Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4224. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 22-Jan-2015 ****************************************** %chk=D:\Physical Computational\Boat TS\boat op.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-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=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- boat opt -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07035 1.20624 0.17846 C -1.38974 0. -0.41411 C -1.07035 -1.20624 0.17846 C 1.07035 -1.20624 0.17846 C 1.38974 0. -0.41411 C 1.07035 1.20624 0.17846 H -1.27556 2.12383 -0.34041 H -1.56836 0. -1.47558 H 1.56836 0. -1.47558 H 1.09627 1.28084 1.24976 H 1.27556 2.12383 -0.34041 H -1.09627 1.28084 1.24976 H -1.27556 -2.12383 -0.34041 H -1.09627 -1.28084 1.24976 H 1.09627 -1.28084 1.24976 H 1.27556 -2.12383 -0.34041 Add virtual bond connecting atoms C4 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1407 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1407 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.1925 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1925 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3683 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6482 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8737 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.016 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3822 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7017 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6713 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4772 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4772 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3683 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6482 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8737 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.016 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3822 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.7017 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3683 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3822 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.016 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8737 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6482 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.7017 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6713 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4772 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4772 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3683 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3822 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.016 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8737 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6482 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7017 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.6178 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.6178 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.6178 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.6178 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7959 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.937 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9734 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2405 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3739 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.8932 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1462 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3507 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3507 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5031 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1462 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5031 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 106.106 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -102.7965 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.7959 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -175.9734 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.3739 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 93.937 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -17.2405 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -166.8932 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 120.1462 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.3507 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.3507 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.5031 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -120.1462 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.5031 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -106.106 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 102.7965 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.7959 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -93.937 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.3739 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 166.8932 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 175.9734 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 17.2405 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 106.106 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -102.7965 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.7959 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.3739 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -175.9734 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 93.937 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -166.8932 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -17.2405 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -106.106 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 102.7965 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.070353 1.206237 0.178460 2 6 0 -1.389736 0.000000 -0.414108 3 6 0 -1.070353 -1.206237 0.178460 4 6 0 1.070353 -1.206237 0.178460 5 6 0 1.389736 0.000000 -0.414108 6 6 0 1.070353 1.206237 0.178460 7 1 0 -1.275561 2.123833 -0.340407 8 1 0 -1.568356 0.000000 -1.475578 9 1 0 1.568356 0.000000 -1.475578 10 1 0 1.096265 1.280839 1.249762 11 1 0 1.275561 2.123833 -0.340407 12 1 0 -1.096265 1.280839 1.249762 13 1 0 -1.275561 -2.123833 -0.340407 14 1 0 -1.096265 -1.280839 1.249762 15 1 0 1.096265 -1.280839 1.249762 16 1 0 1.275561 -2.123833 -0.340407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381359 0.000000 3 C 2.412475 1.381359 0.000000 4 C 3.225315 2.803245 2.140706 0.000000 5 C 2.803245 2.779472 2.803245 1.381359 0.000000 6 C 2.140706 2.803245 3.225315 2.412475 1.381359 7 H 1.073925 2.128176 3.376492 4.106325 3.408798 8 H 2.106860 1.076394 2.106860 3.339706 3.142774 9 H 3.339706 3.142774 3.339706 2.106860 1.076394 10 H 2.418158 3.254107 3.468065 2.708119 2.120174 11 H 2.571870 3.408798 4.106325 3.376492 2.128176 12 H 1.074209 2.120174 2.708119 3.468065 3.254107 13 H 3.376492 2.128176 1.073925 2.571870 3.408798 14 H 2.708119 2.120174 1.074209 2.418158 3.254107 15 H 3.468065 3.254107 2.418158 1.074209 2.120174 16 H 4.106325 3.408798 2.571870 1.073925 2.128176 6 7 8 9 10 6 C 0.000000 7 H 2.571870 0.000000 8 H 3.339706 2.425904 0.000000 9 H 2.106860 3.726546 3.136712 0.000000 10 H 1.074209 2.977387 4.020974 3.048098 0.000000 11 H 1.073925 2.551122 3.726546 2.425904 1.808708 12 H 2.418158 1.808708 3.048098 4.020974 2.192530 13 H 4.106325 4.247666 2.425904 3.726546 4.443646 14 H 3.468065 3.761991 3.048098 4.020974 3.371851 15 H 2.708119 4.443646 4.020974 3.048098 2.561678 16 H 3.376492 4.954885 3.726546 2.425904 3.761991 11 12 13 14 15 11 H 0.000000 12 H 2.977387 0.000000 13 H 4.954885 3.761991 0.000000 14 H 4.443646 2.561678 1.808708 0.000000 15 H 3.761991 3.371851 2.977387 2.192530 0.000000 16 H 4.247666 4.443646 2.551122 2.977387 1.808708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206237 1.070353 0.178460 2 6 0 0.000000 1.389736 -0.414108 3 6 0 -1.206237 1.070353 0.178460 4 6 0 -1.206237 -1.070353 0.178460 5 6 0 0.000000 -1.389736 -0.414108 6 6 0 1.206237 -1.070353 0.178460 7 1 0 2.123833 1.275561 -0.340407 8 1 0 0.000000 1.568356 -1.475578 9 1 0 0.000000 -1.568356 -1.475578 10 1 0 1.280839 -1.096265 1.249762 11 1 0 2.123833 -1.275561 -0.340407 12 1 0 1.280839 1.096265 1.249762 13 1 0 -2.123833 1.275561 -0.340407 14 1 0 -1.280839 1.096265 1.249762 15 1 0 -1.280839 -1.096265 1.249762 16 1 0 -2.123833 -1.275561 -0.340407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354389 3.7575407 2.3800014 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8259589885 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.82D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540453555 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 9.16D-02 1.32D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.23D-02 5.89D-02. 15 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 7.62D-04 4.38D-03. 15 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.36D-05 6.59D-04. 15 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.43D-07 6.80D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 5.50D-10 5.38D-06. 13 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.63D-12 2.52D-07. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 3.79D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 106 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17902 -10.17902 -10.17901 -10.17901 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80357 -0.75962 -0.69094 -0.63893 Alpha occ. eigenvalues -- -0.56782 -0.52636 -0.48258 -0.45117 -0.43956 Alpha occ. eigenvalues -- -0.39948 -0.38161 -0.37385 -0.35301 -0.34418 Alpha occ. eigenvalues -- -0.33472 -0.23446 -0.20695 Alpha virt. eigenvalues -- 0.00108 0.02207 0.09749 0.11805 0.13195 Alpha virt. eigenvalues -- 0.14519 0.14685 0.17900 0.18960 0.19805 Alpha virt. eigenvalues -- 0.20301 0.23941 0.24203 0.26949 0.33073 Alpha virt. eigenvalues -- 0.36955 0.41458 0.48171 0.50558 0.54223 Alpha virt. eigenvalues -- 0.55700 0.55979 0.57928 0.61237 0.62059 Alpha virt. eigenvalues -- 0.64039 0.64998 0.67851 0.72218 0.74148 Alpha virt. eigenvalues -- 0.78770 0.80558 0.84672 0.86296 0.88318 Alpha virt. eigenvalues -- 0.88549 0.89239 0.90489 0.91760 0.93644 Alpha virt. eigenvalues -- 0.95251 0.96994 0.99370 1.02595 1.13126 Alpha virt. eigenvalues -- 1.15337 1.22137 1.24591 1.29334 1.42472 Alpha virt. eigenvalues -- 1.52129 1.55517 1.56360 1.63384 1.66327 Alpha virt. eigenvalues -- 1.73484 1.77665 1.82340 1.86838 1.91855 Alpha virt. eigenvalues -- 1.97191 2.03253 2.05932 2.07496 2.10013 Alpha virt. eigenvalues -- 2.10191 2.17865 2.19813 2.27065 2.27175 Alpha virt. eigenvalues -- 2.32418 2.33690 2.38885 2.52145 2.53166 Alpha virt. eigenvalues -- 2.59533 2.61003 2.77433 2.82982 2.87327 Alpha virt. eigenvalues -- 2.92603 4.14236 4.27749 4.31859 4.40361 Alpha virt. eigenvalues -- 4.43179 4.54713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096552 0.575937 -0.041914 -0.025167 -0.029031 0.108754 2 C 0.575937 4.717606 0.575937 -0.029031 -0.050003 -0.029031 3 C -0.041914 0.575937 5.096552 0.108754 -0.029031 -0.025167 4 C -0.025167 -0.029031 0.108754 5.096552 0.575937 -0.041914 5 C -0.029031 -0.050003 -0.029031 0.575937 4.717606 0.575937 6 C 0.108754 -0.029031 -0.025167 -0.041914 0.575937 5.096552 7 H 0.366576 -0.025945 0.005722 0.000257 0.000407 -0.008865 8 H -0.056199 0.380592 -0.056199 0.000436 -0.001398 0.000436 9 H 0.000436 -0.001398 0.000436 -0.056199 0.380592 -0.056199 10 H -0.014660 -0.001679 0.001409 -0.009743 -0.035266 0.372706 11 H -0.008865 0.000407 0.000257 0.005722 -0.025945 0.366576 12 H 0.372706 -0.035266 -0.009743 0.001409 -0.001679 -0.014660 13 H 0.005722 -0.025945 0.366576 -0.008865 0.000407 0.000257 14 H -0.009743 -0.035266 0.372706 -0.014660 -0.001679 0.001409 15 H 0.001409 -0.001679 -0.014660 0.372706 -0.035266 -0.009743 16 H 0.000257 0.000407 -0.008865 0.366576 -0.025945 0.005722 7 8 9 10 11 12 1 C 0.366576 -0.056199 0.000436 -0.014660 -0.008865 0.372706 2 C -0.025945 0.380592 -0.001398 -0.001679 0.000407 -0.035266 3 C 0.005722 -0.056199 0.000436 0.001409 0.000257 -0.009743 4 C 0.000257 0.000436 -0.056199 -0.009743 0.005722 0.001409 5 C 0.000407 -0.001398 0.380592 -0.035266 -0.025945 -0.001679 6 C -0.008865 0.000436 -0.056199 0.372706 0.366576 -0.014660 7 H 0.567330 -0.007520 0.000077 0.001112 -0.002164 -0.042041 8 H -0.007520 0.619641 -0.000457 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000457 0.619641 0.006183 -0.007520 -0.000072 10 H 0.001112 -0.000072 0.006183 0.574821 -0.042041 -0.005131 11 H -0.002164 0.000077 -0.007520 -0.042041 0.567330 0.001112 12 H -0.042041 0.006183 -0.000072 -0.005131 0.001112 0.574821 13 H -0.000240 -0.007520 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006183 -0.000072 -0.000226 -0.000011 0.005326 15 H -0.000011 -0.000072 0.006183 0.005326 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007520 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009743 0.001409 0.000257 2 C -0.025945 -0.035266 -0.001679 0.000407 3 C 0.366576 0.372706 -0.014660 -0.008865 4 C -0.008865 -0.014660 0.372706 0.366576 5 C 0.000407 -0.001679 -0.035266 -0.025945 6 C 0.000257 0.001409 -0.009743 0.005722 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007520 0.006183 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006183 -0.007520 10 H -0.000011 -0.000226 0.005326 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005326 -0.000226 -0.000011 13 H 0.567330 -0.042041 0.001112 -0.002164 14 H -0.042041 0.574821 -0.005131 0.001112 15 H 0.001112 -0.005131 0.574821 -0.042041 16 H -0.002164 0.001112 -0.042041 0.567330 Mulliken charges: 1 1 C -0.342769 2 C -0.015642 3 C -0.342769 4 C -0.342769 5 C -0.015642 6 C -0.342769 7 H 0.145360 8 H 0.115813 9 H 0.115813 10 H 0.147324 11 H 0.145360 12 H 0.147324 13 H 0.145360 14 H 0.147324 15 H 0.147324 16 H 0.145360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050086 2 C 0.100172 3 C -0.050086 4 C -0.050086 5 C 0.100172 6 C -0.050086 APT charges: 1 1 C -0.860933 2 C -0.426118 3 C -0.860933 4 C -0.860933 5 C -0.426118 6 C -0.860933 7 H 0.495905 8 H 0.400546 9 H 0.400546 10 H 0.377814 11 H 0.495905 12 H 0.377814 13 H 0.495905 14 H 0.377814 15 H 0.377814 16 H 0.495905 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012786 2 C -0.025573 3 C 0.012786 4 C 0.012786 5 C -0.025573 6 C 0.012786 Electronic spatial extent (au): = 585.5914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0560 Tot= 0.0560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5385 YY= -42.6464 ZZ= -35.4696 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3463 YY= -4.7616 ZZ= 2.4152 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1669 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5962 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1741 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9346 YYYY= -413.4495 ZZZZ= -93.7943 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.9076 XXZZ= -68.7113 YYZZ= -75.5303 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288259589885D+02 E-N=-1.000072382588D+03 KE= 2.325257750897D+02 Symmetry A1 KE= 7.476286486371D+01 Symmetry A2 KE= 3.991064487667D+01 Symmetry B1 KE= 4.140516496032D+01 Symmetry B2 KE= 7.644710038897D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 133.444 0.000 117.736 0.000 0.000 79.720 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 0.002492724 0.002163928 -0.001233374 2 6 -0.009663753 0.000000000 0.002318353 3 6 0.002492724 -0.002163928 -0.001233374 4 6 -0.002492724 -0.002163928 -0.001233374 5 6 0.009663753 0.000000000 0.002318353 6 6 -0.002492724 0.002163928 -0.001233374 7 1 -0.002914863 0.008258726 -0.003776057 8 1 -0.000952453 0.000000000 -0.010210596 9 1 0.000952453 0.000000000 -0.010210596 10 1 0.000739509 0.001031849 0.008955553 11 1 0.002914863 0.008258726 -0.003776057 12 1 -0.000739509 0.001031849 0.008955553 13 1 -0.002914863 -0.008258726 -0.003776057 14 1 -0.000739509 -0.001031849 0.008955553 15 1 0.000739509 -0.001031849 0.008955553 16 1 0.002914863 -0.008258726 -0.003776057 ------------------------------------------------------------------- Cartesian Forces: Max 0.010210596 RMS 0.004891794 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012922434 RMS 0.003915325 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 --- -0.03074 0.00197 0.00564 0.00819 0.01036 Eigenvalues --- 0.01099 0.01241 0.01538 0.02302 0.02572 Eigenvalues --- 0.02675 0.02730 0.02811 0.02824 0.03103 Eigenvalues --- 0.04172 0.04584 0.05259 0.05328 0.05431 Eigenvalues --- 0.05974 0.06115 0.06817 0.07175 0.09799 Eigenvalues --- 0.12176 0.12380 0.17199 0.32745 0.33755 Eigenvalues --- 0.37598 0.37977 0.38538 0.38736 0.38801 Eigenvalues --- 0.38821 0.38846 0.39093 0.40217 0.42264 Eigenvalues --- 0.46049 0.54914 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D53 D16 1 0.50972 -0.50972 -0.15713 0.15713 -0.15713 D44 D24 D50 D6 D40 1 0.15713 0.11666 -0.11666 0.11666 -0.11666 RFO step: Lambda0=0.000000000D+00 Lambda=-4.88992471D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02566489 RMS(Int)= 0.00012122 Iteration 2 RMS(Cart)= 0.00009892 RMS(Int)= 0.00005026 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005026 ClnCor: largest displacement from symmetrization is 3.86D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61039 0.01292 0.00000 0.02249 0.02249 2.63288 R2 4.04535 0.00530 0.00000 0.08638 0.08648 4.13183 R3 2.02942 0.00944 0.00000 0.02368 0.02368 2.05311 R4 2.02996 0.00899 0.00000 0.02283 0.02283 2.05279 R5 2.61039 0.01292 0.00000 0.02249 0.02249 2.63288 R6 2.03409 0.01023 0.00000 0.02635 0.02635 2.06044 R7 4.04535 0.00530 0.00000 0.08638 0.08648 4.13183 R8 2.02942 0.00944 0.00000 0.02368 0.02368 2.05311 R9 2.02996 0.00899 0.00000 0.02283 0.02283 2.05279 R10 2.61039 0.01292 0.00000 0.02249 0.02249 2.63288 R11 2.02996 0.00899 0.00000 0.02283 0.02283 2.05279 R12 2.02942 0.00944 0.00000 0.02368 0.02368 2.05311 R13 2.61039 0.01292 0.00000 0.02249 0.02249 2.63288 R14 2.03409 0.01023 0.00000 0.02635 0.02635 2.06044 R15 2.02996 0.00899 0.00000 0.02283 0.02283 2.05279 R16 2.02942 0.00944 0.00000 0.02368 0.02368 2.05311 R17 4.14328 0.00117 0.00000 0.03978 0.03969 4.18297 R18 4.14328 0.00117 0.00000 0.03978 0.03969 4.18297 A1 1.80412 0.00073 0.00000 0.00578 0.00569 1.80980 A2 2.08825 -0.00008 0.00000 0.00010 -0.00001 2.08824 A3 2.07474 0.00007 0.00000 -0.00002 -0.00002 2.07472 A4 1.76306 0.00089 0.00000 0.01564 0.01560 1.77866 A5 1.59492 -0.00113 0.00000 -0.01175 -0.01167 1.58325 A6 2.00192 -0.00029 0.00000 -0.00559 -0.00555 1.99637 A7 2.12356 0.00034 0.00000 0.00720 0.00715 2.13072 A8 2.05036 -0.00034 0.00000 -0.00523 -0.00522 2.04514 A9 2.05036 -0.00034 0.00000 -0.00523 -0.00522 2.04514 A10 1.80412 0.00073 0.00000 0.00578 0.00569 1.80980 A11 2.08825 -0.00008 0.00000 0.00010 -0.00001 2.08824 A12 2.07474 0.00007 0.00000 -0.00002 -0.00002 2.07472 A13 1.76306 0.00089 0.00000 0.01564 0.01560 1.77866 A14 1.59492 -0.00113 0.00000 -0.01175 -0.01167 1.58325 A15 2.00192 -0.00029 0.00000 -0.00559 -0.00555 1.99637 A16 1.80412 0.00073 0.00000 0.00578 0.00569 1.80980 A17 1.59492 -0.00113 0.00000 -0.01175 -0.01167 1.58325 A18 1.76306 0.00089 0.00000 0.01564 0.01560 1.77866 A19 2.07474 0.00007 0.00000 -0.00002 -0.00002 2.07472 A20 2.08825 -0.00008 0.00000 0.00010 -0.00001 2.08824 A21 2.00192 -0.00029 0.00000 -0.00559 -0.00555 1.99637 A22 2.12356 0.00034 0.00000 0.00720 0.00715 2.13072 A23 2.05036 -0.00034 0.00000 -0.00523 -0.00522 2.04514 A24 2.05036 -0.00034 0.00000 -0.00523 -0.00522 2.04514 A25 1.80412 0.00073 0.00000 0.00578 0.00569 1.80980 A26 1.59492 -0.00113 0.00000 -0.01175 -0.01167 1.58325 A27 1.76306 0.00089 0.00000 0.01564 0.01560 1.77866 A28 2.07474 0.00007 0.00000 -0.00002 -0.00002 2.07472 A29 2.08825 -0.00008 0.00000 0.00010 -0.00001 2.08824 A30 2.00192 -0.00029 0.00000 -0.00559 -0.00555 1.99637 A31 1.54667 0.00113 0.00000 0.01175 0.01167 1.55834 A32 1.54667 0.00113 0.00000 0.01175 0.01167 1.55834 A33 1.54667 0.00113 0.00000 0.01175 0.01167 1.55834 A34 1.54667 0.00113 0.00000 0.01175 0.01167 1.55834 D1 1.13090 -0.00171 0.00000 -0.01607 -0.01606 1.11484 D2 -1.63951 -0.00061 0.00000 -0.00501 -0.00498 -1.64449 D3 3.07132 -0.00013 0.00000 0.00750 0.00747 3.07878 D4 0.30090 0.00097 0.00000 0.01857 0.01855 0.31945 D5 -0.59994 -0.00083 0.00000 -0.00555 -0.00557 -0.60551 D6 2.91284 0.00027 0.00000 0.00552 0.00551 2.91834 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09695 0.00013 0.00000 0.00245 0.00248 -2.09447 D9 2.17033 0.00058 0.00000 0.00899 0.00908 2.17941 D10 -2.17033 -0.00058 0.00000 -0.00899 -0.00908 -2.17941 D11 2.01591 -0.00045 0.00000 -0.00654 -0.00661 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09695 -0.00013 0.00000 -0.00245 -0.00248 2.09447 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01591 0.00045 0.00000 0.00654 0.00661 -2.00930 D16 1.85190 0.00020 0.00000 -0.00015 -0.00019 1.85171 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79414 -0.00041 0.00000 -0.01100 -0.01105 -1.80519 D19 -1.13090 0.00171 0.00000 0.01607 0.01606 -1.11484 D20 -3.07132 0.00013 0.00000 -0.00750 -0.00747 -3.07878 D21 0.59994 0.00083 0.00000 0.00555 0.00557 0.60551 D22 1.63951 0.00061 0.00000 0.00501 0.00498 1.64449 D23 -0.30090 -0.00097 0.00000 -0.01857 -0.01855 -0.31945 D24 -2.91284 -0.00027 0.00000 -0.00552 -0.00551 -2.91834 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09695 -0.00013 0.00000 -0.00245 -0.00248 2.09447 D27 -2.17033 -0.00058 0.00000 -0.00899 -0.00908 -2.17941 D28 2.17033 0.00058 0.00000 0.00899 0.00908 2.17941 D29 -2.01591 0.00045 0.00000 0.00654 0.00661 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09695 0.00013 0.00000 0.00245 0.00248 -2.09447 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01591 -0.00045 0.00000 -0.00654 -0.00661 2.00930 D34 -1.85190 -0.00020 0.00000 0.00015 0.00019 -1.85171 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79414 0.00041 0.00000 0.01100 0.01105 1.80519 D37 1.13090 -0.00171 0.00000 -0.01607 -0.01606 1.11484 D38 -1.63951 -0.00061 0.00000 -0.00501 -0.00498 -1.64449 D39 -0.59994 -0.00083 0.00000 -0.00555 -0.00557 -0.60551 D40 2.91284 0.00027 0.00000 0.00552 0.00551 2.91834 D41 3.07132 -0.00013 0.00000 0.00750 0.00747 3.07878 D42 0.30090 0.00097 0.00000 0.01857 0.01855 0.31945 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85190 0.00020 0.00000 -0.00015 -0.00019 1.85171 D45 -1.79414 -0.00041 0.00000 -0.01100 -0.01105 -1.80519 D46 -1.13090 0.00171 0.00000 0.01607 0.01606 -1.11484 D47 0.59994 0.00083 0.00000 0.00555 0.00557 0.60551 D48 -3.07132 0.00013 0.00000 -0.00750 -0.00747 -3.07878 D49 1.63951 0.00061 0.00000 0.00501 0.00498 1.64449 D50 -2.91284 -0.00027 0.00000 -0.00552 -0.00551 -2.91834 D51 -0.30090 -0.00097 0.00000 -0.01857 -0.01855 -0.31945 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85190 -0.00020 0.00000 0.00015 0.00019 -1.85171 D54 1.79414 0.00041 0.00000 0.01100 0.01105 1.80519 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012922 0.000450 NO RMS Force 0.003915 0.000300 NO Maximum Displacement 0.079376 0.001800 NO RMS Displacement 0.025673 0.001200 NO Predicted change in Energy=-2.524106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093234 1.219052 0.176626 2 6 0 -1.423074 0.000000 -0.411842 3 6 0 -1.093234 -1.219052 0.176626 4 6 0 1.093234 -1.219052 0.176626 5 6 0 1.423074 0.000000 -0.411842 6 6 0 1.093234 1.219052 0.176626 7 1 0 -1.317450 2.145566 -0.344611 8 1 0 -1.610360 0.000000 -1.485976 9 1 0 1.610360 0.000000 -1.485976 10 1 0 1.106766 1.299294 1.259866 11 1 0 1.317450 2.145566 -0.344611 12 1 0 -1.106766 1.299294 1.259866 13 1 0 -1.317450 -2.145566 -0.344611 14 1 0 -1.106766 -1.299294 1.259866 15 1 0 1.106766 -1.299294 1.259866 16 1 0 1.317450 -2.145566 -0.344611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393261 0.000000 3 C 2.438104 1.393261 0.000000 4 C 3.274904 2.857305 2.186469 0.000000 5 C 2.857305 2.846148 2.857305 1.393261 0.000000 6 C 2.186469 2.857305 3.274904 2.438104 1.393261 7 H 1.086457 2.149216 3.412128 4.171779 3.481156 8 H 2.125500 1.090339 2.125500 3.399964 3.217994 9 H 3.399964 3.217994 3.399964 2.125500 1.090339 10 H 2.453538 3.298918 3.515036 2.741470 2.140753 11 H 2.634676 3.481156 4.171779 3.412128 2.149216 12 H 1.086292 2.140753 2.741470 3.515036 3.298918 13 H 3.412128 2.149216 1.086457 2.634676 3.481156 14 H 2.741470 2.140753 1.086292 2.453538 3.298918 15 H 3.515036 3.298918 2.453538 1.086292 2.140753 16 H 4.171779 3.481156 2.634676 1.086457 2.149216 6 7 8 9 10 6 C 0.000000 7 H 2.634676 0.000000 8 H 3.399964 2.447848 0.000000 9 H 2.125500 3.805028 3.220720 0.000000 10 H 1.086292 3.027762 4.075608 3.079191 0.000000 11 H 1.086457 2.634900 3.805028 2.447848 1.826174 12 H 2.453538 1.826174 3.079191 4.075608 2.213531 13 H 4.171779 4.291132 2.447848 3.805028 4.507575 14 H 3.515036 3.806021 3.079191 4.075608 3.413559 15 H 2.741470 4.507575 4.075608 3.079191 2.598588 16 H 3.412128 5.035525 3.805028 2.447848 3.806021 11 12 13 14 15 11 H 0.000000 12 H 3.027762 0.000000 13 H 5.035525 3.806021 0.000000 14 H 4.507575 2.598588 1.826174 0.000000 15 H 3.806021 3.413559 3.027762 2.213531 0.000000 16 H 4.291132 4.507575 2.634900 3.027762 1.826174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219052 1.093234 0.176931 2 6 0 0.000000 1.423074 -0.411537 3 6 0 -1.219052 1.093234 0.176931 4 6 0 -1.219052 -1.093234 0.176931 5 6 0 0.000000 -1.423074 -0.411537 6 6 0 1.219052 -1.093234 0.176931 7 1 0 2.145566 1.317450 -0.344307 8 1 0 0.000000 1.610360 -1.485671 9 1 0 0.000000 -1.610360 -1.485671 10 1 0 1.299294 -1.106766 1.260170 11 1 0 2.145566 -1.317450 -0.344307 12 1 0 1.299294 1.106766 1.260170 13 1 0 -2.145566 1.317450 -0.344307 14 1 0 -1.299294 1.106766 1.260170 15 1 0 -1.299294 -1.106766 1.260170 16 1 0 -2.145566 -1.317450 -0.344307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493113 3.6092420 2.2989650 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7101377077 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.98D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "D:\Physical Computational\Boat TS\boat op.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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=23377770. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543054178 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0101 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 -0.000266858 0.000042023 -0.000249959 2 6 -0.000859929 0.000000000 0.000450573 3 6 -0.000266858 -0.000042023 -0.000249959 4 6 0.000266858 -0.000042023 -0.000249959 5 6 0.000859929 0.000000000 0.000450573 6 6 0.000266858 0.000042023 -0.000249959 7 1 -0.000285547 0.000375793 -0.000103232 8 1 0.000046090 0.000000000 -0.000526546 9 1 -0.000046090 0.000000000 -0.000526546 10 1 0.000183107 0.000054010 0.000391178 11 1 0.000285547 0.000375793 -0.000103232 12 1 -0.000183107 0.000054010 0.000391178 13 1 -0.000285547 -0.000375793 -0.000103232 14 1 -0.000183107 -0.000054010 0.000391178 15 1 0.000183107 -0.000054010 0.000391178 16 1 0.000285547 -0.000375793 -0.000103232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859929 RMS 0.000312153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870784 RMS 0.000222243 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 --- -0.03074 0.00197 0.00564 0.00815 0.01046 Eigenvalues --- 0.01099 0.01241 0.01539 0.02301 0.02572 Eigenvalues --- 0.02675 0.02735 0.02810 0.02824 0.03103 Eigenvalues --- 0.04172 0.04584 0.05258 0.05328 0.05416 Eigenvalues --- 0.05973 0.06091 0.06816 0.06963 0.09798 Eigenvalues --- 0.12176 0.12379 0.17164 0.32744 0.33754 Eigenvalues --- 0.37597 0.37849 0.38536 0.38736 0.38801 Eigenvalues --- 0.38813 0.38821 0.38882 0.40216 0.42259 Eigenvalues --- 0.46046 0.54630 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D53 D16 1 0.51160 -0.51160 -0.15640 0.15640 -0.15640 D44 D24 D50 D6 D40 1 0.15640 0.11659 -0.11659 0.11659 -0.11659 RFO step: Lambda0=0.000000000D+00 Lambda=-6.51528365D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00503683 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 ClnCor: largest displacement from symmetrization is 8.28D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00053 0.00000 0.00019 0.00019 2.63307 R2 4.13183 0.00087 0.00000 0.03044 0.03044 4.16227 R3 2.05311 0.00043 0.00000 0.00108 0.00108 2.05418 R4 2.05279 0.00039 0.00000 0.00112 0.00112 2.05392 R5 2.63288 0.00053 0.00000 0.00019 0.00019 2.63307 R6 2.06044 0.00051 0.00000 0.00153 0.00153 2.06197 R7 4.13183 0.00087 0.00000 0.03044 0.03044 4.16227 R8 2.05311 0.00043 0.00000 0.00108 0.00108 2.05418 R9 2.05279 0.00039 0.00000 0.00112 0.00112 2.05392 R10 2.63288 0.00053 0.00000 0.00019 0.00019 2.63307 R11 2.05279 0.00039 0.00000 0.00112 0.00112 2.05392 R12 2.05311 0.00043 0.00000 0.00108 0.00108 2.05418 R13 2.63288 0.00053 0.00000 0.00019 0.00019 2.63307 R14 2.06044 0.00051 0.00000 0.00153 0.00153 2.06197 R15 2.05279 0.00039 0.00000 0.00112 0.00112 2.05392 R16 2.05311 0.00043 0.00000 0.00108 0.00108 2.05418 R17 4.18297 0.00027 0.00000 0.01940 0.01940 4.20236 R18 4.18297 0.00027 0.00000 0.01940 0.01940 4.20236 A1 1.80980 0.00010 0.00000 -0.00275 -0.00275 1.80706 A2 2.08824 -0.00002 0.00000 0.00112 0.00112 2.08936 A3 2.07472 0.00000 0.00000 0.00087 0.00086 2.07558 A4 1.77866 0.00014 0.00000 0.00074 0.00074 1.77941 A5 1.58325 -0.00015 0.00000 -0.00270 -0.00270 1.58056 A6 1.99637 -0.00003 0.00000 0.00044 0.00044 1.99681 A7 2.13072 0.00001 0.00000 0.00285 0.00285 2.13357 A8 2.04514 -0.00003 0.00000 -0.00064 -0.00064 2.04449 A9 2.04514 -0.00003 0.00000 -0.00064 -0.00064 2.04449 A10 1.80980 0.00010 0.00000 -0.00275 -0.00275 1.80706 A11 2.08824 -0.00002 0.00000 0.00112 0.00112 2.08936 A12 2.07472 0.00000 0.00000 0.00087 0.00086 2.07558 A13 1.77866 0.00014 0.00000 0.00074 0.00074 1.77941 A14 1.58325 -0.00015 0.00000 -0.00270 -0.00270 1.58056 A15 1.99637 -0.00003 0.00000 0.00044 0.00044 1.99681 A16 1.80980 0.00010 0.00000 -0.00275 -0.00275 1.80706 A17 1.58325 -0.00015 0.00000 -0.00270 -0.00270 1.58056 A18 1.77866 0.00014 0.00000 0.00074 0.00074 1.77941 A19 2.07472 0.00000 0.00000 0.00087 0.00086 2.07558 A20 2.08824 -0.00002 0.00000 0.00112 0.00112 2.08936 A21 1.99637 -0.00003 0.00000 0.00044 0.00044 1.99681 A22 2.13072 0.00001 0.00000 0.00285 0.00285 2.13357 A23 2.04514 -0.00003 0.00000 -0.00064 -0.00064 2.04449 A24 2.04514 -0.00003 0.00000 -0.00064 -0.00064 2.04449 A25 1.80980 0.00010 0.00000 -0.00275 -0.00275 1.80706 A26 1.58325 -0.00015 0.00000 -0.00270 -0.00270 1.58056 A27 1.77866 0.00014 0.00000 0.00074 0.00074 1.77941 A28 2.07472 0.00000 0.00000 0.00087 0.00086 2.07558 A29 2.08824 -0.00002 0.00000 0.00112 0.00112 2.08936 A30 1.99637 -0.00003 0.00000 0.00044 0.00044 1.99681 A31 1.55834 0.00015 0.00000 0.00270 0.00270 1.56104 A32 1.55834 0.00015 0.00000 0.00270 0.00270 1.56104 A33 1.55834 0.00015 0.00000 0.00270 0.00270 1.56104 A34 1.55834 0.00015 0.00000 0.00270 0.00270 1.56104 D1 1.11484 -0.00021 0.00000 0.00422 0.00422 1.11906 D2 -1.64449 -0.00008 0.00000 -0.00024 -0.00024 -1.64473 D3 3.07878 0.00002 0.00000 0.00374 0.00374 3.08252 D4 0.31945 0.00015 0.00000 -0.00072 -0.00072 0.31873 D5 -0.60551 -0.00009 0.00000 0.00877 0.00877 -0.59674 D6 2.91834 0.00004 0.00000 0.00431 0.00431 2.92265 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09447 0.00003 0.00000 0.00030 0.00029 -2.09418 D9 2.17941 0.00007 0.00000 0.00041 0.00040 2.17981 D10 -2.17941 -0.00007 0.00000 -0.00041 -0.00040 -2.17981 D11 2.00930 -0.00005 0.00000 -0.00011 -0.00011 2.00920 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09447 -0.00003 0.00000 -0.00030 -0.00029 2.09418 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00005 0.00000 0.00011 0.00011 -2.00920 D16 1.85171 0.00002 0.00000 -0.00459 -0.00458 1.84713 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80519 -0.00008 0.00000 0.00039 0.00039 -1.80480 D19 -1.11484 0.00021 0.00000 -0.00422 -0.00422 -1.11906 D20 -3.07878 -0.00002 0.00000 -0.00374 -0.00374 -3.08252 D21 0.60551 0.00009 0.00000 -0.00877 -0.00877 0.59674 D22 1.64449 0.00008 0.00000 0.00024 0.00024 1.64473 D23 -0.31945 -0.00015 0.00000 0.00072 0.00072 -0.31873 D24 -2.91834 -0.00004 0.00000 -0.00431 -0.00431 -2.92265 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09447 -0.00003 0.00000 -0.00030 -0.00029 2.09418 D27 -2.17941 -0.00007 0.00000 -0.00041 -0.00040 -2.17981 D28 2.17941 0.00007 0.00000 0.00041 0.00040 2.17981 D29 -2.00930 0.00005 0.00000 0.00011 0.00011 -2.00920 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09447 0.00003 0.00000 0.00030 0.00029 -2.09418 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00930 -0.00005 0.00000 -0.00011 -0.00011 2.00920 D34 -1.85171 -0.00002 0.00000 0.00459 0.00458 -1.84713 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80519 0.00008 0.00000 -0.00039 -0.00039 1.80480 D37 1.11484 -0.00021 0.00000 0.00422 0.00422 1.11906 D38 -1.64449 -0.00008 0.00000 -0.00024 -0.00024 -1.64473 D39 -0.60551 -0.00009 0.00000 0.00877 0.00877 -0.59674 D40 2.91834 0.00004 0.00000 0.00431 0.00431 2.92265 D41 3.07878 0.00002 0.00000 0.00374 0.00374 3.08252 D42 0.31945 0.00015 0.00000 -0.00072 -0.00072 0.31873 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85171 0.00002 0.00000 -0.00459 -0.00458 1.84713 D45 -1.80519 -0.00008 0.00000 0.00039 0.00039 -1.80480 D46 -1.11484 0.00021 0.00000 -0.00422 -0.00422 -1.11906 D47 0.60551 0.00009 0.00000 -0.00877 -0.00877 0.59674 D48 -3.07878 -0.00002 0.00000 -0.00374 -0.00374 -3.08252 D49 1.64449 0.00008 0.00000 0.00024 0.00024 1.64473 D50 -2.91834 -0.00004 0.00000 -0.00431 -0.00431 -2.92265 D51 -0.31945 -0.00015 0.00000 0.00072 0.00072 -0.31873 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85171 -0.00002 0.00000 0.00459 0.00458 -1.84713 D54 1.80519 0.00008 0.00000 -0.00039 -0.00039 1.80480 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.016939 0.001800 NO RMS Displacement 0.005038 0.001200 NO Predicted change in Energy=-3.268541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101288 1.220102 0.176639 2 6 0 -1.427430 0.000000 -0.411954 3 6 0 -1.101288 -1.220102 0.176639 4 6 0 1.101288 -1.220102 0.176639 5 6 0 1.427430 0.000000 -0.411954 6 6 0 1.101288 1.220102 0.176639 7 1 0 -1.326414 2.147035 -0.344650 8 1 0 -1.613676 0.000000 -1.487091 9 1 0 1.613676 0.000000 -1.487091 10 1 0 1.111897 1.300345 1.260506 11 1 0 1.326414 2.147035 -0.344650 12 1 0 -1.111897 1.300345 1.260506 13 1 0 -1.326414 -2.147035 -0.344650 14 1 0 -1.111897 -1.300345 1.260506 15 1 0 1.111897 -1.300345 1.260506 16 1 0 1.326414 -2.147035 -0.344650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393362 0.000000 3 C 2.440203 1.393362 0.000000 4 C 3.287238 2.868712 2.202577 0.000000 5 C 2.868712 2.854860 2.868712 1.393362 0.000000 6 C 2.202577 2.868712 3.287238 2.440203 1.393362 7 H 1.087028 2.150463 3.414679 4.183669 3.492555 8 H 2.125838 1.091149 2.125838 3.409938 3.225561 9 H 3.409938 3.225561 3.409938 2.125838 1.091149 10 H 2.465644 3.306993 3.524998 2.743635 2.141864 11 H 2.650412 3.492555 4.183669 3.414679 2.150463 12 H 1.086885 2.141864 2.743635 3.524998 3.306993 13 H 3.414679 2.150463 1.087028 2.650412 3.492555 14 H 2.743635 2.141864 1.086885 2.465644 3.306993 15 H 3.524998 3.306993 2.465644 1.086885 2.141864 16 H 4.183669 3.492555 2.650412 1.087028 2.150463 6 7 8 9 10 6 C 0.000000 7 H 2.650412 0.000000 8 H 3.409938 2.448969 0.000000 9 H 2.125838 3.815633 3.227352 0.000000 10 H 1.086885 3.039534 4.082761 3.080904 0.000000 11 H 1.087028 2.652827 3.815633 2.448969 1.827410 12 H 2.465644 1.827410 3.080904 4.082761 2.223795 13 H 4.183669 4.294069 2.448969 3.815633 4.517335 14 H 3.524998 3.808802 3.080904 4.082761 3.421820 15 H 2.743635 4.517335 4.082761 3.080904 2.600691 16 H 3.414679 5.047427 3.815633 2.448969 3.808802 11 12 13 14 15 11 H 0.000000 12 H 3.039534 0.000000 13 H 5.047427 3.808802 0.000000 14 H 4.517335 2.600691 1.827410 0.000000 15 H 3.808802 3.421820 3.039534 2.223795 0.000000 16 H 4.294069 4.517335 2.652827 3.039534 1.827410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220102 1.101288 0.176962 2 6 0 0.000000 1.427430 -0.411631 3 6 0 -1.220102 1.101288 0.176962 4 6 0 -1.220102 -1.101288 0.176962 5 6 0 0.000000 -1.427430 -0.411631 6 6 0 1.220102 -1.101288 0.176962 7 1 0 2.147035 1.326414 -0.344327 8 1 0 0.000000 1.613676 -1.486768 9 1 0 0.000000 -1.613676 -1.486768 10 1 0 1.300345 -1.111897 1.260830 11 1 0 2.147035 -1.326414 -0.344327 12 1 0 1.300345 1.111897 1.260830 13 1 0 -2.147035 1.326414 -0.344327 14 1 0 -1.300345 1.111897 1.260830 15 1 0 -1.300345 -1.111897 1.260830 16 1 0 -2.147035 -1.326414 -0.344327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424660 3.5754072 2.2837077 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2395234085 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "D:\Physical Computational\Boat TS\boat op.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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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(RB3LYP) = -234.543091734 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0102 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 -0.000094789 -0.000013622 -0.000005392 2 6 -0.000124263 0.000000000 0.000006692 3 6 -0.000094789 0.000013622 -0.000005392 4 6 0.000094789 0.000013622 -0.000005392 5 6 0.000124263 0.000000000 0.000006692 6 6 0.000094789 -0.000013622 -0.000005392 7 1 -0.000029877 -0.000022443 0.000014831 8 1 0.000008724 0.000000000 0.000012401 9 1 -0.000008724 0.000000000 0.000012401 10 1 0.000029085 0.000000370 -0.000018986 11 1 0.000029877 -0.000022443 0.000014831 12 1 -0.000029085 0.000000370 -0.000018986 13 1 -0.000029877 0.000022443 0.000014831 14 1 -0.000029085 -0.000000370 -0.000018986 15 1 0.000029085 -0.000000370 -0.000018986 16 1 0.000029877 0.000022443 0.000014831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124263 RMS 0.000040703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166725 RMS 0.000029538 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03074 0.00197 0.00564 0.00751 0.01045 Eigenvalues --- 0.01099 0.01241 0.01540 0.02301 0.02572 Eigenvalues --- 0.02675 0.02707 0.02811 0.02824 0.03103 Eigenvalues --- 0.04172 0.04584 0.05259 0.05328 0.05361 Eigenvalues --- 0.05973 0.06027 0.06712 0.06816 0.09798 Eigenvalues --- 0.12176 0.12380 0.17082 0.32744 0.33753 Eigenvalues --- 0.37597 0.37854 0.38534 0.38736 0.38801 Eigenvalues --- 0.38815 0.38821 0.38884 0.40216 0.42258 Eigenvalues --- 0.46045 0.54629 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D53 D16 1 -0.51145 0.51145 -0.15661 0.15661 -0.15661 D44 D24 D50 D6 D40 1 0.15661 0.11676 -0.11676 0.11676 -0.11676 RFO step: Lambda0=0.000000000D+00 Lambda=-2.56295280D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118602 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 -0.00002 0.00000 -0.00024 -0.00024 2.63283 R2 4.16227 0.00017 0.00000 0.00761 0.00761 4.16988 R3 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R4 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R5 2.63307 -0.00002 0.00000 -0.00024 -0.00024 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16227 0.00017 0.00000 0.00761 0.00761 4.16988 R8 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R10 2.63307 -0.00002 0.00000 -0.00024 -0.00024 2.63283 R11 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R12 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R13 2.63307 -0.00002 0.00000 -0.00024 -0.00024 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R16 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R17 4.20236 0.00004 0.00000 0.00402 0.00402 4.20639 R18 4.20236 0.00004 0.00000 0.00402 0.00402 4.20639 A1 1.80706 0.00003 0.00000 -0.00071 -0.00071 1.80634 A2 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A3 2.07558 0.00000 0.00000 0.00030 0.00030 2.07588 A4 1.77941 0.00002 0.00000 0.00002 0.00002 1.77943 A5 1.58056 -0.00003 0.00000 -0.00087 -0.00087 1.57968 A6 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A8 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80706 0.00003 0.00000 -0.00071 -0.00071 1.80634 A11 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A12 2.07558 0.00000 0.00000 0.00030 0.00030 2.07588 A13 1.77941 0.00002 0.00000 0.00002 0.00002 1.77943 A14 1.58056 -0.00003 0.00000 -0.00087 -0.00087 1.57968 A15 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80706 0.00003 0.00000 -0.00071 -0.00071 1.80634 A17 1.58056 -0.00003 0.00000 -0.00087 -0.00087 1.57968 A18 1.77941 0.00002 0.00000 0.00002 0.00002 1.77943 A19 2.07558 0.00000 0.00000 0.00030 0.00030 2.07588 A20 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A21 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A23 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04449 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80706 0.00003 0.00000 -0.00071 -0.00071 1.80634 A26 1.58056 -0.00003 0.00000 -0.00087 -0.00087 1.57968 A27 1.77941 0.00002 0.00000 0.00002 0.00002 1.77943 A28 2.07558 0.00000 0.00000 0.00030 0.00030 2.07588 A29 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A31 1.56104 0.00003 0.00000 0.00087 0.00087 1.56191 A32 1.56104 0.00003 0.00000 0.00087 0.00087 1.56191 A33 1.56104 0.00003 0.00000 0.00087 0.00087 1.56191 A34 1.56104 0.00003 0.00000 0.00087 0.00087 1.56191 D1 1.11906 -0.00003 0.00000 0.00126 0.00126 1.12032 D2 -1.64473 -0.00002 0.00000 -0.00058 -0.00058 -1.64532 D3 3.08252 0.00001 0.00000 0.00089 0.00089 3.08341 D4 0.31873 0.00002 0.00000 -0.00096 -0.00096 0.31777 D5 -0.59674 -0.00002 0.00000 0.00263 0.00263 -0.59411 D6 2.92265 0.00000 0.00000 0.00078 0.00078 2.92343 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09418 0.00000 0.00000 0.00004 0.00004 -2.09413 D9 2.17981 0.00001 0.00000 -0.00005 -0.00005 2.17976 D10 -2.17981 -0.00001 0.00000 0.00005 0.00005 -2.17976 D11 2.00920 0.00000 0.00000 0.00010 0.00010 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09418 0.00000 0.00000 -0.00004 -0.00004 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00920 0.00000 0.00000 -0.00010 -0.00010 -2.00929 D16 1.84713 0.00002 0.00000 -0.00128 -0.00128 1.84585 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80480 -0.00001 0.00000 0.00035 0.00035 -1.80444 D19 -1.11906 0.00003 0.00000 -0.00126 -0.00126 -1.12032 D20 -3.08252 -0.00001 0.00000 -0.00089 -0.00089 -3.08341 D21 0.59674 0.00002 0.00000 -0.00263 -0.00263 0.59411 D22 1.64473 0.00002 0.00000 0.00058 0.00058 1.64532 D23 -0.31873 -0.00002 0.00000 0.00096 0.00096 -0.31777 D24 -2.92265 0.00000 0.00000 -0.00078 -0.00078 -2.92343 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09418 0.00000 0.00000 -0.00004 -0.00004 2.09413 D27 -2.17981 -0.00001 0.00000 0.00005 0.00005 -2.17976 D28 2.17981 0.00001 0.00000 -0.00005 -0.00005 2.17976 D29 -2.00920 0.00000 0.00000 -0.00010 -0.00010 -2.00929 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09418 0.00000 0.00000 0.00004 0.00004 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00920 0.00000 0.00000 0.00010 0.00010 2.00929 D34 -1.84713 -0.00002 0.00000 0.00128 0.00128 -1.84585 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80480 0.00001 0.00000 -0.00035 -0.00035 1.80444 D37 1.11906 -0.00003 0.00000 0.00126 0.00126 1.12032 D38 -1.64473 -0.00002 0.00000 -0.00058 -0.00058 -1.64532 D39 -0.59674 -0.00002 0.00000 0.00263 0.00263 -0.59411 D40 2.92265 0.00000 0.00000 0.00078 0.00078 2.92343 D41 3.08252 0.00001 0.00000 0.00089 0.00089 3.08341 D42 0.31873 0.00002 0.00000 -0.00096 -0.00096 0.31777 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84713 0.00002 0.00000 -0.00128 -0.00128 1.84585 D45 -1.80480 -0.00001 0.00000 0.00035 0.00035 -1.80444 D46 -1.11906 0.00003 0.00000 -0.00126 -0.00126 -1.12032 D47 0.59674 0.00002 0.00000 -0.00263 -0.00263 0.59411 D48 -3.08252 -0.00001 0.00000 -0.00089 -0.00089 -3.08341 D49 1.64473 0.00002 0.00000 0.00058 0.00058 1.64532 D50 -2.92265 0.00000 0.00000 -0.00078 -0.00078 -2.92343 D51 -0.31873 -0.00002 0.00000 0.00096 0.00096 -0.31777 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84713 -0.00002 0.00000 0.00128 0.00128 -1.84585 D54 1.80480 0.00001 0.00000 -0.00035 -0.00035 1.80444 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003831 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-1.281476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103303 1.220140 0.176662 2 6 0 -1.428448 0.000000 -0.412101 3 6 0 -1.103303 -1.220140 0.176662 4 6 0 1.103303 -1.220140 0.176662 5 6 0 1.428448 0.000000 -0.412101 6 6 0 1.103303 1.220140 0.176662 7 1 0 -1.328441 2.147061 -0.344564 8 1 0 -1.614923 0.000000 -1.487186 9 1 0 1.614923 0.000000 -1.487186 10 1 0 1.112962 1.300225 1.260518 11 1 0 1.328441 2.147061 -0.344564 12 1 0 -1.112962 1.300225 1.260518 13 1 0 -1.328441 -2.147061 -0.344564 14 1 0 -1.112962 -1.300225 1.260518 15 1 0 1.112962 -1.300225 1.260518 16 1 0 1.328441 -2.147061 -0.344564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440279 1.393234 0.000000 4 C 3.289996 2.871436 2.206606 0.000000 5 C 2.871436 2.856897 2.871436 1.393234 0.000000 6 C 2.206606 2.871436 3.289996 2.440279 1.393234 7 H 1.086990 2.150450 3.414733 4.186059 3.494978 8 H 2.125767 1.091138 2.125767 3.412607 3.227680 9 H 3.412607 3.227680 3.412607 2.125767 1.091138 10 H 2.468398 3.308626 3.526870 2.743551 2.141908 11 H 2.654098 3.494978 4.186059 3.414733 2.150450 12 H 1.086853 2.141908 2.743551 3.526870 3.308626 13 H 3.414733 2.150450 1.086990 2.654098 3.494978 14 H 2.743551 2.141908 1.086853 2.468398 3.308626 15 H 3.526870 3.308626 2.468398 1.086853 2.141908 16 H 4.186059 3.494978 2.654098 1.086990 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654098 0.000000 8 H 3.412607 2.448986 0.000000 9 H 2.125767 3.818226 3.229847 0.000000 10 H 1.086853 3.042016 4.084338 3.080978 0.000000 11 H 1.086990 2.656881 3.818226 2.448986 1.827525 12 H 2.468398 1.827525 3.080978 4.084338 2.225924 13 H 4.186059 4.294122 2.448986 3.818226 4.518906 14 H 3.526870 3.808740 3.080978 4.084338 3.423022 15 H 2.743551 4.518906 4.084338 3.080978 2.600450 16 H 3.414733 5.049604 3.818226 2.448986 3.808740 11 12 13 14 15 11 H 0.000000 12 H 3.042016 0.000000 13 H 5.049604 3.808740 0.000000 14 H 4.518906 2.600450 1.827525 0.000000 15 H 3.808740 3.423022 3.042016 2.225924 0.000000 16 H 4.294122 4.518906 2.656881 3.042016 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220140 1.103303 0.177007 2 6 0 0.000000 1.428448 -0.411755 3 6 0 -1.220140 1.103303 0.177007 4 6 0 -1.220140 -1.103303 0.177007 5 6 0 0.000000 -1.428448 -0.411755 6 6 0 1.220140 -1.103303 0.177007 7 1 0 2.147061 1.328441 -0.344218 8 1 0 0.000000 1.614923 -1.486841 9 1 0 0.000000 -1.614923 -1.486841 10 1 0 1.300225 -1.112962 1.260863 11 1 0 2.147061 -1.328441 -0.344218 12 1 0 1.300225 1.112962 1.260863 13 1 0 -2.147061 1.328441 -0.344218 14 1 0 -1.300225 1.112962 1.260863 15 1 0 -1.300225 -1.112962 1.260863 16 1 0 -2.147061 -1.328441 -0.344218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421793 3.5671793 2.2803485 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1463919999 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "D:\Physical Computational\Boat TS\boat op.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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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(RB3LYP) = -234.543093070 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0102 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 -0.000005270 0.000000619 0.000003243 2 6 -0.000007761 0.000000000 -0.000008493 3 6 -0.000005270 -0.000000619 0.000003243 4 6 0.000005270 -0.000000619 0.000003243 5 6 0.000007761 0.000000000 -0.000008493 6 6 0.000005270 0.000000619 0.000003243 7 1 -0.000000016 -0.000006261 0.000003093 8 1 0.000001613 0.000000000 0.000008878 9 1 -0.000001613 0.000000000 0.000008878 10 1 0.000000922 -0.000000614 -0.000006529 11 1 0.000000016 -0.000006261 0.000003093 12 1 -0.000000922 -0.000000614 -0.000006529 13 1 -0.000000016 0.000006261 0.000003093 14 1 -0.000000922 0.000000614 -0.000006529 15 1 0.000000922 0.000000614 -0.000006529 16 1 0.000000016 0.000006261 0.000003093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008878 RMS 0.000004455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009023 RMS 0.000002895 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03074 0.00197 0.00564 0.00748 0.01044 Eigenvalues --- 0.01099 0.01241 0.01540 0.02301 0.02572 Eigenvalues --- 0.02675 0.02706 0.02811 0.02824 0.03103 Eigenvalues --- 0.04172 0.04583 0.05259 0.05328 0.05368 Eigenvalues --- 0.05973 0.06037 0.06739 0.06816 0.09798 Eigenvalues --- 0.12176 0.12380 0.17086 0.32744 0.33753 Eigenvalues --- 0.37597 0.37845 0.38534 0.38736 0.38801 Eigenvalues --- 0.38803 0.38821 0.38874 0.40216 0.42258 Eigenvalues --- 0.46045 0.54611 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D53 D16 1 0.51138 -0.51138 -0.15669 0.15669 -0.15669 D44 D24 D50 D6 D40 1 0.15669 0.11681 -0.11681 0.11681 -0.11681 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005468 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R2 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R7 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20639 0.00000 0.00000 0.00015 0.00015 4.20654 R18 4.20639 0.00000 0.00000 0.00015 0.00015 4.20654 A1 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A31 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A32 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31777 0.00000 0.00000 -0.00005 -0.00005 0.31772 D5 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59399 D6 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D19 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D20 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D21 0.59411 0.00000 0.00000 -0.00013 -0.00013 0.59399 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31777 0.00000 0.00000 0.00005 0.00005 -0.31772 D24 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D27 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D34 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D38 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D39 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59399 D40 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D41 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D42 0.31777 0.00000 0.00000 -0.00005 -0.00005 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D45 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D46 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D47 0.59411 0.00000 0.00000 -0.00013 -0.00013 0.59399 D48 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D51 -0.31777 0.00000 0.00000 0.00005 0.00005 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D54 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.446211D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4958 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7242 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.939 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9537 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5092 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4258 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1456 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4958 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.939 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5092 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4258 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5092 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9537 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.939 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4258 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1456 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1456 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4958 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5092 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.939 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7242 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4258 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4908 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4908 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4908 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4908 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1897 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2697 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6661 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2067 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0402 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5004 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9849 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9849 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.124 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7593 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3869 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1897 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6661 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0402 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2697 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2067 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5004 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9849 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8911 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8911 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.124 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7593 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3869 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1897 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2697 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0402 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5004 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6661 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2067 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7593 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3869 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1897 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0402 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6661 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2697 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5004 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2067 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7593 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3869 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103303 1.220140 0.176662 2 6 0 -1.428448 0.000000 -0.412101 3 6 0 -1.103303 -1.220140 0.176662 4 6 0 1.103303 -1.220140 0.176662 5 6 0 1.428448 0.000000 -0.412101 6 6 0 1.103303 1.220140 0.176662 7 1 0 -1.328441 2.147061 -0.344564 8 1 0 -1.614923 0.000000 -1.487186 9 1 0 1.614923 0.000000 -1.487186 10 1 0 1.112962 1.300225 1.260518 11 1 0 1.328441 2.147061 -0.344564 12 1 0 -1.112962 1.300225 1.260518 13 1 0 -1.328441 -2.147061 -0.344564 14 1 0 -1.112962 -1.300225 1.260518 15 1 0 1.112962 -1.300225 1.260518 16 1 0 1.328441 -2.147061 -0.344564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440279 1.393234 0.000000 4 C 3.289996 2.871436 2.206606 0.000000 5 C 2.871436 2.856897 2.871436 1.393234 0.000000 6 C 2.206606 2.871436 3.289996 2.440279 1.393234 7 H 1.086990 2.150450 3.414733 4.186059 3.494978 8 H 2.125767 1.091138 2.125767 3.412607 3.227680 9 H 3.412607 3.227680 3.412607 2.125767 1.091138 10 H 2.468398 3.308626 3.526870 2.743551 2.141908 11 H 2.654098 3.494978 4.186059 3.414733 2.150450 12 H 1.086853 2.141908 2.743551 3.526870 3.308626 13 H 3.414733 2.150450 1.086990 2.654098 3.494978 14 H 2.743551 2.141908 1.086853 2.468398 3.308626 15 H 3.526870 3.308626 2.468398 1.086853 2.141908 16 H 4.186059 3.494978 2.654098 1.086990 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654098 0.000000 8 H 3.412607 2.448986 0.000000 9 H 2.125767 3.818226 3.229847 0.000000 10 H 1.086853 3.042016 4.084338 3.080978 0.000000 11 H 1.086990 2.656881 3.818226 2.448986 1.827525 12 H 2.468398 1.827525 3.080978 4.084338 2.225924 13 H 4.186059 4.294122 2.448986 3.818226 4.518906 14 H 3.526870 3.808740 3.080978 4.084338 3.423022 15 H 2.743551 4.518906 4.084338 3.080978 2.600450 16 H 3.414733 5.049604 3.818226 2.448986 3.808740 11 12 13 14 15 11 H 0.000000 12 H 3.042016 0.000000 13 H 5.049604 3.808740 0.000000 14 H 4.518906 2.600450 1.827525 0.000000 15 H 3.808740 3.423022 3.042016 2.225924 0.000000 16 H 4.294122 4.518906 2.656881 3.042016 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220140 1.103303 0.177007 2 6 0 0.000000 1.428448 -0.411755 3 6 0 -1.220140 1.103303 0.177007 4 6 0 -1.220140 -1.103303 0.177007 5 6 0 0.000000 -1.428448 -0.411755 6 6 0 1.220140 -1.103303 0.177007 7 1 0 2.147061 1.328441 -0.344218 8 1 0 0.000000 1.614923 -1.486841 9 1 0 0.000000 -1.614923 -1.486841 10 1 0 1.300225 -1.112962 1.260863 11 1 0 2.147061 -1.328441 -0.344218 12 1 0 1.300225 1.112962 1.260863 13 1 0 -2.147061 1.328441 -0.344218 14 1 0 -1.300225 1.112962 1.260863 15 1 0 -1.300225 -1.112962 1.260863 16 1 0 -2.147061 -1.328441 -0.344218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421793 3.5671793 2.2803485 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72811 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21502 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17969 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31338 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76022 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092619 0.566544 -0.042818 -0.021191 -0.023317 0.107711 2 C 0.566544 4.723803 0.566544 -0.023317 -0.041572 -0.023317 3 C -0.042818 0.566544 5.092619 0.107711 -0.023317 -0.021191 4 C -0.021191 -0.023317 0.107711 5.092619 0.566544 -0.042818 5 C -0.023317 -0.041572 -0.023317 0.566544 4.723803 0.566544 6 C 0.107711 -0.023317 -0.021191 -0.042818 0.566544 5.092619 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013112 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007184 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013112 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013112 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013112 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013112 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001183 5 C 0.000375 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013112 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000051 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000375 3 C 0.364835 0.370465 -0.013112 -0.007184 4 C -0.007184 -0.013112 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001472 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338318 2 C -0.020188 3 C -0.338318 4 C -0.338318 5 C -0.020188 6 C -0.338318 7 H 0.144298 8 H 0.117058 9 H 0.117058 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048435 2 C 0.096870 3 C -0.048435 4 C -0.048435 5 C 0.096870 6 C -0.048435 Electronic spatial extent (au): = 605.5340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5686 YY= -42.4845 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3196 YY= -4.5963 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2144 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5294 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1254 YYYY= -436.1287 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4760 XXZZ= -70.2662 YYZZ= -79.0143 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251463919999D+02 E-N=-9.924401714815D+02 KE= 2.321693599499D+02 Symmetry A1 KE= 7.471328151870D+01 Symmetry A2 KE= 3.981795582080D+01 Symmetry B1 KE= 4.133574788518D+01 Symmetry B2 KE= 7.630237472525D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP76|FTS|RB3LYP|6-31G(d)|C6H10|PM3412|22-J an-2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity||boat opt||0,1|C,-1.1033029978,1.2201395773,0.1766616433|C,-1.428 4483236,0.,-0.4121008756|C,-1.1033029978,-1.2201395773,0.1766616433|C, 1.1033029978,-1.2201395773,0.1766616433|C,1.4284483236,0.,-0.412100875 6|C,1.1033029978,1.2201395773,0.1766616433|H,-1.3284406535,2.147061164 4,-0.3445635278|H,-1.6149233641,0.,-1.4871864241|H,1.6149233641,0.,-1. 4871864241|H,1.1129621034,1.3002248992,1.2605175189|H,1.3284406535,2.1 470611644,-0.3445635278|H,-1.1129621034,1.3002248992,1.2605175189|H,-1 .3284406535,-2.1470611644,-0.3445635278|H,-1.1129621034,-1.3002248992, 1.2605175189|H,1.1129621034,-1.3002248992,1.2605175189|H,1.3284406535, -2.1470611644,-0.3445635278||Version=EM64W-G09RevD.01|State=1-A1|HF=-2 34.5430931|RMSD=4.084e-009|RMSF=4.455e-006|Dipole=0.,0.,0.0241265|Quad rupole=-3.4172083,1.7245783,1.69263,0.,0.,0.|PG=C02V [SGV(C2H2),X(C4H8 )]||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 6 minutes 4.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 22 21:30:30 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "D:\Physical Computational\Boat TS\boat op.chk" -------- boat opt -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1033029978,1.2201395773,0.1766616433 C,0,-1.4284483236,0.,-0.4121008756 C,0,-1.1033029978,-1.2201395773,0.1766616433 C,0,1.1033029978,-1.2201395773,0.1766616433 C,0,1.4284483236,0.,-0.4121008756 C,0,1.1033029978,1.2201395773,0.1766616433 H,0,-1.3284406535,2.1470611644,-0.3445635278 H,0,-1.6149233641,0.,-1.4871864241 H,0,1.6149233641,0.,-1.4871864241 H,0,1.1129621034,1.3002248992,1.2605175189 H,0,1.3284406535,2.1470611644,-0.3445635278 H,0,-1.1129621034,1.3002248992,1.2605175189 H,0,-1.3284406535,-2.1470611644,-0.3445635278 H,0,-1.1129621034,-1.3002248992,1.2605175189 H,0,1.1129621034,-1.3002248992,1.2605175189 H,0,1.3284406535,-2.1470611644,-0.3445635278 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.2259 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4958 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7242 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.939 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9537 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5092 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4258 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2702 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1456 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1456 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4958 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7242 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.939 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9537 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5092 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4258 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4958 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5092 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9537 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.939 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7242 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4258 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2702 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1456 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1456 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4958 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5092 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9537 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.939 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7242 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4258 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4908 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4908 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4908 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4908 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1897 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2697 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6661 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2067 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0402 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5004 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9849 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8911 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8911 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.124 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9849 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.124 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7593 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.3869 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1897 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6661 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0402 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2697 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2067 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.5004 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.9849 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8911 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8911 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.124 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9849 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.124 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7593 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.3869 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1897 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2697 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0402 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5004 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6661 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2067 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7593 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3869 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1897 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0402 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6661 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2697 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5004 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2067 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7593 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3869 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 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 -1.103303 1.220140 0.176662 2 6 0 -1.428448 0.000000 -0.412101 3 6 0 -1.103303 -1.220140 0.176662 4 6 0 1.103303 -1.220140 0.176662 5 6 0 1.428448 0.000000 -0.412101 6 6 0 1.103303 1.220140 0.176662 7 1 0 -1.328441 2.147061 -0.344564 8 1 0 -1.614923 0.000000 -1.487186 9 1 0 1.614923 0.000000 -1.487186 10 1 0 1.112962 1.300225 1.260518 11 1 0 1.328441 2.147061 -0.344564 12 1 0 -1.112962 1.300225 1.260518 13 1 0 -1.328441 -2.147061 -0.344564 14 1 0 -1.112962 -1.300225 1.260518 15 1 0 1.112962 -1.300225 1.260518 16 1 0 1.328441 -2.147061 -0.344564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440279 1.393234 0.000000 4 C 3.289996 2.871436 2.206606 0.000000 5 C 2.871436 2.856897 2.871436 1.393234 0.000000 6 C 2.206606 2.871436 3.289996 2.440279 1.393234 7 H 1.086990 2.150450 3.414733 4.186059 3.494978 8 H 2.125767 1.091138 2.125767 3.412607 3.227680 9 H 3.412607 3.227680 3.412607 2.125767 1.091138 10 H 2.468398 3.308626 3.526870 2.743551 2.141908 11 H 2.654098 3.494978 4.186059 3.414733 2.150450 12 H 1.086853 2.141908 2.743551 3.526870 3.308626 13 H 3.414733 2.150450 1.086990 2.654098 3.494978 14 H 2.743551 2.141908 1.086853 2.468398 3.308626 15 H 3.526870 3.308626 2.468398 1.086853 2.141908 16 H 4.186059 3.494978 2.654098 1.086990 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654098 0.000000 8 H 3.412607 2.448986 0.000000 9 H 2.125767 3.818226 3.229847 0.000000 10 H 1.086853 3.042016 4.084338 3.080978 0.000000 11 H 1.086990 2.656881 3.818226 2.448986 1.827525 12 H 2.468398 1.827525 3.080978 4.084338 2.225924 13 H 4.186059 4.294122 2.448986 3.818226 4.518906 14 H 3.526870 3.808740 3.080978 4.084338 3.423022 15 H 2.743551 4.518906 4.084338 3.080978 2.600450 16 H 3.414733 5.049604 3.818226 2.448986 3.808740 11 12 13 14 15 11 H 0.000000 12 H 3.042016 0.000000 13 H 5.049604 3.808740 0.000000 14 H 4.518906 2.600450 1.827525 0.000000 15 H 3.808740 3.423022 3.042016 2.225924 0.000000 16 H 4.294122 4.518906 2.656881 3.042016 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220140 1.103303 0.177007 2 6 0 0.000000 1.428448 -0.411755 3 6 0 -1.220140 1.103303 0.177007 4 6 0 -1.220140 -1.103303 0.177007 5 6 0 0.000000 -1.428448 -0.411755 6 6 0 1.220140 -1.103303 0.177007 7 1 0 2.147061 1.328441 -0.344218 8 1 0 0.000000 1.614923 -1.486841 9 1 0 0.000000 -1.614923 -1.486841 10 1 0 1.300225 -1.112962 1.260863 11 1 0 2.147061 -1.328441 -0.344218 12 1 0 1.300225 1.112962 1.260863 13 1 0 -2.147061 1.328441 -0.344218 14 1 0 -1.300225 1.112962 1.260863 15 1 0 -1.300225 -1.112962 1.260863 16 1 0 -2.147061 -1.328441 -0.344218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421793 3.5671793 2.2803485 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1463919999 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.00D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "D:\Physical Computational\Boat TS\boat op.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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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(RB3LYP) = -234.543093070 A.U. after 1 cycles NFock= 1 Conv=0.80D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D+02 8.40D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.45D+01 1.44D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.60D+00 2.73D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.48D-02 2.29D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.10D-04 1.61D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 4.50D-07 1.05D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 7.27D-10 4.35D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.24D-12 1.58D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 2.00D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 122 with 18 vectors. Isotropic polarizability for W= 0.000000 69.67 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72811 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21502 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17969 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31338 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76022 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092619 0.566544 -0.042818 -0.021191 -0.023317 0.107711 2 C 0.566544 4.723803 0.566544 -0.023317 -0.041572 -0.023317 3 C -0.042818 0.566544 5.092619 0.107711 -0.023317 -0.021191 4 C -0.021191 -0.023317 0.107711 5.092619 0.566544 -0.042818 5 C -0.023317 -0.041572 -0.023317 0.566544 4.723803 0.566544 6 C 0.107711 -0.023317 -0.021191 -0.042818 0.566544 5.092619 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013112 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007184 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013112 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013112 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013112 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013112 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001183 5 C 0.000375 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013112 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005000 15 H -0.000008 -0.000051 0.005751 0.005000 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000375 3 C 0.364835 0.370465 -0.013112 -0.007184 4 C -0.007184 -0.013112 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001472 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338318 2 C -0.020188 3 C -0.338318 4 C -0.338318 5 C -0.020188 6 C -0.338318 7 H 0.144298 8 H 0.117058 9 H 0.117058 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048435 2 C 0.096870 3 C -0.048435 4 C -0.048435 5 C 0.096870 6 C -0.048435 APT charges: 1 1 C 0.081462 2 C -0.122108 3 C 0.081462 4 C 0.081462 5 C -0.122108 6 C 0.081462 7 H -0.008569 8 H 0.004151 9 H 0.004151 10 H -0.013915 11 H -0.008569 12 H -0.013915 13 H -0.008569 14 H -0.013915 15 H -0.013915 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058978 2 C -0.117956 3 C 0.058978 4 C 0.058978 5 C -0.117956 6 C 0.058978 Electronic spatial extent (au): = 605.5340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5686 YY= -42.4845 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3196 YY= -4.5963 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2144 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5294 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1254 YYYY= -436.1287 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4760 XXZZ= -70.2662 YYZZ= -79.0143 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251463919999D+02 E-N=-9.924401716916D+02 KE= 2.321693600767D+02 Symmetry A1 KE= 7.471328157443D+01 Symmetry A2 KE= 3.981795582613D+01 Symmetry B1 KE= 4.133574790171D+01 Symmetry B2 KE= 7.630237477444D+01 Exact polarizability: 80.964 0.000 72.801 0.000 0.000 55.245 Approx polarizability: 140.152 0.000 124.884 0.000 0.000 81.668 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 --- -530.3737 -8.3266 -0.0009 -0.0004 0.0005 15.4641 Low frequencies --- 17.6099 135.6176 261.7076 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2073791 4.5755778 0.5198179 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 B1 A2 A1 Frequencies -- -530.3737 135.5617 261.7076 Red. masses -- 9.1579 2.2437 6.7704 Frc consts -- 1.5178 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.43 -0.01 -0.04 -0.01 0.16 0.01 0.35 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.03 3 6 -0.03 -0.43 0.01 -0.04 0.01 -0.16 -0.01 0.35 0.01 4 6 -0.03 0.43 0.01 0.04 0.01 0.16 -0.01 -0.35 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 -0.03 -0.43 -0.01 0.04 -0.01 -0.16 0.01 -0.35 0.01 7 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 -0.03 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.14 0.01 11 1 0.01 -0.20 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.03 -0.15 -0.02 -0.22 -0.11 0.17 -0.02 0.14 0.01 13 1 0.01 -0.20 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.03 0.15 0.02 -0.22 0.11 -0.17 0.02 0.14 0.01 15 1 -0.03 -0.15 0.02 0.22 0.11 0.17 0.02 -0.14 0.01 16 1 0.01 0.20 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 B2 Frequencies -- 339.3106 384.8930 401.5927 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2909 1.9957 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.00 0.07 0.09 0.09 0.01 -0.03 2 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.01 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.01 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.01 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.28 8 1 0.17 0.00 0.00 0.00 -0.53 -0.08 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.08 0.00 -0.11 -0.10 10 1 -0.16 0.21 -0.05 0.05 0.25 -0.09 -0.37 0.08 0.05 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.28 12 1 0.16 0.21 0.05 -0.05 0.25 0.09 0.37 0.08 -0.05 13 1 0.15 -0.24 -0.04 0.00 0.02 0.08 0.04 -0.02 -0.28 14 1 0.16 -0.21 -0.05 0.05 0.25 0.09 -0.37 0.08 -0.05 15 1 -0.16 -0.21 0.05 -0.05 0.25 -0.09 0.37 0.08 0.05 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.08 -0.04 -0.02 0.28 7 8 9 A1 A1 A1 Frequencies -- 403.9672 437.1338 747.4829 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.16 0.12 0.00 -0.11 0.08 0.00 0.13 0.00 3 6 -0.04 -0.04 -0.05 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.04 0.04 -0.05 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 -0.16 0.12 0.00 0.11 0.08 0.00 -0.13 0.00 6 6 0.04 0.04 -0.05 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 -0.02 0.07 -0.12 -0.03 -0.01 -0.25 -0.02 -0.38 -0.13 8 1 0.00 0.49 0.17 0.00 -0.30 0.05 0.00 -0.23 -0.06 9 1 0.00 -0.49 0.17 0.00 0.30 0.05 0.00 0.23 -0.06 10 1 0.19 0.17 -0.06 0.32 -0.11 -0.04 0.08 -0.22 0.01 11 1 -0.02 -0.07 -0.12 -0.03 0.01 -0.25 -0.02 0.38 -0.13 12 1 0.19 -0.17 -0.06 0.32 0.11 -0.04 0.08 0.22 0.01 13 1 0.02 0.07 -0.12 0.03 -0.01 -0.25 0.02 -0.38 -0.13 14 1 -0.19 -0.17 -0.06 -0.32 0.11 -0.04 -0.08 0.22 0.01 15 1 -0.19 0.17 -0.06 -0.32 -0.11 -0.04 -0.08 -0.22 0.01 16 1 0.02 -0.07 -0.12 0.03 0.01 -0.25 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.4342 783.1861 831.6976 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6961 1.6992 23.3350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.00 -0.02 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.05 0.00 0.00 3 6 0.03 -0.03 0.02 0.01 0.02 0.04 -0.03 0.00 0.02 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 -0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.05 0.00 0.00 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.03 0.00 -0.02 7 1 0.01 -0.39 -0.06 0.07 0.28 0.19 0.06 -0.38 -0.02 8 1 0.00 -0.35 -0.08 -0.06 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.06 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.30 -0.03 -0.05 0.30 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.28 0.19 0.06 0.38 -0.02 12 1 0.03 0.14 0.02 -0.19 -0.30 -0.03 -0.05 -0.30 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.28 -0.19 0.06 0.38 0.02 14 1 -0.03 0.14 0.02 -0.19 0.30 0.03 -0.05 0.30 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.30 0.03 -0.05 -0.30 0.02 16 1 0.01 -0.39 0.06 0.07 0.28 -0.19 0.06 -0.38 0.02 13 14 15 A2 A2 A1 Frequencies -- 864.9127 960.6789 981.9110 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5240 0.5783 0.7020 IR Inten -- 0.0000 0.0000 2.4282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.01 -0.01 0.03 0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.02 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.02 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.02 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 7 1 -0.08 -0.30 -0.17 -0.17 0.20 -0.16 -0.02 0.35 0.07 8 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.27 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.27 -0.06 10 1 -0.16 0.29 -0.04 -0.28 -0.22 -0.01 -0.02 -0.28 0.00 11 1 0.08 -0.30 0.17 0.17 0.20 0.16 -0.02 -0.35 0.07 12 1 0.16 0.29 0.04 0.28 -0.22 0.01 -0.02 0.28 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.20 0.16 0.02 0.35 0.07 14 1 0.16 -0.29 -0.04 0.28 0.22 -0.01 0.02 0.28 0.00 15 1 -0.16 -0.29 0.04 -0.28 0.22 0.01 0.02 -0.28 0.00 16 1 0.08 0.30 -0.17 0.17 -0.20 -0.16 0.02 -0.35 0.07 16 17 18 B1 B2 A2 Frequencies -- 989.4072 1013.0568 1020.1822 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2425 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 0.07 0.01 0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 -0.01 -0.07 0.00 7 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.07 0.33 0.03 8 1 0.27 0.00 0.00 0.00 0.20 0.01 0.01 0.00 0.00 9 1 0.27 0.00 0.00 0.00 0.20 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.36 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.07 0.33 -0.03 12 1 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 0.01 13 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.07 -0.33 -0.03 14 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.36 -0.01 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 0.01 -0.36 0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 0.07 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.4168 1040.7540 1080.0396 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6353 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.01 0.03 0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 0.09 -0.01 0.02 0.08 0.01 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.01 -0.03 -0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 -0.09 0.01 0.02 0.08 0.01 -0.03 0.08 0.01 0.01 7 1 -0.25 0.11 -0.21 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.45 0.09 0.00 0.43 0.03 9 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 -0.43 0.03 10 1 0.08 -0.24 0.00 -0.07 0.20 -0.01 -0.03 -0.31 0.03 11 1 -0.25 -0.11 -0.21 0.18 -0.13 0.20 0.16 0.13 0.10 12 1 0.08 0.24 0.00 0.07 0.20 0.01 -0.03 0.31 0.03 13 1 0.25 0.11 -0.21 0.18 -0.13 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.24 0.00 -0.07 0.20 0.01 0.03 0.31 0.03 15 1 -0.08 -0.24 0.00 0.07 0.20 -0.01 0.03 -0.31 0.03 16 1 0.25 -0.11 -0.21 -0.18 -0.13 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.3054 1284.8483 1286.6857 Red. masses -- 1.3311 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2355 0.8672 0.2276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 -0.04 0.03 -0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.05 0.17 3 6 0.08 0.04 0.00 -0.04 0.01 0.05 0.04 0.03 -0.09 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 -0.04 0.03 0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 -0.05 -0.17 6 6 0.08 0.04 0.00 -0.04 0.01 -0.05 0.04 0.03 0.09 7 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 8 1 0.00 -0.28 -0.03 0.56 0.00 0.00 0.00 -0.06 0.18 9 1 0.00 -0.28 0.03 0.56 0.00 0.00 0.00 -0.06 -0.18 10 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 0.43 0.04 0.07 11 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 -0.02 -0.12 0.02 12 1 0.09 -0.37 -0.02 -0.21 0.18 -0.04 -0.43 0.04 -0.07 13 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 -0.02 -0.12 -0.02 14 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 0.43 0.04 -0.07 15 1 0.09 -0.37 0.02 -0.21 0.18 0.04 -0.43 0.04 0.07 16 1 -0.18 0.06 0.16 -0.07 0.06 0.06 0.02 -0.12 0.02 25 26 27 A1 A2 B1 Frequencies -- 1293.9507 1305.2614 1447.7174 Red. masses -- 2.0194 1.2586 1.3209 Frc consts -- 1.9921 1.2634 1.6312 IR Inten -- 0.5667 0.0000 4.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 0.04 -0.09 0.01 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 11 1 0.04 0.09 0.01 0.03 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.41 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 13 1 -0.04 -0.09 0.01 -0.03 0.01 0.05 -0.20 -0.06 0.27 14 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 15 1 0.41 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 16 1 -0.04 0.09 0.01 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1460.1372 1542.4923 1556.7195 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 2 6 -0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 -0.01 0.01 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.01 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 5 6 0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 0.01 -0.01 0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 0.19 -0.03 0.31 -0.16 0.03 -0.34 0.16 -0.02 0.33 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.28 0.05 0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 11 1 -0.19 -0.03 -0.31 0.16 0.03 0.34 0.16 0.02 0.33 12 1 0.28 0.05 -0.03 -0.31 -0.05 0.07 0.31 0.07 -0.06 13 1 0.19 0.03 -0.31 0.16 0.03 -0.34 -0.16 -0.02 0.33 14 1 0.28 -0.05 0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 15 1 -0.28 -0.05 -0.03 -0.31 -0.05 -0.07 -0.31 -0.07 -0.06 16 1 -0.19 0.03 0.31 -0.16 0.03 0.34 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1575.2145 1639.2718 3134.9572 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4948 6.2788 IR Inten -- 0.2023 0.0000 8.5655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 7 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.03 11 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.03 13 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.10 -0.02 0.06 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.03 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.03 16 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.10 -0.02 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3138.1624 3147.7823 3151.7571 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2989 6.1780 6.2127 IR Inten -- 33.3451 0.0000 10.7342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.09 0.02 -0.05 -0.26 -0.06 0.16 -0.25 -0.06 0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.02 0.12 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.12 10 1 0.00 0.00 0.01 0.02 0.00 0.39 0.02 0.01 0.39 11 1 0.09 -0.02 -0.05 0.26 -0.06 -0.16 0.25 -0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 0.00 -0.39 -0.02 0.01 -0.39 13 1 -0.09 0.02 -0.05 -0.26 0.06 -0.16 0.25 -0.06 0.15 14 1 0.00 0.00 0.01 -0.02 0.00 0.39 0.02 0.01 -0.39 15 1 0.00 0.00 0.01 0.02 0.00 -0.39 -0.02 0.01 0.39 16 1 -0.09 -0.02 -0.05 0.26 0.06 0.16 -0.25 -0.06 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3157.2561 3162.8862 3226.1089 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2455 6.8468 IR Inten -- 31.5532 5.2559 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.07 0.17 0.28 0.06 -0.17 0.33 0.08 -0.19 8 1 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.01 0.36 0.03 0.00 0.31 11 1 -0.29 0.07 0.17 0.28 -0.06 -0.17 -0.33 0.08 0.19 12 1 -0.02 0.00 -0.37 0.02 -0.01 0.36 -0.03 0.00 -0.31 13 1 -0.29 0.07 -0.17 -0.28 0.06 -0.17 0.33 -0.08 0.19 14 1 -0.02 0.00 0.37 -0.02 -0.01 0.36 -0.03 0.00 0.31 15 1 -0.02 0.00 0.37 -0.02 0.01 0.36 0.03 0.00 -0.31 16 1 -0.29 -0.07 -0.17 -0.28 -0.06 -0.17 -0.33 -0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3227.2035 3237.4230 3241.1975 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2070 14.5849 48.4603 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 12 1 0.03 0.00 0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.07 -0.17 14 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27383 505.92949 791.43220 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21319 0.17120 0.10944 Rotational constants (GHZ): 4.44218 3.56718 2.28035 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.4 (Joules/Mol) 88.32275 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.04 376.54 488.19 553.77 577.80 (Kelvin) 581.22 628.94 1075.46 1107.04 1126.83 1196.63 1244.41 1382.20 1412.75 1423.53 1457.56 1467.81 1492.61 1497.41 1553.93 1555.76 1848.61 1851.25 1861.70 1877.98 2082.94 2100.81 2219.30 2239.77 2266.38 2358.54 4510.50 4515.11 4528.95 4534.67 4542.58 4550.68 4641.65 4643.22 4657.92 4663.35 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111996 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 75.839 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.520 18.556 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.305823D-51 -51.514530 -118.616589 Total V=0 0.168430D+14 13.226421 30.454959 Vib (Bot) 0.144942D-63 -63.838805 -146.994281 Vib (Bot) 1 0.150172D+01 0.176588 0.406609 Vib (Bot) 2 0.741546D+00 -0.129862 -0.299018 Vib (Bot) 3 0.547480D+00 -0.261631 -0.602429 Vib (Bot) 4 0.468142D+00 -0.329622 -0.758983 Vib (Bot) 5 0.443306D+00 -0.353297 -0.813495 Vib (Bot) 6 0.439930D+00 -0.356616 -0.821140 Vib (Bot) 7 0.396366D+00 -0.401904 -0.925418 Vib (V=0) 0.798262D+01 0.902146 2.077267 Vib (V=0) 1 0.208277D+01 0.318641 0.733698 Vib (V=0) 2 0.139437D+01 0.144377 0.332440 Vib (V=0) 3 0.124144D+01 0.093926 0.216273 Vib (V=0) 4 0.118495D+01 0.073700 0.169701 Vib (V=0) 5 0.116822D+01 0.067525 0.155483 Vib (V=0) 6 0.116599D+01 0.066694 0.153568 Vib (V=0) 7 0.113805D+01 0.056161 0.129315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721901D+05 4.858478 11.187058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005268 0.000000610 0.000003256 2 6 -0.000007760 0.000000000 -0.000008490 3 6 -0.000005268 -0.000000610 0.000003256 4 6 0.000005268 -0.000000610 0.000003256 5 6 0.000007760 0.000000000 -0.000008490 6 6 0.000005268 0.000000610 0.000003256 7 1 -0.000000018 -0.000006256 0.000003088 8 1 0.000001612 0.000000000 0.000008874 9 1 -0.000001612 0.000000000 0.000008874 10 1 0.000000922 -0.000000614 -0.000006537 11 1 0.000000018 -0.000006256 0.000003088 12 1 -0.000000922 -0.000000614 -0.000006537 13 1 -0.000000018 0.000006256 0.000003088 14 1 -0.000000922 0.000000614 -0.000006537 15 1 0.000000922 0.000000614 -0.000006537 16 1 0.000000018 0.000006256 0.000003088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008874 RMS 0.000004455 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009019 RMS 0.000002895 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 --- -0.03040 0.00182 0.00541 0.00707 0.00940 Eigenvalues --- 0.01007 0.01247 0.01525 0.02172 0.02422 Eigenvalues --- 0.02452 0.02539 0.02634 0.02653 0.02870 Eigenvalues --- 0.04081 0.04515 0.05136 0.05194 0.05267 Eigenvalues --- 0.05758 0.05827 0.06285 0.06347 0.09648 Eigenvalues --- 0.12037 0.12238 0.16240 0.30647 0.31628 Eigenvalues --- 0.34586 0.34923 0.35772 0.35989 0.35995 Eigenvalues --- 0.36080 0.36110 0.36370 0.37293 0.39964 Eigenvalues --- 0.42965 0.51423 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D53 D16 1 0.51635 -0.51635 -0.15726 0.15726 -0.15726 D44 D50 D24 D6 D40 1 0.15726 -0.11624 0.11624 0.11624 -0.11624 Angle between quadratic step and forces= 68.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R2 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20639 0.00000 0.00000 0.00014 0.00014 4.20653 R18 4.20639 0.00000 0.00000 0.00014 0.00014 4.20653 A1 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A31 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A32 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31777 0.00000 0.00000 -0.00005 -0.00005 0.31772 D5 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59399 D6 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D19 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D20 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D21 0.59411 0.00000 0.00000 -0.00013 -0.00013 0.59399 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31777 0.00000 0.00000 0.00005 0.00005 -0.31772 D24 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D27 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D34 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D38 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D39 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59399 D40 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D41 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D42 0.31777 0.00000 0.00000 -0.00005 -0.00005 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D45 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D46 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D47 0.59411 0.00000 0.00000 -0.00013 -0.00013 0.59399 D48 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D51 -0.31777 0.00000 0.00000 0.00005 0.00005 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D54 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000171 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.514336D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4958 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7242 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.939 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9537 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5092 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4258 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1456 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4958 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.939 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5092 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4258 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5092 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9537 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.939 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4258 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1456 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1456 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4958 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5092 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.939 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7242 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4258 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4908 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4908 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4908 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4908 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1897 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2697 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6661 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2067 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0402 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5004 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9849 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9849 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.124 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7593 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3869 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1897 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6661 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0402 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2697 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2067 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5004 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9849 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8911 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8911 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.124 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7593 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3869 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1897 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2697 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0402 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5004 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6661 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2067 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7593 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3869 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1897 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0402 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6661 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2697 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5004 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2067 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7593 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3869 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! 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IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 22 21:32:16 2015.