3571 -DE/DX = 0.0 ! ! D31 D(4,5,13,16) 177.8896 -DE/DX = 0.0 ! ! D32 D(7,5,13,12) -66.3571 -DE/DX = 0.0 ! ! D33 D(7,5,13,15) 172.2982 -DE/DX = 0.0 ! ! D34 D(7,5,13,16) 56.5449 -DE/DX = 0.0 ! ! D35 D(8,5,13,12) 177.8896 -DE/DX = 0.0 ! ! D36 D(8,5,13,15) 56.5449 -DE/DX = 0.0 ! ! D37 D(8,5,13,16) -59.2083 -DE/DX = 0.0 ! ! D38 D(5,8,16,13) -47.1388 -DE/DX = 0.0 ! ! D39 D(1,9,10,2) -21.7357 -DE/DX = 0.0 ! ! D40 D(11,9,10,2) 80.2232 -DE/DX = 0.0 ! ! D41 D(12,9,10,2) -131.7512 -DE/DX = 0.0 ! ! D42 D(1,9,12,13) 68.4664 -DE/DX = 0.0 ! ! D43 D(1,9,12,14) -91.2217 -DE/DX = 0.0 ! ! D44 D(10,9,12,13) 177.7678 -DE/DX = 0.0 ! ! D45 D(10,9,12,14) 18.0797 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -35.8181 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 164.4938 -DE/DX = 0.0 ! ! D48 D(9,12,13,5) -68.4664 -DE/DX = 0.0 ! ! D49 D(9,12,13,15) 35.8181 -DE/DX = 0.0 ! ! D50 D(9,12,13,16) -177.7678 -DE/DX = 0.0 ! ! D51 D(14,12,13,5) 91.2217 -DE/DX = 0.0 ! ! D52 D(14,12,13,15) -164.4938 -DE/DX = 0.0 ! ! D53 D(14,12,13,16) -18.0797 -DE/DX = 0.0 ! ! D54 D(5,13,16,8) 21.7357 -DE/DX = 0.0 ! ! D55 D(12,13,16,8) 131.7512 -DE/DX = 0.0 ! ! D56 D(15,13,16,8) -80.2232 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520595 0.865659 1.206083 2 1 0 -0.174448 1.303989 2.125762 3 1 0 -1.495480 0.420176 1.277773 4 6 0 -0.129722 1.433630 0.000000 5 6 0 -0.520595 0.865659 -1.206083 6 1 0 0.722081 2.090790 0.000000 7 1 0 -1.495480 0.420176 -1.277773 8 1 0 -0.174448 1.303989 -2.125762 9 6 0 0.520595 -0.865659 1.206083 10 1 0 0.174448 -1.303989 2.125762 11 1 0 1.495480 -0.420176 1.277773 12 6 0 0.129722 -1.433630 0.000000 13 6 0 0.520595 -0.865659 -1.206083 14 1 0 -0.722081 -2.090790 0.000000 15 1 0 1.495480 -0.420176 -1.277773 16 1 0 0.174448 -1.303989 -2.125762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074242 1.801482 0.000000 4 C 1.389247 2.130181 2.127225 0.000000 5 C 2.412166 3.378335 2.705253 1.389247 0.000000 6 H 2.121279 2.437557 3.056343 1.075839 2.121279 7 H 2.705253 3.756369 2.555546 2.127225 1.074242 8 H 3.378335 4.251525 3.756369 2.130181 1.075993 9 C 2.020283 2.456882 2.392295 2.676617 3.146440 10 H 2.456882 2.631213 2.545681 3.479360 4.036292 11 H 2.392295 2.545681 3.106773 2.776794 3.447822 12 C 2.676617 3.479360 2.776794 2.878973 2.676617 13 C 3.146440 4.036292 3.447822 2.676617 2.020283 14 H 3.199348 4.042684 2.921609 3.573853 3.199348 15 H 3.447822 4.164788 4.022792 2.776794 2.392295 16 H 4.036292 4.999874 4.164788 3.479360 2.456882 6 7 8 9 10 6 H 0.000000 7 H 3.056343 0.000000 8 H 2.437557 1.801482 0.000000 9 C 3.199348 3.447822 4.036292 0.000000 10 H 4.042684 4.164788 4.999874 1.075993 0.000000 11 H 2.921609 4.022792 4.164788 1.074242 1.801482 12 C 3.573853 2.776794 3.479360 1.389247 2.130181 13 C 3.199348 2.392295 2.456882 2.412166 3.378335 14 H 4.423937 2.921609 4.042684 2.121279 2.437557 15 H 2.921609 3.106773 2.545681 2.705253 3.756369 16 H 4.042684 2.545681 2.631213 3.378335 4.251525 11 12 13 14 15 11 H 0.000000 12 C 2.127225 0.000000 13 C 2.705253 1.389247 0.000000 14 H 3.056343 1.075839 2.121279 0.000000 15 H 2.555546 2.127225 1.074242 3.056343 0.000000 16 H 3.756369 2.130181 1.075993 2.437557 1.801482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010141 1.206083 2 1 0 0.522539 1.207383 2.125762 3 1 0 -1.065034 1.130802 1.277773 4 6 0 0.627680 1.295430 0.000000 5 6 0 0.000000 1.010141 -1.206083 6 1 0 1.696329 1.419603 0.000000 7 1 0 -1.065034 1.130802 -1.277773 8 1 0 0.522539 1.207383 -2.125762 9 6 0 0.000000 -1.010141 1.206083 10 1 0 -0.522539 -1.207383 2.125762 11 1 0 1.065034 -1.130802 1.277773 12 6 0 -0.627680 -1.295430 0.000000 13 6 0 0.000000 -1.010141 -1.206083 14 1 0 -1.696329 -1.419603 0.000000 15 1 0 1.065034 -1.130802 -1.277773 16 1 0 -0.522539 -1.207383 -2.125762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911257 4.0341040 2.4719923 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10057 -1.03226 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65472 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57220 -0.52887 -0.50794 -0.50758 -0.50296 Alpha occ. eigenvalues -- -0.47901 -0.33714 -0.28103 Alpha virt. eigenvalues -- 0.14414 0.20684 0.28002 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34110 0.37758 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41868 0.53031 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57352 0.88004 0.88849 0.89365 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98262 1.06962 1.07134 Alpha virt. eigenvalues -- 1.07493 1.09165 1.12126 1.14696 1.20029 Alpha virt. eigenvalues -- 1.26123 1.28950 1.29573 1.31547 1.33177 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40630 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45979 1.48861 1.61260 1.62743 1.67691 Alpha virt. eigenvalues -- 1.77720 1.95852 2.00066 2.28239 2.30827 Alpha virt. eigenvalues -- 2.75447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373250 0.387642 0.397092 0.438447 -0.112920 -0.042367 2 H 0.387642 0.471751 -0.024074 -0.044474 0.003387 -0.002377 3 H 0.397092 -0.024074 0.474403 -0.049741 0.000554 0.002274 4 C 0.438447 -0.044474 -0.049741 5.303840 0.438447 0.407693 5 C -0.112920 0.003387 0.000554 0.438447 5.373250 -0.042367 6 H -0.042367 -0.002377 0.002274 0.407693 -0.042367 0.468704 7 H 0.000554 -0.000042 0.001857 -0.049741 0.397092 0.002274 8 H 0.003387 -0.000062 -0.000042 -0.044474 0.387642 -0.002377 9 C 0.093316 -0.010562 -0.021006 -0.055838 -0.018461 0.000216 10 H -0.010562 -0.000293 -0.000563 0.001084 0.000187 -0.000016 11 H -0.021006 -0.000563 0.000959 -0.006390 0.000461 0.000398 12 C -0.055838 0.001084 -0.006390 -0.052670 -0.055838 0.000010 13 C -0.018461 0.000187 0.000461 -0.055838 0.093316 0.000216 14 H 0.000216 -0.000016 0.000398 0.000010 0.000216 0.000004 15 H 0.000461 -0.000011 -0.000005 -0.006390 -0.021006 0.000398 16 H 0.000187 0.000000 -0.000011 0.001084 -0.010562 -0.000016 7 8 9 10 11 12 1 C 0.000554 0.003387 0.093316 -0.010562 -0.021006 -0.055838 2 H -0.000042 -0.000062 -0.010562 -0.000293 -0.000563 0.001084 3 H 0.001857 -0.000042 -0.021006 -0.000563 0.000959 -0.006390 4 C -0.049741 -0.044474 -0.055838 0.001084 -0.006390 -0.052670 5 C 0.397092 0.387642 -0.018461 0.000187 0.000461 -0.055838 6 H 0.002274 -0.002377 0.000216 -0.000016 0.000398 0.000010 7 H 0.474403 -0.024074 0.000461 -0.000011 -0.000005 -0.006390 8 H -0.024074 0.471751 0.000187 0.000000 -0.000011 0.001084 9 C 0.000461 0.000187 5.373250 0.387642 0.397092 0.438447 10 H -0.000011 0.000000 0.387642 0.471751 -0.024074 -0.044474 11 H -0.000005 -0.000011 0.397092 -0.024074 0.474403 -0.049741 12 C -0.006390 0.001084 0.438447 -0.044474 -0.049741 5.303840 13 C -0.021006 -0.010562 -0.112920 0.003387 0.000554 0.438447 14 H 0.000398 -0.000016 -0.042367 -0.002377 0.002274 0.407693 15 H 0.000959 -0.000563 0.000554 -0.000042 0.001857 -0.049741 16 H -0.000563 -0.000293 0.003387 -0.000062 -0.000042 -0.044474 13 14 15 16 1 C -0.018461 0.000216 0.000461 0.000187 2 H 0.000187 -0.000016 -0.000011 0.000000 3 H 0.000461 0.000398 -0.000005 -0.000011 4 C -0.055838 0.000010 -0.006390 0.001084 5 C 0.093316 0.000216 -0.021006 -0.010562 6 H 0.000216 0.000004 0.000398 -0.000016 7 H -0.021006 0.000398 0.000959 -0.000563 8 H -0.010562 -0.000016 -0.000563 -0.000293 9 C -0.112920 -0.042367 0.000554 0.003387 10 H 0.003387 -0.002377 -0.000042 -0.000062 11 H 0.000554 0.002274 0.001857 -0.000042 12 C 0.438447 0.407693 -0.049741 -0.044474 13 C 5.373250 -0.042367 0.397092 0.387642 14 H -0.042367 0.468704 0.002274 -0.002377 15 H 0.397092 0.002274 0.474403 -0.024074 16 H 0.387642 -0.002377 -0.024074 0.471751 Mulliken charges: 1 1 C -0.433400 2 H 0.218422 3 H 0.223834 4 C -0.225048 5 C -0.433400 6 H 0.207335 7 H 0.223834 8 H 0.218422 9 C -0.433400 10 H 0.218422 11 H 0.223834 12 C -0.225048 13 C -0.433400 14 H 0.207335 15 H 0.223834 16 H 0.218422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017713 5 C 0.008857 9 C 0.008857 12 C -0.017713 13 C 0.008857 Electronic spatial extent (au): = 569.8346 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= -36.3650 YY= -44.8868 ZZ= -35.6425 XY= -0.0813 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5997 YY= -5.9220 ZZ= 3.3223 XY= -0.0813 XZ= 0.0000 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= -100.7328 YYYY= -393.3400 ZZZZ= -308.1772 XXXY= -29.5270 XXXZ= 0.0000 YYYX= -34.8493 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9700 XXZZ= -69.6007 YYZZ= -110.6962 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9824 N-N= 2.317687101051D+02 E-N=-1.001878678241D+03 KE= 2.312272771237D+02 Symmetry AG KE= 7.470573530027D+01 Symmetry BG KE= 3.950887156528D+01 Symmetry AU KE= 4.131945973914D+01 Symmetry BU KE= 7.569321051906D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RHF|3-21G|C6H10|IPM12|27-Nov-2014|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-0.5205954456,0.8656593555,1 .206082915|H,-0.174448054,1.3039891921,2.1257624793|H,-1.4954804597,0. 420175855,1.2777728004|C,-0.1297224585,1.4336296366,0.|C,-0.5205954456 ,0.8656593555,-1.206082915|H,0.7220808964,2.090790345,0.|H,-1.49548045 97,0.420175855,-1.2777728004|H,-0.174448054,1.3039891921,-2.1257624793 |C,0.5205954456,-0.8656593555,1.206082915|H,0.174448054,-1.3039891921, 2.1257624793|H,1.4954804597,-0.420175855,1.2777728004|C,0.1297224585,- 1.4336296366,0.|C,0.5205954456,-0.8656593555,-1.206082915|H,-0.7220808 964,-2.090790345,0.|H,1.4954804597,-0.420175855,-1.2777728004|H,0.1744 48054,-1.3039891921,-2.1257624793||Version=EM64W-G09RevD.01|State=1-AG |HF=-231.6193224|RMSD=2.740e-009|RMSF=1.270e-005|Dipole=0.,0.,0.|Quadr upole=0.3034475,-2.7735076,2.4700602,2.7698623,0.,0.|PG=C02H [SGH(C2H2 ),X(C4H8)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 27 17:01:50 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "C:\G09W\Scratch\New folder\optimization chiar method b attempt 9.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5205954456,0.8656593555,1.206082915 H,0,-0.174448054,1.3039891921,2.1257624793 H,0,-1.4954804597,0.420175855,1.2777728004 C,0,-0.1297224585,1.4336296366,0. C,0,-0.5205954456,0.8656593555,-1.206082915 H,0,0.7220808964,2.090790345,0. H,0,-1.4954804597,0.420175855,-1.2777728004 H,0,-0.174448054,1.3039891921,-2.1257624793 C,0,0.5205954456,-0.8656593555,1.206082915 H,0,0.174448054,-1.3039891921,2.1257624793 H,0,1.4954804597,-0.420175855,1.2777728004 C,0,0.1297224585,-1.4336296366,0. C,0,0.5205954456,-0.8656593555,-1.206082915 H,0,-0.7220808964,-2.090790345,0. H,0,1.4954804597,-0.420175855,-1.2777728004 H,0,0.174448054,-1.3039891921,-2.1257624793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0203 calculate D2E/DX2 analytically ! ! R5 R(2,10) 2.6312 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0758 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(5,13) 2.0203 calculate D2E/DX2 analytically ! ! R11 R(8,16) 2.6312 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8185 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0109 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5627 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8692 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4491 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8503 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 68.8311 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.49 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 118.1964 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.1964 calculate D2E/DX2 analytically ! ! A11 A(4,5,7) 118.8692 calculate D2E/DX2 analytically ! ! A12 A(4,5,8) 119.0109 calculate D2E/DX2 analytically ! ! A13 A(4,5,13) 101.8503 calculate D2E/DX2 analytically ! ! A14 A(7,5,8) 113.8185 calculate D2E/DX2 analytically ! ! A15 A(7,5,13) 96.4491 calculate D2E/DX2 analytically ! ! A16 A(8,5,13) 100.5627 calculate D2E/DX2 analytically ! ! A17 A(5,8,16) 68.8311 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 100.5627 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 96.4491 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 101.8503 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 113.8185 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 119.0109 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 118.8692 calculate D2E/DX2 analytically ! ! A24 A(2,10,9) 68.8311 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 120.49 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 118.1964 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.1964 calculate D2E/DX2 analytically ! ! A28 A(5,13,12) 101.8503 calculate D2E/DX2 analytically ! ! A29 A(5,13,15) 96.4491 calculate D2E/DX2 analytically ! ! A30 A(5,13,16) 100.5627 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 118.8692 calculate D2E/DX2 analytically ! ! A32 A(12,13,16) 119.0109 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 113.8185 calculate D2E/DX2 analytically ! ! A34 A(8,16,13) 68.8311 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,10) 80.2232 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -131.7512 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,10) -21.7357 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 177.7678 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 18.0797 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -35.8181 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 164.4938 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,5) 68.4664 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,6) -91.2217 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 59.2083 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -56.5449 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) -177.8896 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,10) -56.5449 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,11) -172.2982 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,12) 66.3571 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,10) -177.8896 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,11) 66.3571 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,12) -54.9875 calculate D2E/DX2 analytically ! ! D19 D(1,2,10,9) 47.1388 calculate D2E/DX2 analytically ! ! D20 D(1,4,5,7) 35.8181 calculate D2E/DX2 analytically ! ! D21 D(1,4,5,8) -177.7678 calculate D2E/DX2 analytically ! ! D22 D(1,4,5,13) -68.4664 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,7) -164.4938 calculate D2E/DX2 analytically ! ! D24 D(6,4,5,8) -18.0797 calculate D2E/DX2 analytically ! ! D25 D(6,4,5,13) 91.2217 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,16) 131.7512 calculate D2E/DX2 analytically ! ! D27 D(7,5,8,16) -80.2232 calculate D2E/DX2 analytically ! ! D28 D(13,5,8,16) 21.7357 calculate D2E/DX2 analytically ! ! D29 D(4,5,13,12) 54.9875 calculate D2E/DX2 analytically ! ! D30 D(4,5,13,15) -66.3571 calculate D2E/DX2 analytically ! ! D31 D(4,5,13,16) 177.8896 calculate D2E/DX2 analytically ! ! D32 D(7,5,13,12) -66.3571 calculate D2E/DX2 analytically ! ! D33 D(7,5,13,15) 172.2982 calculate D2E/DX2 analytically ! ! D34 D(7,5,13,16) 56.5449 calculate D2E/DX2 analytically ! ! D35 D(8,5,13,12) 177.8896 calculate D2E/DX2 analytically ! ! D36 D(8,5,13,15) 56.5449 calculate D2E/DX2 analytically ! ! D37 D(8,5,13,16) -59.2083 calculate D2E/DX2 analytically ! ! D38 D(5,8,16,13) -47.1388 calculate D2E/DX2 analytically ! ! D39 D(1,9,10,2) -21.7357 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,2) 80.2232 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,2) -131.7512 calculate D2E/DX2 analytically ! ! D42 D(1,9,12,13) 68.4664 calculate D2E/DX2 analytically ! ! D43 D(1,9,12,14) -91.2217 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,13) 177.7678 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,14) 18.0797 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -35.8181 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 164.4938 calculate D2E/DX2 analytically ! ! D48 D(9,12,13,5) -68.4664 calculate D2E/DX2 analytically ! ! D49 D(9,12,13,15) 35.8181 calculate D2E/DX2 analytically ! ! D50 D(9,12,13,16) -177.7678 calculate D2E/DX2 analytically ! ! D51 D(14,12,13,5) 91.2217 calculate D2E/DX2 analytically ! ! D52 D(14,12,13,15) -164.4938 calculate D2E/DX2 analytically ! ! D53 D(14,12,13,16) -18.0797 calculate D2E/DX2 analytically ! ! D54 D(5,13,16,8) 21.7357 calculate D2E/DX2 analytically ! ! D55 D(12,13,16,8) 131.7512 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,8) -80.2232 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520595 0.865659 1.206083 2 1 0 -0.174448 1.303989 2.125762 3 1 0 -1.495480 0.420176 1.277773 4 6 0 -0.129722 1.433630 0.000000 5 6 0 -0.520595 0.865659 -1.206083 6 1 0 0.722081 2.090790 0.000000 7 1 0 -1.495480 0.420176 -1.277773 8 1 0 -0.174448 1.303989 -2.125762 9 6 0 0.520595 -0.865659 1.206083 10 1 0 0.174448 -1.303989 2.125762 11 1 0 1.495480 -0.420176 1.277773 12 6 0 0.129722 -1.433630 0.000000 13 6 0 0.520595 -0.865659 -1.206083 14 1 0 -0.722081 -2.090790 0.000000 15 1 0 1.495480 -0.420176 -1.277773 16 1 0 0.174448 -1.303989 -2.125762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074242 1.801482 0.000000 4 C 1.389247 2.130181 2.127225 0.000000 5 C 2.412166 3.378335 2.705253 1.389247 0.000000 6 H 2.121279 2.437557 3.056343 1.075839 2.121279 7 H 2.705253 3.756369 2.555546 2.127225 1.074242 8 H 3.378335 4.251525 3.756369 2.130181 1.075993 9 C 2.020283 2.456882 2.392295 2.676617 3.146440 10 H 2.456882 2.631213 2.545681 3.479360 4.036292 11 H 2.392295 2.545681 3.106773 2.776794 3.447822 12 C 2.676617 3.479360 2.776794 2.878973 2.676617 13 C 3.146440 4.036292 3.447822 2.676617 2.020283 14 H 3.199348 4.042684 2.921609 3.573853 3.199348 15 H 3.447822 4.164788 4.022792 2.776794 2.392295 16 H 4.036292 4.999874 4.164788 3.479360 2.456882 6 7 8 9 10 6 H 0.000000 7 H 3.056343 0.000000 8 H 2.437557 1.801482 0.000000 9 C 3.199348 3.447822 4.036292 0.000000 10 H 4.042684 4.164788 4.999874 1.075993 0.000000 11 H 2.921609 4.022792 4.164788 1.074242 1.801482 12 C 3.573853 2.776794 3.479360 1.389247 2.130181 13 C 3.199348 2.392295 2.456882 2.412166 3.378335 14 H 4.423937 2.921609 4.042684 2.121279 2.437557 15 H 2.921609 3.106773 2.545681 2.705253 3.756369 16 H 4.042684 2.545681 2.631213 3.378335 4.251525 11 12 13 14 15 11 H 0.000000 12 C 2.127225 0.000000 13 C 2.705253 1.389247 0.000000 14 H 3.056343 1.075839 2.121279 0.000000 15 H 2.555546 2.127225 1.074242 3.056343 0.000000 16 H 3.756369 2.130181 1.075993 2.437557 1.801482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010141 1.206083 2 1 0 0.522539 1.207383 2.125762 3 1 0 -1.065034 1.130802 1.277773 4 6 0 0.627680 1.295430 0.000000 5 6 0 0.000000 1.010141 -1.206083 6 1 0 1.696329 1.419603 0.000000 7 1 0 -1.065034 1.130802 -1.277773 8 1 0 0.522539 1.207383 -2.125762 9 6 0 0.000000 -1.010141 1.206083 10 1 0 -0.522539 -1.207383 2.125762 11 1 0 1.065034 -1.130802 1.277773 12 6 0 -0.627680 -1.295430 0.000000 13 6 0 0.000000 -1.010141 -1.206083 14 1 0 -1.696329 -1.419603 0.000000 15 1 0 1.065034 -1.130802 -1.277773 16 1 0 -0.522539 -1.207383 -2.125762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911257 4.0341040 2.4719923 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7687101051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "C:\G09W\Scratch\New folder\optimization chiar method b attempt 9.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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322445 A.U. after 1 cycles NFock= 1 Conv=0.22D-09 -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 symmetry-blocked form, NReq=4826247. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D+01 3.38D+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= 1.62D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.47D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 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 6.65D-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 6.79D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.07D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.42D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 4.65D-02 9.95D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 1.77D-03 1.80D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.28D-04 3.02D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.66D-06 3.01D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.60D-08 3.90D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.27D-10 3.23D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.20D-12 2.52D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.88D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 112 with 15 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10057 -1.03226 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65472 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57220 -0.52887 -0.50794 -0.50758 -0.50296 Alpha occ. eigenvalues -- -0.47901 -0.33714 -0.28103 Alpha virt. eigenvalues -- 0.14414 0.20684 0.28002 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34110 0.37758 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41868 0.53031 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57352 0.88004 0.88849 0.89365 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98262 1.06962 1.07134 Alpha virt. eigenvalues -- 1.07493 1.09165 1.12126 1.14696 1.20029 Alpha virt. eigenvalues -- 1.26123 1.28950 1.29573 1.31547 1.33177 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40630 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45979 1.48861 1.61260 1.62743 1.67691 Alpha virt. eigenvalues -- 1.77720 1.95852 2.00066 2.28239 2.30827 Alpha virt. eigenvalues -- 2.75447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373250 0.387642 0.397092 0.438447 -0.112920 -0.042367 2 H 0.387642 0.471751 -0.024074 -0.044474 0.003387 -0.002377 3 H 0.397092 -0.024074 0.474403 -0.049741 0.000554 0.002274 4 C 0.438447 -0.044474 -0.049741 5.303840 0.438447 0.407693 5 C -0.112920 0.003387 0.000554 0.438447 5.373250 -0.042367 6 H -0.042367 -0.002377 0.002274 0.407693 -0.042367 0.468704 7 H 0.000554 -0.000042 0.001857 -0.049741 0.397092 0.002274 8 H 0.003387 -0.000062 -0.000042 -0.044474 0.387642 -0.002377 9 C 0.093316 -0.010562 -0.021006 -0.055838 -0.018461 0.000216 10 H -0.010562 -0.000293 -0.000563 0.001084 0.000187 -0.000016 11 H -0.021006 -0.000563 0.000959 -0.006390 0.000461 0.000398 12 C -0.055838 0.001084 -0.006390 -0.052670 -0.055838 0.000010 13 C -0.018461 0.000187 0.000461 -0.055838 0.093316 0.000216 14 H 0.000216 -0.000016 0.000398 0.000010 0.000216 0.000004 15 H 0.000461 -0.000011 -0.000005 -0.006390 -0.021006 0.000398 16 H 0.000187 0.000000 -0.000011 0.001084 -0.010562 -0.000016 7 8 9 10 11 12 1 C 0.000554 0.003387 0.093316 -0.010562 -0.021006 -0.055838 2 H -0.000042 -0.000062 -0.010562 -0.000293 -0.000563 0.001084 3 H 0.001857 -0.000042 -0.021006 -0.000563 0.000959 -0.006390 4 C -0.049741 -0.044474 -0.055838 0.001084 -0.006390 -0.052670 5 C 0.397092 0.387642 -0.018461 0.000187 0.000461 -0.055838 6 H 0.002274 -0.002377 0.000216 -0.000016 0.000398 0.000010 7 H 0.474403 -0.024074 0.000461 -0.000011 -0.000005 -0.006390 8 H -0.024074 0.471751 0.000187 0.000000 -0.000011 0.001084 9 C 0.000461 0.000187 5.373250 0.387642 0.397092 0.438447 10 H -0.000011 0.000000 0.387642 0.471751 -0.024074 -0.044474 11 H -0.000005 -0.000011 0.397092 -0.024074 0.474403 -0.049741 12 C -0.006390 0.001084 0.438447 -0.044474 -0.049741 5.303840 13 C -0.021006 -0.010562 -0.112920 0.003387 0.000554 0.438447 14 H 0.000398 -0.000016 -0.042367 -0.002377 0.002274 0.407693 15 H 0.000959 -0.000563 0.000554 -0.000042 0.001857 -0.049741 16 H -0.000563 -0.000293 0.003387 -0.000062 -0.000042 -0.044474 13 14 15 16 1 C -0.018461 0.000216 0.000461 0.000187 2 H 0.000187 -0.000016 -0.000011 0.000000 3 H 0.000461 0.000398 -0.000005 -0.000011 4 C -0.055838 0.000010 -0.006390 0.001084 5 C 0.093316 0.000216 -0.021006 -0.010562 6 H 0.000216 0.000004 0.000398 -0.000016 7 H -0.021006 0.000398 0.000959 -0.000563 8 H -0.010562 -0.000016 -0.000563 -0.000293 9 C -0.112920 -0.042367 0.000554 0.003387 10 H 0.003387 -0.002377 -0.000042 -0.000062 11 H 0.000554 0.002274 0.001857 -0.000042 12 C 0.438447 0.407693 -0.049741 -0.044474 13 C 5.373250 -0.042367 0.397092 0.387642 14 H -0.042367 0.468704 0.002274 -0.002377 15 H 0.397092 0.002274 0.474403 -0.024074 16 H 0.387642 -0.002377 -0.024074 0.471751 Mulliken charges: 1 1 C -0.433400 2 H 0.218422 3 H 0.223834 4 C -0.225048 5 C -0.433400 6 H 0.207335 7 H 0.223834 8 H 0.218422 9 C -0.433400 10 H 0.218422 11 H 0.223834 12 C -0.225048 13 C -0.433400 14 H 0.207335 15 H 0.223834 16 H 0.218422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017713 5 C 0.008857 9 C 0.008857 12 C -0.017713 13 C 0.008857 APT charges: 1 1 C 0.084222 2 H 0.018033 3 H -0.009726 4 C -0.212535 5 C 0.084222 6 H 0.027476 7 H -0.009726 8 H 0.018033 9 C 0.084222 10 H 0.018033 11 H -0.009726 12 C -0.212535 13 C 0.084222 14 H 0.027476 15 H -0.009726 16 H 0.018033 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092530 4 C -0.185059 5 C 0.092530 9 C 0.092530 12 C -0.185059 13 C 0.092530 Electronic spatial extent (au): = 569.8346 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= -36.3650 YY= -44.8868 ZZ= -35.6425 XY= -0.0813 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5997 YY= -5.9220 ZZ= 3.3223 XY= -0.0813 XZ= 0.0000 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= -100.7328 YYYY= -393.3400 ZZZZ= -308.1772 XXXY= -29.5270 XXXZ= 0.0000 YYYX= -34.8493 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9700 XXZZ= -69.6007 YYZZ= -110.6962 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9824 N-N= 2.317687101051D+02 E-N=-1.001878678265D+03 KE= 2.312272771309D+02 Symmetry AG KE= 7.470573530479D+01 Symmetry BG KE= 3.950887156516D+01 Symmetry AU KE= 4.131945974036D+01 Symmetry BU KE= 7.569321052054D+01 Exact polarizability: 53.549 8.591 60.373 0.000 0.000 70.932 Approx polarizability: 50.680 10.864 59.065 0.000 0.000 69.181 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8375 -5.1774 -3.8296 -2.9040 0.0005 0.0016 Low frequencies --- 0.0076 209.5093 396.1294 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0200662 7.4835140 2.5588121 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.0000342 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 -- -817.8375 209.5093 396.1294 Red. masses -- 9.8883 2.2189 6.7671 Frc consts -- 3.8968 0.0574 0.6256 IR Inten -- 5.8641 1.5780 0.0000 Raman Activ -- 0.0000 0.0000 16.9049 Depolar (P) -- 0.7030 0.7382 0.3847 Depolar (U) -- 0.8256 0.8494 0.5556 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.43 -0.07 0.16 0.00 0.03 0.04 0.33 0.00 2 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 0.05 0.24 0.01 3 1 0.00 -0.21 -0.05 0.18 0.12 0.20 0.03 0.15 -0.02 4 6 0.00 0.00 0.13 0.00 0.00 -0.06 0.04 0.19 0.00 5 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 0.04 0.33 0.00 6 1 0.00 0.00 0.05 0.00 0.00 -0.21 0.03 0.26 0.00 7 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 0.03 0.15 0.02 8 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 0.05 0.24 -0.01 9 6 -0.05 -0.43 -0.07 -0.16 0.00 0.03 -0.04 -0.33 0.00 10 1 -0.04 0.01 0.02 -0.32 0.07 -0.05 -0.05 -0.24 0.01 11 1 0.00 0.21 -0.05 -0.18 -0.12 0.20 -0.03 -0.15 -0.02 12 6 0.00 0.00 0.13 0.00 0.00 -0.06 -0.04 -0.19 0.00 13 6 0.05 0.43 -0.07 0.16 0.00 0.03 -0.04 -0.33 0.00 14 1 0.00 0.00 0.05 0.00 0.00 -0.21 -0.03 -0.26 0.00 15 1 0.00 -0.21 -0.05 0.18 0.12 0.20 -0.03 -0.15 0.02 16 1 0.04 -0.01 0.02 0.32 -0.07 -0.05 -0.05 -0.24 -0.01 4 5 6 BG BU AG Frequencies -- 419.2495 422.0618 497.1427 Red. masses -- 4.3760 1.9979 1.8038 Frc consts -- 0.4532 0.2097 0.2627 IR Inten -- 0.0000 6.3580 0.0000 Raman Activ -- 17.2121 0.0000 3.8794 Depolar (P) -- 0.7500 0.7500 0.5420 Depolar (U) -- 0.8571 0.8571 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.20 0.17 0.05 -0.06 0.05 0.06 -0.02 0.09 2 1 0.09 0.14 0.14 0.16 -0.02 -0.02 0.29 -0.02 -0.04 3 1 0.02 0.26 0.23 0.04 -0.20 0.24 0.08 0.00 0.36 4 6 0.00 0.00 0.12 -0.11 0.12 0.00 -0.11 0.03 0.00 5 6 -0.01 -0.20 0.17 0.05 -0.06 -0.05 0.06 -0.02 -0.09 6 1 0.00 0.00 0.11 -0.15 0.42 0.00 -0.12 0.13 0.00 7 1 -0.02 -0.26 0.23 0.04 -0.20 -0.24 0.08 0.00 -0.36 8 1 -0.09 -0.14 0.14 0.16 -0.02 0.02 0.29 -0.02 0.04 9 6 0.01 0.20 -0.17 0.05 -0.06 -0.05 -0.06 0.02 0.09 10 1 0.09 0.14 -0.14 0.16 -0.02 0.02 -0.29 0.02 -0.04 11 1 0.02 0.26 -0.23 0.04 -0.20 -0.24 -0.08 0.00 0.36 12 6 0.00 0.00 -0.12 -0.11 0.12 0.00 0.11 -0.03 0.00 13 6 -0.01 -0.20 -0.17 0.05 -0.06 0.05 -0.06 0.02 -0.09 14 1 0.00 0.00 -0.11 -0.15 0.42 0.00 0.12 -0.13 0.00 15 1 -0.02 -0.26 -0.23 0.04 -0.20 0.24 -0.08 0.00 -0.36 16 1 -0.09 -0.14 -0.14 0.16 -0.02 -0.02 -0.29 0.02 0.04 7 8 9 BU AG BU Frequencies -- 528.1083 574.8043 876.2442 Red. masses -- 1.5775 2.6370 1.6032 Frc consts -- 0.2592 0.5133 0.7253 IR Inten -- 1.2923 0.0000 171.9795 Raman Activ -- 0.0000 36.2296 0.0000 Depolar (P) -- 0.0000 0.7495 0.7500 Depolar (U) -- 0.0000 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.07 0.07 -0.08 -0.05 0.02 0.04 0.02 2 1 0.23 -0.06 -0.03 -0.03 -0.05 0.01 -0.02 0.38 -0.03 3 1 0.04 0.18 0.27 0.06 -0.13 -0.11 -0.01 -0.14 -0.03 4 6 -0.07 -0.08 0.00 0.07 0.21 0.00 -0.02 -0.15 0.00 5 6 0.01 0.05 -0.07 0.07 -0.08 0.05 0.02 0.04 -0.02 6 1 -0.03 -0.36 0.00 0.02 0.59 0.00 -0.09 0.36 0.00 7 1 0.04 0.18 -0.27 0.06 -0.13 0.11 -0.01 -0.14 0.03 8 1 0.23 -0.06 0.03 -0.03 -0.05 -0.01 -0.02 0.38 0.03 9 6 0.01 0.05 -0.07 -0.07 0.08 -0.05 0.02 0.04 -0.02 10 1 0.23 -0.06 0.03 0.03 0.05 0.01 -0.02 0.38 0.03 11 1 0.04 0.18 -0.27 -0.06 0.13 -0.11 -0.01 -0.14 0.03 12 6 -0.07 -0.08 0.00 -0.07 -0.21 0.00 -0.02 -0.15 0.00 13 6 0.01 0.05 0.07 -0.07 0.08 0.05 0.02 0.04 0.02 14 1 -0.03 -0.36 0.00 -0.02 -0.59 0.00 -0.09 0.36 0.00 15 1 0.04 0.18 0.27 -0.06 0.13 0.11 -0.01 -0.14 -0.03 16 1 0.23 -0.06 -0.03 0.03 0.05 -0.01 -0.02 0.38 -0.03 10 11 12 AG AU BG Frequencies -- 876.7104 905.3454 909.6705 Red. masses -- 1.3914 1.1815 1.1448 Frc consts -- 0.6301 0.5706 0.5581 IR Inten -- 0.0000 30.2028 0.0000 Raman Activ -- 9.7428 0.0000 0.7406 Depolar (P) -- 0.7220 0.4702 0.7500 Depolar (U) -- 0.8386 0.6396 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.01 -0.03 -0.04 -0.05 -0.01 -0.03 2 1 0.07 -0.34 -0.02 0.05 -0.45 0.02 0.19 -0.26 -0.11 3 1 0.00 0.14 0.06 0.00 -0.19 0.03 0.00 0.30 0.20 4 6 -0.02 0.12 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 5 6 -0.02 0.00 0.04 -0.01 0.03 -0.04 0.05 0.01 -0.03 6 1 0.05 -0.44 0.00 0.00 0.00 0.11 0.00 0.00 0.06 7 1 0.00 0.14 -0.06 0.00 0.19 0.03 0.00 -0.30 0.20 8 1 0.07 -0.34 0.02 -0.05 0.45 0.02 -0.19 0.26 -0.11 9 6 0.02 0.00 -0.04 -0.01 0.03 -0.04 -0.05 -0.01 0.03 10 1 -0.07 0.34 -0.02 -0.05 0.45 0.02 0.19 -0.26 0.11 11 1 0.00 -0.14 0.06 0.00 0.19 0.03 0.00 0.30 -0.20 12 6 0.02 -0.12 0.00 0.00 0.00 0.06 0.00 0.00 0.02 13 6 0.02 0.00 0.04 0.01 -0.03 -0.04 0.05 0.01 0.03 14 1 -0.05 0.44 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 15 1 0.00 -0.14 -0.06 0.00 -0.19 0.03 0.00 -0.30 -0.20 16 1 -0.07 0.34 0.02 0.05 -0.45 0.02 -0.19 0.26 0.11 13 14 15 AU AG BU Frequencies -- 1019.1807 1087.2072 1097.1144 Red. masses -- 1.2972 1.9462 1.2727 Frc consts -- 0.7939 1.3553 0.9026 IR Inten -- 3.4754 0.0000 38.3804 Raman Activ -- 0.0000 36.4479 0.0000 Depolar (P) -- 0.3697 0.1284 0.7500 Depolar (U) -- 0.5398 0.2276 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.01 -0.01 0.03 -0.12 0.02 0.00 0.06 2 1 -0.21 0.07 0.15 0.24 -0.21 -0.22 -0.17 0.16 0.14 3 1 0.03 -0.25 -0.29 0.01 -0.03 0.09 -0.01 -0.25 -0.08 4 6 0.00 0.00 0.02 -0.03 -0.10 0.00 -0.02 0.05 0.00 5 6 -0.08 0.02 0.01 -0.01 0.03 0.12 0.02 0.00 -0.06 6 1 0.00 0.00 -0.20 -0.10 0.37 0.00 0.04 -0.45 0.00 7 1 -0.03 0.25 -0.29 0.01 -0.03 -0.09 -0.01 -0.25 0.08 8 1 0.21 -0.07 0.15 0.24 -0.21 0.22 -0.17 0.16 -0.14 9 6 -0.08 0.02 0.01 0.01 -0.03 -0.12 0.02 0.00 -0.06 10 1 0.21 -0.07 0.15 -0.24 0.21 -0.22 -0.17 0.16 -0.14 11 1 -0.03 0.25 -0.29 -0.01 0.03 0.09 -0.01 -0.25 0.08 12 6 0.00 0.00 0.02 0.03 0.10 0.00 -0.02 0.05 0.00 13 6 0.08 -0.02 0.01 0.01 -0.03 0.12 0.02 0.00 0.06 14 1 0.00 0.00 -0.20 0.10 -0.37 0.00 0.04 -0.45 0.00 15 1 0.03 -0.25 -0.29 -0.01 0.03 -0.09 -0.01 -0.25 -0.08 16 1 -0.21 0.07 0.15 -0.24 0.21 0.22 -0.17 0.16 0.14 16 17 18 BG BU AU Frequencies -- 1107.4502 1135.3852 1137.3850 Red. masses -- 1.0524 1.7033 1.0261 Frc consts -- 0.7604 1.2937 0.7821 IR Inten -- 0.0000 4.2643 2.7771 Raman Activ -- 3.5614 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0967 Depolar (U) -- 0.8571 0.0000 0.1764 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.02 -0.02 -0.11 0.00 -0.02 -0.01 2 1 -0.16 -0.22 0.16 0.17 0.28 -0.27 0.11 0.21 -0.12 3 1 0.03 0.22 -0.25 0.03 -0.05 0.02 -0.02 -0.36 0.18 4 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.01 0.02 -0.02 0.11 0.00 0.02 -0.01 6 1 0.00 0.00 -0.26 -0.03 -0.32 0.00 0.00 0.00 0.16 7 1 -0.03 -0.22 -0.25 0.03 -0.05 -0.02 0.02 0.36 0.18 8 1 0.16 0.22 0.16 0.17 0.28 0.27 -0.11 -0.21 -0.12 9 6 0.03 0.00 -0.01 0.02 -0.02 0.11 0.00 0.02 -0.01 10 1 -0.16 -0.22 -0.16 0.17 0.28 0.27 -0.11 -0.21 -0.12 11 1 0.03 0.22 0.25 0.03 -0.05 -0.02 0.02 0.36 0.18 12 6 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 0.00 13 6 -0.03 0.00 -0.01 0.02 -0.02 -0.11 0.00 -0.02 -0.01 14 1 0.00 0.00 0.26 -0.03 -0.32 0.00 0.00 0.00 0.16 15 1 -0.03 -0.22 0.25 0.03 -0.05 0.02 -0.02 -0.36 0.18 16 1 0.16 0.22 -0.16 0.17 0.28 -0.27 0.11 0.21 -0.12 19 20 21 AG AG BG Frequencies -- 1164.9931 1222.0340 1247.4272 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0054 1.0304 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9876 12.6412 7.7111 Depolar (P) -- 0.6648 0.0863 0.7500 Depolar (U) -- 0.7987 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.06 -0.04 -0.02 0.03 0.00 0.07 -0.01 2 1 0.10 0.39 -0.20 -0.02 -0.03 0.02 0.00 -0.36 0.06 3 1 0.03 0.16 -0.01 0.00 0.45 0.03 -0.04 -0.33 0.05 4 6 -0.03 0.04 0.00 0.04 -0.01 0.00 0.00 0.00 -0.02 5 6 0.01 -0.03 0.06 -0.04 -0.02 -0.03 0.00 -0.07 -0.01 6 1 -0.01 -0.20 0.00 0.00 0.29 0.00 0.00 0.00 0.01 7 1 0.03 0.16 0.01 0.00 0.45 -0.03 0.04 0.33 0.05 8 1 0.10 0.39 0.20 -0.02 -0.03 -0.02 0.00 0.36 0.06 9 6 -0.01 0.03 -0.06 0.04 0.02 0.03 0.00 0.07 0.01 10 1 -0.10 -0.39 -0.20 0.02 0.03 0.02 0.00 -0.36 -0.06 11 1 -0.03 -0.16 -0.01 0.00 -0.45 0.03 -0.04 -0.33 -0.05 12 6 0.03 -0.04 0.00 -0.04 0.01 0.00 0.00 0.00 0.02 13 6 -0.01 0.03 0.06 0.04 0.02 -0.03 0.00 -0.07 0.01 14 1 0.01 0.20 0.00 0.00 -0.29 0.00 0.00 0.00 -0.01 15 1 -0.03 -0.16 0.01 0.00 -0.45 -0.03 0.04 0.33 -0.05 16 1 -0.10 -0.39 0.20 0.02 0.03 -0.02 0.00 0.36 -0.06 22 23 24 BU AU AG Frequencies -- 1267.2240 1367.8390 1391.6089 Red. masses -- 1.3423 1.4592 1.8720 Frc consts -- 1.2700 1.6086 2.1360 IR Inten -- 6.1987 2.9349 0.0000 Raman Activ -- 0.0000 0.0000 23.9022 Depolar (P) -- 0.7500 0.7417 0.2107 Depolar (U) -- 0.8571 0.8517 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.04 0.05 -0.02 -0.05 -0.08 0.00 0.01 2 1 0.07 -0.26 -0.03 0.05 0.13 -0.09 0.09 0.10 -0.10 3 1 -0.04 -0.40 0.08 0.07 0.18 -0.19 -0.08 -0.18 0.39 4 6 0.01 -0.03 0.00 0.00 0.00 0.10 0.16 0.03 0.00 5 6 -0.01 0.07 0.04 -0.05 0.02 -0.05 -0.08 0.00 -0.01 6 1 0.00 -0.02 0.00 0.00 0.00 0.52 0.17 -0.03 0.00 7 1 -0.04 -0.40 -0.08 -0.07 -0.18 -0.19 -0.08 -0.18 -0.39 8 1 0.07 -0.26 0.03 -0.05 -0.13 -0.09 0.09 0.10 0.10 9 6 -0.01 0.07 0.04 -0.05 0.02 -0.05 0.08 0.00 0.01 10 1 0.07 -0.26 0.03 -0.05 -0.13 -0.09 -0.09 -0.10 -0.10 11 1 -0.04 -0.40 -0.08 -0.07 -0.18 -0.19 0.08 0.18 0.39 12 6 0.01 -0.03 0.00 0.00 0.00 0.10 -0.16 -0.03 0.00 13 6 -0.01 0.07 -0.04 0.05 -0.02 -0.05 0.08 0.00 -0.01 14 1 0.00 -0.02 0.00 0.00 0.00 0.52 -0.17 0.03 0.00 15 1 -0.04 -0.40 0.08 0.07 0.18 -0.19 0.08 0.18 -0.39 16 1 0.07 -0.26 -0.03 0.05 0.13 -0.09 -0.09 -0.10 0.10 25 26 27 BG BU AU Frequencies -- 1411.8469 1414.4817 1575.1990 Red. masses -- 1.3653 1.9621 1.4008 Frc consts -- 1.6034 2.3130 2.0478 IR Inten -- 0.0000 1.1735 4.9088 Raman Activ -- 26.1044 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.5253 Depolar (U) -- 0.8571 0.8571 0.6888 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 2 1 0.04 -0.06 -0.03 0.06 0.20 -0.09 0.24 0.06 -0.19 3 1 0.06 0.06 -0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 4 6 0.00 0.00 0.07 0.16 0.03 0.00 0.00 0.00 0.12 5 6 -0.06 -0.02 -0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 6 1 0.00 0.00 0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 7 1 -0.06 -0.06 -0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 8 1 -0.04 0.06 -0.03 0.06 0.20 0.09 -0.24 -0.06 -0.19 9 6 0.06 0.02 0.05 -0.09 -0.02 -0.03 0.03 0.02 -0.01 10 1 0.04 -0.06 0.03 0.06 0.20 0.09 -0.24 -0.06 -0.19 11 1 0.06 0.06 0.20 -0.07 -0.10 -0.38 0.03 -0.01 -0.14 12 6 0.00 0.00 -0.07 0.16 0.03 0.00 0.00 0.00 0.12 13 6 -0.06 -0.02 0.05 -0.09 -0.02 0.03 -0.03 -0.02 -0.01 14 1 0.00 0.00 -0.62 0.18 -0.02 0.00 0.00 0.00 -0.50 15 1 -0.06 -0.06 0.20 -0.07 -0.10 0.38 -0.03 0.01 -0.14 16 1 -0.04 0.06 0.03 0.06 0.20 -0.09 0.24 0.06 -0.19 28 29 30 BG AU BU Frequencies -- 1605.9515 1677.7315 1679.4697 Red. masses -- 1.2441 1.4324 1.2232 Frc consts -- 1.8905 2.3756 2.0328 IR Inten -- 0.0000 0.1986 11.5350 Raman Activ -- 18.3159 0.0000 0.0000 Depolar (P) -- 0.7500 0.7303 0.0000 Depolar (U) -- 0.8571 0.8441 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 -0.02 -0.07 -0.04 0.00 0.06 2 1 -0.30 0.01 0.19 -0.28 0.08 0.08 0.33 -0.01 -0.15 3 1 0.04 0.08 0.26 0.06 0.09 0.34 -0.06 -0.06 -0.33 4 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.02 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 0.02 -0.07 -0.04 0.00 -0.06 6 1 0.00 0.00 0.30 0.00 0.00 -0.21 0.03 0.00 0.00 7 1 -0.04 -0.08 0.26 -0.06 -0.09 0.34 -0.06 -0.06 0.33 8 1 0.30 -0.01 0.19 0.28 -0.08 0.08 0.33 -0.01 0.15 9 6 0.02 -0.01 0.00 -0.02 0.02 -0.07 -0.04 0.00 -0.06 10 1 -0.30 0.01 -0.19 0.28 -0.08 0.08 0.33 -0.01 0.15 11 1 0.04 0.08 -0.26 -0.06 -0.09 0.34 -0.06 -0.06 0.33 12 6 0.00 0.00 0.10 0.00 0.00 0.09 0.02 0.02 0.00 13 6 -0.02 0.01 0.00 0.02 -0.02 -0.07 -0.04 0.00 0.06 14 1 0.00 0.00 -0.30 0.00 0.00 -0.21 0.03 0.00 0.00 15 1 -0.04 -0.08 -0.26 0.06 0.09 0.34 -0.06 -0.06 -0.33 16 1 0.30 -0.01 -0.19 -0.28 0.08 0.08 0.33 -0.01 -0.15 31 32 33 AG BG BU Frequencies -- 1680.7138 1732.0245 3299.2042 Red. masses -- 1.2186 2.5174 1.0604 Frc consts -- 2.0281 4.4494 6.8004 IR Inten -- 0.0000 0.0000 19.0282 Raman Activ -- 18.7526 3.3181 0.0000 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.06 -0.04 -0.01 0.11 -0.01 0.01 0.03 2 1 -0.33 0.03 0.15 0.22 -0.03 -0.02 -0.19 -0.06 -0.32 3 1 0.06 0.06 0.32 -0.07 -0.02 -0.32 0.26 -0.02 -0.01 4 6 -0.02 -0.01 0.00 0.00 0.00 -0.20 -0.02 0.00 0.00 5 6 0.04 0.00 0.06 0.04 0.01 0.11 -0.01 0.01 -0.03 6 1 -0.03 -0.01 0.00 0.00 0.00 0.34 0.28 0.04 0.00 7 1 0.06 0.06 -0.32 0.07 0.02 -0.32 0.26 -0.02 0.01 8 1 -0.33 0.03 -0.15 -0.22 0.03 -0.02 -0.19 -0.06 0.32 9 6 -0.04 0.00 -0.06 -0.04 -0.01 -0.11 -0.01 0.01 -0.03 10 1 0.33 -0.03 0.15 0.22 -0.03 0.02 -0.19 -0.06 0.32 11 1 -0.06 -0.06 0.32 -0.07 -0.02 0.32 0.26 -0.02 0.01 12 6 0.02 0.01 0.00 0.00 0.00 0.20 -0.02 0.00 0.00 13 6 -0.04 0.00 0.06 0.04 0.01 -0.11 -0.01 0.01 0.03 14 1 0.03 0.01 0.00 0.00 0.00 -0.34 0.28 0.04 0.00 15 1 -0.06 -0.06 -0.32 0.07 0.02 0.32 0.26 -0.02 -0.01 16 1 0.33 -0.03 -0.15 -0.22 0.03 0.02 -0.19 -0.06 -0.32 34 35 36 BG AG AU Frequencies -- 3299.6685 3304.0237 3306.0348 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7925 6.8390 6.8073 IR Inten -- 0.0000 0.0000 42.1639 Raman Activ -- 48.6817 149.8182 0.0000 Depolar (P) -- 0.7500 0.2661 0.1602 Depolar (U) -- 0.8571 0.4204 0.2761 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.01 0.01 0.03 2 1 0.19 0.06 0.32 0.17 0.06 0.29 -0.18 -0.06 -0.31 3 1 -0.32 0.03 0.01 -0.23 0.02 0.01 0.34 -0.03 -0.02 4 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 -0.03 0.01 -0.01 0.03 0.01 -0.01 0.03 6 1 0.00 0.00 0.00 -0.38 -0.05 0.00 0.00 0.00 0.00 7 1 0.32 -0.03 0.01 -0.23 0.02 -0.01 -0.34 0.03 -0.02 8 1 -0.19 -0.06 0.32 0.17 0.06 -0.29 0.18 0.06 -0.31 9 6 0.01 -0.01 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.03 10 1 0.19 0.06 -0.32 -0.17 -0.06 0.29 0.18 0.06 -0.31 11 1 -0.32 0.03 -0.01 0.23 -0.02 0.01 -0.34 0.03 -0.02 12 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.01 0.01 0.03 14 1 0.00 0.00 0.00 0.38 0.05 0.00 0.00 0.00 0.00 15 1 0.32 -0.03 -0.01 0.23 -0.02 -0.01 0.34 -0.03 -0.02 16 1 -0.19 -0.06 -0.32 -0.17 -0.06 -0.29 -0.18 -0.06 -0.31 37 38 39 BU AG AU Frequencies -- 3316.9779 3319.5414 3372.4773 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0514 7.0359 7.4692 IR Inten -- 26.5190 0.0000 6.2480 Raman Activ -- 0.0000 319.3140 0.0000 Depolar (P) -- 0.7500 0.1422 0.7464 Depolar (U) -- 0.8571 0.2490 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.00 -0.02 2 1 0.04 0.01 0.07 0.07 0.02 0.12 0.16 0.06 0.29 3 1 -0.22 0.02 0.01 -0.26 0.02 0.01 0.36 -0.04 -0.03 4 6 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 0.00 -0.02 6 1 0.62 0.08 0.00 0.56 0.07 0.00 0.00 0.00 0.00 7 1 -0.22 0.02 -0.01 -0.26 0.02 -0.01 -0.36 0.04 -0.03 8 1 0.04 0.01 -0.07 0.07 0.02 -0.12 -0.16 -0.06 0.29 9 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 -0.02 10 1 0.04 0.01 -0.07 -0.07 -0.02 0.12 -0.16 -0.06 0.29 11 1 -0.22 0.02 -0.01 0.26 -0.02 0.01 -0.36 0.04 -0.03 12 6 -0.05 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 13 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.00 -0.02 14 1 0.62 0.08 0.00 -0.56 -0.07 0.00 0.00 0.00 0.00 15 1 -0.22 0.02 0.01 0.26 -0.02 -0.01 0.36 -0.04 -0.03 16 1 0.04 0.01 0.07 -0.07 -0.02 -0.12 0.16 0.06 0.29 40 41 42 AG BG BU Frequencies -- 3378.1189 3378.4634 3382.9922 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4887 7.4994 IR Inten -- 0.0000 0.0000 43.3061 Raman Activ -- 124.8497 93.1588 0.0000 Depolar (P) -- 0.6433 0.7500 0.7500 Depolar (U) -- 0.7829 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 2 1 0.16 0.06 0.28 0.15 0.06 0.28 -0.15 -0.05 -0.27 3 1 0.35 -0.03 -0.03 0.38 -0.04 -0.03 -0.37 0.04 0.03 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 6 1 0.17 0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 7 1 0.35 -0.03 0.03 -0.38 0.04 -0.03 -0.37 0.04 -0.03 8 1 0.16 0.06 -0.28 -0.15 -0.06 0.28 -0.15 -0.05 0.27 9 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 10 1 -0.16 -0.06 0.28 0.15 0.06 -0.28 -0.15 -0.05 0.27 11 1 -0.35 0.03 -0.03 0.38 -0.04 0.03 -0.37 0.04 -0.03 12 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 13 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 14 1 -0.17 -0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 15 1 -0.35 0.03 0.03 -0.38 0.04 0.03 -0.37 0.04 0.03 16 1 -0.16 -0.06 -0.28 -0.15 -0.06 -0.28 -0.15 -0.05 -0.27 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 393.09340 447.37102 730.07558 X 0.24083 0.00000 0.97057 Y 0.97057 0.00000 -0.24083 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22034 0.19361 0.11864 Rotational constants (GHZ): 4.59113 4.03410 2.47199 1 imaginary frequencies ignored. Zero-point vibrational energy 400717.6 (Joules/Mol) 95.77380 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.44 569.94 603.21 607.25 715.28 (Kelvin) 759.83 827.01 1260.72 1261.39 1302.59 1308.81 1466.37 1564.25 1578.50 1593.37 1633.56 1636.44 1676.16 1758.23 1794.77 1823.25 1968.01 2002.21 2031.33 2035.12 2266.36 2310.60 2413.88 2416.38 2418.17 2491.99 4746.81 4747.48 4753.75 4756.64 4772.39 4776.07 4852.24 4860.35 4860.85 4867.37 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124774 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.494548 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 71.884 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.359 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 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 0.405523D-57 -57.391985 -132.149929 Total V=0 0.646564D+13 12.810612 29.497524 Vib (Bot) 0.216339D-69 -69.664864 -160.409278 Vib (Bot) 1 0.948193D+00 -0.023103 -0.053197 Vib (Bot) 2 0.451216D+00 -0.345616 -0.795809 Vib (Bot) 3 0.419058D+00 -0.377725 -0.869745 Vib (Bot) 4 0.415371D+00 -0.381564 -0.878582 Vib (Bot) 5 0.331433D+00 -0.479604 -1.104330 Vib (Bot) 6 0.303367D+00 -0.518032 -1.192812 Vib (Bot) 7 0.266481D+00 -0.574334 -1.322453 Vib (V=0) 0.344931D+01 0.537732 1.238174 Vib (V=0) 1 0.157195D+01 0.196438 0.452315 Vib (V=0) 2 0.117350D+01 0.069481 0.159987 Vib (V=0) 3 0.115239D+01 0.061599 0.141836 Vib (V=0) 4 0.115003D+01 0.060708 0.139784 Vib (V=0) 5 0.109987D+01 0.041343 0.095195 Vib (V=0) 6 0.108483D+01 0.035364 0.081428 Vib (V=0) 7 0.106658D+01 0.027993 0.064457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641331D+05 4.807082 11.068716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008235 0.000014898 0.000035555 2 1 -0.000005297 0.000008830 -0.000001700 3 1 0.000004844 -0.000010972 0.000005966 4 6 -0.000005098 0.000010187 0.000000000 5 6 0.000008235 0.000014898 -0.000035555 6 1 0.000007320 -0.000000544 0.000000000 7 1 0.000004844 -0.000010972 -0.000005966 8 1 -0.000005297 0.000008830 0.000001700 9 6 -0.000008235 -0.000014898 0.000035555 10 1 0.000005297 -0.000008830 -0.000001700 11 1 -0.000004844 0.000010972 0.000005966 12 6 0.000005098 -0.000010187 0.000000000 13 6 -0.000008235 -0.000014898 -0.000035555 14 1 -0.000007320 0.000000544 0.000000000 15 1 -0.000004844 0.000010972 -0.000005966 16 1 0.000005297 -0.000008830 0.000001700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035555 RMS 0.000012696 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036855 RMS 0.000008251 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05534 0.00456 0.00933 0.01315 0.01404 Eigenvalues --- 0.01444 0.01657 0.01822 0.02445 0.02798 Eigenvalues --- 0.02981 0.03906 0.04440 0.04520 0.04918 Eigenvalues --- 0.05346 0.05787 0.05983 0.06292 0.06564 Eigenvalues --- 0.07866 0.07969 0.08021 0.10920 0.13827 Eigenvalues --- 0.14696 0.15161 0.15690 0.33592 0.34623 Eigenvalues --- 0.35095 0.35615 0.35761 0.38776 0.38930 Eigenvalues --- 0.39477 0.39532 0.39601 0.39666 0.45546 Eigenvalues --- 0.51412 0.54349 Eigenvectors required to have negative eigenvalues: R10 R4 R11 R5 D4 1 -0.44934 0.44934 -0.19953 0.19953 -0.13808 D44 D21 D50 R14 R3 1 -0.13808 -0.13808 -0.13808 -0.13572 -0.13572 Angle between quadratic step and forces= 66.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013899 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.62D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62530 0.00004 0.00000 0.00004 0.00004 2.62534 R4 3.81778 0.00000 0.00000 0.00028 0.00028 3.81806 R5 4.97227 0.00001 0.00000 0.00089 0.00089 4.97317 R6 2.62530 0.00004 0.00000 0.00004 0.00004 2.62534 R7 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 3.81778 0.00000 0.00000 0.00028 0.00028 3.81806 R11 4.97227 0.00001 0.00000 0.00089 0.00089 4.97317 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R14 2.62530 0.00004 0.00000 0.00004 0.00004 2.62534 R15 2.62530 0.00004 0.00000 0.00004 0.00004 2.62534 R16 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A2 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A3 1.75515 0.00000 0.00000 0.00013 0.00013 1.75528 A4 2.07466 0.00000 0.00000 0.00009 0.00009 2.07474 A5 1.68335 -0.00001 0.00000 -0.00019 -0.00019 1.68316 A6 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A7 1.20133 0.00000 0.00000 -0.00017 -0.00017 1.20116 A8 2.10295 0.00001 0.00000 0.00019 0.00019 2.10314 A9 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 A10 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 A11 2.07466 0.00000 0.00000 0.00009 0.00009 2.07474 A12 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A13 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A14 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A15 1.68335 -0.00001 0.00000 -0.00019 -0.00019 1.68316 A16 1.75515 0.00000 0.00000 0.00013 0.00013 1.75528 A17 1.20133 0.00000 0.00000 -0.00017 -0.00017 1.20116 A18 1.75515 0.00000 0.00000 0.00013 0.00013 1.75528 A19 1.68335 -0.00001 0.00000 -0.00019 -0.00019 1.68316 A20 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A21 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A22 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A23 2.07466 0.00000 0.00000 0.00009 0.00009 2.07474 A24 1.20133 0.00000 0.00000 -0.00017 -0.00017 1.20116 A25 2.10295 0.00001 0.00000 0.00019 0.00019 2.10314 A26 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 A27 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 A28 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A29 1.68335 -0.00001 0.00000 -0.00019 -0.00019 1.68316 A30 1.75515 0.00000 0.00000 0.00013 0.00013 1.75528 A31 2.07466 0.00000 0.00000 0.00009 0.00009 2.07474 A32 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A33 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A34 1.20133 0.00000 0.00000 -0.00017 -0.00017 1.20116 D1 1.40016 -0.00001 0.00000 -0.00015 -0.00015 1.40001 D2 -2.29949 0.00000 0.00000 -0.00007 -0.00007 -2.29956 D3 -0.37936 0.00000 0.00000 0.00000 0.00000 -0.37936 D4 3.10263 0.00000 0.00000 0.00005 0.00005 3.10268 D5 0.31555 0.00000 0.00000 0.00001 0.00001 0.31556 D6 -0.62514 0.00001 0.00000 0.00011 0.00011 -0.62503 D7 2.87096 0.00001 0.00000 0.00008 0.00008 2.87103 D8 1.19496 0.00000 0.00000 -0.00009 -0.00009 1.19487 D9 -1.59212 0.00000 0.00000 -0.00013 -0.00013 -1.59224 D10 1.03338 0.00000 0.00000 0.00024 0.00024 1.03362 D11 -0.98690 0.00000 0.00000 0.00025 0.00025 -0.98664 D12 -3.10476 0.00000 0.00000 0.00023 0.00022 -3.10453 D13 -0.98690 0.00000 0.00000 0.00025 0.00025 -0.98664 D14 -3.00717 0.00000 0.00000 0.00027 0.00027 -3.00690 D15 1.15815 0.00001 0.00000 0.00024 0.00024 1.15839 D16 -3.10476 0.00000 0.00000 0.00023 0.00022 -3.10453 D17 1.15815 0.00001 0.00000 0.00024 0.00024 1.15839 D18 -0.95971 0.00001 0.00000 0.00021 0.00021 -0.95950 D19 0.82273 0.00000 0.00000 0.00012 0.00012 0.82285 D20 0.62514 -0.00001 0.00000 -0.00011 -0.00011 0.62503 D21 -3.10263 0.00000 0.00000 -0.00005 -0.00005 -3.10268 D22 -1.19496 0.00000 0.00000 0.00009 0.00009 -1.19487 D23 -2.87096 -0.00001 0.00000 -0.00008 -0.00008 -2.87103 D24 -0.31555 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D25 1.59212 0.00000 0.00000 0.00013 0.00013 1.59224 D26 2.29949 0.00000 0.00000 0.00007 0.00007 2.29956 D27 -1.40016 0.00001 0.00000 0.00015 0.00015 -1.40001 D28 0.37936 0.00000 0.00000 0.00000 0.00000 0.37936 D29 0.95971 -0.00001 0.00000 -0.00021 -0.00021 0.95950 D30 -1.15815 -0.00001 0.00000 -0.00024 -0.00024 -1.15839 D31 3.10476 0.00000 0.00000 -0.00023 -0.00022 3.10453 D32 -1.15815 -0.00001 0.00000 -0.00024 -0.00024 -1.15839 D33 3.00717 0.00000 0.00000 -0.00027 -0.00027 3.00690 D34 0.98690 0.00000 0.00000 -0.00025 -0.00025 0.98664 D35 3.10476 0.00000 0.00000 -0.00023 -0.00022 3.10453 D36 0.98690 0.00000 0.00000 -0.00025 -0.00025 0.98664 D37 -1.03338 0.00000 0.00000 -0.00024 -0.00024 -1.03362 D38 -0.82273 0.00000 0.00000 -0.00012 -0.00012 -0.82285 D39 -0.37936 0.00000 0.00000 0.00000 0.00000 -0.37936 D40 1.40016 -0.00001 0.00000 -0.00015 -0.00015 1.40001 D41 -2.29949 0.00000 0.00000 -0.00007 -0.00007 -2.29956 D42 1.19496 0.00000 0.00000 -0.00009 -0.00009 1.19487 D43 -1.59212 0.00000 0.00000 -0.00013 -0.00013 -1.59224 D44 3.10263 0.00000 0.00000 0.00005 0.00005 3.10268 D45 0.31555 0.00000 0.00000 0.00001 0.00001 0.31556 D46 -0.62514 0.00001 0.00000 0.00011 0.00011 -0.62503 D47 2.87096 0.00001 0.00000 0.00008 0.00008 2.87103 D48 -1.19496 0.00000 0.00000 0.00009 0.00009 -1.19487 D49 0.62514 -0.00001 0.00000 -0.00011 -0.00011 0.62503 D50 -3.10263 0.00000 0.00000 -0.00005 -0.00005 -3.10268 D51 1.59212 0.00000 0.00000 0.00013 0.00013 1.59224 D52 -2.87096 -0.00001 0.00000 -0.00008 -0.00008 -2.87103 D53 -0.31555 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D54 0.37936 0.00000 0.00000 0.00000 0.00000 0.37936 D55 2.29949 0.00000 0.00000 0.00007 0.00007 2.29956 D56 -1.40016 0.00001 0.00000 0.00015 0.00015 -1.40001 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-3.231380D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0203 -DE/DX = 0.0 ! ! R5 R(2,10) 2.6312 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0758 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,8) 1.076 -DE/DX = 0.0 ! ! R10 R(5,13) 2.0203 -DE/DX = 0.0 ! ! R11 R(8,16) 2.6312 -DE/DX = 0.0 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8185 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0109 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5627 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8692 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4491 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8503 -DE/DX = 0.0 ! ! A7 A(1,2,10) 68.8311 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.49 -DE/DX = 0.0 ! ! A9 A(1,4,6) 118.1964 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1964 -DE/DX = 0.0 ! ! A11 A(4,5,7) 118.8692 -DE/DX = 0.0 ! ! A12 A(4,5,8) 119.0109 -DE/DX = 0.0 ! ! A13 A(4,5,13) 101.8503 -DE/DX = 0.0 ! ! A14 A(7,5,8) 113.8185 -DE/DX = 0.0 ! ! A15 A(7,5,13) 96.4491 -DE/DX = 0.0 ! ! A16 A(8,5,13) 100.5627 -DE/DX = 0.0 ! ! A17 A(5,8,16) 68.8311 -DE/DX = 0.0 ! ! A18 A(1,9,10) 100.5627 -DE/DX = 0.0 ! ! A19 A(1,9,11) 96.4491 -DE/DX = 0.0 ! ! A20 A(1,9,12) 101.8503 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8185 -DE/DX = 0.0 ! ! A22 A(10,9,12) 119.0109 -DE/DX = 0.0 ! ! A23 A(11,9,12) 118.8692 -DE/DX = 0.0 ! ! A24 A(2,10,9) 68.8311 -DE/DX = 0.0 ! ! A25 A(9,12,13) 120.49 -DE/DX = 0.0 ! ! A26 A(9,12,14) 118.1964 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.1964 -DE/DX = 0.0 ! ! A28 A(5,13,12) 101.8503 -DE/DX = 0.0 ! ! A29 A(5,13,15) 96.4491 -DE/DX = 0.0 ! ! A30 A(5,13,16) 100.5627 -DE/DX = 0.0 ! ! A31 A(12,13,15) 118.8692 -DE/DX = 0.0 ! ! A32 A(12,13,16) 119.0109 -DE/DX = 0.0 ! ! A33 A(15,13,16) 113.8185 -DE/DX = 0.0 ! ! A34 A(8,16,13) 68.8311 -DE/DX = 0.0 ! ! D1 D(3,1,2,10) 80.2232 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -131.7512 -DE/DX = 0.0 ! ! D3 D(9,1,2,10) -21.7357 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 177.7678 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 18.0797 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -35.8181 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 164.4938 -DE/DX = 0.0 ! ! D8 D(9,1,4,5) 68.4664 -DE/DX = 0.0 ! ! D9 D(9,1,4,6) -91.2217 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 59.2083 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -56.5449 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) -177.8896 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) -56.5449 -DE/DX = 0.0 ! ! D14 D(3,1,9,11) -172.2982 -DE/DX = 0.0 ! ! D15 D(3,1,9,12) 66.3571 -DE/DX = 0.0 ! ! D16 D(4,1,9,10) -177.8896 -DE/DX = 0.0 ! ! D17 D(4,1,9,11) 66.3571 -DE/DX = 0.0 ! ! D18 D(4,1,9,12) -54.9875 -DE/DX = 0.0 ! ! D19 D(1,2,10,9) 47.1388 -DE/DX = 0.0 ! ! D20 D(1,4,5,7) 35.8181 -DE/DX = 0.0 ! ! D21 D(1,4,5,8) -177.7678 -DE/DX = 0.0 ! ! D22 D(1,4,5,13) -68.4664 -DE/DX = 0.0 ! ! D23 D(6,4,5,7) -164.4938 -DE/DX = 0.0 ! ! D24 D(6,4,5,8) -18.0797 -DE/DX = 0.0 ! ! D25 D(6,4,5,13) 91.2217 -DE/DX = 0.0 ! ! D26 D(4,5,8,16) 131.7512 -DE/DX = 0.0 ! ! D27 D(7,5,8,16) -80.2232 -DE/DX = 0.0 ! ! D28 D(13,5,8,16) 21.7357 -DE/DX = 0.0 ! ! D29 D(4,5,13,12) 54.9875 -DE/DX = 0.0 ! ! D30 D(4,5,13,15) -66.3571 -DE/DX = 0.0 ! ! D31 D(4,5,13,16) 177.8896 -DE/DX = 0.0 ! ! D32 D(7,5,13,12) -66.3571 -DE/DX = 0.0 ! ! D33 D(7,5,13,15) 172.2982 -DE/DX = 0.0 ! ! D34 D(7,5,13,16) 56.5449 -DE/DX = 0.0 ! ! D35 D(8,5,13,12) 177.8896 -DE/DX = 0.0 ! ! D36 D(8,5,13,15) 56.5449 -DE/DX = 0.0 ! ! D37 D(8,5,13,16) -59.2083 -DE/DX = 0.0 ! ! D38 D(5,8,16,13) -47.1388 -DE/DX = 0.0 ! ! D39 D(1,9,10,2) -21.7357 -DE/DX = 0.0 ! ! D40 D(11,9,10,2) 80.2232 -DE/DX = 0.0 ! ! D41 D(12,9,10,2) -131.7512 -DE/DX = 0.0 ! ! D42 D(1,9,12,13) 68.4664 -DE/DX = 0.0 ! ! D43 D(1,9,12,14) -91.2217 -DE/DX = 0.0 ! ! D44 D(10,9,12,13) 177.7678 -DE/DX = 0.0 ! ! D45 D(10,9,12,14) 18.0797 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -35.8181 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 164.4938 -DE/DX = 0.0 ! ! D48 D(9,12,13,5) -68.4664 -DE/DX = 0.0 ! ! D49 D(9,12,13,15) 35.8181 -DE/DX = 0.0 ! ! D50 D(9,12,13,16) -177.7678 -DE/DX = 0.0 ! ! D51 D(14,12,13,5) 91.2217 -DE/DX = 0.0 ! ! D52 D(14,12,13,15) -164.4938 -DE/DX = 0.0 ! ! D53 D(14,12,13,16) -18.0797 -DE/DX = 0.0 ! ! D54 D(5,13,16,8) 21.7357 -DE/DX = 0.0 ! ! D55 D(12,13,16,8) 131.7512 -DE/DX = 0.0 ! ! D56 D(15,13,16,8) -80.2232 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RHF|3-21G|C6H10|IPM12|27-Nov-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.5205954456,0.8656593555,1.206082915|H,-0.17 4448054,1.3039891921,2.1257624793|H,-1.4954804597,0.420175855,1.277772 8004|C,-0.1297224585,1.4336296366,0.|C,-0.5205954456,0.8656593555,-1.2 06082915|H,0.7220808964,2.090790345,0.|H,-1.4954804597,0.420175855,-1. 2777728004|H,-0.174448054,1.3039891921,-2.1257624793|C,0.5205954456,-0 .8656593555,1.206082915|H,0.174448054,-1.3039891921,2.1257624793|H,1.4 954804597,-0.420175855,1.2777728004|C,0.1297224585,-1.4336296366,0.|C, 0.5205954456,-0.8656593555,-1.206082915|H,-0.7220808964,-2.090790345,0 .|H,1.4954804597,-0.420175855,-1.2777728004|H,0.174448054,-1.303989192 1,-2.1257624793||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193224|R MSD=2.178e-010|RMSF=1.270e-005|ZeroPoint=0.1526253|Thermal=0.1579843|D ipole=0.,0.,0.|DipoleDeriv=0.1101609,-0.1025515,-0.1337272,0.0455712,0 .1293029,0.0892791,0.051809,0.1360393,0.0132027,0.0430484,-0.0412546,0 .0039327,-0.0143573,0.0765417,-0.1297187,-0.0113761,-0.0714581,-0.0654 899,-0.0809913,-0.0120083,0.0386314,-0.0649046,0.0273389,0.0026673,-0. 0120039,-0.030721,0.0244744,-0.1185771,0.5139845,0.,0.1524815,-0.54317 56,0.0000002,0.0000001,0.0000002,0.0241483,0.1101609,-0.1025515,0.1337 272,0.0455712,0.1293029,-0.0892791,-0.051809,-0.1360393,0.0132027,-0.0 258589,-0.2023556,0.,-0.0850999,0.0768085,0.,0.,0.,0.0314772,-0.080991 3,-0.0120083,-0.0386314,-0.0649046,0.0273389,-0.0026673,0.0120039,0.03 0721,0.0244744,0.0430484,-0.0412546,-0.0039327,-0.0143573,0.0765417,0. 1297187,0.0113761,0.0714581,-0.0654899,0.1101609,-0.1025515,0.1337272, 0.0455712,0.1293029,-0.0892791,-0.051809,-0.1360393,0.0132027,0.043048 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IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 27 17:01:57 2014.