Entering Link 1 = C:\G09W\l1.exe PID= 2420. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 04-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\boat_transition _opt.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20814 2.55498 1.08286 C 1.17649 1.22707 0.96496 C 0.61468 0.47122 -0.20788 C -0.51527 -0.31797 0.49721 C -0.33474 0.17159 1.90797 C -1.24656 0.84054 2.6146 H 1.62282 3.04314 1.96092 H 1.57334 0.61456 1.7771 H 0.63502 -0.0408 2.36261 H -2.22658 1.07739 2.20441 H -1.05318 1.17414 3.63075 H 0.8233 3.20753 0.30127 H 1.34744 -0.20474 -0.67208 H 0.24384 1.12848 -1.00543 H -1.51032 -0.09669 0.08917 H -0.36882 -1.40343 0.39887 ------------------- boat_transition_opt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.51527 -0.31797 0.49721 C -0.33474 0.17159 1.90797 C -1.24656 0.84054 2.6146 C 1.20814 2.55498 1.08286 C 1.17649 1.22707 0.96496 C 0.61468 0.47122 -0.20788 H -0.36882 -1.40343 0.39887 H 0.63502 -0.0408 2.36261 H 1.57334 0.61456 1.7771 H 0.24384 1.12848 -1.00543 H 1.34744 -0.20474 -0.67208 H -1.51032 -0.09669 0.08917 H -1.05318 1.17414 3.63075 H -2.22658 1.07739 2.20441 H 0.8233 3.20753 0.30127 H 1.62282 3.04314 1.96092 Iteration 1 RMS(Cart)= 0.09339159 RMS(Int)= 0.24270490 Iteration 2 RMS(Cart)= 0.05381863 RMS(Int)= 0.17989694 Iteration 3 RMS(Cart)= 0.05563081 RMS(Int)= 0.12682378 Iteration 4 RMS(Cart)= 0.06145174 RMS(Int)= 0.08220652 Iteration 5 RMS(Cart)= 0.05327659 RMS(Int)= 0.04481068 Iteration 6 RMS(Cart)= 0.04583540 RMS(Int)= 0.01934686 Iteration 7 RMS(Cart)= 0.00990961 RMS(Int)= 0.01788942 Iteration 8 RMS(Cart)= 0.00007373 RMS(Int)= 0.01788932 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.01788932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4188 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4557 1.5481 3.3632 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4188 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R12 R(5,6) 1.4188 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.4557 3.3632 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.86 121.8532 112.9007 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3593 121.6758 113.062 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0619 116.4705 106.641 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2771 125.3238 125.3238 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3594 118.9618 115.7101 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3594 115.7101 118.9618 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.6956 100.0 61.0083 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.86 112.9007 121.8532 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3593 113.062 121.6758 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7769 111.4224 98.0182 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.0656 112.9209 111.999 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0619 106.641 116.4705 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.6956 100.0 61.0083 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.0656 112.9209 111.999 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7769 111.4224 98.0182 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3593 113.062 121.6758 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.86 112.9007 121.8532 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0619 106.641 116.4705 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2771 125.3238 125.3238 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3594 115.7101 118.9618 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3594 118.9618 115.7101 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3593 121.6758 113.062 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.86 121.8532 112.9007 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0619 116.4705 106.641 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.6956 61.0083 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7769 98.0182 111.4224 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.0655 111.999 112.9209 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.6956 61.0083 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.0655 111.999 112.9209 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7769 98.0182 111.4224 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -150.9859 179.5841 -122.9326 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.765 0.375 57.8354 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.7012 -0.6929 -1.7525 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.0497 -179.902 179.0156 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.4568 -118.5716 -98.59 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 150.9859 122.9326 -179.5841 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.7012 1.7525 0.6929 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.7923 60.6604 80.6191 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.765 -57.8354 -0.375 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.0497 -179.0156 179.902 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.0132 120.4262 115.0631 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6701 -119.5804 -122.09 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6701 119.5804 122.09 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.3166 -119.9935 -122.8469 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -118.0132 -120.4262 -115.0631 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.3166 119.9935 122.8469 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.4568 118.5716 98.59 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.7923 -60.6604 -80.6191 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.7012 -1.7525 -0.6929 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.0497 179.0156 -179.902 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -150.9859 -122.9326 179.5841 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.765 57.8354 0.375 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.7012 0.6929 1.7525 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 150.9859 -179.5841 122.9326 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.0497 179.902 -179.0156 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.765 -0.375 -57.8354 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.4568 98.59 118.5716 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.7923 -80.6191 -60.6604 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.0132 -115.0631 -120.4262 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.6701 122.09 119.5804 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6701 -122.09 -119.5804 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.3166 122.8469 119.9935 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.0132 115.0631 120.4262 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.3166 -122.8469 -119.9935 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.4568 -98.59 -118.5716 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.7923 80.6191 60.6604 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816115 2.453140 1.336945 2 6 0 1.147960 1.142777 0.905761 3 6 0 0.984093 0.648297 -0.413985 4 6 0 -0.808227 -0.603518 0.704427 5 6 0 -0.309502 0.124838 1.815220 6 6 0 -0.976205 1.201324 2.455356 7 1 0 1.356797 2.926078 2.161113 8 1 0 1.551222 0.455824 1.652553 9 1 0 0.671784 -0.158405 2.201325 10 1 0 -1.967303 1.502056 2.105417 11 1 0 -0.815575 1.408822 3.516678 12 1 0 0.424525 3.172587 0.612911 13 1 0 1.641450 -0.132390 -0.805994 14 1 0 0.597609 1.312880 -1.191244 15 1 0 -1.794219 -0.357651 0.301262 16 1 0 -0.530921 -1.649646 0.549571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418834 0.000000 3 C 2.520204 1.418834 0.000000 4 C 3.518767 2.629971 2.455666 0.000000 5 C 2.629971 1.996875 2.629971 1.418834 0.000000 6 C 2.455666 2.629971 3.518767 2.520204 1.418834 7 H 1.093280 2.190819 3.458081 4.389455 3.277673 8 H 2.151572 1.091890 2.151572 2.754660 1.896920 9 H 2.754660 1.896920 2.754660 2.151572 1.091890 10 H 3.040152 3.357546 3.973289 2.782027 2.174684 11 H 2.916205 3.277673 4.389455 3.458081 2.190819 12 H 1.093239 2.174684 2.782027 3.973289 3.357546 13 H 3.458081 2.190819 1.093280 2.916205 3.277673 14 H 2.782027 2.174684 1.093239 3.040152 3.357546 15 H 3.973289 3.357546 3.040152 1.093239 2.174684 16 H 4.389455 3.277673 2.916205 1.093280 2.190819 6 7 8 9 10 6 C 0.000000 7 H 2.916205 0.000000 8 H 2.754660 2.529544 0.000000 9 H 2.151572 3.159889 1.204923 0.000000 10 H 1.093239 3.616708 3.698609 3.119472 0.000000 11 H 1.093280 2.976377 3.159889 2.529544 1.823960 12 H 3.040152 1.823960 3.119472 3.698609 3.277054 13 H 4.389455 4.270712 2.529544 3.159889 4.916383 14 H 3.973289 3.796982 3.119472 3.698609 4.181212 15 H 2.782027 4.916383 3.698609 3.119472 2.596815 16 H 3.458081 5.205555 3.159889 2.529544 3.796982 11 12 13 14 15 11 H 0.000000 12 H 3.616708 0.000000 13 H 5.205555 3.796982 0.000000 14 H 4.916383 2.596815 1.823960 0.000000 15 H 3.796982 4.181212 3.616708 3.277054 0.000000 16 H 4.270712 4.916383 2.976377 3.616708 1.823960 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 1.260102 1.227833 0.194259 2 6 0 0.000000 0.998438 -0.416160 3 6 0 -1.260102 1.227833 0.194259 4 6 0 -1.260102 -1.227833 0.194259 5 6 0 0.000000 -0.998438 -0.416160 6 6 0 1.260102 -1.227833 0.194259 7 1 0 2.135356 1.488188 -0.406913 8 1 0 0.000000 0.602462 -1.433720 9 1 0 0.000000 -0.602462 -1.433720 10 1 0 1.298407 -1.638527 1.206699 11 1 0 2.135356 -1.488188 -0.406913 12 1 0 1.298407 1.638527 1.206699 13 1 0 -2.135356 1.488188 -0.406913 14 1 0 -1.298407 1.638527 1.206699 15 1 0 -1.298407 -1.638527 1.206699 16 1 0 -2.135356 -1.488188 -0.406913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2813320 3.7879118 2.3164828 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4685734133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.414957535 A.U. after 11 cycles Convg = 0.4709D-08 -V/T = 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17903 -11.17800 -11.17689 -11.17651 -11.17601 Alpha occ. eigenvalues -- -11.17573 -1.10849 -1.01517 -0.92287 -0.87828 Alpha occ. eigenvalues -- -0.82518 -0.70973 -0.66417 -0.60742 -0.60210 Alpha occ. eigenvalues -- -0.56713 -0.53990 -0.53477 -0.51166 -0.48762 Alpha occ. eigenvalues -- -0.44062 -0.26334 -0.25374 Alpha virt. eigenvalues -- 0.09392 0.11095 0.23667 0.29300 0.30373 Alpha virt. eigenvalues -- 0.31644 0.34696 0.34785 0.35824 0.35945 Alpha virt. eigenvalues -- 0.36748 0.39194 0.49036 0.50452 0.54151 Alpha virt. eigenvalues -- 0.58119 0.62199 0.83038 0.86466 0.94817 Alpha virt. eigenvalues -- 0.97390 0.97805 1.02926 1.04021 1.04065 Alpha virt. eigenvalues -- 1.04527 1.04778 1.10761 1.14809 1.21618 Alpha virt. eigenvalues -- 1.24732 1.24814 1.25179 1.30232 1.30918 Alpha virt. eigenvalues -- 1.34836 1.34966 1.35678 1.35682 1.36929 Alpha virt. eigenvalues -- 1.43299 1.45577 1.59672 1.61487 1.76036 Alpha virt. eigenvalues -- 1.76555 1.76838 2.05920 2.11147 2.31760 Alpha virt. eigenvalues -- 2.94992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257751 0.466102 -0.070987 -0.003839 -0.054632 0.034701 2 C 0.466102 5.854972 0.466102 -0.054632 -0.509147 -0.054632 3 C -0.070987 0.466102 5.257751 0.034701 -0.054632 -0.003839 4 C -0.003839 -0.054632 0.034701 5.257751 0.466102 -0.070987 5 C -0.054632 -0.509147 -0.054632 0.466102 5.854972 0.466102 6 C 0.034701 -0.054632 -0.003839 -0.070987 0.466102 5.257751 7 H 0.389084 -0.047392 0.001845 -0.000017 0.000637 -0.001281 8 H -0.045273 0.424400 -0.045273 0.002272 -0.053750 0.002272 9 H 0.002272 -0.053750 0.002272 -0.045273 0.424400 -0.045273 10 H -0.000572 0.001054 0.000114 0.000242 -0.052071 0.392758 11 H -0.001281 0.000637 -0.000017 0.001845 -0.047392 0.389084 12 H 0.392758 -0.052071 0.000242 0.000114 0.001054 -0.000572 13 H 0.001845 -0.047392 0.389084 -0.001281 0.000637 -0.000017 14 H 0.000242 -0.052071 0.392758 -0.000572 0.001054 0.000114 15 H 0.000114 0.001054 -0.000572 0.392758 -0.052071 0.000242 16 H -0.000017 0.000637 -0.001281 0.389084 -0.047392 0.001845 7 8 9 10 11 12 1 C 0.389084 -0.045273 0.002272 -0.000572 -0.001281 0.392758 2 C -0.047392 0.424400 -0.053750 0.001054 0.000637 -0.052071 3 C 0.001845 -0.045273 0.002272 0.000114 -0.000017 0.000242 4 C -0.000017 0.002272 -0.045273 0.000242 0.001845 0.000114 5 C 0.000637 -0.053750 0.424400 -0.052071 -0.047392 0.001054 6 C -0.001281 0.002272 -0.045273 0.392758 0.389084 -0.000572 7 H 0.470759 -0.001336 0.000146 0.000008 -0.000105 -0.026059 8 H -0.001336 0.505174 -0.030863 -0.000106 0.000146 0.002070 9 H 0.000146 -0.030863 0.505174 0.002070 -0.001336 -0.000106 10 H 0.000008 -0.000106 0.002070 0.474418 -0.026059 -0.000151 11 H -0.000105 0.000146 -0.001336 -0.026059 0.470759 0.000008 12 H -0.026059 0.002070 -0.000106 -0.000151 0.000008 0.474418 13 H -0.000048 -0.001336 0.000146 0.000001 0.000000 0.000009 14 H 0.000009 0.002070 -0.000106 -0.000015 0.000001 0.001589 15 H 0.000001 -0.000106 0.002070 0.001589 0.000009 -0.000015 16 H 0.000000 0.000146 -0.001336 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001845 0.000242 0.000114 -0.000017 2 C -0.047392 -0.052071 0.001054 0.000637 3 C 0.389084 0.392758 -0.000572 -0.001281 4 C -0.001281 -0.000572 0.392758 0.389084 5 C 0.000637 0.001054 -0.052071 -0.047392 6 C -0.000017 0.000114 0.000242 0.001845 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001336 0.002070 -0.000106 0.000146 9 H 0.000146 -0.000106 0.002070 -0.001336 10 H 0.000001 -0.000015 0.001589 0.000009 11 H 0.000000 0.000001 0.000009 -0.000048 12 H 0.000009 0.001589 -0.000015 0.000001 13 H 0.470759 -0.026059 0.000008 -0.000105 14 H -0.026059 0.474418 -0.000151 0.000008 15 H 0.000008 -0.000151 0.474418 -0.026059 16 H -0.000105 0.000008 -0.026059 0.470759 Mulliken atomic charges: 1 1 C -0.368268 2 C -0.343874 3 C -0.368268 4 C -0.368268 5 C -0.343874 6 C -0.368268 7 H 0.213749 8 H 0.239491 9 H 0.239491 10 H 0.206710 11 H 0.213749 12 H 0.206710 13 H 0.213749 14 H 0.206710 15 H 0.206710 16 H 0.213749 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052191 2 C -0.104383 3 C 0.052191 4 C 0.052191 5 C -0.104383 6 C 0.052191 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.1516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3795 Tot= 0.3795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0272 YY= -42.7986 ZZ= -36.9821 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9088 YY= -3.8627 ZZ= 1.9539 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2386 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4526 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7389 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.6582 YYYY= -427.6731 ZZZZ= -91.5072 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0304 XXZZ= -72.5064 YYZZ= -76.9952 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264685734133D+02 E-N=-9.905971968372D+02 KE= 2.308188496225D+02 Symmetry A1 KE= 7.409973152323D+01 Symmetry A2 KE= 3.948590986339D+01 Symmetry B1 KE= 4.079991022958D+01 Symmetry B2 KE= 7.643329800631D+01 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 0.018727937 -0.028321825 -0.024941635 2 6 0.106227648 0.093825202 -0.086523117 3 6 0.013547805 0.027336312 0.029053908 4 6 -0.001912217 0.016538523 0.038700997 5 6 -0.134290564 -0.074160638 0.063560802 6 6 0.003267915 -0.039119613 -0.015294545 7 1 -0.015392478 -0.015274341 -0.000367151 8 1 0.044656747 0.047052653 -0.044217263 9 1 -0.067331582 -0.031163685 0.025663713 10 1 0.014974105 -0.001568182 -0.002253044 11 1 0.012128990 0.003947559 -0.017540611 12 1 -0.001310619 -0.012941969 0.007908661 13 1 -0.016747901 -0.000710944 0.013761215 14 1 -0.001802038 -0.007661898 0.013031009 15 1 0.014482686 0.003711890 0.002869304 16 1 0.010773567 0.018510956 -0.003412245 ------------------------------------------------------------------- Cartesian Forces: Max 0.134290564 RMS 0.040151393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101324121 RMS 0.036751768 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01779 0.01840 0.01840 0.03197 Eigenvalues --- 0.03251 0.03711 0.03858 0.04986 0.04986 Eigenvalues --- 0.05025 0.05064 0.05113 0.06019 0.07399 Eigenvalues --- 0.07569 0.07667 0.08141 0.08359 0.08822 Eigenvalues --- 0.08822 0.10054 0.10184 0.12549 0.15994 Eigenvalues --- 0.15999 0.17465 0.21946 0.34434 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34595 0.34595 0.38205 0.40618 Eigenvalues --- 0.41937 0.426361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D19 D36 1 0.22592 0.22592 0.22144 0.22144 0.22144 D40 D16 D37 D12 D17 1 0.22144 0.21696 0.21696 0.19865 0.19865 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05453 0.05453 0.00000 0.05064 2 R2 0.00408 0.00408 0.00000 0.01779 3 R3 0.00302 0.00302 -0.03462 0.01840 4 R4 -0.05453 -0.05453 0.00000 0.01840 5 R5 0.00000 0.00000 -0.07024 0.03197 6 R6 0.57849 0.57849 0.00000 0.03251 7 R7 -0.00408 -0.00408 0.00000 0.03711 8 R8 -0.00302 -0.00302 0.07165 0.03858 9 R9 -0.05453 -0.05453 0.00000 0.04986 10 R10 -0.00302 -0.00302 0.00831 0.04986 11 R11 -0.00408 -0.00408 0.00000 0.05025 12 R12 0.05453 0.05453 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05113 14 R14 0.00302 0.00302 0.00000 0.06019 15 R15 0.00408 0.00408 0.00000 0.07399 16 R16 -0.57849 -0.57849 0.00396 0.07569 17 A1 -0.02570 -0.02570 0.00000 0.07667 18 A2 -0.02439 -0.02439 0.00000 0.08141 19 A3 -0.02791 -0.02791 -0.00657 0.08359 20 A4 0.00000 0.00000 0.00000 0.08822 21 A5 -0.00950 -0.00950 0.00000 0.08822 22 A6 0.00950 0.00950 0.00000 0.10054 23 A7 -0.11265 -0.11265 -0.08477 0.10184 24 A8 0.02570 0.02570 0.00000 0.12549 25 A9 0.02439 0.02439 0.00000 0.15994 26 A10 -0.04006 -0.04006 0.00000 0.15999 27 A11 0.00011 0.00011 0.00000 0.17465 28 A12 0.02791 0.02791 0.06542 0.21946 29 A13 -0.11265 -0.11265 0.00000 0.34434 30 A14 0.00011 0.00011 -0.01390 0.34436 31 A15 -0.04006 -0.04006 -0.00392 0.34436 32 A16 0.02439 0.02439 -0.00126 0.34436 33 A17 0.02570 0.02570 0.00000 0.34440 34 A18 0.02791 0.02791 -0.00726 0.34441 35 A19 0.00000 0.00000 -0.00196 0.34441 36 A20 0.00950 0.00950 -0.01095 0.34441 37 A21 -0.00950 -0.00950 0.00000 0.34595 38 A22 -0.02439 -0.02439 -0.03065 0.34595 39 A23 -0.02570 -0.02570 0.00000 0.38205 40 A24 -0.02791 -0.02791 0.00000 0.40618 41 A25 0.11265 0.11265 0.00000 0.41937 42 A26 0.04006 0.04006 -0.07436 0.42636 43 A27 -0.00011 -0.00011 0.000001000.00000 44 A28 0.11265 0.11265 0.000001000.00000 45 A29 -0.00011 -0.00011 0.000001000.00000 46 A30 0.04006 0.04006 0.000001000.00000 47 D1 0.16847 0.16847 0.000001000.00000 48 D2 0.16841 0.16841 0.000001000.00000 49 D3 -0.00453 -0.00453 0.000001000.00000 50 D4 -0.00459 -0.00459 0.000001000.00000 51 D5 0.05530 0.05530 0.000001000.00000 52 D6 0.16847 0.16847 0.000001000.00000 53 D7 -0.00453 -0.00453 0.000001000.00000 54 D8 0.05523 0.05523 0.000001000.00000 55 D9 0.16841 0.16841 0.000001000.00000 56 D10 -0.00459 -0.00459 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01557 -0.01557 0.000001000.00000 59 D13 -0.00718 -0.00718 0.000001000.00000 60 D14 0.00718 0.00718 0.000001000.00000 61 D15 -0.00839 -0.00839 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01557 0.01557 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00839 0.00839 0.000001000.00000 66 D20 -0.05530 -0.05530 0.000001000.00000 67 D21 -0.05523 -0.05523 0.000001000.00000 68 D22 0.00453 0.00453 0.000001000.00000 69 D23 0.00459 0.00459 0.000001000.00000 70 D24 -0.16847 -0.16847 0.000001000.00000 71 D25 -0.16841 -0.16841 0.000001000.00000 72 D26 0.00453 0.00453 0.000001000.00000 73 D27 -0.16847 -0.16847 0.000001000.00000 74 D28 0.00459 0.00459 0.000001000.00000 75 D29 -0.16841 -0.16841 0.000001000.00000 76 D30 0.05530 0.05530 0.000001000.00000 77 D31 0.05523 0.05523 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01557 -0.01557 0.000001000.00000 80 D34 -0.00718 -0.00718 0.000001000.00000 81 D35 0.00718 0.00718 0.000001000.00000 82 D36 -0.00839 -0.00839 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01557 0.01557 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00839 0.00839 0.000001000.00000 87 D41 -0.05530 -0.05530 0.000001000.00000 88 D42 -0.05523 -0.05523 0.000001000.00000 RFO step: Lambda0=5.063503892D-02 Lambda=-1.27311149D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.07385228 RMS(Int)= 0.00249055 Iteration 2 RMS(Cart)= 0.00322542 RMS(Int)= 0.00052400 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00052395 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052395 ClnCor: largest displacement from symmetrization is 2.56D-05 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68121 -0.07436 0.00000 -0.03505 -0.03505 2.64616 R2 2.06600 -0.01450 0.00000 -0.00802 -0.00802 2.05798 R3 2.06592 -0.01329 0.00000 -0.00735 -0.00735 2.05857 R4 2.68121 -0.07436 0.00000 -0.03505 -0.03505 2.64616 R5 2.06337 -0.04335 0.00000 -0.02391 -0.02391 2.03947 R6 4.64054 0.10132 0.00000 0.15938 0.15943 4.79997 R7 2.06600 -0.01450 0.00000 -0.00802 -0.00802 2.05798 R8 2.06592 -0.01329 0.00000 -0.00735 -0.00735 2.05857 R9 2.68121 -0.07436 0.00000 -0.03505 -0.03505 2.64616 R10 2.06592 -0.01329 0.00000 -0.00735 -0.00735 2.05857 R11 2.06600 -0.01450 0.00000 -0.00802 -0.00802 2.05798 R12 2.68121 -0.07436 0.00000 -0.03505 -0.03505 2.64616 R13 2.06337 -0.04335 0.00000 -0.02391 -0.02391 2.03947 R14 2.06592 -0.01329 0.00000 -0.00735 -0.00735 2.05857 R15 2.06600 -0.01450 0.00000 -0.00802 -0.00802 2.05798 R16 4.64054 0.10132 0.00000 0.15943 0.15943 4.79997 A1 2.10940 -0.00610 0.00000 -0.00631 -0.00711 2.10230 A2 2.08321 -0.00968 0.00000 -0.00917 -0.00797 2.07524 A3 1.97330 0.01240 0.00000 0.00935 0.00905 1.98235 A4 2.18650 0.06023 0.00000 0.03831 0.03846 2.22496 A5 2.04831 -0.03024 0.00000 -0.01933 -0.01963 2.02868 A6 2.04831 -0.03024 0.00000 -0.01933 -0.01963 2.02868 A7 1.40840 0.04591 0.00000 0.05450 0.05346 1.46186 A8 2.10940 -0.00610 0.00000 -0.00631 -0.00711 2.10230 A9 2.08321 -0.00968 0.00000 -0.00917 -0.00797 2.07524 A10 1.81125 0.01333 0.00000 0.01440 0.01500 1.82625 A11 1.95591 -0.05517 0.00000 -0.05878 -0.05867 1.89725 A12 1.97330 0.01240 0.00000 0.00934 0.00905 1.98235 A13 1.40840 0.04591 0.00000 0.05450 0.05346 1.46186 A14 1.95591 -0.05517 0.00000 -0.05878 -0.05867 1.89725 A15 1.81125 0.01333 0.00000 0.01440 0.01500 1.82625 A16 2.08321 -0.00968 0.00000 -0.00917 -0.00797 2.07524 A17 2.10940 -0.00610 0.00000 -0.00631 -0.00711 2.10230 A18 1.97330 0.01240 0.00000 0.00934 0.00905 1.98235 A19 2.18650 0.06023 0.00000 0.03831 0.03846 2.22496 A20 2.04831 -0.03024 0.00000 -0.01933 -0.01963 2.02868 A21 2.04831 -0.03024 0.00000 -0.01933 -0.01963 2.02868 A22 2.08321 -0.00968 0.00000 -0.00917 -0.00797 2.07524 A23 2.10940 -0.00610 0.00000 -0.00631 -0.00711 2.10230 A24 1.97330 0.01240 0.00000 0.00935 0.00905 1.98235 A25 1.40840 0.04591 0.00000 0.05449 0.05346 1.46186 A26 1.81125 0.01333 0.00000 0.01439 0.01500 1.82625 A27 1.95591 -0.05517 0.00000 -0.05878 -0.05867 1.89725 A28 1.40840 0.04591 0.00000 0.05449 0.05346 1.46186 A29 1.95591 -0.05517 0.00000 -0.05878 -0.05867 1.89725 A30 1.81125 0.01333 0.00000 0.01439 0.01500 1.82625 D1 -2.63520 -0.02902 0.00000 -0.04974 -0.05019 -2.68539 D2 0.51950 -0.00475 0.00000 -0.01628 -0.01648 0.50301 D3 -0.02969 -0.03252 0.00000 -0.05994 -0.05998 -0.08967 D4 3.12501 -0.00825 0.00000 -0.02648 -0.02627 3.09873 D5 -1.89293 0.07141 0.00000 0.09832 0.09859 -1.79434 D6 2.63520 0.02902 0.00000 0.04972 0.05019 2.68539 D7 0.02969 0.03252 0.00000 0.05994 0.05998 0.08967 D8 1.23556 0.04714 0.00000 0.06487 0.06489 1.30044 D9 -0.51950 0.00475 0.00000 0.01627 0.01648 -0.50301 D10 -3.12501 0.00825 0.00000 0.02648 0.02627 -3.09873 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05972 0.00497 0.00000 0.00860 0.00751 2.06722 D13 -2.08864 -0.00173 0.00000 -0.00308 -0.00390 -2.09254 D14 2.08864 0.00173 0.00000 0.00308 0.00390 2.09254 D15 -2.13483 0.00669 0.00000 0.01169 0.01140 -2.12342 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05972 -0.00497 0.00000 -0.00860 -0.00751 -2.06722 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13483 -0.00669 0.00000 -0.01169 -0.01140 2.12342 D20 1.89293 -0.07141 0.00000 -0.09832 -0.09859 1.79434 D21 -1.23556 -0.04714 0.00000 -0.06487 -0.06489 -1.30044 D22 -0.02969 -0.03252 0.00000 -0.05994 -0.05998 -0.08967 D23 3.12501 -0.00825 0.00000 -0.02648 -0.02627 3.09873 D24 -2.63520 -0.02902 0.00000 -0.04972 -0.05019 -2.68539 D25 0.51950 -0.00475 0.00000 -0.01627 -0.01648 0.50301 D26 0.02969 0.03252 0.00000 0.05994 0.05998 0.08967 D27 2.63520 0.02902 0.00000 0.04974 0.05019 2.68539 D28 -3.12501 0.00825 0.00000 0.02648 0.02627 -3.09873 D29 -0.51950 0.00475 0.00000 0.01628 0.01648 -0.50301 D30 1.89293 -0.07141 0.00000 -0.09833 -0.09859 1.79434 D31 -1.23556 -0.04714 0.00000 -0.06487 -0.06489 -1.30044 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05972 -0.00497 0.00000 -0.00860 -0.00751 -2.06722 D34 2.08864 0.00173 0.00000 0.00308 0.00390 2.09254 D35 -2.08864 -0.00173 0.00000 -0.00308 -0.00390 -2.09254 D36 2.13483 -0.00669 0.00000 -0.01169 -0.01140 2.12342 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05972 0.00497 0.00000 0.00860 0.00751 2.06722 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13483 0.00669 0.00000 0.01169 0.01140 -2.12342 D41 -1.89293 0.07141 0.00000 0.09833 0.09859 -1.79434 D42 1.23556 0.04714 0.00000 0.06487 0.06489 1.30044 Item Value Threshold Converged? Maximum Force 0.101324 0.000450 NO RMS Force 0.036752 0.000300 NO Maximum Displacement 0.300787 0.001800 NO RMS Displacement 0.074665 0.001200 NO Predicted change in Energy=-1.266116D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851155 2.468768 1.317969 2 6 0 1.232309 1.205544 0.849153 3 6 0 1.018556 0.670122 -0.426949 4 6 0 -0.835341 -0.624701 0.729888 5 6 0 -0.399361 0.065932 1.867319 6 6 0 -1.002742 1.173945 2.474805 7 1 0 1.400687 2.945708 2.128242 8 1 0 1.710392 0.555108 1.565482 9 1 0 0.529603 -0.269594 2.302297 10 1 0 -1.962258 1.524328 2.096329 11 1 0 -0.854907 1.370326 3.535738 12 1 0 0.401580 3.175310 0.621289 13 1 0 1.683780 -0.095995 -0.822601 14 1 0 0.575904 1.302283 -1.195788 15 1 0 -1.787934 -0.348700 0.279252 16 1 0 -0.571815 -1.671376 0.584896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400286 0.000000 3 C 2.511551 1.400286 0.000000 4 C 3.572067 2.763910 2.540034 0.000000 5 C 2.763910 2.235558 2.763910 1.400286 0.000000 6 C 2.540034 2.763910 3.572067 2.511551 1.400286 7 H 1.089036 2.166239 3.442864 4.438810 3.406077 8 H 2.112261 1.079239 2.112261 2.927614 2.186654 9 H 2.927614 2.186654 2.927614 2.112261 1.079239 10 H 3.068079 3.444173 3.997731 2.784857 2.149886 11 H 3.005948 3.406077 4.438810 3.442864 2.166239 12 H 1.089350 2.149886 2.784857 3.997731 3.444173 13 H 3.442864 2.166239 1.089036 3.005948 3.406077 14 H 2.784857 2.149886 1.089350 3.068079 3.444173 15 H 3.997731 3.444173 3.068079 1.089350 2.149886 16 H 4.438810 3.406077 3.005948 1.089036 2.166239 6 7 8 9 10 6 C 0.000000 7 H 3.005948 0.000000 8 H 2.927614 2.475396 0.000000 9 H 2.112261 3.335753 1.617804 0.000000 10 H 1.089350 3.651129 3.835302 3.077328 0.000000 11 H 1.089036 3.090401 3.335753 2.475396 1.822591 12 H 3.068079 1.822591 3.077328 3.835302 3.238707 13 H 4.438810 4.247301 2.475396 3.335753 4.943601 14 H 3.997731 3.798722 3.077328 3.835302 4.162885 15 H 2.784857 4.943601 3.835302 3.077328 2.615414 16 H 3.442864 5.252633 3.335753 2.475396 3.798722 11 12 13 14 15 11 H 0.000000 12 H 3.651129 0.000000 13 H 5.252633 3.798722 0.000000 14 H 4.943601 2.615414 1.822591 0.000000 15 H 3.798722 4.162885 3.651129 3.238707 0.000000 16 H 4.247301 4.943601 3.090401 3.651129 1.822591 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 1.255775 1.270017 0.190086 2 6 0 0.000000 1.117779 -0.410458 3 6 0 -1.255775 1.270017 0.190086 4 6 0 -1.255775 -1.270017 0.190086 5 6 0 0.000000 -1.117779 -0.410458 6 6 0 1.255775 -1.270017 0.190086 7 1 0 2.123651 1.545201 -0.407463 8 1 0 0.000000 0.808902 -1.444553 9 1 0 0.000000 -0.808902 -1.444553 10 1 0 1.307707 -1.619353 1.220596 11 1 0 2.123651 -1.545201 -0.407463 12 1 0 1.307707 1.619353 1.220596 13 1 0 -2.123651 1.545201 -0.407463 14 1 0 -1.307707 1.619353 1.220596 15 1 0 -1.307707 -1.619353 1.220596 16 1 0 -2.123651 -1.545201 -0.407463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3037723 3.4714669 2.2002424 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2060939167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.503254943 A.U. after 11 cycles Convg = 0.7979D-08 -V/T = 2.0031 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 0.007038452 -0.019582895 -0.020353282 2 6 0.053957179 0.048302808 -0.044613663 3 6 0.003221402 0.021429550 0.019434058 4 6 -0.003236780 0.016918944 0.023463978 5 6 -0.069133864 -0.037668030 0.032195432 6 6 0.000580270 -0.024093501 -0.016323362 7 1 -0.014114429 -0.013224542 0.001387472 8 1 0.016241912 0.015535384 -0.014455550 9 1 -0.022233343 -0.011337001 0.009553098 10 1 0.011761782 0.000030040 -0.000857459 11 1 0.011686586 0.004795736 -0.014712421 12 1 -0.001361914 -0.009135982 0.007331758 13 1 -0.015123018 -0.002387720 0.011900581 14 1 -0.001542964 -0.007190686 0.009218945 15 1 0.011580732 0.001975336 0.001029729 16 1 0.010677997 0.015632558 -0.004199312 ------------------------------------------------------------------- Cartesian Forces: Max 0.069133864 RMS 0.021088911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043034793 RMS 0.016148346 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00671 0.01808 0.01847 0.02015 0.03162 Eigenvalues --- 0.03364 0.04133 0.05086 0.05283 0.05334 Eigenvalues --- 0.05346 0.05441 0.06036 0.07086 0.07312 Eigenvalues --- 0.07794 0.07830 0.07930 0.08340 0.08381 Eigenvalues --- 0.08519 0.10190 0.12216 0.15980 0.15984 Eigenvalues --- 0.16727 0.17727 0.32674 0.34425 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34595 0.38509 0.40260 0.40764 Eigenvalues --- 0.42065 0.586731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.22485 0.22485 0.22080 0.22080 0.22080 D36 D16 D37 D12 D38 1 0.22080 0.21676 0.21676 0.20329 0.20329 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05456 0.05456 0.00000 0.05086 2 R2 0.00408 0.00408 0.00000 0.01808 3 R3 0.00302 0.00302 0.00000 0.01847 4 R4 -0.05456 -0.05456 0.00158 0.02015 5 R5 0.00000 0.00000 0.00000 0.03162 6 R6 0.57976 0.57976 -0.01407 0.03364 7 R7 -0.00408 -0.00408 0.00000 0.04133 8 R8 -0.00302 -0.00302 0.00000 0.00671 9 R9 -0.05456 -0.05456 0.01417 0.05283 10 R10 -0.00302 -0.00302 0.00000 0.05334 11 R11 -0.00408 -0.00408 0.00000 0.05346 12 R12 0.05456 0.05456 0.00000 0.05441 13 R13 0.00000 0.00000 0.00000 0.06036 14 R14 0.00302 0.00302 0.00442 0.07086 15 R15 0.00408 0.00408 0.00000 0.07312 16 R16 -0.57976 -0.57976 -0.00411 0.07794 17 A1 -0.03028 -0.03028 0.00000 0.07830 18 A2 -0.02248 -0.02248 0.00000 0.07930 19 A3 -0.02778 -0.02778 0.01036 0.08340 20 A4 0.00000 0.00000 0.00000 0.08381 21 A5 -0.00936 -0.00936 0.00000 0.08519 22 A6 0.00936 0.00936 0.00000 0.10190 23 A7 -0.11245 -0.11245 0.00000 0.12216 24 A8 0.03028 0.03028 0.00000 0.15980 25 A9 0.02248 0.02248 0.00000 0.15984 26 A10 -0.04242 -0.04242 -0.02269 0.16727 27 A11 0.00079 0.00079 0.00000 0.17727 28 A12 0.02778 0.02778 0.00469 0.32674 29 A13 -0.11245 -0.11245 -0.01500 0.34425 30 A14 0.00079 0.00079 0.00000 0.34434 31 A15 -0.04242 -0.04242 0.00000 0.34436 32 A16 0.02248 0.02248 0.00000 0.34436 33 A17 0.03028 0.03028 -0.00258 0.34440 34 A18 0.02778 0.02778 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00936 0.00936 0.00000 0.34441 37 A21 -0.00936 -0.00936 0.00000 0.34595 38 A22 -0.02248 -0.02248 0.00000 0.38509 39 A23 -0.03028 -0.03028 -0.01632 0.40260 40 A24 -0.02778 -0.02778 0.00000 0.40764 41 A25 0.11245 0.11245 0.00000 0.42065 42 A26 0.04242 0.04242 0.06447 0.58673 43 A27 -0.00079 -0.00079 0.000001000.00000 44 A28 0.11245 0.11245 0.000001000.00000 45 A29 -0.00079 -0.00079 0.000001000.00000 46 A30 0.04242 0.04242 0.000001000.00000 47 D1 0.16754 0.16754 0.000001000.00000 48 D2 0.16733 0.16733 0.000001000.00000 49 D3 -0.00484 -0.00484 0.000001000.00000 50 D4 -0.00505 -0.00505 0.000001000.00000 51 D5 0.05410 0.05410 0.000001000.00000 52 D6 0.16754 0.16754 0.000001000.00000 53 D7 -0.00484 -0.00484 0.000001000.00000 54 D8 0.05388 0.05388 0.000001000.00000 55 D9 0.16733 0.16733 0.000001000.00000 56 D10 -0.00505 -0.00505 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01282 -0.01282 0.000001000.00000 59 D13 -0.00348 -0.00348 0.000001000.00000 60 D14 0.00348 0.00348 0.000001000.00000 61 D15 -0.00934 -0.00934 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01282 0.01282 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00934 0.00934 0.000001000.00000 66 D20 -0.05410 -0.05410 0.000001000.00000 67 D21 -0.05388 -0.05388 0.000001000.00000 68 D22 0.00484 0.00484 0.000001000.00000 69 D23 0.00505 0.00505 0.000001000.00000 70 D24 -0.16754 -0.16754 0.000001000.00000 71 D25 -0.16733 -0.16733 0.000001000.00000 72 D26 0.00484 0.00484 0.000001000.00000 73 D27 -0.16754 -0.16754 0.000001000.00000 74 D28 0.00505 0.00505 0.000001000.00000 75 D29 -0.16733 -0.16733 0.000001000.00000 76 D30 0.05410 0.05410 0.000001000.00000 77 D31 0.05388 0.05388 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01282 -0.01282 0.000001000.00000 80 D34 -0.00348 -0.00348 0.000001000.00000 81 D35 0.00348 0.00348 0.000001000.00000 82 D36 -0.00934 -0.00934 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01282 0.01282 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00934 0.00934 0.000001000.00000 87 D41 -0.05410 -0.05410 0.000001000.00000 88 D42 -0.05388 -0.05388 0.000001000.00000 RFO step: Lambda0=5.086436159D-02 Lambda=-1.90184609D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05009024 RMS(Int)= 0.00207265 Iteration 2 RMS(Cart)= 0.00216066 RMS(Int)= 0.00085011 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00085010 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085010 ClnCor: largest displacement from symmetrization is 1.07D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64616 -0.04303 0.00000 -0.03723 -0.03723 2.60892 R2 2.05798 -0.01188 0.00000 -0.01669 -0.01669 2.04129 R3 2.05857 -0.01005 0.00000 -0.01340 -0.01340 2.04517 R4 2.64616 -0.04303 0.00000 -0.03725 -0.03723 2.60892 R5 2.03947 -0.01176 0.00000 0.00380 0.00380 2.04327 R6 4.79997 0.03310 0.00000 -0.03275 -0.03296 4.76701 R7 2.05798 -0.01188 0.00000 -0.01669 -0.01669 2.04129 R8 2.05857 -0.01005 0.00000 -0.01340 -0.01340 2.04517 R9 2.64616 -0.04303 0.00000 -0.03725 -0.03723 2.60892 R10 2.05857 -0.01005 0.00000 -0.01340 -0.01340 2.04517 R11 2.05798 -0.01188 0.00000 -0.01669 -0.01669 2.04129 R12 2.64616 -0.04303 0.00000 -0.03723 -0.03723 2.60892 R13 2.03947 -0.01176 0.00000 0.00380 0.00380 2.04327 R14 2.05857 -0.01005 0.00000 -0.01340 -0.01340 2.04517 R15 2.05798 -0.01188 0.00000 -0.01669 -0.01669 2.04129 R16 4.79997 0.03310 0.00000 -0.03296 -0.03296 4.76701 A1 2.10230 -0.00259 0.00000 0.00266 0.00273 2.10503 A2 2.07524 -0.00206 0.00000 0.00698 0.00706 2.08231 A3 1.98235 0.00686 0.00000 0.01732 0.01562 1.99797 A4 2.22496 0.01009 0.00000 -0.04170 -0.04305 2.18191 A5 2.02868 -0.00532 0.00000 0.01922 0.01833 2.04701 A6 2.02868 -0.00532 0.00000 0.01923 0.01833 2.04701 A7 1.46186 0.01680 0.00000 0.03785 0.04022 1.50208 A8 2.10230 -0.00259 0.00000 0.00267 0.00273 2.10503 A9 2.07524 -0.00206 0.00000 0.00699 0.00706 2.08231 A10 1.82625 0.00207 0.00000 -0.04377 -0.04523 1.78102 A11 1.89725 -0.02418 0.00000 -0.04588 -0.04677 1.85048 A12 1.98235 0.00686 0.00000 0.01733 0.01562 1.99797 A13 1.46186 0.01680 0.00000 0.03785 0.04022 1.50208 A14 1.89725 -0.02418 0.00000 -0.04588 -0.04677 1.85048 A15 1.82625 0.00207 0.00000 -0.04377 -0.04523 1.78102 A16 2.07524 -0.00206 0.00000 0.00699 0.00706 2.08231 A17 2.10230 -0.00259 0.00000 0.00267 0.00273 2.10503 A18 1.98235 0.00686 0.00000 0.01733 0.01562 1.99797 A19 2.22496 0.01009 0.00000 -0.04170 -0.04305 2.18191 A20 2.02868 -0.00532 0.00000 0.01923 0.01833 2.04701 A21 2.02868 -0.00532 0.00000 0.01922 0.01833 2.04701 A22 2.07524 -0.00206 0.00000 0.00698 0.00706 2.08231 A23 2.10230 -0.00259 0.00000 0.00266 0.00273 2.10503 A24 1.98235 0.00686 0.00000 0.01732 0.01562 1.99797 A25 1.46186 0.01680 0.00000 0.03790 0.04022 1.50208 A26 1.82625 0.00207 0.00000 -0.04375 -0.04523 1.78102 A27 1.89725 -0.02418 0.00000 -0.04588 -0.04677 1.85048 A28 1.46186 0.01680 0.00000 0.03790 0.04022 1.50208 A29 1.89725 -0.02418 0.00000 -0.04588 -0.04677 1.85048 A30 1.82625 0.00207 0.00000 -0.04375 -0.04523 1.78102 D1 -2.68539 -0.02040 0.00000 -0.12039 -0.11984 -2.80523 D2 0.50301 -0.00553 0.00000 -0.03368 -0.03359 0.46942 D3 -0.08967 -0.01381 0.00000 -0.06021 -0.06012 -0.14979 D4 3.09873 0.00106 0.00000 0.02650 0.02613 3.12486 D5 -1.79434 0.03245 0.00000 0.09163 0.09090 -1.70343 D6 2.68539 0.02040 0.00000 0.12045 0.11984 2.80523 D7 0.08967 0.01381 0.00000 0.06021 0.06012 0.14979 D8 1.30044 0.01758 0.00000 0.00492 0.00466 1.30510 D9 -0.50301 0.00553 0.00000 0.03374 0.03359 -0.46942 D10 -3.09873 -0.00106 0.00000 -0.02650 -0.02613 -3.12486 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06722 0.00187 0.00000 0.01702 0.01649 2.08372 D13 -2.09254 -0.00138 0.00000 -0.01073 -0.01018 -2.10272 D14 2.09254 0.00138 0.00000 0.01073 0.01018 2.10272 D15 -2.12342 0.00325 0.00000 0.02775 0.02667 -2.09675 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06722 -0.00187 0.00000 -0.01702 -0.01649 -2.08372 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12342 -0.00325 0.00000 -0.02775 -0.02667 2.09675 D20 1.79434 -0.03245 0.00000 -0.09163 -0.09090 1.70343 D21 -1.30044 -0.01758 0.00000 -0.00492 -0.00466 -1.30510 D22 -0.08967 -0.01381 0.00000 -0.06021 -0.06012 -0.14979 D23 3.09873 0.00106 0.00000 0.02650 0.02613 3.12486 D24 -2.68539 -0.02040 0.00000 -0.12045 -0.11984 -2.80523 D25 0.50301 -0.00553 0.00000 -0.03374 -0.03359 0.46942 D26 0.08967 0.01381 0.00000 0.06021 0.06012 0.14979 D27 2.68539 0.02040 0.00000 0.12039 0.11984 2.80523 D28 -3.09873 -0.00106 0.00000 -0.02650 -0.02613 -3.12486 D29 -0.50301 0.00553 0.00000 0.03368 0.03359 -0.46942 D30 1.79434 -0.03245 0.00000 -0.09161 -0.09090 1.70343 D31 -1.30044 -0.01758 0.00000 -0.00490 -0.00466 -1.30510 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06722 -0.00187 0.00000 -0.01702 -0.01649 -2.08372 D34 2.09254 0.00138 0.00000 0.01073 0.01018 2.10272 D35 -2.09254 -0.00138 0.00000 -0.01073 -0.01018 -2.10272 D36 2.12342 -0.00325 0.00000 -0.02775 -0.02667 2.09675 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06722 0.00187 0.00000 0.01702 0.01649 2.08372 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12342 0.00325 0.00000 0.02775 0.02667 -2.09675 D41 -1.79434 0.03245 0.00000 0.09161 0.09090 -1.70343 D42 1.30044 0.01758 0.00000 0.00490 0.00466 1.30510 Item Value Threshold Converged? Maximum Force 0.043035 0.000450 NO RMS Force 0.016148 0.000300 NO Maximum Displacement 0.151058 0.001800 NO RMS Displacement 0.051047 0.001200 NO Predicted change in Energy=-2.986467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848236 2.441085 1.301455 2 6 0 1.289448 1.215264 0.844616 3 6 0 1.011490 0.686989 -0.400243 4 6 0 -0.829676 -0.598942 0.748649 5 6 0 -0.413349 0.025974 1.907165 6 6 0 -0.992930 1.155154 2.450347 7 1 0 1.337199 2.926486 2.133407 8 1 0 1.790328 0.572460 1.555265 9 1 0 0.504668 -0.325487 2.357520 10 1 0 -1.920772 1.526439 2.034966 11 1 0 -0.833016 1.410736 3.487627 12 1 0 0.356499 3.116960 0.613944 13 1 0 1.619500 -0.106701 -0.809174 14 1 0 0.524973 1.306790 -1.142154 15 1 0 -1.752298 -0.283731 0.278868 16 1 0 -0.550716 -1.622451 0.545045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380583 0.000000 3 C 2.449343 1.380583 0.000000 4 C 3.516069 2.791279 2.522590 0.000000 5 C 2.791279 2.333010 2.791279 1.380583 0.000000 6 C 2.522590 2.791279 3.516069 2.449343 1.380583 7 H 1.080206 2.142789 3.397178 4.363662 3.395375 8 H 2.108013 1.081249 2.108013 2.981146 2.297536 9 H 2.981146 2.297536 2.981146 2.108013 1.081249 10 H 3.006995 3.437918 3.902958 2.713365 2.130740 11 H 2.944074 3.395375 4.363662 3.397178 2.142789 12 H 1.082259 2.130740 2.713365 3.902958 3.437918 13 H 3.397178 2.142789 1.080206 2.944074 3.395375 14 H 2.713365 2.130740 1.082259 3.006995 3.437918 15 H 3.902958 3.437918 3.006995 1.082259 2.130740 16 H 4.363662 3.395375 2.944074 1.080206 2.142789 6 7 8 9 10 6 C 0.000000 7 H 2.944074 0.000000 8 H 2.981146 2.465971 0.000000 9 H 2.108013 3.364322 1.761489 0.000000 10 H 1.082259 3.547421 3.861665 3.068621 0.000000 11 H 1.080206 2.973423 3.364322 2.465971 1.818467 12 H 3.006995 1.818467 3.068621 3.861665 3.120100 13 H 4.363662 4.235411 2.465971 3.364322 4.825951 14 H 3.902958 3.743318 3.068621 3.861665 4.015471 15 H 2.713365 4.825951 3.861665 3.068621 2.527643 16 H 3.397178 5.174934 3.364322 2.465971 3.743318 11 12 13 14 15 11 H 0.000000 12 H 3.547421 0.000000 13 H 5.174934 3.743318 0.000000 14 H 4.825951 2.527643 1.818467 0.000000 15 H 3.743318 4.015471 3.547421 3.120100 0.000000 16 H 4.235411 4.825951 2.973423 3.547421 1.818467 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 1.224672 1.261295 0.195839 2 6 0 0.000000 1.166505 -0.434401 3 6 0 -1.224672 1.261295 0.195839 4 6 0 -1.224672 -1.261295 0.195839 5 6 0 0.000000 -1.166505 -0.434401 6 6 0 1.224672 -1.261295 0.195839 7 1 0 2.117705 1.486711 -0.368539 8 1 0 0.000000 0.880744 -1.477205 9 1 0 0.000000 -0.880744 -1.477205 10 1 0 1.263822 -1.560050 1.235309 11 1 0 2.117705 -1.486711 -0.368539 12 1 0 1.263822 1.560050 1.235309 13 1 0 -2.117705 1.486711 -0.368539 14 1 0 -1.263822 1.560050 1.235309 15 1 0 -1.263822 -1.560050 1.235309 16 1 0 -2.117705 -1.486711 -0.368539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4341686 3.4433699 2.2380343 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6356391196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.535968652 A.U. after 10 cycles Convg = 0.7087D-08 -V/T = 2.0022 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 0.001229089 -0.009614092 -0.005589503 2 6 0.036893465 0.031835906 -0.029276753 3 6 -0.000217321 0.005926919 0.009487274 4 6 0.001911232 0.007413571 0.008159052 5 6 -0.045567637 -0.025757643 0.022179164 6 6 0.003357642 -0.008127441 -0.006917725 7 1 -0.009559247 -0.008416040 0.003232612 8 1 0.011673329 0.012692605 -0.011963531 9 1 -0.018162299 -0.008145580 0.006653970 10 1 0.007126283 0.000638194 -0.001056549 11 1 0.009037131 0.004572283 -0.008371571 12 1 -0.001643547 -0.005486944 0.004415846 13 1 -0.009978373 -0.003912725 0.007601405 14 1 -0.001743791 -0.004409875 0.005460740 15 1 0.007026039 0.001715263 -0.000011654 16 1 0.008618005 0.009075598 -0.004002778 ------------------------------------------------------------------- Cartesian Forces: Max 0.045567637 RMS 0.013497803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024609008 RMS 0.010400414 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00641 0.00922 0.01810 0.01897 0.02270 Eigenvalues --- 0.03283 0.04245 0.05035 0.05107 0.05544 Eigenvalues --- 0.05605 0.05683 0.06088 0.07371 0.07385 Eigenvalues --- 0.07804 0.07843 0.07992 0.08127 0.08196 Eigenvalues --- 0.08333 0.10140 0.12269 0.15853 0.15862 Eigenvalues --- 0.15963 0.17547 0.32574 0.34432 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34486 0.34595 0.38592 0.40634 0.40640 Eigenvalues --- 0.42132 0.569621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.22421 0.22421 0.22111 0.22111 0.22111 D15 D37 D16 D33 D17 1 0.22111 0.21800 0.21800 0.20558 0.20558 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05429 0.05429 0.00000 0.05035 2 R2 0.00408 0.00408 -0.02039 0.00922 3 R3 0.00302 0.00302 0.00000 0.01810 4 R4 -0.05429 -0.05429 0.00000 0.01897 5 R5 0.00000 0.00000 0.00660 0.02270 6 R6 0.57772 0.57772 0.00000 0.03283 7 R7 -0.00408 -0.00408 0.00000 0.04245 8 R8 -0.00302 -0.00302 0.00000 0.00641 9 R9 -0.05429 -0.05429 0.00922 0.05107 10 R10 -0.00302 -0.00302 0.00000 0.05544 11 R11 -0.00408 -0.00408 0.00000 0.05605 12 R12 0.05429 0.05429 0.00000 0.05683 13 R13 0.00000 0.00000 0.00000 0.06088 14 R14 0.00302 0.00302 0.00000 0.07371 15 R15 0.00408 0.00408 0.00250 0.07385 16 R16 -0.57772 -0.57772 0.00563 0.07804 17 A1 -0.02772 -0.02772 0.00000 0.07843 18 A2 -0.01939 -0.01939 0.00000 0.07992 19 A3 -0.02480 -0.02480 0.00275 0.08127 20 A4 0.00000 0.00000 0.00000 0.08196 21 A5 -0.00933 -0.00933 0.00000 0.08333 22 A6 0.00933 0.00933 0.00000 0.10140 23 A7 -0.11241 -0.11241 0.00000 0.12269 24 A8 0.02772 0.02772 0.00000 0.15853 25 A9 0.01939 0.01939 0.00000 0.15862 26 A10 -0.03994 -0.03994 -0.01483 0.15963 27 A11 -0.00073 -0.00073 0.00000 0.17547 28 A12 0.02480 0.02480 0.00450 0.32574 29 A13 -0.11241 -0.11241 -0.00291 0.34432 30 A14 -0.00073 -0.00073 0.00000 0.34434 31 A15 -0.03994 -0.03994 0.00000 0.34436 32 A16 0.01939 0.01939 0.00000 0.34436 33 A17 0.02772 0.02772 0.00000 0.34440 34 A18 0.02480 0.02480 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00933 0.00933 -0.00699 0.34486 37 A21 -0.00933 -0.00933 0.00000 0.34595 38 A22 -0.01939 -0.01939 0.00000 0.38592 39 A23 -0.02772 -0.02772 0.00000 0.40634 40 A24 -0.02480 -0.02480 -0.00146 0.40640 41 A25 0.11241 0.11241 0.00000 0.42132 42 A26 0.03994 0.03994 -0.03860 0.56962 43 A27 0.00073 0.00073 0.000001000.00000 44 A28 0.11241 0.11241 0.000001000.00000 45 A29 0.00073 0.00073 0.000001000.00000 46 A30 0.03994 0.03994 0.000001000.00000 47 D1 0.16932 0.16932 0.000001000.00000 48 D2 0.16867 0.16867 0.000001000.00000 49 D3 -0.00454 -0.00454 0.000001000.00000 50 D4 -0.00518 -0.00518 0.000001000.00000 51 D5 0.05799 0.05799 0.000001000.00000 52 D6 0.16932 0.16932 0.000001000.00000 53 D7 -0.00454 -0.00454 0.000001000.00000 54 D8 0.05734 0.05734 0.000001000.00000 55 D9 0.16867 0.16867 0.000001000.00000 56 D10 -0.00518 -0.00518 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01252 -0.01252 0.000001000.00000 59 D13 -0.00326 -0.00326 0.000001000.00000 60 D14 0.00326 0.00326 0.000001000.00000 61 D15 -0.00925 -0.00925 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01252 0.01252 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00925 0.00925 0.000001000.00000 66 D20 -0.05799 -0.05799 0.000001000.00000 67 D21 -0.05734 -0.05734 0.000001000.00000 68 D22 0.00454 0.00454 0.000001000.00000 69 D23 0.00518 0.00518 0.000001000.00000 70 D24 -0.16932 -0.16932 0.000001000.00000 71 D25 -0.16867 -0.16867 0.000001000.00000 72 D26 0.00454 0.00454 0.000001000.00000 73 D27 -0.16932 -0.16932 0.000001000.00000 74 D28 0.00518 0.00518 0.000001000.00000 75 D29 -0.16867 -0.16867 0.000001000.00000 76 D30 0.05799 0.05799 0.000001000.00000 77 D31 0.05734 0.05734 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01252 -0.01252 0.000001000.00000 80 D34 -0.00326 -0.00326 0.000001000.00000 81 D35 0.00326 0.00326 0.000001000.00000 82 D36 -0.00925 -0.00925 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01252 0.01252 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00925 0.00925 0.000001000.00000 87 D41 -0.05799 -0.05799 0.000001000.00000 88 D42 -0.05734 -0.05734 0.000001000.00000 RFO step: Lambda0=5.035077466D-02 Lambda=-2.05792808D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.07369389 RMS(Int)= 0.00367260 Iteration 2 RMS(Cart)= 0.00421501 RMS(Int)= 0.00125358 Iteration 3 RMS(Cart)= 0.00002581 RMS(Int)= 0.00125345 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00125345 ClnCor: largest displacement from symmetrization is 9.89D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60892 -0.01827 0.00000 0.00608 0.00608 2.61500 R2 2.04129 -0.00562 0.00000 -0.00431 -0.00431 2.03698 R3 2.04517 -0.00549 0.00000 -0.00628 -0.00628 2.03890 R4 2.60892 -0.01827 0.00000 0.00606 0.00608 2.61500 R5 2.04327 -0.01000 0.00000 -0.00524 -0.00524 2.03802 R6 4.76701 0.01826 0.00000 -0.14396 -0.14416 4.62285 R7 2.04129 -0.00562 0.00000 -0.00431 -0.00431 2.03698 R8 2.04517 -0.00549 0.00000 -0.00628 -0.00628 2.03890 R9 2.60892 -0.01827 0.00000 0.00606 0.00608 2.61500 R10 2.04517 -0.00549 0.00000 -0.00628 -0.00628 2.03890 R11 2.04129 -0.00562 0.00000 -0.00431 -0.00431 2.03698 R12 2.60892 -0.01827 0.00000 0.00608 0.00608 2.61500 R13 2.04327 -0.01000 0.00000 -0.00524 -0.00524 2.03802 R14 2.04517 -0.00549 0.00000 -0.00628 -0.00628 2.03890 R15 2.04129 -0.00562 0.00000 -0.00431 -0.00431 2.03698 R16 4.76701 0.01826 0.00000 -0.14416 -0.14416 4.62285 A1 2.10503 -0.00121 0.00000 0.01108 0.01141 2.11644 A2 2.08231 -0.00139 0.00000 0.00126 0.00198 2.08429 A3 1.99797 0.00440 0.00000 0.01243 0.00965 2.00762 A4 2.18191 0.00744 0.00000 -0.03773 -0.03878 2.14313 A5 2.04701 -0.00431 0.00000 0.01420 0.01318 2.06019 A6 2.04701 -0.00431 0.00000 0.01420 0.01318 2.06019 A7 1.50208 0.01326 0.00000 0.06025 0.06326 1.56534 A8 2.10503 -0.00121 0.00000 0.01109 0.01141 2.11644 A9 2.08231 -0.00139 0.00000 0.00126 0.00198 2.08429 A10 1.78102 0.00101 0.00000 -0.04528 -0.04754 1.73348 A11 1.85048 -0.01882 0.00000 -0.06828 -0.06943 1.78105 A12 1.99797 0.00440 0.00000 0.01244 0.00965 2.00762 A13 1.50208 0.01326 0.00000 0.06025 0.06326 1.56534 A14 1.85048 -0.01882 0.00000 -0.06828 -0.06943 1.78105 A15 1.78102 0.00101 0.00000 -0.04528 -0.04754 1.73348 A16 2.08231 -0.00139 0.00000 0.00126 0.00198 2.08429 A17 2.10503 -0.00121 0.00000 0.01109 0.01141 2.11644 A18 1.99797 0.00440 0.00000 0.01244 0.00965 2.00762 A19 2.18191 0.00744 0.00000 -0.03773 -0.03878 2.14313 A20 2.04701 -0.00431 0.00000 0.01420 0.01318 2.06019 A21 2.04701 -0.00431 0.00000 0.01420 0.01318 2.06019 A22 2.08231 -0.00139 0.00000 0.00126 0.00198 2.08429 A23 2.10503 -0.00121 0.00000 0.01108 0.01141 2.11644 A24 1.99797 0.00440 0.00000 0.01243 0.00965 2.00762 A25 1.50208 0.01326 0.00000 0.06029 0.06326 1.56534 A26 1.78102 0.00101 0.00000 -0.04526 -0.04754 1.73348 A27 1.85048 -0.01882 0.00000 -0.06828 -0.06943 1.78105 A28 1.50208 0.01326 0.00000 0.06029 0.06326 1.56534 A29 1.85048 -0.01882 0.00000 -0.06828 -0.06943 1.78105 A30 1.78102 0.00101 0.00000 -0.04526 -0.04754 1.73348 D1 -2.80523 -0.01568 0.00000 -0.14003 -0.13909 -2.94432 D2 0.46942 -0.00449 0.00000 -0.05624 -0.05598 0.41344 D3 -0.14979 -0.01031 0.00000 -0.07913 -0.07901 -0.22879 D4 3.12486 0.00088 0.00000 0.00467 0.00411 3.12897 D5 -1.70343 0.02461 0.00000 0.12355 0.12263 -1.58080 D6 2.80523 0.01568 0.00000 0.14009 0.13909 2.94432 D7 0.14979 0.01031 0.00000 0.07913 0.07901 0.22879 D8 1.30510 0.01342 0.00000 0.03975 0.03952 1.34462 D9 -0.46942 0.00449 0.00000 0.05629 0.05598 -0.41344 D10 -3.12486 -0.00088 0.00000 -0.00467 -0.00411 -3.12897 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08372 0.00085 0.00000 0.01319 0.01198 2.09570 D13 -2.10272 -0.00155 0.00000 -0.02175 -0.02082 -2.12354 D14 2.10272 0.00155 0.00000 0.02175 0.02082 2.12354 D15 -2.09675 0.00240 0.00000 0.03495 0.03280 -2.06395 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08372 -0.00085 0.00000 -0.01319 -0.01198 -2.09570 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.09675 -0.00240 0.00000 -0.03495 -0.03280 2.06395 D20 1.70343 -0.02461 0.00000 -0.12355 -0.12263 1.58080 D21 -1.30510 -0.01342 0.00000 -0.03975 -0.03952 -1.34462 D22 -0.14979 -0.01031 0.00000 -0.07913 -0.07901 -0.22879 D23 3.12486 0.00088 0.00000 0.00467 0.00411 3.12897 D24 -2.80523 -0.01568 0.00000 -0.14009 -0.13909 -2.94432 D25 0.46942 -0.00449 0.00000 -0.05629 -0.05598 0.41344 D26 0.14979 0.01031 0.00000 0.07913 0.07901 0.22879 D27 2.80523 0.01568 0.00000 0.14003 0.13909 2.94432 D28 -3.12486 -0.00088 0.00000 -0.00467 -0.00411 -3.12897 D29 -0.46942 0.00449 0.00000 0.05624 0.05598 -0.41344 D30 1.70343 -0.02461 0.00000 -0.12353 -0.12263 1.58080 D31 -1.30510 -0.01342 0.00000 -0.03973 -0.03952 -1.34462 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08372 -0.00085 0.00000 -0.01320 -0.01198 -2.09570 D34 2.10272 0.00155 0.00000 0.02175 0.02082 2.12354 D35 -2.10272 -0.00155 0.00000 -0.02175 -0.02082 -2.12354 D36 2.09675 -0.00240 0.00000 -0.03495 -0.03280 2.06395 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08372 0.00085 0.00000 0.01320 0.01198 2.09570 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.09675 0.00240 0.00000 0.03495 0.03280 -2.06395 D41 -1.70343 0.02461 0.00000 0.12353 0.12263 -1.58080 D42 1.30510 0.01342 0.00000 0.03973 0.03952 1.34462 Item Value Threshold Converged? Maximum Force 0.024609 0.000450 NO RMS Force 0.010400 0.000300 NO Maximum Displacement 0.226988 0.001800 NO RMS Displacement 0.074544 0.001200 NO Predicted change in Energy=-2.740778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823287 2.413079 1.313875 2 6 0 1.349439 1.223367 0.842018 3 6 0 0.985240 0.672969 -0.374255 4 6 0 -0.800248 -0.574074 0.739894 5 6 0 -0.425030 -0.015981 1.949291 6 6 0 -0.962201 1.166035 2.428023 7 1 0 1.247996 2.912130 2.169733 8 1 0 1.910445 0.609446 1.528663 9 1 0 0.451602 -0.409458 2.438985 10 1 0 -1.845989 1.573527 1.962219 11 1 0 -0.792347 1.487087 3.442912 12 1 0 0.268202 3.050148 0.642959 13 1 0 1.533083 -0.150995 -0.801892 14 1 0 0.433769 1.271208 -1.082842 15 1 0 -1.680422 -0.205413 0.236418 16 1 0 -0.507260 -1.576038 0.471287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383799 0.000000 3 C 2.429813 1.383799 0.000000 4 C 3.447956 2.803994 2.446305 0.000000 5 C 2.803994 2.431210 2.803994 1.383799 0.000000 6 C 2.446305 2.803994 3.447956 2.429813 1.383799 7 H 1.077925 2.150590 3.399228 4.288748 3.379563 8 H 2.116870 1.078475 2.116870 3.061166 2.454085 9 H 3.061166 2.454085 3.061166 2.116870 1.078475 10 H 2.872321 3.404148 3.779678 2.683253 2.132094 11 H 2.828521 3.379563 4.288748 3.399228 2.150590 12 H 1.078937 2.132094 2.683253 3.779678 3.404148 13 H 3.399228 2.150590 1.077925 2.828521 3.379563 14 H 2.683253 2.132094 1.078937 2.872321 3.404148 15 H 3.779678 3.404148 2.872321 1.078937 2.132094 16 H 4.288748 3.379563 2.828521 1.077925 2.150590 6 7 8 9 10 6 C 0.000000 7 H 2.828521 0.000000 8 H 3.061166 2.480355 0.000000 9 H 2.116870 3.426323 1.998768 0.000000 10 H 1.078937 3.377523 3.902335 3.072208 0.000000 11 H 1.077925 2.795485 3.426323 2.480355 1.819364 12 H 2.872321 1.819364 3.072208 3.902335 2.896663 13 H 4.288748 4.277214 2.480355 3.426323 4.693869 14 H 3.779678 3.732939 3.072208 3.902335 3.815899 15 H 2.683253 4.693869 3.902335 3.072208 2.484035 16 H 3.399228 5.109725 3.426323 2.480355 3.732939 11 12 13 14 15 11 H 0.000000 12 H 3.377523 0.000000 13 H 5.109725 3.732939 0.000000 14 H 4.693869 2.484035 1.819364 0.000000 15 H 3.732939 3.815899 3.377523 2.896663 0.000000 16 H 4.277214 4.693869 2.795485 3.377523 1.819364 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 -1.214907 1.223153 -0.201696 2 6 0 0.000000 1.215605 0.460757 3 6 0 1.214907 1.223153 -0.201696 4 6 0 1.214907 -1.223153 -0.201696 5 6 0 0.000000 -1.215605 0.460757 6 6 0 -1.214907 -1.223153 -0.201696 7 1 0 -2.138607 1.397742 0.325768 8 1 0 0.000000 0.999384 1.517335 9 1 0 0.000000 -0.999384 1.517335 10 1 0 -1.242017 -1.448332 -1.256526 11 1 0 -2.138607 -1.397742 0.325768 12 1 0 -1.242017 1.448332 -1.256526 13 1 0 2.138607 1.397742 0.325768 14 1 0 1.242017 1.448332 -1.256526 15 1 0 1.242017 -1.448332 -1.256526 16 1 0 2.138607 -1.397742 0.325768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4339355 3.5071797 2.2854665 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2923735058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.562217200 A.U. after 12 cycles Convg = 0.2723D-08 -V/T = 2.0024 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 0.000715736 -0.013705145 0.000547252 2 6 0.017151496 0.028860853 -0.028104066 3 6 -0.000548318 -0.000123468 0.013723223 4 6 0.009251316 0.006720919 0.007608229 5 6 -0.041282592 -0.011951438 0.008358940 6 6 0.010515370 -0.006860758 -0.005567742 7 1 -0.005153885 -0.006542728 0.001113118 8 1 0.007311896 0.007846865 -0.007387004 9 1 -0.011228514 -0.005102368 0.004182254 10 1 0.004646050 0.000094094 -0.000659055 11 1 0.005945838 0.001209683 -0.005813135 12 1 -0.000812137 -0.003718084 0.002746867 13 1 -0.005629610 -0.001431274 0.006071886 14 1 -0.000905472 -0.002715234 0.003719760 15 1 0.004552714 0.001096944 0.000313839 16 1 0.005470112 0.006321138 -0.000854367 ------------------------------------------------------------------- Cartesian Forces: Max 0.041282592 RMS 0.010506203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018074709 RMS 0.007675814 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00624 0.01368 0.01777 0.01938 0.02242 Eigenvalues --- 0.03487 0.04422 0.04964 0.05667 0.05696 Eigenvalues --- 0.05717 0.05900 0.06396 0.07400 0.07527 Eigenvalues --- 0.07751 0.07810 0.07882 0.08008 0.08283 Eigenvalues --- 0.08493 0.09779 0.12776 0.15597 0.15621 Eigenvalues --- 0.16074 0.17633 0.32521 0.34434 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34484 0.34595 0.38567 0.40506 0.40936 Eigenvalues --- 0.42187 0.569091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.22254 0.22254 0.22019 0.22019 0.22019 D15 D37 D16 D38 D12 1 0.22019 0.21784 0.21784 0.20680 0.20680 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05422 0.05422 0.00000 0.04964 2 R2 0.00408 0.00408 -0.01598 0.01368 3 R3 0.00302 0.00302 0.00000 0.01777 4 R4 -0.05422 -0.05422 0.00000 0.01938 5 R5 0.00000 0.00000 0.00328 0.02242 6 R6 0.57732 0.57732 0.00000 0.03487 7 R7 -0.00408 -0.00408 0.00000 0.04422 8 R8 -0.00302 -0.00302 0.00000 0.00624 9 R9 -0.05422 -0.05422 0.00808 0.05667 10 R10 -0.00302 -0.00302 0.00000 0.05696 11 R11 -0.00408 -0.00408 0.00000 0.05717 12 R12 0.05422 0.05422 0.00000 0.05900 13 R13 0.00000 0.00000 0.00000 0.06396 14 R14 0.00302 0.00302 0.00303 0.07400 15 R15 0.00408 0.00408 0.00000 0.07527 16 R16 -0.57732 -0.57732 0.00000 0.07751 17 A1 -0.02608 -0.02608 0.00289 0.07810 18 A2 -0.01526 -0.01526 0.00000 0.07882 19 A3 -0.02140 -0.02140 0.00000 0.08008 20 A4 0.00000 0.00000 0.00000 0.08283 21 A5 -0.00946 -0.00946 0.00099 0.08493 22 A6 0.00946 0.00946 0.00000 0.09779 23 A7 -0.11050 -0.11050 0.00000 0.12776 24 A8 0.02608 0.02608 0.00000 0.15597 25 A9 0.01526 0.01526 0.00000 0.15621 26 A10 -0.03833 -0.03833 -0.01011 0.16074 27 A11 -0.00218 -0.00218 0.00000 0.17633 28 A12 0.02140 0.02140 0.00325 0.32521 29 A13 -0.11050 -0.11050 0.00000 0.34434 30 A14 -0.00218 -0.00218 0.00000 0.34436 31 A15 -0.03833 -0.03833 0.00000 0.34436 32 A16 0.01526 0.01526 -0.00156 0.34437 33 A17 0.02608 0.02608 0.00000 0.34440 34 A18 0.02140 0.02140 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00946 0.00946 -0.00480 0.34484 37 A21 -0.00946 -0.00946 0.00000 0.34595 38 A22 -0.01526 -0.01526 0.00000 0.38567 39 A23 -0.02608 -0.02608 0.00000 0.40506 40 A24 -0.02140 -0.02140 -0.00407 0.40936 41 A25 0.11050 0.11050 0.00000 0.42187 42 A26 0.03833 0.03833 -0.02813 0.56909 43 A27 0.00218 0.00218 0.000001000.00000 44 A28 0.11050 0.11050 0.000001000.00000 45 A29 0.00218 0.00218 0.000001000.00000 46 A30 0.03833 0.03833 0.000001000.00000 47 D1 0.17061 0.17061 0.000001000.00000 48 D2 0.16950 0.16950 0.000001000.00000 49 D3 -0.00424 -0.00424 0.000001000.00000 50 D4 -0.00535 -0.00535 0.000001000.00000 51 D5 0.06025 0.06025 0.000001000.00000 52 D6 0.17061 0.17061 0.000001000.00000 53 D7 -0.00424 -0.00424 0.000001000.00000 54 D8 0.05915 0.05915 0.000001000.00000 55 D9 0.16950 0.16950 0.000001000.00000 56 D10 -0.00535 -0.00535 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01146 -0.01146 0.000001000.00000 59 D13 -0.00197 -0.00197 0.000001000.00000 60 D14 0.00197 0.00197 0.000001000.00000 61 D15 -0.00948 -0.00948 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01146 0.01146 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00948 0.00948 0.000001000.00000 66 D20 -0.06025 -0.06025 0.000001000.00000 67 D21 -0.05915 -0.05915 0.000001000.00000 68 D22 0.00424 0.00424 0.000001000.00000 69 D23 0.00535 0.00535 0.000001000.00000 70 D24 -0.17061 -0.17061 0.000001000.00000 71 D25 -0.16950 -0.16950 0.000001000.00000 72 D26 0.00424 0.00424 0.000001000.00000 73 D27 -0.17061 -0.17061 0.000001000.00000 74 D28 0.00535 0.00535 0.000001000.00000 75 D29 -0.16950 -0.16950 0.000001000.00000 76 D30 0.06025 0.06025 0.000001000.00000 77 D31 0.05915 0.05915 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01146 -0.01146 0.000001000.00000 80 D34 -0.00197 -0.00197 0.000001000.00000 81 D35 0.00197 0.00197 0.000001000.00000 82 D36 -0.00948 -0.00948 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01146 0.01146 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00948 0.00948 0.000001000.00000 87 D41 -0.06025 -0.06025 0.000001000.00000 88 D42 -0.05915 -0.05915 0.000001000.00000 RFO step: Lambda0=4.963977317D-02 Lambda=-1.30756205D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.06364864 RMS(Int)= 0.00230048 Iteration 2 RMS(Cart)= 0.00305908 RMS(Int)= 0.00065173 Iteration 3 RMS(Cart)= 0.00001100 RMS(Int)= 0.00065167 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065167 ClnCor: largest displacement from symmetrization is 4.92D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61500 -0.01715 0.00000 -0.00816 -0.00816 2.60684 R2 2.03698 -0.00418 0.00000 -0.00439 -0.00439 2.03260 R3 2.03890 -0.00349 0.00000 -0.00403 -0.00403 2.03486 R4 2.61500 -0.01715 0.00000 -0.00816 -0.00816 2.60684 R5 2.03802 -0.00537 0.00000 -0.00057 -0.00057 2.03745 R6 4.62285 0.00831 0.00000 -0.16863 -0.16862 4.45423 R7 2.03698 -0.00418 0.00000 -0.00439 -0.00439 2.03260 R8 2.03890 -0.00349 0.00000 -0.00403 -0.00403 2.03486 R9 2.61500 -0.01715 0.00000 -0.00816 -0.00816 2.60684 R10 2.03890 -0.00349 0.00000 -0.00403 -0.00403 2.03486 R11 2.03698 -0.00418 0.00000 -0.00439 -0.00439 2.03260 R12 2.61500 -0.01715 0.00000 -0.00816 -0.00816 2.60684 R13 2.03802 -0.00537 0.00000 -0.00057 -0.00057 2.03745 R14 2.03890 -0.00349 0.00000 -0.00403 -0.00403 2.03486 R15 2.03698 -0.00418 0.00000 -0.00439 -0.00439 2.03260 R16 4.62285 0.00831 0.00000 -0.16862 -0.16862 4.45423 A1 2.11644 -0.00139 0.00000 -0.00051 -0.00049 2.11594 A2 2.08429 -0.00058 0.00000 -0.00158 -0.00070 2.08359 A3 2.00762 0.00276 0.00000 0.00940 0.00827 2.01589 A4 2.14313 0.00541 0.00000 -0.02507 -0.02584 2.11729 A5 2.06019 -0.00344 0.00000 0.00520 0.00417 2.06436 A6 2.06019 -0.00344 0.00000 0.00520 0.00417 2.06436 A7 1.56534 0.00989 0.00000 0.05972 0.06113 1.62647 A8 2.11644 -0.00139 0.00000 -0.00051 -0.00049 2.11594 A9 2.08429 -0.00058 0.00000 -0.00158 -0.00070 2.08359 A10 1.73348 0.00128 0.00000 -0.02190 -0.02290 1.71059 A11 1.78105 -0.01375 0.00000 -0.05837 -0.05884 1.72220 A12 2.00762 0.00276 0.00000 0.00940 0.00827 2.01589 A13 1.56534 0.00989 0.00000 0.05972 0.06113 1.62647 A14 1.78105 -0.01375 0.00000 -0.05837 -0.05884 1.72220 A15 1.73348 0.00128 0.00000 -0.02190 -0.02290 1.71059 A16 2.08429 -0.00058 0.00000 -0.00158 -0.00070 2.08359 A17 2.11644 -0.00139 0.00000 -0.00051 -0.00049 2.11594 A18 2.00762 0.00276 0.00000 0.00940 0.00827 2.01589 A19 2.14313 0.00541 0.00000 -0.02507 -0.02584 2.11729 A20 2.06019 -0.00344 0.00000 0.00520 0.00417 2.06436 A21 2.06019 -0.00344 0.00000 0.00520 0.00417 2.06436 A22 2.08429 -0.00058 0.00000 -0.00158 -0.00070 2.08359 A23 2.11644 -0.00139 0.00000 -0.00051 -0.00049 2.11594 A24 2.00762 0.00276 0.00000 0.00940 0.00827 2.01589 A25 1.56534 0.00989 0.00000 0.05972 0.06113 1.62647 A26 1.73348 0.00128 0.00000 -0.02190 -0.02290 1.71059 A27 1.78105 -0.01375 0.00000 -0.05837 -0.05884 1.72220 A28 1.56534 0.00989 0.00000 0.05972 0.06113 1.62647 A29 1.78105 -0.01375 0.00000 -0.05837 -0.05884 1.72220 A30 1.73348 0.00128 0.00000 -0.02190 -0.02290 1.71059 D1 -2.94432 -0.01062 0.00000 -0.09878 -0.09826 -3.04258 D2 0.41344 -0.00213 0.00000 -0.02001 -0.01991 0.39353 D3 -0.22879 -0.00784 0.00000 -0.07675 -0.07669 -0.30549 D4 3.12897 0.00066 0.00000 0.00202 0.00166 3.13063 D5 -1.58080 0.01807 0.00000 0.10983 0.10929 -1.47150 D6 2.94432 0.01062 0.00000 0.09878 0.09826 3.04258 D7 0.22879 0.00784 0.00000 0.07675 0.07669 0.30549 D8 1.34462 0.00958 0.00000 0.03106 0.03094 1.37557 D9 -0.41344 0.00213 0.00000 0.02001 0.01991 -0.39353 D10 -3.12897 -0.00066 0.00000 -0.00202 -0.00166 -3.13063 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09570 0.00020 0.00000 0.00607 0.00513 2.10083 D13 -2.12354 -0.00058 0.00000 -0.00872 -0.00858 -2.13212 D14 2.12354 0.00058 0.00000 0.00872 0.00858 2.13212 D15 -2.06395 0.00078 0.00000 0.01479 0.01371 -2.05024 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09570 -0.00020 0.00000 -0.00607 -0.00513 -2.10083 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06395 -0.00078 0.00000 -0.01479 -0.01371 2.05024 D20 1.58080 -0.01807 0.00000 -0.10983 -0.10929 1.47150 D21 -1.34462 -0.00958 0.00000 -0.03106 -0.03094 -1.37557 D22 -0.22879 -0.00784 0.00000 -0.07675 -0.07669 -0.30549 D23 3.12897 0.00066 0.00000 0.00202 0.00166 3.13063 D24 -2.94432 -0.01062 0.00000 -0.09878 -0.09826 -3.04258 D25 0.41344 -0.00213 0.00000 -0.02001 -0.01991 0.39353 D26 0.22879 0.00784 0.00000 0.07675 0.07669 0.30549 D27 2.94432 0.01062 0.00000 0.09878 0.09826 3.04258 D28 -3.12897 -0.00066 0.00000 -0.00202 -0.00166 -3.13063 D29 -0.41344 0.00213 0.00000 0.02001 0.01991 -0.39353 D30 1.58080 -0.01807 0.00000 -0.10983 -0.10929 1.47150 D31 -1.34462 -0.00958 0.00000 -0.03106 -0.03094 -1.37557 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09570 -0.00020 0.00000 -0.00607 -0.00513 -2.10083 D34 2.12354 0.00058 0.00000 0.00872 0.00858 2.13212 D35 -2.12354 -0.00058 0.00000 -0.00872 -0.00858 -2.13212 D36 2.06395 -0.00078 0.00000 -0.01479 -0.01371 2.05024 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09570 0.00020 0.00000 0.00607 0.00513 2.10083 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06395 0.00078 0.00000 0.01479 0.01371 -2.05024 D41 -1.58080 0.01807 0.00000 0.10983 0.10929 -1.47150 D42 1.34462 0.00958 0.00000 0.03106 0.03094 1.37557 Item Value Threshold Converged? Maximum Force 0.018075 0.000450 NO RMS Force 0.007676 0.000300 NO Maximum Displacement 0.167407 0.001800 NO RMS Displacement 0.063945 0.001200 NO Predicted change in Energy=-1.696696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793560 2.380031 1.327207 2 6 0 1.386674 1.237808 0.830704 3 6 0 0.953857 0.657715 -0.343661 4 6 0 -0.766504 -0.543842 0.729849 5 6 0 -0.445734 -0.042006 1.974131 6 6 0 -0.926801 1.178474 2.400716 7 1 0 1.188106 2.882323 2.192631 8 1 0 1.999033 0.649925 1.495437 9 1 0 0.393595 -0.471366 2.497234 10 1 0 -1.770850 1.618782 1.897511 11 1 0 -0.751025 1.527969 3.402654 12 1 0 0.186591 2.985924 0.676063 13 1 0 1.473000 -0.178732 -0.776985 14 1 0 0.349818 1.232128 -1.025345 15 1 0 -1.607623 -0.135014 0.196103 16 1 0 -0.466131 -1.533085 0.433038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379482 0.000000 3 C 2.404967 1.379482 0.000000 4 C 3.367443 2.796538 2.357076 0.000000 5 C 2.796538 2.510591 2.796538 1.379482 0.000000 6 C 2.357076 2.796538 3.367443 2.404967 1.379482 7 H 1.075603 2.144458 3.381793 4.206999 3.356914 8 H 2.115357 1.078174 2.115357 3.107958 2.585499 9 H 3.107958 2.585499 3.107958 2.115357 1.078174 10 H 2.735132 3.354576 3.656574 2.655012 2.126034 11 H 2.723827 3.356914 4.206999 3.381793 2.144458 12 H 1.076804 2.126034 2.655012 3.656574 3.354576 13 H 3.381793 2.144458 1.075603 2.723827 3.356914 14 H 2.655012 2.126034 1.076804 2.735132 3.354576 15 H 3.656574 3.354576 2.735132 1.076804 2.126034 16 H 4.206999 3.356914 2.723827 1.075603 2.144458 6 7 8 9 10 6 C 0.000000 7 H 2.723827 0.000000 8 H 3.107958 2.475335 0.000000 9 H 2.115357 3.459951 2.199619 0.000000 10 H 1.076804 3.230952 3.913103 3.068096 0.000000 11 H 1.075603 2.656813 3.459951 2.475335 1.820369 12 H 2.735132 1.820369 3.068096 3.913103 2.681900 13 H 4.206999 4.274323 2.475335 3.459951 4.572368 14 H 3.656574 3.712309 3.068096 3.913103 3.631780 15 H 2.655012 4.572368 3.913103 3.068096 2.448925 16 H 3.381793 5.032742 3.459951 2.475335 3.712309 11 12 13 14 15 11 H 0.000000 12 H 3.230952 0.000000 13 H 5.032742 3.712309 0.000000 14 H 4.572368 2.448925 1.820369 0.000000 15 H 3.712309 3.631780 3.230952 2.681900 0.000000 16 H 4.274323 4.572368 2.656813 3.230952 1.820369 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 -1.202483 1.178538 -0.202669 2 6 0 0.000000 1.255296 0.468981 3 6 0 1.202483 1.178538 -0.202669 4 6 0 1.202483 -1.178538 -0.202669 5 6 0 0.000000 -1.255296 0.468981 6 6 0 -1.202483 -1.178538 -0.202669 7 1 0 -2.137161 1.328407 0.308055 8 1 0 0.000000 1.099809 1.535885 9 1 0 0.000000 -1.099809 1.535885 10 1 0 -1.224463 -1.340950 -1.266927 11 1 0 -2.137161 -1.328407 0.308055 12 1 0 -1.224463 1.340950 -1.266927 13 1 0 2.137161 1.328407 0.308055 14 1 0 1.224463 1.340950 -1.266927 15 1 0 1.224463 -1.340950 -1.266927 16 1 0 2.137161 -1.328407 0.308055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4837055 3.6062391 2.3489364 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0012952209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.578955245 A.U. after 10 cycles Convg = 0.9818D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000809538 -0.010020426 0.005784675 2 6 0.007851544 0.021222496 -0.021122717 3 6 -0.001223212 -0.005575684 0.010096645 4 6 0.010941565 0.002920597 0.002505796 5 6 -0.030348859 -0.005457923 0.002714423 6 6 0.011355239 -0.001524145 -0.001806174 7 1 -0.002484207 -0.003708700 0.000319834 8 1 0.005635484 0.006205778 -0.005856214 9 1 -0.008879950 -0.003932279 0.003201450 10 1 0.002599298 0.000091821 0.000058013 11 1 0.003134904 0.000215872 -0.003186505 12 1 -0.000199813 -0.001863171 0.001804665 13 1 -0.002786569 -0.000459961 0.003471528 14 1 -0.000208770 -0.001766939 0.001898022 15 1 0.002590342 0.000188053 0.000151370 16 1 0.002832542 0.003464611 -0.000034811 ------------------------------------------------------------------- Cartesian Forces: Max 0.030348859 RMS 0.007597757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013591336 RMS 0.005300429 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00612 0.01163 0.01707 0.01971 0.02351 Eigenvalues --- 0.03712 0.04266 0.04662 0.05663 0.05804 Eigenvalues --- 0.05900 0.06097 0.06749 0.07294 0.07527 Eigenvalues --- 0.07708 0.07761 0.07852 0.07882 0.08560 Eigenvalues --- 0.08842 0.09337 0.13491 0.15267 0.15300 Eigenvalues --- 0.16177 0.17874 0.32466 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34490 0.34595 0.38519 0.40413 0.41115 Eigenvalues --- 0.42610 0.567181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.22122 0.22122 0.21908 0.21908 0.21908 D36 D16 D37 D12 D38 1 0.21908 0.21695 0.21695 0.20788 0.20788 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9345 Tangent TS vect // Eig F Eigenval 1 R1 0.05420 0.00028 0.00000 0.04266 2 R2 0.00408 0.00000 -0.02397 0.01163 3 R3 0.00302 0.00000 0.00000 0.01707 4 R4 -0.05420 -0.00028 0.00000 0.01971 5 R5 0.00000 0.00000 0.00681 0.02351 6 R6 0.57739 0.46617 0.00000 0.03712 7 R7 -0.00408 0.00000 0.00000 0.00612 8 R8 -0.00302 0.00000 0.00000 0.04662 9 R9 -0.05420 -0.00028 0.00000 0.05663 10 R10 -0.00302 0.00000 0.00000 0.05804 11 R11 -0.00408 0.00000 -0.01127 0.05900 12 R12 0.05420 0.00028 0.00000 0.06097 13 R13 0.00000 0.00000 0.00000 0.06749 14 R14 0.00302 0.00000 -0.00540 0.07294 15 R15 0.00408 0.00000 0.00000 0.07527 16 R16 -0.57739 -0.46617 0.00000 0.07708 17 A1 -0.02726 0.00551 0.00000 0.07761 18 A2 -0.01298 -0.03749 -0.00136 0.07852 19 A3 -0.01956 -0.03139 0.00000 0.07882 20 A4 0.00000 0.00000 0.00000 0.08560 21 A5 -0.00946 0.01111 0.00193 0.08842 22 A6 0.00946 -0.01111 0.00000 0.09337 23 A7 -0.10976 -0.08955 0.00000 0.13491 24 A8 0.02726 -0.00551 0.00000 0.15267 25 A9 0.01298 0.03749 0.00000 0.15300 26 A10 -0.03819 -0.10423 -0.01323 0.16177 27 A11 -0.00285 0.03333 0.00000 0.17874 28 A12 0.01956 0.03139 0.00725 0.32466 29 A13 -0.10976 -0.08955 0.00000 0.34436 30 A14 -0.00285 0.03333 0.00000 0.34436 31 A15 -0.03819 -0.10423 0.00000 0.34436 32 A16 0.01298 0.03749 -0.00160 0.34438 33 A17 0.02726 -0.00551 0.00000 0.34441 34 A18 0.01956 0.03139 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00946 -0.01111 -0.00582 0.34490 37 A21 -0.00946 0.01111 0.00000 0.34595 38 A22 -0.01298 -0.03749 0.00000 0.38519 39 A23 -0.02726 0.00551 0.00000 0.40413 40 A24 -0.01956 -0.03139 0.00119 0.41115 41 A25 0.10976 0.08955 0.00000 0.42610 42 A26 0.03819 0.10423 -0.03774 0.56718 43 A27 0.00285 -0.03333 0.000001000.00000 44 A28 0.10976 0.08955 0.000001000.00000 45 A29 0.00285 -0.03333 0.000001000.00000 46 A30 0.03819 0.10423 0.000001000.00000 47 D1 0.17083 0.23079 0.000001000.00000 48 D2 0.16929 0.23260 0.000001000.00000 49 D3 -0.00406 0.04278 0.000001000.00000 50 D4 -0.00560 0.04460 0.000001000.00000 51 D5 0.06140 0.05009 0.000001000.00000 52 D6 0.17083 0.23079 0.000001000.00000 53 D7 -0.00406 0.04278 0.000001000.00000 54 D8 0.05986 0.05191 0.000001000.00000 55 D9 0.16929 0.23260 0.000001000.00000 56 D10 -0.00560 0.04460 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01016 0.02473 0.000001000.00000 59 D13 0.00013 0.03973 0.000001000.00000 60 D14 -0.00013 -0.03973 0.000001000.00000 61 D15 -0.01029 -0.01500 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01016 -0.02473 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01029 0.01500 0.000001000.00000 66 D20 -0.06140 -0.05009 0.000001000.00000 67 D21 -0.05986 -0.05191 0.000001000.00000 68 D22 0.00406 -0.04278 0.000001000.00000 69 D23 0.00560 -0.04460 0.000001000.00000 70 D24 -0.17083 -0.23079 0.000001000.00000 71 D25 -0.16929 -0.23260 0.000001000.00000 72 D26 0.00406 -0.04278 0.000001000.00000 73 D27 -0.17083 -0.23079 0.000001000.00000 74 D28 0.00560 -0.04460 0.000001000.00000 75 D29 -0.16929 -0.23260 0.000001000.00000 76 D30 0.06140 0.05009 0.000001000.00000 77 D31 0.05986 0.05191 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01016 0.02473 0.000001000.00000 80 D34 0.00013 0.03973 0.000001000.00000 81 D35 -0.00013 -0.03973 0.000001000.00000 82 D36 -0.01029 -0.01500 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01016 -0.02473 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01029 0.01500 0.000001000.00000 87 D41 -0.06140 -0.05009 0.000001000.00000 88 D42 -0.05986 -0.05191 0.000001000.00000 RFO step: Lambda0=4.266476742D-02 Lambda=-2.30693289D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.06181305 RMS(Int)= 0.00196659 Iteration 2 RMS(Cart)= 0.00289625 RMS(Int)= 0.00041272 Iteration 3 RMS(Cart)= 0.00000812 RMS(Int)= 0.00041268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041268 ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60684 -0.00834 0.00000 0.00057 0.00057 2.60742 R2 2.03260 -0.00239 0.00000 -0.00346 -0.00346 2.02914 R3 2.03486 -0.00203 0.00000 -0.00321 -0.00321 2.03165 R4 2.60684 -0.00834 0.00000 0.00057 0.00057 2.60742 R5 2.03745 -0.00379 0.00000 0.00001 0.00001 2.03747 R6 4.45423 0.00396 0.00000 -0.17364 -0.17364 4.28059 R7 2.03260 -0.00239 0.00000 -0.00346 -0.00346 2.02914 R8 2.03486 -0.00203 0.00000 -0.00321 -0.00321 2.03165 R9 2.60684 -0.00834 0.00000 0.00057 0.00057 2.60742 R10 2.03486 -0.00203 0.00000 -0.00321 -0.00321 2.03165 R11 2.03260 -0.00239 0.00000 -0.00346 -0.00346 2.02914 R12 2.60684 -0.00834 0.00000 0.00057 0.00057 2.60742 R13 2.03745 -0.00379 0.00000 0.00001 0.00001 2.03747 R14 2.03486 -0.00203 0.00000 -0.00321 -0.00321 2.03165 R15 2.03260 -0.00239 0.00000 -0.00346 -0.00346 2.02914 R16 4.45423 0.00396 0.00000 -0.17364 -0.17364 4.28059 A1 2.11594 -0.00109 0.00000 -0.00114 -0.00149 2.11445 A2 2.08359 -0.00012 0.00000 -0.00125 -0.00024 2.08335 A3 2.01589 0.00138 0.00000 0.00353 0.00287 2.01876 A4 2.11729 0.00603 0.00000 -0.01099 -0.01151 2.10578 A5 2.06436 -0.00368 0.00000 -0.00220 -0.00277 2.06159 A6 2.06436 -0.00368 0.00000 -0.00220 -0.00277 2.06159 A7 1.62647 0.00719 0.00000 0.05945 0.05955 1.68601 A8 2.11594 -0.00109 0.00000 -0.00114 -0.00149 2.11445 A9 2.08359 -0.00012 0.00000 -0.00125 -0.00024 2.08335 A10 1.71059 0.00205 0.00000 -0.00612 -0.00644 1.70414 A11 1.72220 -0.01013 0.00000 -0.05920 -0.05927 1.66293 A12 2.01589 0.00138 0.00000 0.00353 0.00287 2.01876 A13 1.62647 0.00719 0.00000 0.05945 0.05955 1.68601 A14 1.72220 -0.01013 0.00000 -0.05920 -0.05927 1.66293 A15 1.71059 0.00205 0.00000 -0.00612 -0.00644 1.70414 A16 2.08359 -0.00012 0.00000 -0.00125 -0.00024 2.08335 A17 2.11594 -0.00109 0.00000 -0.00114 -0.00149 2.11445 A18 2.01589 0.00138 0.00000 0.00353 0.00287 2.01876 A19 2.11729 0.00603 0.00000 -0.01099 -0.01151 2.10578 A20 2.06436 -0.00368 0.00000 -0.00220 -0.00277 2.06159 A21 2.06436 -0.00368 0.00000 -0.00220 -0.00277 2.06159 A22 2.08359 -0.00012 0.00000 -0.00125 -0.00024 2.08335 A23 2.11594 -0.00109 0.00000 -0.00114 -0.00149 2.11445 A24 2.01589 0.00138 0.00000 0.00353 0.00287 2.01876 A25 1.62647 0.00719 0.00000 0.05945 0.05955 1.68601 A26 1.71059 0.00205 0.00000 -0.00612 -0.00644 1.70414 A27 1.72220 -0.01013 0.00000 -0.05920 -0.05927 1.66293 A28 1.62647 0.00719 0.00000 0.05945 0.05955 1.68601 A29 1.72220 -0.01013 0.00000 -0.05920 -0.05927 1.66293 A30 1.71059 0.00205 0.00000 -0.00612 -0.00644 1.70414 D1 -3.04258 -0.00684 0.00000 -0.07533 -0.07523 -3.11781 D2 0.39353 -0.00104 0.00000 -0.01554 -0.01552 0.37801 D3 -0.30549 -0.00603 0.00000 -0.07128 -0.07130 -0.37678 D4 3.13063 -0.00024 0.00000 -0.01148 -0.01159 3.11904 D5 -1.47150 0.01359 0.00000 0.10532 0.10524 -1.36626 D6 3.04258 0.00684 0.00000 0.07533 0.07523 3.11781 D7 0.30549 0.00603 0.00000 0.07128 0.07130 0.37678 D8 1.37557 0.00780 0.00000 0.04553 0.04553 1.42110 D9 -0.39353 0.00104 0.00000 0.01554 0.01552 -0.37801 D10 -3.13063 0.00024 0.00000 0.01148 0.01159 -3.11904 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10083 -0.00017 0.00000 0.00206 0.00106 2.10189 D13 -2.13212 -0.00065 0.00000 -0.00986 -0.01019 -2.14231 D14 2.13212 0.00065 0.00000 0.00986 0.01019 2.14231 D15 -2.05024 0.00048 0.00000 0.01191 0.01125 -2.03898 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10083 0.00017 0.00000 -0.00206 -0.00106 -2.10189 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05024 -0.00048 0.00000 -0.01191 -0.01125 2.03898 D20 1.47150 -0.01359 0.00000 -0.10532 -0.10524 1.36626 D21 -1.37557 -0.00780 0.00000 -0.04553 -0.04553 -1.42110 D22 -0.30549 -0.00603 0.00000 -0.07128 -0.07130 -0.37678 D23 3.13063 -0.00024 0.00000 -0.01148 -0.01159 3.11904 D24 -3.04258 -0.00684 0.00000 -0.07533 -0.07523 -3.11781 D25 0.39353 -0.00104 0.00000 -0.01554 -0.01552 0.37801 D26 0.30549 0.00603 0.00000 0.07128 0.07130 0.37678 D27 3.04258 0.00684 0.00000 0.07533 0.07523 3.11781 D28 -3.13063 0.00024 0.00000 0.01148 0.01159 -3.11904 D29 -0.39353 0.00104 0.00000 0.01554 0.01552 -0.37801 D30 1.47150 -0.01359 0.00000 -0.10532 -0.10524 1.36626 D31 -1.37557 -0.00780 0.00000 -0.04553 -0.04553 -1.42110 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10083 0.00017 0.00000 -0.00206 -0.00106 -2.10189 D34 2.13212 0.00065 0.00000 0.00986 0.01019 2.14231 D35 -2.13212 -0.00065 0.00000 -0.00986 -0.01019 -2.14231 D36 2.05024 -0.00048 0.00000 -0.01191 -0.01125 2.03898 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10083 -0.00017 0.00000 0.00206 0.00106 2.10189 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05024 0.00048 0.00000 0.01191 0.01125 -2.03898 D41 -1.47150 0.01359 0.00000 0.10532 0.10524 -1.36626 D42 1.37557 0.00780 0.00000 0.04553 0.04553 1.42110 Item Value Threshold Converged? Maximum Force 0.013591 0.000450 NO RMS Force 0.005300 0.000300 NO Maximum Displacement 0.156544 0.001800 NO RMS Displacement 0.061820 0.001200 NO Predicted change in Energy=-1.179450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762991 2.352093 1.347821 2 6 0 1.410687 1.257667 0.812538 3 6 0 0.922802 0.635003 -0.317976 4 6 0 -0.730496 -0.519715 0.713685 5 6 0 -0.474160 -0.058772 1.988687 6 6 0 -0.890306 1.197375 2.379483 7 1 0 1.147503 2.855980 2.214559 8 1 0 2.081873 0.703142 1.448528 9 1 0 0.317389 -0.529231 2.549570 10 1 0 -1.692379 1.676331 1.847382 11 1 0 -0.714188 1.555713 3.376259 12 1 0 0.105307 2.931894 0.725621 13 1 0 1.432274 -0.203750 -0.753772 14 1 0 0.268687 1.176443 -0.977392 15 1 0 -1.528999 -0.079120 0.144368 16 1 0 -0.429417 -1.504017 0.407928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379785 0.000000 3 C 2.397670 1.379785 0.000000 4 C 3.298471 2.784515 2.265191 0.000000 5 C 2.784515 2.582439 2.784515 1.379785 0.000000 6 C 2.265191 2.784515 3.298471 2.397670 1.379785 7 H 1.073772 2.142320 3.375940 4.144251 3.343141 8 H 2.113913 1.078180 2.113913 3.153536 2.721322 9 H 3.153536 2.721322 3.153536 2.113913 1.078180 10 H 2.595199 3.297758 3.551382 2.652000 2.124761 11 H 2.632648 3.343141 4.144251 3.375940 2.142320 12 H 1.075106 2.124761 2.652000 3.551382 3.297758 13 H 3.375940 2.142320 1.073772 2.632648 3.343141 14 H 2.652000 2.124761 1.075106 2.595199 3.297758 15 H 3.551382 3.297758 2.595199 1.075106 2.124761 16 H 4.144251 3.343141 2.632648 1.073772 2.142320 6 7 8 9 10 6 C 0.000000 7 H 2.632648 0.000000 8 H 3.153536 2.468716 0.000000 9 H 2.113913 3.501568 2.417528 0.000000 10 H 1.075106 3.096986 3.918056 3.065411 0.000000 11 H 1.073772 2.550713 3.501568 2.468716 1.819031 12 H 2.595199 1.819031 3.065411 3.918056 2.463018 13 H 4.144251 4.272474 2.468716 3.501568 4.479304 14 H 3.551382 3.712373 3.065411 3.918056 3.474913 15 H 2.652000 4.479304 3.918056 3.065411 2.451236 16 H 3.375940 4.975959 3.501568 2.468716 3.712373 11 12 13 14 15 11 H 0.000000 12 H 3.096986 0.000000 13 H 4.975959 3.712373 0.000000 14 H 4.479304 2.451236 1.819031 0.000000 15 H 3.712373 3.474913 3.096986 2.463018 0.000000 16 H 4.272474 4.479304 2.550713 3.096986 1.819031 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 -1.198835 1.132595 -0.199704 2 6 0 0.000000 1.291220 0.464705 3 6 0 1.198835 1.132595 -0.199704 4 6 0 1.198835 -1.132595 -0.199704 5 6 0 0.000000 -1.291220 0.464705 6 6 0 -1.198835 -1.132595 -0.199704 7 1 0 -2.136237 1.275356 0.304164 8 1 0 0.000000 1.208764 1.539727 9 1 0 0.000000 -1.208764 1.539727 10 1 0 -1.225618 -1.231509 -1.269915 11 1 0 -2.136237 -1.275356 0.304164 12 1 0 -1.225618 1.231509 -1.269915 13 1 0 2.136237 1.275356 0.304164 14 1 0 1.225618 1.231509 -1.269915 15 1 0 1.225618 -1.231509 -1.269915 16 1 0 2.136237 -1.275356 0.304164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5050382 3.7175080 2.3992391 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4390768302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.590502128 A.U. after 10 cycles Convg = 0.8748D-08 -V/T = 2.0018 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 -0.001064345 -0.009106705 0.006329620 2 6 0.002033478 0.015277462 -0.015552791 3 6 -0.001338056 -0.006165804 0.009182672 4 6 0.010780569 0.002298243 0.001620622 5 6 -0.021841322 -0.001397485 -0.000654860 6 6 0.011054280 -0.000642658 -0.001232430 7 1 -0.000253434 -0.001457628 -0.000179411 8 1 0.004311004 0.005176211 -0.004922012 9 1 -0.007406086 -0.003007391 0.002389480 10 1 0.000317420 -0.000445437 0.000762380 11 1 0.000981963 -0.000594786 -0.000950302 12 1 0.000817546 -0.000096133 0.000450300 13 1 -0.000406952 0.000191857 0.001420801 14 1 0.000842808 -0.000367571 0.000186970 15 1 0.000342683 -0.000716875 0.000499050 16 1 0.000828445 0.001054699 0.000649911 ------------------------------------------------------------------- Cartesian Forces: Max 0.021841322 RMS 0.005786083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009718294 RMS 0.003714816 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00605 0.01556 0.01617 0.02001 0.02445 Eigenvalues --- 0.03890 0.04204 0.04921 0.05552 0.05836 Eigenvalues --- 0.06198 0.06222 0.06807 0.07039 0.07167 Eigenvalues --- 0.07879 0.07915 0.07916 0.07970 0.08871 Eigenvalues --- 0.08907 0.09134 0.14272 0.14989 0.15001 Eigenvalues --- 0.16181 0.18248 0.32344 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34495 0.34595 0.38468 0.40381 0.41037 Eigenvalues --- 0.42525 0.564031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.21995 0.21995 0.21773 0.21773 0.21773 D36 D16 D37 D12 D38 1 0.21773 0.21551 0.21551 0.20865 0.20865 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9075 Tangent TS vect // Eig F Eigenval 1 R1 0.05409 0.00046 0.00000 0.04204 2 R2 0.00409 0.00000 -0.01701 0.01556 3 R3 0.00302 0.00000 0.00000 0.01617 4 R4 -0.05409 -0.00046 0.00000 0.02001 5 R5 0.00000 0.00000 0.00689 0.02445 6 R6 0.57840 0.44089 0.00000 0.03890 7 R7 -0.00409 0.00000 0.00000 0.00605 8 R8 -0.00302 0.00000 0.00000 0.04921 9 R9 -0.05409 -0.00046 0.00000 0.05552 10 R10 -0.00302 0.00000 0.00000 0.05836 11 R11 -0.00409 0.00000 0.00000 0.06198 12 R12 0.05409 0.00046 -0.00624 0.06222 13 R13 0.00000 0.00000 0.00000 0.06807 14 R14 0.00302 0.00000 -0.00397 0.07039 15 R15 0.00409 0.00000 0.00000 0.07167 16 R16 -0.57840 -0.44089 0.00000 0.07879 17 A1 -0.03003 0.01994 0.00000 0.07915 18 A2 -0.01111 -0.04454 0.00000 0.07916 19 A3 -0.01822 -0.03581 0.00069 0.07970 20 A4 0.00000 0.00000 0.00000 0.08871 21 A5 -0.00904 0.01362 0.00000 0.08907 22 A6 0.00904 -0.01362 0.00124 0.09134 23 A7 -0.10925 -0.08509 0.00000 0.14272 24 A8 0.03003 -0.01994 0.00000 0.14989 25 A9 0.01111 0.04454 0.00000 0.15001 26 A10 -0.03877 -0.10642 -0.00879 0.16181 27 A11 -0.00265 0.03974 0.00000 0.18248 28 A12 0.01822 0.03581 0.00573 0.32344 29 A13 -0.10925 -0.08509 0.00000 0.34436 30 A14 -0.00265 0.03974 0.00000 0.34436 31 A15 -0.03877 -0.10642 0.00000 0.34436 32 A16 0.01111 0.04454 -0.00058 0.34438 33 A17 0.03003 -0.01994 0.00000 0.34441 34 A18 0.01822 0.03581 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00904 -0.01362 -0.00237 0.34495 37 A21 -0.00904 0.01362 0.00000 0.34595 38 A22 -0.01111 -0.04454 0.00000 0.38468 39 A23 -0.03003 0.01994 0.00000 0.40381 40 A24 -0.01822 -0.03581 0.00284 0.41037 41 A25 0.10925 0.08509 0.00000 0.42525 42 A26 0.03877 0.10642 0.02640 0.56403 43 A27 0.00265 -0.03974 0.000001000.00000 44 A28 0.10925 0.08509 0.000001000.00000 45 A29 0.00265 -0.03974 0.000001000.00000 46 A30 0.03877 0.10642 0.000001000.00000 47 D1 0.17031 0.23511 0.000001000.00000 48 D2 0.16852 0.23780 0.000001000.00000 49 D3 -0.00435 0.05315 0.000001000.00000 50 D4 -0.00613 0.05584 0.000001000.00000 51 D5 0.06095 0.04747 0.000001000.00000 52 D6 0.17031 0.23511 0.000001000.00000 53 D7 -0.00435 0.05315 0.000001000.00000 54 D8 0.05917 0.05016 0.000001000.00000 55 D9 0.16852 0.23780 0.000001000.00000 56 D10 -0.00613 0.05584 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00828 0.03810 0.000001000.00000 59 D13 0.00320 0.06433 0.000001000.00000 60 D14 -0.00320 -0.06433 0.000001000.00000 61 D15 -0.01148 -0.02624 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00828 -0.03810 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01148 0.02624 0.000001000.00000 66 D20 -0.06095 -0.04747 0.000001000.00000 67 D21 -0.05917 -0.05016 0.000001000.00000 68 D22 0.00435 -0.05315 0.000001000.00000 69 D23 0.00613 -0.05584 0.000001000.00000 70 D24 -0.17031 -0.23511 0.000001000.00000 71 D25 -0.16852 -0.23780 0.000001000.00000 72 D26 0.00435 -0.05315 0.000001000.00000 73 D27 -0.17031 -0.23511 0.000001000.00000 74 D28 0.00613 -0.05584 0.000001000.00000 75 D29 -0.16852 -0.23780 0.000001000.00000 76 D30 0.06095 0.04747 0.000001000.00000 77 D31 0.05917 0.05016 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00828 0.03810 0.000001000.00000 80 D34 0.00320 0.06433 0.000001000.00000 81 D35 -0.00320 -0.06433 0.000001000.00000 82 D36 -0.01148 -0.02624 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00828 -0.03810 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01148 0.02624 0.000001000.00000 87 D41 -0.06095 -0.04747 0.000001000.00000 88 D42 -0.05917 -0.05016 0.000001000.00000 RFO step: Lambda0=4.203531020D-02 Lambda=-1.36520272D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.05965077 RMS(Int)= 0.00214650 Iteration 2 RMS(Cart)= 0.00320254 RMS(Int)= 0.00043641 Iteration 3 RMS(Cart)= 0.00000912 RMS(Int)= 0.00043637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043637 ClnCor: largest displacement from symmetrization is 3.43D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60742 -0.00527 0.00000 0.00030 0.00030 2.60772 R2 2.02914 -0.00092 0.00000 -0.00139 -0.00139 2.02775 R3 2.03165 -0.00081 0.00000 -0.00140 -0.00140 2.03026 R4 2.60742 -0.00527 0.00000 0.00030 0.00030 2.60772 R5 2.03747 -0.00288 0.00000 0.00076 0.00076 2.03822 R6 4.28059 0.00339 0.00000 -0.17778 -0.17778 4.10281 R7 2.02914 -0.00092 0.00000 -0.00139 -0.00139 2.02775 R8 2.03165 -0.00081 0.00000 -0.00140 -0.00140 2.03026 R9 2.60742 -0.00527 0.00000 0.00030 0.00030 2.60772 R10 2.03165 -0.00081 0.00000 -0.00140 -0.00140 2.03026 R11 2.02914 -0.00092 0.00000 -0.00139 -0.00139 2.02775 R12 2.60742 -0.00527 0.00000 0.00030 0.00030 2.60772 R13 2.03747 -0.00288 0.00000 0.00076 0.00076 2.03822 R14 2.03165 -0.00081 0.00000 -0.00140 -0.00140 2.03026 R15 2.02914 -0.00092 0.00000 -0.00139 -0.00139 2.02775 R16 4.28059 0.00339 0.00000 -0.17778 -0.17778 4.10281 A1 2.11445 -0.00108 0.00000 -0.00576 -0.00690 2.10756 A2 2.08335 -0.00006 0.00000 -0.00399 -0.00324 2.08011 A3 2.01876 0.00062 0.00000 -0.00189 -0.00200 2.01676 A4 2.10578 0.00474 0.00000 -0.01148 -0.01200 2.09378 A5 2.06159 -0.00285 0.00000 -0.00209 -0.00245 2.05914 A6 2.06159 -0.00285 0.00000 -0.00209 -0.00245 2.05914 A7 1.68601 0.00472 0.00000 0.06240 0.06197 1.74799 A8 2.11445 -0.00108 0.00000 -0.00576 -0.00690 2.10756 A9 2.08335 -0.00006 0.00000 -0.00399 -0.00324 2.08011 A10 1.70414 0.00270 0.00000 0.01186 0.01183 1.71598 A11 1.66293 -0.00636 0.00000 -0.04732 -0.04709 1.61584 A12 2.01876 0.00062 0.00000 -0.00189 -0.00200 2.01676 A13 1.68601 0.00472 0.00000 0.06240 0.06197 1.74799 A14 1.66293 -0.00636 0.00000 -0.04732 -0.04709 1.61584 A15 1.70414 0.00270 0.00000 0.01186 0.01183 1.71598 A16 2.08335 -0.00006 0.00000 -0.00399 -0.00324 2.08011 A17 2.11445 -0.00108 0.00000 -0.00576 -0.00690 2.10756 A18 2.01876 0.00062 0.00000 -0.00189 -0.00200 2.01676 A19 2.10578 0.00474 0.00000 -0.01148 -0.01200 2.09378 A20 2.06159 -0.00285 0.00000 -0.00209 -0.00245 2.05914 A21 2.06159 -0.00285 0.00000 -0.00209 -0.00245 2.05914 A22 2.08335 -0.00006 0.00000 -0.00399 -0.00324 2.08011 A23 2.11445 -0.00108 0.00000 -0.00576 -0.00690 2.10756 A24 2.01876 0.00062 0.00000 -0.00189 -0.00200 2.01676 A25 1.68601 0.00472 0.00000 0.06240 0.06197 1.74799 A26 1.70414 0.00270 0.00000 0.01186 0.01183 1.71598 A27 1.66293 -0.00636 0.00000 -0.04732 -0.04709 1.61584 A28 1.68601 0.00472 0.00000 0.06240 0.06197 1.74799 A29 1.66293 -0.00636 0.00000 -0.04732 -0.04709 1.61584 A30 1.70414 0.00270 0.00000 0.01186 0.01183 1.71598 D1 -3.11781 -0.00371 0.00000 -0.05747 -0.05764 3.10774 D2 0.37801 -0.00007 0.00000 -0.00779 -0.00792 0.37009 D3 -0.37678 -0.00507 0.00000 -0.09136 -0.09134 -0.46812 D4 3.11904 -0.00143 0.00000 -0.04167 -0.04162 3.07742 D5 -1.36626 0.00972 0.00000 0.11057 0.11059 -1.25567 D6 3.11781 0.00371 0.00000 0.05747 0.05764 -3.10774 D7 0.37678 0.00507 0.00000 0.09136 0.09134 0.46812 D8 1.42110 0.00608 0.00000 0.06089 0.06087 1.48197 D9 -0.37801 0.00007 0.00000 0.00779 0.00792 -0.37009 D10 -3.11904 0.00143 0.00000 0.04167 0.04162 -3.07742 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10189 -0.00044 0.00000 -0.00207 -0.00297 2.09892 D13 -2.14231 -0.00059 0.00000 -0.01130 -0.01228 -2.15459 D14 2.14231 0.00059 0.00000 0.01130 0.01228 2.15459 D15 -2.03898 0.00016 0.00000 0.00923 0.00930 -2.02968 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10189 0.00044 0.00000 0.00207 0.00297 -2.09892 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03898 -0.00016 0.00000 -0.00923 -0.00930 2.02968 D20 1.36626 -0.00972 0.00000 -0.11057 -0.11059 1.25567 D21 -1.42110 -0.00608 0.00000 -0.06089 -0.06087 -1.48197 D22 -0.37678 -0.00507 0.00000 -0.09136 -0.09134 -0.46812 D23 3.11904 -0.00143 0.00000 -0.04167 -0.04162 3.07742 D24 -3.11781 -0.00371 0.00000 -0.05747 -0.05764 3.10774 D25 0.37801 -0.00007 0.00000 -0.00779 -0.00792 0.37009 D26 0.37678 0.00507 0.00000 0.09136 0.09134 0.46812 D27 3.11781 0.00371 0.00000 0.05747 0.05764 -3.10774 D28 -3.11904 0.00143 0.00000 0.04167 0.04162 -3.07742 D29 -0.37801 0.00007 0.00000 0.00779 0.00792 -0.37009 D30 1.36626 -0.00972 0.00000 -0.11057 -0.11059 1.25567 D31 -1.42110 -0.00608 0.00000 -0.06089 -0.06087 -1.48197 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10189 0.00044 0.00000 0.00207 0.00297 -2.09892 D34 2.14231 0.00059 0.00000 0.01130 0.01228 2.15459 D35 -2.14231 -0.00059 0.00000 -0.01130 -0.01228 -2.15459 D36 2.03898 -0.00016 0.00000 -0.00923 -0.00930 2.02968 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10189 -0.00044 0.00000 -0.00207 -0.00297 2.09892 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03898 0.00016 0.00000 0.00923 0.00930 -2.02968 D41 -1.36626 0.00972 0.00000 0.11057 0.11059 -1.25567 D42 1.42110 0.00608 0.00000 0.06089 0.06087 1.48197 Item Value Threshold Converged? Maximum Force 0.009718 0.000450 NO RMS Force 0.003715 0.000300 NO Maximum Displacement 0.185811 0.001800 NO RMS Displacement 0.059500 0.001200 NO Predicted change in Energy=-7.757632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732668 2.322640 1.369544 2 6 0 1.429380 1.282940 0.788280 3 6 0 0.891948 0.611250 -0.290724 4 6 0 -0.692684 -0.495509 0.698090 5 6 0 -0.510316 -0.071808 1.998655 6 6 0 -0.851964 1.215880 2.358358 7 1 0 1.124367 2.833400 2.228094 8 1 0 2.167555 0.771831 1.385944 9 1 0 0.219062 -0.589060 2.601808 10 1 0 -1.619388 1.727539 1.807423 11 1 0 -0.686874 1.568369 3.358312 12 1 0 0.035860 2.883620 0.774544 13 1 0 1.408442 -0.218846 -0.732977 14 1 0 0.199781 1.122373 -0.934092 15 1 0 -1.455468 -0.033707 0.098787 16 1 0 -0.402800 -1.483876 0.397242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379946 0.000000 3 C 2.389710 1.379946 0.000000 4 C 3.228690 2.770229 2.171112 0.000000 5 C 2.770229 2.657587 2.770229 1.379946 0.000000 6 C 2.171112 2.770229 3.228690 2.389710 1.379946 7 H 1.073039 2.137761 3.366959 4.089526 3.341417 8 H 2.112859 1.078580 2.112859 3.203164 2.873697 9 H 3.203164 2.873697 3.203164 2.112859 1.078580 10 H 2.465371 3.245198 3.457620 2.651668 2.122325 11 H 2.557191 3.341417 4.089526 3.366959 2.137761 12 H 1.074367 2.122325 2.651668 3.457620 3.245198 13 H 3.366959 2.137761 1.073039 2.557191 3.341417 14 H 2.651668 2.122325 1.074367 2.465371 3.245198 15 H 3.457620 3.245198 2.465371 1.074367 2.122325 16 H 4.089526 3.341417 2.557191 1.073039 2.137761 6 7 8 9 10 6 C 0.000000 7 H 2.557191 0.000000 8 H 3.203164 2.459171 0.000000 9 H 2.112859 3.559842 2.669639 0.000000 10 H 1.074367 2.987991 3.928353 3.062283 0.000000 11 H 1.073039 2.481591 3.559842 2.459171 1.816639 12 H 2.465371 1.816639 3.062283 3.928353 2.267865 13 H 4.089526 4.262023 2.459171 3.559842 4.405656 14 H 3.457620 3.712397 3.062283 3.928353 3.345371 15 H 2.651668 4.405656 3.928353 3.062283 2.459328 16 H 3.366959 4.931849 3.559842 2.459171 3.712397 11 12 13 14 15 11 H 0.000000 12 H 2.987991 0.000000 13 H 4.931849 3.712397 0.000000 14 H 4.405656 2.459328 1.816639 0.000000 15 H 3.712397 3.345371 2.987991 2.267865 0.000000 16 H 4.262023 4.405656 2.481591 2.987991 1.816639 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 -1.194855 1.085556 -0.193804 2 6 0 0.000000 1.328794 0.452267 3 6 0 1.194855 1.085556 -0.193804 4 6 0 1.194855 -1.085556 -0.193804 5 6 0 0.000000 -1.328794 0.452267 6 6 0 -1.194855 -1.085556 -0.193804 7 1 0 -2.131012 1.240795 0.307120 8 1 0 0.000000 1.334820 1.530831 9 1 0 0.000000 -1.334820 1.530831 10 1 0 -1.229664 -1.133932 -1.266516 11 1 0 -2.131012 -1.240795 0.307120 12 1 0 -1.229664 1.133932 -1.266516 13 1 0 2.131012 1.240795 0.307120 14 1 0 1.229664 1.133932 -1.266516 15 1 0 1.229664 -1.133932 -1.266516 16 1 0 2.131012 -1.240795 0.307120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5445226 3.8229040 2.4431697 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9278094556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.597952971 A.U. after 10 cycles Convg = 0.9016D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205088 -0.004867858 0.005670030 2 6 -0.001233781 0.008500681 -0.008880792 3 6 0.000263677 -0.005497367 0.005059326 4 6 0.007437064 -0.000487237 0.000583116 5 6 -0.012149057 0.000877093 -0.002069635 6 6 0.007378475 0.000142271 0.001193820 7 1 0.000825704 0.000312576 -0.000561828 8 1 0.002610768 0.004307913 -0.004190092 9 1 -0.006162126 -0.001819365 0.001284214 10 1 -0.001484616 -0.001207655 0.001689693 11 1 -0.000660135 -0.000725183 0.000365339 12 1 0.002119132 0.001309321 -0.000559053 13 1 0.000796174 0.000629856 -0.000254026 14 1 0.002173522 0.000724917 -0.001126000 15 1 -0.001430225 -0.001792059 0.001122747 16 1 -0.000689665 -0.000407903 0.000673141 ------------------------------------------------------------------- Cartesian Forces: Max 0.012149057 RMS 0.003666194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005510295 RMS 0.002382799 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00597 0.01510 0.01674 0.02029 0.02553 Eigenvalues --- 0.04060 0.04112 0.05138 0.05440 0.05992 Eigenvalues --- 0.06286 0.06435 0.06731 0.06776 0.06937 Eigenvalues --- 0.07996 0.08076 0.08117 0.08150 0.08588 Eigenvalues --- 0.09291 0.09481 0.14717 0.14733 0.15147 Eigenvalues --- 0.16257 0.18669 0.32193 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34496 0.34595 0.38450 0.40382 0.41025 Eigenvalues --- 0.42377 0.559741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21886 0.21886 0.21631 0.21631 0.21631 D19 D37 D16 D38 D12 1 0.21631 0.21376 0.21376 0.20952 0.20952 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8558 Tangent TS vect // Eig F Eigenval 1 R1 0.05384 0.00046 0.00000 0.04112 2 R2 0.00409 0.00000 0.00000 0.01510 3 R3 0.00302 0.00000 -0.00918 0.01674 4 R4 -0.05384 -0.00046 0.00000 0.02029 5 R5 0.00000 0.00000 0.00426 0.02553 6 R6 0.57967 0.39735 0.00000 0.04060 7 R7 -0.00409 0.00000 0.00000 0.00597 8 R8 -0.00302 0.00000 0.00000 0.05138 9 R9 -0.05384 -0.00046 0.00000 0.05440 10 R10 -0.00302 0.00000 0.00000 0.05992 11 R11 -0.00409 0.00000 0.00000 0.06286 12 R12 0.05384 0.00046 0.00029 0.06435 13 R13 0.00000 0.00000 0.00000 0.06731 14 R14 0.00302 0.00000 0.00000 0.06776 15 R15 0.00409 0.00000 -0.00084 0.06937 16 R16 -0.57967 -0.39735 0.00000 0.07996 17 A1 -0.03528 0.03622 0.00000 0.08076 18 A2 -0.01116 -0.05518 0.00000 0.08117 19 A3 -0.01830 -0.04102 -0.00002 0.08150 20 A4 0.00000 0.00000 0.00000 0.08588 21 A5 -0.00830 0.01581 0.00000 0.09291 22 A6 0.00830 -0.01581 0.00166 0.09481 23 A7 -0.10921 -0.07737 0.00000 0.14717 24 A8 0.03528 -0.03622 0.00000 0.14733 25 A9 0.01116 0.05518 0.00000 0.15147 26 A10 -0.03970 -0.10814 -0.00422 0.16257 27 A11 -0.00244 0.05143 0.00000 0.18669 28 A12 0.01830 0.04102 0.00550 0.32193 29 A13 -0.10921 -0.07737 0.00000 0.34436 30 A14 -0.00244 0.05143 0.00000 0.34436 31 A15 -0.03970 -0.10814 0.00000 0.34436 32 A16 0.01116 0.05518 -0.00060 0.34438 33 A17 0.03528 -0.03622 0.00000 0.34441 34 A18 0.01830 0.04102 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00830 -0.01581 -0.00061 0.34496 37 A21 -0.00830 0.01581 0.00000 0.34595 38 A22 -0.01116 -0.05518 0.00000 0.38450 39 A23 -0.03528 0.03622 0.00000 0.40382 40 A24 -0.01830 -0.04102 0.00746 0.41025 41 A25 0.10921 0.07737 0.00000 0.42377 42 A26 0.03970 0.10814 0.01701 0.55974 43 A27 0.00244 -0.05143 0.000001000.00000 44 A28 0.10921 0.07737 0.000001000.00000 45 A29 0.00244 -0.05143 0.000001000.00000 46 A30 0.03970 0.10814 0.000001000.00000 47 D1 0.16899 0.23906 0.000001000.00000 48 D2 0.16710 0.24266 0.000001000.00000 49 D3 -0.00463 0.07189 0.000001000.00000 50 D4 -0.00651 0.07548 0.000001000.00000 51 D5 0.05999 0.04250 0.000001000.00000 52 D6 0.16899 0.23906 0.000001000.00000 53 D7 -0.00463 0.07189 0.000001000.00000 54 D8 0.05811 0.04609 0.000001000.00000 55 D9 0.16710 0.24266 0.000001000.00000 56 D10 -0.00651 0.07548 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00620 0.05662 0.000001000.00000 59 D13 0.00711 0.09466 0.000001000.00000 60 D14 -0.00711 -0.09466 0.000001000.00000 61 D15 -0.01331 -0.03804 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00620 -0.05662 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01331 0.03804 0.000001000.00000 66 D20 -0.05999 -0.04250 0.000001000.00000 67 D21 -0.05811 -0.04609 0.000001000.00000 68 D22 0.00463 -0.07189 0.000001000.00000 69 D23 0.00651 -0.07548 0.000001000.00000 70 D24 -0.16899 -0.23906 0.000001000.00000 71 D25 -0.16710 -0.24266 0.000001000.00000 72 D26 0.00463 -0.07189 0.000001000.00000 73 D27 -0.16899 -0.23906 0.000001000.00000 74 D28 0.00651 -0.07548 0.000001000.00000 75 D29 -0.16710 -0.24266 0.000001000.00000 76 D30 0.05999 0.04250 0.000001000.00000 77 D31 0.05811 0.04609 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00620 0.05662 0.000001000.00000 80 D34 0.00711 0.09466 0.000001000.00000 81 D35 -0.00711 -0.09466 0.000001000.00000 82 D36 -0.01331 -0.03804 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00620 -0.05662 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01331 0.03804 0.000001000.00000 87 D41 -0.05999 -0.04250 0.000001000.00000 88 D42 -0.05811 -0.04609 0.000001000.00000 RFO step: Lambda0=4.112238313D-02 Lambda=-5.29750006D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04361667 RMS(Int)= 0.00166937 Iteration 2 RMS(Cart)= 0.00234579 RMS(Int)= 0.00055875 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00055875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055875 ClnCor: largest displacement from symmetrization is 1.59D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60772 -0.00118 0.00000 0.00774 0.00774 2.61546 R2 2.02775 0.00000 0.00000 0.00071 0.00071 2.02846 R3 2.03026 -0.00038 0.00000 -0.00121 -0.00121 2.02905 R4 2.60772 -0.00118 0.00000 0.00774 0.00774 2.61546 R5 2.03822 -0.00258 0.00000 0.00041 0.00041 2.03864 R6 4.10281 0.00532 0.00000 -0.13759 -0.13759 3.96522 R7 2.02775 0.00000 0.00000 0.00071 0.00071 2.02846 R8 2.03026 -0.00038 0.00000 -0.00121 -0.00121 2.02905 R9 2.60772 -0.00118 0.00000 0.00774 0.00774 2.61546 R10 2.03026 -0.00038 0.00000 -0.00121 -0.00121 2.02905 R11 2.02775 0.00000 0.00000 0.00071 0.00071 2.02846 R12 2.60772 -0.00118 0.00000 0.00774 0.00774 2.61546 R13 2.03822 -0.00258 0.00000 0.00041 0.00041 2.03864 R14 2.03026 -0.00038 0.00000 -0.00121 -0.00121 2.02905 R15 2.02775 0.00000 0.00000 0.00071 0.00071 2.02846 R16 4.10281 0.00532 0.00000 -0.13759 -0.13759 3.96522 A1 2.10756 -0.00079 0.00000 -0.00922 -0.01091 2.09665 A2 2.08011 -0.00032 0.00000 -0.01004 -0.01065 2.06946 A3 2.01676 0.00002 0.00000 -0.01162 -0.01224 2.00452 A4 2.09378 0.00494 0.00000 -0.00230 -0.00282 2.09095 A5 2.05914 -0.00264 0.00000 -0.00343 -0.00337 2.05577 A6 2.05914 -0.00264 0.00000 -0.00343 -0.00337 2.05577 A7 1.74799 0.00194 0.00000 0.05032 0.04940 1.79739 A8 2.10756 -0.00079 0.00000 -0.00922 -0.01091 2.09665 A9 2.08011 -0.00032 0.00000 -0.01004 -0.01065 2.06946 A10 1.71598 0.00272 0.00000 0.02660 0.02696 1.74294 A11 1.61584 -0.00219 0.00000 -0.00548 -0.00501 1.61083 A12 2.01676 0.00002 0.00000 -0.01162 -0.01224 2.00452 A13 1.74799 0.00194 0.00000 0.05032 0.04940 1.79739 A14 1.61584 -0.00219 0.00000 -0.00548 -0.00501 1.61083 A15 1.71598 0.00272 0.00000 0.02660 0.02696 1.74294 A16 2.08011 -0.00032 0.00000 -0.01004 -0.01065 2.06946 A17 2.10756 -0.00079 0.00000 -0.00922 -0.01091 2.09665 A18 2.01676 0.00002 0.00000 -0.01162 -0.01224 2.00452 A19 2.09378 0.00494 0.00000 -0.00230 -0.00282 2.09095 A20 2.05914 -0.00264 0.00000 -0.00343 -0.00337 2.05577 A21 2.05914 -0.00264 0.00000 -0.00343 -0.00337 2.05577 A22 2.08011 -0.00032 0.00000 -0.01004 -0.01065 2.06946 A23 2.10756 -0.00079 0.00000 -0.00922 -0.01091 2.09665 A24 2.01676 0.00002 0.00000 -0.01162 -0.01224 2.00452 A25 1.74799 0.00194 0.00000 0.05032 0.04940 1.79739 A26 1.71598 0.00272 0.00000 0.02660 0.02696 1.74294 A27 1.61584 -0.00219 0.00000 -0.00548 -0.00501 1.61083 A28 1.74799 0.00194 0.00000 0.05032 0.04940 1.79739 A29 1.61584 -0.00219 0.00000 -0.00548 -0.00501 1.61083 A30 1.71598 0.00272 0.00000 0.02660 0.02696 1.74294 D1 3.10774 -0.00117 0.00000 -0.03083 -0.03142 3.07631 D2 0.37009 0.00039 0.00000 -0.00528 -0.00567 0.36442 D3 -0.46812 -0.00400 0.00000 -0.11438 -0.11413 -0.58225 D4 3.07742 -0.00244 0.00000 -0.08884 -0.08838 2.98904 D5 -1.25567 0.00551 0.00000 0.09369 0.09394 -1.16173 D6 -3.10774 0.00117 0.00000 0.03083 0.03142 -3.07631 D7 0.46812 0.00400 0.00000 0.11438 0.11413 0.58225 D8 1.48197 0.00395 0.00000 0.06814 0.06819 1.55016 D9 -0.37009 -0.00039 0.00000 0.00528 0.00567 -0.36442 D10 -3.07742 0.00244 0.00000 0.08884 0.08838 -2.98904 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09892 -0.00054 0.00000 -0.00372 -0.00403 2.09489 D13 -2.15459 -0.00059 0.00000 -0.01330 -0.01413 -2.16872 D14 2.15459 0.00059 0.00000 0.01330 0.01413 2.16872 D15 -2.02968 0.00005 0.00000 0.00959 0.01011 -2.01957 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09892 0.00054 0.00000 0.00372 0.00403 -2.09489 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02968 -0.00005 0.00000 -0.00959 -0.01011 2.01957 D20 1.25567 -0.00551 0.00000 -0.09369 -0.09394 1.16173 D21 -1.48197 -0.00395 0.00000 -0.06814 -0.06819 -1.55016 D22 -0.46812 -0.00400 0.00000 -0.11438 -0.11413 -0.58225 D23 3.07742 -0.00244 0.00000 -0.08884 -0.08838 2.98904 D24 3.10774 -0.00117 0.00000 -0.03083 -0.03142 3.07631 D25 0.37009 0.00039 0.00000 -0.00528 -0.00567 0.36442 D26 0.46812 0.00400 0.00000 0.11438 0.11413 0.58225 D27 -3.10774 0.00117 0.00000 0.03083 0.03142 -3.07631 D28 -3.07742 0.00244 0.00000 0.08884 0.08838 -2.98904 D29 -0.37009 -0.00039 0.00000 0.00528 0.00567 -0.36442 D30 1.25567 -0.00551 0.00000 -0.09369 -0.09394 1.16173 D31 -1.48197 -0.00395 0.00000 -0.06814 -0.06819 -1.55016 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09892 0.00054 0.00000 0.00372 0.00403 -2.09489 D34 2.15459 0.00059 0.00000 0.01330 0.01413 2.16872 D35 -2.15459 -0.00059 0.00000 -0.01330 -0.01413 -2.16872 D36 2.02968 -0.00005 0.00000 -0.00959 -0.01011 2.01957 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09892 -0.00054 0.00000 -0.00372 -0.00403 2.09489 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02968 0.00005 0.00000 0.00959 0.01011 -2.01957 D41 -1.25567 0.00551 0.00000 0.09369 0.09394 -1.16173 D42 1.48197 0.00395 0.00000 0.06814 0.06819 1.55016 Item Value Threshold Converged? Maximum Force 0.005510 0.000450 NO RMS Force 0.002383 0.000300 NO Maximum Displacement 0.193888 0.001800 NO RMS Displacement 0.043428 0.001200 NO Predicted change in Energy=-3.158448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710224 2.302911 1.391425 2 6 0 1.439153 1.308057 0.763327 3 6 0 0.869847 0.587841 -0.272413 4 6 0 -0.661645 -0.481803 0.683241 5 6 0 -0.546235 -0.078603 2.002214 6 6 0 -0.821267 1.233267 2.347080 7 1 0 1.124007 2.823810 2.233842 8 1 0 2.238772 0.843527 1.318873 9 1 0 0.116461 -0.638764 2.643200 10 1 0 -1.585049 1.757591 1.804300 11 1 0 -0.675893 1.566701 3.356984 12 1 0 0.009175 2.871050 0.809500 13 1 0 1.407701 -0.224354 -0.723268 14 1 0 0.175370 1.085364 -0.922845 15 1 0 -1.418855 -0.028095 0.071955 16 1 0 -0.392198 -1.481463 0.399873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384044 0.000000 3 C 2.394849 1.384044 0.000000 4 C 3.184051 2.761044 2.098304 0.000000 5 C 2.761044 2.720190 2.761044 1.384044 0.000000 6 C 2.098304 2.761044 3.184051 2.394849 1.384044 7 H 1.073414 2.135237 3.368304 4.064480 3.356690 8 H 2.114597 1.078800 2.114597 3.251607 3.012232 9 H 3.251607 3.012232 3.251607 2.114597 1.078800 10 H 2.395020 3.229784 3.421632 2.669145 2.118942 11 H 2.515302 3.356690 4.064480 3.368304 2.135237 12 H 1.073726 2.118942 2.669145 3.421632 3.229784 13 H 3.368304 2.135237 1.073414 2.515302 3.356690 14 H 2.669145 2.118942 1.073726 2.395020 3.229784 15 H 3.421632 3.229784 2.395020 1.073726 2.118942 16 H 4.064480 3.356690 2.515302 1.073414 2.135237 6 7 8 9 10 6 C 0.000000 7 H 2.515302 0.000000 8 H 3.251607 2.449773 0.000000 9 H 2.114597 3.629345 2.907788 0.000000 10 H 1.073726 2.942841 3.961409 3.056372 0.000000 11 H 1.073414 2.466051 3.629345 2.449773 1.809373 12 H 2.395020 1.809373 3.056372 3.961409 2.184255 13 H 4.064480 4.256323 2.449773 3.629345 4.390132 14 H 3.421632 3.726497 3.056372 3.961409 3.314858 15 H 2.669145 4.390132 3.961409 3.056372 2.493454 16 H 3.368304 4.919115 3.629345 2.449773 3.726497 11 12 13 14 15 11 H 0.000000 12 H 2.942841 0.000000 13 H 4.919115 3.726497 0.000000 14 H 4.390132 2.493454 1.809373 0.000000 15 H 3.726497 3.314858 2.942841 2.184255 0.000000 16 H 4.256323 4.390132 2.466051 2.942841 1.809373 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 1.197424 1.049152 0.186056 2 6 0 0.000000 1.360095 -0.434482 3 6 0 -1.197424 1.049152 0.186056 4 6 0 -1.197424 -1.049152 0.186056 5 6 0 0.000000 -1.360095 -0.434482 6 6 0 1.197424 -1.049152 0.186056 7 1 0 2.128162 1.233026 -0.316077 8 1 0 0.000000 1.453894 -1.509197 9 1 0 0.000000 -1.453894 -1.509197 10 1 0 1.246727 -1.092127 1.257788 11 1 0 2.128162 -1.233026 -0.316077 12 1 0 1.246727 1.092127 1.257788 13 1 0 -2.128162 1.233026 -0.316077 14 1 0 -1.246727 1.092127 1.257788 15 1 0 -1.246727 -1.092127 1.257788 16 1 0 -2.128162 -1.233026 -0.316077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5568850 3.8879490 2.4559574 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5500254438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.601269690 A.U. after 12 cycles Convg = 0.2581D-08 -V/T = 2.0015 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 0.003934855 -0.001206721 0.001262715 2 6 -0.002868067 0.002957522 -0.003323739 3 6 0.003901638 -0.000849820 0.001608954 4 6 0.001446790 -0.002564367 0.003140785 5 6 -0.004222843 0.002011302 -0.002478356 6 6 0.001480007 -0.002921267 0.002794545 7 1 0.000997397 0.000475645 -0.000360530 8 1 0.000496602 0.002750422 -0.002787469 9 1 -0.003932338 -0.000342895 -0.000023801 10 1 -0.001572658 -0.000520435 0.000869004 11 1 -0.000658884 -0.000681156 0.000672993 12 1 0.001067896 0.001323815 -0.000778708 13 1 0.001000552 0.000441738 -0.000393424 14 1 0.001112668 0.000842765 -0.001245389 15 1 -0.001527887 -0.001001485 0.000402324 16 1 -0.000655728 -0.000715063 0.000640098 ------------------------------------------------------------------- Cartesian Forces: Max 0.004222843 RMS 0.001940462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006606331 RMS 0.001605420 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00593 0.01418 0.01721 0.02041 0.02638 Eigenvalues --- 0.04013 0.04193 0.05269 0.05358 0.06140 Eigenvalues --- 0.06186 0.06408 0.06587 0.06734 0.07003 Eigenvalues --- 0.07931 0.08188 0.08239 0.08251 0.08574 Eigenvalues --- 0.09727 0.09800 0.14573 0.14612 0.15865 Eigenvalues --- 0.16349 0.19055 0.31978 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34441 Eigenvalues --- 0.34499 0.34595 0.38450 0.40445 0.40808 Eigenvalues --- 0.42226 0.552351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D15 D40 D36 1 0.21795 0.21795 0.21506 0.21506 0.21506 D19 D16 D37 D38 D12 1 0.21506 0.21217 0.21217 0.21007 0.21007 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05343 0.00325 0.00000 0.00593 2 R2 0.00409 0.00000 0.00000 0.01418 3 R3 0.00302 0.00000 -0.00302 0.01721 4 R4 -0.05343 -0.00325 0.00000 0.02041 5 R5 0.00000 0.00000 0.00101 0.02638 6 R6 0.58136 0.00000 0.00000 0.04013 7 R7 -0.00409 0.00000 0.00000 0.04193 8 R8 -0.00302 0.00000 0.00000 0.05269 9 R9 -0.05343 0.00325 0.00000 0.05358 10 R10 -0.00302 0.00000 0.00174 0.06140 11 R11 -0.00409 0.00000 0.00000 0.06186 12 R12 0.05343 -0.00325 0.00000 0.06408 13 R13 0.00000 0.00000 0.00000 0.06587 14 R14 0.00302 0.00000 0.00000 0.06734 15 R15 0.00409 0.00000 0.00198 0.07003 16 R16 -0.58136 0.00000 0.00000 0.07931 17 A1 -0.04220 -0.01155 0.00000 0.08188 18 A2 -0.01473 0.00967 0.00000 0.08239 19 A3 -0.02079 -0.00128 -0.00127 0.08251 20 A4 0.00000 0.00000 0.00000 0.08574 21 A5 -0.00730 0.00527 0.00000 0.09727 22 A6 0.00730 -0.00527 0.00181 0.09800 23 A7 -0.10934 -0.00967 0.00000 0.14573 24 A8 0.04220 0.01155 0.00000 0.14612 25 A9 0.01473 -0.00967 0.00000 0.15865 26 A10 -0.04124 -0.01017 -0.00202 0.16349 27 A11 -0.00229 0.01359 0.00000 0.19055 28 A12 0.02079 0.00128 0.00380 0.31978 29 A13 -0.10934 0.00967 0.00000 0.34436 30 A14 -0.00229 -0.01359 0.00000 0.34436 31 A15 -0.04124 0.01017 0.00000 0.34436 32 A16 0.01473 0.00967 0.00052 0.34440 33 A17 0.04220 -0.01155 0.00000 0.34441 34 A18 0.02079 -0.00128 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00730 0.00527 0.00075 0.34499 37 A21 -0.00730 -0.00527 0.00000 0.34595 38 A22 -0.01473 -0.00967 0.00000 0.38450 39 A23 -0.04220 0.01155 0.00000 0.40445 40 A24 -0.02079 0.00128 0.00561 0.40808 41 A25 0.10934 0.00967 0.00000 0.42226 42 A26 0.04124 0.01017 0.01241 0.55235 43 A27 0.00229 -0.01359 0.000001000.00000 44 A28 0.10934 -0.00967 0.000001000.00000 45 A29 0.00229 0.01359 0.000001000.00000 46 A30 0.04124 -0.01017 0.000001000.00000 47 D1 0.16669 -0.08409 0.000001000.00000 48 D2 0.16492 -0.08282 0.000001000.00000 49 D3 -0.00457 -0.09107 0.000001000.00000 50 D4 -0.00633 -0.08980 0.000001000.00000 51 D5 0.05815 -0.09825 0.000001000.00000 52 D6 0.16669 -0.08409 0.000001000.00000 53 D7 -0.00457 -0.09107 0.000001000.00000 54 D8 0.05639 -0.09698 0.000001000.00000 55 D9 0.16492 -0.08282 0.000001000.00000 56 D10 -0.00633 -0.08980 0.000001000.00000 57 D11 0.00000 0.20219 0.000001000.00000 58 D12 -0.00494 0.21007 0.000001000.00000 59 D13 0.01056 0.20718 0.000001000.00000 60 D14 -0.01056 0.20718 0.000001000.00000 61 D15 -0.01550 0.21506 0.000001000.00000 62 D16 0.00000 0.21217 0.000001000.00000 63 D17 0.00494 0.21007 0.000001000.00000 64 D18 0.00000 0.21795 0.000001000.00000 65 D19 0.01550 0.21506 0.000001000.00000 66 D20 -0.05815 -0.09825 0.000001000.00000 67 D21 -0.05639 -0.09698 0.000001000.00000 68 D22 0.00457 -0.09107 0.000001000.00000 69 D23 0.00633 -0.08980 0.000001000.00000 70 D24 -0.16669 -0.08409 0.000001000.00000 71 D25 -0.16492 -0.08282 0.000001000.00000 72 D26 0.00457 -0.09107 0.000001000.00000 73 D27 -0.16669 -0.08409 0.000001000.00000 74 D28 0.00633 -0.08980 0.000001000.00000 75 D29 -0.16492 -0.08282 0.000001000.00000 76 D30 0.05815 -0.09825 0.000001000.00000 77 D31 0.05639 -0.09698 0.000001000.00000 78 D32 0.00000 0.20219 0.000001000.00000 79 D33 -0.00494 0.21007 0.000001000.00000 80 D34 0.01056 0.20718 0.000001000.00000 81 D35 -0.01056 0.20718 0.000001000.00000 82 D36 -0.01550 0.21506 0.000001000.00000 83 D37 0.00000 0.21217 0.000001000.00000 84 D38 0.00494 0.21007 0.000001000.00000 85 D39 0.00000 0.21795 0.000001000.00000 86 D40 0.01550 0.21506 0.000001000.00000 87 D41 -0.05815 -0.09825 0.000001000.00000 88 D42 -0.05639 -0.09698 0.000001000.00000 RFO step: Lambda0=5.931075062D-03 Lambda=-1.11735434D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01647798 RMS(Int)= 0.00022994 Iteration 2 RMS(Cart)= 0.00025097 RMS(Int)= 0.00012927 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012927 ClnCor: largest displacement from symmetrization is 8.32D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61546 -0.00119 0.00000 0.00187 0.00182 2.61728 R2 2.02846 0.00033 0.00000 0.00131 0.00131 2.02977 R3 2.02905 0.00043 0.00000 0.00169 0.00204 2.03109 R4 2.61546 -0.00119 0.00000 0.00186 0.00182 2.61728 R5 2.03864 -0.00225 0.00000 -0.00100 -0.00100 2.03764 R6 3.96522 0.00661 0.00000 -0.01601 -0.01596 3.94926 R7 2.02846 0.00033 0.00000 0.00131 0.00131 2.02977 R8 2.02905 0.00043 0.00000 0.00169 0.00204 2.03109 R9 2.61546 -0.00119 0.00000 0.00187 0.00182 2.61728 R10 2.02905 0.00043 0.00000 0.00169 0.00204 2.03109 R11 2.02846 0.00033 0.00000 0.00131 0.00131 2.02977 R12 2.61546 -0.00119 0.00000 0.00186 0.00182 2.61728 R13 2.03864 -0.00225 0.00000 -0.00100 -0.00100 2.03764 R14 2.02905 0.00043 0.00000 0.00169 0.00204 2.03109 R15 2.02846 0.00033 0.00000 0.00131 0.00131 2.02977 R16 3.96522 0.00661 0.00000 -0.01601 -0.01596 3.94926 A1 2.09665 -0.00061 0.00000 -0.00851 -0.00878 2.08787 A2 2.06946 -0.00018 0.00000 -0.00469 -0.00521 2.06425 A3 2.00452 -0.00006 0.00000 -0.00733 -0.00736 1.99716 A4 2.09095 0.00384 0.00000 0.00258 0.00264 2.09359 A5 2.05577 -0.00189 0.00000 -0.00057 -0.00062 2.05515 A6 2.05577 -0.00189 0.00000 -0.00058 -0.00062 2.05515 A7 1.79739 0.00019 0.00000 0.01221 0.01211 1.80950 A8 2.09665 -0.00061 0.00000 -0.00849 -0.00878 2.08787 A9 2.06946 -0.00018 0.00000 -0.00471 -0.00521 2.06425 A10 1.74294 0.00187 0.00000 0.01303 0.01311 1.75605 A11 1.61083 -0.00033 0.00000 0.01621 0.01613 1.62696 A12 2.00452 -0.00006 0.00000 -0.00733 -0.00736 1.99716 A13 1.79739 0.00019 0.00000 0.01223 0.01211 1.80950 A14 1.61083 -0.00033 0.00000 0.01619 0.01613 1.62696 A15 1.74294 0.00187 0.00000 0.01305 0.01311 1.75605 A16 2.06946 -0.00018 0.00000 -0.00469 -0.00521 2.06425 A17 2.09665 -0.00061 0.00000 -0.00851 -0.00878 2.08787 A18 2.00452 -0.00006 0.00000 -0.00733 -0.00736 1.99716 A19 2.09095 0.00384 0.00000 0.00258 0.00264 2.09359 A20 2.05577 -0.00189 0.00000 -0.00057 -0.00062 2.05515 A21 2.05577 -0.00189 0.00000 -0.00058 -0.00062 2.05515 A22 2.06946 -0.00018 0.00000 -0.00471 -0.00521 2.06425 A23 2.09665 -0.00061 0.00000 -0.00849 -0.00878 2.08787 A24 2.00452 -0.00006 0.00000 -0.00733 -0.00736 1.99716 A25 1.79739 0.00019 0.00000 0.01223 0.01211 1.80950 A26 1.74294 0.00187 0.00000 0.01305 0.01311 1.75605 A27 1.61083 -0.00033 0.00000 0.01619 0.01613 1.62696 A28 1.79739 0.00019 0.00000 0.01221 0.01211 1.80950 A29 1.61083 -0.00033 0.00000 0.01621 0.01613 1.62696 A30 1.74294 0.00187 0.00000 0.01303 0.01311 1.75605 D1 3.07631 -0.00011 0.00000 -0.00469 -0.00489 3.07143 D2 0.36442 0.00022 0.00000 -0.00815 -0.00827 0.35615 D3 -0.58225 -0.00195 0.00000 -0.05048 -0.05016 -0.63241 D4 2.98904 -0.00162 0.00000 -0.05394 -0.05354 2.93549 D5 -1.16173 0.00229 0.00000 0.02539 0.02558 -1.13615 D6 -3.07631 0.00011 0.00000 0.00452 0.00489 -3.07143 D7 0.58225 0.00195 0.00000 0.05029 0.05016 0.63241 D8 1.55016 0.00195 0.00000 0.02885 0.02897 1.57913 D9 -0.36442 -0.00022 0.00000 0.00798 0.00827 -0.35615 D10 -2.98904 0.00162 0.00000 0.05375 0.05354 -2.93549 D11 0.00000 0.00000 0.00000 0.00021 0.00000 0.00000 D12 2.09489 -0.00025 0.00000 0.00220 0.00176 2.09665 D13 -2.16872 -0.00015 0.00000 -0.00019 -0.00035 -2.16907 D14 2.16872 0.00015 0.00000 0.00062 0.00035 2.16907 D15 -2.01957 -0.00011 0.00000 0.00261 0.00211 -2.01747 D16 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 D17 -2.09489 0.00025 0.00000 -0.00177 -0.00176 -2.09665 D18 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 D19 2.01957 0.00011 0.00000 -0.00217 -0.00211 2.01747 D20 1.16173 -0.00229 0.00000 -0.02559 -0.02558 1.13615 D21 -1.55016 -0.00195 0.00000 -0.02905 -0.02897 -1.57913 D22 -0.58225 -0.00195 0.00000 -0.05048 -0.05016 -0.63241 D23 2.98904 -0.00162 0.00000 -0.05394 -0.05354 2.93549 D24 3.07631 -0.00011 0.00000 -0.00469 -0.00489 3.07143 D25 0.36442 0.00022 0.00000 -0.00815 -0.00827 0.35615 D26 0.58225 0.00195 0.00000 0.05029 0.05016 0.63241 D27 -3.07631 0.00011 0.00000 0.00452 0.00489 -3.07143 D28 -2.98904 0.00162 0.00000 0.05375 0.05354 -2.93549 D29 -0.36442 -0.00022 0.00000 0.00798 0.00827 -0.35615 D30 1.16173 -0.00229 0.00000 -0.02559 -0.02558 1.13615 D31 -1.55016 -0.00195 0.00000 -0.02905 -0.02897 -1.57913 D32 0.00000 0.00000 0.00000 0.00021 0.00000 0.00000 D33 -2.09489 0.00025 0.00000 -0.00177 -0.00176 -2.09665 D34 2.16872 0.00015 0.00000 0.00062 0.00035 2.16907 D35 -2.16872 -0.00015 0.00000 -0.00019 -0.00035 -2.16907 D36 2.01957 0.00011 0.00000 -0.00217 -0.00211 2.01747 D37 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 D38 2.09489 -0.00025 0.00000 0.00220 0.00176 2.09665 D39 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 D40 -2.01957 -0.00011 0.00000 0.00261 0.00211 -2.01747 D41 -1.16173 0.00229 0.00000 0.02539 0.02558 -1.13615 D42 1.55016 0.00195 0.00000 0.02885 0.02897 1.57913 Item Value Threshold Converged? Maximum Force 0.006606 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.077557 0.001800 NO RMS Displacement 0.016475 0.001200 NO Predicted change in Energy=-5.747853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708107 2.301252 1.395447 2 6 0 1.442544 1.318250 0.753145 3 6 0 0.867962 0.583679 -0.270819 4 6 0 -0.657365 -0.481660 0.680989 5 6 0 -0.560812 -0.080959 2.003244 6 6 0 -0.817221 1.235913 2.347255 7 1 0 1.136072 2.823141 2.231020 8 1 0 2.263346 0.872211 1.291663 9 1 0 0.075420 -0.655909 2.656935 10 1 0 -1.594149 1.758060 1.819090 11 1 0 -0.678061 1.556091 3.363043 12 1 0 0.019254 2.884914 0.812323 13 1 0 1.419334 -0.220376 -0.721583 14 1 0 0.186944 1.083160 -0.935609 15 1 0 -1.426458 -0.043693 0.071158 16 1 0 -0.394799 -1.487426 0.410440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385006 0.000000 3 C 2.398344 1.385006 0.000000 4 C 3.181127 2.766677 2.089859 0.000000 5 C 2.766677 2.744808 2.766677 1.385006 0.000000 6 C 2.089859 2.766677 3.181127 2.398344 1.385006 7 H 1.074106 2.131369 3.368423 4.067029 3.371216 8 H 2.114639 1.078271 2.114639 3.276652 3.064433 9 H 3.276652 3.064433 3.276652 2.114639 1.078271 10 H 2.403104 3.248257 3.436405 2.681265 2.117473 11 H 2.519555 3.371216 4.067029 3.368423 2.131369 12 H 1.074808 2.117473 2.681265 3.436405 3.248257 13 H 3.368423 2.131369 1.074106 2.519555 3.371216 14 H 2.681265 2.117473 1.074808 2.403104 3.248257 15 H 3.436405 3.248257 2.403104 1.074808 2.117473 16 H 4.067029 3.371216 2.519555 1.074106 2.131369 6 7 8 9 10 6 C 0.000000 7 H 2.519555 0.000000 8 H 3.276652 2.441161 0.000000 9 H 2.114639 3.661991 2.997689 0.000000 10 H 1.074808 2.959424 3.992890 3.052325 0.000000 11 H 1.074106 2.485552 3.661991 2.441161 1.806599 12 H 2.403104 1.806599 3.052325 3.992890 2.210531 13 H 4.067029 4.249836 2.441161 3.661991 4.410250 14 H 3.436405 3.735762 3.052325 3.992890 3.349052 15 H 2.681265 4.410250 3.992890 3.052325 2.515890 16 H 3.368423 4.923319 3.661991 2.441161 3.735762 11 12 13 14 15 11 H 0.000000 12 H 2.959424 0.000000 13 H 4.923319 3.735762 0.000000 14 H 4.410250 2.515890 1.806599 0.000000 15 H 3.735762 3.349052 2.959424 2.210531 0.000000 16 H 4.249836 4.410250 2.485552 2.959424 1.806599 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 1.199172 1.044929 0.183388 2 6 0 0.000000 1.372404 -0.427341 3 6 0 -1.199172 1.044929 0.183388 4 6 0 -1.199172 -1.044929 0.183388 5 6 0 0.000000 -1.372404 -0.427341 6 6 0 1.199172 -1.044929 0.183388 7 1 0 2.124918 1.242776 -0.324111 8 1 0 0.000000 1.498844 -1.498172 9 1 0 0.000000 -1.498844 -1.498172 10 1 0 1.257945 -1.105265 1.254891 11 1 0 2.124918 -1.242776 -0.324111 12 1 0 1.257945 1.105265 1.254891 13 1 0 -2.124918 1.242776 -0.324111 14 1 0 -1.257945 1.105265 1.254891 15 1 0 -1.257945 -1.105265 1.254891 16 1 0 -2.124918 -1.242776 -0.324111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573523 3.8702651 2.4426304 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2490740459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.601965425 A.U. after 10 cycles Convg = 0.1655D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004785448 0.001213650 -0.000284949 2 6 -0.003293970 0.000945356 -0.001290476 3 6 0.004832401 0.000709161 -0.000774367 4 6 -0.001358680 -0.003614893 0.003088881 5 6 -0.001345905 0.002305949 -0.002506074 6 6 -0.001405633 -0.003110405 0.003578300 7 1 0.000384011 0.000143500 -0.000065958 8 1 -0.000230397 0.001619797 -0.001691776 9 1 -0.002314999 0.000163842 -0.000390980 10 1 0.000343508 0.000379864 -0.000155980 11 1 -0.000175757 -0.000247460 0.000283338 12 1 -0.000408840 -0.000145601 0.000313487 13 1 0.000388190 0.000098601 -0.000109516 14 1 -0.000390074 -0.000347234 0.000117878 15 1 0.000362274 0.000178231 -0.000351589 16 1 -0.000171578 -0.000292359 0.000239780 ------------------------------------------------------------------- Cartesian Forces: Max 0.004832401 RMS 0.001692823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004156054 RMS 0.001123677 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00591 0.01392 0.01586 0.02033 0.02834 Eigenvalues --- 0.03992 0.04242 0.05331 0.05344 0.06091 Eigenvalues --- 0.06150 0.06475 0.06672 0.06795 0.07170 Eigenvalues --- 0.07915 0.08189 0.08235 0.08373 0.08570 Eigenvalues --- 0.09863 0.09937 0.14600 0.14641 0.16035 Eigenvalues --- 0.16369 0.19152 0.31706 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34496 0.34595 0.38473 0.40386 0.40486 Eigenvalues --- 0.42186 0.538511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21775 0.21775 0.21480 0.21480 0.21480 D19 D37 D16 D38 D12 1 0.21480 0.21184 0.21184 0.21029 0.21029 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 0.00317 0.00000 0.00591 2 R2 0.00409 0.00000 0.00000 0.01392 3 R3 0.00302 0.00000 -0.00154 0.01586 4 R4 -0.05325 -0.00317 0.00000 0.02033 5 R5 0.00000 0.00000 -0.00013 0.02834 6 R6 0.58206 0.00000 0.00000 0.03992 7 R7 -0.00409 0.00000 0.00000 0.04242 8 R8 -0.00302 0.00000 0.00000 0.05331 9 R9 -0.05325 0.00317 0.00000 0.05344 10 R10 -0.00302 0.00000 -0.00003 0.06091 11 R11 -0.00409 0.00000 0.00000 0.06150 12 R12 0.05325 -0.00317 0.00000 0.06475 13 R13 0.00000 0.00000 0.00000 0.06672 14 R14 0.00302 0.00000 0.00000 0.06795 15 R15 0.00409 0.00000 0.00020 0.07170 16 R16 -0.58206 0.00000 0.00000 0.07915 17 A1 -0.04493 -0.01124 0.00000 0.08189 18 A2 -0.01741 0.00927 0.00000 0.08235 19 A3 -0.02263 -0.00129 0.00070 0.08373 20 A4 0.00000 0.00000 0.00000 0.08570 21 A5 -0.00696 0.00522 0.00000 0.09863 22 A6 0.00696 -0.00522 -0.00008 0.09937 23 A7 -0.10949 -0.00939 0.00000 0.14600 24 A8 0.04493 0.01124 0.00000 0.14641 25 A9 0.01741 -0.00927 0.00000 0.16035 26 A10 -0.04232 -0.00993 -0.00049 0.16369 27 A11 -0.00212 0.01339 0.00000 0.19152 28 A12 0.02263 0.00129 0.00345 0.31706 29 A13 -0.10949 0.00939 0.00000 0.34436 30 A14 -0.00212 -0.01339 0.00000 0.34436 31 A15 -0.04232 0.00993 0.00000 0.34436 32 A16 0.01741 0.00927 -0.00006 0.34438 33 A17 0.04493 -0.01124 0.00000 0.34441 34 A18 0.02263 -0.00129 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00696 0.00522 0.00016 0.34496 37 A21 -0.00696 -0.00522 0.00000 0.34595 38 A22 -0.01741 -0.00927 0.00000 0.38473 39 A23 -0.04493 0.01124 0.00481 0.40386 40 A24 -0.02263 0.00129 0.00000 0.40486 41 A25 0.10949 0.00939 0.00000 0.42186 42 A26 0.04232 0.00993 -0.00854 0.53851 43 A27 0.00212 -0.01339 0.000001000.00000 44 A28 0.10949 -0.00939 0.000001000.00000 45 A29 0.00212 0.01339 0.000001000.00000 46 A30 0.04232 -0.00993 0.000001000.00000 47 D1 0.16545 -0.08440 0.000001000.00000 48 D2 0.16379 -0.08315 0.000001000.00000 49 D3 -0.00434 -0.09096 0.000001000.00000 50 D4 -0.00600 -0.08971 0.000001000.00000 51 D5 0.05739 -0.09798 0.000001000.00000 52 D6 0.16545 -0.08440 0.000001000.00000 53 D7 -0.00434 -0.09096 0.000001000.00000 54 D8 0.05572 -0.09673 0.000001000.00000 55 D9 0.16379 -0.08315 0.000001000.00000 56 D10 -0.00600 -0.08971 0.000001000.00000 57 D11 0.00000 0.20283 0.000001000.00000 58 D12 -0.00498 0.21029 0.000001000.00000 59 D13 0.01137 0.20734 0.000001000.00000 60 D14 -0.01137 0.20734 0.000001000.00000 61 D15 -0.01635 0.21480 0.000001000.00000 62 D16 0.00000 0.21184 0.000001000.00000 63 D17 0.00498 0.21029 0.000001000.00000 64 D18 0.00000 0.21775 0.000001000.00000 65 D19 0.01635 0.21480 0.000001000.00000 66 D20 -0.05739 -0.09798 0.000001000.00000 67 D21 -0.05572 -0.09673 0.000001000.00000 68 D22 0.00434 -0.09096 0.000001000.00000 69 D23 0.00600 -0.08971 0.000001000.00000 70 D24 -0.16545 -0.08440 0.000001000.00000 71 D25 -0.16379 -0.08315 0.000001000.00000 72 D26 0.00434 -0.09096 0.000001000.00000 73 D27 -0.16545 -0.08440 0.000001000.00000 74 D28 0.00600 -0.08971 0.000001000.00000 75 D29 -0.16379 -0.08315 0.000001000.00000 76 D30 0.05739 -0.09798 0.000001000.00000 77 D31 0.05572 -0.09673 0.000001000.00000 78 D32 0.00000 0.20283 0.000001000.00000 79 D33 -0.00498 0.21029 0.000001000.00000 80 D34 0.01137 0.20734 0.000001000.00000 81 D35 -0.01137 0.20734 0.000001000.00000 82 D36 -0.01635 0.21480 0.000001000.00000 83 D37 0.00000 0.21184 0.000001000.00000 84 D38 0.00498 0.21029 0.000001000.00000 85 D39 0.00000 0.21775 0.000001000.00000 86 D40 0.01635 0.21480 0.000001000.00000 87 D41 -0.05739 -0.09798 0.000001000.00000 88 D42 -0.05572 -0.09673 0.000001000.00000 RFO step: Lambda0=5.906738803D-03 Lambda=-3.84395777D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01250458 RMS(Int)= 0.00012462 Iteration 2 RMS(Cart)= 0.00011952 RMS(Int)= 0.00002536 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002536 ClnCor: largest displacement from symmetrization is 4.28D-05 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61728 -0.00070 0.00000 0.00125 0.00125 2.61853 R2 2.02977 0.00017 0.00000 0.00084 0.00084 2.03061 R3 2.03109 0.00001 0.00000 0.00049 0.00047 2.03156 R4 2.61728 -0.00070 0.00000 0.00125 0.00125 2.61853 R5 2.03764 -0.00169 0.00000 -0.00202 -0.00202 2.03562 R6 3.94926 0.00416 0.00000 -0.00850 -0.00850 3.94076 R7 2.02977 0.00017 0.00000 0.00084 0.00084 2.03061 R8 2.03109 0.00001 0.00000 0.00049 0.00047 2.03156 R9 2.61728 -0.00070 0.00000 0.00125 0.00125 2.61853 R10 2.03109 0.00001 0.00000 0.00049 0.00047 2.03156 R11 2.02977 0.00017 0.00000 0.00084 0.00084 2.03061 R12 2.61728 -0.00070 0.00000 0.00125 0.00125 2.61853 R13 2.03764 -0.00169 0.00000 -0.00202 -0.00202 2.03562 R14 2.03109 0.00001 0.00000 0.00049 0.00047 2.03156 R15 2.02977 0.00017 0.00000 0.00084 0.00084 2.03061 R16 3.94926 0.00416 0.00000 -0.00850 -0.00850 3.94076 A1 2.08787 -0.00025 0.00000 -0.00256 -0.00258 2.08529 A2 2.06425 0.00029 0.00000 0.00143 0.00145 2.06570 A3 1.99716 0.00003 0.00000 -0.00233 -0.00235 1.99481 A4 2.09359 0.00350 0.00000 0.01059 0.01050 2.10409 A5 2.05515 -0.00168 0.00000 -0.00242 -0.00245 2.05271 A6 2.05515 -0.00168 0.00000 -0.00242 -0.00245 2.05271 A7 1.80950 -0.00013 0.00000 0.00433 0.00425 1.81375 A8 2.08787 -0.00025 0.00000 -0.00257 -0.00258 2.08529 A9 2.06425 0.00029 0.00000 0.00143 0.00145 2.06570 A10 1.75605 0.00121 0.00000 0.00643 0.00648 1.76253 A11 1.62696 -0.00123 0.00000 -0.00468 -0.00465 1.62231 A12 1.99716 0.00003 0.00000 -0.00233 -0.00235 1.99481 A13 1.80950 -0.00013 0.00000 0.00433 0.00425 1.81375 A14 1.62696 -0.00123 0.00000 -0.00467 -0.00465 1.62231 A15 1.75605 0.00121 0.00000 0.00643 0.00648 1.76253 A16 2.06425 0.00029 0.00000 0.00143 0.00145 2.06570 A17 2.08787 -0.00025 0.00000 -0.00256 -0.00258 2.08529 A18 1.99716 0.00003 0.00000 -0.00233 -0.00235 1.99481 A19 2.09359 0.00350 0.00000 0.01059 0.01050 2.10409 A20 2.05515 -0.00168 0.00000 -0.00242 -0.00245 2.05271 A21 2.05515 -0.00168 0.00000 -0.00242 -0.00245 2.05271 A22 2.06425 0.00029 0.00000 0.00143 0.00145 2.06570 A23 2.08787 -0.00025 0.00000 -0.00257 -0.00258 2.08529 A24 1.99716 0.00003 0.00000 -0.00233 -0.00235 1.99481 A25 1.80950 -0.00013 0.00000 0.00433 0.00425 1.81375 A26 1.75605 0.00121 0.00000 0.00643 0.00648 1.76253 A27 1.62696 -0.00123 0.00000 -0.00467 -0.00465 1.62231 A28 1.80950 -0.00013 0.00000 0.00433 0.00425 1.81375 A29 1.62696 -0.00123 0.00000 -0.00468 -0.00465 1.62231 A30 1.75605 0.00121 0.00000 0.00643 0.00648 1.76253 D1 3.07143 -0.00031 0.00000 -0.00459 -0.00461 3.06681 D2 0.35615 -0.00023 0.00000 -0.01854 -0.01855 0.33760 D3 -0.63241 -0.00017 0.00000 -0.01194 -0.01195 -0.64437 D4 2.93549 -0.00008 0.00000 -0.02589 -0.02589 2.90960 D5 -1.13615 0.00161 0.00000 0.01442 0.01443 -1.12172 D6 -3.07143 0.00031 0.00000 0.00460 0.00461 -3.06681 D7 0.63241 0.00017 0.00000 0.01195 0.01195 0.64437 D8 1.57913 0.00152 0.00000 0.02837 0.02837 1.60750 D9 -0.35615 0.00023 0.00000 0.01855 0.01855 -0.33760 D10 -2.93549 0.00008 0.00000 0.02590 0.02589 -2.90960 D11 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D12 2.09665 -0.00011 0.00000 0.00092 0.00093 2.09757 D13 -2.16907 -0.00018 0.00000 -0.00160 -0.00161 -2.17069 D14 2.16907 0.00018 0.00000 0.00158 0.00161 2.17069 D15 -2.01747 0.00007 0.00000 0.00251 0.00254 -2.01492 D16 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D17 -2.09665 0.00011 0.00000 -0.00094 -0.00093 -2.09757 D18 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D19 2.01747 -0.00007 0.00000 -0.00253 -0.00254 2.01492 D20 1.13615 -0.00161 0.00000 -0.01441 -0.01443 1.12172 D21 -1.57913 -0.00152 0.00000 -0.02836 -0.02837 -1.60750 D22 -0.63241 -0.00017 0.00000 -0.01194 -0.01195 -0.64437 D23 2.93549 -0.00008 0.00000 -0.02589 -0.02589 2.90960 D24 3.07143 -0.00031 0.00000 -0.00459 -0.00461 3.06681 D25 0.35615 -0.00023 0.00000 -0.01854 -0.01855 0.33760 D26 0.63241 0.00017 0.00000 0.01195 0.01195 0.64437 D27 -3.07143 0.00031 0.00000 0.00460 0.00461 -3.06681 D28 -2.93549 0.00008 0.00000 0.02590 0.02589 -2.90960 D29 -0.35615 0.00023 0.00000 0.01855 0.01855 -0.33760 D30 1.13615 -0.00161 0.00000 -0.01441 -0.01443 1.12172 D31 -1.57913 -0.00152 0.00000 -0.02836 -0.02837 -1.60750 D32 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D33 -2.09665 0.00011 0.00000 -0.00094 -0.00093 -2.09757 D34 2.16907 0.00018 0.00000 0.00158 0.00161 2.17069 D35 -2.16907 -0.00018 0.00000 -0.00160 -0.00161 -2.17069 D36 2.01747 -0.00007 0.00000 -0.00253 -0.00254 2.01492 D37 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D38 2.09665 -0.00011 0.00000 0.00092 0.00093 2.09757 D39 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D40 -2.01747 0.00007 0.00000 0.00251 0.00254 -2.01492 D41 -1.13615 0.00161 0.00000 0.01442 0.01443 -1.12172 D42 1.57913 0.00152 0.00000 0.02837 0.02837 1.60750 Item Value Threshold Converged? Maximum Force 0.004156 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.059905 0.001800 NO RMS Displacement 0.012497 0.001200 NO Predicted change in Energy=-1.944762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707338 2.302304 1.400330 2 6 0 1.439531 1.324066 0.746862 3 6 0 0.867753 0.578720 -0.271768 4 6 0 -0.654292 -0.484327 0.677992 5 6 0 -0.569119 -0.078842 2.000264 6 6 0 -0.814707 1.239258 2.350090 7 1 0 1.144381 2.822190 2.233020 8 1 0 2.277319 0.894372 1.270161 9 1 0 0.043719 -0.665648 2.663932 10 1 0 -1.588606 1.770829 1.826395 11 1 0 -0.676566 1.550380 3.369295 12 1 0 0.014247 2.890314 0.826211 13 1 0 1.427664 -0.221549 -0.719797 14 1 0 0.183783 1.068724 -0.940966 15 1 0 -1.419070 -0.050762 0.059218 16 1 0 -0.393284 -1.493359 0.416478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385668 0.000000 3 C 2.406738 1.385668 0.000000 4 C 3.184513 2.767511 2.085362 0.000000 5 C 2.767511 2.752061 2.767511 1.385668 0.000000 6 C 2.085362 2.767511 3.184513 2.406738 1.385668 7 H 1.074551 2.130764 3.373966 4.072639 3.377313 8 H 2.112831 1.077204 2.112831 3.293299 3.095546 9 H 3.293299 3.095546 3.293299 2.112831 1.077204 10 H 2.394861 3.245705 3.443416 2.697684 2.119166 11 H 2.521390 3.377313 4.072639 3.373966 2.130764 12 H 1.075056 2.119166 2.697684 3.443416 3.245705 13 H 3.373966 2.130764 1.074551 2.521390 3.377313 14 H 2.697684 2.119166 1.075056 2.394861 3.245705 15 H 3.443416 3.245705 2.394861 1.075056 2.119166 16 H 4.072639 3.377313 2.521390 1.074551 2.130764 6 7 8 9 10 6 C 0.000000 7 H 2.521390 0.000000 8 H 3.293299 2.434569 0.000000 9 H 2.112831 3.682683 3.060266 0.000000 10 H 1.075056 2.956337 4.002868 3.049979 0.000000 11 H 1.074551 2.494889 3.682683 2.434569 1.805812 12 H 2.394861 1.805812 3.049979 4.002868 2.196077 13 H 4.072639 4.250144 2.434569 3.682683 4.421600 14 H 3.443416 3.751210 3.049979 4.002868 3.360447 15 H 2.697684 4.421600 4.002868 3.049979 2.543590 16 H 3.373966 4.928305 3.682683 2.434569 3.751210 11 12 13 14 15 11 H 0.000000 12 H 2.956337 0.000000 13 H 4.928305 3.751210 0.000000 14 H 4.421600 2.543590 1.805812 0.000000 15 H 3.751210 3.360447 2.956337 2.196077 0.000000 16 H 4.250144 4.421600 2.494889 2.956337 1.805812 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 1.203369 1.042681 0.180621 2 6 0 0.000000 1.376031 -0.420093 3 6 0 -1.203369 1.042681 0.180621 4 6 0 -1.203369 -1.042681 0.180621 5 6 0 0.000000 -1.376031 -0.420093 6 6 0 1.203369 -1.042681 0.180621 7 1 0 2.125072 1.247445 -0.332405 8 1 0 0.000000 1.530133 -1.486217 9 1 0 0.000000 -1.530133 -1.486217 10 1 0 1.271795 -1.098038 1.252068 11 1 0 2.125072 -1.247445 -0.332405 12 1 0 1.271795 1.098038 1.252068 13 1 0 -2.125072 1.247445 -0.332405 14 1 0 -1.271795 1.098038 1.252068 15 1 0 -1.271795 -1.098038 1.252068 16 1 0 -2.125072 -1.247445 -0.332405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5428505 3.8728243 2.4330406 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0792229253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602223104 A.U. after 9 cycles Convg = 0.7377D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004492059 0.001161399 -0.001671883 2 6 -0.002113926 0.001188677 -0.001428080 3 6 0.004408180 0.002062635 -0.000797568 4 6 -0.002353507 -0.002659950 0.003421740 5 6 -0.001695652 0.001480814 -0.001689084 6 6 -0.002269628 -0.003561185 0.002547426 7 1 0.000299462 -0.000080987 -0.000257722 8 1 -0.000288910 0.000584611 -0.000630329 9 1 -0.000835183 0.000203076 -0.000289453 10 1 0.000534577 0.000172483 -0.000249816 11 1 -0.000130667 -0.000381404 0.000010680 12 1 -0.000329408 -0.000430952 0.000289313 13 1 0.000265201 0.000287132 0.000099401 14 1 -0.000340828 -0.000308250 0.000408350 15 1 0.000523157 0.000295186 -0.000130779 16 1 -0.000164928 -0.000013285 0.000367803 ------------------------------------------------------------------- Cartesian Forces: Max 0.004492059 RMS 0.001560850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004378739 RMS 0.000889936 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00591 0.01383 0.01601 0.02017 0.03050 Eigenvalues --- 0.03984 0.04207 0.05324 0.05338 0.06083 Eigenvalues --- 0.06156 0.06473 0.06701 0.06794 0.07159 Eigenvalues --- 0.07894 0.08201 0.08258 0.08402 0.08612 Eigenvalues --- 0.09909 0.10007 0.14703 0.14741 0.16088 Eigenvalues --- 0.16576 0.19249 0.31360 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34502 0.34595 0.38472 0.40088 0.40527 Eigenvalues --- 0.42177 0.523951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.21762 0.21762 0.21461 0.21461 0.21461 D36 D16 D37 D12 D38 1 0.21461 0.21161 0.21161 0.21028 0.21028 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.00310 0.00000 0.00591 2 R2 0.00409 0.00000 0.00000 0.01383 3 R3 0.00303 0.00000 -0.00156 0.01601 4 R4 -0.05312 -0.00310 0.00000 0.02017 5 R5 0.00000 0.00000 -0.00033 0.03050 6 R6 0.58272 0.00000 0.00000 0.03984 7 R7 -0.00409 0.00000 0.00000 0.04207 8 R8 -0.00303 0.00000 0.00000 0.05324 9 R9 -0.05312 0.00310 0.00000 0.05338 10 R10 -0.00303 0.00000 0.00044 0.06083 11 R11 -0.00409 0.00000 0.00000 0.06156 12 R12 0.05312 -0.00310 0.00000 0.06473 13 R13 0.00000 0.00000 0.00000 0.06701 14 R14 0.00303 0.00000 0.00000 0.06794 15 R15 0.00409 0.00000 -0.00011 0.07159 16 R16 -0.58272 0.00000 0.00000 0.07894 17 A1 -0.04582 -0.01110 0.00000 0.08201 18 A2 -0.01750 0.00926 0.00000 0.08258 19 A3 -0.02275 -0.00125 0.00038 0.08402 20 A4 0.00000 0.00000 0.00000 0.08612 21 A5 -0.00670 0.00501 0.00000 0.09909 22 A6 0.00670 -0.00501 0.00079 0.10007 23 A7 -0.10961 -0.00906 0.00000 0.14703 24 A8 0.04582 0.01110 0.00000 0.14741 25 A9 0.01750 -0.00926 0.00000 0.16088 26 A10 -0.04296 -0.00990 -0.00243 0.16576 27 A11 -0.00143 0.01336 0.00000 0.19249 28 A12 0.02275 0.00125 0.00247 0.31360 29 A13 -0.10961 0.00906 0.00000 0.34436 30 A14 -0.00143 -0.01336 0.00000 0.34436 31 A15 -0.04296 0.00990 0.00000 0.34436 32 A16 0.01750 0.00926 -0.00017 0.34439 33 A17 0.04582 -0.01110 0.00000 0.34441 34 A18 0.02275 -0.00125 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00670 0.00501 -0.00031 0.34502 37 A21 -0.00670 -0.00501 0.00000 0.34595 38 A22 -0.01750 -0.00926 0.00000 0.38472 39 A23 -0.04582 0.01110 -0.00173 0.40088 40 A24 -0.02275 0.00125 0.00000 0.40527 41 A25 0.10961 0.00906 0.00000 0.42177 42 A26 0.04296 0.00990 -0.00715 0.52395 43 A27 0.00143 -0.01336 0.000001000.00000 44 A28 0.10961 -0.00906 0.000001000.00000 45 A29 0.00143 0.01336 0.000001000.00000 46 A30 0.04296 -0.00990 0.000001000.00000 47 D1 0.16485 -0.08474 0.000001000.00000 48 D2 0.16332 -0.08359 0.000001000.00000 49 D3 -0.00472 -0.09089 0.000001000.00000 50 D4 -0.00625 -0.08974 0.000001000.00000 51 D5 0.05637 -0.09806 0.000001000.00000 52 D6 0.16485 -0.08474 0.000001000.00000 53 D7 -0.00472 -0.09089 0.000001000.00000 54 D8 0.05484 -0.09691 0.000001000.00000 55 D9 0.16332 -0.08359 0.000001000.00000 56 D10 -0.00625 -0.08974 0.000001000.00000 57 D11 0.00000 0.20295 0.000001000.00000 58 D12 -0.00442 0.21028 0.000001000.00000 59 D13 0.01224 0.20728 0.000001000.00000 60 D14 -0.01224 0.20728 0.000001000.00000 61 D15 -0.01666 0.21461 0.000001000.00000 62 D16 0.00000 0.21161 0.000001000.00000 63 D17 0.00442 0.21028 0.000001000.00000 64 D18 0.00000 0.21762 0.000001000.00000 65 D19 0.01666 0.21461 0.000001000.00000 66 D20 -0.05637 -0.09806 0.000001000.00000 67 D21 -0.05484 -0.09691 0.000001000.00000 68 D22 0.00472 -0.09089 0.000001000.00000 69 D23 0.00625 -0.08974 0.000001000.00000 70 D24 -0.16485 -0.08474 0.000001000.00000 71 D25 -0.16332 -0.08359 0.000001000.00000 72 D26 0.00472 -0.09089 0.000001000.00000 73 D27 -0.16485 -0.08474 0.000001000.00000 74 D28 0.00625 -0.08974 0.000001000.00000 75 D29 -0.16332 -0.08359 0.000001000.00000 76 D30 0.05637 -0.09806 0.000001000.00000 77 D31 0.05484 -0.09691 0.000001000.00000 78 D32 0.00000 0.20295 0.000001000.00000 79 D33 -0.00442 0.21028 0.000001000.00000 80 D34 0.01224 0.20728 0.000001000.00000 81 D35 -0.01224 0.20728 0.000001000.00000 82 D36 -0.01666 0.21461 0.000001000.00000 83 D37 0.00000 0.21161 0.000001000.00000 84 D38 0.00442 0.21028 0.000001000.00000 85 D39 0.00000 0.21762 0.000001000.00000 86 D40 0.01666 0.21461 0.000001000.00000 87 D41 -0.05637 -0.09806 0.000001000.00000 88 D42 -0.05484 -0.09691 0.000001000.00000 RFO step: Lambda0=5.907045040D-03 Lambda=-3.23526406D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01287631 RMS(Int)= 0.00010874 Iteration 2 RMS(Cart)= 0.00010462 RMS(Int)= 0.00001244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001244 ClnCor: largest displacement from symmetrization is 2.47D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61853 -0.00162 0.00000 -0.00293 -0.00294 2.61559 R2 2.03061 -0.00012 0.00000 -0.00042 -0.00042 2.03019 R3 2.03156 -0.00018 0.00000 -0.00058 -0.00048 2.03108 R4 2.61853 -0.00162 0.00000 -0.00293 -0.00294 2.61559 R5 2.03562 -0.00076 0.00000 0.00111 0.00111 2.03673 R6 3.94076 0.00438 0.00000 0.01963 0.01965 3.96041 R7 2.03061 -0.00012 0.00000 -0.00042 -0.00042 2.03019 R8 2.03156 -0.00018 0.00000 -0.00058 -0.00048 2.03108 R9 2.61853 -0.00162 0.00000 -0.00293 -0.00294 2.61559 R10 2.03156 -0.00018 0.00000 -0.00058 -0.00048 2.03108 R11 2.03061 -0.00012 0.00000 -0.00042 -0.00042 2.03019 R12 2.61853 -0.00162 0.00000 -0.00293 -0.00294 2.61559 R13 2.03562 -0.00076 0.00000 0.00111 0.00111 2.03673 R14 2.03156 -0.00018 0.00000 -0.00058 -0.00048 2.03108 R15 2.03061 -0.00012 0.00000 -0.00042 -0.00042 2.03019 R16 3.94076 0.00438 0.00000 0.01963 0.01965 3.96041 A1 2.08529 -0.00027 0.00000 -0.00396 -0.00397 2.08132 A2 2.06570 0.00017 0.00000 0.00276 0.00270 2.06841 A3 1.99481 0.00015 0.00000 -0.00071 -0.00061 1.99420 A4 2.10409 0.00138 0.00000 0.00000 0.00000 2.10409 A5 2.05271 -0.00070 0.00000 0.00306 0.00299 2.05570 A6 2.05271 -0.00070 0.00000 0.00305 0.00299 2.05570 A7 1.81375 0.00013 0.00000 0.00492 0.00491 1.81866 A8 2.08529 -0.00027 0.00000 -0.00395 -0.00397 2.08132 A9 2.06570 0.00017 0.00000 0.00276 0.00270 2.06841 A10 1.76253 0.00072 0.00000 0.00246 0.00246 1.76499 A11 1.62231 -0.00096 0.00000 -0.00399 -0.00403 1.61828 A12 1.99481 0.00015 0.00000 -0.00071 -0.00061 1.99420 A13 1.81375 0.00013 0.00000 0.00493 0.00491 1.81866 A14 1.62231 -0.00096 0.00000 -0.00400 -0.00403 1.61828 A15 1.76253 0.00072 0.00000 0.00247 0.00246 1.76499 A16 2.06570 0.00017 0.00000 0.00276 0.00270 2.06841 A17 2.08529 -0.00027 0.00000 -0.00396 -0.00397 2.08132 A18 1.99481 0.00015 0.00000 -0.00071 -0.00061 1.99420 A19 2.10409 0.00138 0.00000 0.00000 0.00000 2.10409 A20 2.05271 -0.00070 0.00000 0.00306 0.00299 2.05570 A21 2.05271 -0.00070 0.00000 0.00305 0.00299 2.05570 A22 2.06570 0.00017 0.00000 0.00276 0.00270 2.06841 A23 2.08529 -0.00027 0.00000 -0.00395 -0.00397 2.08132 A24 1.99481 0.00015 0.00000 -0.00071 -0.00061 1.99420 A25 1.81375 0.00013 0.00000 0.00493 0.00491 1.81866 A26 1.76253 0.00072 0.00000 0.00247 0.00246 1.76499 A27 1.62231 -0.00096 0.00000 -0.00400 -0.00403 1.61828 A28 1.81375 0.00013 0.00000 0.00492 0.00491 1.81866 A29 1.62231 -0.00096 0.00000 -0.00399 -0.00403 1.61828 A30 1.76253 0.00072 0.00000 0.00246 0.00246 1.76499 D1 3.06681 -0.00019 0.00000 -0.00557 -0.00560 3.06122 D2 0.33760 0.00005 0.00000 -0.02259 -0.02260 0.31499 D3 -0.64437 -0.00005 0.00000 -0.00937 -0.00930 -0.65367 D4 2.90960 0.00019 0.00000 -0.02639 -0.02631 2.88329 D5 -1.12172 0.00105 0.00000 0.01013 0.01018 -1.11154 D6 -3.06681 0.00019 0.00000 0.00552 0.00560 -3.06122 D7 0.64437 0.00005 0.00000 0.00931 0.00930 0.65367 D8 1.60750 0.00081 0.00000 0.02715 0.02719 1.63468 D9 -0.33760 -0.00005 0.00000 0.02254 0.02260 -0.31499 D10 -2.90960 -0.00019 0.00000 0.02633 0.02631 -2.88329 D11 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 D12 2.09757 -0.00010 0.00000 0.00270 0.00255 2.10013 D13 -2.17069 -0.00006 0.00000 0.00138 0.00132 -2.16937 D14 2.17069 0.00006 0.00000 -0.00125 -0.00132 2.16937 D15 -2.01492 -0.00003 0.00000 0.00138 0.00123 -2.01369 D16 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 D17 -2.09757 0.00010 0.00000 -0.00257 -0.00255 -2.10013 D18 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 D19 2.01492 0.00003 0.00000 -0.00125 -0.00123 2.01369 D20 1.12172 -0.00105 0.00000 -0.01019 -0.01018 1.11154 D21 -1.60750 -0.00081 0.00000 -0.02721 -0.02719 -1.63468 D22 -0.64437 -0.00005 0.00000 -0.00937 -0.00930 -0.65367 D23 2.90960 0.00019 0.00000 -0.02639 -0.02631 2.88329 D24 3.06681 -0.00019 0.00000 -0.00557 -0.00560 3.06122 D25 0.33760 0.00005 0.00000 -0.02259 -0.02260 0.31499 D26 0.64437 0.00005 0.00000 0.00931 0.00930 0.65367 D27 -3.06681 0.00019 0.00000 0.00552 0.00560 -3.06122 D28 -2.90960 -0.00019 0.00000 0.02633 0.02631 -2.88329 D29 -0.33760 -0.00005 0.00000 0.02254 0.02260 -0.31499 D30 1.12172 -0.00105 0.00000 -0.01019 -0.01018 1.11154 D31 -1.60750 -0.00081 0.00000 -0.02721 -0.02719 -1.63468 D32 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 D33 -2.09757 0.00010 0.00000 -0.00257 -0.00255 -2.10013 D34 2.17069 0.00006 0.00000 -0.00125 -0.00132 2.16937 D35 -2.17069 -0.00006 0.00000 0.00138 0.00132 -2.16937 D36 2.01492 0.00003 0.00000 -0.00125 -0.00123 2.01369 D37 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 D38 2.09757 -0.00010 0.00000 0.00270 0.00255 2.10013 D39 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 D40 -2.01492 -0.00003 0.00000 0.00138 0.00123 -2.01369 D41 -1.12172 0.00105 0.00000 0.01013 0.01018 -1.11154 D42 1.60750 0.00081 0.00000 0.02715 0.02719 1.63468 Item Value Threshold Converged? Maximum Force 0.004379 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.064281 0.001800 NO RMS Displacement 0.012879 0.001200 NO Predicted change in Energy=-1.633266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711705 2.303647 1.397417 2 6 0 1.445368 1.331638 0.739616 3 6 0 0.871939 0.582000 -0.272801 4 6 0 -0.657694 -0.486346 0.681694 5 6 0 -0.579953 -0.082913 2.003422 6 6 0 -0.817928 1.235301 2.351912 7 1 0 1.152918 2.821489 2.228896 8 1 0 2.301094 0.918142 1.247940 9 1 0 0.009703 -0.682241 2.677773 10 1 0 -1.588751 1.772749 1.830199 11 1 0 -0.679345 1.541776 3.372233 12 1 0 0.015356 2.893110 0.829232 13 1 0 1.435676 -0.216612 -0.718453 14 1 0 0.185430 1.065751 -0.943541 15 1 0 -1.418677 -0.054611 0.057425 16 1 0 -0.396587 -1.496325 0.424884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384112 0.000000 3 C 2.404032 1.384112 0.000000 4 C 3.189290 2.780520 2.095758 0.000000 5 C 2.780520 2.774903 2.780520 1.384112 0.000000 6 C 2.095758 2.780520 3.189290 2.404032 1.384112 7 H 1.074331 2.126767 3.369384 4.076018 3.389577 8 H 2.113794 1.077793 2.113794 3.323799 3.142180 9 H 3.323799 3.142180 3.323799 2.113794 1.077793 10 H 2.400260 3.254202 3.448983 2.699896 2.119236 11 H 2.532857 3.389577 4.076018 3.369384 2.126767 12 H 1.074803 2.119236 2.699896 3.448983 3.254202 13 H 3.369384 2.126767 1.074331 2.532857 3.389577 14 H 2.699896 2.119236 1.074803 2.400260 3.254202 15 H 3.448983 3.254202 2.400260 1.074803 2.119236 16 H 4.076018 3.389577 2.532857 1.074331 2.126767 6 7 8 9 10 6 C 0.000000 7 H 2.532857 0.000000 8 H 3.323799 2.429674 0.000000 9 H 2.113794 3.712756 3.139445 0.000000 10 H 1.074803 2.962358 4.024956 3.049658 0.000000 11 H 1.074331 2.510393 3.712756 2.429674 1.805058 12 H 2.400260 1.805058 3.049658 4.024956 2.197795 13 H 4.076018 4.242273 2.429674 3.712756 4.427227 14 H 3.448983 3.752734 3.049658 4.024956 3.367669 15 H 2.699896 4.427227 4.024956 3.049658 2.551645 16 H 3.369384 4.929397 3.712756 2.429674 3.752734 11 12 13 14 15 11 H 0.000000 12 H 2.962358 0.000000 13 H 4.929397 3.752734 0.000000 14 H 4.427227 2.551645 1.805058 0.000000 15 H 3.752734 3.367669 2.962358 2.197795 0.000000 16 H 4.242273 4.427227 2.510393 2.962358 1.805058 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 1.202016 1.047879 0.179427 2 6 0 0.000000 1.387451 -0.416906 3 6 0 -1.202016 1.047879 0.179427 4 6 0 -1.202016 -1.047879 0.179427 5 6 0 0.000000 -1.387451 -0.416906 6 6 0 1.202016 -1.047879 0.179427 7 1 0 2.121136 1.255196 -0.336736 8 1 0 0.000000 1.569723 -1.479175 9 1 0 0.000000 -1.569723 -1.479175 10 1 0 1.275823 -1.098897 1.250479 11 1 0 2.121136 -1.255196 -0.336736 12 1 0 1.275823 1.098897 1.250479 13 1 0 -2.121136 1.255196 -0.336736 14 1 0 -1.275823 1.098897 1.250479 15 1 0 -1.275823 -1.098897 1.250479 16 1 0 -2.121136 -1.255196 -0.336736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5556743 3.8293540 2.4164045 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7266327959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602392661 A.U. after 9 cycles Convg = 0.6914D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003913081 0.002317339 -0.000261721 2 6 -0.001906719 0.000121396 -0.000308058 3 6 0.004075301 0.000574356 -0.001952638 4 6 -0.001992181 -0.003663373 0.001833485 5 6 -0.000170395 0.001334103 -0.001391528 6 6 -0.002154401 -0.001920391 0.003524402 7 1 0.000089549 0.000297814 -0.000007628 8 1 -0.001423139 0.000083637 -0.000222743 9 1 -0.000117215 0.000995737 -0.001037643 10 1 0.000844898 0.000354005 -0.000724264 11 1 -0.000232541 0.000072856 0.000193357 12 1 -0.000800211 -0.000794993 0.000302288 13 1 0.000116478 0.000008474 -0.000288325 14 1 -0.000841000 -0.000356736 0.000727453 15 1 0.000804109 0.000792262 -0.000299098 16 1 -0.000205612 -0.000216485 -0.000087340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075301 RMS 0.001446975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002723617 RMS 0.000714606 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00586 0.01188 0.01373 0.02001 0.03575 Eigenvalues --- 0.03976 0.04204 0.05313 0.05329 0.06158 Eigenvalues --- 0.06238 0.06469 0.06725 0.06789 0.07213 Eigenvalues --- 0.07883 0.08224 0.08285 0.08398 0.08644 Eigenvalues --- 0.09952 0.10082 0.14792 0.14825 0.16149 Eigenvalues --- 0.16783 0.19270 0.31053 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34501 0.34595 0.38530 0.40005 0.40552 Eigenvalues --- 0.42159 0.511881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21771 0.21771 0.21470 0.21470 0.21470 D40 D16 D37 D12 D38 1 0.21470 0.21168 0.21168 0.21066 0.21066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05308 0.00305 0.00000 0.00586 2 R2 0.00409 0.00000 -0.00103 0.01188 3 R3 0.00303 0.00000 0.00000 0.01373 4 R4 -0.05308 -0.00305 0.00000 0.02001 5 R5 0.00000 0.00000 -0.00042 0.03575 6 R6 0.58288 0.00000 0.00000 0.03976 7 R7 -0.00409 0.00000 0.00000 0.04204 8 R8 -0.00303 0.00000 0.00000 0.05313 9 R9 -0.05308 0.00305 0.00000 0.05329 10 R10 -0.00303 0.00000 0.00000 0.06158 11 R11 -0.00409 0.00000 -0.00057 0.06238 12 R12 0.05308 -0.00305 0.00000 0.06469 13 R13 0.00000 0.00000 0.00000 0.06725 14 R14 0.00303 0.00000 0.00000 0.06789 15 R15 0.00409 0.00000 0.00045 0.07213 16 R16 -0.58288 0.00000 0.00000 0.07883 17 A1 -0.04631 -0.01083 0.00000 0.08224 18 A2 -0.01760 0.00906 0.00000 0.08285 19 A3 -0.02277 -0.00122 0.00067 0.08398 20 A4 0.00000 0.00000 0.00000 0.08644 21 A5 -0.00669 0.00481 0.00000 0.09952 22 A6 0.00669 -0.00481 -0.00022 0.10082 23 A7 -0.10980 -0.00888 0.00000 0.14792 24 A8 0.04631 0.01083 0.00000 0.14825 25 A9 0.01760 -0.00906 0.00000 0.16149 26 A10 -0.04327 -0.00987 -0.00104 0.16783 27 A11 -0.00106 0.01333 0.00000 0.19270 28 A12 0.02277 0.00122 0.00280 0.31053 29 A13 -0.10980 0.00888 0.00000 0.34436 30 A14 -0.00106 -0.01333 0.00000 0.34436 31 A15 -0.04327 0.00987 0.00000 0.34436 32 A16 0.01760 0.00906 -0.00025 0.34439 33 A17 0.04631 -0.01083 0.00000 0.34441 34 A18 0.02277 -0.00122 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00669 0.00481 0.00010 0.34501 37 A21 -0.00669 -0.00481 0.00000 0.34595 38 A22 -0.01760 -0.00906 0.00000 0.38530 39 A23 -0.04631 0.01083 -0.00438 0.40005 40 A24 -0.02277 0.00122 0.00000 0.40552 41 A25 0.10980 0.00888 0.00000 0.42159 42 A26 0.04327 0.00987 -0.00382 0.51188 43 A27 0.00106 -0.01333 0.000001000.00000 44 A28 0.10980 -0.00888 0.000001000.00000 45 A29 0.00106 0.01333 0.000001000.00000 46 A30 0.04327 -0.00987 0.000001000.00000 47 D1 0.16452 -0.08435 0.000001000.00000 48 D2 0.16305 -0.08329 0.000001000.00000 49 D3 -0.00492 -0.09028 0.000001000.00000 50 D4 -0.00639 -0.08922 0.000001000.00000 51 D5 0.05619 -0.09755 0.000001000.00000 52 D6 0.16452 -0.08435 0.000001000.00000 53 D7 -0.00492 -0.09028 0.000001000.00000 54 D8 0.05472 -0.09649 0.000001000.00000 55 D9 0.16305 -0.08329 0.000001000.00000 56 D10 -0.00639 -0.08922 0.000001000.00000 57 D11 0.00000 0.20361 0.000001000.00000 58 D12 -0.00414 0.21066 0.000001000.00000 59 D13 0.01273 0.20765 0.000001000.00000 60 D14 -0.01273 0.20765 0.000001000.00000 61 D15 -0.01687 0.21470 0.000001000.00000 62 D16 0.00000 0.21168 0.000001000.00000 63 D17 0.00414 0.21066 0.000001000.00000 64 D18 0.00000 0.21771 0.000001000.00000 65 D19 0.01687 0.21470 0.000001000.00000 66 D20 -0.05619 -0.09755 0.000001000.00000 67 D21 -0.05472 -0.09649 0.000001000.00000 68 D22 0.00492 -0.09028 0.000001000.00000 69 D23 0.00639 -0.08922 0.000001000.00000 70 D24 -0.16452 -0.08435 0.000001000.00000 71 D25 -0.16305 -0.08329 0.000001000.00000 72 D26 0.00492 -0.09028 0.000001000.00000 73 D27 -0.16452 -0.08435 0.000001000.00000 74 D28 0.00639 -0.08922 0.000001000.00000 75 D29 -0.16305 -0.08329 0.000001000.00000 76 D30 0.05619 -0.09755 0.000001000.00000 77 D31 0.05472 -0.09649 0.000001000.00000 78 D32 0.00000 0.20361 0.000001000.00000 79 D33 -0.00414 0.21066 0.000001000.00000 80 D34 0.01273 0.20765 0.000001000.00000 81 D35 -0.01273 0.20765 0.000001000.00000 82 D36 -0.01687 0.21470 0.000001000.00000 83 D37 0.00000 0.21168 0.000001000.00000 84 D38 0.00414 0.21066 0.000001000.00000 85 D39 0.00000 0.21771 0.000001000.00000 86 D40 0.01687 0.21470 0.000001000.00000 87 D41 -0.05619 -0.09755 0.000001000.00000 88 D42 -0.05472 -0.09649 0.000001000.00000 RFO step: Lambda0=5.863115892D-03 Lambda=-2.15075501D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00824577 RMS(Int)= 0.00007962 Iteration 2 RMS(Cart)= 0.00008036 RMS(Int)= 0.00004049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004049 ClnCor: largest displacement from symmetrization is 1.15D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61559 0.00014 0.00000 0.00052 -0.00010 2.61549 R2 2.03019 0.00017 0.00000 0.00049 0.00049 2.03068 R3 2.03108 -0.00008 0.00000 -0.00046 0.00440 2.03548 R4 2.61559 0.00014 0.00000 0.00044 -0.00010 2.61549 R5 2.03673 -0.00127 0.00000 -0.00241 -0.00241 2.03433 R6 3.96041 0.00221 0.00000 0.01226 0.01291 3.97332 R7 2.03019 0.00017 0.00000 0.00049 0.00049 2.03068 R8 2.03108 -0.00008 0.00000 -0.00046 0.00440 2.03548 R9 2.61559 0.00014 0.00000 0.00052 -0.00010 2.61549 R10 2.03108 -0.00008 0.00000 -0.00046 0.00440 2.03548 R11 2.03019 0.00017 0.00000 0.00049 0.00049 2.03068 R12 2.61559 0.00014 0.00000 0.00044 -0.00010 2.61549 R13 2.03673 -0.00127 0.00000 -0.00241 -0.00241 2.03433 R14 2.03108 -0.00008 0.00000 -0.00046 0.00440 2.03548 R15 2.03019 0.00017 0.00000 0.00049 0.00049 2.03068 R16 3.96041 0.00221 0.00000 0.01226 0.01291 3.97332 A1 2.08132 0.00020 0.00000 0.00303 0.00287 2.08419 A2 2.06841 0.00012 0.00000 0.00238 -0.00056 2.06785 A3 1.99420 0.00006 0.00000 0.00119 0.00555 1.99975 A4 2.10409 0.00272 0.00000 0.01417 0.01586 2.11995 A5 2.05570 -0.00131 0.00000 -0.00200 -0.00318 2.05252 A6 2.05570 -0.00131 0.00000 -0.00213 -0.00318 2.05252 A7 1.81866 -0.00056 0.00000 -0.00529 -0.00519 1.81348 A8 2.08132 0.00020 0.00000 0.00334 0.00287 2.08419 A9 2.06841 0.00012 0.00000 0.00212 -0.00056 2.06785 A10 1.76499 0.00052 0.00000 0.00027 -0.00037 1.76462 A11 1.61828 -0.00067 0.00000 -0.00732 -0.00897 1.60931 A12 1.99420 0.00006 0.00000 0.00122 0.00555 1.99975 A13 1.81866 -0.00056 0.00000 -0.00504 -0.00519 1.81348 A14 1.61828 -0.00067 0.00000 -0.00770 -0.00897 1.60931 A15 1.76499 0.00052 0.00000 0.00055 -0.00037 1.76462 A16 2.06841 0.00012 0.00000 0.00238 -0.00056 2.06785 A17 2.08132 0.00020 0.00000 0.00303 0.00287 2.08419 A18 1.99420 0.00006 0.00000 0.00119 0.00555 1.99975 A19 2.10409 0.00272 0.00000 0.01417 0.01586 2.11995 A20 2.05570 -0.00131 0.00000 -0.00200 -0.00318 2.05252 A21 2.05570 -0.00131 0.00000 -0.00213 -0.00318 2.05252 A22 2.06841 0.00012 0.00000 0.00212 -0.00056 2.06785 A23 2.08132 0.00020 0.00000 0.00334 0.00287 2.08419 A24 1.99420 0.00006 0.00000 0.00122 0.00555 1.99975 A25 1.81866 -0.00056 0.00000 -0.00504 -0.00519 1.81348 A26 1.76499 0.00052 0.00000 0.00055 -0.00037 1.76462 A27 1.61828 -0.00067 0.00000 -0.00770 -0.00897 1.60931 A28 1.81866 -0.00056 0.00000 -0.00529 -0.00519 1.81348 A29 1.61828 -0.00067 0.00000 -0.00732 -0.00897 1.60931 A30 1.76499 0.00052 0.00000 0.00027 -0.00037 1.76462 D1 3.06122 -0.00005 0.00000 -0.00014 -0.00096 3.06025 D2 0.31499 0.00001 0.00000 -0.02755 -0.02776 0.28723 D3 -0.65367 0.00069 0.00000 0.01259 0.01575 -0.63792 D4 2.88329 0.00075 0.00000 -0.01482 -0.01105 2.87224 D5 -1.11154 0.00040 0.00000 -0.00397 -0.00173 -1.11328 D6 -3.06122 0.00005 0.00000 -0.00224 0.00096 -3.06025 D7 0.65367 -0.00069 0.00000 -0.01513 -0.01575 0.63792 D8 1.63468 0.00035 0.00000 0.02347 0.02506 1.65975 D9 -0.31499 -0.00001 0.00000 0.02520 0.02776 -0.28723 D10 -2.88329 -0.00075 0.00000 0.01230 0.01105 -2.87224 D11 0.00000 0.00000 0.00000 0.00287 0.00000 0.00000 D12 2.10013 -0.00020 0.00000 0.00188 -0.00443 2.09570 D13 -2.16937 -0.00022 0.00000 0.00133 -0.00090 -2.17027 D14 2.16937 0.00022 0.00000 0.00452 0.00090 2.17027 D15 -2.01369 0.00002 0.00000 0.00353 -0.00352 -2.01721 D16 0.00000 0.00000 0.00000 0.00298 0.00000 0.00000 D17 -2.10013 0.00020 0.00000 0.00406 0.00443 -2.09570 D18 0.00000 0.00000 0.00000 0.00307 0.00000 0.00000 D19 2.01369 -0.00002 0.00000 0.00252 0.00352 2.01721 D20 1.11154 -0.00040 0.00000 0.00122 0.00173 1.11328 D21 -1.63468 -0.00035 0.00000 -0.02619 -0.02506 -1.65975 D22 -0.65367 0.00069 0.00000 0.01259 0.01575 -0.63792 D23 2.88329 0.00075 0.00000 -0.01482 -0.01105 2.87224 D24 3.06122 -0.00005 0.00000 -0.00014 -0.00096 3.06025 D25 0.31499 0.00001 0.00000 -0.02755 -0.02776 0.28723 D26 0.65367 -0.00069 0.00000 -0.01513 -0.01575 0.63792 D27 -3.06122 0.00005 0.00000 -0.00224 0.00096 -3.06025 D28 -2.88329 -0.00075 0.00000 0.01230 0.01105 -2.87224 D29 -0.31499 -0.00001 0.00000 0.02520 0.02776 -0.28723 D30 1.11154 -0.00040 0.00000 0.00122 0.00173 1.11328 D31 -1.63468 -0.00035 0.00000 -0.02619 -0.02506 -1.65975 D32 0.00000 0.00000 0.00000 0.00287 0.00000 0.00000 D33 -2.10013 0.00020 0.00000 0.00406 0.00443 -2.09570 D34 2.16937 0.00022 0.00000 0.00452 0.00090 2.17027 D35 -2.16937 -0.00022 0.00000 0.00133 -0.00090 -2.17027 D36 2.01369 -0.00002 0.00000 0.00252 0.00352 2.01721 D37 0.00000 0.00000 0.00000 0.00298 0.00000 0.00000 D38 2.10013 -0.00020 0.00000 0.00188 -0.00443 2.09570 D39 0.00000 0.00000 0.00000 0.00307 0.00000 0.00000 D40 -2.01369 0.00002 0.00000 0.00353 -0.00352 -2.01721 D41 -1.11154 0.00040 0.00000 -0.00397 -0.00173 -1.11328 D42 1.63468 0.00035 0.00000 0.02347 0.02506 1.65975 Item Value Threshold Converged? Maximum Force 0.002724 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.034751 0.001800 NO RMS Displacement 0.008209 0.001200 NO Predicted change in Energy=-7.661528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715469 2.308084 1.400917 2 6 0 1.439597 1.332046 0.738643 3 6 0 0.876418 0.578763 -0.276746 4 6 0 -0.658200 -0.493065 0.680859 5 6 0 -0.580526 -0.078875 1.999204 6 6 0 -0.819149 1.236256 2.358523 7 1 0 1.160198 2.821372 2.233681 8 1 0 2.306479 0.931001 1.235202 9 1 0 -0.008686 -0.685988 2.679871 10 1 0 -1.584921 1.781510 1.832688 11 1 0 -0.676553 1.538525 3.379818 12 1 0 0.010241 2.895624 0.837303 13 1 0 1.443323 -0.220676 -0.717496 14 1 0 0.181348 1.057166 -0.946237 15 1 0 -1.413815 -0.056948 0.049148 16 1 0 -0.393428 -1.503523 0.428641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384059 0.000000 3 C 2.414748 1.384059 0.000000 4 C 3.201856 2.781209 2.102588 0.000000 5 C 2.781209 2.767781 2.781209 1.384059 0.000000 6 C 2.102588 2.781209 3.201856 2.414748 1.384059 7 H 1.074590 2.128684 3.378176 4.086970 3.390654 8 H 2.110719 1.076519 2.110719 3.335354 3.152515 9 H 3.335354 3.152515 3.335354 2.110719 1.076519 10 H 2.399062 3.247563 3.457528 2.712787 2.120747 11 H 2.538896 3.390654 4.086970 3.378176 2.128684 12 H 1.077130 2.120747 2.712787 3.457528 3.247563 13 H 3.378176 2.128684 1.074590 2.538896 3.390654 14 H 2.712787 2.120747 1.077130 2.399062 3.247563 15 H 3.457528 3.247563 2.399062 1.077130 2.120747 16 H 4.086970 3.390654 2.538896 1.074590 2.128684 6 7 8 9 10 6 C 0.000000 7 H 2.538896 0.000000 8 H 3.335354 2.425784 0.000000 9 H 2.110719 3.723835 3.172020 0.000000 10 H 1.077130 2.962733 4.027822 3.048077 0.000000 11 H 1.074590 2.516541 3.723835 2.425784 1.810465 12 H 2.399062 1.810465 3.048077 4.027822 2.185540 13 H 4.086970 4.247783 2.425784 3.723835 4.436490 14 H 3.457528 3.765959 3.048077 4.027822 3.371469 15 H 2.712787 4.436490 4.027822 3.048077 2.567142 16 H 3.378176 4.937271 3.723835 2.425784 3.765959 11 12 13 14 15 11 H 0.000000 12 H 2.962733 0.000000 13 H 4.937271 3.765959 0.000000 14 H 4.436490 2.567142 1.810465 0.000000 15 H 3.765959 3.371469 2.962733 2.185540 0.000000 16 H 4.247783 4.436490 2.516541 2.962733 1.810465 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 1.207374 1.051294 0.177301 2 6 0 0.000000 1.383890 -0.411975 3 6 0 -1.207374 1.051294 0.177301 4 6 0 -1.207374 -1.051294 0.177301 5 6 0 0.000000 -1.383890 -0.411975 6 6 0 1.207374 -1.051294 0.177301 7 1 0 2.123892 1.258271 -0.344140 8 1 0 0.000000 1.586010 -1.469350 9 1 0 0.000000 -1.586010 -1.469350 10 1 0 1.283571 -1.092770 1.250932 11 1 0 2.123892 -1.258271 -0.344140 12 1 0 1.283571 1.092770 1.250932 13 1 0 -2.123892 1.258271 -0.344140 14 1 0 -1.283571 1.092770 1.250932 15 1 0 -1.283571 -1.092770 1.250932 16 1 0 -2.123892 -1.258271 -0.344140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5320244 3.8287741 2.4056545 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4585939380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602462916 A.U. after 9 cycles Convg = 0.6585D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367021 0.001164996 -0.002755094 2 6 0.001185332 0.001694439 -0.001632897 3 6 0.001210931 0.002842111 -0.001128077 4 6 -0.002944091 -0.000059893 0.001464666 5 6 -0.002424020 -0.000826452 0.000619348 6 6 -0.002788001 -0.001737008 -0.000162351 7 1 0.000148476 0.000272892 -0.000670294 8 1 -0.001169427 -0.001003389 0.000922095 9 1 0.001436191 0.000816460 -0.000703817 10 1 0.001848042 -0.000479208 0.000777290 11 1 -0.000658409 -0.000290663 -0.000166795 12 1 0.000752449 -0.001244406 0.001460942 13 1 0.000111130 0.000674159 -0.000281013 14 1 0.000762269 -0.001349919 0.001358581 15 1 0.001857862 -0.000584721 0.000674929 16 1 -0.000695755 0.000110604 0.000222486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002944091 RMS 0.001313232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002992433 RMS 0.000735709 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00588 0.01117 0.01380 0.01977 0.03409 Eigenvalues --- 0.03993 0.04134 0.05310 0.05332 0.06207 Eigenvalues --- 0.06314 0.06447 0.06690 0.06773 0.07077 Eigenvalues --- 0.07876 0.08206 0.08283 0.08288 0.08663 Eigenvalues --- 0.09907 0.10119 0.14963 0.14989 0.16062 Eigenvalues --- 0.17785 0.19319 0.30393 0.34434 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34595 0.34596 0.38514 0.39455 0.40592 Eigenvalues --- 0.42185 0.500761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21774 0.21774 0.21471 0.21471 0.21471 D40 D16 D37 D12 D38 1 0.21471 0.21167 0.21167 0.21050 0.21050 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05302 0.00301 0.00000 0.00588 2 R2 0.00409 0.00000 0.00058 0.01117 3 R3 0.00303 0.00000 0.00000 0.01380 4 R4 -0.05302 -0.00301 0.00000 0.01977 5 R5 0.00000 0.00000 0.00050 0.03409 6 R6 0.58329 0.00000 0.00000 0.03993 7 R7 -0.00409 0.00000 0.00000 0.04134 8 R8 -0.00303 0.00000 0.00000 0.05310 9 R9 -0.05302 0.00301 0.00000 0.05332 10 R10 -0.00303 0.00000 0.00000 0.06207 11 R11 -0.00409 0.00000 0.00027 0.06314 12 R12 0.05302 -0.00301 0.00000 0.06447 13 R13 0.00000 0.00000 0.00000 0.06690 14 R14 0.00303 0.00000 0.00000 0.06773 15 R15 0.00409 0.00000 -0.00052 0.07077 16 R16 -0.58329 0.00000 0.00000 0.07876 17 A1 -0.04570 -0.01092 0.00000 0.08206 18 A2 -0.01640 0.00929 0.00000 0.08283 19 A3 -0.02212 -0.00120 0.00102 0.08288 20 A4 0.00000 0.00000 0.00000 0.08663 21 A5 -0.00672 0.00442 0.00000 0.09907 22 A6 0.00672 -0.00442 0.00059 0.10119 23 A7 -0.10985 -0.00875 0.00000 0.14963 24 A8 0.04570 0.01092 0.00000 0.14989 25 A9 0.01640 -0.00929 0.00000 0.16062 26 A10 -0.04354 -0.00998 -0.00345 0.17785 27 A11 -0.00066 0.01340 0.00000 0.19319 28 A12 0.02212 0.00120 0.00094 0.30393 29 A13 -0.10985 0.00875 0.00216 0.34434 30 A14 -0.00066 -0.01340 0.00000 0.34436 31 A15 -0.04354 0.00998 0.00000 0.34436 32 A16 0.01640 0.00929 0.00000 0.34436 33 A17 0.04570 -0.01092 0.00000 0.34441 34 A18 0.02212 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00672 0.00442 0.00000 0.34595 37 A21 -0.00672 -0.00442 -0.00318 0.34596 38 A22 -0.01640 -0.00929 0.00000 0.38514 39 A23 -0.04570 0.01092 -0.00013 0.39455 40 A24 -0.02212 0.00120 0.00000 0.40592 41 A25 0.10985 0.00875 0.00000 0.42185 42 A26 0.04354 0.00998 -0.00421 0.50076 43 A27 0.00066 -0.01340 0.000001000.00000 44 A28 0.10985 -0.00875 0.000001000.00000 45 A29 0.00066 0.01340 0.000001000.00000 46 A30 0.04354 -0.00998 0.000001000.00000 47 D1 0.16455 -0.08447 0.000001000.00000 48 D2 0.16319 -0.08358 0.000001000.00000 49 D3 -0.00534 -0.09026 0.000001000.00000 50 D4 -0.00669 -0.08937 0.000001000.00000 51 D5 0.05523 -0.09774 0.000001000.00000 52 D6 0.16455 -0.08447 0.000001000.00000 53 D7 -0.00534 -0.09026 0.000001000.00000 54 D8 0.05388 -0.09685 0.000001000.00000 55 D9 0.16319 -0.08358 0.000001000.00000 56 D10 -0.00669 -0.08937 0.000001000.00000 57 D11 0.00000 0.20327 0.000001000.00000 58 D12 -0.00367 0.21050 0.000001000.00000 59 D13 0.01297 0.20747 0.000001000.00000 60 D14 -0.01297 0.20747 0.000001000.00000 61 D15 -0.01664 0.21471 0.000001000.00000 62 D16 0.00000 0.21167 0.000001000.00000 63 D17 0.00367 0.21050 0.000001000.00000 64 D18 0.00000 0.21774 0.000001000.00000 65 D19 0.01664 0.21471 0.000001000.00000 66 D20 -0.05523 -0.09774 0.000001000.00000 67 D21 -0.05388 -0.09685 0.000001000.00000 68 D22 0.00534 -0.09026 0.000001000.00000 69 D23 0.00669 -0.08937 0.000001000.00000 70 D24 -0.16455 -0.08447 0.000001000.00000 71 D25 -0.16319 -0.08358 0.000001000.00000 72 D26 0.00534 -0.09026 0.000001000.00000 73 D27 -0.16455 -0.08447 0.000001000.00000 74 D28 0.00669 -0.08937 0.000001000.00000 75 D29 -0.16319 -0.08358 0.000001000.00000 76 D30 0.05523 -0.09774 0.000001000.00000 77 D31 0.05388 -0.09685 0.000001000.00000 78 D32 0.00000 0.20327 0.000001000.00000 79 D33 -0.00367 0.21050 0.000001000.00000 80 D34 0.01297 0.20747 0.000001000.00000 81 D35 -0.01297 0.20747 0.000001000.00000 82 D36 -0.01664 0.21471 0.000001000.00000 83 D37 0.00000 0.21167 0.000001000.00000 84 D38 0.00367 0.21050 0.000001000.00000 85 D39 0.00000 0.21774 0.000001000.00000 86 D40 0.01664 0.21471 0.000001000.00000 87 D41 -0.05523 -0.09774 0.000001000.00000 88 D42 -0.05388 -0.09685 0.000001000.00000 RFO step: Lambda0=5.877134473D-03 Lambda=-2.06130389D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00693592 RMS(Int)= 0.00001770 Iteration 2 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000815 ClnCor: largest displacement from symmetrization is 1.06D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61549 -0.00127 0.00000 -0.00293 -0.00237 2.61313 R2 2.03068 -0.00033 0.00000 -0.00135 -0.00135 2.02933 R3 2.03548 -0.00194 0.00000 -0.00585 -0.01035 2.02513 R4 2.61549 -0.00127 0.00000 -0.00286 -0.00237 2.61313 R5 2.03433 -0.00014 0.00000 0.00160 0.00160 2.03592 R6 3.97332 0.00299 0.00000 0.02986 0.02924 4.00256 R7 2.03068 -0.00033 0.00000 -0.00135 -0.00135 2.02933 R8 2.03548 -0.00194 0.00000 -0.00585 -0.01035 2.02513 R9 2.61549 -0.00127 0.00000 -0.00293 -0.00237 2.61313 R10 2.03548 -0.00194 0.00000 -0.00585 -0.01035 2.02513 R11 2.03068 -0.00033 0.00000 -0.00135 -0.00135 2.02933 R12 2.61549 -0.00127 0.00000 -0.00286 -0.00237 2.61313 R13 2.03433 -0.00014 0.00000 0.00160 0.00160 2.03592 R14 2.03548 -0.00194 0.00000 -0.00585 -0.01035 2.02513 R15 2.03068 -0.00033 0.00000 -0.00135 -0.00135 2.02933 R16 3.97332 0.00299 0.00000 0.02986 0.02924 4.00256 A1 2.08419 -0.00022 0.00000 -0.00003 0.00008 2.08427 A2 2.06785 0.00027 0.00000 0.00441 0.00710 2.07495 A3 1.99975 -0.00008 0.00000 -0.00002 -0.00410 1.99565 A4 2.11995 -0.00049 0.00000 -0.00556 -0.00726 2.11269 A5 2.05252 0.00014 0.00000 0.00462 0.00556 2.05808 A6 2.05252 0.00014 0.00000 0.00473 0.00556 2.05808 A7 1.81348 0.00029 0.00000 -0.00044 -0.00049 1.81299 A8 2.08419 -0.00022 0.00000 -0.00031 0.00008 2.08427 A9 2.06785 0.00027 0.00000 0.00465 0.00710 2.07495 A10 1.76462 0.00028 0.00000 -0.00250 -0.00192 1.76270 A11 1.60931 -0.00055 0.00000 -0.00511 -0.00359 1.60573 A12 1.99975 -0.00008 0.00000 -0.00006 -0.00410 1.99565 A13 1.81348 0.00029 0.00000 -0.00067 -0.00049 1.81299 A14 1.60931 -0.00055 0.00000 -0.00476 -0.00359 1.60573 A15 1.76462 0.00028 0.00000 -0.00276 -0.00192 1.76270 A16 2.06785 0.00027 0.00000 0.00441 0.00710 2.07495 A17 2.08419 -0.00022 0.00000 -0.00003 0.00008 2.08427 A18 1.99975 -0.00008 0.00000 -0.00002 -0.00410 1.99565 A19 2.11995 -0.00049 0.00000 -0.00556 -0.00726 2.11269 A20 2.05252 0.00014 0.00000 0.00462 0.00556 2.05808 A21 2.05252 0.00014 0.00000 0.00473 0.00556 2.05808 A22 2.06785 0.00027 0.00000 0.00465 0.00710 2.07495 A23 2.08419 -0.00022 0.00000 -0.00031 0.00008 2.08427 A24 1.99975 -0.00008 0.00000 -0.00006 -0.00410 1.99565 A25 1.81348 0.00029 0.00000 -0.00067 -0.00049 1.81299 A26 1.76462 0.00028 0.00000 -0.00276 -0.00192 1.76270 A27 1.60931 -0.00055 0.00000 -0.00476 -0.00359 1.60573 A28 1.81348 0.00029 0.00000 -0.00044 -0.00049 1.81299 A29 1.60931 -0.00055 0.00000 -0.00511 -0.00359 1.60573 A30 1.76462 0.00028 0.00000 -0.00250 -0.00192 1.76270 D1 3.06025 0.00012 0.00000 0.00172 0.00248 3.06273 D2 0.28723 0.00073 0.00000 -0.01088 -0.01070 0.27653 D3 -0.63792 0.00005 0.00000 0.01016 0.00725 -0.63067 D4 2.87224 0.00066 0.00000 -0.00244 -0.00593 2.86631 D5 -1.11328 0.00033 0.00000 -0.00310 -0.00517 -1.11845 D6 -3.06025 -0.00012 0.00000 0.00048 -0.00248 -3.06273 D7 0.63792 -0.00005 0.00000 -0.00781 -0.00725 0.63067 D8 1.65975 -0.00027 0.00000 0.00948 0.00801 1.66776 D9 -0.28723 -0.00073 0.00000 0.01306 0.01070 -0.27653 D10 -2.87224 -0.00066 0.00000 0.00477 0.00593 -2.86631 D11 0.00000 0.00000 0.00000 -0.00265 0.00000 0.00000 D12 2.09570 0.00017 0.00000 0.00038 0.00624 2.10194 D13 -2.17027 0.00000 0.00000 -0.00115 0.00094 -2.16934 D14 2.17027 0.00000 0.00000 -0.00426 -0.00094 2.16934 D15 -2.01721 0.00017 0.00000 -0.00123 0.00530 -2.01191 D16 0.00000 0.00000 0.00000 -0.00276 0.00000 0.00000 D17 -2.09570 -0.00017 0.00000 -0.00586 -0.00624 -2.10194 D18 0.00000 0.00000 0.00000 -0.00284 0.00000 0.00000 D19 2.01721 -0.00017 0.00000 -0.00436 -0.00530 2.01191 D20 1.11328 -0.00033 0.00000 0.00565 0.00517 1.11845 D21 -1.65975 0.00027 0.00000 -0.00696 -0.00801 -1.66776 D22 -0.63792 0.00005 0.00000 0.01016 0.00725 -0.63067 D23 2.87224 0.00066 0.00000 -0.00244 -0.00593 2.86631 D24 3.06025 0.00012 0.00000 0.00172 0.00248 3.06273 D25 0.28723 0.00073 0.00000 -0.01088 -0.01070 0.27653 D26 0.63792 -0.00005 0.00000 -0.00781 -0.00725 0.63067 D27 -3.06025 -0.00012 0.00000 0.00048 -0.00248 -3.06273 D28 -2.87224 -0.00066 0.00000 0.00477 0.00593 -2.86631 D29 -0.28723 -0.00073 0.00000 0.01306 0.01070 -0.27653 D30 1.11328 -0.00033 0.00000 0.00565 0.00517 1.11845 D31 -1.65975 0.00027 0.00000 -0.00696 -0.00801 -1.66776 D32 0.00000 0.00000 0.00000 -0.00265 0.00000 0.00000 D33 -2.09570 -0.00017 0.00000 -0.00586 -0.00624 -2.10194 D34 2.17027 0.00000 0.00000 -0.00426 -0.00094 2.16934 D35 -2.17027 0.00000 0.00000 -0.00115 0.00094 -2.16934 D36 2.01721 -0.00017 0.00000 -0.00436 -0.00530 2.01191 D37 0.00000 0.00000 0.00000 -0.00276 0.00000 0.00000 D38 2.09570 0.00017 0.00000 0.00038 0.00624 2.10194 D39 0.00000 0.00000 0.00000 -0.00284 0.00000 0.00000 D40 -2.01721 0.00017 0.00000 -0.00123 0.00530 -2.01191 D41 -1.11328 0.00033 0.00000 -0.00310 -0.00517 -1.11845 D42 1.65975 -0.00027 0.00000 0.00948 0.00801 1.66776 Item Value Threshold Converged? Maximum Force 0.002992 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.023156 0.001800 NO RMS Displacement 0.007142 0.001200 NO Predicted change in Energy=-7.739645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719795 2.310574 1.393650 2 6 0 1.446289 1.334283 0.736978 3 6 0 0.880270 0.586343 -0.279075 4 6 0 -0.665641 -0.493372 0.685578 5 6 0 -0.583736 -0.083553 2.003718 6 6 0 -0.826116 1.230858 2.358303 7 1 0 1.160577 2.825452 2.226609 8 1 0 2.318733 0.937851 1.229316 9 1 0 -0.018499 -0.694549 2.687754 10 1 0 -1.585323 1.776708 1.834761 11 1 0 -0.684316 1.536918 3.377826 12 1 0 0.015219 2.894579 0.836019 13 1 0 1.443433 -0.213707 -0.721766 14 1 0 0.186062 1.058946 -0.944781 15 1 0 -1.414480 -0.058925 0.053961 16 1 0 -0.401460 -1.502241 0.429452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382807 0.000000 3 C 2.407640 1.382807 0.000000 4 C 3.206698 2.793424 2.118061 0.000000 5 C 2.793424 2.781347 2.793424 1.382807 0.000000 6 C 2.118061 2.793424 3.206698 2.407640 1.382807 7 H 1.073875 2.127020 3.372036 4.089553 3.399208 8 H 2.113758 1.077364 2.113758 3.354183 3.172900 9 H 3.354183 3.172900 3.354183 2.113758 1.077364 10 H 2.406899 3.254465 3.458962 2.705495 2.119504 11 H 2.550887 3.399208 4.089553 3.372036 2.127020 12 H 1.071654 2.119504 2.705495 3.458962 3.254465 13 H 3.372036 2.127020 1.073875 2.550887 3.399208 14 H 2.705495 2.119504 1.071654 2.406899 3.254465 15 H 3.458962 3.254465 2.406899 1.071654 2.119504 16 H 4.089553 3.399208 2.550887 1.073875 2.127020 6 7 8 9 10 6 C 0.000000 7 H 2.550887 0.000000 8 H 3.354183 2.428776 0.000000 9 H 2.113758 3.740759 3.202254 0.000000 10 H 1.071654 2.965363 4.038799 3.047892 0.000000 11 H 1.073875 2.527697 3.740759 2.428776 1.802876 12 H 2.406899 1.802876 3.047892 4.038799 2.192910 13 H 4.089553 4.243749 2.428776 3.740759 4.435194 14 H 3.458962 3.758714 3.047892 4.038799 3.373254 15 H 2.705495 4.435194 4.038799 3.047892 2.563198 16 H 3.372036 4.939499 3.740759 2.428776 3.758714 11 12 13 14 15 11 H 0.000000 12 H 2.965363 0.000000 13 H 4.939499 3.758714 0.000000 14 H 4.435194 2.563198 1.802876 0.000000 15 H 3.758714 3.373254 2.965363 2.192910 0.000000 16 H 4.243749 4.435194 2.527697 2.965363 1.802876 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 1.203820 1.059030 0.178928 2 6 0 0.000000 1.390674 -0.415197 3 6 0 -1.203820 1.059030 0.178928 4 6 0 -1.203820 -1.059030 0.178928 5 6 0 0.000000 -1.390674 -0.415197 6 6 0 1.203820 -1.059030 0.178928 7 1 0 2.121874 1.263848 -0.339178 8 1 0 0.000000 1.601127 -1.471806 9 1 0 0.000000 -1.601127 -1.471806 10 1 0 1.281599 -1.096455 1.247101 11 1 0 2.121874 -1.263848 -0.339178 12 1 0 1.281599 1.096455 1.247101 13 1 0 -2.121874 1.263848 -0.339178 14 1 0 -1.281599 1.096455 1.247101 15 1 0 -1.281599 -1.096455 1.247101 16 1 0 -2.121874 -1.263848 -0.339178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5488375 3.7864383 2.3947626 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2335458994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602512366 A.U. after 9 cycles Convg = 0.3865D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003512324 -0.000106095 0.001533549 2 6 -0.000142746 0.001769771 -0.001837959 3 6 0.003613017 -0.001187995 0.000483967 4 6 0.000969397 -0.003034386 0.002133592 5 6 -0.002529519 0.000102770 -0.000348607 6 6 0.000868704 -0.001952487 0.003183174 7 1 0.000463942 0.000411324 -0.000010562 8 1 -0.002139669 -0.000909604 0.000732340 9 1 0.001303725 0.001495376 -0.001416346 10 1 -0.000757811 0.001135743 -0.001906500 11 1 -0.000343452 -0.000152586 0.000493254 12 1 -0.002063051 0.000224121 -0.001092027 13 1 0.000498109 0.000044213 -0.000366707 14 1 -0.002124462 0.000883955 -0.000451903 15 1 -0.000819222 0.001795578 -0.001266375 16 1 -0.000309285 -0.000519697 0.000137109 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613017 RMS 0.001494968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002046754 RMS 0.000700041 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00584 0.01116 0.01381 0.01969 0.02961 Eigenvalues --- 0.03992 0.04138 0.05291 0.05319 0.06211 Eigenvalues --- 0.06428 0.06432 0.06663 0.06743 0.06757 Eigenvalues --- 0.07867 0.07962 0.08217 0.08293 0.08666 Eigenvalues --- 0.09901 0.10230 0.15011 0.15032 0.16049 Eigenvalues --- 0.17863 0.19247 0.29991 0.34401 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34595 0.35176 0.38558 0.40054 0.40575 Eigenvalues --- 0.42182 0.486851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21792 0.21792 0.21489 0.21489 0.21489 D15 D37 D16 D33 D17 1 0.21489 0.21187 0.21187 0.21082 0.21082 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 0.00302 0.00000 0.00584 2 R2 0.00409 0.00000 0.00018 0.01116 3 R3 0.00303 0.00000 0.00000 0.01381 4 R4 -0.05311 -0.00302 0.00000 0.01969 5 R5 0.00000 0.00000 0.00109 0.02961 6 R6 0.58290 0.00000 0.00000 0.03992 7 R7 -0.00409 0.00000 0.00000 0.04138 8 R8 -0.00303 0.00000 0.00000 0.05291 9 R9 -0.05311 0.00302 0.00000 0.05319 10 R10 -0.00303 0.00000 0.00000 0.06211 11 R11 -0.00409 0.00000 0.00020 0.06428 12 R12 0.05311 -0.00302 0.00000 0.06432 13 R13 0.00000 0.00000 0.00000 0.06663 14 R14 0.00303 0.00000 -0.00095 0.06743 15 R15 0.00409 0.00000 0.00000 0.06757 16 R16 -0.58290 0.00000 0.00000 0.07867 17 A1 -0.04530 -0.01080 0.00021 0.07962 18 A2 -0.01607 0.00917 0.00000 0.08217 19 A3 -0.02171 -0.00118 0.00000 0.08293 20 A4 0.00000 0.00000 0.00000 0.08666 21 A5 -0.00693 0.00430 0.00000 0.09901 22 A6 0.00693 -0.00430 -0.00033 0.10230 23 A7 -0.10987 -0.00880 0.00000 0.15011 24 A8 0.04530 0.01080 0.00000 0.15032 25 A9 0.01607 -0.00918 0.00000 0.16049 26 A10 -0.04316 -0.01001 -0.00039 0.17863 27 A11 -0.00042 0.01346 0.00000 0.19247 28 A12 0.02171 0.00118 0.00200 0.29991 29 A13 -0.10987 0.00880 -0.00115 0.34401 30 A14 -0.00042 -0.01346 0.00000 0.34436 31 A15 -0.04316 0.01001 0.00000 0.34436 32 A16 0.01607 0.00917 0.00000 0.34436 33 A17 0.04530 -0.01080 0.00000 0.34441 34 A18 0.02171 -0.00118 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00693 0.00430 0.00000 0.34595 37 A21 -0.00693 -0.00430 0.00324 0.35176 38 A22 -0.01607 -0.00918 0.00000 0.38558 39 A23 -0.04530 0.01080 -0.00436 0.40054 40 A24 -0.02171 0.00118 0.00000 0.40575 41 A25 0.10987 0.00880 0.00000 0.42182 42 A26 0.04316 0.01001 -0.00241 0.48685 43 A27 0.00042 -0.01346 0.000001000.00000 44 A28 0.10987 -0.00880 0.000001000.00000 45 A29 0.00042 0.01346 0.000001000.00000 46 A30 0.04316 -0.01001 0.000001000.00000 47 D1 0.16482 -0.08390 0.000001000.00000 48 D2 0.16346 -0.08305 0.000001000.00000 49 D3 -0.00550 -0.08976 0.000001000.00000 50 D4 -0.00687 -0.08892 0.000001000.00000 51 D5 0.05585 -0.09731 0.000001000.00000 52 D6 0.16482 -0.08390 0.000001000.00000 53 D7 -0.00550 -0.08976 0.000001000.00000 54 D8 0.05449 -0.09646 0.000001000.00000 55 D9 0.16346 -0.08305 0.000001000.00000 56 D10 -0.00687 -0.08892 0.000001000.00000 57 D11 0.00000 0.20371 0.000001000.00000 58 D12 -0.00371 0.21082 0.000001000.00000 59 D13 0.01286 0.20779 0.000001000.00000 60 D14 -0.01286 0.20779 0.000001000.00000 61 D15 -0.01657 0.21489 0.000001000.00000 62 D16 0.00000 0.21187 0.000001000.00000 63 D17 0.00371 0.21082 0.000001000.00000 64 D18 0.00000 0.21792 0.000001000.00000 65 D19 0.01657 0.21489 0.000001000.00000 66 D20 -0.05585 -0.09731 0.000001000.00000 67 D21 -0.05449 -0.09646 0.000001000.00000 68 D22 0.00550 -0.08976 0.000001000.00000 69 D23 0.00687 -0.08892 0.000001000.00000 70 D24 -0.16482 -0.08390 0.000001000.00000 71 D25 -0.16346 -0.08305 0.000001000.00000 72 D26 0.00550 -0.08976 0.000001000.00000 73 D27 -0.16482 -0.08390 0.000001000.00000 74 D28 0.00687 -0.08892 0.000001000.00000 75 D29 -0.16346 -0.08305 0.000001000.00000 76 D30 0.05585 -0.09731 0.000001000.00000 77 D31 0.05449 -0.09646 0.000001000.00000 78 D32 0.00000 0.20371 0.000001000.00000 79 D33 -0.00371 0.21082 0.000001000.00000 80 D34 0.01286 0.20779 0.000001000.00000 81 D35 -0.01286 0.20779 0.000001000.00000 82 D36 -0.01657 0.21489 0.000001000.00000 83 D37 0.00000 0.21187 0.000001000.00000 84 D38 0.00371 0.21082 0.000001000.00000 85 D39 0.00000 0.21792 0.000001000.00000 86 D40 0.01657 0.21489 0.000001000.00000 87 D41 -0.05585 -0.09731 0.000001000.00000 88 D42 -0.05449 -0.09646 0.000001000.00000 RFO step: Lambda0=5.842787769D-03 Lambda=-1.65767202D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396429 RMS(Int)= 0.00001665 Iteration 2 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000774 ClnCor: largest displacement from symmetrization is 1.24D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61313 -0.00016 0.00000 -0.00053 -0.00120 2.61193 R2 2.02933 0.00038 0.00000 0.00064 0.00064 2.02997 R3 2.02513 0.00205 0.00000 0.00548 0.01077 2.03590 R4 2.61313 -0.00016 0.00000 -0.00062 -0.00120 2.61193 R5 2.03592 -0.00106 0.00000 -0.00117 -0.00117 2.03475 R6 4.00256 0.00111 0.00000 0.00804 0.00874 4.01129 R7 2.02933 0.00038 0.00000 0.00064 0.00064 2.02997 R8 2.02513 0.00205 0.00000 0.00548 0.01077 2.03590 R9 2.61313 -0.00016 0.00000 -0.00053 -0.00120 2.61193 R10 2.02513 0.00205 0.00000 0.00548 0.01077 2.03590 R11 2.02933 0.00038 0.00000 0.00064 0.00064 2.02997 R12 2.61313 -0.00016 0.00000 -0.00062 -0.00120 2.61193 R13 2.03592 -0.00106 0.00000 -0.00117 -0.00117 2.03475 R14 2.02513 0.00205 0.00000 0.00548 0.01077 2.03590 R15 2.02933 0.00038 0.00000 0.00064 0.00064 2.02997 R16 4.00256 0.00111 0.00000 0.00804 0.00874 4.01129 A1 2.08427 0.00007 0.00000 0.00206 0.00190 2.08617 A2 2.07495 -0.00010 0.00000 -0.00052 -0.00371 2.07123 A3 1.99565 0.00021 0.00000 0.00389 0.00858 2.00423 A4 2.11269 0.00192 0.00000 0.00383 0.00579 2.11848 A5 2.05808 -0.00102 0.00000 -0.00135 -0.00247 2.05560 A6 2.05808 -0.00102 0.00000 -0.00148 -0.00247 2.05560 A7 1.81299 -0.00036 0.00000 -0.00427 -0.00421 1.80878 A8 2.08427 0.00007 0.00000 0.00239 0.00190 2.08617 A9 2.07495 -0.00010 0.00000 -0.00080 -0.00371 2.07123 A10 1.76270 0.00044 0.00000 -0.00223 -0.00290 1.75980 A11 1.60573 -0.00041 0.00000 -0.00384 -0.00560 1.60013 A12 1.99565 0.00021 0.00000 0.00393 0.00858 2.00423 A13 1.81299 -0.00036 0.00000 -0.00400 -0.00421 1.80878 A14 1.60573 -0.00041 0.00000 -0.00425 -0.00560 1.60013 A15 1.76270 0.00044 0.00000 -0.00193 -0.00290 1.75980 A16 2.07495 -0.00010 0.00000 -0.00052 -0.00371 2.07123 A17 2.08427 0.00007 0.00000 0.00206 0.00190 2.08617 A18 1.99565 0.00021 0.00000 0.00389 0.00858 2.00423 A19 2.11269 0.00192 0.00000 0.00383 0.00579 2.11848 A20 2.05808 -0.00102 0.00000 -0.00135 -0.00247 2.05560 A21 2.05808 -0.00102 0.00000 -0.00148 -0.00247 2.05560 A22 2.07495 -0.00010 0.00000 -0.00080 -0.00371 2.07123 A23 2.08427 0.00007 0.00000 0.00239 0.00190 2.08617 A24 1.99565 0.00021 0.00000 0.00393 0.00858 2.00423 A25 1.81299 -0.00036 0.00000 -0.00400 -0.00421 1.80878 A26 1.76270 0.00044 0.00000 -0.00193 -0.00290 1.75980 A27 1.60573 -0.00041 0.00000 -0.00425 -0.00560 1.60013 A28 1.81299 -0.00036 0.00000 -0.00427 -0.00421 1.80878 A29 1.60573 -0.00041 0.00000 -0.00384 -0.00560 1.60013 A30 1.76270 0.00044 0.00000 -0.00223 -0.00290 1.75980 D1 3.06273 -0.00001 0.00000 0.00077 -0.00013 3.06261 D2 0.27653 0.00059 0.00000 -0.00202 -0.00224 0.27429 D3 -0.63067 0.00040 0.00000 0.01267 0.01601 -0.61466 D4 2.86631 0.00100 0.00000 0.00988 0.01390 2.88021 D5 -1.11845 0.00034 0.00000 -0.00794 -0.00553 -1.12398 D6 -3.06273 0.00001 0.00000 -0.00332 0.00013 -3.06261 D7 0.63067 -0.00040 0.00000 -0.01540 -0.01601 0.61466 D8 1.66776 -0.00026 0.00000 -0.00513 -0.00342 1.66434 D9 -0.27653 -0.00059 0.00000 -0.00050 0.00224 -0.27429 D10 -2.86631 -0.00100 0.00000 -0.01258 -0.01390 -2.88021 D11 0.00000 0.00000 0.00000 0.00310 0.00000 0.00000 D12 2.10194 -0.00030 0.00000 0.00051 -0.00633 2.09561 D13 -2.16934 -0.00012 0.00000 0.00327 0.00083 -2.16851 D14 2.16934 0.00012 0.00000 0.00305 -0.00083 2.16851 D15 -2.01191 -0.00018 0.00000 0.00046 -0.00716 -2.01906 D16 0.00000 0.00000 0.00000 0.00322 0.00000 0.00000 D17 -2.10194 0.00030 0.00000 0.00590 0.00633 -2.09561 D18 0.00000 0.00000 0.00000 0.00331 0.00000 0.00000 D19 2.01191 0.00018 0.00000 0.00607 0.00716 2.01906 D20 1.11845 -0.00034 0.00000 0.00498 0.00553 1.12398 D21 -1.66776 0.00026 0.00000 0.00219 0.00342 -1.66434 D22 -0.63067 0.00040 0.00000 0.01267 0.01601 -0.61466 D23 2.86631 0.00100 0.00000 0.00988 0.01390 2.88021 D24 3.06273 -0.00001 0.00000 0.00077 -0.00013 3.06261 D25 0.27653 0.00059 0.00000 -0.00202 -0.00224 0.27429 D26 0.63067 -0.00040 0.00000 -0.01540 -0.01601 0.61466 D27 -3.06273 0.00001 0.00000 -0.00332 0.00013 -3.06261 D28 -2.86631 -0.00100 0.00000 -0.01258 -0.01390 -2.88021 D29 -0.27653 -0.00059 0.00000 -0.00050 0.00224 -0.27429 D30 1.11845 -0.00034 0.00000 0.00498 0.00553 1.12398 D31 -1.66776 0.00026 0.00000 0.00219 0.00342 -1.66434 D32 0.00000 0.00000 0.00000 0.00310 0.00000 0.00000 D33 -2.10194 0.00030 0.00000 0.00590 0.00633 -2.09561 D34 2.16934 0.00012 0.00000 0.00305 -0.00083 2.16851 D35 -2.16934 -0.00012 0.00000 0.00327 0.00083 -2.16851 D36 2.01191 0.00018 0.00000 0.00607 0.00716 2.01906 D37 0.00000 0.00000 0.00000 0.00322 0.00000 0.00000 D38 2.10194 -0.00030 0.00000 0.00051 -0.00633 2.09561 D39 0.00000 0.00000 0.00000 0.00331 0.00000 0.00000 D40 -2.01191 -0.00018 0.00000 0.00046 -0.00716 -2.01906 D41 -1.11845 0.00034 0.00000 -0.00794 -0.00553 -1.12398 D42 1.66776 -0.00026 0.00000 -0.00513 -0.00342 1.66434 Item Value Threshold Converged? Maximum Force 0.002047 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.014344 0.001800 NO RMS Displacement 0.004504 0.001200 NO Predicted change in Energy=-4.741852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722718 2.311831 1.394667 2 6 0 1.444301 1.332107 0.739030 3 6 0 0.883382 0.585579 -0.280020 4 6 0 -0.665904 -0.496494 0.686738 5 6 0 -0.580622 -0.082166 2.002587 6 6 0 -0.826568 1.229759 2.361425 7 1 0 1.162916 2.823882 2.230110 8 1 0 2.312929 0.932548 1.234225 9 1 0 -0.010909 -0.690497 2.684305 10 1 0 -1.585443 1.777936 1.828228 11 1 0 -0.680973 1.536049 3.380701 12 1 0 0.009970 2.892224 0.832687 13 1 0 1.445926 -0.216927 -0.719866 14 1 0 0.180326 1.061822 -0.943039 15 1 0 -1.415086 -0.052467 0.052502 16 1 0 -0.397964 -1.504760 0.430725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382172 0.000000 3 C 2.410464 1.382172 0.000000 4 C 3.211872 2.792755 2.122684 0.000000 5 C 2.792755 2.774357 2.792755 1.382172 0.000000 6 C 2.122684 2.792755 3.211872 2.410464 1.382172 7 H 1.074214 2.127883 3.374743 4.092857 3.396587 8 H 2.111145 1.076745 2.111145 3.348933 3.161117 9 H 3.348933 3.161117 3.348933 2.111145 1.076745 10 H 2.408449 3.250302 3.458543 2.705842 2.121331 11 H 2.552747 3.396587 4.092857 3.374743 2.127883 12 H 1.077352 2.121331 2.705842 3.458543 3.250302 13 H 3.374743 2.127883 1.074214 2.552747 3.396587 14 H 2.705842 2.121331 1.077352 2.408449 3.250302 15 H 3.458543 3.250302 2.408449 1.077352 2.121331 16 H 4.092857 3.396587 2.552747 1.074214 2.127883 6 7 8 9 10 6 C 0.000000 7 H 2.552747 0.000000 8 H 3.348933 2.427233 0.000000 9 H 2.111145 3.732964 3.183902 0.000000 10 H 1.077352 2.967994 4.032966 3.050440 0.000000 11 H 1.074214 2.526321 3.732964 2.427233 1.812938 12 H 2.408449 1.812938 3.050440 4.032966 2.185882 13 H 4.092857 4.246054 2.427233 3.732964 4.434124 14 H 3.458543 3.760214 3.050440 4.032966 3.363135 15 H 2.705842 4.434124 4.032966 3.050440 2.555895 16 H 3.374743 4.940776 3.732964 2.427233 3.760214 11 12 13 14 15 11 H 0.000000 12 H 2.967994 0.000000 13 H 4.940776 3.760214 0.000000 14 H 4.434124 2.555895 1.812938 0.000000 15 H 3.760214 3.363135 2.967994 2.185882 0.000000 16 H 4.246054 4.434124 2.526321 2.967994 1.812938 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 1.205232 1.061342 0.178265 2 6 0 0.000000 1.387178 -0.414733 3 6 0 -1.205232 1.061342 0.178265 4 6 0 -1.205232 -1.061342 0.178265 5 6 0 0.000000 -1.387178 -0.414733 6 6 0 1.205232 -1.061342 0.178265 7 1 0 2.123027 1.263161 -0.342174 8 1 0 0.000000 1.591951 -1.471827 9 1 0 0.000000 -1.591951 -1.471827 10 1 0 1.277947 -1.092941 1.252696 11 1 0 2.123027 -1.263161 -0.342174 12 1 0 1.277947 1.092941 1.252696 13 1 0 -2.123027 1.263161 -0.342174 14 1 0 -1.277947 1.092941 1.252696 15 1 0 -1.277947 -1.092941 1.252696 16 1 0 -2.123027 -1.263161 -0.342174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5411028 3.7878826 2.3941902 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1505200829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602602348 A.U. after 9 cycles Convg = 0.3724D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073458 0.000961532 -0.001079187 2 6 0.001172957 0.001965139 -0.001913119 3 6 -0.000080960 0.001042136 -0.001000991 4 6 -0.001435671 0.000095962 -0.000155648 5 6 -0.002810945 -0.000817350 0.000572845 6 6 -0.001428169 0.000015357 -0.000233845 7 1 0.000116334 0.000627204 -0.000673729 8 1 -0.001483071 -0.000956283 0.000843448 9 1 0.001369371 0.001035956 -0.000936483 10 1 0.001836963 -0.000853048 0.001241862 11 1 -0.000922244 -0.000098172 -0.000025654 12 1 0.001340218 -0.001199991 0.001551832 13 1 0.000112780 0.000665389 -0.000636685 14 1 0.001357474 -0.001385394 0.001371967 15 1 0.001854219 -0.001038451 0.001061997 16 1 -0.000925797 -0.000059988 0.000011390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002810945 RMS 0.001116589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002342598 RMS 0.000645914 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00585 0.01285 0.01389 0.01967 0.02435 Eigenvalues --- 0.04005 0.04109 0.05282 0.05344 0.06197 Eigenvalues --- 0.06246 0.06420 0.06471 0.06633 0.06745 Eigenvalues --- 0.07697 0.07875 0.08205 0.08287 0.08670 Eigenvalues --- 0.09855 0.10230 0.15033 0.15054 0.15982 Eigenvalues --- 0.17978 0.19255 0.29402 0.34401 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34595 0.36482 0.38556 0.39290 0.40588 Eigenvalues --- 0.42199 0.480181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21801 0.21801 0.21499 0.21499 0.21499 D40 D37 D16 D17 D33 1 0.21499 0.21196 0.21196 0.21074 0.21074 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 0.00302 0.00000 0.00585 2 R2 0.00409 0.00000 0.00129 0.01285 3 R3 0.00303 0.00000 0.00000 0.01389 4 R4 -0.05311 -0.00302 0.00000 0.01967 5 R5 0.00000 0.00000 -0.00064 0.02435 6 R6 0.58295 0.00000 0.00000 0.04005 7 R7 -0.00409 0.00000 0.00000 0.04109 8 R8 -0.00303 0.00000 0.00000 0.05282 9 R9 -0.05311 0.00302 0.00000 0.05344 10 R10 -0.00303 0.00000 -0.00068 0.06197 11 R11 -0.00409 0.00000 0.00000 0.06246 12 R12 0.05311 -0.00302 0.00000 0.06420 13 R13 0.00000 0.00000 -0.00007 0.06471 14 R14 0.00303 0.00000 0.00000 0.06633 15 R15 0.00409 0.00000 0.00000 0.06745 16 R16 -0.58295 0.00000 0.00059 0.07697 17 A1 -0.04456 -0.01090 0.00000 0.07875 18 A2 -0.01513 0.00933 0.00000 0.08205 19 A3 -0.02127 -0.00119 0.00000 0.08287 20 A4 0.00000 0.00000 0.00000 0.08670 21 A5 -0.00697 0.00425 0.00000 0.09855 22 A6 0.00697 -0.00425 0.00014 0.10230 23 A7 -0.10990 -0.00883 0.00000 0.15033 24 A8 0.04456 0.01090 0.00000 0.15054 25 A9 0.01513 -0.00933 0.00000 0.15982 26 A10 -0.04315 -0.01008 0.00101 0.17978 27 A11 -0.00067 0.01350 0.00000 0.19255 28 A12 0.02127 0.00119 0.00166 0.29402 29 A13 -0.10990 0.00883 0.00107 0.34401 30 A14 -0.00067 -0.01350 0.00000 0.34436 31 A15 -0.04315 0.01008 0.00000 0.34436 32 A16 0.01513 0.00933 0.00000 0.34436 33 A17 0.04456 -0.01090 0.00000 0.34441 34 A18 0.02127 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00697 0.00425 0.00000 0.34595 37 A21 -0.00697 -0.00425 -0.00485 0.36482 38 A22 -0.01513 -0.00933 0.00000 0.38556 39 A23 -0.04456 0.01090 -0.00095 0.39290 40 A24 -0.02127 0.00119 0.00000 0.40588 41 A25 0.10990 0.00883 0.00000 0.42199 42 A26 0.04315 0.01008 -0.00210 0.48018 43 A27 0.00067 -0.01350 0.000001000.00000 44 A28 0.10990 -0.00883 0.000001000.00000 45 A29 0.00067 0.01350 0.000001000.00000 46 A30 0.04315 -0.01008 0.000001000.00000 47 D1 0.16503 -0.08386 0.000001000.00000 48 D2 0.16367 -0.08303 0.000001000.00000 49 D3 -0.00551 -0.08976 0.000001000.00000 50 D4 -0.00686 -0.08893 0.000001000.00000 51 D5 0.05564 -0.09738 0.000001000.00000 52 D6 0.16503 -0.08386 0.000001000.00000 53 D7 -0.00551 -0.08976 0.000001000.00000 54 D8 0.05429 -0.09656 0.000001000.00000 55 D9 0.16367 -0.08303 0.000001000.00000 56 D10 -0.00686 -0.08893 0.000001000.00000 57 D11 0.00000 0.20347 0.000001000.00000 58 D12 -0.00357 0.21074 0.000001000.00000 59 D13 0.01272 0.20772 0.000001000.00000 60 D14 -0.01272 0.20772 0.000001000.00000 61 D15 -0.01629 0.21499 0.000001000.00000 62 D16 0.00000 0.21196 0.000001000.00000 63 D17 0.00357 0.21074 0.000001000.00000 64 D18 0.00000 0.21801 0.000001000.00000 65 D19 0.01629 0.21499 0.000001000.00000 66 D20 -0.05564 -0.09738 0.000001000.00000 67 D21 -0.05429 -0.09656 0.000001000.00000 68 D22 0.00551 -0.08976 0.000001000.00000 69 D23 0.00686 -0.08893 0.000001000.00000 70 D24 -0.16503 -0.08386 0.000001000.00000 71 D25 -0.16367 -0.08303 0.000001000.00000 72 D26 0.00551 -0.08976 0.000001000.00000 73 D27 -0.16503 -0.08386 0.000001000.00000 74 D28 0.00686 -0.08893 0.000001000.00000 75 D29 -0.16367 -0.08303 0.000001000.00000 76 D30 0.05564 -0.09738 0.000001000.00000 77 D31 0.05429 -0.09656 0.000001000.00000 78 D32 0.00000 0.20347 0.000001000.00000 79 D33 -0.00357 0.21074 0.000001000.00000 80 D34 0.01272 0.20772 0.000001000.00000 81 D35 -0.01272 0.20772 0.000001000.00000 82 D36 -0.01629 0.21499 0.000001000.00000 83 D37 0.00000 0.21196 0.000001000.00000 84 D38 0.00357 0.21074 0.000001000.00000 85 D39 0.00000 0.21801 0.000001000.00000 86 D40 0.01629 0.21499 0.000001000.00000 87 D41 -0.05564 -0.09738 0.000001000.00000 88 D42 -0.05429 -0.09656 0.000001000.00000 RFO step: Lambda0=5.849298790D-03 Lambda=-2.49677972D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00764515 RMS(Int)= 0.00006189 Iteration 2 RMS(Cart)= 0.00008941 RMS(Int)= 0.00002743 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002743 ClnCor: largest displacement from symmetrization is 1.07D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61193 -0.00014 0.00000 -0.00085 -0.00027 2.61166 R2 2.02997 -0.00018 0.00000 -0.00120 -0.00120 2.02877 R3 2.03590 -0.00234 0.00000 -0.00798 -0.01259 2.02331 R4 2.61193 -0.00014 0.00000 -0.00077 -0.00027 2.61166 R5 2.03475 -0.00045 0.00000 -0.00034 -0.00034 2.03441 R6 4.01129 0.00169 0.00000 0.03813 0.03752 4.04881 R7 2.02997 -0.00018 0.00000 -0.00120 -0.00120 2.02877 R8 2.03590 -0.00234 0.00000 -0.00798 -0.01259 2.02331 R9 2.61193 -0.00014 0.00000 -0.00085 -0.00027 2.61166 R10 2.03590 -0.00234 0.00000 -0.00798 -0.01259 2.02331 R11 2.02997 -0.00018 0.00000 -0.00120 -0.00120 2.02877 R12 2.61193 -0.00014 0.00000 -0.00077 -0.00027 2.61166 R13 2.03475 -0.00045 0.00000 -0.00034 -0.00034 2.03441 R14 2.03590 -0.00234 0.00000 -0.00798 -0.01259 2.02331 R15 2.02997 -0.00018 0.00000 -0.00120 -0.00120 2.02877 R16 4.01129 0.00169 0.00000 0.03813 0.03752 4.04881 A1 2.08617 -0.00003 0.00000 0.00552 0.00558 2.09175 A2 2.07123 0.00015 0.00000 0.00262 0.00533 2.07656 A3 2.00423 -0.00024 0.00000 0.00138 -0.00273 2.00150 A4 2.11848 0.00079 0.00000 0.00433 0.00259 2.12107 A5 2.05560 -0.00048 0.00000 -0.00119 -0.00021 2.05539 A6 2.05560 -0.00048 0.00000 -0.00107 -0.00021 2.05539 A7 1.80878 -0.00007 0.00000 -0.00909 -0.00914 1.79963 A8 2.08617 -0.00003 0.00000 0.00523 0.00558 2.09175 A9 2.07123 0.00015 0.00000 0.00287 0.00533 2.07656 A10 1.75980 0.00044 0.00000 -0.00355 -0.00294 1.75686 A11 1.60013 -0.00015 0.00000 -0.00575 -0.00423 1.59590 A12 2.00423 -0.00024 0.00000 0.00135 -0.00273 2.00150 A13 1.80878 -0.00007 0.00000 -0.00933 -0.00914 1.79963 A14 1.60013 -0.00015 0.00000 -0.00539 -0.00423 1.59590 A15 1.75980 0.00044 0.00000 -0.00381 -0.00294 1.75686 A16 2.07123 0.00015 0.00000 0.00262 0.00533 2.07656 A17 2.08617 -0.00003 0.00000 0.00552 0.00558 2.09175 A18 2.00423 -0.00024 0.00000 0.00138 -0.00273 2.00150 A19 2.11848 0.00079 0.00000 0.00433 0.00259 2.12107 A20 2.05560 -0.00048 0.00000 -0.00119 -0.00021 2.05539 A21 2.05560 -0.00048 0.00000 -0.00107 -0.00021 2.05539 A22 2.07123 0.00015 0.00000 0.00287 0.00533 2.07656 A23 2.08617 -0.00003 0.00000 0.00523 0.00558 2.09175 A24 2.00423 -0.00024 0.00000 0.00135 -0.00273 2.00150 A25 1.80878 -0.00007 0.00000 -0.00933 -0.00914 1.79963 A26 1.75980 0.00044 0.00000 -0.00381 -0.00294 1.75686 A27 1.60013 -0.00015 0.00000 -0.00539 -0.00423 1.59590 A28 1.80878 -0.00007 0.00000 -0.00909 -0.00914 1.79963 A29 1.60013 -0.00015 0.00000 -0.00575 -0.00423 1.59590 A30 1.75980 0.00044 0.00000 -0.00355 -0.00294 1.75686 D1 3.06261 0.00018 0.00000 0.00947 0.01018 3.07278 D2 0.27429 0.00082 0.00000 0.00312 0.00328 0.27757 D3 -0.61466 -0.00013 0.00000 0.02919 0.02633 -0.58833 D4 2.88021 0.00051 0.00000 0.02284 0.01943 2.89964 D5 -1.12398 0.00030 0.00000 -0.01556 -0.01761 -1.14159 D6 -3.06261 -0.00018 0.00000 -0.00727 -0.01018 -3.07278 D7 0.61466 0.00013 0.00000 -0.02684 -0.02633 0.58833 D8 1.66434 -0.00034 0.00000 -0.00923 -0.01071 1.65363 D9 -0.27429 -0.00082 0.00000 -0.00095 -0.00328 -0.27757 D10 -2.88021 -0.00051 0.00000 -0.02051 -0.01943 -2.89964 D11 0.00000 0.00000 0.00000 -0.00267 0.00000 0.00000 D12 2.09561 0.00010 0.00000 -0.00316 0.00277 2.09838 D13 -2.16851 -0.00013 0.00000 -0.00344 -0.00133 -2.16984 D14 2.16851 0.00013 0.00000 -0.00201 0.00133 2.16984 D15 -2.01906 0.00023 0.00000 -0.00250 0.00410 -2.01496 D16 0.00000 0.00000 0.00000 -0.00278 0.00000 0.00000 D17 -2.09561 -0.00010 0.00000 -0.00237 -0.00277 -2.09838 D18 0.00000 0.00000 0.00000 -0.00286 0.00000 0.00000 D19 2.01906 -0.00023 0.00000 -0.00314 -0.00410 2.01496 D20 1.12398 -0.00030 0.00000 0.01811 0.01761 1.14159 D21 -1.66434 0.00034 0.00000 0.01176 0.01071 -1.65363 D22 -0.61466 -0.00013 0.00000 0.02919 0.02633 -0.58833 D23 2.88021 0.00051 0.00000 0.02284 0.01943 2.89964 D24 3.06261 0.00018 0.00000 0.00947 0.01018 3.07278 D25 0.27429 0.00082 0.00000 0.00312 0.00328 0.27757 D26 0.61466 0.00013 0.00000 -0.02684 -0.02633 0.58833 D27 -3.06261 -0.00018 0.00000 -0.00727 -0.01018 -3.07278 D28 -2.88021 -0.00051 0.00000 -0.02051 -0.01943 -2.89964 D29 -0.27429 -0.00082 0.00000 -0.00095 -0.00328 -0.27757 D30 1.12398 -0.00030 0.00000 0.01811 0.01761 1.14159 D31 -1.66434 0.00034 0.00000 0.01176 0.01071 -1.65363 D32 0.00000 0.00000 0.00000 -0.00267 0.00000 0.00000 D33 -2.09561 -0.00010 0.00000 -0.00237 -0.00277 -2.09838 D34 2.16851 0.00013 0.00000 -0.00201 0.00133 2.16984 D35 -2.16851 -0.00013 0.00000 -0.00344 -0.00133 -2.16984 D36 2.01906 -0.00023 0.00000 -0.00314 -0.00410 2.01496 D37 0.00000 0.00000 0.00000 -0.00278 0.00000 0.00000 D38 2.09561 0.00010 0.00000 -0.00316 0.00277 2.09838 D39 0.00000 0.00000 0.00000 -0.00286 0.00000 0.00000 D40 -2.01906 0.00023 0.00000 -0.00250 0.00410 -2.01496 D41 -1.12398 0.00030 0.00000 -0.01556 -0.01761 -1.14159 D42 1.66434 -0.00034 0.00000 -0.00923 -0.01071 1.65363 Item Value Threshold Converged? Maximum Force 0.002343 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.028672 0.001800 NO RMS Displacement 0.008057 0.001200 NO Predicted change in Energy=-1.004177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728008 2.318764 1.389109 2 6 0 1.443887 1.329945 0.741220 3 6 0 0.888772 0.591435 -0.286621 4 6 0 -0.675004 -0.500757 0.689178 5 6 0 -0.577530 -0.081880 2.002589 6 6 0 -0.835767 1.226571 2.364909 7 1 0 1.163035 2.832608 2.225343 8 1 0 2.303802 0.921944 1.244280 9 1 0 0.004264 -0.684129 2.679197 10 1 0 -1.586723 1.773615 1.832756 11 1 0 -0.690644 1.537938 3.382042 12 1 0 0.016279 2.893205 0.832478 13 1 0 1.446435 -0.212396 -0.728703 14 1 0 0.186654 1.062606 -0.943437 15 1 0 -1.416349 -0.056983 0.056840 16 1 0 -0.407244 -1.507067 0.427996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382030 0.000000 3 C 2.411966 1.382030 0.000000 4 C 3.226150 2.800692 2.142537 0.000000 5 C 2.800692 2.769554 2.800692 1.382030 0.000000 6 C 2.142537 2.800692 3.226150 2.411966 1.382030 7 H 1.073578 2.130609 3.377579 4.104816 3.401974 8 H 2.110736 1.076563 2.110736 3.347462 3.144005 9 H 3.347462 3.144005 3.347462 2.110736 1.076563 10 H 2.419089 3.251599 3.466610 2.704028 2.119003 11 H 2.567887 3.401974 4.104816 3.377579 2.130609 12 H 1.070691 2.119003 2.704028 3.466610 3.251599 13 H 3.377579 2.130609 1.073578 2.567887 3.401974 14 H 2.704028 2.119003 1.070691 2.419089 3.251599 15 H 3.466610 3.251599 2.419089 1.070691 2.119003 16 H 4.104816 3.401974 2.567887 1.073578 2.130609 6 7 8 9 10 6 C 0.000000 7 H 2.567887 0.000000 8 H 3.347462 2.431969 0.000000 9 H 2.110736 3.730439 3.150608 0.000000 10 H 1.070691 2.972669 4.025895 3.047656 0.000000 11 H 1.073578 2.539734 3.730439 2.431969 1.805212 12 H 2.419089 1.805212 3.047656 4.025895 2.196281 13 H 4.104816 4.251912 2.431969 3.730439 4.439072 14 H 3.466610 3.758642 3.047656 4.025895 3.370111 15 H 2.704028 4.439072 4.025895 3.047656 2.556168 16 H 3.377579 4.952677 3.730439 2.431969 3.758642 11 12 13 14 15 11 H 0.000000 12 H 2.972669 0.000000 13 H 4.952677 3.758642 0.000000 14 H 4.439072 2.556168 1.805212 0.000000 15 H 3.758642 3.370111 2.972669 2.196281 0.000000 16 H 4.251912 4.439072 2.539734 2.972669 1.805212 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 1.205983 1.071268 0.180048 2 6 0 0.000000 1.384777 -0.417718 3 6 0 -1.205983 1.071268 0.180048 4 6 0 -1.205983 -1.071268 0.180048 5 6 0 0.000000 -1.384777 -0.417718 6 6 0 1.205983 -1.071268 0.180048 7 1 0 2.125956 1.269867 -0.336459 8 1 0 0.000000 1.575304 -1.477287 9 1 0 0.000000 -1.575304 -1.477287 10 1 0 1.278084 -1.098141 1.247970 11 1 0 2.125956 -1.269867 -0.336459 12 1 0 1.278084 1.098141 1.247970 13 1 0 -2.125956 1.269867 -0.336459 14 1 0 -1.278084 1.098141 1.247970 15 1 0 -1.278084 -1.098141 1.247970 16 1 0 -2.125956 -1.269867 -0.336459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5330331 3.7618280 2.3828676 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8780746215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602672150 A.U. after 9 cycles Convg = 0.6349D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001945498 -0.002784436 0.001659043 2 6 0.000800616 0.002710260 -0.002716904 3 6 0.001816044 -0.001393512 0.003008418 4 6 0.002918214 -0.000623720 0.002320661 5 6 -0.003875428 -0.000555643 0.000200958 6 6 0.003047668 -0.002014644 0.000971286 7 1 0.000667916 0.000173098 -0.000168976 8 1 -0.001103083 -0.000607825 0.000520715 9 1 0.000870652 0.000770697 -0.000710901 10 1 -0.001736460 0.001246244 -0.001547695 11 1 -0.000284844 -0.000492341 0.000425549 12 1 -0.001842707 0.001172038 -0.001481396 13 1 0.000662857 0.000227456 -0.000116242 14 1 -0.001851644 0.001268052 -0.001388250 15 1 -0.001745396 0.001342259 -0.001454548 16 1 -0.000289903 -0.000437984 0.000478282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003875428 RMS 0.001590901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002623882 RMS 0.000708102 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00585 0.01208 0.01407 0.01807 0.01963 Eigenvalues --- 0.04019 0.04069 0.05253 0.05353 0.06131 Eigenvalues --- 0.06271 0.06395 0.06528 0.06574 0.06728 Eigenvalues --- 0.07613 0.07871 0.08181 0.08269 0.08659 Eigenvalues --- 0.09777 0.10225 0.15071 0.15088 0.15839 Eigenvalues --- 0.18051 0.19182 0.29594 0.34417 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34595 0.37068 0.38559 0.39480 0.40581 Eigenvalues --- 0.42230 0.480921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21823 0.21823 0.21520 0.21520 0.21520 D15 D37 D16 D33 D17 1 0.21520 0.21217 0.21217 0.21076 0.21076 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 0.00304 0.00000 0.00585 2 R2 0.00409 0.00000 -0.00010 0.01208 3 R3 0.00303 0.00000 0.00000 0.01407 4 R4 -0.05322 -0.00304 -0.00048 0.01807 5 R5 0.00000 0.00000 0.00000 0.01963 6 R6 0.58262 0.00000 0.00000 0.04019 7 R7 -0.00409 0.00000 0.00000 0.04069 8 R8 -0.00303 0.00000 0.00000 0.05253 9 R9 -0.05322 0.00304 0.00000 0.05353 10 R10 -0.00303 0.00000 0.00069 0.06131 11 R11 -0.00409 0.00000 0.00000 0.06271 12 R12 0.05322 -0.00304 0.00000 0.06395 13 R13 0.00000 0.00000 -0.00009 0.06528 14 R14 0.00303 0.00000 0.00000 0.06574 15 R15 0.00409 0.00000 0.00000 0.06728 16 R16 -0.58262 0.00000 -0.00016 0.07613 17 A1 -0.04343 -0.01102 0.00000 0.07871 18 A2 -0.01406 0.00949 0.00000 0.08181 19 A3 -0.02050 -0.00120 0.00000 0.08269 20 A4 0.00000 0.00000 0.00000 0.08659 21 A5 -0.00714 0.00415 0.00000 0.09777 22 A6 0.00714 -0.00415 -0.00045 0.10225 23 A7 -0.10978 -0.00896 0.00000 0.15071 24 A8 0.04343 0.01102 0.00000 0.15088 25 A9 0.01406 -0.00949 0.00000 0.15839 26 A10 -0.04261 -0.01020 0.00161 0.18051 27 A11 -0.00042 0.01363 0.00000 0.19182 28 A12 0.02050 0.00120 0.00119 0.29594 29 A13 -0.10978 0.00896 -0.00098 0.34417 30 A14 -0.00042 -0.01363 0.00000 0.34436 31 A15 -0.04261 0.01020 0.00000 0.34436 32 A16 0.01406 0.00949 0.00000 0.34436 33 A17 0.04343 -0.01102 0.00000 0.34441 34 A18 0.02050 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00714 0.00415 0.00000 0.34595 37 A21 -0.00714 -0.00415 0.00507 0.37068 38 A22 -0.01406 -0.00949 0.00000 0.38559 39 A23 -0.04343 0.01102 -0.00166 0.39480 40 A24 -0.02050 0.00120 0.00000 0.40581 41 A25 0.10978 0.00896 0.00000 0.42230 42 A26 0.04261 0.01020 -0.00312 0.48092 43 A27 0.00042 -0.01363 0.000001000.00000 44 A28 0.10978 -0.00896 0.000001000.00000 45 A29 0.00042 0.01363 0.000001000.00000 46 A30 0.04261 -0.01020 0.000001000.00000 47 D1 0.16560 -0.08350 0.000001000.00000 48 D2 0.16424 -0.08271 0.000001000.00000 49 D3 -0.00574 -0.08958 0.000001000.00000 50 D4 -0.00709 -0.08880 0.000001000.00000 51 D5 0.05587 -0.09734 0.000001000.00000 52 D6 0.16560 -0.08350 0.000001000.00000 53 D7 -0.00574 -0.08958 0.000001000.00000 54 D8 0.05452 -0.09655 0.000001000.00000 55 D9 0.16424 -0.08271 0.000001000.00000 56 D10 -0.00709 -0.08880 0.000001000.00000 57 D11 0.00000 0.20330 0.000001000.00000 58 D12 -0.00358 0.21076 0.000001000.00000 59 D13 0.01232 0.20773 0.000001000.00000 60 D14 -0.01232 0.20773 0.000001000.00000 61 D15 -0.01590 0.21520 0.000001000.00000 62 D16 0.00000 0.21217 0.000001000.00000 63 D17 0.00358 0.21076 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01590 0.21520 0.000001000.00000 66 D20 -0.05587 -0.09734 0.000001000.00000 67 D21 -0.05452 -0.09655 0.000001000.00000 68 D22 0.00574 -0.08958 0.000001000.00000 69 D23 0.00709 -0.08880 0.000001000.00000 70 D24 -0.16560 -0.08350 0.000001000.00000 71 D25 -0.16424 -0.08271 0.000001000.00000 72 D26 0.00574 -0.08958 0.000001000.00000 73 D27 -0.16560 -0.08350 0.000001000.00000 74 D28 0.00709 -0.08880 0.000001000.00000 75 D29 -0.16424 -0.08271 0.000001000.00000 76 D30 0.05587 -0.09734 0.000001000.00000 77 D31 0.05452 -0.09655 0.000001000.00000 78 D32 0.00000 0.20330 0.000001000.00000 79 D33 -0.00358 0.21076 0.000001000.00000 80 D34 0.01232 0.20773 0.000001000.00000 81 D35 -0.01232 0.20773 0.000001000.00000 82 D36 -0.01590 0.21520 0.000001000.00000 83 D37 0.00000 0.21217 0.000001000.00000 84 D38 0.00358 0.21076 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01590 0.21520 0.000001000.00000 87 D41 -0.05587 -0.09734 0.000001000.00000 88 D42 -0.05452 -0.09655 0.000001000.00000 RFO step: Lambda0=5.847366404D-03 Lambda=-1.42409221D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00296900 RMS(Int)= 0.00000936 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 ClnCor: largest displacement from symmetrization is 7.57D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61166 -0.00125 0.00000 -0.00161 -0.00119 2.61046 R2 2.02877 0.00022 0.00000 0.00038 0.00038 2.02915 R3 2.02331 0.00262 0.00000 0.00687 0.00361 2.02692 R4 2.61166 -0.00125 0.00000 -0.00155 -0.00119 2.61046 R5 2.03441 -0.00041 0.00000 0.00012 0.00012 2.03453 R6 4.04881 0.00075 0.00000 -0.00209 -0.00253 4.04628 R7 2.02877 0.00022 0.00000 0.00038 0.00038 2.02915 R8 2.02331 0.00262 0.00000 0.00687 0.00361 2.02692 R9 2.61166 -0.00125 0.00000 -0.00161 -0.00119 2.61046 R10 2.02331 0.00262 0.00000 0.00687 0.00361 2.02692 R11 2.02877 0.00022 0.00000 0.00038 0.00038 2.02915 R12 2.61166 -0.00125 0.00000 -0.00155 -0.00119 2.61046 R13 2.03441 -0.00041 0.00000 0.00012 0.00012 2.03453 R14 2.02331 0.00262 0.00000 0.00687 0.00361 2.02692 R15 2.02877 0.00022 0.00000 0.00038 0.00038 2.02915 R16 4.04881 0.00075 0.00000 -0.00209 -0.00253 4.04628 A1 2.09175 -0.00035 0.00000 -0.00166 -0.00157 2.09018 A2 2.07656 -0.00004 0.00000 -0.00181 0.00016 2.07672 A3 2.00150 0.00020 0.00000 0.00309 0.00022 2.00172 A4 2.12107 0.00035 0.00000 -0.00155 -0.00279 2.11828 A5 2.05539 -0.00029 0.00000 -0.00083 -0.00016 2.05522 A6 2.05539 -0.00029 0.00000 -0.00076 -0.00016 2.05522 A7 1.79963 0.00026 0.00000 0.00182 0.00179 1.80142 A8 2.09175 -0.00035 0.00000 -0.00186 -0.00157 2.09018 A9 2.07656 -0.00004 0.00000 -0.00163 0.00016 2.07672 A10 1.75686 0.00049 0.00000 0.00082 0.00123 1.75808 A11 1.59590 -0.00035 0.00000 -0.00166 -0.00060 1.59530 A12 2.00150 0.00020 0.00000 0.00307 0.00022 2.00172 A13 1.79963 0.00026 0.00000 0.00165 0.00179 1.80142 A14 1.59590 -0.00035 0.00000 -0.00141 -0.00060 1.59530 A15 1.75686 0.00049 0.00000 0.00064 0.00123 1.75808 A16 2.07656 -0.00004 0.00000 -0.00181 0.00016 2.07672 A17 2.09175 -0.00035 0.00000 -0.00166 -0.00157 2.09018 A18 2.00150 0.00020 0.00000 0.00309 0.00022 2.00172 A19 2.12107 0.00035 0.00000 -0.00155 -0.00279 2.11828 A20 2.05539 -0.00029 0.00000 -0.00083 -0.00016 2.05522 A21 2.05539 -0.00029 0.00000 -0.00076 -0.00016 2.05522 A22 2.07656 -0.00004 0.00000 -0.00163 0.00016 2.07672 A23 2.09175 -0.00035 0.00000 -0.00186 -0.00157 2.09018 A24 2.00150 0.00020 0.00000 0.00307 0.00022 2.00172 A25 1.79963 0.00026 0.00000 0.00165 0.00179 1.80142 A26 1.75686 0.00049 0.00000 0.00064 0.00123 1.75808 A27 1.59590 -0.00035 0.00000 -0.00141 -0.00060 1.59530 A28 1.79963 0.00026 0.00000 0.00182 0.00179 1.80142 A29 1.59590 -0.00035 0.00000 -0.00166 -0.00060 1.59530 A30 1.75686 0.00049 0.00000 0.00082 0.00123 1.75808 D1 3.07278 -0.00009 0.00000 -0.00067 -0.00015 3.07263 D2 0.27757 0.00071 0.00000 0.00973 0.00985 0.28742 D3 -0.58833 -0.00045 0.00000 -0.00057 -0.00261 -0.59094 D4 2.89964 0.00036 0.00000 0.00982 0.00740 2.90704 D5 -1.14159 0.00072 0.00000 0.00366 0.00220 -1.13939 D6 -3.07278 0.00009 0.00000 0.00222 0.00015 -3.07263 D7 0.58833 0.00045 0.00000 0.00224 0.00261 0.59094 D8 1.65363 -0.00008 0.00000 -0.00676 -0.00781 1.64582 D9 -0.27757 -0.00071 0.00000 -0.00819 -0.00985 -0.28742 D10 -2.89964 -0.00036 0.00000 -0.00818 -0.00740 -2.90704 D11 0.00000 0.00000 0.00000 -0.00189 0.00000 0.00000 D12 2.09838 -0.00010 0.00000 -0.00390 0.00029 2.09867 D13 -2.16984 0.00008 0.00000 -0.00097 0.00052 -2.16932 D14 2.16984 -0.00008 0.00000 -0.00289 -0.00052 2.16932 D15 -2.01496 -0.00018 0.00000 -0.00490 -0.00024 -2.01520 D16 0.00000 0.00000 0.00000 -0.00197 0.00000 0.00000 D17 -2.09838 0.00010 0.00000 -0.00002 -0.00029 -2.09867 D18 0.00000 0.00000 0.00000 -0.00203 0.00000 0.00000 D19 2.01496 0.00018 0.00000 0.00090 0.00024 2.01520 D20 1.14159 -0.00072 0.00000 -0.00185 -0.00220 1.13939 D21 -1.65363 0.00008 0.00000 0.00855 0.00781 -1.64582 D22 -0.58833 -0.00045 0.00000 -0.00057 -0.00261 -0.59094 D23 2.89964 0.00036 0.00000 0.00982 0.00740 2.90704 D24 3.07278 -0.00009 0.00000 -0.00067 -0.00015 3.07263 D25 0.27757 0.00071 0.00000 0.00973 0.00985 0.28742 D26 0.58833 0.00045 0.00000 0.00224 0.00261 0.59094 D27 -3.07278 0.00009 0.00000 0.00222 0.00015 -3.07263 D28 -2.89964 -0.00036 0.00000 -0.00818 -0.00740 -2.90704 D29 -0.27757 -0.00071 0.00000 -0.00819 -0.00985 -0.28742 D30 1.14159 -0.00072 0.00000 -0.00185 -0.00220 1.13939 D31 -1.65363 0.00008 0.00000 0.00855 0.00781 -1.64582 D32 0.00000 0.00000 0.00000 -0.00189 0.00000 0.00000 D33 -2.09838 0.00010 0.00000 -0.00002 -0.00029 -2.09867 D34 2.16984 -0.00008 0.00000 -0.00289 -0.00052 2.16932 D35 -2.16984 0.00008 0.00000 -0.00097 0.00052 -2.16932 D36 2.01496 0.00018 0.00000 0.00090 0.00024 2.01520 D37 0.00000 0.00000 0.00000 -0.00197 0.00000 0.00000 D38 2.09838 -0.00010 0.00000 -0.00390 0.00029 2.09867 D39 0.00000 0.00000 0.00000 -0.00203 0.00000 0.00000 D40 -2.01496 -0.00018 0.00000 -0.00490 -0.00024 -2.01520 D41 -1.14159 0.00072 0.00000 0.00366 0.00220 -1.13939 D42 1.65363 -0.00008 0.00000 -0.00676 -0.00781 1.64582 Item Value Threshold Converged? Maximum Force 0.002624 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.008419 0.001800 NO RMS Displacement 0.002153 0.001200 NO Predicted change in Energy=-5.856005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727511 2.317430 1.388287 2 6 0 1.445185 1.330661 0.740605 3 6 0 0.888075 0.592240 -0.285369 4 6 0 -0.674725 -0.499271 0.689822 5 6 0 -0.578557 -0.082786 2.003425 6 6 0 -0.835289 1.225919 2.363478 7 1 0 1.163358 2.832108 2.223840 8 1 0 2.301246 0.918830 1.247245 9 1 0 0.008719 -0.682346 2.677787 10 1 0 -1.587118 1.773947 1.829725 11 1 0 -0.691291 1.536759 3.381146 12 1 0 0.014043 2.892251 0.830597 13 1 0 1.446569 -0.210858 -0.728227 14 1 0 0.184172 1.064290 -0.942760 15 1 0 -1.416989 -0.054014 0.056368 16 1 0 -0.408080 -1.506206 0.429078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381398 0.000000 3 C 2.408980 1.381398 0.000000 4 C 3.223030 2.800937 2.141200 0.000000 5 C 2.800937 2.772738 2.800937 1.381398 0.000000 6 C 2.141200 2.800937 3.223030 2.408980 1.381398 7 H 1.073781 2.129261 3.374747 4.102419 3.402860 8 H 2.110123 1.076629 2.110123 3.343372 3.141386 9 H 3.343372 3.141386 3.343372 2.110123 1.076629 10 H 2.418212 3.252314 3.463616 2.701733 2.120101 11 H 2.567865 3.402860 4.102419 3.374747 2.129261 12 H 1.072601 2.120101 2.701733 3.463616 3.252314 13 H 3.374747 2.129261 1.073781 2.567865 3.402860 14 H 2.701733 2.120101 1.072601 2.418212 3.252314 15 H 3.463616 3.252314 2.418212 1.072601 2.120101 16 H 4.102419 3.402860 2.567865 1.073781 2.129261 6 7 8 9 10 6 C 0.000000 7 H 2.567865 0.000000 8 H 3.343372 2.430876 0.000000 9 H 2.110123 3.727016 3.141003 0.000000 10 H 1.072601 2.973240 4.023666 3.049473 0.000000 11 H 1.073781 2.541064 3.727016 2.430876 1.807117 12 H 2.418212 1.807117 3.049473 4.023666 2.193759 13 H 4.102419 4.249065 2.430876 3.727016 4.436872 14 H 3.463616 3.756507 3.049473 4.023666 3.365674 15 H 2.701733 4.436872 4.023666 3.049473 2.552486 16 H 3.374747 4.950915 3.727016 2.430876 3.756507 11 12 13 14 15 11 H 0.000000 12 H 2.973240 0.000000 13 H 4.950915 3.756507 0.000000 14 H 4.436872 2.552486 1.807117 0.000000 15 H 3.756507 3.365674 2.973240 2.193759 0.000000 16 H 4.249065 4.436872 2.541064 2.973240 1.807117 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 1.204490 1.070600 0.180020 2 6 0 0.000000 1.386369 -0.418105 3 6 0 -1.204490 1.070600 0.180020 4 6 0 -1.204490 -1.070600 0.180020 5 6 0 0.000000 -1.386369 -0.418105 6 6 0 1.204490 -1.070600 0.180020 7 1 0 2.124532 1.270532 -0.336269 8 1 0 0.000000 1.570501 -1.478871 9 1 0 0.000000 -1.570501 -1.478871 10 1 0 1.276243 -1.096879 1.249896 11 1 0 2.124532 -1.270532 -0.336269 12 1 0 1.276243 1.096879 1.249896 13 1 0 -2.124532 1.270532 -0.336269 14 1 0 -1.276243 1.096879 1.249896 15 1 0 -1.276243 -1.096879 1.249896 16 1 0 -2.124532 -1.270532 -0.336269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5403865 3.7607671 2.3852714 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9344599050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602742753 A.U. after 8 cycles Convg = 0.5772D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001119631 -0.001122126 0.001661586 2 6 0.000127076 0.001941174 -0.001988754 3 6 0.001156445 -0.001517673 0.001277854 4 6 0.001903235 -0.000996091 0.000811856 5 6 -0.002774971 -0.000085711 -0.000177870 6 6 0.001866421 -0.000600543 0.001195588 7 1 0.000368798 0.000200772 -0.000168178 8 1 -0.000828355 -0.000282779 0.000212017 9 1 0.000405572 0.000579036 -0.000557956 10 1 -0.000827572 0.000405029 -0.000716225 11 1 -0.000285338 -0.000256098 0.000240003 12 1 -0.000723416 0.000477775 -0.000781219 13 1 0.000369112 0.000197394 -0.000171455 14 1 -0.000743729 0.000696031 -0.000569483 15 1 -0.000847886 0.000623285 -0.000504489 16 1 -0.000285023 -0.000259475 0.000236726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002774971 RMS 0.000962436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001143433 RMS 0.000402728 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00584 0.01065 0.01405 0.01850 0.01971 Eigenvalues --- 0.04014 0.04079 0.05255 0.05351 0.06128 Eigenvalues --- 0.06270 0.06402 0.06539 0.06576 0.06729 Eigenvalues --- 0.07601 0.07866 0.08186 0.08274 0.08664 Eigenvalues --- 0.09791 0.10231 0.15018 0.15036 0.15867 Eigenvalues --- 0.17434 0.19185 0.28987 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34441 Eigenvalues --- 0.34595 0.37889 0.38569 0.39192 0.40577 Eigenvalues --- 0.42223 0.472841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21825 0.21825 0.21520 0.21520 0.21520 D15 D37 D16 D33 D17 1 0.21520 0.21216 0.21216 0.21084 0.21084 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 0.00304 0.00000 0.00584 2 R2 0.00409 0.00000 0.00081 0.01065 3 R3 0.00303 0.00000 0.00000 0.01405 4 R4 -0.05322 -0.00304 0.00013 0.01850 5 R5 0.00000 0.00000 0.00000 0.01971 6 R6 0.58258 0.00000 0.00000 0.04014 7 R7 -0.00409 0.00000 0.00000 0.04079 8 R8 -0.00303 0.00000 0.00000 0.05255 9 R9 -0.05322 0.00304 0.00000 0.05351 10 R10 -0.00303 0.00000 0.00050 0.06128 11 R11 -0.00409 0.00000 0.00000 0.06270 12 R12 0.05322 -0.00304 0.00000 0.06402 13 R13 0.00000 0.00000 -0.00012 0.06539 14 R14 0.00303 0.00000 0.00000 0.06576 15 R15 0.00409 0.00000 0.00000 0.06729 16 R16 -0.58258 0.00000 0.00008 0.07601 17 A1 -0.04366 -0.01097 0.00000 0.07866 18 A2 -0.01417 0.00944 0.00000 0.08186 19 A3 -0.02059 -0.00119 0.00000 0.08274 20 A4 0.00000 0.00000 0.00000 0.08664 21 A5 -0.00707 0.00427 0.00000 0.09791 22 A6 0.00707 -0.00427 -0.00013 0.10231 23 A7 -0.10983 -0.00894 0.00000 0.15018 24 A8 0.04366 0.01097 0.00000 0.15036 25 A9 0.01417 -0.00944 0.00000 0.15867 26 A10 -0.04263 -0.01018 0.00059 0.17434 27 A11 -0.00047 0.01361 0.00000 0.19185 28 A12 0.02059 0.00119 0.00200 0.28987 29 A13 -0.10983 0.00894 0.00000 0.34436 30 A14 -0.00047 -0.01361 0.00000 0.34436 31 A15 -0.04263 0.01018 0.00000 0.34436 32 A16 0.01417 0.00944 -0.00034 0.34441 33 A17 0.04366 -0.01097 0.00000 0.34441 34 A18 0.02059 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00707 0.00427 0.00000 0.34595 37 A21 -0.00707 -0.00427 0.00256 0.37889 38 A22 -0.01417 -0.00944 0.00000 0.38569 39 A23 -0.04366 0.01097 -0.00103 0.39192 40 A24 -0.02059 0.00119 0.00000 0.40577 41 A25 0.10983 0.00894 0.00000 0.42223 42 A26 0.04263 0.01018 -0.00111 0.47284 43 A27 0.00047 -0.01361 0.000001000.00000 44 A28 0.10983 -0.00894 0.000001000.00000 45 A29 0.00047 0.01361 0.000001000.00000 46 A30 0.04263 -0.01018 0.000001000.00000 47 D1 0.16554 -0.08347 0.000001000.00000 48 D2 0.16415 -0.08264 0.000001000.00000 49 D3 -0.00569 -0.08951 0.000001000.00000 50 D4 -0.00707 -0.08867 0.000001000.00000 51 D5 0.05602 -0.09726 0.000001000.00000 52 D6 0.16554 -0.08347 0.000001000.00000 53 D7 -0.00569 -0.08951 0.000001000.00000 54 D8 0.05464 -0.09642 0.000001000.00000 55 D9 0.16415 -0.08264 0.000001000.00000 56 D10 -0.00707 -0.08867 0.000001000.00000 57 D11 0.00000 0.20344 0.000001000.00000 58 D12 -0.00354 0.21084 0.000001000.00000 59 D13 0.01244 0.20780 0.000001000.00000 60 D14 -0.01244 0.20780 0.000001000.00000 61 D15 -0.01598 0.21520 0.000001000.00000 62 D16 0.00000 0.21216 0.000001000.00000 63 D17 0.00354 0.21084 0.000001000.00000 64 D18 0.00000 0.21825 0.000001000.00000 65 D19 0.01598 0.21520 0.000001000.00000 66 D20 -0.05602 -0.09726 0.000001000.00000 67 D21 -0.05464 -0.09642 0.000001000.00000 68 D22 0.00569 -0.08951 0.000001000.00000 69 D23 0.00707 -0.08867 0.000001000.00000 70 D24 -0.16554 -0.08347 0.000001000.00000 71 D25 -0.16415 -0.08264 0.000001000.00000 72 D26 0.00569 -0.08951 0.000001000.00000 73 D27 -0.16554 -0.08347 0.000001000.00000 74 D28 0.00707 -0.08867 0.000001000.00000 75 D29 -0.16415 -0.08264 0.000001000.00000 76 D30 0.05602 -0.09726 0.000001000.00000 77 D31 0.05464 -0.09642 0.000001000.00000 78 D32 0.00000 0.20344 0.000001000.00000 79 D33 -0.00354 0.21084 0.000001000.00000 80 D34 0.01244 0.20780 0.000001000.00000 81 D35 -0.01244 0.20780 0.000001000.00000 82 D36 -0.01598 0.21520 0.000001000.00000 83 D37 0.00000 0.21216 0.000001000.00000 84 D38 0.00354 0.21084 0.000001000.00000 85 D39 0.00000 0.21825 0.000001000.00000 86 D40 0.01598 0.21520 0.000001000.00000 87 D41 -0.05602 -0.09726 0.000001000.00000 88 D42 -0.05464 -0.09642 0.000001000.00000 RFO step: Lambda0=5.839649419D-03 Lambda=-1.04743953D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01013077 RMS(Int)= 0.00006906 Iteration 2 RMS(Cart)= 0.00007408 RMS(Int)= 0.00002265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002265 ClnCor: largest displacement from symmetrization is 5.36D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 -0.00025 0.00000 0.00189 -0.00105 2.60942 R2 2.02915 0.00012 0.00000 0.00041 0.00041 2.02956 R3 2.02692 0.00114 0.00000 0.00244 0.02555 2.05247 R4 2.61046 -0.00025 0.00000 0.00149 -0.00105 2.60942 R5 2.03453 -0.00045 0.00000 -0.00025 -0.00028 2.03425 R6 4.04628 0.00058 0.00000 -0.00881 -0.00582 4.04047 R7 2.02915 0.00012 0.00000 0.00041 0.00041 2.02956 R8 2.02692 0.00114 0.00000 0.00244 0.02555 2.05247 R9 2.61046 -0.00025 0.00000 0.00189 -0.00105 2.60942 R10 2.02692 0.00114 0.00000 0.00244 0.02555 2.05247 R11 2.02915 0.00012 0.00000 0.00041 0.00041 2.02956 R12 2.61046 -0.00025 0.00000 0.00149 -0.00105 2.60942 R13 2.03453 -0.00045 0.00000 -0.00025 -0.00028 2.03425 R14 2.02692 0.00114 0.00000 0.00244 0.02555 2.05247 R15 2.02915 0.00012 0.00000 0.00041 0.00041 2.02956 R16 4.04628 0.00058 0.00000 -0.00881 -0.00582 4.04047 A1 2.09018 -0.00011 0.00000 -0.00122 -0.00186 2.08833 A2 2.07672 -0.00013 0.00000 -0.00266 -0.01643 2.06029 A3 2.00172 0.00010 0.00000 -0.00008 0.02008 2.02180 A4 2.11828 0.00110 0.00000 0.00305 0.01155 2.12983 A5 2.05522 -0.00061 0.00000 -0.00489 -0.00983 2.04539 A6 2.05522 -0.00061 0.00000 -0.00545 -0.00983 2.04539 A7 1.80142 -0.00003 0.00000 0.00091 0.00115 1.80258 A8 2.09018 -0.00011 0.00000 0.00022 -0.00186 2.08833 A9 2.07672 -0.00013 0.00000 -0.00390 -0.01643 2.06029 A10 1.75808 0.00044 0.00000 0.00304 0.00016 1.75824 A11 1.59530 -0.00011 0.00000 0.00318 -0.00428 1.59102 A12 2.00172 0.00010 0.00000 0.00008 0.02008 2.02180 A13 1.80142 -0.00003 0.00000 0.00208 0.00115 1.80258 A14 1.59530 -0.00011 0.00000 0.00140 -0.00428 1.59102 A15 1.75808 0.00044 0.00000 0.00437 0.00016 1.75824 A16 2.07672 -0.00013 0.00000 -0.00266 -0.01643 2.06029 A17 2.09018 -0.00011 0.00000 -0.00122 -0.00186 2.08833 A18 2.00172 0.00010 0.00000 -0.00008 0.02008 2.02180 A19 2.11828 0.00110 0.00000 0.00305 0.01155 2.12983 A20 2.05522 -0.00061 0.00000 -0.00489 -0.00983 2.04539 A21 2.05522 -0.00061 0.00000 -0.00545 -0.00983 2.04539 A22 2.07672 -0.00013 0.00000 -0.00390 -0.01643 2.06029 A23 2.09018 -0.00011 0.00000 0.00022 -0.00186 2.08833 A24 2.00172 0.00010 0.00000 0.00008 0.02008 2.02180 A25 1.80142 -0.00003 0.00000 0.00208 0.00115 1.80258 A26 1.75808 0.00044 0.00000 0.00437 0.00016 1.75824 A27 1.59530 -0.00011 0.00000 0.00140 -0.00428 1.59102 A28 1.80142 -0.00003 0.00000 0.00091 0.00115 1.80258 A29 1.59530 -0.00011 0.00000 0.00318 -0.00428 1.59102 A30 1.75808 0.00044 0.00000 0.00304 0.00016 1.75824 D1 3.07263 -0.00007 0.00000 -0.00480 -0.00859 3.06404 D2 0.28742 0.00046 0.00000 0.01934 0.01835 0.30577 D3 -0.59094 -0.00034 0.00000 -0.01317 0.00097 -0.58997 D4 2.90704 0.00018 0.00000 0.01098 0.02791 2.93494 D5 -1.13939 0.00054 0.00000 -0.00164 0.00873 -1.13066 D6 -3.07263 0.00007 0.00000 -0.00616 0.00859 -3.06404 D7 0.59094 0.00034 0.00000 0.00141 -0.00097 0.58997 D8 1.64582 0.00001 0.00000 -0.02568 -0.01821 1.62761 D9 -0.28742 -0.00046 0.00000 -0.03019 -0.01835 -0.30577 D10 -2.90704 -0.00018 0.00000 -0.02262 -0.02791 -2.93494 D11 0.00000 0.00000 0.00000 0.01336 0.00000 0.00000 D12 2.09867 -0.00017 0.00000 0.01134 -0.01811 2.08056 D13 -2.16932 -0.00005 0.00000 0.01208 0.00153 -2.16779 D14 2.16932 0.00005 0.00000 0.01521 -0.00153 2.16779 D15 -2.01520 -0.00012 0.00000 0.01319 -0.01964 -2.03484 D16 0.00000 0.00000 0.00000 0.01393 0.00000 0.00000 D17 -2.09867 0.00017 0.00000 0.01635 0.01811 -2.08056 D18 0.00000 0.00000 0.00000 0.01433 0.00000 0.00000 D19 2.01520 0.00012 0.00000 0.01508 0.01964 2.03484 D20 1.13939 -0.00054 0.00000 -0.01113 -0.00873 1.13066 D21 -1.64582 -0.00001 0.00000 0.01301 0.01821 -1.62761 D22 -0.59094 -0.00034 0.00000 -0.01317 0.00097 -0.58997 D23 2.90704 0.00018 0.00000 0.01098 0.02791 2.93494 D24 3.07263 -0.00007 0.00000 -0.00480 -0.00859 3.06404 D25 0.28742 0.00046 0.00000 0.01934 0.01835 0.30577 D26 0.59094 0.00034 0.00000 0.00141 -0.00097 0.58997 D27 -3.07263 0.00007 0.00000 -0.00616 0.00859 -3.06404 D28 -2.90704 -0.00018 0.00000 -0.02262 -0.02791 -2.93494 D29 -0.28742 -0.00046 0.00000 -0.03019 -0.01835 -0.30577 D30 1.13939 -0.00054 0.00000 -0.01113 -0.00873 1.13066 D31 -1.64582 -0.00001 0.00000 0.01301 0.01821 -1.62761 D32 0.00000 0.00000 0.00000 0.01336 0.00000 0.00000 D33 -2.09867 0.00017 0.00000 0.01635 0.01811 -2.08056 D34 2.16932 0.00005 0.00000 0.01521 -0.00153 2.16779 D35 -2.16932 -0.00005 0.00000 0.01208 0.00153 -2.16779 D36 2.01520 0.00012 0.00000 0.01508 0.01964 2.03484 D37 0.00000 0.00000 0.00000 0.01393 0.00000 0.00000 D38 2.09867 -0.00017 0.00000 0.01134 -0.01811 2.08056 D39 0.00000 0.00000 0.00000 0.01433 0.00000 0.00000 D40 -2.01520 -0.00012 0.00000 0.01319 -0.01964 -2.03484 D41 -1.13939 0.00054 0.00000 -0.00164 0.00873 -1.13066 D42 1.64582 0.00001 0.00000 -0.02568 -0.01821 1.62761 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.026095 0.001800 NO RMS Displacement 0.009869 0.001200 NO Predicted change in Energy= 5.956091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730746 2.315869 1.395103 2 6 0 1.443591 1.331661 0.739422 3 6 0 0.891764 0.585807 -0.283280 4 6 0 -0.668790 -0.504136 0.690509 5 6 0 -0.579983 -0.081670 2.002137 6 6 0 -0.829808 1.225927 2.368892 7 1 0 1.172480 2.823737 2.232009 8 1 0 2.288296 0.909185 1.255945 9 1 0 0.022528 -0.673303 2.669790 10 1 0 -1.587495 1.775086 1.817536 11 1 0 -0.680228 1.529744 3.388104 12 1 0 0.005116 2.887418 0.823743 13 1 0 1.455567 -0.217900 -0.718770 14 1 0 0.174229 1.070382 -0.939015 15 1 0 -1.418382 -0.041950 0.054778 16 1 0 -0.397142 -1.511893 0.437324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380845 0.000000 3 C 2.415784 1.380845 0.000000 4 C 3.226078 2.799052 2.138123 0.000000 5 C 2.799052 2.772508 2.799052 1.380845 0.000000 6 C 2.138123 2.799052 3.226078 2.415784 1.380845 7 H 1.073997 2.127818 3.378434 4.103808 3.400788 8 H 2.103352 1.076480 2.103352 3.325891 3.124999 9 H 3.325891 3.124999 3.325891 2.103352 1.076480 10 H 2.417672 3.247527 3.460424 2.703527 2.120542 11 H 2.565325 3.400788 4.103808 3.378434 2.127818 12 H 1.086121 2.120542 2.703527 3.460424 3.247527 13 H 3.378434 2.127818 1.073997 2.565325 3.400788 14 H 2.703527 2.120542 1.086121 2.417672 3.247527 15 H 3.460424 3.247527 2.417672 1.086121 2.120542 16 H 4.103808 3.400788 2.565325 1.073997 2.127818 6 7 8 9 10 6 C 0.000000 7 H 2.565325 0.000000 8 H 3.325891 2.421416 0.000000 9 H 2.103352 3.707200 3.104340 0.000000 10 H 1.086121 2.981429 4.010851 3.051740 0.000000 11 H 1.073997 2.538405 3.707200 2.421416 1.830303 12 H 2.417672 1.830303 3.051740 4.010851 2.182044 13 H 4.103808 4.247210 2.421416 3.707200 4.434531 14 H 3.460424 3.758478 3.051740 4.010851 3.346469 15 H 2.703527 4.434531 4.010851 3.051740 2.537230 16 H 3.378434 4.947959 3.707200 2.421416 3.758478 11 12 13 14 15 11 H 0.000000 12 H 2.981429 0.000000 13 H 4.947959 3.758478 0.000000 14 H 4.434531 2.537230 1.830303 0.000000 15 H 3.758478 3.346469 2.981429 2.182044 0.000000 16 H 4.247210 4.434531 2.538405 2.981429 1.830303 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 1.207892 1.069061 0.176868 2 6 0 0.000000 1.386254 -0.412298 3 6 0 -1.207892 1.069061 0.176868 4 6 0 -1.207892 -1.069061 0.176868 5 6 0 0.000000 -1.386254 -0.412298 6 6 0 1.207892 -1.069061 0.176868 7 1 0 2.123605 1.269203 -0.347425 8 1 0 0.000000 1.552170 -1.475915 9 1 0 0.000000 -1.552170 -1.475915 10 1 0 1.268615 -1.091022 1.261068 11 1 0 2.123605 -1.269203 -0.347425 12 1 0 1.268615 1.091022 1.261068 13 1 0 -2.123605 1.269203 -0.347425 14 1 0 -1.268615 1.091022 1.261068 15 1 0 -1.268615 -1.091022 1.261068 16 1 0 -2.123605 -1.269203 -0.347425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5299595 3.7717118 2.3857954 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8586664018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602172916 A.U. after 9 cycles Convg = 0.7076D-08 -V/T = 2.0019 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 -0.006353653 0.002306351 -0.006145869 2 6 0.002287553 -0.001280293 0.001539174 3 6 -0.006646218 0.005449828 -0.003096292 4 6 -0.005679042 0.006125335 -0.003699812 5 6 0.001826325 -0.001602430 0.001826982 6 6 -0.005386477 0.002981858 -0.006749388 7 1 -0.000757645 0.001090926 -0.001003296 8 1 0.000633944 0.000267783 -0.000215210 9 1 -0.000383818 -0.000443055 0.000419875 10 1 0.005364631 -0.003240851 0.006537023 11 1 -0.001429238 0.000621863 -0.000584220 12 1 0.006406620 -0.002513092 0.005886820 13 1 -0.000739686 0.000897969 -0.001190489 14 1 0.006654986 -0.005181670 0.003297956 15 1 0.005612997 -0.005909429 0.003948160 16 1 -0.001411279 0.000428907 -0.000771413 ------------------------------------------------------------------- Cartesian Forces: Max 0.006749388 RMS 0.003798313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008699475 RMS 0.001963836 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00584 0.01405 0.01846 0.01990 0.02603 Eigenvalues --- 0.04020 0.04064 0.05270 0.05398 0.06288 Eigenvalues --- 0.06344 0.06415 0.06617 0.06699 0.06732 Eigenvalues --- 0.07689 0.07885 0.08179 0.08275 0.08687 Eigenvalues --- 0.09784 0.10212 0.14311 0.14913 0.14938 Eigenvalues --- 0.15875 0.19301 0.23699 0.34420 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34595 0.36315 0.38586 0.38822 0.40636 Eigenvalues --- 0.42226 0.463421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D19 D36 D40 1 0.21827 0.21827 0.21522 0.21522 0.21522 D15 D16 D37 D17 D33 1 0.21522 0.21217 0.21217 0.21082 0.21082 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 0.00299 0.00000 0.00584 2 R2 0.00409 0.00000 0.00000 0.01405 3 R3 0.00303 0.00000 -0.00092 0.01846 4 R4 -0.05310 -0.00299 0.00000 0.01990 5 R5 0.00000 0.00000 0.00118 0.02603 6 R6 0.58316 0.00000 0.00000 0.04020 7 R7 -0.00409 0.00000 0.00000 0.04064 8 R8 -0.00303 0.00000 0.00000 0.05270 9 R9 -0.05310 0.00299 0.00000 0.05398 10 R10 -0.00303 0.00000 0.00000 0.06288 11 R11 -0.00409 0.00000 -0.00019 0.06344 12 R12 0.05310 -0.00299 0.00000 0.06415 13 R13 0.00000 0.00000 0.00000 0.06617 14 R14 0.00303 0.00000 0.00341 0.06699 15 R15 0.00409 0.00000 0.00000 0.06732 16 R16 -0.58316 0.00000 0.00234 0.07689 17 A1 -0.04378 -0.01098 0.00000 0.07885 18 A2 -0.01370 0.00951 0.00000 0.08179 19 A3 -0.02079 -0.00121 0.00000 0.08275 20 A4 0.00000 0.00000 0.00000 0.08687 21 A5 -0.00674 0.00452 0.00000 0.09784 22 A6 0.00674 -0.00452 0.00012 0.10212 23 A7 -0.11001 -0.00886 0.00121 0.14311 24 A8 0.04378 0.01098 0.00000 0.14913 25 A9 0.01370 -0.00951 0.00000 0.14938 26 A10 -0.04327 -0.01016 0.00000 0.15875 27 A11 -0.00138 0.01351 0.00000 0.19301 28 A12 0.02079 0.00121 -0.00364 0.23699 29 A13 -0.11001 0.00886 0.00263 0.34420 30 A14 -0.00138 -0.01351 0.00000 0.34436 31 A15 -0.04327 0.01016 0.00000 0.34436 32 A16 0.01370 0.00951 0.00000 0.34436 33 A17 0.04378 -0.01098 0.00000 0.34441 34 A18 0.02079 -0.00121 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00674 0.00452 0.00000 0.34595 37 A21 -0.00674 -0.00452 0.00428 0.36315 38 A22 -0.01370 -0.00951 0.00000 0.38586 39 A23 -0.04378 0.01098 -0.01673 0.38822 40 A24 -0.02079 0.00121 0.00000 0.40636 41 A25 0.11001 0.00886 0.00000 0.42226 42 A26 0.04327 0.01016 -0.00053 0.46342 43 A27 0.00138 -0.01351 0.000001000.00000 44 A28 0.11001 -0.00886 0.000001000.00000 45 A29 0.00138 0.01351 0.000001000.00000 46 A30 0.04327 -0.01016 0.000001000.00000 47 D1 0.16522 -0.08364 0.000001000.00000 48 D2 0.16382 -0.08270 0.000001000.00000 49 D3 -0.00531 -0.08953 0.000001000.00000 50 D4 -0.00671 -0.08859 0.000001000.00000 51 D5 0.05513 -0.09730 0.000001000.00000 52 D6 0.16522 -0.08364 0.000001000.00000 53 D7 -0.00531 -0.08953 0.000001000.00000 54 D8 0.05374 -0.09637 0.000001000.00000 55 D9 0.16382 -0.08270 0.000001000.00000 56 D10 -0.00671 -0.08859 0.000001000.00000 57 D11 0.00000 0.20336 0.000001000.00000 58 D12 -0.00321 0.21082 0.000001000.00000 59 D13 0.01270 0.20777 0.000001000.00000 60 D14 -0.01270 0.20777 0.000001000.00000 61 D15 -0.01591 0.21522 0.000001000.00000 62 D16 0.00000 0.21217 0.000001000.00000 63 D17 0.00321 0.21082 0.000001000.00000 64 D18 0.00000 0.21827 0.000001000.00000 65 D19 0.01591 0.21522 0.000001000.00000 66 D20 -0.05513 -0.09730 0.000001000.00000 67 D21 -0.05374 -0.09637 0.000001000.00000 68 D22 0.00531 -0.08953 0.000001000.00000 69 D23 0.00671 -0.08859 0.000001000.00000 70 D24 -0.16522 -0.08364 0.000001000.00000 71 D25 -0.16382 -0.08270 0.000001000.00000 72 D26 0.00531 -0.08953 0.000001000.00000 73 D27 -0.16522 -0.08364 0.000001000.00000 74 D28 0.00671 -0.08859 0.000001000.00000 75 D29 -0.16382 -0.08270 0.000001000.00000 76 D30 0.05513 -0.09730 0.000001000.00000 77 D31 0.05374 -0.09637 0.000001000.00000 78 D32 0.00000 0.20336 0.000001000.00000 79 D33 -0.00321 0.21082 0.000001000.00000 80 D34 0.01270 0.20777 0.000001000.00000 81 D35 -0.01270 0.20777 0.000001000.00000 82 D36 -0.01591 0.21522 0.000001000.00000 83 D37 0.00000 0.21217 0.000001000.00000 84 D38 0.00321 0.21082 0.000001000.00000 85 D39 0.00000 0.21827 0.000001000.00000 86 D40 0.01591 0.21522 0.000001000.00000 87 D41 -0.05513 -0.09730 0.000001000.00000 88 D42 -0.05374 -0.09637 0.000001000.00000 RFO step: Lambda0=5.839763346D-03 Lambda=-1.19073496D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00895688 RMS(Int)= 0.00007277 Iteration 2 RMS(Cart)= 0.00008127 RMS(Int)= 0.00001292 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001292 ClnCor: largest displacement from symmetrization is 1.46D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60942 0.00063 0.00000 0.00132 0.00053 2.60994 R2 2.02956 -0.00058 0.00000 -0.00032 -0.00032 2.02924 R3 2.05247 -0.00870 0.00000 -0.02221 -0.01593 2.03654 R4 2.60942 0.00063 0.00000 0.00122 0.00053 2.60994 R5 2.03425 0.00029 0.00000 0.00010 0.00010 2.03435 R6 4.04047 0.00102 0.00000 0.00808 0.00892 4.04939 R7 2.02956 -0.00058 0.00000 -0.00032 -0.00032 2.02924 R8 2.05247 -0.00870 0.00000 -0.02221 -0.01593 2.03654 R9 2.60942 0.00063 0.00000 0.00132 0.00053 2.60994 R10 2.05247 -0.00870 0.00000 -0.02221 -0.01593 2.03654 R11 2.02956 -0.00058 0.00000 -0.00032 -0.00032 2.02924 R12 2.60942 0.00063 0.00000 0.00122 0.00053 2.60994 R13 2.03425 0.00029 0.00000 0.00010 0.00010 2.03435 R14 2.05247 -0.00870 0.00000 -0.02221 -0.01593 2.03654 R15 2.02956 -0.00058 0.00000 -0.00032 -0.00032 2.02924 R16 4.04047 0.00102 0.00000 0.00808 0.00892 4.04939 A1 2.08833 -0.00001 0.00000 0.00082 0.00065 2.08897 A2 2.06029 0.00093 0.00000 0.01353 0.00976 2.07005 A3 2.02180 -0.00126 0.00000 -0.01684 -0.01133 2.01048 A4 2.12983 -0.00124 0.00000 -0.00692 -0.00461 2.12522 A5 2.04539 0.00064 0.00000 0.00646 0.00508 2.05047 A6 2.04539 0.00064 0.00000 0.00630 0.00508 2.05047 A7 1.80258 0.00019 0.00000 -0.00002 0.00003 1.80260 A8 2.08833 -0.00001 0.00000 0.00121 0.00065 2.08897 A9 2.06029 0.00093 0.00000 0.01319 0.00976 2.07005 A10 1.75824 0.00012 0.00000 0.00207 0.00128 1.75953 A11 1.59102 0.00035 0.00000 0.00216 0.00010 1.59112 A12 2.02180 -0.00126 0.00000 -0.01680 -0.01133 2.01048 A13 1.80258 0.00019 0.00000 0.00029 0.00003 1.80260 A14 1.59102 0.00035 0.00000 0.00168 0.00010 1.59112 A15 1.75824 0.00012 0.00000 0.00243 0.00128 1.75953 A16 2.06029 0.00093 0.00000 0.01353 0.00976 2.07005 A17 2.08833 -0.00001 0.00000 0.00082 0.00065 2.08897 A18 2.02180 -0.00126 0.00000 -0.01684 -0.01133 2.01048 A19 2.12983 -0.00124 0.00000 -0.00692 -0.00461 2.12522 A20 2.04539 0.00064 0.00000 0.00646 0.00508 2.05047 A21 2.04539 0.00064 0.00000 0.00630 0.00508 2.05047 A22 2.06029 0.00093 0.00000 0.01319 0.00976 2.07005 A23 2.08833 -0.00001 0.00000 0.00121 0.00065 2.08897 A24 2.02180 -0.00126 0.00000 -0.01680 -0.01133 2.01048 A25 1.80258 0.00019 0.00000 0.00029 0.00003 1.80260 A26 1.75824 0.00012 0.00000 0.00243 0.00128 1.75953 A27 1.59102 0.00035 0.00000 0.00168 0.00010 1.59112 A28 1.80258 0.00019 0.00000 -0.00002 0.00003 1.80260 A29 1.59102 0.00035 0.00000 0.00216 0.00010 1.59112 A30 1.75824 0.00012 0.00000 0.00207 0.00128 1.75953 D1 3.06404 0.00056 0.00000 0.00543 0.00441 3.06845 D2 0.30577 0.00029 0.00000 -0.01322 -0.01348 0.29229 D3 -0.58997 -0.00053 0.00000 -0.00464 -0.00078 -0.59074 D4 2.93494 -0.00080 0.00000 -0.02329 -0.01867 2.91628 D5 -1.13066 -0.00029 0.00000 -0.00530 -0.00249 -1.13316 D6 -3.06404 -0.00056 0.00000 -0.00842 -0.00441 -3.06845 D7 0.58997 0.00053 0.00000 0.00144 0.00078 0.59074 D8 1.62761 -0.00002 0.00000 0.01339 0.01540 1.64301 D9 -0.30577 -0.00029 0.00000 0.01026 0.01348 -0.29229 D10 -2.93494 0.00080 0.00000 0.02012 0.01867 -2.91628 D11 0.00000 0.00000 0.00000 0.00364 0.00000 0.00000 D12 2.08056 0.00109 0.00000 0.01821 0.01018 2.09073 D13 -2.16779 -0.00011 0.00000 0.00162 -0.00126 -2.16905 D14 2.16779 0.00011 0.00000 0.00581 0.00126 2.16905 D15 -2.03484 0.00120 0.00000 0.02039 0.01143 -2.02341 D16 0.00000 0.00000 0.00000 0.00379 0.00000 0.00000 D17 -2.08056 -0.00109 0.00000 -0.01068 -0.01018 -2.09073 D18 0.00000 0.00000 0.00000 0.00390 0.00000 0.00000 D19 2.03484 -0.00120 0.00000 -0.01270 -0.01143 2.02341 D20 1.13066 0.00029 0.00000 0.00182 0.00249 1.13316 D21 -1.62761 0.00002 0.00000 -0.01683 -0.01540 -1.64301 D22 -0.58997 -0.00053 0.00000 -0.00464 -0.00078 -0.59074 D23 2.93494 -0.00080 0.00000 -0.02329 -0.01867 2.91628 D24 3.06404 0.00056 0.00000 0.00543 0.00441 3.06845 D25 0.30577 0.00029 0.00000 -0.01322 -0.01348 0.29229 D26 0.58997 0.00053 0.00000 0.00144 0.00078 0.59074 D27 -3.06404 -0.00056 0.00000 -0.00842 -0.00441 -3.06845 D28 -2.93494 0.00080 0.00000 0.02012 0.01867 -2.91628 D29 -0.30577 -0.00029 0.00000 0.01026 0.01348 -0.29229 D30 1.13066 0.00029 0.00000 0.00182 0.00249 1.13316 D31 -1.62761 0.00002 0.00000 -0.01683 -0.01540 -1.64301 D32 0.00000 0.00000 0.00000 0.00364 0.00000 0.00000 D33 -2.08056 -0.00109 0.00000 -0.01068 -0.01018 -2.09073 D34 2.16779 0.00011 0.00000 0.00581 0.00126 2.16905 D35 -2.16779 -0.00011 0.00000 0.00162 -0.00126 -2.16905 D36 2.03484 -0.00120 0.00000 -0.01270 -0.01143 2.02341 D37 0.00000 0.00000 0.00000 0.00379 0.00000 0.00000 D38 2.08056 0.00109 0.00000 0.01821 0.01018 2.09073 D39 0.00000 0.00000 0.00000 0.00390 0.00000 0.00000 D40 -2.03484 0.00120 0.00000 0.02039 0.01143 -2.02341 D41 -1.13066 -0.00029 0.00000 -0.00530 -0.00249 -1.13316 D42 1.62761 -0.00002 0.00000 0.01339 0.01540 1.64301 Item Value Threshold Converged? Maximum Force 0.008699 0.000450 NO RMS Force 0.001964 0.000300 NO Maximum Displacement 0.024591 0.001800 NO RMS Displacement 0.007168 0.001200 NO Predicted change in Energy=-5.460594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731941 2.316571 1.392619 2 6 0 1.446989 1.331793 0.739612 3 6 0 0.892785 0.588375 -0.283954 4 6 0 -0.671216 -0.503974 0.691986 5 6 0 -0.580178 -0.084047 2.004569 6 6 0 -0.832060 1.224222 2.368558 7 1 0 1.171980 2.828081 2.227979 8 1 0 2.301185 0.918273 1.247813 9 1 0 0.009515 -0.682305 2.677821 10 1 0 -1.584154 1.774661 1.827461 11 1 0 -0.686107 1.530332 3.387430 12 1 0 0.011812 2.889337 0.831574 13 1 0 1.455113 -0.214050 -0.723278 14 1 0 0.181774 1.063180 -0.940033 15 1 0 -1.414193 -0.051496 0.055854 16 1 0 -0.402974 -1.511799 0.436172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381123 0.000000 3 C 2.413178 1.381123 0.000000 4 C 3.227260 2.803409 2.142844 0.000000 5 C 2.803409 2.777431 2.803409 1.381123 0.000000 6 C 2.142844 2.803409 3.227260 2.413178 1.381123 7 H 1.073827 2.128320 3.376987 4.106000 3.405945 8 H 2.106830 1.076531 2.106830 3.341691 3.143179 9 H 3.341691 3.143179 3.341691 2.106830 1.076531 10 H 2.418067 3.250750 3.464184 2.704614 2.119936 11 H 2.570662 3.405945 4.106000 3.376987 2.128320 12 H 1.077690 2.119936 2.704614 3.464184 3.250750 13 H 3.376987 2.128320 1.073827 2.570662 3.405945 14 H 2.704614 2.119936 1.077690 2.418067 3.250750 15 H 3.464184 3.250750 2.418067 1.077690 2.119936 16 H 4.106000 3.405945 2.570662 1.073827 2.128320 6 7 8 9 10 6 C 0.000000 7 H 2.570662 0.000000 8 H 3.341691 2.425530 0.000000 9 H 2.106830 3.725116 3.139829 0.000000 10 H 1.077690 2.977648 4.020604 3.049520 0.000000 11 H 1.073827 2.545774 3.725116 2.425530 1.816505 12 H 2.418067 1.816505 3.049520 4.020604 2.186642 13 H 4.106000 4.247899 2.425530 3.725116 4.438287 14 H 3.464184 3.759214 3.049520 4.020604 3.359126 15 H 2.704614 4.438287 4.020604 3.049520 2.549966 16 H 3.376987 4.952334 3.725116 2.425530 3.759214 11 12 13 14 15 11 H 0.000000 12 H 2.977648 0.000000 13 H 4.952334 3.759214 0.000000 14 H 4.438287 2.549966 1.816505 0.000000 15 H 3.759214 3.359126 2.977648 2.186642 0.000000 16 H 4.247899 4.438287 2.545774 2.977648 1.816505 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 1.206589 1.071422 0.178202 2 6 0 0.000000 1.388716 -0.414223 3 6 0 -1.206589 1.071422 0.178202 4 6 0 -1.206589 -1.071422 0.178202 5 6 0 0.000000 -1.388716 -0.414223 6 6 0 1.206589 -1.071422 0.178202 7 1 0 2.123950 1.272887 -0.342342 8 1 0 0.000000 1.569914 -1.475395 9 1 0 0.000000 -1.569914 -1.475395 10 1 0 1.274983 -1.093321 1.253497 11 1 0 2.123950 -1.272887 -0.342342 12 1 0 1.274983 1.093321 1.253497 13 1 0 -2.123950 1.272887 -0.342342 14 1 0 -1.274983 1.093321 1.253497 15 1 0 -1.274983 -1.093321 1.253497 16 1 0 -2.123950 -1.272887 -0.342342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345420 3.7564808 2.3802183 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7900257226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602723834 A.U. after 9 cycles Convg = 0.6609D-08 -V/T = 2.0018 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 -0.002072456 0.000080159 -0.001624778 2 6 0.001126181 0.000262992 -0.000163048 3 6 -0.002196868 0.001416904 -0.000327964 4 6 -0.001128669 0.002162969 -0.000994523 5 6 -0.000377777 -0.000787422 0.000775425 6 6 -0.001004257 0.000826225 -0.002291337 7 1 -0.000151399 0.000580115 -0.000475055 8 1 -0.000239813 -0.000136341 0.000117532 9 1 0.000195283 0.000167545 -0.000153969 10 1 0.001565243 -0.000966921 0.002177496 11 1 -0.000737604 0.000170690 -0.000109262 12 1 0.002064766 -0.000618038 0.001865792 13 1 -0.000138669 0.000443341 -0.000607743 14 1 0.002160218 -0.001643626 0.000870840 15 1 0.001660695 -0.001992509 0.001182544 16 1 -0.000724874 0.000033917 -0.000241950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291337 RMS 0.001168329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002679509 RMS 0.000619281 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00583 0.01404 0.01727 0.01976 0.02035 Eigenvalues --- 0.04014 0.04063 0.05256 0.05372 0.06161 Eigenvalues --- 0.06287 0.06407 0.06410 0.06591 0.06727 Eigenvalues --- 0.07638 0.07868 0.08185 0.08281 0.08686 Eigenvalues --- 0.09795 0.10211 0.13826 0.14989 0.15010 Eigenvalues --- 0.15877 0.19250 0.24169 0.34418 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34595 0.36429 0.38035 0.38588 0.40614 Eigenvalues --- 0.42223 0.461891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21829 0.21829 0.21522 0.21522 0.21522 D40 D16 D37 D17 D33 1 0.21522 0.21215 0.21215 0.21090 0.21090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 0.00301 0.00000 0.00583 2 R2 0.00409 0.00000 0.00000 0.01404 3 R3 0.00303 0.00000 -0.00010 0.01727 4 R4 -0.05315 -0.00301 0.00000 0.01976 5 R5 0.00000 0.00000 -0.00030 0.02035 6 R6 0.58294 0.00000 0.00000 0.04014 7 R7 -0.00409 0.00000 0.00000 0.04063 8 R8 -0.00303 0.00000 0.00000 0.05256 9 R9 -0.05315 0.00301 0.00000 0.05372 10 R10 -0.00303 0.00000 0.00138 0.06161 11 R11 -0.00409 0.00000 0.00000 0.06287 12 R12 0.05315 -0.00301 0.00000 0.06407 13 R13 0.00000 0.00000 0.00086 0.06410 14 R14 0.00303 0.00000 0.00000 0.06591 15 R15 0.00409 0.00000 0.00000 0.06727 16 R16 -0.58294 0.00000 -0.00065 0.07638 17 A1 -0.04385 -0.01092 0.00000 0.07868 18 A2 -0.01385 0.00945 0.00000 0.08185 19 A3 -0.02062 -0.00119 0.00000 0.08281 20 A4 0.00000 0.00000 0.00000 0.08686 21 A5 -0.00689 0.00434 0.00000 0.09795 22 A6 0.00689 -0.00434 -0.00003 0.10211 23 A7 -0.10994 -0.00884 0.00082 0.13826 24 A8 0.04385 0.01092 0.00000 0.14989 25 A9 0.01385 -0.00945 0.00000 0.15010 26 A10 -0.04301 -0.01017 0.00000 0.15877 27 A11 -0.00074 0.01357 0.00000 0.19250 28 A12 0.02062 0.00119 -0.00050 0.24169 29 A13 -0.10994 0.00884 0.00087 0.34418 30 A14 -0.00074 -0.01357 0.00000 0.34436 31 A15 -0.04301 0.01017 0.00000 0.34436 32 A16 0.01385 0.00945 0.00000 0.34436 33 A17 0.04385 -0.01092 0.00000 0.34441 34 A18 0.02062 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00689 0.00434 0.00000 0.34595 37 A21 -0.00689 -0.00434 0.00010 0.36429 38 A22 -0.01385 -0.00945 -0.00537 0.38035 39 A23 -0.04385 0.01092 0.00000 0.38588 40 A24 -0.02062 0.00119 0.00000 0.40614 41 A25 0.10994 0.00884 0.00000 0.42223 42 A26 0.04301 0.01017 -0.00004 0.46189 43 A27 0.00074 -0.01357 0.000001000.00000 44 A28 0.10994 -0.00884 0.000001000.00000 45 A29 0.00074 0.01357 0.000001000.00000 46 A30 0.04301 -0.01017 0.000001000.00000 47 D1 0.16531 -0.08351 0.000001000.00000 48 D2 0.16394 -0.08264 0.000001000.00000 49 D3 -0.00561 -0.08939 0.000001000.00000 50 D4 -0.00698 -0.08853 0.000001000.00000 51 D5 0.05546 -0.09720 0.000001000.00000 52 D6 0.16531 -0.08351 0.000001000.00000 53 D7 -0.00561 -0.08939 0.000001000.00000 54 D8 0.05409 -0.09634 0.000001000.00000 55 D9 0.16394 -0.08264 0.000001000.00000 56 D10 -0.00698 -0.08853 0.000001000.00000 57 D11 0.00000 0.20352 0.000001000.00000 58 D12 -0.00324 0.21090 0.000001000.00000 59 D13 0.01276 0.20784 0.000001000.00000 60 D14 -0.01276 0.20784 0.000001000.00000 61 D15 -0.01600 0.21522 0.000001000.00000 62 D16 0.00000 0.21215 0.000001000.00000 63 D17 0.00324 0.21090 0.000001000.00000 64 D18 0.00000 0.21829 0.000001000.00000 65 D19 0.01600 0.21522 0.000001000.00000 66 D20 -0.05546 -0.09720 0.000001000.00000 67 D21 -0.05409 -0.09634 0.000001000.00000 68 D22 0.00561 -0.08939 0.000001000.00000 69 D23 0.00698 -0.08853 0.000001000.00000 70 D24 -0.16531 -0.08351 0.000001000.00000 71 D25 -0.16394 -0.08264 0.000001000.00000 72 D26 0.00561 -0.08939 0.000001000.00000 73 D27 -0.16531 -0.08351 0.000001000.00000 74 D28 0.00698 -0.08853 0.000001000.00000 75 D29 -0.16394 -0.08264 0.000001000.00000 76 D30 0.05546 -0.09720 0.000001000.00000 77 D31 0.05409 -0.09634 0.000001000.00000 78 D32 0.00000 0.20352 0.000001000.00000 79 D33 -0.00324 0.21090 0.000001000.00000 80 D34 0.01276 0.20784 0.000001000.00000 81 D35 -0.01276 0.20784 0.000001000.00000 82 D36 -0.01600 0.21522 0.000001000.00000 83 D37 0.00000 0.21215 0.000001000.00000 84 D38 0.00324 0.21090 0.000001000.00000 85 D39 0.00000 0.21829 0.000001000.00000 86 D40 0.01600 0.21522 0.000001000.00000 87 D41 -0.05546 -0.09720 0.000001000.00000 88 D42 -0.05409 -0.09634 0.000001000.00000 RFO step: Lambda0=5.832068387D-03 Lambda=-1.37087816D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393555 RMS(Int)= 0.00001660 Iteration 2 RMS(Cart)= 0.00001739 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 ClnCor: largest displacement from symmetrization is 1.76D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60994 0.00009 0.00000 0.00101 0.00006 2.61000 R2 2.02924 -0.00016 0.00000 0.00008 0.00008 2.02932 R3 2.03654 -0.00268 0.00000 -0.00660 0.00096 2.03750 R4 2.60994 0.00009 0.00000 0.00089 0.00006 2.61000 R5 2.03435 -0.00008 0.00000 -0.00016 -0.00016 2.03419 R6 4.04939 0.00038 0.00000 -0.00365 -0.00266 4.04673 R7 2.02924 -0.00016 0.00000 0.00008 0.00008 2.02932 R8 2.03654 -0.00268 0.00000 -0.00660 0.00096 2.03750 R9 2.60994 0.00009 0.00000 0.00101 0.00006 2.61000 R10 2.03654 -0.00268 0.00000 -0.00660 0.00096 2.03750 R11 2.02924 -0.00016 0.00000 0.00008 0.00008 2.02932 R12 2.60994 0.00009 0.00000 0.00089 0.00006 2.61000 R13 2.03435 -0.00008 0.00000 -0.00016 -0.00016 2.03419 R14 2.03654 -0.00268 0.00000 -0.00660 0.00096 2.03750 R15 2.02924 -0.00016 0.00000 0.00008 0.00008 2.02932 R16 4.04939 0.00038 0.00000 -0.00365 -0.00266 4.04673 A1 2.08897 -0.00003 0.00000 -0.00026 -0.00046 2.08851 A2 2.07005 0.00032 0.00000 0.00458 0.00003 2.07008 A3 2.01048 -0.00050 0.00000 -0.00745 -0.00081 2.00966 A4 2.12522 -0.00012 0.00000 -0.00262 0.00019 2.12541 A5 2.05047 0.00004 0.00000 0.00091 -0.00069 2.04979 A6 2.05047 0.00004 0.00000 0.00073 -0.00069 2.04979 A7 1.80260 0.00003 0.00000 0.00046 0.00053 1.80314 A8 2.08897 -0.00003 0.00000 0.00021 -0.00046 2.08851 A9 2.07005 0.00032 0.00000 0.00417 0.00003 2.07008 A10 1.75953 0.00018 0.00000 0.00184 0.00090 1.76043 A11 1.59112 0.00019 0.00000 0.00352 0.00106 1.59218 A12 2.01048 -0.00050 0.00000 -0.00740 -0.00081 2.00966 A13 1.80260 0.00003 0.00000 0.00084 0.00053 1.80314 A14 1.59112 0.00019 0.00000 0.00293 0.00106 1.59218 A15 1.75953 0.00018 0.00000 0.00228 0.00090 1.76043 A16 2.07005 0.00032 0.00000 0.00458 0.00003 2.07008 A17 2.08897 -0.00003 0.00000 -0.00026 -0.00046 2.08851 A18 2.01048 -0.00050 0.00000 -0.00745 -0.00081 2.00966 A19 2.12522 -0.00012 0.00000 -0.00262 0.00019 2.12541 A20 2.05047 0.00004 0.00000 0.00091 -0.00069 2.04979 A21 2.05047 0.00004 0.00000 0.00073 -0.00069 2.04979 A22 2.07005 0.00032 0.00000 0.00417 0.00003 2.07008 A23 2.08897 -0.00003 0.00000 0.00021 -0.00046 2.08851 A24 2.01048 -0.00050 0.00000 -0.00740 -0.00081 2.00966 A25 1.80260 0.00003 0.00000 0.00084 0.00053 1.80314 A26 1.75953 0.00018 0.00000 0.00228 0.00090 1.76043 A27 1.59112 0.00019 0.00000 0.00293 0.00106 1.59218 A28 1.80260 0.00003 0.00000 0.00046 0.00053 1.80314 A29 1.59112 0.00019 0.00000 0.00352 0.00106 1.59218 A30 1.75953 0.00018 0.00000 0.00184 0.00090 1.76043 D1 3.06845 0.00024 0.00000 0.00129 0.00005 3.06850 D2 0.29229 0.00036 0.00000 0.00413 0.00382 0.29610 D3 -0.59074 -0.00033 0.00000 -0.00746 -0.00281 -0.59355 D4 2.91628 -0.00022 0.00000 -0.00462 0.00096 2.91724 D5 -1.13316 -0.00001 0.00000 -0.00217 0.00122 -1.13193 D6 -3.06845 -0.00024 0.00000 -0.00488 -0.00005 -3.06850 D7 0.59074 0.00033 0.00000 0.00361 0.00281 0.59355 D8 1.64301 -0.00013 0.00000 -0.00498 -0.00254 1.64046 D9 -0.29229 -0.00036 0.00000 -0.00769 -0.00382 -0.29610 D10 -2.91628 0.00022 0.00000 0.00081 -0.00096 -2.91724 D11 0.00000 0.00000 0.00000 0.00438 0.00000 0.00000 D12 2.09073 0.00040 0.00000 0.01011 0.00042 2.09115 D13 -2.16905 -0.00005 0.00000 0.00339 -0.00007 -2.16912 D14 2.16905 0.00005 0.00000 0.00556 0.00007 2.16912 D15 -2.02341 0.00045 0.00000 0.01129 0.00049 -2.02291 D16 0.00000 0.00000 0.00000 0.00457 0.00000 0.00000 D17 -2.09073 -0.00040 0.00000 -0.00103 -0.00042 -2.09115 D18 0.00000 0.00000 0.00000 0.00470 0.00000 0.00000 D19 2.02341 -0.00045 0.00000 -0.00202 -0.00049 2.02291 D20 1.13316 0.00001 0.00000 -0.00201 -0.00122 1.13193 D21 -1.64301 0.00013 0.00000 0.00083 0.00254 -1.64046 D22 -0.59074 -0.00033 0.00000 -0.00746 -0.00281 -0.59355 D23 2.91628 -0.00022 0.00000 -0.00462 0.00096 2.91724 D24 3.06845 0.00024 0.00000 0.00129 0.00005 3.06850 D25 0.29229 0.00036 0.00000 0.00413 0.00382 0.29610 D26 0.59074 0.00033 0.00000 0.00361 0.00281 0.59355 D27 -3.06845 -0.00024 0.00000 -0.00488 -0.00005 -3.06850 D28 -2.91628 0.00022 0.00000 0.00081 -0.00096 -2.91724 D29 -0.29229 -0.00036 0.00000 -0.00769 -0.00382 -0.29610 D30 1.13316 0.00001 0.00000 -0.00201 -0.00122 1.13193 D31 -1.64301 0.00013 0.00000 0.00083 0.00254 -1.64046 D32 0.00000 0.00000 0.00000 0.00438 0.00000 0.00000 D33 -2.09073 -0.00040 0.00000 -0.00103 -0.00042 -2.09115 D34 2.16905 0.00005 0.00000 0.00556 0.00007 2.16912 D35 -2.16905 -0.00005 0.00000 0.00339 -0.00007 -2.16912 D36 2.02341 -0.00045 0.00000 -0.00202 -0.00049 2.02291 D37 0.00000 0.00000 0.00000 0.00457 0.00000 0.00000 D38 2.09073 0.00040 0.00000 0.01011 0.00042 2.09115 D39 0.00000 0.00000 0.00000 0.00470 0.00000 0.00000 D40 -2.02341 0.00045 0.00000 0.01129 0.00049 -2.02291 D41 -1.13316 -0.00001 0.00000 -0.00217 0.00122 -1.13193 D42 1.64301 -0.00013 0.00000 -0.00498 -0.00254 1.64046 Item Value Threshold Converged? Maximum Force 0.002680 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.004374 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy= 1.452886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732251 2.315697 1.393681 2 6 0 1.447493 1.331463 0.740000 3 6 0 0.893108 0.587370 -0.283018 4 6 0 -0.669867 -0.504263 0.692282 5 6 0 -0.579707 -0.084400 2.004978 6 6 0 -0.830723 1.224064 2.368981 7 1 0 1.173142 2.827403 2.228530 8 1 0 2.300247 0.916655 1.249391 9 1 0 0.011829 -0.681651 2.677369 10 1 0 -1.584009 1.774747 1.828780 11 1 0 -0.685312 1.529397 3.388210 12 1 0 0.012616 2.889882 0.832482 13 1 0 1.456251 -0.214470 -0.722477 14 1 0 0.182706 1.062339 -0.940470 15 1 0 -1.413918 -0.052797 0.055828 16 1 0 -0.402203 -1.512475 0.437203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381153 0.000000 3 C 2.413360 1.381153 0.000000 4 C 3.226464 2.802745 2.141439 0.000000 5 C 2.802745 2.777477 2.802745 1.381153 0.000000 6 C 2.141439 2.802745 3.226464 2.413360 1.381153 7 H 1.073872 2.128103 3.376987 4.105695 3.406031 8 H 2.106359 1.076445 2.106359 3.339305 3.141203 9 H 3.339305 3.141203 3.339305 2.106359 1.076445 10 H 2.418057 3.251453 3.464918 2.705765 2.120400 11 H 2.570194 3.406031 4.105695 3.376987 2.128103 12 H 1.078197 2.120400 2.705765 3.464918 3.251453 13 H 3.376987 2.128103 1.073872 2.570194 3.406031 14 H 2.705765 2.120400 1.078197 2.418057 3.251453 15 H 3.464918 3.251453 2.418057 1.078197 2.120400 16 H 4.105695 3.406031 2.570194 1.073872 2.128103 6 7 8 9 10 6 C 0.000000 7 H 2.570194 0.000000 8 H 3.339305 2.424878 0.000000 9 H 2.106359 3.723380 3.135372 0.000000 10 H 1.078197 2.978216 4.019883 3.049704 0.000000 11 H 1.073872 2.546277 3.723380 2.424878 1.816501 12 H 2.418057 1.816501 3.049704 4.019883 2.187544 13 H 4.105695 4.247538 2.424878 3.723380 4.439490 14 H 3.464918 3.760183 3.049704 4.019883 3.361183 15 H 2.705765 4.439490 4.019883 3.049704 2.551902 16 H 3.376987 4.952283 3.723380 2.424878 3.760183 11 12 13 14 15 11 H 0.000000 12 H 2.978216 0.000000 13 H 4.952283 3.760183 0.000000 14 H 4.439490 2.551902 1.816501 0.000000 15 H 3.760183 3.361183 2.978216 2.187544 0.000000 16 H 4.247538 4.439490 2.546277 2.978216 1.816501 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 1.206680 1.070719 0.178042 2 6 0 0.000000 1.388738 -0.413880 3 6 0 -1.206680 1.070719 0.178042 4 6 0 -1.206680 -1.070719 0.178042 5 6 0 0.000000 -1.388738 -0.413880 6 6 0 1.206680 -1.070719 0.178042 7 1 0 2.123769 1.273139 -0.342703 8 1 0 0.000000 1.567686 -1.475347 9 1 0 0.000000 -1.567686 -1.475347 10 1 0 1.275951 -1.093772 1.253764 11 1 0 2.123769 -1.273139 -0.342703 12 1 0 1.275951 1.093772 1.253764 13 1 0 -2.123769 1.273139 -0.342703 14 1 0 -1.275951 1.093772 1.253764 15 1 0 -1.275951 -1.093772 1.253764 16 1 0 -2.123769 -1.273139 -0.342703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340837 3.7588391 2.3809008 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8046527539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602723617 A.U. after 8 cycles Convg = 0.3854D-08 -V/T = 2.0018 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 -0.002237022 0.000490060 -0.001868427 2 6 0.000958440 0.000056670 0.000033534 3 6 -0.002343405 0.001633097 -0.000759534 4 6 -0.001566876 0.002175450 -0.001244090 5 6 -0.000082580 -0.000670412 0.000683133 6 6 -0.001460493 0.001032413 -0.002352982 7 1 -0.000194975 0.000521628 -0.000427865 8 1 -0.000078200 -0.000085374 0.000080500 9 1 0.000122164 0.000054567 -0.000044527 10 1 0.001839232 -0.001155967 0.002289977 11 1 -0.000659857 0.000196939 -0.000137777 12 1 0.002262295 -0.000860486 0.002025985 13 1 -0.000183072 0.000393728 -0.000551944 14 1 0.002347683 -0.001777935 0.001135942 15 1 0.001924620 -0.002073416 0.001399934 16 1 -0.000647954 0.000069039 -0.000261857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352982 RMS 0.001280074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003022720 RMS 0.000681822 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00583 0.01403 0.01605 0.01852 0.01979 Eigenvalues --- 0.04013 0.04066 0.05260 0.05370 0.05940 Eigenvalues --- 0.06284 0.06411 0.06524 0.06595 0.06731 Eigenvalues --- 0.07525 0.07865 0.08184 0.08280 0.08685 Eigenvalues --- 0.09801 0.10154 0.11492 0.14971 0.14993 Eigenvalues --- 0.15885 0.19258 0.23231 0.34412 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34595 0.35976 0.37830 0.38585 0.40615 Eigenvalues --- 0.42222 0.454921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D15 1 0.21827 0.21827 0.21520 0.21520 0.21520 D40 D16 D37 D33 D17 1 0.21520 0.21213 0.21213 0.21090 0.21090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 0.00300 0.00000 0.00583 2 R2 0.00409 0.00000 0.00000 0.01403 3 R3 0.00303 0.00000 -0.00038 0.01605 4 R4 -0.05314 -0.00300 -0.00018 0.01852 5 R5 0.00000 0.00000 0.00000 0.01979 6 R6 0.58298 0.00000 0.00000 0.04013 7 R7 -0.00409 0.00000 0.00000 0.04066 8 R8 -0.00303 0.00000 0.00000 0.05260 9 R9 -0.05314 0.00300 0.00000 0.05370 10 R10 -0.00303 0.00000 0.00138 0.05940 11 R11 -0.00409 0.00000 0.00000 0.06284 12 R12 0.05314 -0.00300 0.00000 0.06411 13 R13 0.00000 0.00000 0.00089 0.06524 14 R14 0.00303 0.00000 0.00000 0.06595 15 R15 0.00409 0.00000 0.00000 0.06731 16 R16 -0.58298 0.00000 -0.00064 0.07525 17 A1 -0.04401 -0.01091 0.00000 0.07865 18 A2 -0.01401 0.00944 0.00000 0.08184 19 A3 -0.02073 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08685 21 A5 -0.00684 0.00438 0.00000 0.09801 22 A6 0.00684 -0.00438 -0.00001 0.10154 23 A7 -0.10995 -0.00882 0.00036 0.11492 24 A8 0.04401 0.01091 0.00000 0.14971 25 A9 0.01401 -0.00944 0.00000 0.14993 26 A10 -0.04306 -0.01015 0.00000 0.15885 27 A11 -0.00070 0.01356 0.00000 0.19258 28 A12 0.02073 0.00119 -0.00079 0.23231 29 A13 -0.10995 0.00882 0.00108 0.34412 30 A14 -0.00070 -0.01356 0.00000 0.34436 31 A15 -0.04306 0.01015 0.00000 0.34436 32 A16 0.01401 0.00944 0.00000 0.34436 33 A17 0.04401 -0.01091 0.00000 0.34441 34 A18 0.02073 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00684 0.00438 0.00000 0.34595 37 A21 -0.00684 -0.00438 -0.00048 0.35976 38 A22 -0.01401 -0.00944 -0.00594 0.37830 39 A23 -0.04401 0.01091 0.00000 0.38585 40 A24 -0.02073 0.00119 0.00000 0.40615 41 A25 0.10995 0.00882 0.00000 0.42222 42 A26 0.04306 0.01015 0.00044 0.45492 43 A27 0.00070 -0.01356 0.000001000.00000 44 A28 0.10995 -0.00882 0.000001000.00000 45 A29 0.00070 0.01356 0.000001000.00000 46 A30 0.04306 -0.01015 0.000001000.00000 47 D1 0.16525 -0.08356 0.000001000.00000 48 D2 0.16387 -0.08268 0.000001000.00000 49 D3 -0.00561 -0.08942 0.000001000.00000 50 D4 -0.00698 -0.08854 0.000001000.00000 51 D5 0.05542 -0.09722 0.000001000.00000 52 D6 0.16525 -0.08356 0.000001000.00000 53 D7 -0.00561 -0.08942 0.000001000.00000 54 D8 0.05405 -0.09634 0.000001000.00000 55 D9 0.16387 -0.08268 0.000001000.00000 56 D10 -0.00698 -0.08854 0.000001000.00000 57 D11 0.00000 0.20353 0.000001000.00000 58 D12 -0.00324 0.21090 0.000001000.00000 59 D13 0.01281 0.20783 0.000001000.00000 60 D14 -0.01281 0.20783 0.000001000.00000 61 D15 -0.01605 0.21520 0.000001000.00000 62 D16 0.00000 0.21213 0.000001000.00000 63 D17 0.00324 0.21090 0.000001000.00000 64 D18 0.00000 0.21827 0.000001000.00000 65 D19 0.01605 0.21520 0.000001000.00000 66 D20 -0.05542 -0.09722 0.000001000.00000 67 D21 -0.05405 -0.09634 0.000001000.00000 68 D22 0.00561 -0.08942 0.000001000.00000 69 D23 0.00698 -0.08854 0.000001000.00000 70 D24 -0.16525 -0.08356 0.000001000.00000 71 D25 -0.16387 -0.08268 0.000001000.00000 72 D26 0.00561 -0.08942 0.000001000.00000 73 D27 -0.16525 -0.08356 0.000001000.00000 74 D28 0.00698 -0.08854 0.000001000.00000 75 D29 -0.16387 -0.08268 0.000001000.00000 76 D30 0.05542 -0.09722 0.000001000.00000 77 D31 0.05405 -0.09634 0.000001000.00000 78 D32 0.00000 0.20353 0.000001000.00000 79 D33 -0.00324 0.21090 0.000001000.00000 80 D34 0.01281 0.20783 0.000001000.00000 81 D35 -0.01281 0.20783 0.000001000.00000 82 D36 -0.01605 0.21520 0.000001000.00000 83 D37 0.00000 0.21213 0.000001000.00000 84 D38 0.00324 0.21090 0.000001000.00000 85 D39 0.00000 0.21827 0.000001000.00000 86 D40 0.01605 0.21520 0.000001000.00000 87 D41 -0.05542 -0.09722 0.000001000.00000 88 D42 -0.05405 -0.09634 0.000001000.00000 RFO step: Lambda0=5.832979693D-03 Lambda=-1.61358710D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00315639 RMS(Int)= 0.00001559 Iteration 2 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000460 ClnCor: largest displacement from symmetrization is 7.27D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61000 0.00015 0.00000 0.00071 0.00067 2.61067 R2 2.02932 -0.00016 0.00000 0.00017 0.00017 2.02950 R3 2.03750 -0.00302 0.00000 -0.00781 -0.00750 2.02999 R4 2.61000 0.00015 0.00000 0.00070 0.00067 2.61067 R5 2.03419 0.00001 0.00000 -0.00006 -0.00006 2.03412 R6 4.04673 0.00036 0.00000 -0.00401 -0.00397 4.04276 R7 2.02932 -0.00016 0.00000 0.00017 0.00017 2.02950 R8 2.03750 -0.00302 0.00000 -0.00781 -0.00750 2.02999 R9 2.61000 0.00015 0.00000 0.00071 0.00067 2.61067 R10 2.03750 -0.00302 0.00000 -0.00781 -0.00750 2.02999 R11 2.02932 -0.00016 0.00000 0.00017 0.00017 2.02950 R12 2.61000 0.00015 0.00000 0.00070 0.00067 2.61067 R13 2.03419 0.00001 0.00000 -0.00006 -0.00006 2.03412 R14 2.03750 -0.00302 0.00000 -0.00781 -0.00750 2.02999 R15 2.02932 -0.00016 0.00000 0.00017 0.00017 2.02950 R16 4.04673 0.00036 0.00000 -0.00401 -0.00397 4.04276 A1 2.08851 -0.00001 0.00000 -0.00027 -0.00028 2.08823 A2 2.07008 0.00030 0.00000 0.00417 0.00397 2.07405 A3 2.00966 -0.00047 0.00000 -0.00803 -0.00776 2.00190 A4 2.12541 -0.00021 0.00000 -0.00191 -0.00180 2.12361 A5 2.04979 0.00009 0.00000 0.00008 0.00000 2.04979 A6 2.04979 0.00009 0.00000 0.00007 0.00000 2.04979 A7 1.80314 0.00003 0.00000 0.00141 0.00142 1.80455 A8 2.08851 -0.00001 0.00000 -0.00025 -0.00028 2.08823 A9 2.07008 0.00030 0.00000 0.00415 0.00397 2.07405 A10 1.76043 0.00013 0.00000 0.00338 0.00334 1.76376 A11 1.59218 0.00017 0.00000 0.00313 0.00302 1.59520 A12 2.00966 -0.00047 0.00000 -0.00803 -0.00776 2.00190 A13 1.80314 0.00003 0.00000 0.00143 0.00142 1.80455 A14 1.59218 0.00017 0.00000 0.00311 0.00302 1.59520 A15 1.76043 0.00013 0.00000 0.00340 0.00334 1.76376 A16 2.07008 0.00030 0.00000 0.00417 0.00397 2.07405 A17 2.08851 -0.00001 0.00000 -0.00027 -0.00028 2.08823 A18 2.00966 -0.00047 0.00000 -0.00803 -0.00776 2.00190 A19 2.12541 -0.00021 0.00000 -0.00191 -0.00180 2.12361 A20 2.04979 0.00009 0.00000 0.00008 0.00000 2.04979 A21 2.04979 0.00009 0.00000 0.00007 0.00000 2.04979 A22 2.07008 0.00030 0.00000 0.00415 0.00397 2.07405 A23 2.08851 -0.00001 0.00000 -0.00025 -0.00028 2.08823 A24 2.00966 -0.00047 0.00000 -0.00803 -0.00776 2.00190 A25 1.80314 0.00003 0.00000 0.00143 0.00142 1.80455 A26 1.76043 0.00013 0.00000 0.00340 0.00334 1.76376 A27 1.59218 0.00017 0.00000 0.00311 0.00302 1.59520 A28 1.80314 0.00003 0.00000 0.00141 0.00142 1.80455 A29 1.59218 0.00017 0.00000 0.00313 0.00302 1.59520 A30 1.76043 0.00013 0.00000 0.00338 0.00334 1.76376 D1 3.06850 0.00023 0.00000 0.00309 0.00304 3.07154 D2 0.29610 0.00027 0.00000 0.00846 0.00844 0.30455 D3 -0.59355 -0.00027 0.00000 -0.00788 -0.00769 -0.60124 D4 2.91724 -0.00022 0.00000 -0.00252 -0.00229 2.91495 D5 -1.13193 -0.00005 0.00000 0.00183 0.00197 -1.12996 D6 -3.06850 -0.00023 0.00000 -0.00324 -0.00304 -3.07154 D7 0.59355 0.00027 0.00000 0.00772 0.00769 0.60124 D8 1.64046 -0.00009 0.00000 -0.00353 -0.00343 1.63703 D9 -0.29610 -0.00027 0.00000 -0.00860 -0.00844 -0.30455 D10 -2.91724 0.00022 0.00000 0.00236 0.00229 -2.91495 D11 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 D12 2.09115 0.00037 0.00000 0.00563 0.00523 2.09638 D13 -2.16912 -0.00006 0.00000 -0.00151 -0.00165 -2.17077 D14 2.16912 0.00006 0.00000 0.00188 0.00165 2.17077 D15 -2.02291 0.00043 0.00000 0.00733 0.00688 -2.01604 D16 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 D17 -2.09115 -0.00037 0.00000 -0.00525 -0.00523 -2.09638 D18 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 D19 2.02291 -0.00043 0.00000 -0.00694 -0.00688 2.01604 D20 1.13193 0.00005 0.00000 -0.00201 -0.00197 1.12996 D21 -1.64046 0.00009 0.00000 0.00336 0.00343 -1.63703 D22 -0.59355 -0.00027 0.00000 -0.00788 -0.00769 -0.60124 D23 2.91724 -0.00022 0.00000 -0.00252 -0.00229 2.91495 D24 3.06850 0.00023 0.00000 0.00309 0.00304 3.07154 D25 0.29610 0.00027 0.00000 0.00846 0.00844 0.30455 D26 0.59355 0.00027 0.00000 0.00772 0.00769 0.60124 D27 -3.06850 -0.00023 0.00000 -0.00324 -0.00304 -3.07154 D28 -2.91724 0.00022 0.00000 0.00236 0.00229 -2.91495 D29 -0.29610 -0.00027 0.00000 -0.00860 -0.00844 -0.30455 D30 1.13193 0.00005 0.00000 -0.00201 -0.00197 1.12996 D31 -1.64046 0.00009 0.00000 0.00336 0.00343 -1.63703 D32 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 D33 -2.09115 -0.00037 0.00000 -0.00525 -0.00523 -2.09638 D34 2.16912 0.00006 0.00000 0.00188 0.00165 2.17077 D35 -2.16912 -0.00006 0.00000 -0.00151 -0.00165 -2.17077 D36 2.02291 -0.00043 0.00000 -0.00694 -0.00688 2.01604 D37 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 D38 2.09115 0.00037 0.00000 0.00563 0.00523 2.09638 D39 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 D40 -2.02291 0.00043 0.00000 0.00733 0.00688 -2.01604 D41 -1.13193 -0.00005 0.00000 0.00183 0.00197 -1.12996 D42 1.64046 -0.00009 0.00000 -0.00353 -0.00343 1.63703 Item Value Threshold Converged? Maximum Force 0.003023 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.011883 0.001800 NO RMS Displacement 0.003057 0.001200 NO Predicted change in Energy=-8.068960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731054 2.315264 1.393585 2 6 0 1.447970 1.332083 0.739407 3 6 0 0.891871 0.587363 -0.282702 4 6 0 -0.669570 -0.503199 0.691641 5 6 0 -0.580594 -0.084732 2.005235 6 6 0 -0.830387 1.224702 2.367927 7 1 0 1.173052 2.830151 2.226006 8 1 0 2.299146 0.915804 1.250163 9 1 0 0.013049 -0.680882 2.676693 10 1 0 -1.583327 1.775251 1.835068 11 1 0 -0.689030 1.529612 3.387949 12 1 0 0.016377 2.892537 0.836849 13 1 0 1.456190 -0.212037 -0.725308 14 1 0 0.187092 1.058284 -0.942612 15 1 0 -1.412612 -0.059002 0.055607 16 1 0 -0.405891 -1.512576 0.436636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381507 0.000000 3 C 2.412766 1.381507 0.000000 4 C 3.224625 2.802592 2.139338 0.000000 5 C 2.802592 2.779345 2.802592 1.381507 0.000000 6 C 2.139338 2.802592 3.224625 2.412766 1.381507 7 H 1.073963 2.128324 3.376800 4.106185 3.408894 8 H 2.106649 1.076412 2.106649 3.337483 3.140718 9 H 3.337483 3.140718 3.337483 2.106649 1.076412 10 H 2.417206 3.253557 3.467367 2.708082 2.119898 11 H 2.571260 3.408894 4.106185 3.376800 2.128324 12 H 1.074226 2.119898 2.708082 3.467367 3.253557 13 H 3.376800 2.128324 1.073963 2.571260 3.408894 14 H 2.708082 2.119898 1.074226 2.417206 3.253557 15 H 3.467367 3.253557 2.417206 1.074226 2.119898 16 H 4.106185 3.408894 2.571260 1.073963 2.128324 6 7 8 9 10 6 C 0.000000 7 H 2.571260 0.000000 8 H 3.337483 2.425919 0.000000 9 H 2.106649 3.725062 3.132193 0.000000 10 H 1.074226 2.977125 4.019249 3.047842 0.000000 11 H 1.073963 2.551247 3.725062 2.425919 1.808742 12 H 2.417206 1.808742 3.047842 4.019249 2.191762 13 H 4.106185 4.247979 2.425919 3.725062 4.443366 14 H 3.467367 3.761884 3.047842 4.019249 3.371043 15 H 2.708082 4.443366 4.019249 3.047842 2.561271 16 H 3.376800 4.955218 3.725062 2.425919 3.761884 11 12 13 14 15 11 H 0.000000 12 H 2.977125 0.000000 13 H 4.955218 3.761884 0.000000 14 H 4.443366 2.561271 1.808742 0.000000 15 H 3.761884 3.371043 2.977125 2.191762 0.000000 16 H 4.247979 4.443366 2.551247 2.977125 1.808742 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 1.206383 1.069669 0.178366 2 6 0 0.000000 1.389673 -0.413916 3 6 0 -1.206383 1.069669 0.178366 4 6 0 -1.206383 -1.069669 0.178366 5 6 0 0.000000 -1.389673 -0.413916 6 6 0 1.206383 -1.069669 0.178366 7 1 0 2.123990 1.275624 -0.340264 8 1 0 0.000000 1.566097 -1.475772 9 1 0 0.000000 -1.566097 -1.475772 10 1 0 1.280636 -1.095881 1.249702 11 1 0 2.123990 -1.275624 -0.340264 12 1 0 1.280636 1.095881 1.249702 13 1 0 -2.123990 1.275624 -0.340264 14 1 0 -1.280636 1.095881 1.249702 15 1 0 -1.280636 -1.095881 1.249702 16 1 0 -2.123990 -1.275624 -0.340264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349437 3.7602463 2.3808318 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8482722809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602802247 A.U. after 8 cycles Convg = 0.7053D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042073 -0.000037959 -0.000039435 2 6 -0.000007570 -0.000061536 0.000062705 3 6 0.000034423 0.000044235 0.000040304 4 6 -0.000008374 0.000014345 0.000067009 5 6 0.000087974 0.000005195 0.000003085 6 6 -0.000000724 -0.000067849 -0.000012730 7 1 0.000001134 0.000002627 -0.000039540 8 1 0.000008941 0.000037241 -0.000037530 9 1 -0.000053248 -0.000006194 0.000001276 10 1 -0.000031061 0.000024752 0.000031242 11 1 -0.000028316 -0.000017941 -0.000021163 12 1 0.000004384 0.000049508 0.000009125 13 1 -0.000002288 0.000039386 -0.000003879 14 1 0.000009916 -0.000009936 -0.000048543 15 1 -0.000025528 -0.000034691 -0.000026426 16 1 -0.000031737 0.000018818 0.000014498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087974 RMS 0.000034420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062349 RMS 0.000019496 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00583 0.01400 0.01617 0.01864 0.01983 Eigenvalues --- 0.04005 0.04075 0.05261 0.05354 0.05739 Eigenvalues --- 0.06273 0.06420 0.06427 0.06597 0.06739 Eigenvalues --- 0.07505 0.07851 0.08183 0.08280 0.08681 Eigenvalues --- 0.09679 0.09823 0.10456 0.14941 0.14965 Eigenvalues --- 0.15908 0.19254 0.22765 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34595 0.35707 0.38251 0.38578 0.40608 Eigenvalues --- 0.42216 0.452421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21822 0.21822 0.21513 0.21513 0.21513 D40 D16 D37 D17 D33 1 0.21513 0.21203 0.21203 0.21092 0.21092 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 0.00300 0.00000 0.00583 2 R2 0.00409 0.00000 0.00000 0.01400 3 R3 0.00303 0.00000 0.00005 0.01617 4 R4 -0.05315 -0.00300 -0.00003 0.01864 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58296 0.00000 0.00000 0.04005 7 R7 -0.00409 0.00000 0.00000 0.04075 8 R8 -0.00303 0.00000 0.00000 0.05261 9 R9 -0.05315 0.00300 0.00000 0.05354 10 R10 -0.00303 0.00000 0.00009 0.05739 11 R11 -0.00409 0.00000 0.00000 0.06273 12 R12 0.05315 -0.00300 0.00000 0.06420 13 R13 0.00000 0.00000 0.00007 0.06427 14 R14 0.00303 0.00000 0.00000 0.06597 15 R15 0.00409 0.00000 0.00000 0.06739 16 R16 -0.58296 0.00000 -0.00002 0.07505 17 A1 -0.04454 -0.01086 0.00000 0.07851 18 A2 -0.01453 0.00938 0.00000 0.08183 19 A3 -0.02095 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08681 21 A5 -0.00677 0.00445 0.00007 0.09679 22 A6 0.00677 -0.00445 0.00000 0.09823 23 A7 -0.10992 -0.00878 0.00004 0.10456 24 A8 0.04454 0.01086 0.00000 0.14941 25 A9 0.01453 -0.00938 0.00000 0.14965 26 A10 -0.04303 -0.01012 0.00000 0.15908 27 A11 -0.00037 0.01356 0.00000 0.19254 28 A12 0.02095 0.00119 -0.00002 0.22765 29 A13 -0.10992 0.00878 0.00000 0.34436 30 A14 -0.00037 -0.01356 0.00000 0.34436 31 A15 -0.04303 0.01012 0.00000 0.34436 32 A16 0.01453 0.00938 -0.00007 0.34438 33 A17 0.04454 -0.01086 0.00000 0.34441 34 A18 0.02095 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00677 0.00445 0.00000 0.34595 37 A21 -0.00677 -0.00445 -0.00003 0.35707 38 A22 -0.01453 -0.00938 0.00002 0.38251 39 A23 -0.04454 0.01086 0.00000 0.38578 40 A24 -0.02095 0.00119 0.00000 0.40608 41 A25 0.10992 0.00878 0.00000 0.42216 42 A26 0.04303 0.01012 -0.00007 0.45242 43 A27 0.00037 -0.01356 0.000001000.00000 44 A28 0.10992 -0.00878 0.000001000.00000 45 A29 0.00037 0.01356 0.000001000.00000 46 A30 0.04303 -0.01012 0.000001000.00000 47 D1 0.16514 -0.08365 0.000001000.00000 48 D2 0.16376 -0.08274 0.000001000.00000 49 D3 -0.00570 -0.08945 0.000001000.00000 50 D4 -0.00708 -0.08855 0.000001000.00000 51 D5 0.05548 -0.09724 0.000001000.00000 52 D6 0.16514 -0.08365 0.000001000.00000 53 D7 -0.00570 -0.08945 0.000001000.00000 54 D8 0.05409 -0.09633 0.000001000.00000 55 D9 0.16376 -0.08274 0.000001000.00000 56 D10 -0.00708 -0.08855 0.000001000.00000 57 D11 0.00000 0.20362 0.000001000.00000 58 D12 -0.00326 0.21092 0.000001000.00000 59 D13 0.01297 0.20783 0.000001000.00000 60 D14 -0.01297 0.20783 0.000001000.00000 61 D15 -0.01623 0.21513 0.000001000.00000 62 D16 0.00000 0.21203 0.000001000.00000 63 D17 0.00326 0.21092 0.000001000.00000 64 D18 0.00000 0.21822 0.000001000.00000 65 D19 0.01623 0.21513 0.000001000.00000 66 D20 -0.05548 -0.09724 0.000001000.00000 67 D21 -0.05409 -0.09633 0.000001000.00000 68 D22 0.00570 -0.08945 0.000001000.00000 69 D23 0.00708 -0.08855 0.000001000.00000 70 D24 -0.16514 -0.08365 0.000001000.00000 71 D25 -0.16376 -0.08274 0.000001000.00000 72 D26 0.00570 -0.08945 0.000001000.00000 73 D27 -0.16514 -0.08365 0.000001000.00000 74 D28 0.00708 -0.08855 0.000001000.00000 75 D29 -0.16376 -0.08274 0.000001000.00000 76 D30 0.05548 -0.09724 0.000001000.00000 77 D31 0.05409 -0.09633 0.000001000.00000 78 D32 0.00000 0.20362 0.000001000.00000 79 D33 -0.00326 0.21092 0.000001000.00000 80 D34 0.01297 0.20783 0.000001000.00000 81 D35 -0.01297 0.20783 0.000001000.00000 82 D36 -0.01623 0.21513 0.000001000.00000 83 D37 0.00000 0.21203 0.000001000.00000 84 D38 0.00326 0.21092 0.000001000.00000 85 D39 0.00000 0.21822 0.000001000.00000 86 D40 0.01623 0.21513 0.000001000.00000 87 D41 -0.05548 -0.09724 0.000001000.00000 88 D42 -0.05409 -0.09633 0.000001000.00000 RFO step: Lambda0=5.833155240D-03 Lambda=-4.84926038D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041125 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.57D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00003 0.00000 -0.00015 -0.00014 2.61053 R2 2.02950 -0.00003 0.00000 -0.00007 -0.00007 2.02942 R3 2.02999 0.00002 0.00000 0.00005 -0.00006 2.02994 R4 2.61067 -0.00003 0.00000 -0.00015 -0.00014 2.61053 R5 2.03412 -0.00003 0.00000 -0.00008 -0.00008 2.03405 R6 4.04276 0.00006 0.00000 0.00126 0.00125 4.04401 R7 2.02950 -0.00003 0.00000 -0.00007 -0.00007 2.02942 R8 2.02999 0.00002 0.00000 0.00005 -0.00006 2.02994 R9 2.61067 -0.00003 0.00000 -0.00015 -0.00014 2.61053 R10 2.02999 0.00002 0.00000 0.00005 -0.00006 2.02994 R11 2.02950 -0.00003 0.00000 -0.00007 -0.00007 2.02942 R12 2.61067 -0.00003 0.00000 -0.00015 -0.00014 2.61053 R13 2.03412 -0.00003 0.00000 -0.00008 -0.00008 2.03405 R14 2.02999 0.00002 0.00000 0.00005 -0.00006 2.02994 R15 2.02950 -0.00003 0.00000 -0.00007 -0.00007 2.02942 R16 4.04276 0.00006 0.00000 0.00126 0.00125 4.04401 A1 2.08823 -0.00002 0.00000 -0.00011 -0.00011 2.08812 A2 2.07405 0.00002 0.00000 0.00039 0.00045 2.07450 A3 2.00190 -0.00002 0.00000 -0.00027 -0.00037 2.00153 A4 2.12361 0.00000 0.00000 0.00017 0.00013 2.12374 A5 2.04979 0.00000 0.00000 0.00010 0.00012 2.04991 A6 2.04979 0.00000 0.00000 0.00010 0.00012 2.04991 A7 1.80455 0.00000 0.00000 -0.00017 -0.00017 1.80438 A8 2.08823 -0.00002 0.00000 -0.00012 -0.00011 2.08812 A9 2.07405 0.00002 0.00000 0.00039 0.00045 2.07450 A10 1.76376 0.00002 0.00000 0.00022 0.00023 1.76400 A11 1.59520 0.00001 0.00000 -0.00004 0.00000 1.59520 A12 2.00190 -0.00002 0.00000 -0.00027 -0.00037 2.00153 A13 1.80455 0.00000 0.00000 -0.00018 -0.00017 1.80438 A14 1.59520 0.00001 0.00000 -0.00003 0.00000 1.59520 A15 1.76376 0.00002 0.00000 0.00021 0.00023 1.76400 A16 2.07405 0.00002 0.00000 0.00039 0.00045 2.07450 A17 2.08823 -0.00002 0.00000 -0.00011 -0.00011 2.08812 A18 2.00190 -0.00002 0.00000 -0.00027 -0.00037 2.00153 A19 2.12361 0.00000 0.00000 0.00017 0.00013 2.12374 A20 2.04979 0.00000 0.00000 0.00010 0.00012 2.04991 A21 2.04979 0.00000 0.00000 0.00010 0.00012 2.04991 A22 2.07405 0.00002 0.00000 0.00039 0.00045 2.07450 A23 2.08823 -0.00002 0.00000 -0.00012 -0.00011 2.08812 A24 2.00190 -0.00002 0.00000 -0.00027 -0.00037 2.00153 A25 1.80455 0.00000 0.00000 -0.00018 -0.00017 1.80438 A26 1.76376 0.00002 0.00000 0.00021 0.00023 1.76400 A27 1.59520 0.00001 0.00000 -0.00003 0.00000 1.59520 A28 1.80455 0.00000 0.00000 -0.00017 -0.00017 1.80438 A29 1.59520 0.00001 0.00000 -0.00004 0.00000 1.59520 A30 1.76376 0.00002 0.00000 0.00022 0.00023 1.76400 D1 3.07154 0.00002 0.00000 0.00039 0.00041 3.07195 D2 0.30455 0.00000 0.00000 -0.00073 -0.00072 0.30382 D3 -0.60124 -0.00001 0.00000 0.00031 0.00024 -0.60100 D4 2.91495 -0.00003 0.00000 -0.00080 -0.00088 2.91406 D5 -1.12996 0.00000 0.00000 -0.00024 -0.00029 -1.13025 D6 -3.07154 -0.00002 0.00000 -0.00033 -0.00041 -3.07195 D7 0.60124 0.00001 0.00000 -0.00026 -0.00024 0.60100 D8 1.63703 0.00002 0.00000 0.00088 0.00084 1.63788 D9 -0.30455 0.00000 0.00000 0.00078 0.00072 -0.30382 D10 -2.91495 0.00003 0.00000 0.00086 0.00088 -2.91406 D11 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 D12 2.09638 0.00002 0.00000 0.00030 0.00044 2.09682 D13 -2.17077 0.00001 0.00000 0.00004 0.00009 -2.17068 D14 2.17077 -0.00001 0.00000 -0.00017 -0.00009 2.17068 D15 -2.01604 0.00001 0.00000 0.00019 0.00035 -2.01568 D16 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 D17 -2.09638 -0.00002 0.00000 -0.00043 -0.00044 -2.09682 D18 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 D19 2.01604 -0.00001 0.00000 -0.00033 -0.00035 2.01568 D20 1.12996 0.00000 0.00000 0.00030 0.00029 1.13025 D21 -1.63703 -0.00002 0.00000 -0.00082 -0.00084 -1.63788 D22 -0.60124 -0.00001 0.00000 0.00031 0.00024 -0.60100 D23 2.91495 -0.00003 0.00000 -0.00080 -0.00088 2.91406 D24 3.07154 0.00002 0.00000 0.00039 0.00041 3.07195 D25 0.30455 0.00000 0.00000 -0.00073 -0.00072 0.30382 D26 0.60124 0.00001 0.00000 -0.00026 -0.00024 0.60100 D27 -3.07154 -0.00002 0.00000 -0.00033 -0.00041 -3.07195 D28 -2.91495 0.00003 0.00000 0.00086 0.00088 -2.91406 D29 -0.30455 0.00000 0.00000 0.00078 0.00072 -0.30382 D30 1.12996 0.00000 0.00000 0.00030 0.00029 1.13025 D31 -1.63703 -0.00002 0.00000 -0.00082 -0.00084 -1.63788 D32 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 D33 -2.09638 -0.00002 0.00000 -0.00043 -0.00044 -2.09682 D34 2.17077 -0.00001 0.00000 -0.00017 -0.00009 2.17068 D35 -2.17077 0.00001 0.00000 0.00004 0.00009 -2.17068 D36 2.01604 -0.00001 0.00000 -0.00033 -0.00035 2.01568 D37 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 D38 2.09638 0.00002 0.00000 0.00030 0.00044 2.09682 D39 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 D40 -2.01604 0.00001 0.00000 0.00019 0.00035 -2.01568 D41 -1.12996 0.00000 0.00000 -0.00024 -0.00029 -1.13025 D42 1.63703 0.00002 0.00000 0.00088 0.00084 1.63788 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001330 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-2.274528D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,7) 1.074 1.0869 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1393 1.5481 3.3632 -DE/DX = 0.0001 ! ! R7 R(3,13) 1.074 1.0997 1.0869 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,16) 1.074 1.0997 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,11) 1.074 1.0869 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1393 3.3632 1.5481 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 119.6466 121.8532 112.9007 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8342 121.6758 113.062 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7005 116.4705 106.641 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6741 125.3238 125.3238 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4445 118.9618 115.7101 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4445 115.7101 118.9618 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3933 100.0 61.0083 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6466 112.9007 121.8532 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8342 113.062 121.6758 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0561 111.4224 98.0182 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3982 112.9209 111.999 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7005 106.641 116.4705 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3933 100.0 61.0083 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3982 112.9209 111.999 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0561 111.4224 98.0182 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8342 113.062 121.6758 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6466 112.9007 121.8532 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7005 106.641 116.4705 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6741 125.3238 125.3238 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4445 115.7101 118.9618 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4445 118.9618 115.7101 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8342 121.6758 113.062 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6466 121.8532 112.9007 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7005 116.4705 106.641 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3933 61.0083 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0561 98.0182 111.4224 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3982 111.999 112.9209 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3933 61.0083 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3982 111.999 112.9209 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0561 98.0182 111.4224 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9864 179.5841 -122.9326 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4492 0.375 57.8354 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4486 -0.6929 -1.7525 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.0142 -179.902 179.0156 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.742 -118.5716 -98.59 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9864 122.9326 -179.5841 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4486 1.7525 0.6929 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.7952 60.6604 80.6191 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4492 -57.8354 -0.375 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -167.0142 -179.0156 179.902 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1138 120.4262 115.0631 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3759 -119.5804 -122.09 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3759 119.5804 122.09 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5103 -119.9935 -122.8469 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1138 -120.4262 -115.0631 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5103 119.9935 122.8469 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.742 118.5716 98.59 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.7952 -60.6604 -80.6191 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4486 -1.7525 -0.6929 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 167.0142 179.0156 -179.902 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9864 -122.9326 179.5841 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4492 57.8354 0.375 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4486 0.6929 1.7525 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9864 -179.5841 122.9326 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -167.0142 179.902 -179.0156 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4492 -0.375 -57.8354 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.742 98.59 118.5716 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.7952 -80.6191 -60.6604 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1138 -115.0631 -120.4262 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3759 122.09 119.5804 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3759 -122.09 -119.5804 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5103 122.8469 119.9935 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1138 115.0631 120.4262 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5103 -122.8469 -119.9935 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.742 -98.59 -118.5716 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.7952 80.6191 60.6604 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731054 2.315264 1.393585 2 6 0 1.447970 1.332083 0.739407 3 6 0 0.891871 0.587363 -0.282702 4 6 0 -0.669570 -0.503199 0.691641 5 6 0 -0.580594 -0.084732 2.005235 6 6 0 -0.830387 1.224702 2.367927 7 1 0 1.173052 2.830151 2.226006 8 1 0 2.299146 0.915804 1.250163 9 1 0 0.013049 -0.680882 2.676693 10 1 0 -1.583327 1.775251 1.835068 11 1 0 -0.689030 1.529612 3.387949 12 1 0 0.016377 2.892537 0.836849 13 1 0 1.456190 -0.212037 -0.725308 14 1 0 0.187092 1.058284 -0.942612 15 1 0 -1.412612 -0.059002 0.055607 16 1 0 -0.405891 -1.512576 0.436636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381507 0.000000 3 C 2.412766 1.381507 0.000000 4 C 3.224625 2.802592 2.139338 0.000000 5 C 2.802592 2.779345 2.802592 1.381507 0.000000 6 C 2.139338 2.802592 3.224625 2.412766 1.381507 7 H 1.073963 2.128324 3.376800 4.106185 3.408894 8 H 2.106649 1.076412 2.106649 3.337483 3.140718 9 H 3.337483 3.140718 3.337483 2.106649 1.076412 10 H 2.417206 3.253557 3.467367 2.708082 2.119898 11 H 2.571260 3.408894 4.106185 3.376800 2.128324 12 H 1.074226 2.119898 2.708082 3.467367 3.253557 13 H 3.376800 2.128324 1.073963 2.571260 3.408894 14 H 2.708082 2.119898 1.074226 2.417206 3.253557 15 H 3.467367 3.253557 2.417206 1.074226 2.119898 16 H 4.106185 3.408894 2.571260 1.073963 2.128324 6 7 8 9 10 6 C 0.000000 7 H 2.571260 0.000000 8 H 3.337483 2.425919 0.000000 9 H 2.106649 3.725062 3.132193 0.000000 10 H 1.074226 2.977125 4.019249 3.047842 0.000000 11 H 1.073963 2.551247 3.725062 2.425919 1.808742 12 H 2.417206 1.808742 3.047842 4.019249 2.191762 13 H 4.106185 4.247979 2.425919 3.725062 4.443366 14 H 3.467367 3.761884 3.047842 4.019249 3.371043 15 H 2.708082 4.443366 4.019249 3.047842 2.561271 16 H 3.376800 4.955218 3.725062 2.425919 3.761884 11 12 13 14 15 11 H 0.000000 12 H 2.977125 0.000000 13 H 4.955218 3.761884 0.000000 14 H 4.443366 2.561271 1.808742 0.000000 15 H 3.761884 3.371043 2.977125 2.191762 0.000000 16 H 4.247979 4.443366 2.551247 2.977125 1.808742 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 1.206383 1.069669 0.178366 2 6 0 0.000000 1.389673 -0.413916 3 6 0 -1.206383 1.069669 0.178366 4 6 0 -1.206383 -1.069669 0.178366 5 6 0 0.000000 -1.389673 -0.413916 6 6 0 1.206383 -1.069669 0.178366 7 1 0 2.123990 1.275624 -0.340264 8 1 0 0.000000 1.566097 -1.475772 9 1 0 0.000000 -1.566097 -1.475772 10 1 0 1.280636 -1.095881 1.249702 11 1 0 2.123990 -1.275624 -0.340264 12 1 0 1.280636 1.095881 1.249702 13 1 0 -2.123990 1.275624 -0.340264 14 1 0 -1.280636 1.095881 1.249702 15 1 0 -1.280636 -1.095881 1.249702 16 1 0 -2.123990 -1.275624 -0.340264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349437 3.7602463 2.3808318 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09243 -1.03907 -0.94473 -0.87849 Alpha occ. eigenvalues -- -0.77588 -0.72503 -0.66477 -0.62737 -0.61204 Alpha occ. eigenvalues -- -0.56342 -0.54071 -0.52287 -0.50445 -0.48527 Alpha occ. eigenvalues -- -0.47657 -0.31358 -0.29209 Alpha virt. eigenvalues -- 0.14555 0.17083 0.26433 0.28736 0.30576 Alpha virt. eigenvalues -- 0.31841 0.34075 0.35694 0.37628 0.38685 Alpha virt. eigenvalues -- 0.38928 0.42540 0.43030 0.48098 0.53544 Alpha virt. eigenvalues -- 0.59314 0.63304 0.84110 0.87178 0.96817 Alpha virt. eigenvalues -- 0.96899 0.98627 1.00494 1.01006 1.07037 Alpha virt. eigenvalues -- 1.08311 1.09467 1.12986 1.16188 1.18653 Alpha virt. eigenvalues -- 1.25690 1.25775 1.31738 1.32586 1.32649 Alpha virt. eigenvalues -- 1.36834 1.37287 1.37370 1.40834 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46666 1.47397 1.61237 1.78593 Alpha virt. eigenvalues -- 1.84853 1.86690 1.97398 2.11083 2.63514 Alpha virt. eigenvalues -- 2.69635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342481 0.439224 -0.105828 -0.020034 -0.033044 0.081102 2 C 0.439224 5.282040 0.439224 -0.033044 -0.086121 -0.033044 3 C -0.105828 0.439224 5.342481 0.081102 -0.033044 -0.020034 4 C -0.020034 -0.033044 0.081102 5.342481 0.439224 -0.105828 5 C -0.033044 -0.086121 -0.033044 0.439224 5.282040 0.439224 6 C 0.081102 -0.033044 -0.020034 -0.105828 0.439224 5.342481 7 H 0.392460 -0.044198 0.003247 0.000121 0.000417 -0.009525 8 H -0.043491 0.407746 -0.043491 0.000476 -0.000292 0.000476 9 H 0.000476 -0.000292 0.000476 -0.043491 0.407746 -0.043491 10 H -0.016310 -0.000073 0.000334 0.000910 -0.054330 0.395182 11 H -0.009525 0.000417 0.000121 0.003247 -0.044198 0.392460 12 H 0.395182 -0.054330 0.000910 0.000334 -0.000073 -0.016310 13 H 0.003247 -0.044198 0.392460 -0.009525 0.000417 0.000121 14 H 0.000910 -0.054330 0.395182 -0.016310 -0.000073 0.000334 15 H 0.000334 -0.000073 -0.016310 0.395182 -0.054330 0.000910 16 H 0.000121 0.000417 -0.009525 0.392460 -0.044198 0.003247 7 8 9 10 11 12 1 C 0.392460 -0.043491 0.000476 -0.016310 -0.009525 0.395182 2 C -0.044198 0.407746 -0.000292 -0.000073 0.000417 -0.054330 3 C 0.003247 -0.043491 0.000476 0.000334 0.000121 0.000910 4 C 0.000121 0.000476 -0.043491 0.000910 0.003247 0.000334 5 C 0.000417 -0.000292 0.407746 -0.054330 -0.044198 -0.000073 6 C -0.009525 0.000476 -0.043491 0.395182 0.392460 -0.016310 7 H 0.468272 -0.002368 -0.000007 0.000227 -0.000082 -0.023463 8 H -0.002368 0.469858 0.000042 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000042 0.469858 0.002376 -0.002368 -0.000006 10 H 0.000227 -0.000006 0.002376 0.477440 -0.023463 -0.001580 11 H -0.000082 -0.000007 -0.002368 -0.023463 0.468272 0.000227 12 H -0.023463 0.002376 -0.000006 -0.001580 0.000227 0.477440 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000069 -0.000004 0.001748 15 H -0.000004 -0.000006 0.002376 0.001748 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000910 0.000334 0.000121 2 C -0.044198 -0.054330 -0.000073 0.000417 3 C 0.392460 0.395182 -0.016310 -0.009525 4 C -0.009525 -0.016310 0.395182 0.392460 5 C 0.000417 -0.000073 -0.054330 -0.044198 6 C 0.000121 0.000334 0.000910 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002376 -0.002368 10 H -0.000004 -0.000069 0.001748 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001748 -0.000069 -0.000004 13 H 0.468272 -0.023463 0.000227 -0.000082 14 H -0.023463 0.477440 -0.001580 0.000227 15 H 0.000227 -0.001580 0.477440 -0.023463 16 H -0.000082 0.000227 -0.023463 0.468272 Mulliken atomic charges: 1 1 C -0.427303 2 C -0.219366 3 C -0.427303 4 C -0.427303 5 C -0.219366 6 C -0.427303 7 H 0.214994 8 H 0.208688 9 H 0.208688 10 H 0.217648 11 H 0.214994 12 H 0.217648 13 H 0.214994 14 H 0.217648 15 H 0.217648 16 H 0.214994 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005339 2 C -0.010678 3 C 0.005339 4 C 0.005339 5 C -0.010678 6 C 0.005339 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.6787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7134 YY= -44.8340 ZZ= -36.1437 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1837 YY= -5.9370 ZZ= 2.7533 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4130 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4277 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2384 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7439 YYYY= -435.0496 ZZZZ= -89.1475 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4633 XXZZ= -68.2370 YYZZ= -75.9885 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288482722809D+02 E-N=-9.960418337059D+02 KE= 2.312136839184D+02 Symmetry A1 KE= 7.439016085886D+01 Symmetry A2 KE= 3.974704628236D+01 Symmetry B1 KE= 4.104594764156D+01 Symmetry B2 KE= 7.603052913561D+01 1|1|UNPC-CHWS-141|FTS|RHF|3-21G|C6H10|YY2809|04-Nov-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||boat_transition_opt||0,1|C,0.7310542 111,2.3152640039,1.3935845315|C,1.4479696919,1.332083478,0.7394067821| C,0.8918708931,0.587362821,-0.2827016026|C,-0.6695703388,-0.503199164, 0.6916413289|C,-0.5805940371,-0.0847322445,2.0052352296|C,-0.830387020 7,1.2247020189,2.367927463|H,1.173052077,2.8301512293,2.2260059811|H,2 .2991461168,0.9158035333,1.2501632453|H,0.0130486082,-0.6808822631,2.6 766933655|H,-1.5833272494,1.775250812,1.8350678106|H,-0.6890295176,1.5 296121128,3.3879491927|H,0.0163767205,2.8925367535,0.8368488423|H,1.45 6190161,-0.2120370828,-0.7253075172|H,0.1870916254,1.0582837239,-0.942 6122463|H,-1.4126123445,-0.0590022176,0.055606722|H,-0.4058914337,-1.5 125761993,0.4366356943||Version=IA32W-G09RevB.01|State=1-A1|HF=-231.60 28022|RMSD=7.053e-009|RMSF=3.442e-005|Dipole=-0.0424217,0.0297262,-0.0 347113|Quadrupole=-1.3934171,0.5321451,0.861272,-2.4191937,2.1329262,1 .6592337|PG=C02V [SGV(C2H2),X(C4H8)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 04 15:54:39 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; ------------------- boat_transition_opt ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\boat_transition_opt.chk Charge = 0 Multiplicity = 1 C,0,0.7310542111,2.3152640039,1.3935845315 C,0,1.4479696919,1.332083478,0.7394067821 C,0,0.8918708931,0.587362821,-0.2827016026 C,0,-0.6695703388,-0.503199164,0.6916413289 C,0,-0.5805940371,-0.0847322445,2.0052352296 C,0,-0.8303870207,1.2247020189,2.367927463 H,0,1.173052077,2.8301512293,2.2260059811 H,0,2.2991461168,0.9158035333,1.2501632453 H,0,0.0130486082,-0.6808822631,2.6766933655 H,0,-1.5833272494,1.775250812,1.8350678106 H,0,-0.6890295176,1.5296121128,3.3879491927 H,0,0.0163767205,2.8925367535,0.8368488423 H,0,1.456190161,-0.2120370828,-0.7253075172 H,0,0.1870916254,1.0582837239,-0.9426122463 H,0,-1.4126123445,-0.0590022176,0.055606722 H,0,-0.4058914337,-1.5125761993,0.4366356943 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1393 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.074 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1393 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6466 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8342 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.7005 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6741 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4445 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4445 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3933 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6466 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8342 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0561 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3982 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.7005 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3933 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3982 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0561 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8342 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6466 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.7005 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6741 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4445 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4445 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8342 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6466 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.7005 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3933 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0561 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3982 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3933 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3982 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0561 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 175.9864 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4492 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4486 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 167.0142 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.742 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.9864 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4486 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.7952 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4492 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -167.0142 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1138 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3759 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3759 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5103 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1138 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.5103 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.742 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.7952 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4486 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 167.0142 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 175.9864 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4492 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4486 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -175.9864 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -167.0142 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4492 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.742 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.7952 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1138 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3759 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3759 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5103 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1138 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.5103 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.742 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.7952 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731054 2.315264 1.393585 2 6 0 1.447970 1.332083 0.739407 3 6 0 0.891871 0.587363 -0.282702 4 6 0 -0.669570 -0.503199 0.691641 5 6 0 -0.580594 -0.084732 2.005235 6 6 0 -0.830387 1.224702 2.367927 7 1 0 1.173052 2.830151 2.226006 8 1 0 2.299146 0.915804 1.250163 9 1 0 0.013049 -0.680882 2.676693 10 1 0 -1.583327 1.775251 1.835068 11 1 0 -0.689030 1.529612 3.387949 12 1 0 0.016377 2.892537 0.836849 13 1 0 1.456190 -0.212037 -0.725308 14 1 0 0.187092 1.058284 -0.942612 15 1 0 -1.412612 -0.059002 0.055607 16 1 0 -0.405891 -1.512576 0.436636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381507 0.000000 3 C 2.412766 1.381507 0.000000 4 C 3.224625 2.802592 2.139338 0.000000 5 C 2.802592 2.779345 2.802592 1.381507 0.000000 6 C 2.139338 2.802592 3.224625 2.412766 1.381507 7 H 1.073963 2.128324 3.376800 4.106185 3.408894 8 H 2.106649 1.076412 2.106649 3.337483 3.140718 9 H 3.337483 3.140718 3.337483 2.106649 1.076412 10 H 2.417206 3.253557 3.467367 2.708082 2.119898 11 H 2.571260 3.408894 4.106185 3.376800 2.128324 12 H 1.074226 2.119898 2.708082 3.467367 3.253557 13 H 3.376800 2.128324 1.073963 2.571260 3.408894 14 H 2.708082 2.119898 1.074226 2.417206 3.253557 15 H 3.467367 3.253557 2.417206 1.074226 2.119898 16 H 4.106185 3.408894 2.571260 1.073963 2.128324 6 7 8 9 10 6 C 0.000000 7 H 2.571260 0.000000 8 H 3.337483 2.425919 0.000000 9 H 2.106649 3.725062 3.132193 0.000000 10 H 1.074226 2.977125 4.019249 3.047842 0.000000 11 H 1.073963 2.551247 3.725062 2.425919 1.808742 12 H 2.417206 1.808742 3.047842 4.019249 2.191762 13 H 4.106185 4.247979 2.425919 3.725062 4.443366 14 H 3.467367 3.761884 3.047842 4.019249 3.371043 15 H 2.708082 4.443366 4.019249 3.047842 2.561271 16 H 3.376800 4.955218 3.725062 2.425919 3.761884 11 12 13 14 15 11 H 0.000000 12 H 2.977125 0.000000 13 H 4.955218 3.761884 0.000000 14 H 4.443366 2.561271 1.808742 0.000000 15 H 3.761884 3.371043 2.977125 2.191762 0.000000 16 H 4.247979 4.443366 2.551247 2.977125 1.808742 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 1.206383 1.069669 0.178366 2 6 0 0.000000 1.389673 -0.413916 3 6 0 -1.206383 1.069669 0.178366 4 6 0 -1.206383 -1.069669 0.178366 5 6 0 0.000000 -1.389673 -0.413916 6 6 0 1.206383 -1.069669 0.178366 7 1 0 2.123990 1.275624 -0.340264 8 1 0 0.000000 1.566097 -1.475772 9 1 0 0.000000 -1.566097 -1.475772 10 1 0 1.280636 -1.095881 1.249702 11 1 0 2.123990 -1.275624 -0.340264 12 1 0 1.280636 1.095881 1.249702 13 1 0 -2.123990 1.275624 -0.340264 14 1 0 -1.280636 1.095881 1.249702 15 1 0 -1.280636 -1.095881 1.249702 16 1 0 -2.123990 -1.275624 -0.340264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349437 3.7602463 2.3808318 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8482722809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: \\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\boat_transition_opt.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 (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602802247 A.U. after 1 cycles Convg = 0.9946D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652396. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.19D-03 6.11D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-05 1.02D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.07D-13 3.03D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652588. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.60D-02 1.40D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.85D-03 3.64D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.28D-04 3.31D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-06 2.83D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.35D-08 2.82D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.62D-10 2.36D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-12 2.67D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.48D-14 2.31D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09243 -1.03907 -0.94473 -0.87849 Alpha occ. eigenvalues -- -0.77588 -0.72503 -0.66477 -0.62737 -0.61204 Alpha occ. eigenvalues -- -0.56342 -0.54071 -0.52287 -0.50445 -0.48527 Alpha occ. eigenvalues -- -0.47657 -0.31358 -0.29209 Alpha virt. eigenvalues -- 0.14555 0.17083 0.26433 0.28736 0.30576 Alpha virt. eigenvalues -- 0.31841 0.34075 0.35694 0.37628 0.38685 Alpha virt. eigenvalues -- 0.38928 0.42540 0.43030 0.48098 0.53544 Alpha virt. eigenvalues -- 0.59314 0.63304 0.84110 0.87178 0.96817 Alpha virt. eigenvalues -- 0.96899 0.98627 1.00494 1.01006 1.07037 Alpha virt. eigenvalues -- 1.08311 1.09467 1.12986 1.16188 1.18653 Alpha virt. eigenvalues -- 1.25690 1.25775 1.31738 1.32586 1.32649 Alpha virt. eigenvalues -- 1.36834 1.37287 1.37370 1.40834 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46666 1.47397 1.61237 1.78593 Alpha virt. eigenvalues -- 1.84853 1.86690 1.97398 2.11083 2.63514 Alpha virt. eigenvalues -- 2.69635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342481 0.439224 -0.105828 -0.020034 -0.033044 0.081102 2 C 0.439224 5.282040 0.439224 -0.033044 -0.086121 -0.033044 3 C -0.105828 0.439224 5.342481 0.081102 -0.033044 -0.020034 4 C -0.020034 -0.033044 0.081102 5.342481 0.439224 -0.105828 5 C -0.033044 -0.086121 -0.033044 0.439224 5.282040 0.439224 6 C 0.081102 -0.033044 -0.020034 -0.105828 0.439224 5.342481 7 H 0.392459 -0.044198 0.003247 0.000121 0.000417 -0.009525 8 H -0.043491 0.407746 -0.043491 0.000476 -0.000292 0.000476 9 H 0.000476 -0.000292 0.000476 -0.043491 0.407746 -0.043491 10 H -0.016310 -0.000073 0.000334 0.000910 -0.054330 0.395182 11 H -0.009525 0.000417 0.000121 0.003247 -0.044198 0.392459 12 H 0.395182 -0.054330 0.000910 0.000334 -0.000073 -0.016310 13 H 0.003247 -0.044198 0.392459 -0.009525 0.000417 0.000121 14 H 0.000910 -0.054330 0.395182 -0.016310 -0.000073 0.000334 15 H 0.000334 -0.000073 -0.016310 0.395182 -0.054330 0.000910 16 H 0.000121 0.000417 -0.009525 0.392459 -0.044198 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043491 0.000476 -0.016310 -0.009525 0.395182 2 C -0.044198 0.407746 -0.000292 -0.000073 0.000417 -0.054330 3 C 0.003247 -0.043491 0.000476 0.000334 0.000121 0.000910 4 C 0.000121 0.000476 -0.043491 0.000910 0.003247 0.000334 5 C 0.000417 -0.000292 0.407746 -0.054330 -0.044198 -0.000073 6 C -0.009525 0.000476 -0.043491 0.395182 0.392459 -0.016310 7 H 0.468272 -0.002368 -0.000007 0.000227 -0.000082 -0.023463 8 H -0.002368 0.469858 0.000042 -0.000006 -0.000007 0.002376 9 H -0.000007 0.000042 0.469858 0.002376 -0.002368 -0.000006 10 H 0.000227 -0.000006 0.002376 0.477440 -0.023463 -0.001580 11 H -0.000082 -0.000007 -0.002368 -0.023463 0.468272 0.000227 12 H -0.023463 0.002376 -0.000006 -0.001580 0.000227 0.477440 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000069 -0.000004 0.001748 15 H -0.000004 -0.000006 0.002376 0.001748 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000910 0.000334 0.000121 2 C -0.044198 -0.054330 -0.000073 0.000417 3 C 0.392459 0.395182 -0.016310 -0.009525 4 C -0.009525 -0.016310 0.395182 0.392459 5 C 0.000417 -0.000073 -0.054330 -0.044198 6 C 0.000121 0.000334 0.000910 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002376 -0.002368 10 H -0.000004 -0.000069 0.001748 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001748 -0.000069 -0.000004 13 H 0.468272 -0.023463 0.000227 -0.000082 14 H -0.023463 0.477440 -0.001580 0.000227 15 H 0.000227 -0.001580 0.477440 -0.023463 16 H -0.000082 0.000227 -0.023463 0.468272 Mulliken atomic charges: 1 1 C -0.427303 2 C -0.219366 3 C -0.427303 4 C -0.427303 5 C -0.219366 6 C -0.427303 7 H 0.214994 8 H 0.208688 9 H 0.208688 10 H 0.217648 11 H 0.214994 12 H 0.217648 13 H 0.214994 14 H 0.217648 15 H 0.217648 16 H 0.214994 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005339 2 C -0.010678 3 C 0.005339 4 C 0.005339 5 C -0.010678 6 C 0.005339 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064336 2 C -0.169044 3 C 0.064336 4 C 0.064336 5 C -0.169044 6 C 0.064336 7 H 0.005017 8 H 0.022899 9 H 0.022899 10 H 0.003720 11 H 0.005017 12 H 0.003720 13 H 0.005017 14 H 0.003720 15 H 0.003720 16 H 0.005017 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073073 2 C -0.146145 3 C 0.073073 4 C 0.073073 5 C -0.146145 6 C 0.073073 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.6787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7134 YY= -44.8340 ZZ= -36.1437 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1837 YY= -5.9370 ZZ= 2.7533 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4130 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4277 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2384 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7439 YYYY= -435.0496 ZZZZ= -89.1475 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4633 XXZZ= -68.2370 YYZZ= -75.9885 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288482722809D+02 E-N=-9.960418336790D+02 KE= 2.312136839025D+02 Symmetry A1 KE= 7.439016083367D+01 Symmetry A2 KE= 3.974704629607D+01 Symmetry B1 KE= 4.104594764126D+01 Symmetry B2 KE= 7.603052913146D+01 Exact polarizability: 74.222 0.000 63.720 0.000 0.000 50.338 Approx polarizability: 74.141 0.000 59.554 0.000 0.000 47.603 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 --- -840.1437 -5.2880 -0.5285 0.0012 0.0019 0.0028 Low frequencies --- 6.1434 155.2631 382.3933 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- -840.1437 155.2631 382.3933 Red. masses -- 8.4552 2.2247 5.3914 Frc consts -- 3.5163 0.0316 0.4645 IR Inten -- 1.6379 0.0000 0.0622 Raman Activ -- 27.0260 0.1932 41.8393 Depolar (P) -- 0.7500 0.7500 0.1866 Depolar (U) -- 0.8571 0.8571 0.3145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.29 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.29 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.29 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 12 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.08 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.3987 442.0106 459.4695 Red. masses -- 4.5467 2.1420 2.1555 Frc consts -- 0.4188 0.2466 0.2681 IR Inten -- 0.0000 12.3012 0.0029 Raman Activ -- 21.0561 18.1334 1.7704 Depolar (P) -- 0.7500 0.7500 0.1199 Depolar (U) -- 0.8571 0.8571 0.2141 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 0.07 -0.05 7 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.14 14 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 459.8188 494.3362 858.9308 Red. masses -- 1.7178 1.8150 1.4368 Frc consts -- 0.2140 0.2613 0.6245 IR Inten -- 2.7194 0.0399 0.1213 Raman Activ -- 0.6636 8.2058 5.1521 Depolar (P) -- 0.7500 0.2000 0.7295 Depolar (U) -- 0.8571 0.3333 0.8436 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.03 0.08 0.05 -0.02 -0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.02 -0.03 -0.08 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.02 0.03 -0.08 -0.05 -0.02 0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.02 0.03 0.08 -0.05 -0.02 -0.03 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.32 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.32 0.04 0.00 0.23 -0.07 10 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 12 1 0.36 0.09 -0.05 0.32 0.12 -0.04 0.08 0.21 0.00 13 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 14 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 865.6839 872.3844 886.3411 Red. masses -- 1.2606 1.4580 1.0882 Frc consts -- 0.5566 0.6538 0.5037 IR Inten -- 15.8830 72.1292 7.3728 Raman Activ -- 1.1334 6.2436 0.6259 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.03 2 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.03 0.03 -0.03 0.02 -0.02 -0.01 -0.03 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 5 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.03 7 1 0.06 -0.29 0.04 0.01 -0.38 -0.04 -0.07 -0.37 -0.20 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 10 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.18 0.02 11 1 0.06 0.29 0.04 -0.01 -0.38 0.04 -0.07 0.37 -0.20 12 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.18 0.02 13 1 0.06 0.29 -0.04 -0.01 -0.38 -0.04 -0.07 0.37 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.18 -0.02 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.18 -0.02 16 1 0.06 -0.29 -0.04 0.01 -0.38 0.04 -0.07 -0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.4946 1085.4053 1105.7748 Red. masses -- 1.2299 1.0420 1.8302 Frc consts -- 0.6981 0.7233 1.3185 IR Inten -- 0.0000 0.0000 2.6656 Raman Activ -- 0.7795 3.8355 7.2285 Depolar (P) -- 0.7500 0.7500 0.0457 Depolar (U) -- 0.8571 0.8571 0.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 7 1 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 10 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 0.07 0.09 -0.01 11 1 -0.11 0.27 -0.19 0.15 0.25 0.14 -0.20 0.18 -0.23 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.5259 1131.0776 1160.8461 Red. masses -- 1.0765 1.9151 1.2589 Frc consts -- 0.7949 1.4435 0.9995 IR Inten -- 0.2032 26.2934 0.1551 Raman Activ -- 0.0001 0.1118 19.2096 Depolar (P) -- 0.7500 0.7500 0.3218 Depolar (U) -- 0.8571 0.8571 0.4869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.14 0.01 -0.01 -0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.03 0.02 3 6 -0.02 0.01 -0.03 -0.14 0.01 -0.01 0.06 -0.03 0.00 4 6 -0.02 -0.01 -0.03 0.14 0.01 0.01 0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.02 6 6 -0.02 0.01 0.03 -0.14 0.01 0.01 -0.06 0.03 0.00 7 1 -0.17 0.19 -0.15 0.32 -0.05 0.27 -0.20 0.36 -0.10 8 1 0.26 0.00 0.00 0.00 -0.18 -0.07 0.00 -0.13 0.00 9 1 0.26 0.00 0.00 0.00 -0.18 0.07 0.00 0.13 0.00 10 1 0.25 0.25 0.01 0.08 -0.17 -0.01 0.03 -0.24 -0.01 11 1 -0.17 -0.19 -0.15 -0.32 -0.05 -0.27 -0.20 -0.36 -0.10 12 1 0.25 -0.25 0.01 -0.08 -0.17 0.01 0.03 0.24 -0.01 13 1 -0.17 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.36 -0.10 14 1 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.15 0.32 -0.05 -0.27 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.7611 1188.3549 1198.3779 Red. masses -- 1.2202 1.2182 1.2364 Frc consts -- 0.9720 1.0136 1.0461 IR Inten -- 31.6121 0.0001 0.0000 Raman Activ -- 2.9823 5.3885 6.9290 Depolar (P) -- 0.7500 0.1480 0.7500 Depolar (U) -- 0.8571 0.2579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.05 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.02 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.02 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.05 0.03 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.05 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.05 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.6591 1396.5452 1403.1284 Red. masses -- 1.2705 1.4491 2.0925 Frc consts -- 1.1117 1.6652 2.4272 IR Inten -- 20.4627 3.5395 2.1060 Raman Activ -- 3.2369 7.0469 2.6241 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 7 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.14 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.14 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 11 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 12 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 13 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.7350 1423.5552 1582.9635 Red. masses -- 1.8751 1.3474 1.3347 Frc consts -- 2.2205 1.6087 1.9705 IR Inten -- 0.1056 0.0000 10.3870 Raman Activ -- 9.9247 8.8233 0.0174 Depolar (P) -- 0.0498 0.7500 0.7500 Depolar (U) -- 0.0949 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 10 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 11 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 12 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 13 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 14 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 28 29 30 A2 B2 B1 Frequencies -- 1599.6525 1671.3176 1686.9826 Red. masses -- 1.1982 1.2690 1.5066 Frc consts -- 1.8065 2.0885 2.5261 IR Inten -- 0.0000 0.5790 0.0548 Raman Activ -- 9.2777 3.5401 23.4326 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.06 -0.01 0.04 0.07 0.02 0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 11 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 -0.34 -0.09 0.05 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.08 -0.06 0.27 31 32 33 A1 A2 B2 Frequencies -- 1687.0516 1747.3924 3301.7039 Red. masses -- 1.2400 2.8524 1.0716 Frc consts -- 2.0793 5.1315 6.8827 IR Inten -- 8.4821 0.0000 0.5498 Raman Activ -- 10.5261 22.0596 20.8054 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.12 -0.02 0.03 0.02 0.00 0.00 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 0.05 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 -0.02 0.00 0.00 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 0.02 0.00 0.00 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 -0.01 -0.05 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.02 0.00 0.00 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.21 -0.05 0.13 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.09 -0.54 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.09 0.54 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.07 0.01 0.00 0.18 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.21 -0.05 -0.13 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.07 -0.01 0.00 -0.18 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.21 -0.05 0.13 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.07 0.01 0.00 -0.18 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.07 -0.01 0.00 0.18 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.21 -0.05 -0.13 34 35 36 A2 A1 B2 Frequencies -- 3302.8046 3306.9385 3308.8272 Red. masses -- 1.0589 1.0817 1.0747 Frc consts -- 6.8057 6.9695 6.9323 IR Inten -- 0.0000 27.4565 30.9735 Raman Activ -- 27.1079 78.0683 1.9330 Depolar (P) -- 0.7500 0.6977 0.7500 Depolar (U) -- 0.8571 0.8220 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 -0.17 -0.03 0.10 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.40 9 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.40 10 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.35 11 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.17 -0.03 -0.10 12 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 13 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.17 -0.03 0.10 14 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.35 15 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.35 16 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 -0.17 -0.03 -0.10 37 38 39 B1 A1 A2 Frequencies -- 3317.4228 3324.5324 3379.7158 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8451 6.9305 7.5045 IR Inten -- 31.0173 1.1169 0.0000 Raman Activ -- 0.3039 361.6612 23.3028 Depolar (P) -- 0.7500 0.0783 0.7500 Depolar (U) -- 0.8571 0.1453 0.8571 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 0.02 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 0.02 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 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.00 0.36 0.03 0.00 0.30 11 1 -0.29 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.36 0.02 0.00 0.36 -0.03 0.00 -0.30 13 1 -0.29 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.36 -0.02 0.00 0.36 -0.03 0.00 0.30 15 1 -0.02 0.00 0.36 -0.02 0.00 0.36 0.03 0.00 -0.30 16 1 -0.29 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.8050 3396.8242 3403.6474 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5732 7.6030 IR Inten -- 1.5357 12.4181 40.1207 Raman Activ -- 36.0007 91.9264 97.5117 Depolar (P) -- 0.7500 0.7500 0.6072 Depolar (U) -- 0.8571 0.8571 0.7556 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 0.00 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 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 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 0.00 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.06 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 -0.30 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 -0.06 -0.17 12 1 0.03 0.00 0.30 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 0.06 -0.17 14 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.30 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 -0.06 -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 -- 397.96331 479.95292 758.02971 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) 0.21764 0.18046 0.11426 Rotational constants (GHZ): 4.53494 3.76025 2.38083 1 imaginary frequencies ignored. Zero-point vibrational energy 398756.3 (Joules/Mol) 95.30505 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.39 550.18 568.89 635.95 661.07 (Kelvin) 661.58 711.24 1235.81 1245.52 1255.17 1275.25 1412.15 1561.65 1590.96 1610.75 1627.37 1670.20 1672.95 1709.78 1724.20 1753.38 2009.31 2018.79 2039.80 2048.18 2277.53 2301.54 2404.65 2427.19 2427.29 2514.10 4750.41 4751.99 4757.94 4760.66 4773.03 4783.25 4862.65 4868.53 4887.27 4897.08 Zero-point correction= 0.151878 (Hartree/Particle) Thermal correction to Energy= 0.157506 Thermal correction to Enthalpy= 0.158450 Thermal correction to Gibbs Free Energy= 0.123688 Sum of electronic and zero-point Energies= -231.450924 Sum of electronic and thermal Energies= -231.445296 Sum of electronic and thermal Enthalpies= -231.444352 Sum of electronic and thermal Free Energies= -231.479114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.555 73.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.096 Vibrational 97.059 15.594 8.936 Vibration 1 0.620 1.897 2.607 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.128045D-56 -56.892636 -131.000135 Total V=0 0.925483D+13 12.966368 29.856167 Vib (Bot) 0.643260D-69 -69.191613 -159.319578 Vib (Bot) 1 0.130395D+01 0.115262 0.265401 Vib (Bot) 2 0.472034D+00 -0.326027 -0.750705 Vib (Bot) 3 0.452289D+00 -0.344584 -0.793433 Vib (Bot) 4 0.390475D+00 -0.408407 -0.940391 Vib (Bot) 5 0.370346D+00 -0.431392 -0.993318 Vib (Bot) 6 0.369958D+00 -0.431848 -0.994366 Vib (Bot) 7 0.334140D+00 -0.476072 -1.096195 Vib (V=0) 0.464933D+01 0.667391 1.536724 Vib (V=0) 1 0.189653D+01 0.277960 0.640026 Vib (V=0) 2 0.118762D+01 0.074676 0.171948 Vib (V=0) 3 0.117421D+01 0.069748 0.160600 Vib (V=0) 4 0.113441D+01 0.054768 0.126109 Vib (V=0) 5 0.112222D+01 0.050078 0.115308 Vib (V=0) 6 0.112199D+01 0.049988 0.115102 Vib (V=0) 7 0.110137D+01 0.041934 0.096558 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681052D+05 4.833180 11.128809 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042077 -0.000037958 -0.000039433 2 6 -0.000007568 -0.000061536 0.000062705 3 6 0.000034428 0.000044233 0.000040304 4 6 -0.000008373 0.000014340 0.000067011 5 6 0.000087974 0.000005193 0.000003087 6 6 -0.000000723 -0.000067851 -0.000012725 7 1 0.000001132 0.000002626 -0.000039540 8 1 0.000008939 0.000037240 -0.000037529 9 1 -0.000053247 -0.000006192 0.000001275 10 1 -0.000031063 0.000024753 0.000031241 11 1 -0.000028316 -0.000017941 -0.000021165 12 1 0.000004382 0.000049510 0.000009123 13 1 -0.000002290 0.000039387 -0.000003878 14 1 0.000009915 -0.000009934 -0.000048545 15 1 -0.000025530 -0.000034691 -0.000026427 16 1 -0.000031737 0.000018820 0.000014498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087974 RMS 0.000034420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062350 RMS 0.000019496 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07802 0.00294 0.00917 0.01564 0.01656 Eigenvalues --- 0.01702 0.03080 0.03120 0.03764 0.03994 Eigenvalues --- 0.04925 0.04999 0.05489 0.05886 0.06445 Eigenvalues --- 0.06457 0.06621 0.06645 0.06918 0.07542 Eigenvalues --- 0.08525 0.08746 0.10167 0.13076 0.13194 Eigenvalues --- 0.14240 0.16310 0.22109 0.38554 0.38602 Eigenvalues --- 0.38955 0.39090 0.39277 0.39609 0.39763 Eigenvalues --- 0.39798 0.39880 0.40185 0.40262 0.48004 Eigenvalues --- 0.48491 0.57761 Eigenvectors required to have negative eigenvalues: R6 R16 R12 R4 R9 1 0.55508 -0.55508 0.15004 -0.15004 -0.15004 R1 D23 D4 D10 D28 1 0.15004 0.11743 -0.11743 -0.11743 0.11743 Angle between quadratic step and forces= 47.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044632 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00003 0.00000 -0.00012 -0.00012 2.61055 R2 2.02950 -0.00003 0.00000 -0.00005 -0.00005 2.02944 R3 2.02999 0.00002 0.00000 0.00004 0.00004 2.03003 R4 2.61067 -0.00003 0.00000 -0.00012 -0.00012 2.61055 R5 2.03412 -0.00003 0.00000 -0.00008 -0.00008 2.03404 R6 4.04276 0.00006 0.00000 0.00122 0.00122 4.04398 R7 2.02950 -0.00003 0.00000 -0.00005 -0.00005 2.02944 R8 2.02999 0.00002 0.00000 0.00004 0.00004 2.03003 R9 2.61067 -0.00003 0.00000 -0.00012 -0.00012 2.61055 R10 2.02999 0.00002 0.00000 0.00004 0.00004 2.03003 R11 2.02950 -0.00003 0.00000 -0.00005 -0.00005 2.02944 R12 2.61067 -0.00003 0.00000 -0.00012 -0.00012 2.61055 R13 2.03412 -0.00003 0.00000 -0.00008 -0.00008 2.03404 R14 2.02999 0.00002 0.00000 0.00004 0.00004 2.03003 R15 2.02950 -0.00003 0.00000 -0.00005 -0.00005 2.02944 R16 4.04276 0.00006 0.00000 0.00122 0.00122 4.04398 A1 2.08823 -0.00002 0.00000 -0.00013 -0.00013 2.08810 A2 2.07405 0.00002 0.00000 0.00034 0.00034 2.07439 A3 2.00190 -0.00002 0.00000 -0.00025 -0.00025 2.00165 A4 2.12361 0.00000 0.00000 0.00018 0.00018 2.12379 A5 2.04979 0.00000 0.00000 0.00010 0.00010 2.04989 A6 2.04979 0.00000 0.00000 0.00010 0.00010 2.04989 A7 1.80455 0.00000 0.00000 -0.00014 -0.00014 1.80442 A8 2.08823 -0.00002 0.00000 -0.00013 -0.00013 2.08810 A9 2.07405 0.00002 0.00000 0.00034 0.00034 2.07439 A10 1.76376 0.00002 0.00000 0.00030 0.00030 1.76406 A11 1.59520 0.00001 0.00000 -0.00007 -0.00007 1.59512 A12 2.00190 -0.00002 0.00000 -0.00025 -0.00025 2.00165 A13 1.80455 0.00000 0.00000 -0.00014 -0.00014 1.80442 A14 1.59520 0.00001 0.00000 -0.00007 -0.00007 1.59512 A15 1.76376 0.00002 0.00000 0.00030 0.00030 1.76406 A16 2.07405 0.00002 0.00000 0.00034 0.00034 2.07439 A17 2.08823 -0.00002 0.00000 -0.00013 -0.00013 2.08810 A18 2.00190 -0.00002 0.00000 -0.00025 -0.00025 2.00165 A19 2.12361 0.00000 0.00000 0.00018 0.00018 2.12379 A20 2.04979 0.00000 0.00000 0.00010 0.00010 2.04989 A21 2.04979 0.00000 0.00000 0.00010 0.00010 2.04989 A22 2.07405 0.00002 0.00000 0.00034 0.00034 2.07439 A23 2.08823 -0.00002 0.00000 -0.00013 -0.00013 2.08810 A24 2.00190 -0.00002 0.00000 -0.00025 -0.00025 2.00165 A25 1.80455 0.00000 0.00000 -0.00014 -0.00014 1.80442 A26 1.76376 0.00002 0.00000 0.00030 0.00030 1.76406 A27 1.59520 0.00001 0.00000 -0.00007 -0.00007 1.59512 A28 1.80455 0.00000 0.00000 -0.00014 -0.00014 1.80442 A29 1.59520 0.00001 0.00000 -0.00007 -0.00007 1.59512 A30 1.76376 0.00002 0.00000 0.00030 0.00030 1.76406 D1 3.07154 0.00002 0.00000 0.00040 0.00040 3.07194 D2 0.30455 0.00000 0.00000 -0.00076 -0.00076 0.30379 D3 -0.60124 -0.00001 0.00000 0.00024 0.00024 -0.60100 D4 2.91495 -0.00003 0.00000 -0.00091 -0.00091 2.91404 D5 -1.12996 0.00000 0.00000 -0.00019 -0.00019 -1.13015 D6 -3.07154 -0.00002 0.00000 -0.00040 -0.00040 -3.07194 D7 0.60124 0.00001 0.00000 -0.00024 -0.00024 0.60100 D8 1.63703 0.00002 0.00000 0.00097 0.00097 1.63801 D9 -0.30455 0.00000 0.00000 0.00076 0.00076 -0.30379 D10 -2.91495 0.00003 0.00000 0.00091 0.00091 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09638 0.00002 0.00000 0.00031 0.00031 2.09669 D13 -2.17077 0.00001 0.00000 0.00007 0.00007 -2.17070 D14 2.17077 -0.00001 0.00000 -0.00007 -0.00007 2.17070 D15 -2.01604 0.00001 0.00000 0.00024 0.00024 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09638 -0.00002 0.00000 -0.00031 -0.00031 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01604 -0.00001 0.00000 -0.00024 -0.00024 2.01580 D20 1.12996 0.00000 0.00000 0.00019 0.00019 1.13015 D21 -1.63703 -0.00002 0.00000 -0.00097 -0.00097 -1.63801 D22 -0.60124 -0.00001 0.00000 0.00024 0.00024 -0.60100 D23 2.91495 -0.00003 0.00000 -0.00091 -0.00091 2.91404 D24 3.07154 0.00002 0.00000 0.00040 0.00040 3.07194 D25 0.30455 0.00000 0.00000 -0.00076 -0.00076 0.30379 D26 0.60124 0.00001 0.00000 -0.00024 -0.00024 0.60100 D27 -3.07154 -0.00002 0.00000 -0.00040 -0.00040 -3.07194 D28 -2.91495 0.00003 0.00000 0.00091 0.00091 -2.91404 D29 -0.30455 0.00000 0.00000 0.00076 0.00076 -0.30379 D30 1.12996 0.00000 0.00000 0.00019 0.00019 1.13015 D31 -1.63703 -0.00002 0.00000 -0.00097 -0.00097 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09638 -0.00002 0.00000 -0.00031 -0.00031 -2.09669 D34 2.17077 -0.00001 0.00000 -0.00007 -0.00007 2.17070 D35 -2.17077 0.00001 0.00000 0.00007 0.00007 -2.17070 D36 2.01604 -0.00001 0.00000 -0.00024 -0.00024 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09638 0.00002 0.00000 0.00031 0.00031 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01604 0.00001 0.00000 0.00024 0.00024 -2.01580 D41 -1.12996 0.00000 0.00000 -0.00019 -0.00019 -1.13015 D42 1.63703 0.00002 0.00000 0.00097 0.00097 1.63801 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001616 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-2.429014D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,7) 1.074 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1393 -DE/DX = 0.0001 ! ! R7 R(3,13) 1.074 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.074 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.074 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1393 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 119.6466 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8342 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7005 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6741 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4445 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4445 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3933 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6466 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8342 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0561 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3982 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7005 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3933 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3982 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0561 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8342 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6466 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7005 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6741 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4445 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4445 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8342 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6466 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7005 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3933 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0561 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3982 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3933 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3982 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0561 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9864 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4492 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4486 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.0142 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.742 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9864 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4486 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.7952 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4492 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -167.0142 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1138 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3759 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3759 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5103 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1138 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5103 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.742 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.7952 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4486 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 167.0142 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9864 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4492 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4486 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9864 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -167.0142 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4492 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.742 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.7952 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1138 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3759 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3759 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5103 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1138 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5103 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.742 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.7952 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-141|Freq|RHF|3-21G|C6H10|YY2809|04-Nov-2011|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||boat_transition _opt||0,1|C,0.7310542111,2.3152640039,1.3935845315|C,1.4479696919,1.33 2083478,0.7394067821|C,0.8918708931,0.587362821,-0.2827016026|C,-0.669 5703388,-0.503199164,0.6916413289|C,-0.5805940371,-0.0847322445,2.0052 352296|C,-0.8303870207,1.2247020189,2.367927463|H,1.173052077,2.830151 2293,2.2260059811|H,2.2991461168,0.9158035333,1.2501632453|H,0.0130486 082,-0.6808822631,2.6766933655|H,-1.5833272494,1.775250812,1.835067810 6|H,-0.6890295176,1.5296121128,3.3879491927|H,0.0163767205,2.892536753 5,0.8368488423|H,1.456190161,-0.2120370828,-0.7253075172|H,0.187091625 4,1.0582837239,-0.9426122463|H,-1.4126123445,-0.0590022176,0.055606722 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,-0.00000309,0.00000072,0.00006785,0.00001273,-0.00000113,-0.00000263, 0.00003954,-0.00000894,-0.00003724,0.00003753,0.00005325,0.00000619,-0 .00000127,0.00003106,-0.00002475,-0.00003124,0.00002832,0.00001794,0.0 0002117,-0.00000438,-0.00004951,-0.00000912,0.00000229,-0.00003939,0.0 0000388,-0.00000991,0.00000993,0.00004855,0.00002553,0.00003469,0.0000 2643,0.00003174,-0.00001882,-0.00001450|||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 04 15:54:46 2011.