Entering Link 1 = C:\G09W\l1.exe PID= 5296. 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 03-Feb-2014 ****************************************** %chk=F:\CompPHYS\JG_parte_Qst2_OPTFREQ_numbered_likets.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 -1.1537 2.79377 0.14534 C -1.14754 1.54777 -0.32969 C -0.60747 0.34466 0.39393 C 0.51284 -0.07853 -0.58699 C 0.35085 0.98176 -1.64166 C 1.27985 1.87452 -1.98542 H -1.55314 3.62518 -0.4295 H -1.54983 1.35974 -1.32718 H -0.6193 1.00824 -2.14194 H 2.26085 1.88836 -1.51393 H 1.10057 2.62277 -2.75304 H -0.76237 3.03036 1.13314 H -1.35525 -0.45217 0.51731 H -0.23037 0.58064 1.39774 H 1.50896 -0.07638 -0.12518 H 0.34622 -1.09489 -0.97247 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.52652 -0.08369 -0.59897 C 0.36453 0.97659 -1.65363 C 1.29353 1.86935 -1.9974 C -1.14002 2.7886 0.13337 C -1.13386 1.5426 -0.34167 C -0.59379 0.3395 0.38196 H 0.3599 -1.10005 -0.98444 H -0.60562 1.00307 -2.15392 H -1.53615 1.35458 -1.33916 H -0.21669 0.57547 1.38576 H -1.34157 -0.45734 0.50533 H 1.52264 -0.08154 -0.13716 H 1.11425 2.6176 -2.76501 H 2.27453 1.8832 -1.52591 H -0.74869 3.02519 1.12116 H -1.53946 3.62002 -0.44148 Iteration 1 RMS(Cart)= 0.09344395 RMS(Int)= 0.24261887 Iteration 2 RMS(Cart)= 0.05380777 RMS(Int)= 0.17980341 Iteration 3 RMS(Cart)= 0.05563632 RMS(Int)= 0.12673060 Iteration 4 RMS(Cart)= 0.06144235 RMS(Int)= 0.08211774 Iteration 5 RMS(Cart)= 0.05326350 RMS(Int)= 0.04473031 Iteration 6 RMS(Cart)= 0.04581975 RMS(Int)= 0.01930302 Iteration 7 RMS(Cart)= 0.00981365 RMS(Int)= 0.01787079 Iteration 8 RMS(Cart)= 0.00007271 RMS(Int)= 0.01787070 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.01787070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 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) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4553 1.548 3.3626 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) 1.4189 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) 1.4189 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) 2.4553 3.3626 1.548 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8726 121.8748 112.9149 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3296 121.6482 113.0304 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0746 116.4763 106.6612 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.236 125.2829 125.2829 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3799 118.989 115.7235 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3799 115.7235 118.989 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.7014 100.0 61.0197 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8726 112.9149 121.8748 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3296 113.0304 121.6482 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7864 111.4145 98.0452 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.0568 112.9241 111.9793 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0746 106.6612 116.4763 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.7014 100.0 61.0197 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.0568 112.9241 111.9793 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7864 111.4145 98.0452 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3296 113.0304 121.6482 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8726 112.9149 121.8748 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0746 106.6612 116.4763 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.236 125.2829 125.2829 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3799 115.7235 118.989 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3799 118.989 115.7235 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3296 121.6482 113.0304 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8726 121.8748 112.9149 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0746 116.4763 106.6612 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.7013 61.0197 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7864 98.0452 111.4145 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.0568 111.9793 112.9241 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.7013 61.0197 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.0568 111.9793 112.9241 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7864 98.0452 111.4145 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -151.0009 179.578 -122.9574 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.7692 0.3886 57.8297 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.7221 -0.7232 -1.7636 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.048 -179.9125 179.0235 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.4281 -118.5499 -98.5536 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 151.0009 122.9574 -179.578 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.7221 1.7636 0.7232 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.8018 60.663 80.6357 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.7692 -57.8297 -0.3886 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.048 -179.0235 179.9125 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 117.983 120.3904 115.0417 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6837 -119.5935 -122.0978 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6837 119.5935 122.0978 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.3333 -120.0161 -122.8606 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -117.983 -120.3904 -115.0417 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.3333 120.0161 122.8606 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.4281 118.5499 98.5536 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.8018 -60.663 -80.6357 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.7221 -1.7636 -0.7232 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.048 179.0235 -179.9125 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -151.0009 -122.9574 179.578 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.7692 57.8297 0.3886 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.7221 0.7232 1.7636 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 151.0009 -179.578 122.9574 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.048 179.9125 -179.0235 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.7692 -0.3886 -57.8297 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.4281 98.5536 118.5499 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.8018 -80.6357 -60.663 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -117.983 -115.0417 -120.3904 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.6837 122.0978 119.5935 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6837 -122.0978 -119.5935 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.3333 122.8606 120.0161 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 117.983 115.0417 120.3904 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.3333 -122.8606 -120.0161 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.4281 -98.5536 -118.5499 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.8018 80.6357 60.663 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 -0.761888 2.805666 -0.128224 2 6 0 -1.120989 1.445529 -0.313373 3 6 0 -0.975004 0.420901 0.657209 4 6 0 0.801928 -0.250321 -0.898637 5 6 0 0.324108 0.899656 -1.578671 6 6 0 1.015044 2.134444 -1.684070 7 1 0 -1.287718 3.602279 -0.661294 8 1 0 -1.531545 1.162319 -1.284667 9 1 0 -0.659288 0.832831 -2.048397 10 1 0 2.008807 2.231708 -1.238941 11 1 0 0.866309 2.788613 -2.547316 12 1 0 -0.362341 3.127389 0.837188 13 1 0 -1.648945 -0.439851 0.669999 14 1 0 -0.581775 0.671925 1.645906 15 1 0 1.789373 -0.223757 -0.430223 16 1 0 0.505081 -1.253516 -1.216023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418874 0.000000 3 C 2.519807 1.418874 0.000000 4 C 3.518254 2.629840 2.455338 0.000000 5 C 2.629840 1.996813 2.629840 1.418874 0.000000 6 C 2.455338 2.629840 3.518254 2.519807 1.418874 7 H 1.093276 2.190985 3.457948 4.389245 3.277763 8 H 2.151817 1.091868 2.151818 2.754935 1.897070 9 H 2.754935 1.897070 2.754935 2.151818 1.091868 10 H 3.039716 3.357138 3.972094 2.780796 2.174394 11 H 2.916046 3.277763 4.389245 3.457948 2.190985 12 H 1.093235 2.174394 2.780796 3.972094 3.357138 13 H 3.457948 2.190985 1.093276 2.916046 3.277763 14 H 2.780796 2.174394 1.093235 3.039716 3.357138 15 H 3.972094 3.357138 3.039716 1.093235 2.174394 16 H 4.389246 3.277763 2.916046 1.093276 2.190985 6 7 8 9 10 6 C 0.000000 7 H 2.916046 0.000000 8 H 2.754935 2.530108 0.000000 9 H 2.151817 3.160509 1.205271 0.000000 10 H 1.093235 3.616520 3.698617 3.119423 0.000000 11 H 1.093276 2.976401 3.160509 2.530108 1.824086 12 H 3.039716 1.824086 3.119423 3.698617 3.276415 13 H 4.389246 4.271023 2.530108 3.160509 4.915325 14 H 3.972094 3.795853 3.119423 3.698617 4.179280 15 H 2.780796 4.915325 3.698617 3.119423 2.594510 16 H 3.457948 5.205823 3.160509 2.530108 3.795853 11 12 13 14 15 11 H 0.000000 12 H 3.616520 0.000000 13 H 5.205823 3.795853 0.000000 14 H 4.915325 2.594510 1.824086 0.000000 15 H 3.795853 4.179280 3.616520 3.276415 0.000000 16 H 4.271023 4.915325 2.976401 3.616520 1.824086 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 -1.259904 -1.227669 0.194369 2 6 0 0.000000 -0.998407 -0.416602 3 6 0 1.259904 -1.227669 0.194369 4 6 0 1.259904 1.227669 0.194369 5 6 0 0.000000 0.998407 -0.416602 6 6 0 -1.259904 1.227669 0.194369 7 1 0 -2.135511 -1.488200 -0.406203 8 1 0 0.000000 -0.602635 -1.434217 9 1 0 0.000000 0.602635 -1.434217 10 1 0 -1.297255 1.638208 1.206904 11 1 0 -2.135511 1.488200 -0.406203 12 1 0 -1.297255 -1.638208 1.206904 13 1 0 2.135511 -1.488200 -0.406203 14 1 0 1.297255 -1.638208 1.206904 15 1 0 1.297255 1.638208 1.206904 16 1 0 2.135511 1.488200 -0.406203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2820567 3.7882258 2.3170973 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 226.4787249243 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) = -231.415005979 A.U. after 11 cycles Convg = 0.4710D-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) (B2) (A1) (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 -11.17688 -11.17650 -11.17599 Alpha occ. eigenvalues -- -11.17572 -1.10850 -1.01518 -0.92283 -0.87823 Alpha occ. eigenvalues -- -0.82520 -0.70973 -0.66418 -0.60746 -0.60203 Alpha occ. eigenvalues -- -0.56704 -0.53992 -0.53476 -0.51164 -0.48765 Alpha occ. eigenvalues -- -0.44071 -0.26336 -0.25370 Alpha virt. eigenvalues -- 0.09400 0.11092 0.23670 0.29292 0.30372 Alpha virt. eigenvalues -- 0.31649 0.34690 0.34775 0.35831 0.35950 Alpha virt. eigenvalues -- 0.36747 0.39201 0.49030 0.50451 0.54143 Alpha virt. eigenvalues -- 0.58118 0.62193 0.83045 0.86462 0.94837 Alpha virt. eigenvalues -- 0.97392 0.97799 1.02923 1.04008 1.04062 Alpha virt. eigenvalues -- 1.04518 1.04785 1.10765 1.14818 1.21625 Alpha virt. eigenvalues -- 1.24730 1.24820 1.25174 1.30229 1.30920 Alpha virt. eigenvalues -- 1.34839 1.34972 1.35675 1.35682 1.36931 Alpha virt. eigenvalues -- 1.43310 1.45570 1.59679 1.61462 1.76062 Alpha virt. eigenvalues -- 1.76565 1.76818 2.05928 2.11136 2.31808 Alpha virt. eigenvalues -- 2.95059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257848 0.466081 -0.071112 -0.003849 -0.054677 0.034699 2 C 0.466081 5.855278 0.466081 -0.054677 -0.509247 -0.054677 3 C -0.071112 0.466081 5.257848 0.034699 -0.054677 -0.003849 4 C -0.003849 -0.054677 0.034699 5.257848 0.466081 -0.071112 5 C -0.054677 -0.509247 -0.054677 0.466081 5.855278 0.466081 6 C 0.034699 -0.054677 -0.003849 -0.071112 0.466081 5.257848 7 H 0.389078 -0.047365 0.001847 -0.000017 0.000635 -0.001284 8 H -0.045212 0.424393 -0.045212 0.002266 -0.053727 0.002266 9 H 0.002266 -0.053727 0.002266 -0.045212 0.424393 -0.045212 10 H -0.000573 0.001057 0.000114 0.000241 -0.052123 0.392783 11 H -0.001284 0.000635 -0.000017 0.001847 -0.047365 0.389078 12 H 0.392783 -0.052123 0.000241 0.000114 0.001057 -0.000573 13 H 0.001847 -0.047365 0.389078 -0.001284 0.000635 -0.000017 14 H 0.000241 -0.052123 0.392783 -0.000573 0.001057 0.000114 15 H 0.000114 0.001057 -0.000573 0.392783 -0.052123 0.000241 16 H -0.000017 0.000635 -0.001284 0.389078 -0.047365 0.001847 7 8 9 10 11 12 1 C 0.389078 -0.045212 0.002266 -0.000573 -0.001284 0.392783 2 C -0.047365 0.424393 -0.053727 0.001057 0.000635 -0.052123 3 C 0.001847 -0.045212 0.002266 0.000114 -0.000017 0.000241 4 C -0.000017 0.002266 -0.045212 0.000241 0.001847 0.000114 5 C 0.000635 -0.053727 0.424393 -0.052123 -0.047365 0.001057 6 C -0.001284 0.002266 -0.045212 0.392783 0.389078 -0.000573 7 H 0.470721 -0.001332 0.000146 0.000008 -0.000105 -0.026044 8 H -0.001332 0.505009 -0.030822 -0.000106 0.000146 0.002069 9 H 0.000146 -0.030822 0.505009 0.002069 -0.001332 -0.000106 10 H 0.000008 -0.000106 0.002069 0.474438 -0.026044 -0.000151 11 H -0.000105 0.000146 -0.001332 -0.026044 0.470721 0.000008 12 H -0.026044 0.002069 -0.000106 -0.000151 0.000008 0.474438 13 H -0.000048 -0.001332 0.000146 0.000001 0.000000 0.000009 14 H 0.000009 0.002069 -0.000106 -0.000015 0.000001 0.001594 15 H 0.000001 -0.000106 0.002069 0.001594 0.000009 -0.000015 16 H 0.000000 0.000146 -0.001332 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001847 0.000241 0.000114 -0.000017 2 C -0.047365 -0.052123 0.001057 0.000635 3 C 0.389078 0.392783 -0.000573 -0.001284 4 C -0.001284 -0.000573 0.392783 0.389078 5 C 0.000635 0.001057 -0.052123 -0.047365 6 C -0.000017 0.000114 0.000241 0.001847 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001332 0.002069 -0.000106 0.000146 9 H 0.000146 -0.000106 0.002069 -0.001332 10 H 0.000001 -0.000015 0.001594 0.000009 11 H 0.000000 0.000001 0.000009 -0.000048 12 H 0.000009 0.001594 -0.000015 0.000001 13 H 0.470721 -0.026044 0.000008 -0.000105 14 H -0.026044 0.474438 -0.000151 0.000008 15 H 0.000008 -0.000151 0.474438 -0.026044 16 H -0.000105 0.000008 -0.026044 0.470721 Mulliken atomic charges: 1 1 C -0.368232 2 C -0.343914 3 C -0.368232 4 C -0.368232 5 C -0.343914 6 C -0.368232 7 H 0.213751 8 H 0.239484 9 H 0.239484 10 H 0.206696 11 H 0.213751 12 H 0.206696 13 H 0.213751 14 H 0.206696 15 H 0.206696 16 H 0.213751 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052215 2 C -0.104431 3 C 0.052215 4 C 0.052215 5 C -0.104431 6 C 0.052215 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.0560 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= -37.0291 YY= -42.8006 ZZ= -36.9810 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9078 YY= -3.8637 ZZ= 1.9559 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2363 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4565 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7395 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.5298 YYYY= -427.6102 ZZZZ= -91.5346 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0147 XXZZ= -72.5154 YYZZ= -76.9958 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264787249243D+02 E-N=-9.906178999336D+02 KE= 2.308189409380D+02 Symmetry A1 KE= 7.409942624504D+01 Symmetry A2 KE= 3.948625042080D+01 Symmetry B1 KE= 4.080014373255D+01 Symmetry B2 KE= 7.643312053961D+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 -0.019457339 -0.036048294 0.010052758 2 6 -0.105054867 0.048615695 0.119103934 3 6 -0.012878064 0.037573711 -0.014194972 4 6 0.002459672 0.031780010 -0.027624382 5 6 0.133462513 -0.041482250 -0.089737053 6 6 -0.004119604 -0.041841996 -0.003376653 7 1 0.015103776 -0.014195865 -0.006373985 8 1 -0.044063499 0.023824133 0.060379861 9 1 0.066897231 -0.018090354 -0.036775107 10 1 -0.015010533 -0.002055315 0.001340562 11 1 -0.012180241 -0.003889556 0.017515348 12 1 0.001129092 -0.008151923 -0.012790967 13 1 0.016824204 0.005055701 -0.012714573 14 1 0.001743549 -0.001276158 -0.015055530 15 1 -0.014396076 0.004820450 -0.000924002 16 1 -0.010459813 0.015362011 0.011174760 ------------------------------------------------------------------- Cartesian Forces: Max 0.133462513 RMS 0.040157057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101321530 RMS 0.036758585 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 0.01839 0.01839 0.03200 Eigenvalues --- 0.03253 0.03710 0.03860 0.04986 0.04986 Eigenvalues --- 0.05025 0.05065 0.05113 0.06021 0.07401 Eigenvalues --- 0.07569 0.07668 0.08140 0.08357 0.08821 Eigenvalues --- 0.08821 0.10057 0.10187 0.12548 0.15994 Eigenvalues --- 0.15999 0.17460 0.21947 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38200 0.40610 Eigenvalues --- 0.41931 0.426301000.000001000.000001000.00000 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 D36 D19 1 0.22593 0.22593 0.22144 0.22144 0.22144 D40 D16 D37 D33 D12 1 0.22144 0.21694 0.21694 0.19867 0.19867 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05458 0.05458 0.00000 0.05065 2 R2 0.00408 0.00408 0.00000 0.01779 3 R3 0.00300 0.00300 -0.03459 0.01839 4 R4 -0.05458 -0.05458 0.00000 0.01839 5 R5 0.00000 0.00000 -0.07029 0.03200 6 R6 0.57849 0.57849 0.00000 0.03253 7 R7 -0.00408 -0.00408 0.00000 0.03710 8 R8 -0.00300 -0.00300 0.07165 0.03860 9 R9 -0.05458 -0.05458 0.00000 0.04986 10 R10 -0.00300 -0.00300 0.00833 0.04986 11 R11 -0.00408 -0.00408 0.00000 0.05025 12 R12 0.05458 0.05458 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05113 14 R14 0.00300 0.00300 0.00000 0.06021 15 R15 0.00408 0.00408 0.00000 0.07401 16 R16 -0.57849 -0.57849 0.00403 0.07569 17 A1 -0.02573 -0.02573 0.00000 0.07668 18 A2 -0.02441 -0.02441 0.00000 0.08140 19 A3 -0.02788 -0.02788 -0.00667 0.08357 20 A4 0.00000 0.00000 0.00000 0.08821 21 A5 -0.00955 -0.00955 0.00000 0.08821 22 A6 0.00955 0.00955 0.00000 0.10057 23 A7 -0.11264 -0.11264 -0.08480 0.10187 24 A8 0.02573 0.02573 0.00000 0.12548 25 A9 0.02441 0.02441 0.00000 0.15994 26 A10 -0.03997 -0.03997 0.00000 0.15999 27 A11 0.00004 0.00004 0.00000 0.17460 28 A12 0.02788 0.02788 0.06542 0.21947 29 A13 -0.11264 -0.11264 0.00000 0.34434 30 A14 0.00004 0.00004 -0.00453 0.34437 31 A15 -0.03997 -0.03997 -0.01148 0.34437 32 A16 0.02441 0.02441 -0.00760 0.34437 33 A17 0.02573 0.02573 0.00000 0.34441 34 A18 0.02788 0.02788 -0.01313 0.34441 35 A19 0.00000 0.00000 -0.00013 0.34441 36 A20 0.00955 0.00955 -0.00199 0.34441 37 A21 -0.00955 -0.00955 -0.02366 0.34598 38 A22 -0.02441 -0.02441 -0.01946 0.34598 39 A23 -0.02573 -0.02573 0.00000 0.38200 40 A24 -0.02788 -0.02788 0.00000 0.40610 41 A25 0.11264 0.11264 0.00000 0.41931 42 A26 0.03997 0.03997 -0.07436 0.42630 43 A27 -0.00004 -0.00004 0.000001000.00000 44 A28 0.11264 0.11264 0.000001000.00000 45 A29 -0.00004 -0.00004 0.000001000.00000 46 A30 0.03997 0.03997 0.000001000.00000 47 D1 0.16846 0.16846 0.000001000.00000 48 D2 0.16839 0.16839 0.000001000.00000 49 D3 -0.00447 -0.00447 0.000001000.00000 50 D4 -0.00454 -0.00454 0.000001000.00000 51 D5 0.05535 0.05535 0.000001000.00000 52 D6 0.16846 0.16846 0.000001000.00000 53 D7 -0.00447 -0.00447 0.000001000.00000 54 D8 0.05529 0.05529 0.000001000.00000 55 D9 0.16839 0.16839 0.000001000.00000 56 D10 -0.00454 -0.00454 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01553 -0.01553 0.000001000.00000 59 D13 -0.00717 -0.00717 0.000001000.00000 60 D14 0.00717 0.00717 0.000001000.00000 61 D15 -0.00837 -0.00837 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01553 0.01553 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00837 0.00837 0.000001000.00000 66 D20 -0.05535 -0.05535 0.000001000.00000 67 D21 -0.05529 -0.05529 0.000001000.00000 68 D22 0.00447 0.00447 0.000001000.00000 69 D23 0.00454 0.00454 0.000001000.00000 70 D24 -0.16846 -0.16846 0.000001000.00000 71 D25 -0.16839 -0.16839 0.000001000.00000 72 D26 0.00447 0.00447 0.000001000.00000 73 D27 -0.16846 -0.16846 0.000001000.00000 74 D28 0.00454 0.00454 0.000001000.00000 75 D29 -0.16839 -0.16839 0.000001000.00000 76 D30 0.05535 0.05535 0.000001000.00000 77 D31 0.05529 0.05529 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01553 -0.01553 0.000001000.00000 80 D34 -0.00717 -0.00717 0.000001000.00000 81 D35 0.00717 0.00717 0.000001000.00000 82 D36 -0.00837 -0.00837 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01553 0.01553 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00837 0.00837 0.000001000.00000 87 D41 -0.05535 -0.05535 0.000001000.00000 88 D42 -0.05529 -0.05529 0.000001000.00000 RFO step: Lambda0=5.065039379D-02 Lambda=-1.27341364D-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)= 0.07387119 RMS(Int)= 0.00249170 Iteration 2 RMS(Cart)= 0.00322759 RMS(Int)= 0.00052496 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00052491 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052491 ClnCor: largest displacement from symmetrization is 2.43D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68128 -0.07436 0.00000 -0.03483 -0.03504 2.64625 R2 2.06599 -0.01450 0.00000 -0.00801 -0.00801 2.05799 R3 2.06592 -0.01328 0.00000 -0.00734 -0.00734 2.05858 R4 2.68128 -0.07436 0.00000 -0.03527 -0.03504 2.64625 R5 2.06333 -0.04332 0.00000 -0.02389 -0.02389 2.03944 R6 4.63992 0.10132 0.00000 0.16172 0.15699 4.79691 R7 2.06599 -0.01450 0.00000 -0.00804 -0.00801 2.05799 R8 2.06592 -0.01328 0.00000 -0.00736 -0.00734 2.05858 R9 2.68128 -0.07436 0.00000 -0.03527 -0.03504 2.64625 R10 2.06592 -0.01328 0.00000 -0.00736 -0.00734 2.05858 R11 2.06599 -0.01450 0.00000 -0.00804 -0.00801 2.05799 R12 2.68128 -0.07436 0.00000 -0.03483 -0.03504 2.64625 R13 2.06333 -0.04332 0.00000 -0.02389 -0.02389 2.03944 R14 2.06592 -0.01328 0.00000 -0.00734 -0.00734 2.05858 R15 2.06599 -0.01450 0.00000 -0.00801 -0.00801 2.05799 R16 4.63992 0.10132 0.00000 0.15700 0.15699 4.79691 A1 2.10962 -0.00613 0.00000 -0.00644 -0.00729 2.10233 A2 2.08269 -0.00967 0.00000 -0.00924 -0.00799 2.07470 A3 1.97352 0.01239 0.00000 0.00921 0.00891 1.98244 A4 2.18578 0.06023 0.00000 0.03831 0.03861 2.22439 A5 2.04867 -0.03025 0.00000 -0.01938 -0.01973 2.02893 A6 2.04867 -0.03025 0.00000 -0.01930 -0.01973 2.02893 A7 1.40850 0.04595 0.00000 0.05408 0.05397 1.46247 A8 2.10962 -0.00613 0.00000 -0.00623 -0.00729 2.10233 A9 2.08269 -0.00967 0.00000 -0.00904 -0.00799 2.07470 A10 1.81141 0.01332 0.00000 0.01421 0.01516 1.82657 A11 1.95576 -0.05518 0.00000 -0.05878 -0.05867 1.89709 A12 1.97352 0.01239 0.00000 0.00944 0.00891 1.98244 A13 1.40850 0.04595 0.00000 0.05408 0.05397 1.46247 A14 1.95576 -0.05518 0.00000 -0.05878 -0.05867 1.89709 A15 1.81141 0.01332 0.00000 0.01421 0.01516 1.82657 A16 2.08269 -0.00967 0.00000 -0.00904 -0.00799 2.07470 A17 2.10962 -0.00613 0.00000 -0.00623 -0.00729 2.10233 A18 1.97352 0.01239 0.00000 0.00944 0.00891 1.98244 A19 2.18578 0.06023 0.00000 0.03831 0.03861 2.22439 A20 2.04867 -0.03025 0.00000 -0.01930 -0.01973 2.02893 A21 2.04867 -0.03025 0.00000 -0.01938 -0.01973 2.02893 A22 2.08269 -0.00967 0.00000 -0.00924 -0.00799 2.07470 A23 2.10962 -0.00613 0.00000 -0.00644 -0.00729 2.10233 A24 1.97352 0.01239 0.00000 0.00921 0.00891 1.98244 A25 1.40850 0.04595 0.00000 0.05501 0.05397 1.46247 A26 1.81141 0.01332 0.00000 0.01454 0.01516 1.82657 A27 1.95576 -0.05518 0.00000 -0.05878 -0.05867 1.89709 A28 1.40850 0.04595 0.00000 0.05501 0.05397 1.46247 A29 1.95576 -0.05518 0.00000 -0.05878 -0.05867 1.89709 A30 1.81141 0.01332 0.00000 0.01454 0.01516 1.82657 D1 -2.63546 -0.02903 0.00000 -0.04904 -0.05064 -2.68611 D2 0.51957 -0.00472 0.00000 -0.01553 -0.01575 0.50382 D3 -0.03006 -0.03256 0.00000 -0.05999 -0.06117 -0.09123 D4 3.12498 -0.00824 0.00000 -0.02648 -0.02628 3.09870 D5 -1.89243 0.07145 0.00000 0.09857 0.09953 -1.79290 D6 2.63546 0.02903 0.00000 0.05042 0.05064 2.68611 D7 0.03006 0.03256 0.00000 0.05996 0.06117 0.09123 D8 1.23572 0.04713 0.00000 0.06506 0.06464 1.30036 D9 -0.51957 0.00472 0.00000 0.01691 0.01575 -0.50382 D10 -3.12498 0.00824 0.00000 0.02645 0.02628 -3.09870 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05919 0.00500 0.00000 0.00859 0.00765 2.06684 D13 -2.08887 -0.00173 0.00000 -0.00311 -0.00385 -2.09272 D14 2.08887 0.00173 0.00000 0.00311 0.00385 2.09272 D15 -2.13512 0.00673 0.00000 0.01170 0.01149 -2.12363 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05919 -0.00500 0.00000 -0.00859 -0.00765 -2.06684 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13512 -0.00673 0.00000 -0.01170 -0.01149 2.12363 D20 1.89243 -0.07145 0.00000 -0.09857 -0.09953 1.79290 D21 -1.23572 -0.04713 0.00000 -0.06506 -0.06464 -1.30036 D22 -0.03006 -0.03256 0.00000 -0.05996 -0.06117 -0.09123 D23 3.12498 -0.00824 0.00000 -0.02645 -0.02628 3.09870 D24 -2.63546 -0.02903 0.00000 -0.05042 -0.05064 -2.68611 D25 0.51957 -0.00472 0.00000 -0.01691 -0.01575 0.50382 D26 0.03006 0.03256 0.00000 0.05999 0.06117 0.09123 D27 2.63546 0.02903 0.00000 0.04904 0.05064 2.68611 D28 -3.12498 0.00824 0.00000 0.02648 0.02628 -3.09870 D29 -0.51957 0.00472 0.00000 0.01553 0.01575 -0.50382 D30 1.89243 -0.07145 0.00000 -0.09812 -0.09953 1.79290 D31 -1.23572 -0.04713 0.00000 -0.06461 -0.06464 -1.30036 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05919 -0.00500 0.00000 -0.00872 -0.00765 -2.06684 D34 2.08887 0.00173 0.00000 0.00305 0.00385 2.09272 D35 -2.08887 -0.00173 0.00000 -0.00305 -0.00385 -2.09272 D36 2.13512 -0.00673 0.00000 -0.01177 -0.01149 2.12363 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05919 0.00500 0.00000 0.00872 0.00765 2.06684 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13512 0.00673 0.00000 0.01177 0.01149 -2.12363 D41 -1.89243 0.07145 0.00000 0.09812 0.09953 -1.79290 D42 1.23572 0.04713 0.00000 0.06461 0.06464 1.30036 Item Value Threshold Converged? Maximum Force 0.101322 0.000450 NO RMS Force 0.036759 0.000300 NO Maximum Displacement 0.298535 0.001800 NO RMS Displacement 0.074599 0.001200 NO Predicted change in Energy=-1.266782D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796253 2.811998 -0.104651 2 6 0 -1.204616 1.478870 -0.234832 3 6 0 -1.008648 0.435299 0.678125 4 6 0 0.828407 -0.258633 -0.930363 5 6 0 0.413306 0.867714 -1.651452 6 6 0 1.040802 2.118065 -1.713139 7 1 0 -1.331090 3.606294 -0.623351 8 1 0 -1.689522 1.216627 -1.162638 9 1 0 -0.518378 0.774237 -2.188069 10 1 0 2.003699 2.248214 -1.220613 11 1 0 0.904757 2.761722 -2.581013 12 1 0 -0.338758 3.133058 0.830394 13 1 0 -1.690339 -0.413699 0.700651 14 1 0 -0.559795 0.659655 1.645020 15 1 0 1.782662 -0.225188 -0.405987 16 1 0 0.545508 -1.258271 -1.257011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400334 0.000000 3 C 2.511284 1.400334 0.000000 4 C 3.570727 2.763307 2.538414 0.000000 5 C 2.763307 2.235619 2.763307 1.400334 0.000000 6 C 2.538414 2.763307 3.570727 2.511284 1.400334 7 H 1.089040 2.166304 3.442821 4.437944 3.405837 8 H 2.112457 1.079226 2.112457 2.927509 2.186907 9 H 2.927509 2.186907 2.927509 2.112457 1.079226 10 H 3.066424 3.443391 3.995761 2.783854 2.149594 11 H 3.004718 3.405837 4.437944 3.442821 2.166304 12 H 1.089353 2.149594 2.783854 3.995761 3.443391 13 H 3.442821 2.166304 1.089040 3.004718 3.405837 14 H 2.783854 2.149594 1.089353 3.066424 3.443391 15 H 3.995761 3.443391 3.066424 1.089353 2.149594 16 H 4.437944 3.405837 3.004718 1.089040 2.166304 6 7 8 9 10 6 C 0.000000 7 H 3.004718 0.000000 8 H 2.927509 2.475846 0.000000 9 H 2.112457 3.336074 1.618270 0.000000 10 H 1.089353 3.649920 3.835025 3.077247 0.000000 11 H 1.089040 3.089459 3.336074 2.475846 1.822649 12 H 3.066424 1.822649 3.077247 3.835025 3.236770 13 H 4.437944 4.247633 2.475846 3.336074 4.941958 14 H 3.995761 3.797774 3.077247 3.835025 4.160153 15 H 2.783854 4.941958 3.835025 3.077247 2.613464 16 H 3.442821 5.252346 3.336074 2.475846 3.797774 11 12 13 14 15 11 H 0.000000 12 H 3.649920 0.000000 13 H 5.252346 3.797774 0.000000 14 H 4.941958 2.613464 1.822649 0.000000 15 H 3.797774 4.160153 3.649920 3.236770 0.000000 16 H 4.247633 4.941958 3.089459 3.649920 1.822649 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 1.255642 1.269207 0.190212 2 6 0 0.000000 1.117810 -0.410935 3 6 0 -1.255642 1.269207 0.190212 4 6 0 -1.255642 -1.269207 0.190212 5 6 0 0.000000 -1.117810 -0.410935 6 6 0 1.255642 -1.269207 0.190212 7 1 0 2.123816 1.544729 -0.406753 8 1 0 0.000000 0.809135 -1.445077 9 1 0 0.000000 -0.809135 -1.445077 10 1 0 1.306732 -1.618385 1.220822 11 1 0 2.123816 -1.544729 -0.406753 12 1 0 1.306732 1.618385 1.220822 13 1 0 -2.123816 1.544729 -0.406753 14 1 0 -1.306732 1.618385 1.220822 15 1 0 -1.306732 -1.618385 1.220822 16 1 0 -2.123816 -1.544729 -0.406753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3040991 3.4738594 2.2015689 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 223.2349175876 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) (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) = -231.503387701 A.U. after 12 cycles Convg = 0.3140D-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 -0.007637103 -0.026410827 0.009775366 2 6 -0.053264724 0.024978327 0.061387653 3 6 -0.002784394 0.027890925 -0.008109154 4 6 0.003730719 0.025429895 -0.013813655 5 6 0.068715182 -0.021098562 -0.045415482 6 6 -0.001121990 -0.028871857 0.004070865 7 1 0.013879913 -0.011557888 -0.007060395 8 1 -0.016051168 0.007956692 0.019803196 9 1 0.022073247 -0.006444487 -0.013577770 10 1 -0.011767067 -0.000069783 0.000799064 11 1 -0.011707874 -0.001892315 0.015343753 12 1 0.001264059 -0.004992182 -0.010610726 13 1 0.015159352 0.002759016 -0.011775730 14 1 0.001485705 -0.002511970 -0.011427595 15 1 -0.011545421 0.002410429 -0.000017805 16 1 -0.010428436 0.012424588 0.010628418 ------------------------------------------------------------------- Cartesian Forces: Max 0.068715182 RMS 0.021090898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043025484 RMS 0.016151988 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 0.03163 Eigenvalues --- 0.03349 0.04135 0.05088 0.05289 0.05337 Eigenvalues --- 0.05349 0.05444 0.06036 0.07091 0.07310 Eigenvalues --- 0.07797 0.07832 0.07927 0.08339 0.08377 Eigenvalues --- 0.08516 0.10192 0.12214 0.15979 0.15983 Eigenvalues --- 0.16728 0.17725 0.32677 0.34426 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.38500 0.40254 0.40755 Eigenvalues --- 0.42059 0.586921000.000001000.000001000.00000 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 D36 1 0.22483 0.22483 0.22077 0.22077 0.22077 D19 D16 D37 D12 D38 1 0.22077 0.21671 0.21671 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 0.05460 0.05460 0.00000 0.05088 2 R2 0.00408 0.00408 0.00000 0.01808 3 R3 0.00300 0.00300 0.00000 0.01847 4 R4 -0.05460 -0.05460 0.00160 0.02015 5 R5 0.00000 0.00000 0.00000 0.03163 6 R6 0.57978 0.57978 -0.01416 0.03349 7 R7 -0.00408 -0.00408 0.00000 0.04135 8 R8 -0.00300 -0.00300 0.00000 0.00671 9 R9 -0.05460 -0.05460 0.01414 0.05289 10 R10 -0.00300 -0.00300 0.00000 0.05337 11 R11 -0.00408 -0.00408 0.00000 0.05349 12 R12 0.05460 0.05460 0.00000 0.05444 13 R13 0.00000 0.00000 0.00000 0.06036 14 R14 0.00300 0.00300 0.00440 0.07091 15 R15 0.00408 0.00408 0.00000 0.07310 16 R16 -0.57978 -0.57978 -0.00414 0.07797 17 A1 -0.03036 -0.03036 0.00000 0.07832 18 A2 -0.02254 -0.02254 0.00000 0.07927 19 A3 -0.02777 -0.02777 0.01033 0.08339 20 A4 0.00000 0.00000 0.00000 0.08377 21 A5 -0.00940 -0.00940 0.00000 0.08516 22 A6 0.00940 0.00940 0.00000 0.10192 23 A7 -0.11244 -0.11244 0.00000 0.12214 24 A8 0.03036 0.03036 0.00000 0.15979 25 A9 0.02254 0.02254 0.00000 0.15983 26 A10 -0.04237 -0.04237 -0.02276 0.16728 27 A11 0.00073 0.00073 0.00000 0.17725 28 A12 0.02777 0.02777 0.00466 0.32677 29 A13 -0.11244 -0.11244 -0.01499 0.34426 30 A14 0.00073 0.00073 0.00000 0.34434 31 A15 -0.04237 -0.04237 0.00000 0.34437 32 A16 0.02254 0.02254 0.00000 0.34437 33 A17 0.03036 0.03036 -0.00258 0.34440 34 A18 0.02777 0.02777 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00940 0.00940 0.00000 0.34441 37 A21 -0.00940 -0.00940 0.00000 0.34598 38 A22 -0.02254 -0.02254 0.00000 0.38500 39 A23 -0.03036 -0.03036 -0.01633 0.40254 40 A24 -0.02777 -0.02777 0.00000 0.40755 41 A25 0.11244 0.11244 0.00000 0.42059 42 A26 0.04237 0.04237 0.06446 0.58692 43 A27 -0.00073 -0.00073 0.000001000.00000 44 A28 0.11244 0.11244 0.000001000.00000 45 A29 -0.00073 -0.00073 0.000001000.00000 46 A30 0.04237 0.04237 0.000001000.00000 47 D1 0.16751 0.16751 0.000001000.00000 48 D2 0.16728 0.16728 0.000001000.00000 49 D3 -0.00478 -0.00478 0.000001000.00000 50 D4 -0.00500 -0.00500 0.000001000.00000 51 D5 0.05415 0.05415 0.000001000.00000 52 D6 0.16751 0.16751 0.000001000.00000 53 D7 -0.00478 -0.00478 0.000001000.00000 54 D8 0.05392 0.05392 0.000001000.00000 55 D9 0.16728 0.16728 0.000001000.00000 56 D10 -0.00500 -0.00500 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01277 -0.01277 0.000001000.00000 59 D13 -0.00345 -0.00345 0.000001000.00000 60 D14 0.00345 0.00345 0.000001000.00000 61 D15 -0.00932 -0.00932 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01277 0.01277 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00932 0.00932 0.000001000.00000 66 D20 -0.05415 -0.05415 0.000001000.00000 67 D21 -0.05392 -0.05392 0.000001000.00000 68 D22 0.00478 0.00478 0.000001000.00000 69 D23 0.00500 0.00500 0.000001000.00000 70 D24 -0.16751 -0.16751 0.000001000.00000 71 D25 -0.16728 -0.16728 0.000001000.00000 72 D26 0.00478 0.00478 0.000001000.00000 73 D27 -0.16751 -0.16751 0.000001000.00000 74 D28 0.00500 0.00500 0.000001000.00000 75 D29 -0.16728 -0.16728 0.000001000.00000 76 D30 0.05415 0.05415 0.000001000.00000 77 D31 0.05392 0.05392 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01277 -0.01277 0.000001000.00000 80 D34 -0.00345 -0.00345 0.000001000.00000 81 D35 0.00345 0.00345 0.000001000.00000 82 D36 -0.00932 -0.00932 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01277 0.01277 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00932 0.00932 0.000001000.00000 87 D41 -0.05415 -0.05415 0.000001000.00000 88 D42 -0.05392 -0.05392 0.000001000.00000 RFO step: Lambda0=5.088284582D-02 Lambda=-1.90607998D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05026635 RMS(Int)= 0.00209034 Iteration 2 RMS(Cart)= 0.00217983 RMS(Int)= 0.00085668 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.00085667 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085667 ClnCor: largest displacement from symmetrization is 7.78D-03 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64625 -0.04303 0.00000 -0.03648 -0.03706 2.60919 R2 2.05799 -0.01188 0.00000 -0.01664 -0.01664 2.04135 R3 2.05858 -0.01005 0.00000 -0.01335 -0.01335 2.04523 R4 2.64625 -0.04303 0.00000 -0.03794 -0.03706 2.60919 R5 2.03944 -0.01175 0.00000 0.00386 0.00386 2.04330 R6 4.79691 0.03313 0.00000 -0.02565 -0.04107 4.75584 R7 2.05799 -0.01188 0.00000 -0.01674 -0.01664 2.04135 R8 2.05858 -0.01005 0.00000 -0.01343 -0.01335 2.04523 R9 2.64625 -0.04303 0.00000 -0.03794 -0.03706 2.60919 R10 2.05858 -0.01005 0.00000 -0.01343 -0.01335 2.04523 R11 2.05799 -0.01188 0.00000 -0.01674 -0.01664 2.04135 R12 2.64625 -0.04303 0.00000 -0.03648 -0.03706 2.60919 R13 2.03944 -0.01175 0.00000 0.00386 0.00386 2.04330 R14 2.05858 -0.01005 0.00000 -0.01335 -0.01335 2.04523 R15 2.05799 -0.01188 0.00000 -0.01664 -0.01664 2.04135 R16 4.79691 0.03313 0.00000 -0.04110 -0.04107 4.75584 A1 2.10233 -0.00260 0.00000 0.00222 0.00222 2.10455 A2 2.07470 -0.00204 0.00000 0.00681 0.00705 2.08175 A3 1.98244 0.00686 0.00000 0.01688 0.01521 1.99765 A4 2.22439 0.01003 0.00000 -0.04195 -0.04311 2.18128 A5 2.02893 -0.00530 0.00000 0.01917 0.01809 2.04702 A6 2.02893 -0.00530 0.00000 0.01942 0.01809 2.04702 A7 1.46247 0.01681 0.00000 0.03659 0.04191 1.50438 A8 2.10233 -0.00260 0.00000 0.00303 0.00222 2.10455 A9 2.07470 -0.00204 0.00000 0.00741 0.00705 2.08175 A10 1.82657 0.00207 0.00000 -0.04435 -0.04475 1.78182 A11 1.89709 -0.02420 0.00000 -0.04596 -0.04686 1.85023 A12 1.98244 0.00686 0.00000 0.01762 0.01521 1.99765 A13 1.46247 0.01681 0.00000 0.03659 0.04191 1.50438 A14 1.89709 -0.02420 0.00000 -0.04596 -0.04686 1.85023 A15 1.82657 0.00207 0.00000 -0.04435 -0.04475 1.78182 A16 2.07470 -0.00204 0.00000 0.00741 0.00705 2.08175 A17 2.10233 -0.00260 0.00000 0.00303 0.00222 2.10455 A18 1.98244 0.00686 0.00000 0.01762 0.01521 1.99765 A19 2.22439 0.01003 0.00000 -0.04195 -0.04311 2.18128 A20 2.02893 -0.00530 0.00000 0.01942 0.01809 2.04702 A21 2.02893 -0.00530 0.00000 0.01917 0.01809 2.04702 A22 2.07470 -0.00204 0.00000 0.00681 0.00705 2.08175 A23 2.10233 -0.00260 0.00000 0.00222 0.00222 2.10455 A24 1.98244 0.00686 0.00000 0.01688 0.01521 1.99765 A25 1.46247 0.01681 0.00000 0.03958 0.04191 1.50438 A26 1.82657 0.00207 0.00000 -0.04323 -0.04475 1.78182 A27 1.89709 -0.02420 0.00000 -0.04598 -0.04686 1.85023 A28 1.46247 0.01681 0.00000 0.03958 0.04191 1.50438 A29 1.89709 -0.02420 0.00000 -0.04598 -0.04686 1.85023 A30 1.82657 0.00207 0.00000 -0.04323 -0.04475 1.78182 D1 -2.68611 -0.02042 0.00000 -0.11843 -0.12144 -2.80754 D2 0.50382 -0.00553 0.00000 -0.03137 -0.03130 0.47252 D3 -0.09123 -0.01382 0.00000 -0.06063 -0.06411 -0.15534 D4 3.09870 0.00107 0.00000 0.02643 0.02603 3.12473 D5 -1.79290 0.03248 0.00000 0.09268 0.09404 -1.69885 D6 2.68611 0.02042 0.00000 0.12289 0.12144 2.80754 D7 0.09123 0.01382 0.00000 0.06050 0.06411 0.15534 D8 1.30036 0.01759 0.00000 0.00561 0.00391 1.30427 D9 -0.50382 0.00553 0.00000 0.03583 0.03130 -0.47252 D10 -3.09870 -0.00107 0.00000 -0.02656 -0.02603 -3.12473 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06684 0.00189 0.00000 0.01703 0.01694 2.08378 D13 -2.09272 -0.00138 0.00000 -0.01078 -0.01003 -2.10275 D14 2.09272 0.00138 0.00000 0.01078 0.01003 2.10275 D15 -2.12363 0.00327 0.00000 0.02781 0.02697 -2.09666 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06684 -0.00189 0.00000 -0.01703 -0.01694 -2.08378 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12363 -0.00327 0.00000 -0.02781 -0.02697 2.09666 D20 1.79290 -0.03248 0.00000 -0.09268 -0.09404 1.69885 D21 -1.30036 -0.01759 0.00000 -0.00561 -0.00391 -1.30427 D22 -0.09123 -0.01382 0.00000 -0.06050 -0.06411 -0.15534 D23 3.09870 0.00107 0.00000 0.02656 0.02603 3.12473 D24 -2.68611 -0.02042 0.00000 -0.12289 -0.12144 -2.80754 D25 0.50382 -0.00553 0.00000 -0.03583 -0.03130 0.47252 D26 0.09123 0.01382 0.00000 0.06063 0.06411 0.15534 D27 2.68611 0.02042 0.00000 0.11843 0.12144 2.80754 D28 -3.09870 -0.00107 0.00000 -0.02643 -0.02603 -3.12473 D29 -0.50382 0.00553 0.00000 0.03137 0.03130 -0.47252 D30 1.79290 -0.03248 0.00000 -0.09123 -0.09404 1.69885 D31 -1.30036 -0.01759 0.00000 -0.00418 -0.00391 -1.30427 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06684 -0.00189 0.00000 -0.01737 -0.01694 -2.08378 D34 2.09272 0.00138 0.00000 0.01069 0.01003 2.10275 D35 -2.09272 -0.00138 0.00000 -0.01069 -0.01003 -2.10275 D36 2.12363 -0.00327 0.00000 -0.02806 -0.02697 2.09666 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06684 0.00189 0.00000 0.01737 0.01694 2.08378 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12363 0.00327 0.00000 0.02806 0.02697 -2.09666 D41 -1.79290 0.03248 0.00000 0.09123 0.09404 -1.69885 D42 1.30036 0.01759 0.00000 0.00418 0.00391 1.30427 Item Value Threshold Converged? Maximum Force 0.043025 0.000450 NO RMS Force 0.016152 0.000300 NO Maximum Displacement 0.151186 0.001800 NO RMS Displacement 0.051888 0.001200 NO Predicted change in Energy=-3.005684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792248 2.779335 -0.103135 2 6 0 -1.261797 1.486766 -0.226374 3 6 0 -0.999391 0.461401 0.660286 4 6 0 0.821934 -0.226590 -0.934429 5 6 0 0.426903 0.848874 -1.704965 6 6 0 1.029078 2.091344 -1.697851 7 1 0 -1.266544 3.589640 -0.637325 8 1 0 -1.769526 1.229367 -1.145664 9 1 0 -0.493969 0.747536 -2.262516 10 1 0 1.960400 2.225043 -1.162960 11 1 0 0.882285 2.777938 -2.518797 12 1 0 -0.292993 3.076244 0.810065 13 1 0 -1.624787 -0.419097 0.682970 14 1 0 -0.506661 0.685295 1.597534 15 1 0 1.746732 -0.165905 -0.375491 16 1 0 0.524042 -1.230800 -1.198501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380724 0.000000 3 C 2.449192 1.380724 0.000000 4 C 3.511726 2.789062 2.516680 0.000000 5 C 2.789062 2.333420 2.789062 1.380724 0.000000 6 C 2.516680 2.789062 3.511726 2.449192 1.380724 7 H 1.080236 2.142658 3.397212 4.360461 3.394027 8 H 2.108160 1.081267 2.108160 2.979950 2.298237 9 H 2.979950 2.298237 2.979950 2.108160 1.081267 10 H 3.001256 3.435812 3.898081 2.712718 2.130546 11 H 2.939300 3.394027 4.360461 3.397212 2.142658 12 H 1.082287 2.130546 2.712718 3.898081 3.435812 13 H 3.397212 2.142658 1.080236 2.939300 3.394027 14 H 2.712718 2.130546 1.082287 3.001256 3.435812 15 H 3.898081 3.435812 3.001256 1.082287 2.130546 16 H 4.360461 3.394027 2.939300 1.080236 2.142658 6 7 8 9 10 6 C 0.000000 7 H 2.939300 0.000000 8 H 2.979950 2.466229 0.000000 9 H 2.108160 3.363877 1.762545 0.000000 10 H 1.082287 3.542821 3.860573 3.068547 0.000000 11 H 1.080236 2.969219 3.363877 2.466229 1.818328 12 H 3.001256 1.818328 3.068547 3.860573 3.113703 13 H 4.360461 4.235740 2.466229 3.363877 4.822085 14 H 3.898081 3.742624 3.068547 3.860573 4.009681 15 H 2.712718 4.822085 3.860573 3.068547 2.526340 16 H 3.397212 5.172790 3.363877 2.466229 3.742624 11 12 13 14 15 11 H 0.000000 12 H 3.542821 0.000000 13 H 5.172790 3.742624 0.000000 14 H 4.822085 2.526340 1.818328 0.000000 15 H 3.742624 4.009681 3.542821 3.113703 0.000000 16 H 4.235740 4.822085 2.969219 3.542821 1.818328 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 1.224596 1.258340 0.196057 2 6 0 0.000000 1.166710 -0.435107 3 6 0 -1.224596 1.258340 0.196057 4 6 0 -1.224596 -1.258340 0.196057 5 6 0 0.000000 -1.166710 -0.435107 6 6 0 1.224596 -1.258340 0.196057 7 1 0 2.117870 1.484609 -0.367658 8 1 0 0.000000 0.881273 -1.478017 9 1 0 0.000000 -0.881273 -1.478017 10 1 0 1.263170 -1.556852 1.235647 11 1 0 2.117870 -1.484609 -0.367658 12 1 0 1.263170 1.556852 1.235647 13 1 0 -2.117870 1.484609 -0.367658 14 1 0 -1.263170 1.556852 1.235647 15 1 0 -1.263170 -1.556852 1.235647 16 1 0 -2.117870 -1.484609 -0.367658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4337156 3.4524287 2.2422264 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 224.7300091009 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) = -231.536395689 A.U. after 10 cycles Convg = 0.7263D-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 -0.001739252 -0.011081243 0.000935404 2 6 -0.036158354 0.016514207 0.040330097 3 6 0.000108917 0.009599743 -0.005875969 4 6 -0.001595949 0.010243741 -0.004383224 5 6 0.045240597 -0.014233565 -0.030941176 6 6 -0.003444117 -0.010437245 0.002428149 7 1 0.009435566 -0.006333028 -0.006623275 8 1 -0.011552668 0.006412164 0.016334239 9 1 0.018066893 -0.004776377 -0.009600049 10 1 -0.007156402 0.000291165 0.001284564 11 1 -0.009028536 0.000641633 0.009543519 12 1 0.001633206 -0.003029036 -0.006411439 13 1 0.009965200 -0.000406427 -0.008575227 14 1 0.001756705 -0.001647083 -0.006866591 15 1 -0.007032903 0.001673118 0.000829411 16 1 -0.008498902 0.006568233 0.007591567 ------------------------------------------------------------------- Cartesian Forces: Max 0.045240597 RMS 0.013468088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024632482 RMS 0.010405614 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 0.00849 0.01808 0.01899 0.02260 Eigenvalues --- 0.03288 0.04256 0.05038 0.05151 0.05557 Eigenvalues --- 0.05619 0.05689 0.06088 0.07363 0.07366 Eigenvalues --- 0.07810 0.07832 0.08000 0.08132 0.08176 Eigenvalues --- 0.08324 0.10131 0.12280 0.15841 0.15851 Eigenvalues --- 0.15988 0.17556 0.32581 0.34433 0.34434 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34486 0.34598 0.38575 0.40601 0.40620 Eigenvalues --- 0.42128 0.571121000.000001000.000001000.00000 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 0.22413 0.22413 0.22100 0.22100 0.22100 D19 D37 D16 D12 D38 1 0.22100 0.21787 0.21787 0.20557 0.20557 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05433 0.05433 0.00000 0.05038 2 R2 0.00408 0.00408 -0.02040 0.00849 3 R3 0.00300 0.00300 0.00000 0.01808 4 R4 -0.05433 -0.05433 0.00000 0.01899 5 R5 0.00000 0.00000 0.00599 0.02260 6 R6 0.57779 0.57779 0.00000 0.03288 7 R7 -0.00408 -0.00408 0.00000 0.04256 8 R8 -0.00300 -0.00300 0.00000 0.00641 9 R9 -0.05433 -0.05433 0.00937 0.05151 10 R10 -0.00300 -0.00300 0.00000 0.05557 11 R11 -0.00408 -0.00408 0.00000 0.05619 12 R12 0.05433 0.05433 0.00000 0.05689 13 R13 0.00000 0.00000 0.00000 0.06088 14 R14 0.00300 0.00300 0.00000 0.07363 15 R15 0.00408 0.00408 0.00255 0.07366 16 R16 -0.57779 -0.57779 0.00580 0.07810 17 A1 -0.02798 -0.02798 0.00000 0.07832 18 A2 -0.01955 -0.01955 0.00000 0.08000 19 A3 -0.02487 -0.02487 0.00249 0.08132 20 A4 0.00000 0.00000 0.00000 0.08176 21 A5 -0.00935 -0.00935 0.00000 0.08324 22 A6 0.00935 0.00935 0.00000 0.10131 23 A7 -0.11235 -0.11235 0.00000 0.12280 24 A8 0.02798 0.02798 0.00000 0.15841 25 A9 0.01955 0.01955 0.00000 0.15851 26 A10 -0.03998 -0.03998 -0.01500 0.15988 27 A11 -0.00079 -0.00079 0.00000 0.17556 28 A12 0.02487 0.02487 0.00440 0.32581 29 A13 -0.11235 -0.11235 -0.00282 0.34433 30 A14 -0.00079 -0.00079 0.00000 0.34434 31 A15 -0.03998 -0.03998 0.00000 0.34437 32 A16 0.01955 0.01955 0.00000 0.34437 33 A17 0.02798 0.02798 0.00000 0.34441 34 A18 0.02487 0.02487 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00935 0.00935 -0.00701 0.34486 37 A21 -0.00935 -0.00935 0.00000 0.34598 38 A22 -0.01955 -0.01955 0.00000 0.38575 39 A23 -0.02798 -0.02798 -0.00152 0.40601 40 A24 -0.02487 -0.02487 0.00000 0.40620 41 A25 0.11235 0.11235 0.00000 0.42128 42 A26 0.03998 0.03998 0.03863 0.57112 43 A27 0.00079 0.00079 0.000001000.00000 44 A28 0.11235 0.11235 0.000001000.00000 45 A29 0.00079 0.00079 0.000001000.00000 46 A30 0.03998 0.03998 0.000001000.00000 47 D1 0.16924 0.16924 0.000001000.00000 48 D2 0.16857 0.16857 0.000001000.00000 49 D3 -0.00446 -0.00446 0.000001000.00000 50 D4 -0.00513 -0.00513 0.000001000.00000 51 D5 0.05803 0.05803 0.000001000.00000 52 D6 0.16924 0.16924 0.000001000.00000 53 D7 -0.00446 -0.00446 0.000001000.00000 54 D8 0.05736 0.05736 0.000001000.00000 55 D9 0.16857 0.16857 0.000001000.00000 56 D10 -0.00513 -0.00513 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01245 -0.01245 0.000001000.00000 59 D13 -0.00317 -0.00317 0.000001000.00000 60 D14 0.00317 0.00317 0.000001000.00000 61 D15 -0.00929 -0.00929 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01245 0.01245 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00929 0.00929 0.000001000.00000 66 D20 -0.05803 -0.05803 0.000001000.00000 67 D21 -0.05736 -0.05736 0.000001000.00000 68 D22 0.00446 0.00446 0.000001000.00000 69 D23 0.00513 0.00513 0.000001000.00000 70 D24 -0.16924 -0.16924 0.000001000.00000 71 D25 -0.16857 -0.16857 0.000001000.00000 72 D26 0.00446 0.00446 0.000001000.00000 73 D27 -0.16924 -0.16924 0.000001000.00000 74 D28 0.00513 0.00513 0.000001000.00000 75 D29 -0.16857 -0.16857 0.000001000.00000 76 D30 0.05803 0.05803 0.000001000.00000 77 D31 0.05736 0.05736 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01245 -0.01245 0.000001000.00000 80 D34 -0.00317 -0.00317 0.000001000.00000 81 D35 0.00317 0.00317 0.000001000.00000 82 D36 -0.00929 -0.00929 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01245 0.01245 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00929 0.00929 0.000001000.00000 87 D41 -0.05803 -0.05803 0.000001000.00000 88 D42 -0.05736 -0.05736 0.000001000.00000 RFO step: Lambda0=5.037568565D-02 Lambda=-2.07365814D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.07309729 RMS(Int)= 0.00362973 Iteration 2 RMS(Cart)= 0.00416509 RMS(Int)= 0.00122158 Iteration 3 RMS(Cart)= 0.00002568 RMS(Int)= 0.00122145 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00122145 ClnCor: largest displacement from symmetrization is 4.18D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60919 -0.01826 0.00000 0.00652 0.00629 2.61548 R2 2.04135 -0.00562 0.00000 -0.00410 -0.00410 2.03725 R3 2.04523 -0.00549 0.00000 -0.00607 -0.00607 2.03916 R4 2.60919 -0.01826 0.00000 0.00574 0.00629 2.61548 R5 2.04330 -0.00999 0.00000 -0.00504 -0.00504 2.03826 R6 4.75584 0.01834 0.00000 -0.14214 -0.15047 4.60537 R7 2.04135 -0.00562 0.00000 -0.00416 -0.00410 2.03725 R8 2.04523 -0.00549 0.00000 -0.00611 -0.00607 2.03916 R9 2.60919 -0.01826 0.00000 0.00574 0.00629 2.61548 R10 2.04523 -0.00549 0.00000 -0.00611 -0.00607 2.03916 R11 2.04135 -0.00562 0.00000 -0.00416 -0.00410 2.03725 R12 2.60919 -0.01826 0.00000 0.00652 0.00629 2.61548 R13 2.04330 -0.00999 0.00000 -0.00504 -0.00504 2.03826 R14 2.04523 -0.00549 0.00000 -0.00607 -0.00607 2.03916 R15 2.04135 -0.00562 0.00000 -0.00410 -0.00410 2.03725 R16 4.75584 0.01834 0.00000 -0.15047 -0.15047 4.60537 A1 2.10455 -0.00120 0.00000 0.01061 0.01088 2.11543 A2 2.08175 -0.00137 0.00000 0.00084 0.00164 2.08339 A3 1.99765 0.00440 0.00000 0.01172 0.00913 2.00678 A4 2.18128 0.00716 0.00000 -0.03822 -0.03933 2.14195 A5 2.04702 -0.00420 0.00000 0.01417 0.01307 2.06009 A6 2.04702 -0.00420 0.00000 0.01431 0.01307 2.06009 A7 1.50438 0.01325 0.00000 0.05928 0.06385 1.56823 A8 2.10455 -0.00120 0.00000 0.01101 0.01088 2.11543 A9 2.08175 -0.00137 0.00000 0.00113 0.00164 2.08339 A10 1.78182 0.00102 0.00000 -0.04370 -0.04540 1.73642 A11 1.85023 -0.01888 0.00000 -0.06732 -0.06842 1.78182 A12 1.99765 0.00440 0.00000 0.01208 0.00913 2.00678 A13 1.50438 0.01325 0.00000 0.05928 0.06385 1.56823 A14 1.85023 -0.01888 0.00000 -0.06732 -0.06842 1.78182 A15 1.78182 0.00102 0.00000 -0.04370 -0.04540 1.73642 A16 2.08175 -0.00137 0.00000 0.00113 0.00164 2.08339 A17 2.10455 -0.00120 0.00000 0.01101 0.01088 2.11543 A18 1.99765 0.00440 0.00000 0.01208 0.00913 2.00678 A19 2.18128 0.00716 0.00000 -0.03822 -0.03933 2.14195 A20 2.04702 -0.00420 0.00000 0.01431 0.01307 2.06009 A21 2.04702 -0.00420 0.00000 0.01417 0.01307 2.06009 A22 2.08175 -0.00137 0.00000 0.00084 0.00164 2.08339 A23 2.10455 -0.00120 0.00000 0.01061 0.01088 2.11543 A24 1.99765 0.00440 0.00000 0.01172 0.00913 2.00678 A25 1.50438 0.01325 0.00000 0.06090 0.06385 1.56823 A26 1.78182 0.00102 0.00000 -0.04313 -0.04540 1.73642 A27 1.85023 -0.01888 0.00000 -0.06730 -0.06842 1.78182 A28 1.50438 0.01325 0.00000 0.06090 0.06385 1.56823 A29 1.85023 -0.01888 0.00000 -0.06730 -0.06842 1.78182 A30 1.78182 0.00102 0.00000 -0.04313 -0.04540 1.73642 D1 -2.80754 -0.01570 0.00000 -0.13608 -0.13696 -2.94451 D2 0.47252 -0.00452 0.00000 -0.05218 -0.05192 0.42060 D3 -0.15534 -0.01027 0.00000 -0.07948 -0.08121 -0.23654 D4 3.12473 0.00091 0.00000 0.00442 0.00383 3.12856 D5 -1.69885 0.02463 0.00000 0.12327 0.12336 -1.57549 D6 2.80754 0.01570 0.00000 0.13852 0.13696 2.94451 D7 0.15534 0.01027 0.00000 0.07941 0.08121 0.23654 D8 1.30427 0.01345 0.00000 0.03936 0.03832 1.34259 D9 -0.47252 0.00452 0.00000 0.05461 0.05192 -0.42060 D10 -3.12473 -0.00091 0.00000 -0.00449 -0.00383 -3.12856 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08378 0.00083 0.00000 0.01274 0.01179 2.09557 D13 -2.10275 -0.00160 0.00000 -0.02155 -0.02061 -2.12335 D14 2.10275 0.00160 0.00000 0.02155 0.02061 2.12335 D15 -2.09666 0.00242 0.00000 0.03429 0.03239 -2.06426 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08378 -0.00083 0.00000 -0.01274 -0.01179 -2.09557 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.09666 -0.00242 0.00000 -0.03429 -0.03239 2.06426 D20 1.69885 -0.02463 0.00000 -0.12327 -0.12336 1.57549 D21 -1.30427 -0.01345 0.00000 -0.03936 -0.03832 -1.34259 D22 -0.15534 -0.01027 0.00000 -0.07941 -0.08121 -0.23654 D23 3.12473 0.00091 0.00000 0.00449 0.00383 3.12856 D24 -2.80754 -0.01570 0.00000 -0.13852 -0.13696 -2.94451 D25 0.47252 -0.00452 0.00000 -0.05461 -0.05192 0.42060 D26 0.15534 0.01027 0.00000 0.07948 0.08121 0.23654 D27 2.80754 0.01570 0.00000 0.13608 0.13696 2.94451 D28 -3.12473 -0.00091 0.00000 -0.00442 -0.00383 -3.12856 D29 -0.47252 0.00452 0.00000 0.05218 0.05192 -0.42060 D30 1.69885 -0.02463 0.00000 -0.12244 -0.12336 1.57549 D31 -1.30427 -0.01345 0.00000 -0.03854 -0.03832 -1.34259 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08378 -0.00083 0.00000 -0.01292 -0.01179 -2.09557 D34 2.10275 0.00160 0.00000 0.02151 0.02061 2.12335 D35 -2.10275 -0.00160 0.00000 -0.02151 -0.02061 -2.12335 D36 2.09666 -0.00242 0.00000 -0.03442 -0.03239 2.06426 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08378 0.00083 0.00000 0.01292 0.01179 2.09557 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.09666 0.00242 0.00000 0.03442 0.03239 -2.06426 D41 -1.69885 0.02463 0.00000 0.12244 0.12336 -1.57549 D42 1.30427 0.01345 0.00000 0.03854 0.03832 1.34259 Item Value Threshold Converged? Maximum Force 0.024632 0.000450 NO RMS Force 0.010406 0.000300 NO Maximum Displacement 0.223538 0.001800 NO RMS Displacement 0.074434 0.001200 NO Predicted change in Energy=-2.722684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766456 2.758574 -0.127550 2 6 0 -1.320944 1.493882 -0.220818 3 6 0 -0.971933 0.459297 0.629727 4 6 0 0.791770 -0.206927 -0.914535 5 6 0 0.437623 0.829598 -1.760583 6 6 0 0.997246 2.092350 -1.671812 7 1 0 -1.177842 3.590644 -0.675864 8 1 0 -1.887817 1.252923 -1.106240 9 1 0 -0.442873 0.707107 -2.371404 10 1 0 1.885496 2.236894 -1.076391 11 1 0 0.843124 2.827241 -2.445381 12 1 0 -0.205349 3.026693 0.754310 13 1 0 -1.539547 -0.456830 0.657189 14 1 0 -0.415278 0.677583 1.528000 15 1 0 1.675566 -0.112216 -0.302701 16 1 0 0.481419 -1.220233 -1.112328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384052 0.000000 3 C 2.429478 1.384052 0.000000 4 C 3.441164 2.799563 2.437057 0.000000 5 C 2.799563 2.429961 2.799563 1.384052 0.000000 6 C 2.437057 2.799563 3.441164 2.429478 1.384052 7 H 1.078067 2.150339 3.398868 4.284610 3.377828 8 H 2.117137 1.078601 2.117137 3.057466 2.452559 9 H 3.057466 2.452559 3.057466 2.117137 1.078601 10 H 2.864489 3.400784 3.773008 2.682293 2.131886 11 H 2.822730 3.377828 4.284610 3.398868 2.150339 12 H 1.079077 2.131886 2.682293 3.773008 3.400784 13 H 3.398868 2.150339 1.078067 2.822730 3.377828 14 H 2.682293 2.131886 1.079077 2.864489 3.400784 15 H 3.773008 3.400784 2.864489 1.079077 2.131886 16 H 4.284610 3.377828 2.822730 1.078067 2.150339 6 7 8 9 10 6 C 0.000000 7 H 2.822730 0.000000 8 H 3.057466 2.480772 0.000000 9 H 2.117137 3.424882 1.996602 0.000000 10 H 1.079077 3.372996 3.899613 3.072232 0.000000 11 H 1.078067 2.792540 3.424882 2.480772 1.819116 12 H 2.864489 1.819116 3.072232 3.899613 2.889097 13 H 4.284610 4.276670 2.480772 3.424882 4.689602 14 H 3.773008 3.731548 3.072232 3.899613 3.808919 15 H 2.682293 4.689602 3.899613 3.072232 2.482133 16 H 3.398868 5.107660 3.424882 2.480772 3.731548 11 12 13 14 15 11 H 0.000000 12 H 3.372996 0.000000 13 H 5.107660 3.731548 0.000000 14 H 4.689602 2.482133 1.819116 0.000000 15 H 3.731548 3.808919 3.372996 2.889097 0.000000 16 H 4.276670 4.689602 2.792540 3.372996 1.819116 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 -1.214739 1.218528 -0.201914 2 6 0 0.000000 1.214980 0.461410 3 6 0 1.214739 1.218528 -0.201914 4 6 0 1.214739 -1.218528 -0.201914 5 6 0 0.000000 -1.214980 0.461410 6 6 0 -1.214739 -1.218528 -0.201914 7 1 0 -2.138335 1.396270 0.324970 8 1 0 0.000000 0.998301 1.518022 9 1 0 0.000000 -0.998301 1.518022 10 1 0 -1.241067 -1.444548 -1.256726 11 1 0 -2.138335 -1.396270 0.324970 12 1 0 -1.241067 1.444548 -1.256726 13 1 0 2.138335 1.396270 0.324970 14 1 0 1.241067 1.444548 -1.256726 15 1 0 1.241067 -1.444548 -1.256726 16 1 0 2.138335 -1.396270 0.324970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4343632 3.5223517 2.2924872 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 225.4582909197 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) (A2) (B1) (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) = -231.562443777 A.U. after 12 cycles Convg = 0.2729D-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 -0.001508757 -0.011970945 -0.006183182 2 6 -0.016545795 0.013998498 0.038013380 3 6 0.000103214 0.006066984 -0.012124053 4 6 -0.008724011 0.009401394 -0.004395113 5 6 0.041189007 -0.007810341 -0.012538044 6 6 -0.010335982 -0.008636534 0.001545757 7 1 0.005164875 -0.005527677 -0.003950914 8 1 -0.007311302 0.004029637 0.010251141 9 1 0.011343585 -0.003017090 -0.006082700 10 1 -0.004770609 -0.000070234 0.000696864 11 1 -0.006056084 -0.001289053 0.005873930 12 1 0.000837895 -0.002188800 -0.004213829 13 1 0.005767582 0.001216607 -0.006172174 14 1 0.000954131 -0.000888122 -0.004642213 15 1 -0.004654373 0.001230444 0.000268480 16 1 -0.005453377 0.005455231 0.003652671 ------------------------------------------------------------------- Cartesian Forces: Max 0.041189007 RMS 0.010506587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018217588 RMS 0.007737074 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 --- 0.00625 0.01312 0.01773 0.01940 0.02239 Eigenvalues --- 0.03500 0.04443 0.04968 0.05691 0.05702 Eigenvalues --- 0.05735 0.05921 0.06403 0.07367 0.07513 Eigenvalues --- 0.07735 0.07799 0.07852 0.07994 0.08301 Eigenvalues --- 0.08512 0.09755 0.12811 0.15571 0.15596 Eigenvalues --- 0.16114 0.17647 0.32527 0.34434 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34484 0.34598 0.38542 0.40487 0.40913 Eigenvalues --- 0.42181 0.570541000.000001000.000001000.00000 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 D36 D19 D15 1 0.22244 0.22244 0.22002 0.22002 0.22002 D40 D16 D37 D33 D17 1 0.22002 0.21761 0.21761 0.20676 0.20676 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05426 0.05426 0.00000 0.04968 2 R2 0.00408 0.00408 -0.01594 0.01312 3 R3 0.00300 0.00300 0.00000 0.01773 4 R4 -0.05426 -0.05426 0.00000 0.01940 5 R5 0.00000 0.00000 0.00280 0.02239 6 R6 0.57740 0.57740 0.00000 0.03500 7 R7 -0.00408 -0.00408 0.00000 0.04443 8 R8 -0.00300 -0.00300 0.00000 0.00625 9 R9 -0.05426 -0.05426 0.00000 0.05691 10 R10 -0.00300 -0.00300 0.00821 0.05702 11 R11 -0.00408 -0.00408 0.00000 0.05735 12 R12 0.05426 0.05426 0.00000 0.05921 13 R13 0.00000 0.00000 0.00000 0.06403 14 R14 0.00300 0.00300 0.00316 0.07367 15 R15 0.00408 0.00408 0.00000 0.07513 16 R16 -0.57740 -0.57740 0.00000 0.07735 17 A1 -0.02665 -0.02665 0.00291 0.07799 18 A2 -0.01561 -0.01561 0.00000 0.07852 19 A3 -0.02162 -0.02162 0.00000 0.07994 20 A4 0.00000 0.00000 0.00000 0.08301 21 A5 -0.00948 -0.00948 0.00113 0.08512 22 A6 0.00948 0.00948 0.00000 0.09755 23 A7 -0.11044 -0.11044 0.00000 0.12811 24 A8 0.02665 0.02665 0.00000 0.15571 25 A9 0.01561 0.01561 0.00000 0.15596 26 A10 -0.03843 -0.03843 -0.01038 0.16114 27 A11 -0.00227 -0.00227 0.00000 0.17647 28 A12 0.02162 0.02162 0.00321 0.32527 29 A13 -0.11044 -0.11044 0.00000 0.34434 30 A14 -0.00227 -0.00227 0.00000 0.34437 31 A15 -0.03843 -0.03843 0.00000 0.34437 32 A16 0.01561 0.01561 -0.00157 0.34438 33 A17 0.02665 0.02665 0.00000 0.34441 34 A18 0.02162 0.02162 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00948 0.00948 -0.00488 0.34484 37 A21 -0.00948 -0.00948 0.00000 0.34598 38 A22 -0.01561 -0.01561 0.00000 0.38542 39 A23 -0.02665 -0.02665 0.00000 0.40487 40 A24 -0.02162 -0.02162 -0.00405 0.40913 41 A25 0.11044 0.11044 0.00000 0.42181 42 A26 0.03843 0.03843 -0.02841 0.57054 43 A27 0.00227 0.00227 0.000001000.00000 44 A28 0.11044 0.11044 0.000001000.00000 45 A29 0.00227 0.00227 0.000001000.00000 46 A30 0.03843 0.03843 0.000001000.00000 47 D1 0.17048 0.17048 0.000001000.00000 48 D2 0.16933 0.16933 0.000001000.00000 49 D3 -0.00413 -0.00413 0.000001000.00000 50 D4 -0.00528 -0.00528 0.000001000.00000 51 D5 0.06030 0.06030 0.000001000.00000 52 D6 0.17048 0.17048 0.000001000.00000 53 D7 -0.00413 -0.00413 0.000001000.00000 54 D8 0.05916 0.05916 0.000001000.00000 55 D9 0.16933 0.16933 0.000001000.00000 56 D10 -0.00528 -0.00528 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01137 -0.01137 0.000001000.00000 59 D13 -0.00179 -0.00179 0.000001000.00000 60 D14 0.00179 0.00179 0.000001000.00000 61 D15 -0.00958 -0.00958 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01137 0.01137 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00958 0.00958 0.000001000.00000 66 D20 -0.06030 -0.06030 0.000001000.00000 67 D21 -0.05916 -0.05916 0.000001000.00000 68 D22 0.00413 0.00413 0.000001000.00000 69 D23 0.00528 0.00528 0.000001000.00000 70 D24 -0.17048 -0.17048 0.000001000.00000 71 D25 -0.16933 -0.16933 0.000001000.00000 72 D26 0.00413 0.00413 0.000001000.00000 73 D27 -0.17048 -0.17048 0.000001000.00000 74 D28 0.00528 0.00528 0.000001000.00000 75 D29 -0.16933 -0.16933 0.000001000.00000 76 D30 0.06030 0.06030 0.000001000.00000 77 D31 0.05916 0.05916 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01137 -0.01137 0.000001000.00000 80 D34 -0.00179 -0.00179 0.000001000.00000 81 D35 0.00179 0.00179 0.000001000.00000 82 D36 -0.00958 -0.00958 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01137 0.01137 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00958 0.00958 0.000001000.00000 87 D41 -0.06030 -0.06030 0.000001000.00000 88 D42 -0.05916 -0.05916 0.000001000.00000 RFO step: Lambda0=4.968185405D-02 Lambda=-1.31999191D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.06341790 RMS(Int)= 0.00230956 Iteration 2 RMS(Cart)= 0.00304476 RMS(Int)= 0.00065036 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00065031 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065031 ClnCor: largest displacement from symmetrization is 3.76D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61548 -0.01718 0.00000 -0.00733 -0.00748 2.60800 R2 2.03725 -0.00423 0.00000 -0.00429 -0.00429 2.03296 R3 2.03916 -0.00355 0.00000 -0.00399 -0.00399 2.03517 R4 2.61548 -0.01718 0.00000 -0.00804 -0.00748 2.60800 R5 2.03826 -0.00547 0.00000 -0.00056 -0.00056 2.03770 R6 4.60537 0.00866 0.00000 -0.16527 -0.17278 4.43259 R7 2.03725 -0.00423 0.00000 -0.00434 -0.00429 2.03296 R8 2.03916 -0.00355 0.00000 -0.00403 -0.00399 2.03517 R9 2.61548 -0.01718 0.00000 -0.00804 -0.00748 2.60800 R10 2.03916 -0.00355 0.00000 -0.00403 -0.00399 2.03517 R11 2.03725 -0.00423 0.00000 -0.00434 -0.00429 2.03296 R12 2.61548 -0.01718 0.00000 -0.00733 -0.00748 2.60800 R13 2.03826 -0.00547 0.00000 -0.00056 -0.00056 2.03770 R14 2.03916 -0.00355 0.00000 -0.00399 -0.00399 2.03517 R15 2.03725 -0.00423 0.00000 -0.00429 -0.00429 2.03296 R16 4.60537 0.00866 0.00000 -0.17278 -0.17278 4.43259 A1 2.11543 -0.00137 0.00000 -0.00041 -0.00047 2.11496 A2 2.08339 -0.00058 0.00000 -0.00194 -0.00102 2.08237 A3 2.00678 0.00279 0.00000 0.00897 0.00790 2.01468 A4 2.14195 0.00523 0.00000 -0.02596 -0.02693 2.11502 A5 2.06009 -0.00338 0.00000 0.00530 0.00421 2.06430 A6 2.06009 -0.00338 0.00000 0.00542 0.00421 2.06430 A7 1.56823 0.00996 0.00000 0.05889 0.06175 1.62999 A8 2.11543 -0.00137 0.00000 -0.00007 -0.00047 2.11496 A9 2.08339 -0.00058 0.00000 -0.00173 -0.00102 2.08237 A10 1.73642 0.00126 0.00000 -0.02130 -0.02182 1.71461 A11 1.78182 -0.01392 0.00000 -0.05812 -0.05855 1.72327 A12 2.00678 0.00279 0.00000 0.00926 0.00790 2.01468 A13 1.56823 0.00996 0.00000 0.05889 0.06175 1.62999 A14 1.78182 -0.01392 0.00000 -0.05812 -0.05855 1.72327 A15 1.73642 0.00126 0.00000 -0.02130 -0.02182 1.71461 A16 2.08339 -0.00058 0.00000 -0.00173 -0.00102 2.08237 A17 2.11543 -0.00137 0.00000 -0.00007 -0.00047 2.11496 A18 2.00678 0.00279 0.00000 0.00926 0.00790 2.01468 A19 2.14195 0.00523 0.00000 -0.02596 -0.02693 2.11502 A20 2.06009 -0.00338 0.00000 0.00542 0.00421 2.06430 A21 2.06009 -0.00338 0.00000 0.00530 0.00421 2.06430 A22 2.08339 -0.00058 0.00000 -0.00194 -0.00102 2.08237 A23 2.11543 -0.00137 0.00000 -0.00041 -0.00047 2.11496 A24 2.00678 0.00279 0.00000 0.00897 0.00790 2.01468 A25 1.56823 0.00996 0.00000 0.06033 0.06175 1.62999 A26 1.73642 0.00126 0.00000 -0.02080 -0.02182 1.71461 A27 1.78182 -0.01392 0.00000 -0.05809 -0.05855 1.72327 A28 1.56823 0.00996 0.00000 0.06033 0.06175 1.62999 A29 1.78182 -0.01392 0.00000 -0.05809 -0.05855 1.72327 A30 1.73642 0.00126 0.00000 -0.02080 -0.02182 1.71461 D1 -2.94451 -0.01075 0.00000 -0.09619 -0.09731 -3.04182 D2 0.42060 -0.00222 0.00000 -0.01730 -0.01720 0.40340 D3 -0.23654 -0.00783 0.00000 -0.07646 -0.07806 -0.31460 D4 3.12856 0.00070 0.00000 0.00243 0.00205 3.13061 D5 -1.57549 0.01822 0.00000 0.10970 0.11002 -1.46547 D6 2.94451 0.01075 0.00000 0.09841 0.09731 3.04182 D7 0.23654 0.00783 0.00000 0.07640 0.07806 0.31460 D8 1.34259 0.00969 0.00000 0.03079 0.02991 1.37250 D9 -0.42060 0.00222 0.00000 0.01951 0.01720 -0.40340 D10 -3.12856 -0.00070 0.00000 -0.00250 -0.00205 -3.13061 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09557 0.00017 0.00000 0.00567 0.00492 2.10049 D13 -2.12335 -0.00067 0.00000 -0.00927 -0.00912 -2.13247 D14 2.12335 0.00067 0.00000 0.00927 0.00912 2.13247 D15 -2.06426 0.00084 0.00000 0.01494 0.01404 -2.05023 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09557 -0.00017 0.00000 -0.00567 -0.00492 -2.10049 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06426 -0.00084 0.00000 -0.01494 -0.01404 2.05023 D20 1.57549 -0.01822 0.00000 -0.10970 -0.11002 1.46547 D21 -1.34259 -0.00969 0.00000 -0.03079 -0.02991 -1.37250 D22 -0.23654 -0.00783 0.00000 -0.07640 -0.07806 -0.31460 D23 3.12856 0.00070 0.00000 0.00250 0.00205 3.13061 D24 -2.94451 -0.01075 0.00000 -0.09841 -0.09731 -3.04182 D25 0.42060 -0.00222 0.00000 -0.01951 -0.01720 0.40340 D26 0.23654 0.00783 0.00000 0.07646 0.07806 0.31460 D27 2.94451 0.01075 0.00000 0.09619 0.09731 3.04182 D28 -3.12856 -0.00070 0.00000 -0.00243 -0.00205 -3.13061 D29 -0.42060 0.00222 0.00000 0.01730 0.01720 -0.40340 D30 1.57549 -0.01822 0.00000 -0.10891 -0.11002 1.46547 D31 -1.34259 -0.00969 0.00000 -0.03002 -0.02991 -1.37250 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09557 -0.00017 0.00000 -0.00582 -0.00492 -2.10049 D34 2.12335 0.00067 0.00000 0.00925 0.00912 2.13247 D35 -2.12335 -0.00067 0.00000 -0.00925 -0.00912 -2.13247 D36 2.06426 -0.00084 0.00000 -0.01507 -0.01404 2.05023 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09557 0.00017 0.00000 0.00582 0.00492 2.10049 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06426 0.00084 0.00000 0.01507 0.01404 -2.05023 D41 -1.57549 0.01822 0.00000 0.10891 0.11002 -1.46547 D42 1.34259 0.00969 0.00000 0.03002 0.02991 1.37250 Item Value Threshold Converged? Maximum Force 0.018218 0.000450 NO RMS Force 0.007737 0.000300 NO Maximum Displacement 0.165653 0.001800 NO RMS Displacement 0.064219 0.001200 NO Predicted change in Energy=-1.700784D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736504 2.733735 -0.154772 2 6 0 -1.358043 1.502530 -0.204626 3 6 0 -0.939867 0.458098 0.594719 4 6 0 0.757665 -0.183131 -0.891606 5 6 0 0.457657 0.816664 -1.794417 6 6 0 0.961029 2.092506 -1.641097 7 1 0 -1.117952 3.573046 -0.709204 8 1 0 -1.975477 1.276247 -1.059209 9 1 0 -0.386346 0.675966 -2.450620 10 1 0 1.810089 2.250502 -0.997681 11 1 0 0.802739 2.847521 -2.390922 12 1 0 -0.124193 2.981162 0.695938 13 1 0 -1.479455 -0.472161 0.623102 14 1 0 -0.331073 0.666184 1.458386 15 1 0 1.603210 -0.064475 -0.235233 16 1 0 0.441236 -1.197686 -1.058616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380095 0.000000 3 C 2.404499 1.380095 0.000000 4 C 3.359102 2.790988 2.345624 0.000000 5 C 2.790988 2.508907 2.790988 1.380095 0.000000 6 C 2.345624 2.790988 3.359102 2.404499 1.380095 7 H 1.075798 2.144593 3.381542 4.202389 3.355275 8 H 2.115971 1.078304 2.115971 3.102892 2.583000 9 H 3.102892 2.583000 3.102892 2.115971 1.078304 10 H 2.725646 3.350442 3.648385 2.653567 2.125971 11 H 2.717091 3.355275 4.202389 3.381542 2.144593 12 H 1.076964 2.125971 2.653567 3.648385 3.350442 13 H 3.381542 2.144593 1.075798 2.717091 3.355275 14 H 2.653567 2.125971 1.076964 2.725646 3.350442 15 H 3.648385 3.350442 2.725646 1.076964 2.125971 16 H 4.202389 3.355275 2.717091 1.075798 2.144593 6 7 8 9 10 6 C 0.000000 7 H 2.717091 0.000000 8 H 3.102892 2.476517 0.000000 9 H 2.115971 3.458446 2.195837 0.000000 10 H 1.076964 3.225797 3.909408 3.068310 0.000000 11 H 1.075798 2.653981 3.458446 2.476517 1.819975 12 H 2.725646 1.819975 3.068310 3.909408 2.672762 13 H 4.202389 4.274274 2.476517 3.458446 4.567377 14 H 3.648385 3.710454 3.068310 3.909408 3.623107 15 H 2.653567 4.567377 3.909408 3.068310 2.446068 16 H 3.381542 5.031206 3.458446 2.476517 3.710454 11 12 13 14 15 11 H 0.000000 12 H 3.225797 0.000000 13 H 5.031206 3.710454 0.000000 14 H 4.567377 2.446068 1.819975 0.000000 15 H 3.710454 3.623107 3.225797 2.672762 0.000000 16 H 4.274274 4.567377 2.653981 3.225797 1.819975 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 -1.202250 1.172812 -0.202893 2 6 0 0.000000 1.254453 0.469858 3 6 0 1.202250 1.172812 -0.202893 4 6 0 1.202250 -1.172812 -0.202893 5 6 0 0.000000 -1.254453 0.469858 6 6 0 -1.202250 -1.172812 -0.202893 7 1 0 -2.137137 1.326991 0.306573 8 1 0 0.000000 1.097918 1.536739 9 1 0 0.000000 -1.097918 1.536739 10 1 0 -1.223034 -1.336381 -1.267160 11 1 0 -2.137137 -1.326991 0.306573 12 1 0 -1.223034 1.336381 -1.267160 13 1 0 2.137137 1.326991 0.306573 14 1 0 1.223034 1.336381 -1.267160 15 1 0 1.223034 -1.336381 -1.267160 16 1 0 2.137137 -1.326991 0.306573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4842420 3.6254304 2.3578278 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 227.2027578605 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) = -231.579178970 A.U. after 10 cycles Convg = 0.9944D-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 -0.000095750 -0.006489717 -0.009218052 2 6 -0.007093828 0.010035459 0.028545285 3 6 0.000458515 -0.000287495 -0.011260781 4 6 -0.010463466 0.003838192 -0.001697715 5 6 0.030488295 -0.004160874 -0.004360861 6 6 -0.011017731 -0.002364030 0.000345014 7 1 0.002563811 -0.003327247 -0.002024286 8 1 -0.005680252 0.003206310 0.008193881 9 1 0.009053519 -0.002359249 -0.004706710 10 1 -0.002717242 0.000177245 0.000025509 11 1 -0.003294871 -0.001114179 0.003105458 12 1 0.000222567 -0.000933243 -0.002548528 13 1 0.002953052 0.001028345 -0.003458819 14 1 0.000234411 -0.000800709 -0.002592178 15 1 -0.002705398 0.000309779 -0.000018141 16 1 -0.002905631 0.003241413 0.001670924 ------------------------------------------------------------------- Cartesian Forces: Max 0.030488295 RMS 0.007604991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013743867 RMS 0.005387339 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 --- 0.00613 0.01153 0.01700 0.01976 0.02348 Eigenvalues --- 0.03734 0.04266 0.04689 0.05660 0.05824 Eigenvalues --- 0.05943 0.06125 0.06755 0.07248 0.07488 Eigenvalues --- 0.07696 0.07745 0.07837 0.07868 0.08588 Eigenvalues --- 0.08870 0.09304 0.13546 0.15225 0.15256 Eigenvalues --- 0.16231 0.17892 0.32474 0.34437 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34491 0.34598 0.38492 0.40391 0.41100 Eigenvalues --- 0.42600 0.568621000.000001000.000001000.00000 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 0.22110 0.22110 0.21888 0.21888 0.21888 D36 D16 D37 D12 D38 1 0.21888 0.21667 0.21667 0.20783 0.20783 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9318 Tangent TS vect // Eig F Eigenval 1 R1 0.05423 0.00029 0.00000 0.04266 2 R2 0.00408 0.00000 -0.02374 0.01153 3 R3 0.00300 0.00000 0.00000 0.01700 4 R4 -0.05423 -0.00029 0.00000 0.01976 5 R5 0.00000 0.00000 0.00618 0.02348 6 R6 0.57747 0.46448 0.00000 0.03734 7 R7 -0.00408 0.00000 0.00000 0.00613 8 R8 -0.00300 0.00000 0.00000 0.04689 9 R9 -0.05423 -0.00029 0.00000 0.05660 10 R10 -0.00300 0.00000 0.00000 0.05824 11 R11 -0.00408 0.00000 -0.01151 0.05943 12 R12 0.05423 0.00029 0.00000 0.06125 13 R13 0.00000 0.00000 0.00000 0.06755 14 R14 0.00300 0.00000 -0.00574 0.07248 15 R15 0.00408 0.00000 0.00000 0.07488 16 R16 -0.57747 -0.46448 0.00000 0.07696 17 A1 -0.02800 0.00685 0.00000 0.07745 18 A2 -0.01343 -0.03859 -0.00128 0.07837 19 A3 -0.01987 -0.03213 0.00000 0.07868 20 A4 0.00000 0.00000 0.00000 0.08588 21 A5 -0.00947 0.01157 0.00220 0.08870 22 A6 0.00947 -0.01157 0.00000 0.09304 23 A7 -0.10967 -0.08920 0.00000 0.13546 24 A8 0.02800 -0.00685 0.00000 0.15225 25 A9 0.01343 0.03859 0.00000 0.15256 26 A10 -0.03827 -0.10390 -0.01369 0.16231 27 A11 -0.00301 0.03532 0.00000 0.17892 28 A12 0.01987 0.03213 0.00723 0.32474 29 A13 -0.10967 -0.08920 0.00000 0.34437 30 A14 -0.00301 0.03532 0.00000 0.34437 31 A15 -0.03827 -0.10390 0.00000 0.34437 32 A16 0.01343 0.03859 -0.00162 0.34438 33 A17 0.02800 -0.00685 0.00000 0.34441 34 A18 0.01987 0.03213 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00947 -0.01157 -0.00601 0.34491 37 A21 -0.00947 0.01157 0.00000 0.34598 38 A22 -0.01343 -0.03859 0.00000 0.38492 39 A23 -0.02800 0.00685 0.00000 0.40391 40 A24 -0.01987 -0.03213 0.00099 0.41100 41 A25 0.10967 0.08920 0.00000 0.42600 42 A26 0.03827 0.10390 -0.03874 0.56862 43 A27 0.00301 -0.03532 0.000001000.00000 44 A28 0.10967 0.08920 0.000001000.00000 45 A29 0.00301 -0.03532 0.000001000.00000 46 A30 0.03827 0.10390 0.000001000.00000 47 D1 0.17069 0.23048 0.000001000.00000 48 D2 0.16909 0.23243 0.000001000.00000 49 D3 -0.00392 0.04562 0.000001000.00000 50 D4 -0.00552 0.04757 0.000001000.00000 51 D5 0.06148 0.05000 0.000001000.00000 52 D6 0.17069 0.23048 0.000001000.00000 53 D7 -0.00392 0.04562 0.000001000.00000 54 D8 0.05988 0.05195 0.000001000.00000 55 D9 0.16909 0.23243 0.000001000.00000 56 D10 -0.00552 0.04757 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01006 0.02614 0.000001000.00000 59 D13 0.00037 0.04234 0.000001000.00000 60 D14 -0.00037 -0.04234 0.000001000.00000 61 D15 -0.01043 -0.01620 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01006 -0.02614 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01043 0.01620 0.000001000.00000 66 D20 -0.06148 -0.05000 0.000001000.00000 67 D21 -0.05988 -0.05195 0.000001000.00000 68 D22 0.00392 -0.04562 0.000001000.00000 69 D23 0.00552 -0.04757 0.000001000.00000 70 D24 -0.17069 -0.23048 0.000001000.00000 71 D25 -0.16909 -0.23243 0.000001000.00000 72 D26 0.00392 -0.04562 0.000001000.00000 73 D27 -0.17069 -0.23048 0.000001000.00000 74 D28 0.00552 -0.04757 0.000001000.00000 75 D29 -0.16909 -0.23243 0.000001000.00000 76 D30 0.06148 0.05000 0.000001000.00000 77 D31 0.05988 0.05195 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01006 0.02614 0.000001000.00000 80 D34 0.00037 0.04234 0.000001000.00000 81 D35 -0.00037 -0.04234 0.000001000.00000 82 D36 -0.01043 -0.01620 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01006 -0.02614 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01043 0.01620 0.000001000.00000 87 D41 -0.06148 -0.05000 0.000001000.00000 88 D42 -0.05988 -0.05195 0.000001000.00000 RFO step: Lambda0=4.265642321D-02 Lambda=-2.29719147D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.06185070 RMS(Int)= 0.00198672 Iteration 2 RMS(Cart)= 0.00290574 RMS(Int)= 0.00041709 Iteration 3 RMS(Cart)= 0.00000823 RMS(Int)= 0.00041705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041705 ClnCor: largest displacement from symmetrization is 1.12D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60800 -0.00861 0.00000 0.00044 0.00044 2.60844 R2 2.03296 -0.00246 0.00000 -0.00356 -0.00356 2.02940 R3 2.03517 -0.00210 0.00000 -0.00331 -0.00331 2.03185 R4 2.60800 -0.00861 0.00000 0.00044 0.00044 2.60844 R5 2.03770 -0.00391 0.00000 0.00001 0.00001 2.03771 R6 4.43259 0.00445 0.00000 -0.17342 -0.17342 4.25917 R7 2.03296 -0.00246 0.00000 -0.00356 -0.00356 2.02940 R8 2.03517 -0.00210 0.00000 -0.00331 -0.00331 2.03185 R9 2.60800 -0.00861 0.00000 0.00044 0.00044 2.60844 R10 2.03517 -0.00210 0.00000 -0.00331 -0.00331 2.03185 R11 2.03296 -0.00246 0.00000 -0.00356 -0.00356 2.02940 R12 2.60800 -0.00861 0.00000 0.00044 0.00044 2.60844 R13 2.03770 -0.00391 0.00000 0.00001 0.00001 2.03771 R14 2.03517 -0.00210 0.00000 -0.00331 -0.00331 2.03185 R15 2.03296 -0.00246 0.00000 -0.00356 -0.00356 2.02940 R16 4.43259 0.00445 0.00000 -0.17342 -0.17342 4.25917 A1 2.11496 -0.00108 0.00000 -0.00092 -0.00128 2.11368 A2 2.08237 -0.00012 0.00000 -0.00151 -0.00049 2.08187 A3 2.01468 0.00142 0.00000 0.00360 0.00294 2.01762 A4 2.11502 0.00596 0.00000 -0.01229 -0.01281 2.10221 A5 2.06430 -0.00367 0.00000 -0.00187 -0.00246 2.06184 A6 2.06430 -0.00367 0.00000 -0.00187 -0.00246 2.06184 A7 1.62999 0.00727 0.00000 0.05961 0.05975 1.68974 A8 2.11496 -0.00108 0.00000 -0.00092 -0.00128 2.11368 A9 2.08237 -0.00012 0.00000 -0.00151 -0.00049 2.08187 A10 1.71461 0.00200 0.00000 -0.00627 -0.00664 1.70797 A11 1.72327 -0.01029 0.00000 -0.05922 -0.05930 1.66396 A12 2.01468 0.00142 0.00000 0.00360 0.00294 2.01762 A13 1.62999 0.00727 0.00000 0.05961 0.05975 1.68974 A14 1.72327 -0.01029 0.00000 -0.05922 -0.05930 1.66396 A15 1.71461 0.00200 0.00000 -0.00627 -0.00664 1.70797 A16 2.08237 -0.00012 0.00000 -0.00151 -0.00049 2.08187 A17 2.11496 -0.00108 0.00000 -0.00092 -0.00128 2.11368 A18 2.01468 0.00142 0.00000 0.00360 0.00294 2.01762 A19 2.11502 0.00596 0.00000 -0.01229 -0.01281 2.10221 A20 2.06430 -0.00367 0.00000 -0.00187 -0.00246 2.06184 A21 2.06430 -0.00367 0.00000 -0.00187 -0.00246 2.06184 A22 2.08237 -0.00012 0.00000 -0.00151 -0.00049 2.08187 A23 2.11496 -0.00108 0.00000 -0.00092 -0.00128 2.11368 A24 2.01468 0.00142 0.00000 0.00360 0.00294 2.01762 A25 1.62999 0.00727 0.00000 0.05961 0.05975 1.68974 A26 1.71461 0.00200 0.00000 -0.00627 -0.00664 1.70797 A27 1.72327 -0.01029 0.00000 -0.05922 -0.05930 1.66396 A28 1.62999 0.00727 0.00000 0.05961 0.05975 1.68974 A29 1.72327 -0.01029 0.00000 -0.05922 -0.05930 1.66396 A30 1.71461 0.00200 0.00000 -0.00627 -0.00664 1.70797 D1 -3.04182 -0.00700 0.00000 -0.07521 -0.07509 -3.11691 D2 0.40340 -0.00117 0.00000 -0.01507 -0.01504 0.38835 D3 -0.31460 -0.00604 0.00000 -0.07114 -0.07115 -0.38575 D4 3.13061 -0.00021 0.00000 -0.01099 -0.01111 3.11951 D5 -1.46547 0.01374 0.00000 0.10519 0.10509 -1.36038 D6 3.04182 0.00700 0.00000 0.07521 0.07509 3.11691 D7 0.31460 0.00604 0.00000 0.07114 0.07115 0.38575 D8 1.37250 0.00791 0.00000 0.04505 0.04505 1.41755 D9 -0.40340 0.00117 0.00000 0.01507 0.01504 -0.38835 D10 -3.13061 0.00021 0.00000 0.01099 0.01111 -3.11951 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10049 -0.00021 0.00000 0.00174 0.00074 2.10123 D13 -2.13247 -0.00073 0.00000 -0.01047 -0.01080 -2.14327 D14 2.13247 0.00073 0.00000 0.01047 0.01080 2.14327 D15 -2.05023 0.00052 0.00000 0.01221 0.01155 -2.03868 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10049 0.00021 0.00000 -0.00174 -0.00074 -2.10123 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05023 -0.00052 0.00000 -0.01221 -0.01155 2.03868 D20 1.46547 -0.01374 0.00000 -0.10519 -0.10509 1.36038 D21 -1.37250 -0.00791 0.00000 -0.04505 -0.04505 -1.41755 D22 -0.31460 -0.00604 0.00000 -0.07114 -0.07115 -0.38575 D23 3.13061 -0.00021 0.00000 -0.01099 -0.01111 3.11951 D24 -3.04182 -0.00700 0.00000 -0.07521 -0.07509 -3.11691 D25 0.40340 -0.00117 0.00000 -0.01507 -0.01504 0.38835 D26 0.31460 0.00604 0.00000 0.07114 0.07115 0.38575 D27 3.04182 0.00700 0.00000 0.07521 0.07509 3.11691 D28 -3.13061 0.00021 0.00000 0.01099 0.01111 -3.11951 D29 -0.40340 0.00117 0.00000 0.01507 0.01504 -0.38835 D30 1.46547 -0.01374 0.00000 -0.10519 -0.10509 1.36038 D31 -1.37250 -0.00791 0.00000 -0.04505 -0.04505 -1.41755 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10049 0.00021 0.00000 -0.00174 -0.00074 -2.10123 D34 2.13247 0.00073 0.00000 0.01047 0.01080 2.14327 D35 -2.13247 -0.00073 0.00000 -0.01047 -0.01080 -2.14327 D36 2.05023 -0.00052 0.00000 -0.01221 -0.01155 2.03868 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10049 -0.00021 0.00000 0.00174 0.00074 2.10123 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05023 0.00052 0.00000 0.01221 0.01155 -2.03868 D41 -1.46547 0.01374 0.00000 0.10519 0.10509 -1.36038 D42 1.37250 0.00791 0.00000 0.04505 0.04505 1.41755 Item Value Threshold Converged? Maximum Force 0.013744 0.000450 NO RMS Force 0.005387 0.000300 NO Maximum Displacement 0.155838 0.001800 NO RMS Displacement 0.061866 0.001200 NO Predicted change in Energy=-1.176372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706507 2.716536 -0.185505 2 6 0 -1.382270 1.512950 -0.179561 3 6 0 -0.909167 0.448774 0.561392 4 6 0 0.721952 -0.167367 -0.866782 5 6 0 0.485920 0.807257 -1.815310 6 6 0 0.924611 2.100395 -1.613679 7 1 0 -1.077132 3.558150 -0.740135 8 1 0 -2.057943 1.305148 -0.993833 9 1 0 -0.311035 0.645268 -2.523391 10 1 0 1.732144 2.280747 -0.927064 11 1 0 0.766538 2.861719 -2.354415 12 1 0 -0.043758 2.951579 0.627879 13 1 0 -1.438464 -0.485157 0.591546 14 1 0 -0.250641 0.636563 1.390340 15 1 0 1.525261 -0.034269 -0.164604 16 1 0 0.405205 -1.181587 -1.022734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380329 0.000000 3 C 2.396178 1.380329 0.000000 4 C 3.289609 2.779117 2.253854 0.000000 5 C 2.779117 2.581436 2.779117 1.380329 0.000000 6 C 2.253854 2.779117 3.289609 2.396178 1.380329 7 H 1.073914 2.142474 3.374967 4.139109 3.341638 8 H 2.114661 1.078311 2.114661 3.148374 2.719183 9 H 3.148374 2.719183 3.148374 2.114661 1.078311 10 H 2.585892 3.293607 3.542337 2.649035 2.124436 11 H 2.625854 3.341638 4.139109 3.374967 2.142474 12 H 1.075210 2.124436 2.649035 3.542337 3.293607 13 H 3.374967 2.142474 1.073914 2.625854 3.341638 14 H 2.649035 2.124436 1.075210 2.585892 3.293607 15 H 3.542337 3.293607 2.585892 1.075210 2.124436 16 H 4.139109 3.341638 2.625854 1.073914 2.142474 6 7 8 9 10 6 C 0.000000 7 H 2.625854 0.000000 8 H 3.148374 2.470298 0.000000 9 H 2.114661 3.500255 2.413851 0.000000 10 H 1.075210 3.091720 3.914206 3.065555 0.000000 11 H 1.073914 2.547554 3.500255 2.470298 1.818586 12 H 2.585892 1.818586 3.065555 3.914206 2.453914 13 H 4.139109 4.272267 2.470298 3.500255 4.473160 14 H 3.542337 3.709135 3.065555 3.914206 3.464843 15 H 2.649035 4.473160 3.914206 3.065555 2.446108 16 H 3.374967 4.974163 3.500255 2.470298 3.709135 11 12 13 14 15 11 H 0.000000 12 H 3.091720 0.000000 13 H 4.974163 3.709135 0.000000 14 H 4.473160 2.446108 1.818586 0.000000 15 H 3.709135 3.464843 3.091720 2.453914 0.000000 16 H 4.272267 4.473160 2.547554 3.091720 1.818586 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 -1.198089 1.126927 -0.199893 2 6 0 0.000000 1.290718 0.465737 3 6 0 1.198089 1.126927 -0.199893 4 6 0 1.198089 -1.126927 -0.199893 5 6 0 0.000000 -1.290718 0.465737 6 6 0 -1.198089 -1.126927 -0.199893 7 1 0 -2.136133 1.273777 0.301903 8 1 0 0.000000 1.206926 1.540788 9 1 0 0.000000 -1.206926 1.540788 10 1 0 -1.223054 -1.226957 -1.270149 11 1 0 -2.136133 -1.273777 0.301903 12 1 0 -1.223054 1.226957 -1.270149 13 1 0 2.136133 1.273777 0.301903 14 1 0 1.223054 1.226957 -1.270149 15 1 0 1.223054 -1.226957 -1.270149 16 1 0 2.136133 -1.273777 0.301903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5083687 3.7363659 2.4087191 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 228.6654167300 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) = -231.590674979 A.U. after 10 cycles Convg = 0.8934D-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 0.000182907 -0.005204622 -0.009342348 2 6 -0.001242753 0.006943966 0.020746367 3 6 0.000520905 -0.001422431 -0.010588028 4 6 -0.010298479 0.002664500 -0.001114795 5 6 0.021834340 -0.001773213 0.000540532 6 6 -0.010636477 -0.001117690 0.000130886 7 1 0.000340060 -0.001448595 -0.000582390 8 1 -0.004352510 0.002665772 0.006912942 9 1 0.007601760 -0.001849853 -0.003553975 10 1 -0.000363643 -0.000045534 -0.000892748 11 1 -0.001123474 -0.000895758 0.000699051 12 1 -0.000819541 0.000126678 -0.000493573 13 1 0.000536390 0.000748335 -0.001305959 14 1 -0.000854119 -0.000260259 -0.000366134 15 1 -0.000398222 -0.000432470 -0.000765309 16 1 -0.000927144 0.001301173 -0.000024518 ------------------------------------------------------------------- Cartesian Forces: Max 0.021834340 RMS 0.005736526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009792608 RMS 0.003770016 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 0.01582 0.01609 0.02008 0.02461 Eigenvalues --- 0.03916 0.04198 0.04947 0.05548 0.05854 Eigenvalues --- 0.06224 0.06270 0.06812 0.06990 0.07131 Eigenvalues --- 0.07870 0.07908 0.07911 0.07961 0.08877 Eigenvalues --- 0.08905 0.09168 0.14335 0.14937 0.14946 Eigenvalues --- 0.16231 0.18262 0.32352 0.34437 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34494 0.34598 0.38446 0.40358 0.41030 Eigenvalues --- 0.42511 0.565371000.000001000.000001000.00000 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 0.21984 0.21984 0.21755 0.21755 0.21755 D19 D37 D16 D38 D12 1 0.21755 0.21526 0.21526 0.20862 0.20862 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9031 Tangent TS vect // Eig F Eigenval 1 R1 0.05412 0.00046 0.00000 0.04198 2 R2 0.00408 0.00000 -0.01658 0.01582 3 R3 0.00300 0.00000 0.00000 0.01609 4 R4 -0.05412 -0.00046 0.00000 0.02008 5 R5 0.00000 0.00000 0.00685 0.02461 6 R6 0.57843 0.43768 0.00000 0.03916 7 R7 -0.00408 0.00000 0.00000 0.00605 8 R8 -0.00300 0.00000 0.00000 0.04947 9 R9 -0.05412 -0.00046 0.00000 0.05548 10 R10 -0.00300 0.00000 0.00000 0.05854 11 R11 -0.00408 0.00000 0.00000 0.06224 12 R12 0.05412 0.00046 -0.00617 0.06270 13 R13 0.00000 0.00000 0.00000 0.06812 14 R14 0.00300 0.00000 -0.00431 0.06990 15 R15 0.00408 0.00000 0.00000 0.07131 16 R16 -0.57843 -0.43768 0.00000 0.07870 17 A1 -0.03077 0.02128 0.00000 0.07908 18 A2 -0.01158 -0.04574 0.00000 0.07911 19 A3 -0.01852 -0.03637 0.00080 0.07961 20 A4 0.00000 0.00000 0.00000 0.08877 21 A5 -0.00905 0.01412 0.00000 0.08905 22 A6 0.00905 -0.01412 0.00142 0.09168 23 A7 -0.10919 -0.08447 0.00000 0.14335 24 A8 0.03077 -0.02128 0.00000 0.14937 25 A9 0.01158 0.04574 0.00000 0.14946 26 A10 -0.03877 -0.10616 -0.00887 0.16231 27 A11 -0.00286 0.04177 0.00000 0.18262 28 A12 0.01852 0.03637 0.00591 0.32352 29 A13 -0.10919 -0.08447 0.00000 0.34437 30 A14 -0.00286 0.04177 0.00000 0.34437 31 A15 -0.03877 -0.10616 0.00000 0.34437 32 A16 0.01158 0.04574 -0.00060 0.34439 33 A17 0.03077 -0.02128 0.00000 0.34441 34 A18 0.01852 0.03637 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00905 -0.01412 -0.00246 0.34494 37 A21 -0.00905 0.01412 0.00000 0.34598 38 A22 -0.01158 -0.04574 0.00000 0.38446 39 A23 -0.03077 0.02128 0.00000 0.40358 40 A24 -0.01852 -0.03637 0.00306 0.41030 41 A25 0.10919 0.08447 0.00000 0.42511 42 A26 0.03877 0.10616 0.02721 0.56537 43 A27 0.00286 -0.04177 0.000001000.00000 44 A28 0.10919 0.08447 0.000001000.00000 45 A29 0.00286 -0.04177 0.000001000.00000 46 A30 0.03877 0.10616 0.000001000.00000 47 D1 0.17019 0.23498 0.000001000.00000 48 D2 0.16835 0.23785 0.000001000.00000 49 D3 -0.00419 0.05623 0.000001000.00000 50 D4 -0.00603 0.05911 0.000001000.00000 51 D5 0.06109 0.04727 0.000001000.00000 52 D6 0.17019 0.23498 0.000001000.00000 53 D7 -0.00419 0.05623 0.000001000.00000 54 D8 0.05925 0.05014 0.000001000.00000 55 D9 0.16835 0.23785 0.000001000.00000 56 D10 -0.00603 0.05911 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00819 0.03979 0.000001000.00000 59 D13 0.00344 0.06696 0.000001000.00000 60 D14 -0.00344 -0.06696 0.000001000.00000 61 D15 -0.01163 -0.02717 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00819 -0.03979 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01163 0.02717 0.000001000.00000 66 D20 -0.06109 -0.04727 0.000001000.00000 67 D21 -0.05925 -0.05014 0.000001000.00000 68 D22 0.00419 -0.05623 0.000001000.00000 69 D23 0.00603 -0.05911 0.000001000.00000 70 D24 -0.17019 -0.23498 0.000001000.00000 71 D25 -0.16835 -0.23785 0.000001000.00000 72 D26 0.00419 -0.05623 0.000001000.00000 73 D27 -0.17019 -0.23498 0.000001000.00000 74 D28 0.00603 -0.05911 0.000001000.00000 75 D29 -0.16835 -0.23785 0.000001000.00000 76 D30 0.06109 0.04727 0.000001000.00000 77 D31 0.05925 0.05014 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00819 0.03979 0.000001000.00000 80 D34 0.00344 0.06696 0.000001000.00000 81 D35 -0.00344 -0.06696 0.000001000.00000 82 D36 -0.01163 -0.02717 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00819 -0.03979 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01163 0.02717 0.000001000.00000 87 D41 -0.06109 -0.04727 0.000001000.00000 88 D42 -0.05925 -0.05014 0.000001000.00000 RFO step: Lambda0=4.198181607D-02 Lambda=-1.32971101D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.06003851 RMS(Int)= 0.00217497 Iteration 2 RMS(Cart)= 0.00325395 RMS(Int)= 0.00043588 Iteration 3 RMS(Cart)= 0.00000934 RMS(Int)= 0.00043585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043585 ClnCor: largest displacement from symmetrization is 3.36D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60844 -0.00532 0.00000 0.00064 0.00064 2.60908 R2 2.02940 -0.00095 0.00000 -0.00147 -0.00147 2.02794 R3 2.03185 -0.00085 0.00000 -0.00151 -0.00151 2.03035 R4 2.60844 -0.00532 0.00000 0.00064 0.00064 2.60908 R5 2.03771 -0.00301 0.00000 0.00071 0.00071 2.03843 R6 4.25917 0.00393 0.00000 -0.17756 -0.17756 4.08160 R7 2.02940 -0.00095 0.00000 -0.00147 -0.00147 2.02794 R8 2.03185 -0.00085 0.00000 -0.00151 -0.00151 2.03035 R9 2.60844 -0.00532 0.00000 0.00064 0.00064 2.60908 R10 2.03185 -0.00085 0.00000 -0.00151 -0.00151 2.03035 R11 2.02940 -0.00095 0.00000 -0.00147 -0.00147 2.02794 R12 2.60844 -0.00532 0.00000 0.00064 0.00064 2.60908 R13 2.03771 -0.00301 0.00000 0.00071 0.00071 2.03843 R14 2.03185 -0.00085 0.00000 -0.00151 -0.00151 2.03035 R15 2.02940 -0.00095 0.00000 -0.00147 -0.00147 2.02794 R16 4.25917 0.00393 0.00000 -0.17756 -0.17756 4.08160 A1 2.11368 -0.00107 0.00000 -0.00562 -0.00674 2.10695 A2 2.08187 -0.00006 0.00000 -0.00425 -0.00349 2.07839 A3 2.01762 0.00063 0.00000 -0.00197 -0.00210 2.01552 A4 2.10221 0.00497 0.00000 -0.01130 -0.01184 2.09038 A5 2.06184 -0.00297 0.00000 -0.00233 -0.00268 2.05916 A6 2.06184 -0.00297 0.00000 -0.00233 -0.00268 2.05916 A7 1.68974 0.00472 0.00000 0.06282 0.06235 1.75209 A8 2.11368 -0.00107 0.00000 -0.00562 -0.00674 2.10695 A9 2.08187 -0.00006 0.00000 -0.00425 -0.00349 2.07839 A10 1.70797 0.00266 0.00000 0.01112 0.01110 1.71907 A11 1.66396 -0.00642 0.00000 -0.04729 -0.04704 1.61692 A12 2.01762 0.00063 0.00000 -0.00197 -0.00210 2.01552 A13 1.68974 0.00472 0.00000 0.06282 0.06235 1.75209 A14 1.66396 -0.00642 0.00000 -0.04729 -0.04704 1.61692 A15 1.70797 0.00266 0.00000 0.01112 0.01110 1.71907 A16 2.08187 -0.00006 0.00000 -0.00425 -0.00349 2.07839 A17 2.11368 -0.00107 0.00000 -0.00562 -0.00674 2.10695 A18 2.01762 0.00063 0.00000 -0.00197 -0.00210 2.01552 A19 2.10221 0.00497 0.00000 -0.01130 -0.01184 2.09038 A20 2.06184 -0.00297 0.00000 -0.00233 -0.00268 2.05916 A21 2.06184 -0.00297 0.00000 -0.00233 -0.00268 2.05916 A22 2.08187 -0.00006 0.00000 -0.00425 -0.00349 2.07839 A23 2.11368 -0.00107 0.00000 -0.00562 -0.00674 2.10695 A24 2.01762 0.00063 0.00000 -0.00197 -0.00210 2.01552 A25 1.68974 0.00472 0.00000 0.06282 0.06235 1.75209 A26 1.70797 0.00266 0.00000 0.01112 0.01110 1.71907 A27 1.66396 -0.00642 0.00000 -0.04729 -0.04704 1.61692 A28 1.68974 0.00472 0.00000 0.06282 0.06235 1.75209 A29 1.66396 -0.00642 0.00000 -0.04729 -0.04704 1.61692 A30 1.70797 0.00266 0.00000 0.01112 0.01110 1.71907 D1 -3.11691 -0.00383 0.00000 -0.05848 -0.05865 3.10763 D2 0.38835 -0.00020 0.00000 -0.00928 -0.00941 0.37895 D3 -0.38575 -0.00507 0.00000 -0.09204 -0.09202 -0.47777 D4 3.11951 -0.00145 0.00000 -0.04284 -0.04278 3.07673 D5 -1.36038 0.00979 0.00000 0.11108 0.11112 -1.24926 D6 3.11691 0.00383 0.00000 0.05848 0.05865 -3.10763 D7 0.38575 0.00507 0.00000 0.09204 0.09202 0.47777 D8 1.41755 0.00617 0.00000 0.06188 0.06188 1.47943 D9 -0.38835 0.00020 0.00000 0.00928 0.00941 -0.37895 D10 -3.11951 0.00145 0.00000 0.04284 0.04278 -3.07673 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10123 -0.00046 0.00000 -0.00228 -0.00318 2.09805 D13 -2.14327 -0.00065 0.00000 -0.01190 -0.01287 -2.15614 D14 2.14327 0.00065 0.00000 0.01190 0.01287 2.15614 D15 -2.03868 0.00019 0.00000 0.00962 0.00968 -2.02900 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10123 0.00046 0.00000 0.00228 0.00318 -2.09805 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03868 -0.00019 0.00000 -0.00962 -0.00968 2.02900 D20 1.36038 -0.00979 0.00000 -0.11108 -0.11112 1.24926 D21 -1.41755 -0.00617 0.00000 -0.06188 -0.06188 -1.47943 D22 -0.38575 -0.00507 0.00000 -0.09204 -0.09202 -0.47777 D23 3.11951 -0.00145 0.00000 -0.04284 -0.04278 3.07673 D24 -3.11691 -0.00383 0.00000 -0.05848 -0.05865 3.10763 D25 0.38835 -0.00020 0.00000 -0.00928 -0.00941 0.37895 D26 0.38575 0.00507 0.00000 0.09204 0.09202 0.47777 D27 3.11691 0.00383 0.00000 0.05848 0.05865 -3.10763 D28 -3.11951 0.00145 0.00000 0.04284 0.04278 -3.07673 D29 -0.38835 0.00020 0.00000 0.00928 0.00941 -0.37895 D30 1.36038 -0.00979 0.00000 -0.11108 -0.11112 1.24926 D31 -1.41755 -0.00617 0.00000 -0.06188 -0.06188 -1.47943 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10123 0.00046 0.00000 0.00228 0.00318 -2.09805 D34 2.14327 0.00065 0.00000 0.01190 0.01287 2.15614 D35 -2.14327 -0.00065 0.00000 -0.01190 -0.01287 -2.15614 D36 2.03868 -0.00019 0.00000 -0.00962 -0.00968 2.02900 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10123 -0.00046 0.00000 -0.00228 -0.00318 2.09805 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03868 0.00019 0.00000 0.00962 0.00968 -2.02900 D41 -1.36038 0.00979 0.00000 0.11108 0.11112 -1.24926 D42 1.41755 0.00617 0.00000 0.06188 0.06188 1.47943 Item Value Threshold Converged? Maximum Force 0.009793 0.000450 NO RMS Force 0.003770 0.000300 NO Maximum Displacement 0.187418 0.001800 NO RMS Displacement 0.059878 0.001200 NO Predicted change in Energy=-7.637130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676727 2.699131 -0.218127 2 6 0 -1.400660 1.525702 -0.145835 3 6 0 -0.878746 0.438534 0.526411 4 6 0 0.684372 -0.151921 -0.842224 5 6 0 0.522770 0.799142 -1.829952 6 6 0 0.886391 2.108676 -1.586761 7 1 0 -1.053912 3.543275 -0.762899 8 1 0 -2.143624 1.341757 -0.905928 9 1 0 -0.211857 0.612048 -2.597343 10 1 0 1.659807 2.311243 -0.869015 11 1 0 0.738671 2.866141 -2.332448 12 1 0 0.024985 2.928783 0.562402 13 1 0 -1.414396 -0.490532 0.565653 14 1 0 -0.182685 0.604967 1.327761 15 1 0 1.452137 -0.012573 -0.103656 16 1 0 0.378188 -1.167665 -1.003896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380668 0.000000 3 C 2.388608 1.380668 0.000000 4 C 3.220339 2.765273 2.159892 0.000000 5 C 2.765273 2.657767 2.765273 1.380668 0.000000 6 C 2.159892 2.765273 3.220339 2.388608 1.380668 7 H 1.073137 2.138131 3.366366 4.084409 3.339880 8 H 2.113604 1.078689 2.113604 3.198857 2.873658 9 H 3.198857 2.873658 3.198857 2.113604 1.078689 10 H 2.456318 3.241377 3.449421 2.649409 2.121957 11 H 2.549823 3.339880 4.084409 3.366366 2.138131 12 H 1.074413 2.121957 2.649409 3.449421 3.241377 13 H 3.366366 2.138131 1.073137 2.549823 3.339880 14 H 2.649409 2.121957 1.074413 2.456318 3.241377 15 H 3.449421 3.241377 2.456318 1.074413 2.121957 16 H 4.084409 3.339880 2.549823 1.073137 2.138131 6 7 8 9 10 6 C 0.000000 7 H 2.549823 0.000000 8 H 3.198857 2.460611 0.000000 9 H 2.113604 3.558979 2.669285 0.000000 10 H 1.074413 2.982186 3.925219 3.062271 0.000000 11 H 1.073137 2.476964 3.558979 2.460611 1.816050 12 H 2.456318 1.816050 3.062271 3.925219 2.258972 13 H 4.084409 4.262229 2.460611 3.558979 4.399879 14 H 3.449421 3.709925 3.062271 3.925219 3.336462 15 H 2.649409 4.399879 3.925219 3.062271 2.455407 16 H 3.366366 4.929700 3.558979 2.460611 3.709925 11 12 13 14 15 11 H 0.000000 12 H 2.982186 0.000000 13 H 4.929700 3.709925 0.000000 14 H 4.399879 2.455407 1.816050 0.000000 15 H 3.709925 3.336462 2.982186 2.258972 0.000000 16 H 4.262229 4.399879 2.476964 2.982186 1.816050 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 -1.194304 1.079946 -0.193745 2 6 0 0.000000 1.328883 0.452715 3 6 0 1.194304 1.079946 -0.193745 4 6 0 1.194304 -1.079946 -0.193745 5 6 0 0.000000 -1.328883 0.452715 6 6 0 -1.194304 -1.079946 -0.193745 7 1 0 -2.131114 1.238482 0.305129 8 1 0 0.000000 1.334642 1.531389 9 1 0 0.000000 -1.334642 1.531389 10 1 0 -1.227703 -1.129486 -1.266496 11 1 0 -2.131114 -1.238482 0.305129 12 1 0 -1.227703 1.129486 -1.266496 13 1 0 2.131114 1.238482 0.305129 14 1 0 1.227703 1.129486 -1.266496 15 1 0 1.227703 -1.129486 -1.266496 16 1 0 2.131114 -1.238482 0.305129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5475480 3.8413612 2.4517374 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 230.1421290760 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) (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) = -231.598009734 A.U. after 10 cycles Convg = 0.9185D-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 -0.001031781 -0.001746751 -0.006737551 2 6 0.001943188 0.003633460 0.011559324 3 6 -0.001092628 -0.002427626 -0.006513302 4 6 -0.006882414 -0.000240583 -0.001443882 5 6 0.011947155 -0.000145455 0.002800052 6 6 -0.006821568 0.000440293 -0.001668131 7 1 -0.000791844 0.000012446 0.000572909 8 1 -0.002607376 0.002145571 0.005807001 9 1 0.006298728 -0.001218636 -0.001991004 10 1 0.001514835 -0.000368945 -0.002089560 11 1 0.000567977 -0.000501215 -0.000617723 12 1 -0.002134382 0.001009516 0.001105621 13 1 -0.000752301 0.000454930 0.000427175 14 1 -0.002207163 0.000195095 0.001373854 15 1 0.001442054 -0.001183367 -0.001821326 16 1 0.000607520 -0.000058731 -0.000763457 ------------------------------------------------------------------- Cartesian Forces: Max 0.011947155 RMS 0.003595395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005992999 RMS 0.002431587 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 --- 0.00598 0.01502 0.01696 0.02037 0.02585 Eigenvalues --- 0.04084 0.04103 0.05156 0.05436 0.06011 Eigenvalues --- 0.06306 0.06427 0.06735 0.06747 0.06953 Eigenvalues --- 0.07990 0.08078 0.08120 0.08157 0.08571 Eigenvalues --- 0.09330 0.09526 0.14660 0.14681 0.15215 Eigenvalues --- 0.16303 0.18689 0.32196 0.34437 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34496 0.34598 0.38432 0.40364 0.41003 Eigenvalues --- 0.42359 0.560751000.000001000.000001000.00000 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 0.21875 0.21875 0.21615 0.21615 0.21615 D19 D37 D16 D38 D12 1 0.21615 0.21356 0.21356 0.20950 0.20950 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8494 Tangent TS vect // Eig F Eigenval 1 R1 0.05387 0.00045 0.00000 0.04103 2 R2 0.00409 0.00000 0.00000 0.01502 3 R3 0.00301 0.00000 -0.00870 0.01696 4 R4 -0.05387 -0.00045 0.00000 0.02037 5 R5 0.00000 0.00000 0.00417 0.02585 6 R6 0.57973 0.39265 0.00000 0.04084 7 R7 -0.00409 0.00000 0.00000 0.00598 8 R8 -0.00301 0.00000 0.00000 0.05156 9 R9 -0.05387 -0.00045 0.00000 0.05436 10 R10 -0.00301 0.00000 0.00000 0.06011 11 R11 -0.00409 0.00000 0.00000 0.06306 12 R12 0.05387 0.00045 0.00064 0.06427 13 R13 0.00000 0.00000 0.00000 0.06735 14 R14 0.00301 0.00000 0.00000 0.06747 15 R15 0.00409 0.00000 -0.00062 0.06953 16 R16 -0.57973 -0.39265 0.00000 0.07990 17 A1 -0.03598 0.03751 0.00000 0.08078 18 A2 -0.01164 -0.05635 0.00000 0.08120 19 A3 -0.01859 -0.04131 -0.00007 0.08157 20 A4 0.00000 0.00000 0.00000 0.08571 21 A5 -0.00828 0.01626 0.00000 0.09330 22 A6 0.00828 -0.01626 0.00186 0.09526 23 A7 -0.10916 -0.07647 0.00000 0.14660 24 A8 0.03598 -0.03751 0.00000 0.14681 25 A9 0.01164 0.05635 0.00000 0.15215 26 A10 -0.03968 -0.10787 -0.00418 0.16303 27 A11 -0.00264 0.05328 0.00000 0.18689 28 A12 0.01859 0.04131 0.00566 0.32196 29 A13 -0.10916 -0.07647 0.00000 0.34437 30 A14 -0.00264 0.05328 0.00000 0.34437 31 A15 -0.03968 -0.10787 0.00000 0.34437 32 A16 0.01164 0.05635 -0.00058 0.34439 33 A17 0.03598 -0.03751 0.00000 0.34441 34 A18 0.01859 0.04131 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00828 -0.01626 -0.00060 0.34496 37 A21 -0.00828 0.01626 0.00000 0.34598 38 A22 -0.01164 -0.05635 0.00000 0.38432 39 A23 -0.03598 0.03751 0.00000 0.40364 40 A24 -0.01859 -0.04131 0.00751 0.41003 41 A25 0.10916 0.07647 0.00000 0.42359 42 A26 0.03968 0.10787 0.01778 0.56075 43 A27 0.00264 -0.05328 0.000001000.00000 44 A28 0.10916 0.07647 0.000001000.00000 45 A29 0.00264 -0.05328 0.000001000.00000 46 A30 0.03968 0.10787 0.000001000.00000 47 D1 0.16884 0.23894 0.000001000.00000 48 D2 0.16691 0.24273 0.000001000.00000 49 D3 -0.00447 0.07489 0.000001000.00000 50 D4 -0.00640 0.07867 0.000001000.00000 51 D5 0.06007 0.04208 0.000001000.00000 52 D6 0.16884 0.23894 0.000001000.00000 53 D7 -0.00447 0.07489 0.000001000.00000 54 D8 0.05815 0.04587 0.000001000.00000 55 D9 0.16691 0.24273 0.000001000.00000 56 D10 -0.00640 0.07867 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00613 0.05848 0.000001000.00000 59 D13 0.00734 0.09716 0.000001000.00000 60 D14 -0.00734 -0.09716 0.000001000.00000 61 D15 -0.01347 -0.03868 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00613 -0.05848 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01347 0.03868 0.000001000.00000 66 D20 -0.06007 -0.04208 0.000001000.00000 67 D21 -0.05815 -0.04587 0.000001000.00000 68 D22 0.00447 -0.07489 0.000001000.00000 69 D23 0.00640 -0.07867 0.000001000.00000 70 D24 -0.16884 -0.23894 0.000001000.00000 71 D25 -0.16691 -0.24273 0.000001000.00000 72 D26 0.00447 -0.07489 0.000001000.00000 73 D27 -0.16884 -0.23894 0.000001000.00000 74 D28 0.00640 -0.07867 0.000001000.00000 75 D29 -0.16691 -0.24273 0.000001000.00000 76 D30 0.06007 0.04208 0.000001000.00000 77 D31 0.05815 0.04587 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00613 0.05848 0.000001000.00000 80 D34 0.00734 0.09716 0.000001000.00000 81 D35 -0.00734 -0.09716 0.000001000.00000 82 D36 -0.01347 -0.03868 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00613 -0.05848 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01347 0.03868 0.000001000.00000 87 D41 -0.06007 -0.04208 0.000001000.00000 88 D42 -0.05815 -0.04587 0.000001000.00000 RFO step: Lambda0=4.102592887D-02 Lambda=-4.96152091D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04133329 RMS(Int)= 0.00151482 Iteration 2 RMS(Cart)= 0.00213179 RMS(Int)= 0.00050674 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00050673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050673 ClnCor: largest displacement from symmetrization is 1.64D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60908 -0.00135 0.00000 0.00722 0.00722 2.61630 R2 2.02794 0.00000 0.00000 0.00065 0.00065 2.02858 R3 2.03035 -0.00038 0.00000 -0.00115 -0.00115 2.02919 R4 2.60908 -0.00135 0.00000 0.00722 0.00722 2.61630 R5 2.03843 -0.00266 0.00000 0.00050 0.00050 2.03893 R6 4.08160 0.00599 0.00000 -0.12542 -0.12542 3.95618 R7 2.02794 0.00000 0.00000 0.00065 0.00065 2.02858 R8 2.03035 -0.00038 0.00000 -0.00115 -0.00115 2.02919 R9 2.60908 -0.00135 0.00000 0.00722 0.00722 2.61630 R10 2.03035 -0.00038 0.00000 -0.00115 -0.00115 2.02919 R11 2.02794 0.00000 0.00000 0.00065 0.00065 2.02858 R12 2.60908 -0.00135 0.00000 0.00722 0.00722 2.61630 R13 2.03843 -0.00266 0.00000 0.00050 0.00050 2.03893 R14 2.03035 -0.00038 0.00000 -0.00115 -0.00115 2.02919 R15 2.02794 0.00000 0.00000 0.00065 0.00065 2.02858 R16 4.08160 0.00599 0.00000 -0.12542 -0.12542 3.95618 A1 2.10695 -0.00079 0.00000 -0.00930 -0.01079 2.09616 A2 2.07839 -0.00032 0.00000 -0.00978 -0.01041 2.06798 A3 2.01552 0.00002 0.00000 -0.01143 -0.01204 2.00348 A4 2.09038 0.00515 0.00000 -0.00174 -0.00222 2.08816 A5 2.05916 -0.00273 0.00000 -0.00310 -0.00302 2.05614 A6 2.05916 -0.00273 0.00000 -0.00310 -0.00302 2.05614 A7 1.75209 0.00186 0.00000 0.04737 0.04653 1.79862 A8 2.10695 -0.00079 0.00000 -0.00930 -0.01079 2.09616 A9 2.07839 -0.00032 0.00000 -0.00978 -0.01041 2.06798 A10 1.71907 0.00271 0.00000 0.02455 0.02492 1.74399 A11 1.61692 -0.00212 0.00000 -0.00272 -0.00230 1.61462 A12 2.01552 0.00002 0.00000 -0.01143 -0.01204 2.00348 A13 1.75209 0.00186 0.00000 0.04737 0.04653 1.79862 A14 1.61692 -0.00212 0.00000 -0.00272 -0.00230 1.61462 A15 1.71907 0.00271 0.00000 0.02455 0.02492 1.74399 A16 2.07839 -0.00032 0.00000 -0.00978 -0.01041 2.06798 A17 2.10695 -0.00079 0.00000 -0.00930 -0.01079 2.09616 A18 2.01552 0.00002 0.00000 -0.01143 -0.01204 2.00348 A19 2.09038 0.00515 0.00000 -0.00174 -0.00222 2.08816 A20 2.05916 -0.00273 0.00000 -0.00310 -0.00302 2.05614 A21 2.05916 -0.00273 0.00000 -0.00310 -0.00302 2.05614 A22 2.07839 -0.00032 0.00000 -0.00978 -0.01041 2.06798 A23 2.10695 -0.00079 0.00000 -0.00930 -0.01079 2.09616 A24 2.01552 0.00002 0.00000 -0.01143 -0.01204 2.00348 A25 1.75209 0.00186 0.00000 0.04737 0.04653 1.79862 A26 1.71907 0.00271 0.00000 0.02455 0.02492 1.74399 A27 1.61692 -0.00212 0.00000 -0.00272 -0.00230 1.61462 A28 1.75209 0.00186 0.00000 0.04737 0.04653 1.79862 A29 1.61692 -0.00212 0.00000 -0.00272 -0.00230 1.61462 A30 1.71907 0.00271 0.00000 0.02455 0.02492 1.74399 D1 3.10763 -0.00121 0.00000 -0.02985 -0.03041 3.07722 D2 0.37895 0.00029 0.00000 -0.00820 -0.00857 0.37038 D3 -0.47777 -0.00399 0.00000 -0.11047 -0.11024 -0.58801 D4 3.07673 -0.00249 0.00000 -0.08883 -0.08840 2.98833 D5 -1.24926 0.00547 0.00000 0.08831 0.08855 -1.16071 D6 -3.10763 0.00121 0.00000 0.02985 0.03041 -3.07722 D7 0.47777 0.00399 0.00000 0.11047 0.11024 0.58801 D8 1.47943 0.00397 0.00000 0.06666 0.06671 1.54614 D9 -0.37895 -0.00029 0.00000 0.00820 0.00857 -0.37038 D10 -3.07673 0.00249 0.00000 0.08883 0.08840 -2.98833 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09805 -0.00053 0.00000 -0.00313 -0.00337 2.09468 D13 -2.15614 -0.00058 0.00000 -0.01222 -0.01292 -2.16906 D14 2.15614 0.00058 0.00000 0.01222 0.01292 2.16906 D15 -2.02900 0.00004 0.00000 0.00909 0.00955 -2.01945 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09805 0.00053 0.00000 0.00313 0.00337 -2.09468 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02900 -0.00004 0.00000 -0.00909 -0.00955 2.01945 D20 1.24926 -0.00547 0.00000 -0.08831 -0.08855 1.16071 D21 -1.47943 -0.00397 0.00000 -0.06666 -0.06671 -1.54614 D22 -0.47777 -0.00399 0.00000 -0.11047 -0.11024 -0.58801 D23 3.07673 -0.00249 0.00000 -0.08883 -0.08840 2.98833 D24 3.10763 -0.00121 0.00000 -0.02985 -0.03041 3.07722 D25 0.37895 0.00029 0.00000 -0.00820 -0.00857 0.37038 D26 0.47777 0.00399 0.00000 0.11047 0.11024 0.58801 D27 -3.10763 0.00121 0.00000 0.02985 0.03041 -3.07722 D28 -3.07673 0.00249 0.00000 0.08883 0.08840 -2.98833 D29 -0.37895 -0.00029 0.00000 0.00820 0.00857 -0.37038 D30 1.24926 -0.00547 0.00000 -0.08831 -0.08855 1.16071 D31 -1.47943 -0.00397 0.00000 -0.06666 -0.06671 -1.54614 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09805 0.00053 0.00000 0.00313 0.00337 -2.09468 D34 2.15614 0.00058 0.00000 0.01222 0.01292 2.16906 D35 -2.15614 -0.00058 0.00000 -0.01222 -0.01292 -2.16906 D36 2.02900 -0.00004 0.00000 -0.00909 -0.00955 2.01945 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09805 -0.00053 0.00000 -0.00313 -0.00337 2.09468 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02900 0.00004 0.00000 0.00909 0.00955 -2.01945 D41 -1.24926 0.00547 0.00000 0.08831 0.08855 -1.16071 D42 1.47943 0.00397 0.00000 0.06666 0.06671 1.54614 Item Value Threshold Converged? Maximum Force 0.005993 0.000450 NO RMS Force 0.002432 0.000300 NO Maximum Displacement 0.186995 0.001800 NO RMS Displacement 0.041173 0.001200 NO Predicted change in Energy=-2.915757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656513 2.691449 -0.244098 2 6 0 -1.409895 1.537295 -0.113141 3 6 0 -0.858961 0.426054 0.502020 4 6 0 0.656124 -0.146256 -0.824558 5 6 0 0.557781 0.794021 -1.835999 6 6 0 0.858572 2.119138 -1.570675 7 1 0 -1.054639 3.537277 -0.771764 8 1 0 -2.211946 1.377196 -0.816863 9 1 0 -0.112904 0.584301 -2.654742 10 1 0 1.630694 2.336005 -0.856640 11 1 0 0.728202 2.863824 -2.332783 12 1 0 0.047515 2.934038 0.529560 13 1 0 -1.414619 -0.490900 0.554934 14 1 0 -0.163049 0.577825 1.305589 15 1 0 1.420130 -0.020207 -0.080611 16 1 0 0.368221 -1.164353 -1.006085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384488 0.000000 3 C 2.393677 1.384488 0.000000 4 C 3.180018 2.758422 2.093521 0.000000 5 C 2.758422 2.718905 2.758422 1.384488 0.000000 6 C 2.093521 2.758422 3.180018 2.393677 1.384488 7 H 1.073481 2.135397 3.367569 4.061762 3.355286 8 H 2.115347 1.078954 2.115347 3.247582 3.008342 9 H 3.247582 3.008342 3.247582 2.115347 1.078954 10 H 2.394340 3.230467 3.419393 2.666916 2.118491 11 H 2.511922 3.355286 4.061762 3.367569 2.135397 12 H 1.073802 2.118491 2.666916 3.419393 3.230467 13 H 3.367569 2.135397 1.073481 2.511922 3.355286 14 H 2.666916 2.118491 1.073802 2.394340 3.230467 15 H 3.419393 3.230467 2.394340 1.073802 2.118491 16 H 4.061762 3.355286 2.511922 1.073481 2.135397 6 7 8 9 10 6 C 0.000000 7 H 2.511922 0.000000 8 H 3.247582 2.450988 0.000000 9 H 2.115347 3.626643 2.900424 0.000000 10 H 1.073802 2.943004 3.960654 3.056432 0.000000 11 H 1.073481 2.463501 3.626643 2.450988 1.808890 12 H 2.394340 1.808890 3.056432 3.960654 2.187613 13 H 4.061762 4.256280 2.450988 3.626643 4.388378 14 H 3.419393 3.724068 3.056432 3.960654 3.314204 15 H 2.666916 4.388378 3.960654 3.056432 2.489638 16 H 3.367569 4.917800 3.626643 2.450988 3.724068 11 12 13 14 15 11 H 0.000000 12 H 2.943004 0.000000 13 H 4.917800 3.724068 0.000000 14 H 4.388378 2.489638 1.808890 0.000000 15 H 3.724068 3.314204 2.943004 2.187613 0.000000 16 H 4.256280 4.388378 2.463501 2.943004 1.808890 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 1.196838 1.046760 0.186340 2 6 0 0.000000 1.359453 -0.435439 3 6 0 -1.196838 1.046760 0.186340 4 6 0 -1.196838 -1.046760 0.186340 5 6 0 0.000000 -1.359453 -0.435439 6 6 0 1.196838 -1.046760 0.186340 7 1 0 2.128140 1.231750 -0.314476 8 1 0 0.000000 1.450212 -1.510568 9 1 0 0.000000 -1.450212 -1.510568 10 1 0 1.244819 -1.093806 1.258037 11 1 0 2.128140 -1.231750 -0.314476 12 1 0 1.244819 1.093806 1.258037 13 1 0 -2.128140 1.231750 -0.314476 14 1 0 -1.244819 1.093806 1.258037 15 1 0 -1.244819 -1.093806 1.258037 16 1 0 -2.128140 -1.231750 -0.314476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5591511 3.8960475 2.4606071 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 230.6504710435 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) = -231.601152472 A.U. after 12 cycles Convg = 0.2576D-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 -0.004480844 -0.000268729 -0.001409590 2 6 0.003299208 0.001099815 0.004234500 3 6 -0.004448041 0.000098338 -0.001530485 4 6 -0.001153557 -0.001146126 -0.004415068 5 6 0.004162213 0.000773822 0.003478870 6 6 -0.001186361 -0.001513192 -0.004294173 7 1 -0.000959954 0.000260538 0.000458638 8 1 -0.000444728 0.001310730 0.003859024 9 1 0.004079091 -0.000398105 -0.000101940 10 1 0.001437027 -0.000054084 -0.000881082 11 1 0.000569321 -0.000317132 -0.000880364 12 1 -0.000897735 0.000827853 0.001163188 13 1 -0.000963747 0.000218088 0.000472619 14 1 -0.000956091 0.000174851 0.001378257 15 1 0.001378671 -0.000707085 -0.000666013 16 1 0.000565527 -0.000359583 -0.000866383 ------------------------------------------------------------------- Cartesian Forces: Max 0.004480844 RMS 0.002033014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006806624 RMS 0.001664633 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 --- 0.00594 0.01415 0.01727 0.02045 0.02687 Eigenvalues --- 0.04009 0.04211 0.05280 0.05356 0.06115 Eigenvalues --- 0.06177 0.06421 0.06595 0.06744 0.07016 Eigenvalues --- 0.07932 0.08186 0.08234 0.08257 0.08564 Eigenvalues --- 0.09741 0.09828 0.14538 0.14579 0.15888 Eigenvalues --- 0.16382 0.19051 0.31977 0.34437 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34441 Eigenvalues --- 0.34499 0.34598 0.38438 0.40429 0.40775 Eigenvalues --- 0.42214 0.552451000.000001000.000001000.00000 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 0.21790 0.21790 0.21501 0.21501 0.21501 D36 D16 D37 D12 D38 1 0.21501 0.21211 0.21211 0.21004 0.21004 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05347 0.00326 0.00000 0.00594 2 R2 0.00409 0.00000 0.00000 0.01415 3 R3 0.00301 0.00000 -0.00300 0.01727 4 R4 -0.05347 -0.00326 0.00000 0.02045 5 R5 0.00000 0.00000 0.00100 0.02687 6 R6 0.58135 0.00000 0.00000 0.04009 7 R7 -0.00409 0.00000 0.00000 0.04211 8 R8 -0.00301 0.00000 0.00000 0.05280 9 R9 -0.05347 0.00326 0.00000 0.05356 10 R10 -0.00301 0.00000 0.00152 0.06115 11 R11 -0.00409 0.00000 0.00000 0.06177 12 R12 0.05347 -0.00326 0.00000 0.06421 13 R13 0.00000 0.00000 0.00000 0.06595 14 R14 0.00301 0.00000 0.00000 0.06744 15 R15 0.00409 0.00000 0.00175 0.07016 16 R16 -0.58135 0.00000 0.00000 0.07932 17 A1 -0.04250 -0.01155 0.00000 0.08186 18 A2 -0.01521 0.00963 0.00000 0.08234 19 A3 -0.02106 -0.00129 -0.00111 0.08257 20 A4 0.00000 0.00000 0.00000 0.08564 21 A5 -0.00732 0.00534 0.00000 0.09741 22 A6 0.00732 -0.00534 0.00163 0.09828 23 A7 -0.10931 -0.00971 0.00000 0.14538 24 A8 0.04250 0.01155 0.00000 0.14579 25 A9 0.01521 -0.00963 0.00000 0.15888 26 A10 -0.04119 -0.01013 -0.00186 0.16382 27 A11 -0.00247 0.01355 0.00000 0.19051 28 A12 0.02106 0.00129 0.00401 0.31977 29 A13 -0.10931 0.00971 0.00000 0.34437 30 A14 -0.00247 -0.01355 0.00000 0.34437 31 A15 -0.04119 0.01013 0.00000 0.34437 32 A16 0.01521 0.00963 0.00054 0.34440 33 A17 0.04250 -0.01155 0.00000 0.34441 34 A18 0.02106 -0.00129 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00732 0.00534 0.00076 0.34499 37 A21 -0.00732 -0.00534 0.00000 0.34598 38 A22 -0.01521 -0.00963 0.00000 0.38438 39 A23 -0.04250 0.01155 0.00000 0.40429 40 A24 -0.02106 0.00129 0.00589 0.40775 41 A25 0.10931 0.00971 0.00000 0.42214 42 A26 0.04119 0.01013 0.01302 0.55245 43 A27 0.00247 -0.01355 0.000001000.00000 44 A28 0.10931 -0.00971 0.000001000.00000 45 A29 0.00247 0.01355 0.000001000.00000 46 A30 0.04119 -0.01013 0.000001000.00000 47 D1 0.16660 -0.08419 0.000001000.00000 48 D2 0.16481 -0.08288 0.000001000.00000 49 D3 -0.00439 -0.09120 0.000001000.00000 50 D4 -0.00618 -0.08989 0.000001000.00000 51 D5 0.05829 -0.09830 0.000001000.00000 52 D6 0.16660 -0.08419 0.000001000.00000 53 D7 -0.00439 -0.09120 0.000001000.00000 54 D8 0.05650 -0.09700 0.000001000.00000 55 D9 0.16481 -0.08288 0.000001000.00000 56 D10 -0.00618 -0.08989 0.000001000.00000 57 D11 0.00000 0.20217 0.000001000.00000 58 D12 -0.00504 0.21004 0.000001000.00000 59 D13 0.01052 0.20714 0.000001000.00000 60 D14 -0.01052 0.20714 0.000001000.00000 61 D15 -0.01555 0.21501 0.000001000.00000 62 D16 0.00000 0.21211 0.000001000.00000 63 D17 0.00504 0.21004 0.000001000.00000 64 D18 0.00000 0.21790 0.000001000.00000 65 D19 0.01555 0.21501 0.000001000.00000 66 D20 -0.05829 -0.09830 0.000001000.00000 67 D21 -0.05650 -0.09700 0.000001000.00000 68 D22 0.00439 -0.09120 0.000001000.00000 69 D23 0.00618 -0.08989 0.000001000.00000 70 D24 -0.16660 -0.08419 0.000001000.00000 71 D25 -0.16481 -0.08288 0.000001000.00000 72 D26 0.00439 -0.09120 0.000001000.00000 73 D27 -0.16660 -0.08419 0.000001000.00000 74 D28 0.00618 -0.08989 0.000001000.00000 75 D29 -0.16481 -0.08288 0.000001000.00000 76 D30 0.05829 -0.09830 0.000001000.00000 77 D31 0.05650 -0.09700 0.000001000.00000 78 D32 0.00000 0.20217 0.000001000.00000 79 D33 -0.00504 0.21004 0.000001000.00000 80 D34 0.01052 0.20714 0.000001000.00000 81 D35 -0.01052 0.20714 0.000001000.00000 82 D36 -0.01555 0.21501 0.000001000.00000 83 D37 0.00000 0.21211 0.000001000.00000 84 D38 0.00504 0.21004 0.000001000.00000 85 D39 0.00000 0.21790 0.000001000.00000 86 D40 0.01555 0.21501 0.000001000.00000 87 D41 -0.05829 -0.09830 0.000001000.00000 88 D42 -0.05650 -0.09700 0.000001000.00000 RFO step: Lambda0=5.935037666D-03 Lambda=-1.11234683D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01675523 RMS(Int)= 0.00022871 Iteration 2 RMS(Cart)= 0.00025188 RMS(Int)= 0.00011340 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011340 ClnCor: largest displacement from symmetrization is 4.47D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61630 -0.00125 0.00000 0.00179 0.00205 2.61836 R2 2.02858 0.00034 0.00000 0.00133 0.00133 2.02992 R3 2.02919 0.00044 0.00000 0.00177 -0.00012 2.02907 R4 2.61630 -0.00125 0.00000 0.00183 0.00205 2.61836 R5 2.03893 -0.00238 0.00000 -0.00130 -0.00130 2.03763 R6 3.95618 0.00681 0.00000 -0.01511 -0.01539 3.94079 R7 2.02858 0.00034 0.00000 0.00133 0.00133 2.02992 R8 2.02919 0.00044 0.00000 0.00177 -0.00012 2.02907 R9 2.61630 -0.00125 0.00000 0.00179 0.00205 2.61836 R10 2.02919 0.00044 0.00000 0.00177 -0.00012 2.02907 R11 2.02858 0.00034 0.00000 0.00133 0.00133 2.02992 R12 2.61630 -0.00125 0.00000 0.00183 0.00205 2.61836 R13 2.03893 -0.00238 0.00000 -0.00130 -0.00130 2.03763 R14 2.02919 0.00044 0.00000 0.00177 -0.00012 2.02907 R15 2.02858 0.00034 0.00000 0.00133 0.00133 2.02992 R16 3.95618 0.00681 0.00000 -0.01511 -0.01539 3.94079 A1 2.09616 -0.00061 0.00000 -0.00820 -0.00836 2.08779 A2 2.06798 -0.00012 0.00000 -0.00410 -0.00325 2.06473 A3 2.00348 -0.00005 0.00000 -0.00690 -0.00891 1.99457 A4 2.08816 0.00416 0.00000 0.00427 0.00347 2.09164 A5 2.05614 -0.00204 0.00000 -0.00094 -0.00051 2.05562 A6 2.05614 -0.00204 0.00000 -0.00088 -0.00051 2.05562 A7 1.79862 0.00016 0.00000 0.01174 0.01160 1.81021 A8 2.09616 -0.00061 0.00000 -0.00833 -0.00836 2.08779 A9 2.06798 -0.00012 0.00000 -0.00399 -0.00325 2.06473 A10 1.74399 0.00190 0.00000 0.01242 0.01278 1.75677 A11 1.61462 -0.00050 0.00000 0.01416 0.01488 1.62950 A12 2.00348 -0.00005 0.00000 -0.00691 -0.00891 1.99457 A13 1.79862 0.00016 0.00000 0.01163 0.01160 1.81021 A14 1.61462 -0.00050 0.00000 0.01431 0.01488 1.62950 A15 1.74399 0.00190 0.00000 0.01231 0.01278 1.75677 A16 2.06798 -0.00012 0.00000 -0.00410 -0.00325 2.06473 A17 2.09616 -0.00061 0.00000 -0.00820 -0.00836 2.08779 A18 2.00348 -0.00005 0.00000 -0.00690 -0.00891 1.99457 A19 2.08816 0.00416 0.00000 0.00427 0.00347 2.09164 A20 2.05614 -0.00204 0.00000 -0.00094 -0.00051 2.05562 A21 2.05614 -0.00204 0.00000 -0.00088 -0.00051 2.05562 A22 2.06798 -0.00012 0.00000 -0.00399 -0.00325 2.06473 A23 2.09616 -0.00061 0.00000 -0.00833 -0.00836 2.08779 A24 2.00348 -0.00005 0.00000 -0.00691 -0.00891 1.99457 A25 1.79862 0.00016 0.00000 0.01163 0.01160 1.81021 A26 1.74399 0.00190 0.00000 0.01231 0.01278 1.75677 A27 1.61462 -0.00050 0.00000 0.01431 0.01488 1.62950 A28 1.79862 0.00016 0.00000 0.01174 0.01160 1.81021 A29 1.61462 -0.00050 0.00000 0.01416 0.01488 1.62950 A30 1.74399 0.00190 0.00000 0.01242 0.01278 1.75677 D1 3.07722 -0.00020 0.00000 -0.00499 -0.00483 3.07239 D2 0.37038 0.00013 0.00000 -0.01080 -0.01081 0.35957 D3 -0.58801 -0.00186 0.00000 -0.04718 -0.04842 -0.63643 D4 2.98833 -0.00153 0.00000 -0.05300 -0.05440 2.93393 D5 -1.16071 0.00240 0.00000 0.02577 0.02495 -1.13575 D6 -3.07722 0.00020 0.00000 0.00592 0.00483 -3.07239 D7 0.58801 0.00186 0.00000 0.04819 0.04842 0.63643 D8 1.54614 0.00207 0.00000 0.03157 0.03093 1.57707 D9 -0.37038 -0.00013 0.00000 0.01172 0.01081 -0.35957 D10 -2.98833 0.00153 0.00000 0.05399 0.05440 -2.93393 D11 0.00000 0.00000 0.00000 -0.00112 0.00000 0.00000 D12 2.09468 -0.00025 0.00000 0.00095 0.00342 2.09810 D13 -2.16906 -0.00015 0.00000 -0.00140 -0.00052 -2.16958 D14 2.16906 0.00015 0.00000 -0.00090 0.00052 2.16958 D15 -2.01945 -0.00009 0.00000 0.00117 0.00394 -2.01551 D16 0.00000 0.00000 0.00000 -0.00117 0.00000 0.00000 D17 -2.09468 0.00025 0.00000 -0.00327 -0.00342 -2.09810 D18 0.00000 0.00000 0.00000 -0.00121 0.00000 0.00000 D19 2.01945 0.00009 0.00000 -0.00355 -0.00394 2.01551 D20 1.16071 -0.00240 0.00000 -0.02468 -0.02495 1.13575 D21 -1.54614 -0.00207 0.00000 -0.03050 -0.03093 -1.57707 D22 -0.58801 -0.00186 0.00000 -0.04718 -0.04842 -0.63643 D23 2.98833 -0.00153 0.00000 -0.05300 -0.05440 2.93393 D24 3.07722 -0.00020 0.00000 -0.00499 -0.00483 3.07239 D25 0.37038 0.00013 0.00000 -0.01080 -0.01081 0.35957 D26 0.58801 0.00186 0.00000 0.04819 0.04842 0.63643 D27 -3.07722 0.00020 0.00000 0.00592 0.00483 -3.07239 D28 -2.98833 0.00153 0.00000 0.05399 0.05440 -2.93393 D29 -0.37038 -0.00013 0.00000 0.01172 0.01081 -0.35957 D30 1.16071 -0.00240 0.00000 -0.02468 -0.02495 1.13575 D31 -1.54614 -0.00207 0.00000 -0.03050 -0.03093 -1.57707 D32 0.00000 0.00000 0.00000 -0.00112 0.00000 0.00000 D33 -2.09468 0.00025 0.00000 -0.00327 -0.00342 -2.09810 D34 2.16906 0.00015 0.00000 -0.00090 0.00052 2.16958 D35 -2.16906 -0.00015 0.00000 -0.00140 -0.00052 -2.16958 D36 2.01945 0.00009 0.00000 -0.00355 -0.00394 2.01551 D37 0.00000 0.00000 0.00000 -0.00117 0.00000 0.00000 D38 2.09468 -0.00025 0.00000 0.00095 0.00342 2.09810 D39 0.00000 0.00000 0.00000 -0.00121 0.00000 0.00000 D40 -2.01945 -0.00009 0.00000 0.00117 0.00394 -2.01551 D41 -1.16071 0.00240 0.00000 0.02577 0.02495 -1.13575 D42 1.54614 0.00207 0.00000 0.03157 0.03093 1.57707 Item Value Threshold Converged? Maximum Force 0.006807 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.079916 0.001800 NO RMS Displacement 0.016859 0.001200 NO Predicted change in Energy=-5.683157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654074 2.692195 -0.248061 2 6 0 -1.412292 1.542066 -0.099304 3 6 0 -0.856886 0.422735 0.499395 4 6 0 0.652305 -0.147349 -0.822021 5 6 0 0.572474 0.792338 -1.837125 6 6 0 0.855116 2.122111 -1.569478 7 1 0 -1.066232 3.536108 -0.769419 8 1 0 -2.236278 1.392034 -0.778415 9 1 0 -0.070614 0.573973 -2.674626 10 1 0 1.638754 2.345207 -0.870154 11 1 0 0.730441 2.857430 -2.342549 12 1 0 0.038378 2.949735 0.531103 13 1 0 -1.425736 -0.486736 0.555523 14 1 0 -0.174487 0.567776 1.315612 15 1 0 1.425889 -0.036753 -0.085645 16 1 0 0.370937 -1.165414 -1.017608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385575 0.000000 3 C 2.397972 1.385575 0.000000 4 C 3.177902 2.763874 2.085376 0.000000 5 C 2.763874 2.742519 2.763874 1.385575 0.000000 6 C 2.085376 2.763874 3.177902 2.397972 1.385575 7 H 1.074187 2.131904 3.368502 4.064971 3.369515 8 H 2.115434 1.078265 2.115434 3.273455 3.060979 9 H 3.273455 3.060979 3.273455 2.115434 1.078265 10 H 2.400929 3.247788 3.435081 2.681088 2.117401 11 H 2.516160 3.369515 4.064971 3.368502 2.131904 12 H 1.073738 2.117401 2.681088 3.435081 3.247788 13 H 3.368502 2.131904 1.074187 2.516160 3.369515 14 H 2.681088 2.117401 1.073738 2.400929 3.247788 15 H 3.435081 3.247788 2.400929 1.073738 2.117401 16 H 4.064971 3.369515 2.516160 1.074187 2.131904 6 7 8 9 10 6 C 0.000000 7 H 2.516160 0.000000 8 H 3.273455 2.442569 0.000000 9 H 2.115434 3.659962 2.992481 0.000000 10 H 1.073738 2.957253 3.991595 3.052102 0.000000 11 H 1.074187 2.482614 3.659962 2.442569 1.804259 12 H 2.400929 1.804259 3.052102 3.991595 2.211375 13 H 4.064971 4.250645 2.442569 3.659962 4.409484 14 H 3.435081 3.735446 3.052102 3.991595 3.350325 15 H 2.681088 4.409484 3.991595 3.052102 2.516843 16 H 3.368502 4.922536 3.659962 2.442569 3.735446 11 12 13 14 15 11 H 0.000000 12 H 2.957253 0.000000 13 H 4.922536 3.735446 0.000000 14 H 4.409484 2.516843 1.804259 0.000000 15 H 3.735446 3.350325 2.957253 2.211375 0.000000 16 H 4.250645 4.409484 2.482614 2.957253 1.804259 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 1.198986 1.042688 0.183724 2 6 0 0.000000 1.371259 -0.428070 3 6 0 -1.198986 1.042688 0.183724 4 6 0 -1.198986 -1.042688 0.183724 5 6 0 0.000000 -1.371259 -0.428070 6 6 0 1.198986 -1.042688 0.183724 7 1 0 2.125323 1.241307 -0.322565 8 1 0 0.000000 1.496240 -1.499067 9 1 0 0.000000 -1.496240 -1.499067 10 1 0 1.258421 -1.105688 1.253963 11 1 0 2.125323 -1.241307 -0.322565 12 1 0 1.258421 1.105688 1.253963 13 1 0 -2.125323 1.241307 -0.322565 14 1 0 -1.258421 1.105688 1.253963 15 1 0 -1.258421 -1.105688 1.253963 16 1 0 -2.125323 -1.241307 -0.322565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572208 3.8795876 2.4466073 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 230.3473701322 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) (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) = -231.601844819 A.U. after 10 cycles Convg = 0.1641D-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 -0.005789618 0.001009063 0.000348369 2 6 0.003725141 0.000336624 0.002032835 3 6 -0.005849960 0.000333834 0.000570759 4 6 0.000933375 -0.002228514 -0.005368592 5 6 0.001820728 0.001056000 0.003700301 6 6 0.000993717 -0.001553285 -0.005590982 7 1 -0.000481068 -0.000002832 -0.000008200 8 1 0.000270033 0.000719623 0.002258219 9 1 0.002343064 -0.000063448 0.000443115 10 1 0.000198529 0.000269660 0.001017573 11 1 0.000014204 -0.000189917 -0.000441850 12 1 0.001030548 -0.000044629 0.000289074 13 1 -0.000474164 0.000074416 -0.000033642 14 1 0.001038191 0.000040893 0.000260907 15 1 0.000206171 0.000355181 0.000989406 16 1 0.000021107 -0.000112668 -0.000467292 ------------------------------------------------------------------- Cartesian Forces: Max 0.005849960 RMS 0.001998848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004512145 RMS 0.001217451 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00591 0.01391 0.01619 0.02035 0.02892 Eigenvalues --- 0.03989 0.04252 0.05325 0.05349 0.06040 Eigenvalues --- 0.06137 0.06480 0.06679 0.06801 0.07147 Eigenvalues --- 0.07915 0.08189 0.08233 0.08341 0.08564 Eigenvalues --- 0.09873 0.09949 0.14582 0.14624 0.16050 Eigenvalues --- 0.16389 0.19148 0.31778 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34444 Eigenvalues --- 0.34500 0.34598 0.38457 0.40470 0.40480 Eigenvalues --- 0.42177 0.542131000.000001000.000001000.00000 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 D40 1 0.21770 0.21770 0.21474 0.21474 0.21474 D15 D16 D37 D17 D33 1 0.21474 0.21178 0.21178 0.21024 0.21024 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05329 0.00318 0.00000 0.00591 2 R2 0.00409 0.00000 0.00000 0.01391 3 R3 0.00301 0.00000 -0.00161 0.01619 4 R4 -0.05329 -0.00318 0.00000 0.02035 5 R5 0.00000 0.00000 -0.00025 0.02892 6 R6 0.58207 0.00000 0.00000 0.03989 7 R7 -0.00409 0.00000 0.00000 0.04252 8 R8 -0.00301 0.00000 0.00000 0.05325 9 R9 -0.05329 0.00318 0.00000 0.05349 10 R10 -0.00301 0.00000 -0.00007 0.06040 11 R11 -0.00409 0.00000 0.00000 0.06137 12 R12 0.05329 -0.00318 0.00000 0.06480 13 R13 0.00000 0.00000 0.00000 0.06679 14 R14 0.00301 0.00000 0.00000 0.06801 15 R15 0.00409 0.00000 0.00070 0.07147 16 R16 -0.58207 0.00000 0.00000 0.07915 17 A1 -0.04510 -0.01126 0.00000 0.08189 18 A2 -0.01774 0.00925 0.00000 0.08233 19 A3 -0.02275 -0.00129 0.00057 0.08341 20 A4 0.00000 0.00000 0.00000 0.08564 21 A5 -0.00698 0.00526 0.00000 0.09873 22 A6 0.00698 -0.00526 0.00001 0.09949 23 A7 -0.10945 -0.00940 0.00000 0.14582 24 A8 0.04510 0.01126 0.00000 0.14624 25 A9 0.01774 -0.00925 0.00000 0.16050 26 A10 -0.04225 -0.00990 -0.00067 0.16389 27 A11 -0.00211 0.01337 0.00000 0.19148 28 A12 0.02275 0.00129 0.00350 0.31778 29 A13 -0.10945 0.00940 0.00000 0.34437 30 A14 -0.00211 -0.01337 0.00000 0.34437 31 A15 -0.04225 0.00990 0.00000 0.34437 32 A16 0.01774 0.00925 0.00000 0.34441 33 A17 0.04510 -0.01126 0.00000 0.34441 34 A18 0.02275 -0.00129 0.00000 0.34441 35 A19 0.00000 0.00000 0.00136 0.34444 36 A20 0.00698 0.00526 0.00101 0.34500 37 A21 -0.00698 -0.00526 0.00000 0.34598 38 A22 -0.01774 -0.00925 0.00000 0.38457 39 A23 -0.04510 0.01126 0.00000 0.40470 40 A24 -0.02275 0.00129 0.00449 0.40480 41 A25 0.10945 0.00940 0.00000 0.42177 42 A26 0.04225 0.00990 0.00955 0.54213 43 A27 0.00211 -0.01337 0.000001000.00000 44 A28 0.10945 -0.00940 0.000001000.00000 45 A29 0.00211 0.01337 0.000001000.00000 46 A30 0.04225 -0.00990 0.000001000.00000 47 D1 0.16539 -0.08452 0.000001000.00000 48 D2 0.16371 -0.08325 0.000001000.00000 49 D3 -0.00426 -0.09109 0.000001000.00000 50 D4 -0.00594 -0.08983 0.000001000.00000 51 D5 0.05749 -0.09807 0.000001000.00000 52 D6 0.16539 -0.08452 0.000001000.00000 53 D7 -0.00426 -0.09109 0.000001000.00000 54 D8 0.05580 -0.09680 0.000001000.00000 55 D9 0.16371 -0.08325 0.000001000.00000 56 D10 -0.00594 -0.08983 0.000001000.00000 57 D11 0.00000 0.20277 0.000001000.00000 58 D12 -0.00503 0.21024 0.000001000.00000 59 D13 0.01135 0.20728 0.000001000.00000 60 D14 -0.01135 0.20728 0.000001000.00000 61 D15 -0.01638 0.21474 0.000001000.00000 62 D16 0.00000 0.21178 0.000001000.00000 63 D17 0.00503 0.21024 0.000001000.00000 64 D18 0.00000 0.21770 0.000001000.00000 65 D19 0.01638 0.21474 0.000001000.00000 66 D20 -0.05749 -0.09807 0.000001000.00000 67 D21 -0.05580 -0.09680 0.000001000.00000 68 D22 0.00426 -0.09109 0.000001000.00000 69 D23 0.00594 -0.08983 0.000001000.00000 70 D24 -0.16539 -0.08452 0.000001000.00000 71 D25 -0.16371 -0.08325 0.000001000.00000 72 D26 0.00426 -0.09109 0.000001000.00000 73 D27 -0.16539 -0.08452 0.000001000.00000 74 D28 0.00594 -0.08983 0.000001000.00000 75 D29 -0.16371 -0.08325 0.000001000.00000 76 D30 0.05749 -0.09807 0.000001000.00000 77 D31 0.05580 -0.09680 0.000001000.00000 78 D32 0.00000 0.20277 0.000001000.00000 79 D33 -0.00503 0.21024 0.000001000.00000 80 D34 0.01135 0.20728 0.000001000.00000 81 D35 -0.01135 0.20728 0.000001000.00000 82 D36 -0.01638 0.21474 0.000001000.00000 83 D37 0.00000 0.21178 0.000001000.00000 84 D38 0.00503 0.21024 0.000001000.00000 85 D39 0.00000 0.21770 0.000001000.00000 86 D40 0.01638 0.21474 0.000001000.00000 87 D41 -0.05749 -0.09807 0.000001000.00000 88 D42 -0.05580 -0.09680 0.000001000.00000 RFO step: Lambda0=5.913088242D-03 Lambda=-4.35689416D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01311138 RMS(Int)= 0.00013681 Iteration 2 RMS(Cart)= 0.00013187 RMS(Int)= 0.00002927 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002927 ClnCor: largest displacement from symmetrization is 7.61D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61836 -0.00107 0.00000 0.00050 0.00007 2.61843 R2 2.02992 0.00019 0.00000 0.00094 0.00094 2.03086 R3 2.02907 0.00086 0.00000 0.00306 0.00627 2.03534 R4 2.61836 -0.00107 0.00000 0.00044 0.00007 2.61843 R5 2.03763 -0.00173 0.00000 -0.00193 -0.00193 2.03569 R6 3.94079 0.00451 0.00000 -0.00830 -0.00784 3.93295 R7 2.02992 0.00019 0.00000 0.00094 0.00094 2.03086 R8 2.02907 0.00086 0.00000 0.00306 0.00627 2.03534 R9 2.61836 -0.00107 0.00000 0.00050 0.00007 2.61843 R10 2.02907 0.00086 0.00000 0.00306 0.00627 2.03534 R11 2.02992 0.00019 0.00000 0.00094 0.00094 2.03086 R12 2.61836 -0.00107 0.00000 0.00044 0.00007 2.61843 R13 2.03763 -0.00173 0.00000 -0.00193 -0.00193 2.03569 R14 2.02907 0.00086 0.00000 0.00306 0.00627 2.03534 R15 2.02992 0.00019 0.00000 0.00094 0.00094 2.03086 R16 3.94079 0.00451 0.00000 -0.00830 -0.00784 3.93295 A1 2.08779 -0.00030 0.00000 -0.00309 -0.00320 2.08459 A2 2.06473 0.00021 0.00000 0.00075 -0.00112 2.06361 A3 1.99457 0.00018 0.00000 -0.00076 0.00216 1.99673 A4 2.09164 0.00361 0.00000 0.01051 0.01162 2.10325 A5 2.05562 -0.00175 0.00000 -0.00249 -0.00319 2.05243 A6 2.05562 -0.00175 0.00000 -0.00259 -0.00319 2.05243 A7 1.81021 -0.00009 0.00000 0.00510 0.00505 1.81526 A8 2.08779 -0.00030 0.00000 -0.00288 -0.00320 2.08459 A9 2.06473 0.00021 0.00000 0.00057 -0.00112 2.06361 A10 1.75677 0.00124 0.00000 0.00603 0.00567 1.76243 A11 1.62950 -0.00135 0.00000 -0.00587 -0.00698 1.62253 A12 1.99457 0.00018 0.00000 -0.00073 0.00216 1.99673 A13 1.81021 -0.00009 0.00000 0.00528 0.00505 1.81526 A14 1.62950 -0.00135 0.00000 -0.00612 -0.00698 1.62253 A15 1.75677 0.00124 0.00000 0.00621 0.00567 1.76243 A16 2.06473 0.00021 0.00000 0.00075 -0.00112 2.06361 A17 2.08779 -0.00030 0.00000 -0.00309 -0.00320 2.08459 A18 1.99457 0.00018 0.00000 -0.00076 0.00216 1.99673 A19 2.09164 0.00361 0.00000 0.01051 0.01162 2.10325 A20 2.05562 -0.00175 0.00000 -0.00249 -0.00319 2.05243 A21 2.05562 -0.00175 0.00000 -0.00259 -0.00319 2.05243 A22 2.06473 0.00021 0.00000 0.00057 -0.00112 2.06361 A23 2.08779 -0.00030 0.00000 -0.00288 -0.00320 2.08459 A24 1.99457 0.00018 0.00000 -0.00073 0.00216 1.99673 A25 1.81021 -0.00009 0.00000 0.00528 0.00505 1.81526 A26 1.75677 0.00124 0.00000 0.00621 0.00567 1.76243 A27 1.62950 -0.00135 0.00000 -0.00612 -0.00698 1.62253 A28 1.81021 -0.00009 0.00000 0.00510 0.00505 1.81526 A29 1.62950 -0.00135 0.00000 -0.00587 -0.00698 1.62253 A30 1.75677 0.00124 0.00000 0.00603 0.00567 1.76243 D1 3.07239 -0.00041 0.00000 -0.00705 -0.00762 3.06477 D2 0.35957 -0.00025 0.00000 -0.02009 -0.02027 0.33931 D3 -0.63643 -0.00016 0.00000 -0.01317 -0.01099 -0.64743 D4 2.93393 -0.00001 0.00000 -0.02621 -0.02364 2.91029 D5 -1.13575 0.00175 0.00000 0.01518 0.01669 -1.11907 D6 -3.07239 0.00041 0.00000 0.00546 0.00762 -3.06477 D7 0.63643 0.00016 0.00000 0.01145 0.01099 0.64743 D8 1.57707 0.00159 0.00000 0.02824 0.02933 1.60640 D9 -0.35957 0.00025 0.00000 0.01853 0.02027 -0.33931 D10 -2.93393 0.00001 0.00000 0.02452 0.02364 -2.91029 D11 0.00000 0.00000 0.00000 0.00191 0.00000 0.00000 D12 2.09810 -0.00022 0.00000 0.00186 -0.00234 2.09575 D13 -2.16958 -0.00016 0.00000 0.00060 -0.00092 -2.17050 D14 2.16958 0.00016 0.00000 0.00330 0.00092 2.17050 D15 -2.01551 -0.00006 0.00000 0.00326 -0.00143 -2.01694 D16 0.00000 0.00000 0.00000 0.00199 0.00000 0.00000 D17 -2.09810 0.00022 0.00000 0.00209 0.00234 -2.09575 D18 0.00000 0.00000 0.00000 0.00205 0.00000 0.00000 D19 2.01551 0.00006 0.00000 0.00078 0.00143 2.01694 D20 1.13575 -0.00175 0.00000 -0.01702 -0.01669 1.11907 D21 -1.57707 -0.00159 0.00000 -0.03006 -0.02933 -1.60640 D22 -0.63643 -0.00016 0.00000 -0.01317 -0.01099 -0.64743 D23 2.93393 -0.00001 0.00000 -0.02621 -0.02364 2.91029 D24 3.07239 -0.00041 0.00000 -0.00705 -0.00762 3.06477 D25 0.35957 -0.00025 0.00000 -0.02009 -0.02027 0.33931 D26 0.63643 0.00016 0.00000 0.01145 0.01099 0.64743 D27 -3.07239 0.00041 0.00000 0.00546 0.00762 -3.06477 D28 -2.93393 0.00001 0.00000 0.02452 0.02364 -2.91029 D29 -0.35957 0.00025 0.00000 0.01853 0.02027 -0.33931 D30 1.13575 -0.00175 0.00000 -0.01702 -0.01669 1.11907 D31 -1.57707 -0.00159 0.00000 -0.03006 -0.02933 -1.60640 D32 0.00000 0.00000 0.00000 0.00191 0.00000 0.00000 D33 -2.09810 0.00022 0.00000 0.00209 0.00234 -2.09575 D34 2.16958 0.00016 0.00000 0.00330 0.00092 2.17050 D35 -2.16958 -0.00016 0.00000 0.00060 -0.00092 -2.17050 D36 2.01551 0.00006 0.00000 0.00078 0.00143 2.01694 D37 0.00000 0.00000 0.00000 0.00199 0.00000 0.00000 D38 2.09810 -0.00022 0.00000 0.00186 -0.00234 2.09575 D39 0.00000 0.00000 0.00000 0.00205 0.00000 0.00000 D40 -2.01551 -0.00006 0.00000 0.00326 -0.00143 -2.01694 D41 -1.13575 0.00175 0.00000 0.01518 0.01669 -1.11907 D42 1.57707 0.00159 0.00000 0.02824 0.02933 1.60640 Item Value Threshold Converged? Maximum Force 0.004512 0.000450 NO RMS Force 0.001217 0.000300 NO Maximum Displacement 0.063222 0.001800 NO RMS Displacement 0.013187 0.001200 NO Predicted change in Energy=-2.071004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654276 2.694944 -0.252751 2 6 0 -1.409770 1.544849 -0.090170 3 6 0 -0.857772 0.417825 0.497228 4 6 0 0.648416 -0.151125 -0.821560 5 6 0 0.581833 0.792538 -1.833978 6 6 0 0.851912 2.125994 -1.571539 7 1 0 -1.076190 3.534787 -0.773910 8 1 0 -2.251302 1.403505 -0.747664 9 1 0 -0.037159 0.567130 -2.686324 10 1 0 1.633148 2.358708 -0.867577 11 1 0 0.726272 2.853922 -2.352108 12 1 0 0.046350 2.958108 0.521791 13 1 0 -1.435576 -0.486745 0.550599 14 1 0 -0.168461 0.554380 1.313469 15 1 0 1.418337 -0.045020 -0.075899 16 1 0 0.366885 -1.167610 -1.027599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385613 0.000000 3 C 2.406065 1.385613 0.000000 4 C 3.181298 2.765392 2.081228 0.000000 5 C 2.765392 2.751967 2.765392 1.385613 0.000000 6 C 2.081228 2.765392 3.181298 2.406065 1.385613 7 H 1.074687 2.130405 3.373269 4.069703 3.375309 8 H 2.112640 1.077243 2.112640 3.291003 3.095159 9 H 3.291003 3.095159 3.291003 2.112640 1.077243 10 H 2.392358 3.244392 3.440117 2.696493 2.119453 11 H 2.517635 3.375309 4.069703 3.373269 2.130405 12 H 1.077055 2.119453 2.696493 3.440117 3.244392 13 H 3.373269 2.130405 1.074687 2.517635 3.375309 14 H 2.696493 2.119453 1.077055 2.392358 3.244392 15 H 3.440117 3.244392 2.392358 1.077055 2.119453 16 H 4.069703 3.375309 2.517635 1.074687 2.130405 6 7 8 9 10 6 C 0.000000 7 H 2.517635 0.000000 8 H 3.291003 2.433915 0.000000 9 H 2.112640 3.680203 3.059470 0.000000 10 H 1.077055 2.955071 4.001968 3.050822 0.000000 11 H 1.074687 2.490613 3.680203 2.433915 1.808727 12 H 2.392358 1.808727 3.050822 4.001968 2.192613 13 H 4.069703 4.249259 2.433915 3.680203 4.418698 14 H 3.440117 3.750193 3.050822 4.001968 3.355348 15 H 2.696493 4.418698 4.001968 3.050822 2.539843 16 H 3.373269 4.925378 3.680203 2.433915 3.750193 11 12 13 14 15 11 H 0.000000 12 H 2.955071 0.000000 13 H 4.925378 3.750193 0.000000 14 H 4.418698 2.539843 1.808727 0.000000 15 H 3.750193 3.355348 2.955071 2.192613 0.000000 16 H 4.249259 4.418698 2.490613 2.955071 1.808727 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 1.203033 1.040614 0.180311 2 6 0 0.000000 1.375983 -0.419824 3 6 0 -1.203033 1.040614 0.180311 4 6 0 -1.203033 -1.040614 0.180311 5 6 0 0.000000 -1.375983 -0.419824 6 6 0 1.203033 -1.040614 0.180311 7 1 0 2.124629 1.245307 -0.333219 8 1 0 0.000000 1.529735 -1.486038 9 1 0 0.000000 -1.529735 -1.486038 10 1 0 1.269922 -1.096307 1.253843 11 1 0 2.124629 -1.245307 -0.333219 12 1 0 1.269922 1.096307 1.253843 13 1 0 -2.124629 1.245307 -0.333219 14 1 0 -1.269922 1.096307 1.253843 15 1 0 -1.269922 -1.096307 1.253843 16 1 0 -2.124629 -1.245307 -0.333219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5451983 3.8799867 2.4367325 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 230.1633865578 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) = -231.602145184 A.U. after 9 cycles Convg = 0.8469D-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 -0.003718753 0.000858192 0.003198748 2 6 0.001971957 0.000289025 0.001412612 3 6 -0.003634282 0.001803426 0.002887431 4 6 0.003534403 -0.000904485 -0.003389324 5 6 0.001316307 0.000536691 0.001986686 6 6 0.003449931 -0.001849718 -0.003078007 7 1 -0.000158235 -0.000131407 0.000422435 8 1 0.000246911 0.000262159 0.000862974 9 1 0.000883491 0.000021696 0.000305597 10 1 -0.001518753 -0.000038720 -0.000846756 11 1 0.000342959 -0.000320729 -0.000016401 12 1 -0.000719808 -0.000340515 -0.001546296 13 1 -0.000112662 0.000378559 0.000254475 14 1 -0.000736527 -0.000527603 -0.001484678 15 1 -0.001535472 -0.000225808 -0.000785138 16 1 0.000388533 0.000189237 -0.000184360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718753 RMS 0.001619272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004740488 RMS 0.000970169 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 0.01380 0.01539 0.02020 0.03246 Eigenvalues --- 0.03981 0.04214 0.05327 0.05340 0.06053 Eigenvalues --- 0.06152 0.06476 0.06711 0.06795 0.07145 Eigenvalues --- 0.07898 0.08206 0.08262 0.08386 0.08616 Eigenvalues --- 0.09919 0.10034 0.14681 0.14721 0.16113 Eigenvalues --- 0.16555 0.19262 0.31293 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34464 Eigenvalues --- 0.34598 0.34707 0.38466 0.40076 0.40522 Eigenvalues --- 0.42166 0.522131000.000001000.000001000.00000 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 0.21759 0.21759 0.21458 0.21458 0.21458 D40 D16 D37 D12 D38 1 0.21458 0.21158 0.21158 0.21027 0.21027 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 0.00310 0.00000 0.00591 2 R2 0.00409 0.00000 0.00000 0.01380 3 R3 0.00301 0.00000 0.00190 0.01539 4 R4 -0.05314 -0.00310 0.00000 0.02020 5 R5 0.00000 0.00000 -0.00055 0.03246 6 R6 0.58279 0.00000 0.00000 0.03981 7 R7 -0.00409 0.00000 0.00000 0.04214 8 R8 -0.00301 0.00000 0.00000 0.05327 9 R9 -0.05314 0.00310 0.00000 0.05340 10 R10 -0.00301 0.00000 0.00040 0.06053 11 R11 -0.00409 0.00000 0.00000 0.06152 12 R12 0.05314 -0.00310 0.00000 0.06476 13 R13 0.00000 0.00000 0.00000 0.06711 14 R14 0.00301 0.00000 0.00000 0.06795 15 R15 0.00409 0.00000 -0.00051 0.07145 16 R16 -0.58279 0.00000 0.00000 0.07898 17 A1 -0.04593 -0.01108 0.00000 0.08206 18 A2 -0.01762 0.00924 0.00000 0.08262 19 A3 -0.02282 -0.00125 0.00049 0.08386 20 A4 0.00000 0.00000 0.00000 0.08616 21 A5 -0.00669 0.00506 0.00000 0.09919 22 A6 0.00669 -0.00506 0.00088 0.10034 23 A7 -0.10963 -0.00905 0.00000 0.14681 24 A8 0.04593 0.01108 0.00000 0.14721 25 A9 0.01762 -0.00924 0.00000 0.16113 26 A10 -0.04297 -0.00988 -0.00240 0.16555 27 A11 -0.00159 0.01333 0.00000 0.19262 28 A12 0.02282 0.00125 0.00259 0.31293 29 A13 -0.10963 0.00905 0.00000 0.34437 30 A14 -0.00159 -0.01333 0.00000 0.34437 31 A15 -0.04297 0.00988 0.00000 0.34437 32 A16 0.01762 0.00924 0.00000 0.34441 33 A17 0.04593 -0.01108 0.00000 0.34441 34 A18 0.02282 -0.00125 0.00000 0.34441 35 A19 0.00000 0.00000 0.00074 0.34464 36 A20 0.00669 0.00506 0.00000 0.34598 37 A21 -0.00669 -0.00506 -0.00315 0.34707 38 A22 -0.01762 -0.00924 0.00000 0.38466 39 A23 -0.04593 0.01108 -0.00234 0.40076 40 A24 -0.02282 0.00125 0.00000 0.40522 41 A25 0.10963 0.00905 0.00000 0.42166 42 A26 0.04297 0.00988 -0.00700 0.52213 43 A27 0.00159 -0.01333 0.000001000.00000 44 A28 0.10963 -0.00905 0.000001000.00000 45 A29 0.00159 0.01333 0.000001000.00000 46 A30 0.04297 -0.00988 0.000001000.00000 47 D1 0.16476 -0.08480 0.000001000.00000 48 D2 0.16321 -0.08363 0.000001000.00000 49 D3 -0.00460 -0.09094 0.000001000.00000 50 D4 -0.00615 -0.08977 0.000001000.00000 51 D5 0.05637 -0.09808 0.000001000.00000 52 D6 0.16476 -0.08480 0.000001000.00000 53 D7 -0.00460 -0.09094 0.000001000.00000 54 D8 0.05482 -0.09691 0.000001000.00000 55 D9 0.16321 -0.08363 0.000001000.00000 56 D10 -0.00615 -0.08977 0.000001000.00000 57 D11 0.00000 0.20296 0.000001000.00000 58 D12 -0.00439 0.21027 0.000001000.00000 59 D13 0.01228 0.20727 0.000001000.00000 60 D14 -0.01228 0.20727 0.000001000.00000 61 D15 -0.01666 0.21458 0.000001000.00000 62 D16 0.00000 0.21158 0.000001000.00000 63 D17 0.00439 0.21027 0.000001000.00000 64 D18 0.00000 0.21759 0.000001000.00000 65 D19 0.01666 0.21458 0.000001000.00000 66 D20 -0.05637 -0.09808 0.000001000.00000 67 D21 -0.05482 -0.09691 0.000001000.00000 68 D22 0.00460 -0.09094 0.000001000.00000 69 D23 0.00615 -0.08977 0.000001000.00000 70 D24 -0.16476 -0.08480 0.000001000.00000 71 D25 -0.16321 -0.08363 0.000001000.00000 72 D26 0.00460 -0.09094 0.000001000.00000 73 D27 -0.16476 -0.08480 0.000001000.00000 74 D28 0.00615 -0.08977 0.000001000.00000 75 D29 -0.16321 -0.08363 0.000001000.00000 76 D30 0.05637 -0.09808 0.000001000.00000 77 D31 0.05482 -0.09691 0.000001000.00000 78 D32 0.00000 0.20296 0.000001000.00000 79 D33 -0.00439 0.21027 0.000001000.00000 80 D34 0.01228 0.20727 0.000001000.00000 81 D35 -0.01228 0.20727 0.000001000.00000 82 D36 -0.01666 0.21458 0.000001000.00000 83 D37 0.00000 0.21158 0.000001000.00000 84 D38 0.00439 0.21027 0.000001000.00000 85 D39 0.00000 0.21759 0.000001000.00000 86 D40 0.01666 0.21458 0.000001000.00000 87 D41 -0.05637 -0.09808 0.000001000.00000 88 D42 -0.05482 -0.09691 0.000001000.00000 RFO step: Lambda0=5.907019042D-03 Lambda=-4.47644503D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01536201 RMS(Int)= 0.00015946 Iteration 2 RMS(Cart)= 0.00014631 RMS(Int)= 0.00002398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002398 ClnCor: largest displacement from symmetrization is 1.13D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61843 -0.00128 0.00000 -0.00223 -0.00161 2.61682 R2 2.03086 -0.00025 0.00000 -0.00118 -0.00118 2.02969 R3 2.03534 -0.00166 0.00000 -0.00566 -0.01044 2.02490 R4 2.61843 -0.00128 0.00000 -0.00215 -0.00161 2.61682 R5 2.03569 -0.00075 0.00000 0.00162 0.00162 2.03731 R6 3.93295 0.00474 0.00000 0.02601 0.02532 3.95827 R7 2.03086 -0.00025 0.00000 -0.00118 -0.00118 2.02969 R8 2.03534 -0.00166 0.00000 -0.00566 -0.01044 2.02490 R9 2.61843 -0.00128 0.00000 -0.00223 -0.00161 2.61682 R10 2.03534 -0.00166 0.00000 -0.00566 -0.01044 2.02490 R11 2.03086 -0.00025 0.00000 -0.00118 -0.00118 2.02969 R12 2.61843 -0.00128 0.00000 -0.00215 -0.00161 2.61682 R13 2.03569 -0.00075 0.00000 0.00162 0.00162 2.03731 R14 2.03534 -0.00166 0.00000 -0.00566 -0.01044 2.02490 R15 2.03086 -0.00025 0.00000 -0.00118 -0.00118 2.02969 R16 3.93295 0.00474 0.00000 0.02601 0.02532 3.95827 A1 2.08459 -0.00022 0.00000 -0.00370 -0.00358 2.08102 A2 2.06361 0.00027 0.00000 0.00345 0.00628 2.06989 A3 1.99673 -0.00003 0.00000 -0.00174 -0.00612 1.99061 A4 2.10325 0.00150 0.00000 0.00197 0.00010 2.10336 A5 2.05243 -0.00074 0.00000 0.00334 0.00427 2.05671 A6 2.05243 -0.00074 0.00000 0.00348 0.00427 2.05671 A7 1.81526 0.00006 0.00000 0.00433 0.00427 1.81954 A8 2.08459 -0.00022 0.00000 -0.00401 -0.00358 2.08102 A9 2.06361 0.00027 0.00000 0.00371 0.00628 2.06989 A10 1.76243 0.00075 0.00000 0.00264 0.00326 1.76570 A11 1.62253 -0.00086 0.00000 -0.00324 -0.00157 1.62096 A12 1.99673 -0.00003 0.00000 -0.00178 -0.00612 1.99061 A13 1.81526 0.00006 0.00000 0.00408 0.00427 1.81954 A14 1.62253 -0.00086 0.00000 -0.00287 -0.00157 1.62096 A15 1.76243 0.00075 0.00000 0.00236 0.00326 1.76570 A16 2.06361 0.00027 0.00000 0.00345 0.00628 2.06989 A17 2.08459 -0.00022 0.00000 -0.00370 -0.00358 2.08102 A18 1.99673 -0.00003 0.00000 -0.00174 -0.00612 1.99061 A19 2.10325 0.00150 0.00000 0.00197 0.00010 2.10336 A20 2.05243 -0.00074 0.00000 0.00334 0.00427 2.05671 A21 2.05243 -0.00074 0.00000 0.00348 0.00427 2.05671 A22 2.06361 0.00027 0.00000 0.00371 0.00628 2.06989 A23 2.08459 -0.00022 0.00000 -0.00401 -0.00358 2.08102 A24 1.99673 -0.00003 0.00000 -0.00178 -0.00612 1.99061 A25 1.81526 0.00006 0.00000 0.00408 0.00427 1.81954 A26 1.76243 0.00075 0.00000 0.00236 0.00326 1.76570 A27 1.62253 -0.00086 0.00000 -0.00287 -0.00157 1.62096 A28 1.81526 0.00006 0.00000 0.00433 0.00427 1.81954 A29 1.62253 -0.00086 0.00000 -0.00324 -0.00157 1.62096 A30 1.76243 0.00075 0.00000 0.00264 0.00326 1.76570 D1 3.06477 -0.00009 0.00000 -0.00441 -0.00360 3.06118 D2 0.33931 0.00007 0.00000 -0.02837 -0.02817 0.31114 D3 -0.64743 -0.00007 0.00000 -0.00867 -0.01191 -0.65934 D4 2.91029 0.00009 0.00000 -0.03264 -0.03648 2.87382 D5 -1.11907 0.00096 0.00000 0.01117 0.00892 -1.11015 D6 -3.06477 0.00009 0.00000 0.00679 0.00360 -3.06118 D7 0.64743 0.00007 0.00000 0.01123 0.01191 0.65934 D8 1.60640 0.00080 0.00000 0.03510 0.03349 1.63989 D9 -0.33931 -0.00007 0.00000 0.03072 0.02817 -0.31114 D10 -2.91029 -0.00009 0.00000 0.03516 0.03648 -2.87382 D11 0.00000 0.00000 0.00000 -0.00285 0.00000 0.00000 D12 2.09575 0.00002 0.00000 0.00070 0.00698 2.10274 D13 -2.17050 -0.00010 0.00000 -0.00143 0.00079 -2.16971 D14 2.17050 0.00010 0.00000 -0.00439 -0.00079 2.16971 D15 -2.01694 0.00012 0.00000 -0.00084 0.00620 -2.01074 D16 0.00000 0.00000 0.00000 -0.00297 0.00000 0.00000 D17 -2.09575 -0.00002 0.00000 -0.00660 -0.00698 -2.10274 D18 0.00000 0.00000 0.00000 -0.00305 0.00000 0.00000 D19 2.01694 -0.00012 0.00000 -0.00518 -0.00620 2.01074 D20 1.11907 -0.00096 0.00000 -0.00841 -0.00892 1.11015 D21 -1.60640 -0.00080 0.00000 -0.03238 -0.03349 -1.63989 D22 -0.64743 -0.00007 0.00000 -0.00867 -0.01191 -0.65934 D23 2.91029 0.00009 0.00000 -0.03264 -0.03648 2.87382 D24 3.06477 -0.00009 0.00000 -0.00441 -0.00360 3.06118 D25 0.33931 0.00007 0.00000 -0.02837 -0.02817 0.31114 D26 0.64743 0.00007 0.00000 0.01123 0.01191 0.65934 D27 -3.06477 0.00009 0.00000 0.00679 0.00360 -3.06118 D28 -2.91029 -0.00009 0.00000 0.03516 0.03648 -2.87382 D29 -0.33931 -0.00007 0.00000 0.03072 0.02817 -0.31114 D30 1.11907 -0.00096 0.00000 -0.00841 -0.00892 1.11015 D31 -1.60640 -0.00080 0.00000 -0.03238 -0.03349 -1.63989 D32 0.00000 0.00000 0.00000 -0.00285 0.00000 0.00000 D33 -2.09575 -0.00002 0.00000 -0.00660 -0.00698 -2.10274 D34 2.17050 0.00010 0.00000 -0.00439 -0.00079 2.16971 D35 -2.17050 -0.00010 0.00000 -0.00143 0.00079 -2.16971 D36 2.01694 -0.00012 0.00000 -0.00518 -0.00620 2.01074 D37 0.00000 0.00000 0.00000 -0.00297 0.00000 0.00000 D38 2.09575 0.00002 0.00000 0.00070 0.00698 2.10274 D39 0.00000 0.00000 0.00000 -0.00305 0.00000 0.00000 D40 -2.01694 0.00012 0.00000 -0.00084 0.00620 -2.01074 D41 -1.11907 0.00096 0.00000 0.01117 0.00892 -1.11015 D42 1.60640 0.00080 0.00000 0.03510 0.03349 1.63989 Item Value Threshold Converged? Maximum Force 0.004740 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.075529 0.001800 NO RMS Displacement 0.015515 0.001200 NO Predicted change in Energy=-1.970380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658331 2.696324 -0.247404 2 6 0 -1.415249 1.549042 -0.078927 3 6 0 -0.861708 0.420537 0.502137 4 6 0 0.654178 -0.152077 -0.825143 5 6 0 0.594064 0.790041 -1.838240 6 6 0 0.857556 2.123711 -1.574683 7 1 0 -1.084340 3.534179 -0.767142 8 1 0 -2.278233 1.417777 -0.711638 9 1 0 0.002809 0.556132 -2.708873 10 1 0 1.634007 2.364900 -0.876739 11 1 0 0.732626 2.847836 -2.358040 12 1 0 0.040357 2.966888 0.518629 13 1 0 -1.443156 -0.480967 0.555264 14 1 0 -0.175941 0.546526 1.315786 15 1 0 1.417710 -0.055462 -0.079582 16 1 0 0.373810 -1.167310 -1.035634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384762 0.000000 3 C 2.404659 1.384762 0.000000 4 C 3.189021 2.780858 2.094629 0.000000 5 C 2.780858 2.776437 2.780858 1.384762 0.000000 6 C 2.094629 2.780858 3.189021 2.404659 1.384762 7 H 1.074063 2.126949 3.369778 4.076064 3.390367 8 H 2.115249 1.078098 2.115249 3.328117 3.148551 9 H 3.328117 3.148551 3.328117 2.115249 1.078098 10 H 2.400150 3.255778 3.451151 2.701462 2.118053 11 H 2.532292 3.390367 4.076064 3.369778 2.126949 12 H 1.071530 2.118053 2.701462 3.451151 3.255778 13 H 3.369778 2.126949 1.074063 2.532292 3.390367 14 H 2.701462 2.118053 1.071530 2.400150 3.255778 15 H 3.451151 3.255778 2.400150 1.071530 2.118053 16 H 4.076064 3.390367 2.532292 1.074063 2.126949 6 7 8 9 10 6 C 0.000000 7 H 2.532292 0.000000 8 H 3.328117 2.430560 0.000000 9 H 2.115249 3.717658 3.151909 0.000000 10 H 1.071530 2.961189 4.028638 3.047812 0.000000 11 H 1.074063 2.510655 3.717658 2.430560 1.799991 12 H 2.400150 1.799991 3.047812 4.028638 2.202082 13 H 4.076064 4.242511 2.430560 3.717658 4.429280 14 H 3.451151 3.753645 3.047812 4.028638 3.374842 15 H 2.701462 4.429280 4.028638 3.047812 2.557420 16 H 3.369778 4.929736 3.717658 2.430560 3.753645 11 12 13 14 15 11 H 0.000000 12 H 2.961189 0.000000 13 H 4.929736 3.753645 0.000000 14 H 4.429280 2.557420 1.799991 0.000000 15 H 3.753645 3.374842 2.961189 2.202082 0.000000 16 H 4.242511 4.429280 2.510655 2.961189 1.799991 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 1.202329 1.047314 0.179705 2 6 0 0.000000 1.388219 -0.416746 3 6 0 -1.202329 1.047314 0.179705 4 6 0 -1.202329 -1.047314 0.179705 5 6 0 0.000000 -1.388219 -0.416746 6 6 0 1.202329 -1.047314 0.179705 7 1 0 2.121256 1.255328 -0.335966 8 1 0 0.000000 1.575955 -1.478373 9 1 0 0.000000 -1.575955 -1.478373 10 1 0 1.278710 -1.101041 1.247158 11 1 0 2.121256 -1.255328 -0.335966 12 1 0 1.278710 1.101041 1.247158 13 1 0 -2.121256 1.255328 -0.335966 14 1 0 -1.278710 1.101041 1.247158 15 1 0 -1.278710 -1.101041 1.247158 16 1 0 -2.121256 -1.255328 -0.335966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5544697 3.8289007 2.4149945 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 229.7192714939 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) = -231.602285139 A.U. after 9 cycles Convg = 0.7103D-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 -0.005771049 0.001315841 -0.000264047 2 6 0.002137981 0.000037233 0.000693159 3 6 -0.005913058 -0.000273239 0.000259323 4 6 0.000410529 -0.002661921 -0.005277481 5 6 0.000548940 0.000637480 0.002084491 6 6 0.000552538 -0.001072841 -0.005800851 7 1 -0.000363648 0.000327217 -0.000167611 8 1 0.001872443 -0.000127971 0.000119510 9 1 -0.000029945 0.000590641 0.001785203 10 1 0.000713168 0.000339880 0.002859399 11 1 -0.000006983 0.000192490 -0.000479898 12 1 0.002723142 -0.000419371 0.001099506 13 1 -0.000419666 -0.000299626 0.000038843 14 1 0.002809292 0.000544645 0.000782003 15 1 0.000799317 0.001303896 0.002541896 16 1 -0.000063002 -0.000434353 -0.000273445 ------------------------------------------------------------------- Cartesian Forces: Max 0.005913058 RMS 0.002009739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002765620 RMS 0.000934946 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 0.01257 0.01370 0.01998 0.03532 Eigenvalues --- 0.03974 0.04210 0.05304 0.05333 0.06136 Eigenvalues --- 0.06144 0.06470 0.06736 0.06794 0.07207 Eigenvalues --- 0.07883 0.08226 0.08285 0.08427 0.08640 Eigenvalues --- 0.09964 0.10144 0.14809 0.14842 0.16163 Eigenvalues --- 0.16614 0.19267 0.31058 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34458 Eigenvalues --- 0.34598 0.34972 0.38521 0.39955 0.40544 Eigenvalues --- 0.42150 0.513681000.000001000.000001000.00000 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 0.21766 0.21766 0.21465 0.21465 0.21465 D40 D16 D37 D17 D33 1 0.21465 0.21164 0.21164 0.21065 0.21065 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 0.00305 0.00000 0.00586 2 R2 0.00409 0.00000 -0.00062 0.01257 3 R3 0.00301 0.00000 0.00000 0.01370 4 R4 -0.05311 -0.00305 0.00000 0.01998 5 R5 0.00000 0.00000 0.00067 0.03532 6 R6 0.58295 0.00000 0.00000 0.03974 7 R7 -0.00409 0.00000 0.00000 0.04210 8 R8 -0.00301 0.00000 0.00000 0.05304 9 R9 -0.05311 0.00305 0.00000 0.05333 10 R10 -0.00301 0.00000 -0.00064 0.06136 11 R11 -0.00409 0.00000 0.00000 0.06144 12 R12 0.05311 -0.00305 0.00000 0.06470 13 R13 0.00000 0.00000 0.00000 0.06736 14 R14 0.00301 0.00000 0.00000 0.06794 15 R15 0.00409 0.00000 0.00153 0.07207 16 R16 -0.58295 0.00000 0.00000 0.07883 17 A1 -0.04649 -0.01081 0.00000 0.08226 18 A2 -0.01797 0.00902 0.00000 0.08285 19 A3 -0.02288 -0.00121 0.00070 0.08427 20 A4 0.00000 0.00000 0.00000 0.08640 21 A5 -0.00671 0.00477 0.00000 0.09964 22 A6 0.00671 -0.00477 -0.00069 0.10144 23 A7 -0.10977 -0.00887 0.00000 0.14809 24 A8 0.04649 0.01081 0.00000 0.14842 25 A9 0.01797 -0.00902 0.00000 0.16163 26 A10 -0.04327 -0.00985 0.00116 0.16614 27 A11 -0.00090 0.01332 0.00000 0.19267 28 A12 0.02288 0.00121 0.00254 0.31058 29 A13 -0.10977 0.00887 0.00000 0.34437 30 A14 -0.00090 -0.01332 0.00000 0.34437 31 A15 -0.04327 0.00985 0.00000 0.34437 32 A16 0.01797 0.00902 0.00000 0.34441 33 A17 0.04649 -0.01081 0.00000 0.34441 34 A18 0.02288 -0.00121 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00084 0.34458 36 A20 0.00671 0.00477 0.00000 0.34598 37 A21 -0.00671 -0.00477 0.00487 0.34972 38 A22 -0.01797 -0.00902 0.00000 0.38521 39 A23 -0.04649 0.01081 -0.00409 0.39955 40 A24 -0.02288 0.00121 0.00000 0.40544 41 A25 0.10977 0.00887 0.00000 0.42150 42 A26 0.04327 0.00985 -0.00484 0.51368 43 A27 0.00090 -0.01332 0.000001000.00000 44 A28 0.10977 -0.00887 0.000001000.00000 45 A29 0.00090 0.01332 0.000001000.00000 46 A30 0.04327 -0.00985 0.000001000.00000 47 D1 0.16441 -0.08439 0.000001000.00000 48 D2 0.16295 -0.08335 0.000001000.00000 49 D3 -0.00492 -0.09032 0.000001000.00000 50 D4 -0.00639 -0.08928 0.000001000.00000 51 D5 0.05618 -0.09756 0.000001000.00000 52 D6 0.16441 -0.08439 0.000001000.00000 53 D7 -0.00492 -0.09032 0.000001000.00000 54 D8 0.05472 -0.09652 0.000001000.00000 55 D9 0.16295 -0.08335 0.000001000.00000 56 D10 -0.00639 -0.08928 0.000001000.00000 57 D11 0.00000 0.20364 0.000001000.00000 58 D12 -0.00418 0.21065 0.000001000.00000 59 D13 0.01274 0.20764 0.000001000.00000 60 D14 -0.01274 0.20764 0.000001000.00000 61 D15 -0.01693 0.21465 0.000001000.00000 62 D16 0.00000 0.21164 0.000001000.00000 63 D17 0.00418 0.21065 0.000001000.00000 64 D18 0.00000 0.21766 0.000001000.00000 65 D19 0.01693 0.21465 0.000001000.00000 66 D20 -0.05618 -0.09756 0.000001000.00000 67 D21 -0.05472 -0.09652 0.000001000.00000 68 D22 0.00492 -0.09032 0.000001000.00000 69 D23 0.00639 -0.08928 0.000001000.00000 70 D24 -0.16441 -0.08439 0.000001000.00000 71 D25 -0.16295 -0.08335 0.000001000.00000 72 D26 0.00492 -0.09032 0.000001000.00000 73 D27 -0.16441 -0.08439 0.000001000.00000 74 D28 0.00639 -0.08928 0.000001000.00000 75 D29 -0.16295 -0.08335 0.000001000.00000 76 D30 0.05618 -0.09756 0.000001000.00000 77 D31 0.05472 -0.09652 0.000001000.00000 78 D32 0.00000 0.20364 0.000001000.00000 79 D33 -0.00418 0.21065 0.000001000.00000 80 D34 0.01274 0.20764 0.000001000.00000 81 D35 -0.01274 0.20764 0.000001000.00000 82 D36 -0.01693 0.21465 0.000001000.00000 83 D37 0.00000 0.21164 0.000001000.00000 84 D38 0.00418 0.21065 0.000001000.00000 85 D39 0.00000 0.21766 0.000001000.00000 86 D40 0.01693 0.21465 0.000001000.00000 87 D41 -0.05618 -0.09756 0.000001000.00000 88 D42 -0.05472 -0.09652 0.000001000.00000 RFO step: Lambda0=5.863271585D-03 Lambda=-2.77794298D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00567112 RMS(Int)= 0.00003672 Iteration 2 RMS(Cart)= 0.00004055 RMS(Int)= 0.00001983 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001983 ClnCor: largest displacement from symmetrization is 3.76D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61682 -0.00043 0.00000 -0.00074 -0.00094 2.61588 R2 2.02969 0.00048 0.00000 0.00129 0.00129 2.03097 R3 2.02490 0.00246 0.00000 0.00699 0.00858 2.03347 R4 2.61682 -0.00043 0.00000 -0.00077 -0.00094 2.61588 R5 2.03731 -0.00155 0.00000 -0.00280 -0.00280 2.03451 R6 3.95827 0.00202 0.00000 0.00456 0.00477 3.96305 R7 2.02969 0.00048 0.00000 0.00129 0.00129 2.03097 R8 2.02490 0.00246 0.00000 0.00699 0.00858 2.03347 R9 2.61682 -0.00043 0.00000 -0.00074 -0.00094 2.61588 R10 2.02490 0.00246 0.00000 0.00699 0.00858 2.03347 R11 2.02969 0.00048 0.00000 0.00129 0.00129 2.03097 R12 2.61682 -0.00043 0.00000 -0.00077 -0.00094 2.61588 R13 2.03731 -0.00155 0.00000 -0.00280 -0.00280 2.03451 R14 2.02490 0.00246 0.00000 0.00699 0.00858 2.03347 R15 2.02969 0.00048 0.00000 0.00129 0.00129 2.03097 R16 3.95827 0.00202 0.00000 0.00456 0.00477 3.96305 A1 2.08102 0.00013 0.00000 0.00240 0.00234 2.08336 A2 2.06989 0.00006 0.00000 0.00047 -0.00052 2.06937 A3 1.99061 0.00030 0.00000 0.00411 0.00553 1.99613 A4 2.10336 0.00277 0.00000 0.01088 0.01143 2.11479 A5 2.05671 -0.00135 0.00000 -0.00239 -0.00279 2.05392 A6 2.05671 -0.00135 0.00000 -0.00243 -0.00279 2.05392 A7 1.81954 -0.00053 0.00000 -0.00390 -0.00386 1.81567 A8 2.08102 0.00013 0.00000 0.00250 0.00234 2.08336 A9 2.06989 0.00006 0.00000 0.00039 -0.00052 2.06937 A10 1.76570 0.00053 0.00000 -0.00034 -0.00055 1.76514 A11 1.62096 -0.00090 0.00000 -0.00849 -0.00905 1.61191 A12 1.99061 0.00030 0.00000 0.00412 0.00553 1.99613 A13 1.81954 -0.00053 0.00000 -0.00382 -0.00386 1.81567 A14 1.62096 -0.00090 0.00000 -0.00862 -0.00905 1.61191 A15 1.76570 0.00053 0.00000 -0.00025 -0.00055 1.76514 A16 2.06989 0.00006 0.00000 0.00047 -0.00052 2.06937 A17 2.08102 0.00013 0.00000 0.00240 0.00234 2.08336 A18 1.99061 0.00030 0.00000 0.00411 0.00553 1.99613 A19 2.10336 0.00277 0.00000 0.01088 0.01143 2.11479 A20 2.05671 -0.00135 0.00000 -0.00239 -0.00279 2.05392 A21 2.05671 -0.00135 0.00000 -0.00243 -0.00279 2.05392 A22 2.06989 0.00006 0.00000 0.00039 -0.00052 2.06937 A23 2.08102 0.00013 0.00000 0.00250 0.00234 2.08336 A24 1.99061 0.00030 0.00000 0.00412 0.00553 1.99613 A25 1.81954 -0.00053 0.00000 -0.00382 -0.00386 1.81567 A26 1.76570 0.00053 0.00000 -0.00025 -0.00055 1.76514 A27 1.62096 -0.00090 0.00000 -0.00862 -0.00905 1.61191 A28 1.81954 -0.00053 0.00000 -0.00390 -0.00386 1.81567 A29 1.62096 -0.00090 0.00000 -0.00849 -0.00905 1.61191 A30 1.76570 0.00053 0.00000 -0.00034 -0.00055 1.76514 D1 3.06118 -0.00014 0.00000 -0.00050 -0.00077 3.06041 D2 0.31114 0.00003 0.00000 -0.01695 -0.01702 0.29412 D3 -0.65934 0.00087 0.00000 0.01377 0.01482 -0.64451 D4 2.87382 0.00104 0.00000 -0.00267 -0.00143 2.87238 D5 -1.11015 0.00050 0.00000 -0.00221 -0.00149 -1.11163 D6 -3.06118 0.00014 0.00000 -0.00028 0.00077 -3.06041 D7 0.65934 -0.00087 0.00000 -0.01461 -0.01482 0.64451 D8 1.63989 0.00033 0.00000 0.01424 0.01477 1.65465 D9 -0.31114 -0.00003 0.00000 0.01618 0.01702 -0.29412 D10 -2.87382 -0.00104 0.00000 0.00185 0.00143 -2.87238 D11 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 D12 2.10274 -0.00033 0.00000 -0.00215 -0.00421 2.09853 D13 -2.16971 -0.00017 0.00000 -0.00004 -0.00077 -2.17048 D14 2.16971 0.00017 0.00000 0.00197 0.00077 2.17048 D15 -2.01074 -0.00017 0.00000 -0.00113 -0.00344 -2.01418 D16 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 D17 -2.10274 0.00033 0.00000 0.00410 0.00421 -2.09853 D18 0.00000 0.00000 0.00000 0.00101 0.00000 0.00000 D19 2.01074 0.00017 0.00000 0.00312 0.00344 2.01418 D20 1.11015 -0.00050 0.00000 0.00131 0.00149 1.11163 D21 -1.63989 -0.00033 0.00000 -0.01514 -0.01477 -1.65465 D22 -0.65934 0.00087 0.00000 0.01377 0.01482 -0.64451 D23 2.87382 0.00104 0.00000 -0.00267 -0.00143 2.87238 D24 3.06118 -0.00014 0.00000 -0.00050 -0.00077 3.06041 D25 0.31114 0.00003 0.00000 -0.01695 -0.01702 0.29412 D26 0.65934 -0.00087 0.00000 -0.01461 -0.01482 0.64451 D27 -3.06118 0.00014 0.00000 -0.00028 0.00077 -3.06041 D28 -2.87382 -0.00104 0.00000 0.00185 0.00143 -2.87238 D29 -0.31114 -0.00003 0.00000 0.01618 0.01702 -0.29412 D30 1.11015 -0.00050 0.00000 0.00131 0.00149 1.11163 D31 -1.63989 -0.00033 0.00000 -0.01514 -0.01477 -1.65465 D32 0.00000 0.00000 0.00000 0.00094 0.00000 0.00000 D33 -2.10274 0.00033 0.00000 0.00410 0.00421 -2.09853 D34 2.16971 0.00017 0.00000 0.00197 0.00077 2.17048 D35 -2.16971 -0.00017 0.00000 -0.00004 -0.00077 -2.17048 D36 2.01074 0.00017 0.00000 0.00312 0.00344 2.01418 D37 0.00000 0.00000 0.00000 0.00098 0.00000 0.00000 D38 2.10274 -0.00033 0.00000 -0.00215 -0.00421 2.09853 D39 0.00000 0.00000 0.00000 0.00101 0.00000 0.00000 D40 -2.01074 -0.00017 0.00000 -0.00113 -0.00344 -2.01418 D41 -1.11015 0.00050 0.00000 -0.00221 -0.00149 -1.11163 D42 1.63989 0.00033 0.00000 0.01424 0.01477 1.65465 Item Value Threshold Converged? Maximum Force 0.002766 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.017873 0.001800 NO RMS Displacement 0.005871 0.001200 NO Predicted change in Energy=-1.360297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660470 2.699575 -0.249256 2 6 0 -1.410292 1.548445 -0.079395 3 6 0 -0.864435 0.417214 0.502449 4 6 0 0.653280 -0.156090 -0.826431 5 6 0 0.593163 0.791656 -1.833580 6 6 0 0.857244 2.126271 -1.578137 7 1 0 -1.088938 3.535401 -0.771640 8 1 0 -2.278824 1.420788 -0.702656 9 1 0 0.012268 0.555347 -2.708689 10 1 0 1.630268 2.371643 -0.870923 11 1 0 0.729202 2.848614 -2.363567 12 1 0 0.048536 2.969128 0.514009 13 1 0 -1.448121 -0.483852 0.552119 14 1 0 -0.168480 0.540717 1.313817 15 1 0 1.413251 -0.056768 -0.071115 16 1 0 0.370019 -1.170639 -1.039808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384264 0.000000 3 C 2.411605 1.384264 0.000000 4 C 3.195919 2.778818 2.097155 0.000000 5 C 2.778818 2.768344 2.778818 1.384264 0.000000 6 C 2.097155 2.778818 3.195919 2.411605 1.384264 7 H 1.074744 2.128490 3.375915 4.082332 3.389000 8 H 2.111856 1.076614 2.111856 3.331531 3.150097 9 H 3.331531 3.150097 3.331531 2.111856 1.076614 10 H 2.396141 3.247949 3.453909 2.710336 2.121002 11 H 2.534504 3.389000 4.082332 3.375915 2.128490 12 H 1.076069 2.121002 2.710336 3.453909 3.247949 13 H 3.375915 2.128490 1.074744 2.534504 3.389000 14 H 2.710336 2.121002 1.076069 2.396141 3.247949 15 H 3.453909 3.247949 2.396141 1.076069 2.121002 16 H 4.082332 3.389000 2.534504 1.074744 2.128490 6 7 8 9 10 6 C 0.000000 7 H 2.534504 0.000000 8 H 3.331531 2.427381 0.000000 9 H 2.111856 3.720959 3.165795 0.000000 10 H 1.076069 2.959438 4.026591 3.048645 0.000000 11 H 1.074744 2.512278 3.720959 2.427381 1.807597 12 H 2.396141 1.807597 3.048645 4.026591 2.185612 13 H 4.082332 4.246851 2.427381 3.720959 4.433438 14 H 3.453909 3.763576 3.048645 4.026591 3.370588 15 H 2.710336 4.433438 4.026591 3.048645 2.565925 16 H 3.375915 4.934297 3.720959 2.427381 3.763576 11 12 13 14 15 11 H 0.000000 12 H 2.959438 0.000000 13 H 4.934297 3.763576 0.000000 14 H 4.433438 2.565925 1.807597 0.000000 15 H 3.763576 3.370588 2.959438 2.185612 0.000000 16 H 4.246851 4.433438 2.512278 2.959438 1.807597 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 1.205802 1.048577 0.177887 2 6 0 0.000000 1.384172 -0.413386 3 6 0 -1.205802 1.048577 0.177887 4 6 0 -1.205802 -1.048577 0.177887 5 6 0 0.000000 -1.384172 -0.413386 6 6 0 1.205802 -1.048577 0.177887 7 1 0 2.123426 1.256139 -0.341690 8 1 0 0.000000 1.582898 -1.471500 9 1 0 0.000000 -1.582898 -1.471500 10 1 0 1.282962 -1.092806 1.250274 11 1 0 2.123426 -1.256139 -0.341690 12 1 0 1.282962 1.092806 1.250274 13 1 0 -2.123426 1.256139 -0.341690 14 1 0 -1.282962 1.092806 1.250274 15 1 0 -1.282962 -1.092806 1.250274 16 1 0 -2.123426 -1.256139 -0.341690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5385008 3.8363032 2.4113087 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 229.6094944334 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) (B1) (A2) (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) = -231.602431813 A.U. after 9 cycles Convg = 0.4665D-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 -0.002530420 0.000738959 0.002248870 2 6 -0.000115930 0.000756269 0.002264762 3 6 -0.002493944 0.001147122 0.002114440 4 6 0.002511607 -0.000743683 -0.002268319 5 6 0.002381895 -0.000187263 0.000077718 6 6 0.002475131 -0.001151846 -0.002133889 7 1 -0.000186839 -0.000127870 0.000569864 8 1 0.001184562 -0.000445567 -0.001031435 9 1 -0.001178546 0.000447078 0.001037655 10 1 -0.001326303 -0.000204053 -0.000177387 11 1 0.000480934 -0.000380115 -0.000014824 12 1 -0.000180447 -0.000636890 -0.001180675 13 1 -0.000133649 0.000467322 0.000373835 14 1 -0.000138160 -0.000163689 -0.001336526 15 1 -0.001284015 0.000269149 -0.000333238 16 1 0.000534124 0.000215077 -0.000210853 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530420 RMS 0.001238438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003174530 RMS 0.000644316 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 0.00967 0.01376 0.01983 0.03439 Eigenvalues --- 0.03986 0.04155 0.05313 0.05322 0.06187 Eigenvalues --- 0.06231 0.06451 0.06702 0.06777 0.06803 Eigenvalues --- 0.07875 0.08215 0.08247 0.08288 0.08660 Eigenvalues --- 0.09928 0.10370 0.14918 0.14946 0.16099 Eigenvalues --- 0.17864 0.19307 0.30311 0.34435 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35896 0.38505 0.39351 0.40570 Eigenvalues --- 0.42169 0.500821000.000001000.000001000.00000 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 D40 D15 D36 1 0.21768 0.21768 0.21465 0.21465 0.21465 D19 D37 D16 D38 D12 1 0.21465 0.21162 0.21162 0.21051 0.21051 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05307 0.00303 0.00000 0.00588 2 R2 0.00409 0.00000 0.00107 0.00967 3 R3 0.00301 0.00000 0.00000 0.01376 4 R4 -0.05307 -0.00303 0.00000 0.01983 5 R5 0.00000 0.00000 0.00056 0.03439 6 R6 0.58322 0.00000 0.00000 0.03986 7 R7 -0.00409 0.00000 0.00000 0.04155 8 R8 -0.00301 0.00000 0.00000 0.05313 9 R9 -0.05307 0.00303 0.00000 0.05322 10 R10 -0.00301 0.00000 0.00000 0.06187 11 R11 -0.00409 0.00000 0.00002 0.06231 12 R12 0.05307 -0.00303 0.00000 0.06451 13 R13 0.00000 0.00000 0.00000 0.06702 14 R14 0.00301 0.00000 0.00000 0.06777 15 R15 0.00409 0.00000 0.00040 0.06803 16 R16 -0.58322 0.00000 0.00000 0.07875 17 A1 -0.04596 -0.01089 0.00000 0.08215 18 A2 -0.01686 0.00922 0.00051 0.08247 19 A3 -0.02227 -0.00120 0.00000 0.08288 20 A4 0.00000 0.00000 0.00000 0.08660 21 A5 -0.00672 0.00453 0.00000 0.09928 22 A6 0.00672 -0.00453 0.00042 0.10370 23 A7 -0.10983 -0.00876 0.00000 0.14918 24 A8 0.04596 0.01089 0.00000 0.14946 25 A9 0.01686 -0.00922 0.00000 0.16099 26 A10 -0.04341 -0.00994 -0.00214 0.17864 27 A11 -0.00065 0.01338 0.00000 0.19307 28 A12 0.02227 0.00120 0.00178 0.30311 29 A13 -0.10983 0.00876 0.00017 0.34435 30 A14 -0.00065 -0.01338 0.00000 0.34437 31 A15 -0.04341 0.00994 0.00000 0.34437 32 A16 0.01686 0.00922 0.00000 0.34437 33 A17 0.04596 -0.01089 0.00000 0.34441 34 A18 0.02227 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00672 0.00453 0.00000 0.34598 37 A21 -0.00672 -0.00453 -0.00219 0.35896 38 A22 -0.01686 -0.00922 0.00000 0.38505 39 A23 -0.04596 0.01089 -0.00125 0.39351 40 A24 -0.02227 0.00120 0.00000 0.40570 41 A25 0.10983 0.00876 0.00000 0.42169 42 A26 0.04341 0.00994 -0.00451 0.50082 43 A27 0.00065 -0.01338 0.000001000.00000 44 A28 0.10983 -0.00876 0.000001000.00000 45 A29 0.00065 0.01338 0.000001000.00000 46 A30 0.04341 -0.00994 0.000001000.00000 47 D1 0.16449 -0.08453 0.000001000.00000 48 D2 0.16310 -0.08359 0.000001000.00000 49 D3 -0.00525 -0.09034 0.000001000.00000 50 D4 -0.00663 -0.08940 0.000001000.00000 51 D5 0.05551 -0.09775 0.000001000.00000 52 D6 0.16449 -0.08453 0.000001000.00000 53 D7 -0.00525 -0.09034 0.000001000.00000 54 D8 0.05413 -0.09682 0.000001000.00000 55 D9 0.16310 -0.08359 0.000001000.00000 56 D10 -0.00663 -0.08940 0.000001000.00000 57 D11 0.00000 0.20334 0.000001000.00000 58 D12 -0.00376 0.21051 0.000001000.00000 59 D13 0.01297 0.20748 0.000001000.00000 60 D14 -0.01297 0.20748 0.000001000.00000 61 D15 -0.01672 0.21465 0.000001000.00000 62 D16 0.00000 0.21162 0.000001000.00000 63 D17 0.00376 0.21051 0.000001000.00000 64 D18 0.00000 0.21768 0.000001000.00000 65 D19 0.01672 0.21465 0.000001000.00000 66 D20 -0.05551 -0.09775 0.000001000.00000 67 D21 -0.05413 -0.09682 0.000001000.00000 68 D22 0.00525 -0.09034 0.000001000.00000 69 D23 0.00663 -0.08940 0.000001000.00000 70 D24 -0.16449 -0.08453 0.000001000.00000 71 D25 -0.16310 -0.08359 0.000001000.00000 72 D26 0.00525 -0.09034 0.000001000.00000 73 D27 -0.16449 -0.08453 0.000001000.00000 74 D28 0.00663 -0.08940 0.000001000.00000 75 D29 -0.16310 -0.08359 0.000001000.00000 76 D30 0.05551 -0.09775 0.000001000.00000 77 D31 0.05413 -0.09682 0.000001000.00000 78 D32 0.00000 0.20334 0.000001000.00000 79 D33 -0.00376 0.21051 0.000001000.00000 80 D34 0.01297 0.20748 0.000001000.00000 81 D35 -0.01297 0.20748 0.000001000.00000 82 D36 -0.01672 0.21465 0.000001000.00000 83 D37 0.00000 0.21162 0.000001000.00000 84 D38 0.00376 0.21051 0.000001000.00000 85 D39 0.00000 0.21768 0.000001000.00000 86 D40 0.01672 0.21465 0.000001000.00000 87 D41 -0.05551 -0.09775 0.000001000.00000 88 D42 -0.05413 -0.09682 0.000001000.00000 RFO step: Lambda0=5.876820190D-03 Lambda=-2.26661434D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01050192 RMS(Int)= 0.00007925 Iteration 2 RMS(Cart)= 0.00006963 RMS(Int)= 0.00004007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004007 ClnCor: largest displacement from symmetrization is 2.40D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61588 -0.00102 0.00000 -0.00401 -0.00531 2.61057 R2 2.03097 -0.00030 0.00000 -0.00190 -0.00190 2.02907 R3 2.03347 -0.00112 0.00000 -0.00385 0.00643 2.03991 R4 2.61588 -0.00102 0.00000 -0.00419 -0.00531 2.61057 R5 2.03451 -0.00031 0.00000 0.00195 0.00194 2.03645 R6 3.96305 0.00317 0.00000 0.04386 0.04524 4.00829 R7 2.03097 -0.00030 0.00000 -0.00190 -0.00190 2.02907 R8 2.03347 -0.00112 0.00000 -0.00385 0.00643 2.03991 R9 2.61588 -0.00102 0.00000 -0.00401 -0.00531 2.61057 R10 2.03347 -0.00112 0.00000 -0.00385 0.00643 2.03991 R11 2.03097 -0.00030 0.00000 -0.00190 -0.00190 2.02907 R12 2.61588 -0.00102 0.00000 -0.00419 -0.00531 2.61057 R13 2.03451 -0.00031 0.00000 0.00195 0.00194 2.03645 R14 2.03347 -0.00112 0.00000 -0.00385 0.00643 2.03991 R15 2.03097 -0.00030 0.00000 -0.00190 -0.00190 2.02907 R16 3.96305 0.00317 0.00000 0.04386 0.04524 4.00829 A1 2.08336 -0.00013 0.00000 0.00099 0.00068 2.08405 A2 2.06937 0.00009 0.00000 0.00255 -0.00366 2.06571 A3 1.99613 0.00008 0.00000 0.00639 0.01549 2.01162 A4 2.11479 0.00042 0.00000 -0.00058 0.00313 2.11791 A5 2.05392 -0.00029 0.00000 0.00512 0.00281 2.05673 A6 2.05392 -0.00029 0.00000 0.00485 0.00281 2.05673 A7 1.81567 0.00007 0.00000 -0.00362 -0.00351 1.81216 A8 2.08336 -0.00013 0.00000 0.00164 0.00068 2.08405 A9 2.06937 0.00009 0.00000 0.00201 -0.00366 2.06571 A10 1.76514 0.00037 0.00000 -0.00470 -0.00603 1.75912 A11 1.61191 -0.00053 0.00000 -0.01032 -0.01373 1.59818 A12 1.99613 0.00008 0.00000 0.00647 0.01549 2.01162 A13 1.81567 0.00007 0.00000 -0.00310 -0.00351 1.81216 A14 1.61191 -0.00053 0.00000 -0.01111 -0.01373 1.59818 A15 1.76514 0.00037 0.00000 -0.00411 -0.00603 1.75912 A16 2.06937 0.00009 0.00000 0.00255 -0.00366 2.06571 A17 2.08336 -0.00013 0.00000 0.00099 0.00068 2.08405 A18 1.99613 0.00008 0.00000 0.00639 0.01549 2.01162 A19 2.11479 0.00042 0.00000 -0.00058 0.00313 2.11791 A20 2.05392 -0.00029 0.00000 0.00512 0.00281 2.05673 A21 2.05392 -0.00029 0.00000 0.00485 0.00281 2.05673 A22 2.06937 0.00009 0.00000 0.00201 -0.00366 2.06571 A23 2.08336 -0.00013 0.00000 0.00164 0.00068 2.08405 A24 1.99613 0.00008 0.00000 0.00647 0.01549 2.01162 A25 1.81567 0.00007 0.00000 -0.00310 -0.00351 1.81216 A26 1.76514 0.00037 0.00000 -0.00411 -0.00603 1.75912 A27 1.61191 -0.00053 0.00000 -0.01111 -0.01373 1.59818 A28 1.81567 0.00007 0.00000 -0.00362 -0.00351 1.81216 A29 1.61191 -0.00053 0.00000 -0.01032 -0.01373 1.59818 A30 1.76514 0.00037 0.00000 -0.00470 -0.00603 1.75912 D1 3.06041 0.00005 0.00000 -0.00233 -0.00407 3.05634 D2 0.29412 0.00058 0.00000 -0.03134 -0.03176 0.26236 D3 -0.64451 0.00016 0.00000 0.01871 0.02527 -0.61924 D4 2.87238 0.00070 0.00000 -0.01029 -0.00242 2.86997 D5 -1.11163 0.00040 0.00000 -0.01030 -0.00557 -1.11721 D6 -3.06041 -0.00005 0.00000 -0.00268 0.00407 -3.05634 D7 0.64451 -0.00016 0.00000 -0.02407 -0.02527 0.61924 D8 1.65465 -0.00014 0.00000 0.01876 0.02211 1.67677 D9 -0.29412 -0.00058 0.00000 0.02638 0.03176 -0.26236 D10 -2.87238 -0.00070 0.00000 0.00499 0.00242 -2.86997 D11 0.00000 0.00000 0.00000 0.00603 0.00000 0.00000 D12 2.09853 -0.00006 0.00000 0.00463 -0.00867 2.08986 D13 -2.17048 -0.00005 0.00000 0.00800 0.00326 -2.16722 D14 2.17048 0.00005 0.00000 0.00431 -0.00326 2.16722 D15 -2.01418 -0.00001 0.00000 0.00291 -0.01193 -2.02611 D16 0.00000 0.00000 0.00000 0.00628 0.00000 0.00000 D17 -2.09853 0.00006 0.00000 0.00786 0.00867 -2.08986 D18 0.00000 0.00000 0.00000 0.00646 0.00000 0.00000 D19 2.01418 0.00001 0.00000 0.00983 0.01193 2.02611 D20 1.11163 -0.00040 0.00000 0.00450 0.00557 1.11721 D21 -1.65465 0.00014 0.00000 -0.02450 -0.02211 -1.67677 D22 -0.64451 0.00016 0.00000 0.01871 0.02527 -0.61924 D23 2.87238 0.00070 0.00000 -0.01029 -0.00242 2.86997 D24 3.06041 0.00005 0.00000 -0.00233 -0.00407 3.05634 D25 0.29412 0.00058 0.00000 -0.03134 -0.03176 0.26236 D26 0.64451 -0.00016 0.00000 -0.02407 -0.02527 0.61924 D27 -3.06041 -0.00005 0.00000 -0.00268 0.00407 -3.05634 D28 -2.87238 -0.00070 0.00000 0.00499 0.00242 -2.86997 D29 -0.29412 -0.00058 0.00000 0.02638 0.03176 -0.26236 D30 1.11163 -0.00040 0.00000 0.00450 0.00557 1.11721 D31 -1.65465 0.00014 0.00000 -0.02450 -0.02211 -1.67677 D32 0.00000 0.00000 0.00000 0.00603 0.00000 0.00000 D33 -2.09853 0.00006 0.00000 0.00786 0.00867 -2.08986 D34 2.17048 0.00005 0.00000 0.00431 -0.00326 2.16722 D35 -2.17048 -0.00005 0.00000 0.00800 0.00326 -2.16722 D36 2.01418 0.00001 0.00000 0.00983 0.01193 2.02611 D37 0.00000 0.00000 0.00000 0.00628 0.00000 0.00000 D38 2.09853 -0.00006 0.00000 0.00463 -0.00867 2.08986 D39 0.00000 0.00000 0.00000 0.00646 0.00000 0.00000 D40 -2.01418 -0.00001 0.00000 0.00291 -0.01193 -2.02611 D41 -1.11163 0.00040 0.00000 -0.01030 -0.00557 -1.11721 D42 1.65465 -0.00014 0.00000 0.01876 0.02211 1.67677 Item Value Threshold Converged? Maximum Force 0.003175 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.037101 0.001800 NO RMS Displacement 0.010672 0.001200 NO Predicted change in Energy= 1.838786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670855 2.701130 -0.242896 2 6 0 -1.416174 1.549965 -0.076376 3 6 0 -0.874585 0.421398 0.507943 4 6 0 0.660456 -0.158451 -0.836107 5 6 0 0.596813 0.789576 -1.838907 6 6 0 0.864186 2.121281 -1.586947 7 1 0 -1.096854 3.533208 -0.771179 8 1 0 -2.296870 1.428104 -0.685340 9 1 0 0.031900 0.548430 -2.724364 10 1 0 1.628925 2.362895 -0.864410 11 1 0 0.729133 2.843457 -2.369976 12 1 0 0.051112 2.958901 0.517091 13 1 0 -1.455548 -0.480577 0.550779 14 1 0 -0.164141 0.550217 1.310402 15 1 0 1.413672 -0.045789 -0.071099 16 1 0 0.370439 -1.170328 -1.048018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381453 0.000000 3 C 2.408826 1.381453 0.000000 4 C 3.209593 2.794328 2.121096 0.000000 5 C 2.794328 2.781515 2.794328 1.381453 0.000000 6 C 2.121096 2.794328 3.209593 2.408826 1.381453 7 H 1.073737 2.125552 3.371783 4.089095 3.396479 8 H 2.111937 1.077642 2.111937 3.359414 3.179911 9 H 3.359414 3.179911 3.359414 2.111937 1.077642 10 H 2.406174 3.248767 3.452583 2.701096 2.119017 11 H 2.550430 3.396479 4.089095 3.371783 2.125552 12 H 1.079474 2.119017 2.701096 3.452583 3.248767 13 H 3.371783 2.125552 1.073737 2.550430 3.396479 14 H 2.701096 2.119017 1.079474 2.406174 3.248767 15 H 3.452583 3.248767 2.406174 1.079474 2.119017 16 H 4.089095 3.396479 2.550430 1.073737 2.125552 6 7 8 9 10 6 C 0.000000 7 H 2.550430 0.000000 8 H 3.359414 2.424639 0.000000 9 H 2.111937 3.741380 3.217860 0.000000 10 H 1.079474 2.967861 4.039526 3.049951 0.000000 11 H 1.073737 2.523121 3.741380 2.424639 1.818597 12 H 2.406174 1.818597 3.049951 4.039526 2.180198 13 H 4.089095 4.241074 2.424639 3.741380 4.427422 14 H 3.452583 3.755152 3.049951 4.039526 3.351223 15 H 2.701096 4.427422 4.039526 3.049951 2.545080 16 H 3.371783 4.934860 3.741380 2.424639 3.755152 11 12 13 14 15 11 H 0.000000 12 H 2.967861 0.000000 13 H 4.934860 3.755152 0.000000 14 H 4.427422 2.545080 1.818597 0.000000 15 H 3.755152 3.351223 2.967861 2.180198 0.000000 16 H 4.241074 4.427422 2.523121 2.967861 1.818597 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 1.204413 1.060548 0.177428 2 6 0 0.000000 1.390757 -0.413133 3 6 0 -1.204413 1.060548 0.177428 4 6 0 -1.204413 -1.060548 0.177428 5 6 0 0.000000 -1.390757 -0.413133 6 6 0 1.204413 -1.060548 0.177428 7 1 0 2.120537 1.261560 -0.345280 8 1 0 0.000000 1.608930 -1.468459 9 1 0 0.000000 -1.608930 -1.468459 10 1 0 1.272540 -1.090099 1.254344 11 1 0 2.120537 -1.261560 -0.345280 12 1 0 1.272540 1.090099 1.254344 13 1 0 -2.120537 1.261560 -0.345280 14 1 0 -1.272540 1.090099 1.254344 15 1 0 -1.272540 -1.090099 1.254344 16 1 0 -2.120537 -1.261560 -0.345280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5506583 3.7826327 2.3938155 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 229.1755844047 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) = -231.602392787 A.U. after 9 cycles Convg = 0.5250D-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 0.001358344 0.000473937 0.002720481 2 6 -0.002545384 0.000664858 0.001328016 3 6 0.001406478 0.001012561 0.002543083 4 6 0.002666272 0.000536684 0.001440033 5 6 0.001601950 -0.000901763 -0.002303306 6 6 0.002618137 -0.000001939 0.001617431 7 1 0.000111813 0.000970053 0.001275698 8 1 0.002278111 -0.000632539 -0.001302408 9 1 -0.001552983 0.000814625 0.002052021 10 1 -0.002956813 0.000272686 -0.002862535 11 1 0.001548540 0.000427341 0.000017729 12 1 -0.002377091 0.000053701 -0.003370128 13 1 0.000022182 -0.000032917 0.001606031 14 1 -0.002529372 -0.001650322 -0.002808900 15 1 -0.003109094 -0.001431337 -0.002301307 16 1 0.001458909 -0.000575629 0.000348062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003370128 RMS 0.001757087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003949697 RMS 0.001042528 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 --- 0.00583 0.01383 0.01519 0.01962 0.02944 Eigenvalues --- 0.04003 0.04117 0.05285 0.05355 0.06251 Eigenvalues --- 0.06299 0.06423 0.06657 0.06675 0.06744 Eigenvalues --- 0.07885 0.08216 0.08218 0.08299 0.08685 Eigenvalues --- 0.09877 0.10333 0.15059 0.15079 0.16031 Eigenvalues --- 0.17705 0.19282 0.29755 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34449 Eigenvalues --- 0.34598 0.35966 0.38574 0.39250 0.40596 Eigenvalues --- 0.42181 0.490421000.000001000.000001000.00000 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 0.21801 0.21801 0.21500 0.21500 0.21500 D15 D37 D16 D38 D12 1 0.21500 0.21199 0.21199 0.21085 0.21085 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 0.00300 0.00000 0.00583 2 R2 0.00409 0.00000 0.00000 0.01383 3 R3 0.00301 0.00000 -0.00016 0.01519 4 R4 -0.05311 -0.00300 0.00000 0.01962 5 R5 0.00000 0.00000 0.00097 0.02944 6 R6 0.58310 0.00000 0.00000 0.04003 7 R7 -0.00409 0.00000 0.00000 0.04117 8 R8 -0.00301 0.00000 0.00000 0.05285 9 R9 -0.05311 0.00300 0.00000 0.05355 10 R10 -0.00301 0.00000 0.00000 0.06251 11 R11 -0.00409 0.00000 -0.00042 0.06299 12 R12 0.05311 -0.00300 0.00000 0.06423 13 R13 0.00000 0.00000 0.00000 0.06657 14 R14 0.00301 0.00000 0.00189 0.06675 15 R15 0.00409 0.00000 0.00000 0.06744 16 R16 -0.58310 0.00000 0.00000 0.07885 17 A1 -0.04472 -0.01082 0.00193 0.08216 18 A2 -0.01514 0.00926 0.00000 0.08218 19 A3 -0.02136 -0.00119 0.00000 0.08299 20 A4 0.00000 0.00000 0.00000 0.08685 21 A5 -0.00702 0.00418 0.00000 0.09877 22 A6 0.00702 -0.00418 -0.00014 0.10333 23 A7 -0.11001 -0.00880 0.00000 0.15059 24 A8 0.04472 0.01082 0.00000 0.15079 25 A9 0.01514 -0.00926 0.00000 0.16031 26 A10 -0.04330 -0.01005 -0.00047 0.17705 27 A11 -0.00108 0.01343 0.00000 0.19282 28 A12 0.02136 0.00119 0.00099 0.29755 29 A13 -0.11001 0.00880 0.00000 0.34437 30 A14 -0.00108 -0.01343 0.00000 0.34437 31 A15 -0.04330 0.01005 0.00000 0.34437 32 A16 0.01514 0.00926 0.00000 0.34441 33 A17 0.04472 -0.01082 0.00000 0.34441 34 A18 0.02136 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00221 0.34449 36 A20 0.00702 0.00418 0.00000 0.34598 37 A21 -0.00702 -0.00418 -0.00707 0.35966 38 A22 -0.01514 -0.00926 0.00000 0.38574 39 A23 -0.04472 0.01082 -0.00532 0.39250 40 A24 -0.02136 0.00119 0.00000 0.40596 41 A25 0.11001 0.00880 0.00000 0.42181 42 A26 0.04330 0.01005 -0.00167 0.49042 43 A27 0.00108 -0.01343 0.000001000.00000 44 A28 0.11001 -0.00880 0.000001000.00000 45 A29 0.00108 0.01343 0.000001000.00000 46 A30 0.04330 -0.01005 0.000001000.00000 47 D1 0.16483 -0.08376 0.000001000.00000 48 D2 0.16349 -0.08296 0.000001000.00000 49 D3 -0.00531 -0.08960 0.000001000.00000 50 D4 -0.00665 -0.08880 0.000001000.00000 51 D5 0.05555 -0.09721 0.000001000.00000 52 D6 0.16483 -0.08376 0.000001000.00000 53 D7 -0.00531 -0.08960 0.000001000.00000 54 D8 0.05421 -0.09641 0.000001000.00000 55 D9 0.16349 -0.08296 0.000001000.00000 56 D10 -0.00665 -0.08880 0.000001000.00000 57 D11 0.00000 0.20368 0.000001000.00000 58 D12 -0.00346 0.21085 0.000001000.00000 59 D13 0.01285 0.20783 0.000001000.00000 60 D14 -0.01285 0.20783 0.000001000.00000 61 D15 -0.01630 0.21500 0.000001000.00000 62 D16 0.00000 0.21199 0.000001000.00000 63 D17 0.00346 0.21085 0.000001000.00000 64 D18 0.00000 0.21801 0.000001000.00000 65 D19 0.01630 0.21500 0.000001000.00000 66 D20 -0.05555 -0.09721 0.000001000.00000 67 D21 -0.05421 -0.09641 0.000001000.00000 68 D22 0.00531 -0.08960 0.000001000.00000 69 D23 0.00665 -0.08880 0.000001000.00000 70 D24 -0.16483 -0.08376 0.000001000.00000 71 D25 -0.16349 -0.08296 0.000001000.00000 72 D26 0.00531 -0.08960 0.000001000.00000 73 D27 -0.16483 -0.08376 0.000001000.00000 74 D28 0.00665 -0.08880 0.000001000.00000 75 D29 -0.16349 -0.08296 0.000001000.00000 76 D30 0.05555 -0.09721 0.000001000.00000 77 D31 0.05421 -0.09641 0.000001000.00000 78 D32 0.00000 0.20368 0.000001000.00000 79 D33 -0.00346 0.21085 0.000001000.00000 80 D34 0.01285 0.20783 0.000001000.00000 81 D35 -0.01285 0.20783 0.000001000.00000 82 D36 -0.01630 0.21500 0.000001000.00000 83 D37 0.00000 0.21199 0.000001000.00000 84 D38 0.00346 0.21085 0.000001000.00000 85 D39 0.00000 0.21801 0.000001000.00000 86 D40 0.01630 0.21500 0.000001000.00000 87 D41 -0.05555 -0.09721 0.000001000.00000 88 D42 -0.05421 -0.09641 0.000001000.00000 RFO step: Lambda0=5.834628303D-03 Lambda=-3.69878744D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00659792 RMS(Int)= 0.00002650 Iteration 2 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 ClnCor: largest displacement from symmetrization is 5.42D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 0.00106 0.00000 0.00278 0.00249 2.61306 R2 2.02907 0.00008 0.00000 0.00024 0.00024 2.02931 R3 2.03991 -0.00395 0.00000 -0.01043 -0.00812 2.03179 R4 2.61057 0.00106 0.00000 0.00274 0.00249 2.61306 R5 2.03645 -0.00105 0.00000 -0.00132 -0.00132 2.03513 R6 4.00829 0.00157 0.00000 0.00099 0.00129 4.00958 R7 2.02907 0.00008 0.00000 0.00024 0.00024 2.02931 R8 2.03991 -0.00395 0.00000 -0.01043 -0.00812 2.03179 R9 2.61057 0.00106 0.00000 0.00278 0.00249 2.61306 R10 2.03991 -0.00395 0.00000 -0.01043 -0.00812 2.03179 R11 2.02907 0.00008 0.00000 0.00024 0.00024 2.02931 R12 2.61057 0.00106 0.00000 0.00274 0.00249 2.61306 R13 2.03645 -0.00105 0.00000 -0.00132 -0.00132 2.03513 R14 2.03991 -0.00395 0.00000 -0.01043 -0.00812 2.03179 R15 2.02907 0.00008 0.00000 0.00024 0.00024 2.02931 R16 4.00829 0.00157 0.00000 0.00099 0.00129 4.00958 A1 2.08405 0.00016 0.00000 0.00301 0.00295 2.08700 A2 2.06571 0.00054 0.00000 0.00569 0.00431 2.07002 A3 2.01162 -0.00079 0.00000 -0.00863 -0.00658 2.00505 A4 2.11791 0.00130 0.00000 -0.00001 0.00085 2.11876 A5 2.05673 -0.00071 0.00000 -0.00043 -0.00092 2.05581 A6 2.05673 -0.00071 0.00000 -0.00048 -0.00092 2.05581 A7 1.81216 -0.00037 0.00000 -0.00391 -0.00390 1.80827 A8 2.08405 0.00016 0.00000 0.00316 0.00295 2.08700 A9 2.06571 0.00054 0.00000 0.00557 0.00431 2.07002 A10 1.75912 0.00047 0.00000 0.00018 -0.00010 1.75901 A11 1.59818 0.00004 0.00000 0.00318 0.00242 1.60060 A12 2.01162 -0.00079 0.00000 -0.00862 -0.00658 2.00505 A13 1.81216 -0.00037 0.00000 -0.00380 -0.00390 1.80827 A14 1.59818 0.00004 0.00000 0.00300 0.00242 1.60060 A15 1.75912 0.00047 0.00000 0.00031 -0.00010 1.75901 A16 2.06571 0.00054 0.00000 0.00569 0.00431 2.07002 A17 2.08405 0.00016 0.00000 0.00301 0.00295 2.08700 A18 2.01162 -0.00079 0.00000 -0.00863 -0.00658 2.00505 A19 2.11791 0.00130 0.00000 -0.00001 0.00085 2.11876 A20 2.05673 -0.00071 0.00000 -0.00043 -0.00092 2.05581 A21 2.05673 -0.00071 0.00000 -0.00048 -0.00092 2.05581 A22 2.06571 0.00054 0.00000 0.00557 0.00431 2.07002 A23 2.08405 0.00016 0.00000 0.00316 0.00295 2.08700 A24 2.01162 -0.00079 0.00000 -0.00862 -0.00658 2.00505 A25 1.81216 -0.00037 0.00000 -0.00380 -0.00390 1.80827 A26 1.75912 0.00047 0.00000 0.00031 -0.00010 1.75901 A27 1.59818 0.00004 0.00000 0.00300 0.00242 1.60060 A28 1.81216 -0.00037 0.00000 -0.00391 -0.00390 1.80827 A29 1.59818 0.00004 0.00000 0.00318 0.00242 1.60060 A30 1.75912 0.00047 0.00000 0.00018 -0.00010 1.75901 D1 3.05634 0.00044 0.00000 0.00664 0.00624 3.06258 D2 0.26236 0.00099 0.00000 0.00972 0.00962 0.27198 D3 -0.61924 0.00002 0.00000 0.00419 0.00565 -0.61359 D4 2.86997 0.00058 0.00000 0.00727 0.00903 2.87900 D5 -1.11721 -0.00003 0.00000 -0.00875 -0.00769 -1.12489 D6 -3.05634 -0.00044 0.00000 -0.00775 -0.00624 -3.06258 D7 0.61924 -0.00002 0.00000 -0.00539 -0.00565 0.61359 D8 1.67677 -0.00059 0.00000 -0.01182 -0.01107 1.66570 D9 -0.26236 -0.00099 0.00000 -0.01082 -0.00962 -0.27198 D10 -2.86997 -0.00058 0.00000 -0.00846 -0.00903 -2.87900 D11 0.00000 0.00000 0.00000 0.00136 0.00000 0.00000 D12 2.08986 0.00051 0.00000 0.00755 0.00454 2.09440 D13 -2.16722 -0.00023 0.00000 -0.00059 -0.00167 -2.16888 D14 2.16722 0.00023 0.00000 0.00336 0.00167 2.16888 D15 -2.02611 0.00074 0.00000 0.00955 0.00621 -2.01990 D16 0.00000 0.00000 0.00000 0.00141 0.00000 0.00000 D17 -2.08986 -0.00051 0.00000 -0.00474 -0.00454 -2.09440 D18 0.00000 0.00000 0.00000 0.00145 0.00000 0.00000 D19 2.02611 -0.00074 0.00000 -0.00669 -0.00621 2.01990 D20 1.11721 0.00003 0.00000 0.00745 0.00769 1.12489 D21 -1.67677 0.00059 0.00000 0.01053 0.01107 -1.66570 D22 -0.61924 0.00002 0.00000 0.00419 0.00565 -0.61359 D23 2.86997 0.00058 0.00000 0.00727 0.00903 2.87900 D24 3.05634 0.00044 0.00000 0.00664 0.00624 3.06258 D25 0.26236 0.00099 0.00000 0.00972 0.00962 0.27198 D26 0.61924 -0.00002 0.00000 -0.00539 -0.00565 0.61359 D27 -3.05634 -0.00044 0.00000 -0.00775 -0.00624 -3.06258 D28 -2.86997 -0.00058 0.00000 -0.00846 -0.00903 -2.87900 D29 -0.26236 -0.00099 0.00000 -0.01082 -0.00962 -0.27198 D30 1.11721 0.00003 0.00000 0.00745 0.00769 1.12489 D31 -1.67677 0.00059 0.00000 0.01053 0.01107 -1.66570 D32 0.00000 0.00000 0.00000 0.00136 0.00000 0.00000 D33 -2.08986 -0.00051 0.00000 -0.00474 -0.00454 -2.09440 D34 2.16722 0.00023 0.00000 0.00336 0.00167 2.16888 D35 -2.16722 -0.00023 0.00000 -0.00059 -0.00167 -2.16888 D36 2.02611 -0.00074 0.00000 -0.00669 -0.00621 2.01990 D37 0.00000 0.00000 0.00000 0.00141 0.00000 0.00000 D38 2.08986 0.00051 0.00000 0.00755 0.00454 2.09440 D39 0.00000 0.00000 0.00000 0.00145 0.00000 0.00000 D40 -2.02611 0.00074 0.00000 0.00955 0.00621 -2.01990 D41 -1.11721 -0.00003 0.00000 -0.00875 -0.00769 -1.12489 D42 1.67677 -0.00059 0.00000 -0.01182 -0.01107 1.66570 Item Value Threshold Converged? Maximum Force 0.003950 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.027726 0.001800 NO RMS Displacement 0.006107 0.001200 NO Predicted change in Energy=-1.788635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670257 2.702763 -0.242380 2 6 0 -1.414110 1.548400 -0.080567 3 6 0 -0.874230 0.420314 0.509355 4 6 0 0.661305 -0.159721 -0.835128 5 6 0 0.592252 0.790514 -1.837297 6 6 0 0.865277 2.122728 -1.586863 7 1 0 -1.094136 3.536954 -0.769289 8 1 0 -2.287105 1.422872 -0.698574 9 1 0 0.017229 0.552429 -2.716203 10 1 0 1.628941 2.365754 -0.870088 11 1 0 0.732220 2.847064 -2.368408 12 1 0 0.047035 2.963305 0.514996 13 1 0 -1.453369 -0.482861 0.554655 14 1 0 -0.168975 0.546148 1.311098 15 1 0 1.412930 -0.051403 -0.073986 16 1 0 0.372986 -1.172752 -1.044465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.411698 1.382771 0.000000 4 C 3.212200 2.791843 2.121778 0.000000 5 C 2.791843 2.772360 2.791843 1.382771 0.000000 6 C 2.121778 2.791843 3.212200 2.411698 1.382771 7 H 1.073862 2.128631 3.375905 4.092837 3.395214 8 H 2.111974 1.076945 2.111974 3.349085 3.160263 9 H 3.349085 3.160263 3.349085 2.111974 1.076945 10 H 2.407053 3.248318 3.457377 2.704730 2.119339 11 H 2.551031 3.395214 4.092837 3.375905 2.128631 12 H 1.075179 2.119339 2.704730 3.457377 3.248318 13 H 3.375905 2.128631 1.073862 2.551031 3.395214 14 H 2.704730 2.119339 1.075179 2.407053 3.248318 15 H 3.457377 3.248318 2.407053 1.075179 2.119339 16 H 4.092837 3.395214 2.551031 1.073862 2.128631 6 7 8 9 10 6 C 0.000000 7 H 2.551031 0.000000 8 H 3.349085 2.428481 0.000000 9 H 2.111974 3.732692 3.184093 0.000000 10 H 1.075179 2.965976 4.031607 3.048590 0.000000 11 H 1.073862 2.523629 3.732692 2.428481 1.811279 12 H 2.407053 1.811279 3.048590 4.031607 2.185852 13 H 4.092837 4.247445 2.428481 3.732692 4.432283 14 H 3.457377 3.758836 3.048590 4.031607 3.361701 15 H 2.704730 4.432283 4.031607 3.048590 2.554033 16 H 3.375905 4.940597 3.732692 2.428481 3.758836 11 12 13 14 15 11 H 0.000000 12 H 2.965976 0.000000 13 H 4.940597 3.758836 0.000000 14 H 4.432283 2.554033 1.811279 0.000000 15 H 3.758836 3.361701 2.965976 2.185852 0.000000 16 H 4.247445 4.432283 2.523629 2.965976 1.811279 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 1.205849 1.060889 0.178535 2 6 0 0.000000 1.386180 -0.414904 3 6 0 -1.205849 1.060889 0.178535 4 6 0 -1.205849 -1.060889 0.178535 5 6 0 0.000000 -1.386180 -0.414904 6 6 0 1.205849 -1.060889 0.178535 7 1 0 2.123723 1.261815 -0.341384 8 1 0 0.000000 1.592047 -1.471990 9 1 0 0.000000 -1.592047 -1.471990 10 1 0 1.277017 -1.092926 1.250878 11 1 0 2.123723 -1.261815 -0.341384 12 1 0 1.277017 1.092926 1.250878 13 1 0 -2.123723 1.261815 -0.341384 14 1 0 -1.277017 1.092926 1.250878 15 1 0 -1.277017 -1.092926 1.250878 16 1 0 -2.123723 -1.261815 -0.341384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5385627 3.7917843 2.3947815 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 229.1821554101 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) (A2) (B2) (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) = -231.602599217 A.U. after 9 cycles Convg = 0.3947D-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 -0.001055027 -0.000928975 0.000609526 2 6 -0.001357989 0.001067364 0.002872305 3 6 -0.000859078 0.001263683 -0.000112636 4 6 0.000437505 0.000773909 -0.001247898 5 6 0.003121186 -0.000624607 -0.001049570 6 6 0.000241557 -0.001418749 -0.000525737 7 1 -0.000319217 0.000421996 0.000813888 8 1 0.001670815 -0.000540664 -0.001188236 9 1 -0.001383077 0.000612918 0.001485690 10 1 -0.000718997 0.000309414 -0.000407865 11 1 0.000928600 -0.000049357 -0.000278675 12 1 -0.000217504 0.000119979 -0.000846962 13 1 -0.000339294 0.000197337 0.000887880 14 1 -0.000278256 -0.000559834 -0.000623062 15 1 -0.000779749 -0.000370399 -0.000183965 16 1 0.000908523 -0.000274015 -0.000204683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121186 RMS 0.000997235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001903788 RMS 0.000499866 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 0.01289 0.01390 0.01761 0.01965 Eigenvalues --- 0.04006 0.04108 0.05282 0.05347 0.06246 Eigenvalues --- 0.06253 0.06345 0.06418 0.06634 0.06745 Eigenvalues --- 0.07678 0.07879 0.08204 0.08285 0.08667 Eigenvalues --- 0.09850 0.10322 0.15045 0.15065 0.15976 Eigenvalues --- 0.18370 0.19253 0.29144 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34447 Eigenvalues --- 0.34598 0.36832 0.38390 0.38546 0.40582 Eigenvalues --- 0.42195 0.490451000.000001000.000001000.00000 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 0.21799 0.21799 0.21497 0.21497 0.21497 D19 D37 D16 D38 D12 1 0.21497 0.21195 0.21195 0.21069 0.21069 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 0.00302 0.00000 0.00585 2 R2 0.00409 0.00000 0.00167 0.01289 3 R3 0.00301 0.00000 0.00000 0.01390 4 R4 -0.05315 -0.00302 0.00004 0.01761 5 R5 0.00000 0.00000 0.00000 0.01965 6 R6 0.58300 0.00000 0.00000 0.04006 7 R7 -0.00409 0.00000 0.00000 0.04108 8 R8 -0.00301 0.00000 0.00000 0.05282 9 R9 -0.05315 0.00302 0.00000 0.05347 10 R10 -0.00301 0.00000 0.00000 0.06246 11 R11 -0.00409 0.00000 -0.00069 0.06253 12 R12 0.05315 -0.00302 0.00049 0.06345 13 R13 0.00000 0.00000 0.00000 0.06418 14 R14 0.00301 0.00000 0.00000 0.06634 15 R15 0.00409 0.00000 0.00000 0.06745 16 R16 -0.58300 0.00000 -0.00074 0.07678 17 A1 -0.04445 -0.01093 0.00000 0.07879 18 A2 -0.01513 0.00935 0.00000 0.08204 19 A3 -0.02123 -0.00120 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08667 21 A5 -0.00702 0.00422 0.00000 0.09850 22 A6 0.00702 -0.00422 -0.00009 0.10322 23 A7 -0.10985 -0.00886 0.00000 0.15045 24 A8 0.04445 0.01093 0.00000 0.15065 25 A9 0.01513 -0.00935 0.00000 0.15976 26 A10 -0.04308 -0.01008 -0.00120 0.18370 27 A11 -0.00077 0.01349 0.00000 0.19253 28 A12 0.02123 0.00120 0.00159 0.29144 29 A13 -0.10985 0.00886 0.00000 0.34437 30 A14 -0.00077 -0.01349 0.00000 0.34437 31 A15 -0.04308 0.01008 0.00000 0.34437 32 A16 0.01513 0.00935 0.00000 0.34441 33 A17 0.04445 -0.01093 0.00000 0.34441 34 A18 0.02123 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00045 0.34447 36 A20 0.00702 0.00422 0.00000 0.34598 37 A21 -0.00702 -0.00422 -0.00144 0.36832 38 A22 -0.01513 -0.00935 -0.00184 0.38390 39 A23 -0.04445 0.01093 0.00000 0.38546 40 A24 -0.02123 0.00120 0.00000 0.40582 41 A25 0.10985 0.00886 0.00000 0.42195 42 A26 0.04308 0.01008 -0.00288 0.49045 43 A27 0.00077 -0.01349 0.000001000.00000 44 A28 0.10985 -0.00886 0.000001000.00000 45 A29 0.00077 0.01349 0.000001000.00000 46 A30 0.04308 -0.01008 0.000001000.00000 47 D1 0.16504 -0.08390 0.000001000.00000 48 D2 0.16368 -0.08308 0.000001000.00000 49 D3 -0.00544 -0.08984 0.000001000.00000 50 D4 -0.00679 -0.08902 0.000001000.00000 51 D5 0.05562 -0.09744 0.000001000.00000 52 D6 0.16504 -0.08390 0.000001000.00000 53 D7 -0.00544 -0.08984 0.000001000.00000 54 D8 0.05427 -0.09663 0.000001000.00000 55 D9 0.16368 -0.08308 0.000001000.00000 56 D10 -0.00679 -0.08902 0.000001000.00000 57 D11 0.00000 0.20339 0.000001000.00000 58 D12 -0.00358 0.21069 0.000001000.00000 59 D13 0.01264 0.20767 0.000001000.00000 60 D14 -0.01264 0.20767 0.000001000.00000 61 D15 -0.01622 0.21497 0.000001000.00000 62 D16 0.00000 0.21195 0.000001000.00000 63 D17 0.00358 0.21069 0.000001000.00000 64 D18 0.00000 0.21799 0.000001000.00000 65 D19 0.01622 0.21497 0.000001000.00000 66 D20 -0.05562 -0.09744 0.000001000.00000 67 D21 -0.05427 -0.09663 0.000001000.00000 68 D22 0.00544 -0.08984 0.000001000.00000 69 D23 0.00679 -0.08902 0.000001000.00000 70 D24 -0.16504 -0.08390 0.000001000.00000 71 D25 -0.16368 -0.08308 0.000001000.00000 72 D26 0.00544 -0.08984 0.000001000.00000 73 D27 -0.16504 -0.08390 0.000001000.00000 74 D28 0.00679 -0.08902 0.000001000.00000 75 D29 -0.16368 -0.08308 0.000001000.00000 76 D30 0.05562 -0.09744 0.000001000.00000 77 D31 0.05427 -0.09663 0.000001000.00000 78 D32 0.00000 0.20339 0.000001000.00000 79 D33 -0.00358 0.21069 0.000001000.00000 80 D34 0.01264 0.20767 0.000001000.00000 81 D35 -0.01264 0.20767 0.000001000.00000 82 D36 -0.01622 0.21497 0.000001000.00000 83 D37 0.00000 0.21195 0.000001000.00000 84 D38 0.00358 0.21069 0.000001000.00000 85 D39 0.00000 0.21799 0.000001000.00000 86 D40 0.01622 0.21497 0.000001000.00000 87 D41 -0.05562 -0.09744 0.000001000.00000 88 D42 -0.05427 -0.09663 0.000001000.00000 RFO step: Lambda0=5.853835946D-03 Lambda=-2.79875655D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01213446 RMS(Int)= 0.00014499 Iteration 2 RMS(Cart)= 0.00014635 RMS(Int)= 0.00002804 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002804 ClnCor: largest displacement from symmetrization is 1.57D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 -0.00080 0.00000 -0.00395 -0.00309 2.60997 R2 2.02931 0.00005 0.00000 0.00028 0.00028 2.02958 R3 2.03179 -0.00071 0.00000 -0.00041 -0.00713 2.02466 R4 2.61306 -0.00080 0.00000 -0.00383 -0.00309 2.60997 R5 2.03513 -0.00061 0.00000 -0.00011 -0.00011 2.03502 R6 4.00958 0.00190 0.00000 0.02163 0.02071 4.03029 R7 2.02931 0.00005 0.00000 0.00028 0.00028 2.02958 R8 2.03179 -0.00071 0.00000 -0.00041 -0.00713 2.02466 R9 2.61306 -0.00080 0.00000 -0.00395 -0.00309 2.60997 R10 2.03179 -0.00071 0.00000 -0.00041 -0.00713 2.02466 R11 2.02931 0.00005 0.00000 0.00028 0.00028 2.02958 R12 2.61306 -0.00080 0.00000 -0.00383 -0.00309 2.60997 R13 2.03513 -0.00061 0.00000 -0.00011 -0.00011 2.03502 R14 2.03179 -0.00071 0.00000 -0.00041 -0.00713 2.02466 R15 2.02931 0.00005 0.00000 0.00028 0.00028 2.02958 R16 4.00958 0.00190 0.00000 0.02163 0.02071 4.03029 A1 2.08700 -0.00017 0.00000 0.00311 0.00328 2.09028 A2 2.07002 0.00026 0.00000 0.00619 0.01024 2.08026 A3 2.00505 -0.00024 0.00000 -0.00396 -0.00996 1.99509 A4 2.11876 0.00053 0.00000 -0.00715 -0.00975 2.10901 A5 2.05581 -0.00037 0.00000 0.00118 0.00258 2.05839 A6 2.05581 -0.00037 0.00000 0.00134 0.00258 2.05839 A7 1.80827 0.00005 0.00000 -0.00581 -0.00594 1.80233 A8 2.08700 -0.00017 0.00000 0.00269 0.00328 2.09028 A9 2.07002 0.00026 0.00000 0.00655 0.01024 2.08026 A10 1.75901 0.00050 0.00000 -0.00175 -0.00086 1.75815 A11 1.60060 -0.00027 0.00000 -0.00273 -0.00047 1.60013 A12 2.00505 -0.00024 0.00000 -0.00401 -0.00996 1.99509 A13 1.80827 0.00005 0.00000 -0.00615 -0.00594 1.80233 A14 1.60060 -0.00027 0.00000 -0.00221 -0.00047 1.60013 A15 1.75901 0.00050 0.00000 -0.00214 -0.00086 1.75815 A16 2.07002 0.00026 0.00000 0.00619 0.01024 2.08026 A17 2.08700 -0.00017 0.00000 0.00311 0.00328 2.09028 A18 2.00505 -0.00024 0.00000 -0.00396 -0.00996 1.99509 A19 2.11876 0.00053 0.00000 -0.00715 -0.00975 2.10901 A20 2.05581 -0.00037 0.00000 0.00118 0.00258 2.05839 A21 2.05581 -0.00037 0.00000 0.00134 0.00258 2.05839 A22 2.07002 0.00026 0.00000 0.00655 0.01024 2.08026 A23 2.08700 -0.00017 0.00000 0.00269 0.00328 2.09028 A24 2.00505 -0.00024 0.00000 -0.00401 -0.00996 1.99509 A25 1.80827 0.00005 0.00000 -0.00615 -0.00594 1.80233 A26 1.75901 0.00050 0.00000 -0.00214 -0.00086 1.75815 A27 1.60060 -0.00027 0.00000 -0.00221 -0.00047 1.60013 A28 1.80827 0.00005 0.00000 -0.00581 -0.00594 1.80233 A29 1.60060 -0.00027 0.00000 -0.00273 -0.00047 1.60013 A30 1.75901 0.00050 0.00000 -0.00175 -0.00086 1.75815 D1 3.06258 0.00018 0.00000 0.01289 0.01391 3.07649 D2 0.27198 0.00092 0.00000 0.02742 0.02768 0.29966 D3 -0.61359 -0.00020 0.00000 0.02256 0.01828 -0.59531 D4 2.87900 0.00054 0.00000 0.03710 0.03205 2.91105 D5 -1.12489 0.00040 0.00000 -0.01462 -0.01759 -1.14249 D6 -3.06258 -0.00018 0.00000 -0.00966 -0.01391 -3.07649 D7 0.61359 0.00020 0.00000 -0.01911 -0.01828 0.59531 D8 1.66570 -0.00034 0.00000 -0.02919 -0.03136 1.63434 D9 -0.27198 -0.00092 0.00000 -0.02422 -0.02768 -0.29966 D10 -2.87900 -0.00054 0.00000 -0.03367 -0.03205 -2.91105 D11 0.00000 0.00000 0.00000 -0.00391 0.00000 0.00000 D12 2.09440 0.00020 0.00000 0.00082 0.00950 2.10390 D13 -2.16888 -0.00005 0.00000 -0.00401 -0.00092 -2.16980 D14 2.16888 0.00005 0.00000 -0.00399 0.00092 2.16980 D15 -2.01990 0.00025 0.00000 0.00075 0.01042 -2.00948 D16 0.00000 0.00000 0.00000 -0.00408 0.00000 0.00000 D17 -2.09440 -0.00020 0.00000 -0.00893 -0.00950 -2.10390 D18 0.00000 0.00000 0.00000 -0.00420 0.00000 0.00000 D19 2.01990 -0.00025 0.00000 -0.00902 -0.01042 2.00948 D20 1.12489 -0.00040 0.00000 0.01838 0.01759 1.14249 D21 -1.66570 0.00034 0.00000 0.03291 0.03136 -1.63434 D22 -0.61359 -0.00020 0.00000 0.02256 0.01828 -0.59531 D23 2.87900 0.00054 0.00000 0.03710 0.03205 2.91105 D24 3.06258 0.00018 0.00000 0.01289 0.01391 3.07649 D25 0.27198 0.00092 0.00000 0.02742 0.02768 0.29966 D26 0.61359 0.00020 0.00000 -0.01911 -0.01828 0.59531 D27 -3.06258 -0.00018 0.00000 -0.00966 -0.01391 -3.07649 D28 -2.87900 -0.00054 0.00000 -0.03367 -0.03205 -2.91105 D29 -0.27198 -0.00092 0.00000 -0.02422 -0.02768 -0.29966 D30 1.12489 -0.00040 0.00000 0.01838 0.01759 1.14249 D31 -1.66570 0.00034 0.00000 0.03291 0.03136 -1.63434 D32 0.00000 0.00000 0.00000 -0.00391 0.00000 0.00000 D33 -2.09440 -0.00020 0.00000 -0.00893 -0.00950 -2.10390 D34 2.16888 0.00005 0.00000 -0.00399 0.00092 2.16980 D35 -2.16888 -0.00005 0.00000 -0.00401 -0.00092 -2.16980 D36 2.01990 -0.00025 0.00000 -0.00902 -0.01042 2.00948 D37 0.00000 0.00000 0.00000 -0.00408 0.00000 0.00000 D38 2.09440 0.00020 0.00000 0.00082 0.00950 2.10390 D39 0.00000 0.00000 0.00000 -0.00420 0.00000 0.00000 D40 -2.01990 0.00025 0.00000 0.00075 0.01042 -2.00948 D41 -1.12489 0.00040 0.00000 -0.01462 -0.01759 -1.14249 D42 1.66570 -0.00034 0.00000 -0.02919 -0.03136 1.63434 Item Value Threshold Converged? Maximum Force 0.001904 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.063192 0.001800 NO RMS Displacement 0.012404 0.001200 NO Predicted change in Energy=-8.644304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672523 2.700305 -0.235261 2 6 0 -1.416933 1.546380 -0.087465 3 6 0 -0.875694 0.426823 0.513521 4 6 0 0.667771 -0.156209 -0.837906 5 6 0 0.585260 0.790069 -1.840544 6 6 0 0.870942 2.117274 -1.586687 7 1 0 -1.089575 3.540503 -0.758356 8 1 0 -2.271089 1.411344 -0.729232 9 1 0 -0.016211 0.559583 -2.703557 10 1 0 1.631617 2.360706 -0.872526 11 1 0 0.743434 2.848099 -2.363303 12 1 0 0.042674 2.960916 0.518720 13 1 0 -1.448866 -0.479950 0.565797 14 1 0 -0.172695 0.550934 1.312458 15 1 0 1.416248 -0.049275 -0.078788 16 1 0 0.384144 -1.172354 -1.039149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381134 0.000000 3 C 2.402223 1.381134 0.000000 4 C 3.212358 2.794273 2.132736 0.000000 5 C 2.794273 2.766599 2.794273 1.381134 0.000000 6 C 2.132736 2.794273 3.212358 2.402223 1.381134 7 H 1.074009 2.129269 3.370226 4.093931 3.397219 8 H 2.112070 1.076885 2.112070 3.332555 3.127256 9 H 3.332555 3.127256 3.332555 2.112070 1.076885 10 H 2.414642 3.251631 3.456536 2.695377 2.121043 11 H 2.560340 3.397219 4.093931 3.370226 2.129269 12 H 1.071406 2.121043 2.695377 3.456536 3.251631 13 H 3.370226 2.129269 1.074009 2.560340 3.397219 14 H 2.695377 2.121043 1.071406 2.414642 3.251631 15 H 3.456536 3.251631 2.414642 1.071406 2.121043 16 H 4.093931 3.397219 2.560340 1.074009 2.129269 6 7 8 9 10 6 C 0.000000 7 H 2.560340 0.000000 8 H 3.332555 2.435188 0.000000 9 H 2.112070 3.717769 3.115755 0.000000 10 H 1.071406 2.968138 4.019071 3.051566 0.000000 11 H 1.074009 2.532825 3.717769 2.435188 1.802453 12 H 2.414642 1.802453 3.051566 4.019071 2.195576 13 H 4.093931 4.248119 2.435188 3.717769 4.430291 14 H 3.456536 3.750528 3.051566 4.019071 3.362286 15 H 2.695377 4.430291 4.019071 3.051566 2.546451 16 H 3.370226 4.945879 3.717769 2.435188 3.750528 11 12 13 14 15 11 H 0.000000 12 H 2.968138 0.000000 13 H 4.945879 3.750528 0.000000 14 H 4.430291 2.546451 1.802453 0.000000 15 H 3.750528 3.362286 2.968138 2.195576 0.000000 16 H 4.248119 4.430291 2.532825 2.968138 1.802453 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 1.201112 1.066368 0.181492 2 6 0 0.000000 1.383300 -0.422178 3 6 0 -1.201112 1.066368 0.181492 4 6 0 -1.201112 -1.066368 0.181492 5 6 0 0.000000 -1.383300 -0.422178 6 6 0 1.201112 -1.066368 0.181492 7 1 0 2.124060 1.266412 -0.330019 8 1 0 0.000000 1.557877 -1.484818 9 1 0 0.000000 -1.557877 -1.484818 10 1 0 1.273226 -1.097788 1.250007 11 1 0 2.124060 -1.266412 -0.330019 12 1 0 1.273226 1.097788 1.250007 13 1 0 -2.124060 1.266412 -0.330019 14 1 0 -1.273226 1.097788 1.250007 15 1 0 -1.273226 -1.097788 1.250007 16 1 0 -2.124060 -1.266412 -0.330019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527354 3.7783256 2.3986416 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 229.2711540059 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) = -231.602628408 A.U. after 9 cycles Convg = 0.8211D-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 -0.002575455 0.001671461 -0.003295701 2 6 0.001022712 0.001069508 0.003524785 3 6 -0.002979957 -0.002854910 -0.001804920 4 6 -0.002643517 -0.002981997 -0.002099500 5 6 0.003607407 0.000093161 0.001261678 6 6 -0.002239015 0.001544374 -0.003590280 7 1 -0.000502229 -0.000089617 -0.000082555 8 1 0.000912974 -0.000018784 0.000190689 9 1 0.000124104 0.000279205 0.000881408 10 1 0.001467064 -0.000431791 0.001735328 11 1 -0.000087326 -0.000246343 -0.000445836 12 1 0.001351053 -0.000387969 0.001836905 13 1 -0.000485050 0.000102614 -0.000145867 14 1 0.001490685 0.001174512 0.001322295 15 1 0.001606696 0.001130689 0.001220718 16 1 -0.000070147 -0.000054112 -0.000509148 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607407 RMS 0.001674505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002701020 RMS 0.000805144 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 0.01379 0.01404 0.01978 0.02037 Eigenvalues --- 0.04007 0.04109 0.05259 0.05336 0.06056 Eigenvalues --- 0.06247 0.06410 0.06502 0.06574 0.06737 Eigenvalues --- 0.07659 0.07863 0.08189 0.08270 0.08646 Eigenvalues --- 0.09803 0.10302 0.14957 0.14977 0.15892 Eigenvalues --- 0.18130 0.19137 0.29237 0.34429 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.36704 0.38454 0.38544 0.40530 Eigenvalues --- 0.42209 0.485621000.000001000.000001000.00000 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 0.21817 0.21817 0.21514 0.21514 0.21514 D36 D16 D37 D12 D38 1 0.21514 0.21210 0.21210 0.21079 0.21079 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05332 0.00309 0.00000 0.00585 2 R2 0.00409 0.00000 0.00034 0.01379 3 R3 0.00301 0.00000 0.00000 0.01404 4 R4 -0.05332 -0.00309 0.00000 0.01978 5 R5 0.00000 0.00000 -0.00082 0.02037 6 R6 0.58225 0.00000 0.00000 0.04007 7 R7 -0.00409 0.00000 0.00000 0.04109 8 R8 -0.00301 0.00000 0.00000 0.05259 9 R9 -0.05332 0.00309 0.00000 0.05336 10 R10 -0.00301 0.00000 -0.00103 0.06056 11 R11 -0.00409 0.00000 0.00000 0.06247 12 R12 0.05332 -0.00309 0.00000 0.06410 13 R13 0.00000 0.00000 -0.00131 0.06502 14 R14 0.00301 0.00000 0.00000 0.06574 15 R15 0.00409 0.00000 0.00000 0.06737 16 R16 -0.58225 0.00000 0.00066 0.07659 17 A1 -0.04382 -0.01100 0.00000 0.07863 18 A2 -0.01475 0.00939 0.00000 0.08189 19 A3 -0.02074 -0.00120 0.00000 0.08270 20 A4 0.00000 0.00000 0.00000 0.08646 21 A5 -0.00716 0.00441 0.00000 0.09803 22 A6 0.00716 -0.00441 0.00015 0.10302 23 A7 -0.10978 -0.00904 0.00000 0.14957 24 A8 0.04382 0.01100 0.00000 0.14977 25 A9 0.01475 -0.00939 0.00000 0.15892 26 A10 -0.04223 -0.01014 -0.00075 0.18130 27 A11 -0.00050 0.01362 0.00000 0.19137 28 A12 0.02074 0.00120 0.00422 0.29237 29 A13 -0.10978 0.00904 -0.00091 0.34429 30 A14 -0.00050 -0.01362 0.00000 0.34437 31 A15 -0.04223 0.01014 0.00000 0.34437 32 A16 0.01475 0.00939 0.00000 0.34437 33 A17 0.04382 -0.01100 0.00000 0.34441 34 A18 0.02074 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00716 0.00441 0.00000 0.34598 37 A21 -0.00716 -0.00441 0.00334 0.36704 38 A22 -0.01475 -0.00939 -0.00462 0.38454 39 A23 -0.04382 0.01100 0.00000 0.38544 40 A24 -0.02074 0.00120 0.00000 0.40530 41 A25 0.10978 0.00904 0.00000 0.42209 42 A26 0.04223 0.01014 -0.00116 0.48562 43 A27 0.00050 -0.01362 0.000001000.00000 44 A28 0.10978 -0.00904 0.000001000.00000 45 A29 0.00050 0.01362 0.000001000.00000 46 A30 0.04223 -0.01014 0.000001000.00000 47 D1 0.16565 -0.08356 0.000001000.00000 48 D2 0.16420 -0.08267 0.000001000.00000 49 D3 -0.00555 -0.08972 0.000001000.00000 50 D4 -0.00700 -0.08882 0.000001000.00000 51 D5 0.05669 -0.09735 0.000001000.00000 52 D6 0.16565 -0.08356 0.000001000.00000 53 D7 -0.00555 -0.08972 0.000001000.00000 54 D8 0.05524 -0.09645 0.000001000.00000 55 D9 0.16420 -0.08267 0.000001000.00000 56 D10 -0.00700 -0.08882 0.000001000.00000 57 D11 0.00000 0.20340 0.000001000.00000 58 D12 -0.00379 0.21079 0.000001000.00000 59 D13 0.01223 0.20775 0.000001000.00000 60 D14 -0.01223 0.20775 0.000001000.00000 61 D15 -0.01602 0.21514 0.000001000.00000 62 D16 0.00000 0.21210 0.000001000.00000 63 D17 0.00379 0.21079 0.000001000.00000 64 D18 0.00000 0.21817 0.000001000.00000 65 D19 0.01602 0.21514 0.000001000.00000 66 D20 -0.05669 -0.09735 0.000001000.00000 67 D21 -0.05524 -0.09645 0.000001000.00000 68 D22 0.00555 -0.08972 0.000001000.00000 69 D23 0.00700 -0.08882 0.000001000.00000 70 D24 -0.16565 -0.08356 0.000001000.00000 71 D25 -0.16420 -0.08267 0.000001000.00000 72 D26 0.00555 -0.08972 0.000001000.00000 73 D27 -0.16565 -0.08356 0.000001000.00000 74 D28 0.00700 -0.08882 0.000001000.00000 75 D29 -0.16420 -0.08267 0.000001000.00000 76 D30 0.05669 -0.09735 0.000001000.00000 77 D31 0.05524 -0.09645 0.000001000.00000 78 D32 0.00000 0.20340 0.000001000.00000 79 D33 -0.00379 0.21079 0.000001000.00000 80 D34 0.01223 0.20775 0.000001000.00000 81 D35 -0.01223 0.20775 0.000001000.00000 82 D36 -0.01602 0.21514 0.000001000.00000 83 D37 0.00000 0.21210 0.000001000.00000 84 D38 0.00379 0.21079 0.000001000.00000 85 D39 0.00000 0.21817 0.000001000.00000 86 D40 0.01602 0.21514 0.000001000.00000 87 D41 -0.05669 -0.09735 0.000001000.00000 88 D42 -0.05524 -0.09645 0.000001000.00000 RFO step: Lambda0=5.847896617D-03 Lambda=-2.45510291D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00559885 RMS(Int)= 0.00002603 Iteration 2 RMS(Cart)= 0.00003232 RMS(Int)= 0.00001136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001136 ClnCor: largest displacement from symmetrization is 6.59D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60997 0.00051 0.00000 0.00129 0.00125 2.61122 R2 2.02958 0.00017 0.00000 -0.00004 -0.00004 2.02954 R3 2.02466 0.00210 0.00000 0.00492 0.00520 2.02987 R4 2.60997 0.00051 0.00000 0.00128 0.00125 2.61122 R5 2.03502 -0.00084 0.00000 -0.00105 -0.00105 2.03397 R6 4.03029 0.00122 0.00000 0.01756 0.01760 4.04789 R7 2.02958 0.00017 0.00000 -0.00004 -0.00004 2.02954 R8 2.02466 0.00210 0.00000 0.00492 0.00520 2.02987 R9 2.60997 0.00051 0.00000 0.00129 0.00125 2.61122 R10 2.02466 0.00210 0.00000 0.00492 0.00520 2.02987 R11 2.02958 0.00017 0.00000 -0.00004 -0.00004 2.02954 R12 2.60997 0.00051 0.00000 0.00128 0.00125 2.61122 R13 2.03502 -0.00084 0.00000 -0.00105 -0.00105 2.03397 R14 2.02466 0.00210 0.00000 0.00492 0.00520 2.02987 R15 2.02958 0.00017 0.00000 -0.00004 -0.00004 2.02954 R16 4.03029 0.00122 0.00000 0.01756 0.01760 4.04789 A1 2.09028 -0.00003 0.00000 0.00181 0.00179 2.09207 A2 2.08026 -0.00050 0.00000 -0.00531 -0.00551 2.07475 A3 1.99509 0.00044 0.00000 0.00806 0.00831 2.00340 A4 2.10901 0.00270 0.00000 0.01300 0.01310 2.12211 A5 2.05839 -0.00140 0.00000 -0.00491 -0.00499 2.05340 A6 2.05839 -0.00140 0.00000 -0.00492 -0.00499 2.05340 A7 1.80233 -0.00026 0.00000 -0.00292 -0.00291 1.79942 A8 2.09028 -0.00003 0.00000 0.00182 0.00179 2.09207 A9 2.08026 -0.00050 0.00000 -0.00533 -0.00551 2.07475 A10 1.75815 0.00063 0.00000 0.00019 0.00015 1.75830 A11 1.60013 -0.00018 0.00000 -0.00618 -0.00630 1.59382 A12 1.99509 0.00044 0.00000 0.00806 0.00831 2.00340 A13 1.80233 -0.00026 0.00000 -0.00290 -0.00291 1.79942 A14 1.60013 -0.00018 0.00000 -0.00620 -0.00630 1.59382 A15 1.75815 0.00063 0.00000 0.00021 0.00015 1.75830 A16 2.08026 -0.00050 0.00000 -0.00531 -0.00551 2.07475 A17 2.09028 -0.00003 0.00000 0.00181 0.00179 2.09207 A18 1.99509 0.00044 0.00000 0.00806 0.00831 2.00340 A19 2.10901 0.00270 0.00000 0.01300 0.01310 2.12211 A20 2.05839 -0.00140 0.00000 -0.00491 -0.00499 2.05340 A21 2.05839 -0.00140 0.00000 -0.00492 -0.00499 2.05340 A22 2.08026 -0.00050 0.00000 -0.00533 -0.00551 2.07475 A23 2.09028 -0.00003 0.00000 0.00182 0.00179 2.09207 A24 1.99509 0.00044 0.00000 0.00806 0.00831 2.00340 A25 1.80233 -0.00026 0.00000 -0.00290 -0.00291 1.79942 A26 1.75815 0.00063 0.00000 0.00021 0.00015 1.75830 A27 1.60013 -0.00018 0.00000 -0.00620 -0.00630 1.59382 A28 1.80233 -0.00026 0.00000 -0.00292 -0.00291 1.79942 A29 1.60013 -0.00018 0.00000 -0.00618 -0.00630 1.59382 A30 1.75815 0.00063 0.00000 0.00019 0.00015 1.75830 D1 3.07649 -0.00032 0.00000 -0.00198 -0.00202 3.07447 D2 0.29966 0.00027 0.00000 -0.01055 -0.01057 0.28909 D3 -0.59531 -0.00037 0.00000 0.00988 0.01005 -0.58525 D4 2.91105 0.00022 0.00000 0.00131 0.00151 2.91255 D5 -1.14249 0.00091 0.00000 0.00089 0.00100 -1.14148 D6 -3.07649 0.00032 0.00000 0.00184 0.00202 -3.07447 D7 0.59531 0.00037 0.00000 -0.01003 -0.01005 0.58525 D8 1.63434 0.00032 0.00000 0.00947 0.00955 1.64389 D9 -0.29966 -0.00027 0.00000 0.01042 0.01057 -0.28909 D10 -2.91105 -0.00022 0.00000 -0.00145 -0.00151 -2.91255 D11 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D12 2.10390 -0.00062 0.00000 -0.00768 -0.00803 2.09587 D13 -2.16980 -0.00013 0.00000 -0.00077 -0.00090 -2.17070 D14 2.16980 0.00013 0.00000 0.00111 0.00090 2.17070 D15 -2.00948 -0.00049 0.00000 -0.00673 -0.00713 -2.01661 D16 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 D17 -2.10390 0.00062 0.00000 0.00802 0.00803 -2.09587 D18 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 D19 2.00948 0.00049 0.00000 0.00708 0.00713 2.01661 D20 1.14249 -0.00091 0.00000 -0.00105 -0.00100 1.14148 D21 -1.63434 -0.00032 0.00000 -0.00962 -0.00955 -1.64389 D22 -0.59531 -0.00037 0.00000 0.00988 0.01005 -0.58525 D23 2.91105 0.00022 0.00000 0.00131 0.00151 2.91255 D24 3.07649 -0.00032 0.00000 -0.00198 -0.00202 3.07447 D25 0.29966 0.00027 0.00000 -0.01055 -0.01057 0.28909 D26 0.59531 0.00037 0.00000 -0.01003 -0.01005 0.58525 D27 -3.07649 0.00032 0.00000 0.00184 0.00202 -3.07447 D28 -2.91105 -0.00022 0.00000 -0.00145 -0.00151 -2.91255 D29 -0.29966 -0.00027 0.00000 0.01042 0.01057 -0.28909 D30 1.14249 -0.00091 0.00000 -0.00105 -0.00100 1.14148 D31 -1.63434 -0.00032 0.00000 -0.00962 -0.00955 -1.64389 D32 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D33 -2.10390 0.00062 0.00000 0.00802 0.00803 -2.09587 D34 2.16980 0.00013 0.00000 0.00111 0.00090 2.17070 D35 -2.16980 -0.00013 0.00000 -0.00077 -0.00090 -2.17070 D36 2.00948 0.00049 0.00000 0.00708 0.00713 2.01661 D37 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 D38 2.10390 -0.00062 0.00000 -0.00768 -0.00803 2.09587 D39 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 D40 -2.00948 -0.00049 0.00000 -0.00673 -0.00713 -2.01661 D41 -1.14249 0.00091 0.00000 0.00089 0.00100 -1.14148 D42 1.63434 0.00032 0.00000 0.00947 0.00955 1.64389 Item Value Threshold Converged? Maximum Force 0.002701 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.018733 0.001800 NO RMS Displacement 0.005623 0.001200 NO Predicted change in Energy=-1.229851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676479 2.706074 -0.234919 2 6 0 -1.414094 1.547497 -0.083303 3 6 0 -0.880499 0.423092 0.516991 4 6 0 0.669706 -0.162485 -0.840337 5 6 0 0.589384 0.790700 -1.837508 6 6 0 0.873726 2.120497 -1.592247 7 1 0 -1.097093 3.542969 -0.760411 8 1 0 -2.271789 1.414505 -0.719823 9 1 0 -0.006298 0.558735 -2.703442 10 1 0 1.631495 2.364442 -0.871072 11 1 0 0.742883 2.847934 -2.371456 12 1 0 0.045492 2.963541 0.517600 13 1 0 -1.456779 -0.481910 0.565201 14 1 0 -0.170397 0.547745 1.313253 15 1 0 1.415606 -0.051355 -0.075418 16 1 0 0.383197 -1.176945 -1.045845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381797 0.000000 3 C 2.412260 1.381797 0.000000 4 C 3.226047 2.799886 2.142050 0.000000 5 C 2.799886 2.768375 2.799886 1.381797 0.000000 6 C 2.142050 2.799886 3.226047 2.412260 1.381797 7 H 1.073988 2.130932 3.378210 4.105893 3.402841 8 H 2.109099 1.076330 2.109099 3.339733 3.134432 9 H 3.339733 3.134432 3.339733 2.109099 1.076330 10 H 2.418295 3.250168 3.464921 2.703950 2.120533 11 H 2.568950 3.402841 4.105893 3.378210 2.130932 12 H 1.074159 2.120533 2.703950 3.464921 3.250168 13 H 3.378210 2.130932 1.073988 2.568950 3.402841 14 H 2.703950 2.120533 1.074159 2.418295 3.250168 15 H 3.464921 3.250168 2.418295 1.074159 2.120533 16 H 4.105893 3.402841 2.568950 1.073988 2.130932 6 7 8 9 10 6 C 0.000000 7 H 2.568950 0.000000 8 H 3.339733 2.431444 0.000000 9 H 2.109099 3.724360 3.130421 0.000000 10 H 1.074159 2.974284 4.020061 3.049676 0.000000 11 H 1.073988 2.542450 3.724360 2.431444 1.809572 12 H 2.418295 1.809572 3.049676 4.020061 2.191514 13 H 4.105893 4.252796 2.431444 3.724360 4.438698 14 H 3.464921 3.759018 3.049676 4.020061 3.364295 15 H 2.703950 4.438698 4.020061 3.049676 2.552596 16 H 3.378210 4.954828 3.724360 2.431444 3.759018 11 12 13 14 15 11 H 0.000000 12 H 2.974284 0.000000 13 H 4.954828 3.759018 0.000000 14 H 4.438698 2.552596 1.809572 0.000000 15 H 3.759018 3.364295 2.974284 2.191514 0.000000 16 H 4.252796 4.438698 2.542450 2.974284 1.809572 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 1.206130 1.071025 0.179568 2 6 0 0.000000 1.384188 -0.417544 3 6 0 -1.206130 1.071025 0.179568 4 6 0 -1.206130 -1.071025 0.179568 5 6 0 0.000000 -1.384188 -0.417544 6 6 0 1.206130 -1.071025 0.179568 7 1 0 2.126398 1.271225 -0.336648 8 1 0 0.000000 1.565211 -1.478542 9 1 0 0.000000 -1.565211 -1.478542 10 1 0 1.276298 -1.095757 1.251147 11 1 0 2.126398 -1.271225 -0.336648 12 1 0 1.276298 1.095757 1.251147 13 1 0 -2.126398 1.271225 -0.336648 14 1 0 -1.276298 1.095757 1.251147 15 1 0 -1.276298 -1.095757 1.251147 16 1 0 -2.126398 -1.271225 -0.336648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5316390 3.7648320 2.3843185 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 228.8751750220 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) 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) = -231.602747868 A.U. after 9 cycles Convg = 0.3670D-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 -0.000117728 -0.001031145 -0.000825002 2 6 -0.000648505 0.000980307 0.002800489 3 6 0.000005531 0.000348121 -0.001279270 4 6 -0.001035813 0.000741479 -0.000367490 5 6 0.002987180 -0.000393043 -0.000382844 6 6 -0.001159072 -0.000637786 0.000086777 7 1 -0.000338747 -0.000147116 0.000366552 8 1 0.000478777 -0.000166697 -0.000376223 9 1 -0.000433751 0.000178003 0.000422768 10 1 0.000162607 -0.000029675 -0.000192720 11 1 0.000294063 -0.000386155 -0.000187523 12 1 -0.000196219 0.000105869 0.000121460 13 1 -0.000291023 0.000386918 0.000190666 14 1 -0.000203956 0.000019292 0.000149975 15 1 0.000154870 -0.000116252 -0.000164205 16 1 0.000341787 0.000147879 -0.000363410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002987180 RMS 0.000758529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001005180 RMS 0.000352662 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 --- 0.00585 0.01409 0.01668 0.01961 0.01970 Eigenvalues --- 0.04016 0.04062 0.05248 0.05363 0.06041 Eigenvalues --- 0.06276 0.06399 0.06564 0.06575 0.06726 Eigenvalues --- 0.07685 0.07866 0.08177 0.08270 0.08668 Eigenvalues --- 0.09775 0.10302 0.15026 0.15045 0.15835 Eigenvalues --- 0.18541 0.19195 0.27698 0.34420 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.36827 0.37745 0.38555 0.40580 Eigenvalues --- 0.42226 0.484791000.000001000.000001000.00000 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 0.21826 0.21826 0.21519 0.21519 0.21519 D36 D16 D37 D12 D38 1 0.21519 0.21213 0.21213 0.21077 0.21077 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 0.00304 0.00000 0.00585 2 R2 0.00409 0.00000 0.00000 0.01409 3 R3 0.00301 0.00000 -0.00004 0.01668 4 R4 -0.05325 -0.00304 0.00010 0.01961 5 R5 0.00000 0.00000 0.00000 0.01970 6 R6 0.58269 0.00000 0.00000 0.04016 7 R7 -0.00409 0.00000 0.00000 0.04062 8 R8 -0.00301 0.00000 0.00000 0.05248 9 R9 -0.05325 0.00304 0.00000 0.05363 10 R10 -0.00301 0.00000 -0.00003 0.06041 11 R11 -0.00409 0.00000 0.00000 0.06276 12 R12 0.05325 -0.00304 0.00000 0.06399 13 R13 0.00000 0.00000 0.00004 0.06564 14 R14 0.00301 0.00000 0.00000 0.06575 15 R15 0.00409 0.00000 0.00000 0.06726 16 R16 -0.58269 0.00000 -0.00009 0.07685 17 A1 -0.04352 -0.01102 0.00000 0.07866 18 A2 -0.01391 0.00951 0.00000 0.08177 19 A3 -0.02044 -0.00120 0.00000 0.08270 20 A4 0.00000 0.00000 0.00000 0.08668 21 A5 -0.00708 0.00425 0.00000 0.09775 22 A6 0.00708 -0.00425 -0.00010 0.10302 23 A7 -0.10981 -0.00894 0.00000 0.15026 24 A8 0.04352 0.01102 0.00000 0.15045 25 A9 0.01391 -0.00951 0.00000 0.15835 26 A10 -0.04255 -0.01019 -0.00144 0.18541 27 A11 -0.00054 0.01363 0.00000 0.19195 28 A12 0.02044 0.00120 0.00109 0.27698 29 A13 -0.10981 0.00894 -0.00023 0.34420 30 A14 -0.00054 -0.01363 0.00000 0.34437 31 A15 -0.04255 0.01019 0.00000 0.34437 32 A16 0.01391 0.00951 0.00000 0.34437 33 A17 0.04352 -0.01102 0.00000 0.34441 34 A18 0.02044 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00708 0.00425 0.00000 0.34598 37 A21 -0.00708 -0.00425 -0.00029 0.36827 38 A22 -0.01391 -0.00951 -0.00041 0.37745 39 A23 -0.04352 0.01102 0.00000 0.38555 40 A24 -0.02044 0.00120 0.00000 0.40580 41 A25 0.10981 0.00894 0.00000 0.42226 42 A26 0.04255 0.01019 -0.00271 0.48479 43 A27 0.00054 -0.01363 0.000001000.00000 44 A28 0.10981 -0.00894 0.000001000.00000 45 A29 0.00054 0.01363 0.000001000.00000 46 A30 0.04255 -0.01019 0.000001000.00000 47 D1 0.16556 -0.08355 0.000001000.00000 48 D2 0.16418 -0.08272 0.000001000.00000 49 D3 -0.00566 -0.08959 0.000001000.00000 50 D4 -0.00704 -0.08876 0.000001000.00000 51 D5 0.05582 -0.09737 0.000001000.00000 52 D6 0.16556 -0.08355 0.000001000.00000 53 D7 -0.00566 -0.08959 0.000001000.00000 54 D8 0.05444 -0.09655 0.000001000.00000 55 D9 0.16418 -0.08272 0.000001000.00000 56 D10 -0.00704 -0.08876 0.000001000.00000 57 D11 0.00000 0.20329 0.000001000.00000 58 D12 -0.00342 0.21077 0.000001000.00000 59 D13 0.01245 0.20771 0.000001000.00000 60 D14 -0.01245 0.20771 0.000001000.00000 61 D15 -0.01588 0.21519 0.000001000.00000 62 D16 0.00000 0.21213 0.000001000.00000 63 D17 0.00342 0.21077 0.000001000.00000 64 D18 0.00000 0.21826 0.000001000.00000 65 D19 0.01588 0.21519 0.000001000.00000 66 D20 -0.05582 -0.09737 0.000001000.00000 67 D21 -0.05444 -0.09655 0.000001000.00000 68 D22 0.00566 -0.08959 0.000001000.00000 69 D23 0.00704 -0.08876 0.000001000.00000 70 D24 -0.16556 -0.08355 0.000001000.00000 71 D25 -0.16418 -0.08272 0.000001000.00000 72 D26 0.00566 -0.08959 0.000001000.00000 73 D27 -0.16556 -0.08355 0.000001000.00000 74 D28 0.00704 -0.08876 0.000001000.00000 75 D29 -0.16418 -0.08272 0.000001000.00000 76 D30 0.05582 -0.09737 0.000001000.00000 77 D31 0.05444 -0.09655 0.000001000.00000 78 D32 0.00000 0.20329 0.000001000.00000 79 D33 -0.00342 0.21077 0.000001000.00000 80 D34 0.01245 0.20771 0.000001000.00000 81 D35 -0.01245 0.20771 0.000001000.00000 82 D36 -0.01588 0.21519 0.000001000.00000 83 D37 0.00000 0.21213 0.000001000.00000 84 D38 0.00342 0.21077 0.000001000.00000 85 D39 0.00000 0.21826 0.000001000.00000 86 D40 0.01588 0.21519 0.000001000.00000 87 D41 -0.05582 -0.09737 0.000001000.00000 88 D42 -0.05444 -0.09655 0.000001000.00000 RFO step: Lambda0=5.847359654D-03 Lambda=-3.22016304D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225315 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 ClnCor: largest displacement from symmetrization is 2.90D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 -0.00101 0.00000 -0.00172 -0.00156 2.60966 R2 2.02954 -0.00016 0.00000 -0.00040 -0.00040 2.02914 R3 2.02987 -0.00002 0.00000 0.00005 -0.00120 2.02867 R4 2.61122 -0.00101 0.00000 -0.00170 -0.00156 2.60966 R5 2.03397 -0.00014 0.00000 0.00031 0.00031 2.03427 R6 4.04789 0.00091 0.00000 0.00566 0.00549 4.05338 R7 2.02954 -0.00016 0.00000 -0.00040 -0.00040 2.02914 R8 2.02987 -0.00002 0.00000 0.00005 -0.00120 2.02867 R9 2.61122 -0.00101 0.00000 -0.00172 -0.00156 2.60966 R10 2.02987 -0.00002 0.00000 0.00005 -0.00120 2.02867 R11 2.02954 -0.00016 0.00000 -0.00040 -0.00040 2.02914 R12 2.61122 -0.00101 0.00000 -0.00170 -0.00156 2.60966 R13 2.03397 -0.00014 0.00000 0.00031 0.00031 2.03427 R14 2.02987 -0.00002 0.00000 0.00005 -0.00120 2.02867 R15 2.02954 -0.00016 0.00000 -0.00040 -0.00040 2.02914 R16 4.04789 0.00091 0.00000 0.00566 0.00549 4.05338 A1 2.09207 -0.00030 0.00000 -0.00150 -0.00147 2.09060 A2 2.07475 0.00001 0.00000 0.00054 0.00129 2.07604 A3 2.00340 0.00004 0.00000 0.00038 -0.00072 2.00268 A4 2.12211 0.00009 0.00000 -0.00040 -0.00087 2.12124 A5 2.05340 -0.00013 0.00000 0.00005 0.00032 2.05372 A6 2.05340 -0.00013 0.00000 0.00008 0.00032 2.05372 A7 1.79942 0.00025 0.00000 0.00110 0.00109 1.80050 A8 2.09207 -0.00030 0.00000 -0.00158 -0.00147 2.09060 A9 2.07475 0.00001 0.00000 0.00060 0.00129 2.07604 A10 1.75830 0.00037 0.00000 0.00149 0.00165 1.75995 A11 1.59382 -0.00012 0.00000 -0.00133 -0.00092 1.59290 A12 2.00340 0.00004 0.00000 0.00037 -0.00072 2.00268 A13 1.79942 0.00025 0.00000 0.00103 0.00109 1.80050 A14 1.59382 -0.00012 0.00000 -0.00123 -0.00092 1.59290 A15 1.75830 0.00037 0.00000 0.00142 0.00165 1.75995 A16 2.07475 0.00001 0.00000 0.00054 0.00129 2.07604 A17 2.09207 -0.00030 0.00000 -0.00150 -0.00147 2.09060 A18 2.00340 0.00004 0.00000 0.00038 -0.00072 2.00268 A19 2.12211 0.00009 0.00000 -0.00040 -0.00087 2.12124 A20 2.05340 -0.00013 0.00000 0.00005 0.00032 2.05372 A21 2.05340 -0.00013 0.00000 0.00008 0.00032 2.05372 A22 2.07475 0.00001 0.00000 0.00060 0.00129 2.07604 A23 2.09207 -0.00030 0.00000 -0.00158 -0.00147 2.09060 A24 2.00340 0.00004 0.00000 0.00037 -0.00072 2.00268 A25 1.79942 0.00025 0.00000 0.00103 0.00109 1.80050 A26 1.75830 0.00037 0.00000 0.00142 0.00165 1.75995 A27 1.59382 -0.00012 0.00000 -0.00123 -0.00092 1.59290 A28 1.79942 0.00025 0.00000 0.00110 0.00109 1.80050 A29 1.59382 -0.00012 0.00000 -0.00133 -0.00092 1.59290 A30 1.75830 0.00037 0.00000 0.00149 0.00165 1.75995 D1 3.07447 -0.00007 0.00000 0.00015 0.00034 3.07482 D2 0.28909 0.00052 0.00000 0.00096 0.00101 0.29011 D3 -0.58525 -0.00058 0.00000 -0.00098 -0.00175 -0.58701 D4 2.91255 0.00001 0.00000 -0.00016 -0.00108 2.91147 D5 -1.14148 0.00057 0.00000 0.00234 0.00178 -1.13970 D6 -3.07447 0.00007 0.00000 0.00045 -0.00034 -3.07482 D7 0.58525 0.00058 0.00000 0.00161 0.00175 0.58701 D8 1.64389 -0.00002 0.00000 0.00151 0.00111 1.64500 D9 -0.28909 -0.00052 0.00000 -0.00038 -0.00101 -0.29011 D10 -2.91255 -0.00001 0.00000 0.00079 0.00108 -2.91147 D11 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 D12 2.09587 0.00002 0.00000 -0.00035 0.00126 2.09713 D13 -2.17070 0.00008 0.00000 -0.00006 0.00051 -2.17019 D14 2.17070 -0.00008 0.00000 -0.00142 -0.00051 2.17019 D15 -2.01661 -0.00006 0.00000 -0.00104 0.00075 -2.01587 D16 0.00000 0.00000 0.00000 -0.00075 0.00000 0.00000 D17 -2.09587 -0.00002 0.00000 -0.00115 -0.00126 -2.09713 D18 0.00000 0.00000 0.00000 -0.00078 0.00000 0.00000 D19 2.01661 0.00006 0.00000 -0.00049 -0.00075 2.01587 D20 1.14148 -0.00057 0.00000 -0.00165 -0.00178 1.13970 D21 -1.64389 0.00002 0.00000 -0.00083 -0.00111 -1.64500 D22 -0.58525 -0.00058 0.00000 -0.00098 -0.00175 -0.58701 D23 2.91255 0.00001 0.00000 -0.00016 -0.00108 2.91147 D24 3.07447 -0.00007 0.00000 0.00015 0.00034 3.07482 D25 0.28909 0.00052 0.00000 0.00096 0.00101 0.29011 D26 0.58525 0.00058 0.00000 0.00161 0.00175 0.58701 D27 -3.07447 0.00007 0.00000 0.00045 -0.00034 -3.07482 D28 -2.91255 -0.00001 0.00000 0.00079 0.00108 -2.91147 D29 -0.28909 -0.00052 0.00000 -0.00038 -0.00101 -0.29011 D30 1.14148 -0.00057 0.00000 -0.00165 -0.00178 1.13970 D31 -1.64389 0.00002 0.00000 -0.00083 -0.00111 -1.64500 D32 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 D33 -2.09587 -0.00002 0.00000 -0.00115 -0.00126 -2.09713 D34 2.17070 -0.00008 0.00000 -0.00142 -0.00051 2.17019 D35 -2.17070 0.00008 0.00000 -0.00006 0.00051 -2.17019 D36 2.01661 0.00006 0.00000 -0.00049 -0.00075 2.01587 D37 0.00000 0.00000 0.00000 -0.00075 0.00000 0.00000 D38 2.09587 0.00002 0.00000 -0.00035 0.00126 2.09713 D39 0.00000 0.00000 0.00000 -0.00078 0.00000 0.00000 D40 -2.01661 -0.00006 0.00000 -0.00104 0.00075 -2.01587 D41 -1.14148 0.00057 0.00000 0.00234 0.00178 -1.13970 D42 1.64389 -0.00002 0.00000 0.00151 0.00111 1.64500 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.007123 0.001800 NO RMS Displacement 0.002230 0.001200 NO Predicted change in Energy=-1.419418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677438 2.705556 -0.233497 2 6 0 -1.415524 1.548379 -0.081015 3 6 0 -0.881286 0.424495 0.517781 4 6 0 0.671022 -0.161877 -0.841389 5 6 0 0.591899 0.790091 -1.838674 6 6 0 0.874870 2.119184 -1.592666 7 1 0 -1.099495 3.542173 -0.757836 8 1 0 -2.274317 1.415850 -0.716424 9 1 0 -0.002529 0.557701 -2.705556 10 1 0 1.631546 2.364538 -0.871765 11 1 0 0.745043 2.845414 -2.372876 12 1 0 0.044892 2.963883 0.517477 13 1 0 -1.458883 -0.479376 0.566678 14 1 0 -0.171050 0.547498 1.313324 15 1 0 1.415604 -0.051848 -0.075918 16 1 0 0.385655 -1.176135 -1.048362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380971 0.000000 3 C 2.410231 1.380971 0.000000 4 C 3.226460 2.803001 2.144955 0.000000 5 C 2.803001 2.773826 2.803001 1.380971 0.000000 6 C 2.144955 2.803001 3.226460 2.410231 1.380971 7 H 1.073775 2.129126 3.375608 4.106299 3.406314 8 H 2.108692 1.076492 2.108692 3.343630 3.141053 9 H 3.343630 3.141053 3.343630 2.108692 1.076492 10 H 2.419728 3.252082 3.465390 2.703016 2.120061 11 H 2.572928 3.406314 4.106299 3.375608 2.129126 12 H 1.073524 2.120061 2.703016 3.465390 3.252082 13 H 3.375608 2.129126 1.073775 2.572928 3.406314 14 H 2.703016 2.120061 1.073524 2.419728 3.252082 15 H 3.465390 3.252082 2.419728 1.073524 2.120061 16 H 4.106299 3.406314 2.572928 1.073775 2.129126 6 7 8 9 10 6 C 0.000000 7 H 2.572928 0.000000 8 H 3.343630 2.429644 0.000000 9 H 2.108692 3.728809 3.139122 0.000000 10 H 1.073524 2.976305 4.022425 3.049204 0.000000 11 H 1.073775 2.548754 3.728809 2.429644 1.808443 12 H 2.419728 1.808443 3.049204 4.022425 2.192414 13 H 4.106299 4.249277 2.429644 3.728809 4.439338 14 H 3.465390 3.757631 3.049204 4.022425 3.365353 15 H 2.703016 4.439338 4.022425 3.049204 2.553218 16 H 3.375608 4.955049 3.728809 2.429644 3.757631 11 12 13 14 15 11 H 0.000000 12 H 2.976305 0.000000 13 H 4.955049 3.757631 0.000000 14 H 4.439338 2.553218 1.808443 0.000000 15 H 3.757631 3.365353 2.976305 2.192414 0.000000 16 H 4.249277 4.439338 2.548754 2.976305 1.808443 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 1.205115 1.072478 0.179481 2 6 0 0.000000 1.386913 -0.417100 3 6 0 -1.205115 1.072478 0.179481 4 6 0 -1.205115 -1.072478 0.179481 5 6 0 0.000000 -1.386913 -0.417100 6 6 0 1.205115 -1.072478 0.179481 7 1 0 2.124639 1.274377 -0.336955 8 1 0 0.000000 1.569561 -1.477983 9 1 0 0.000000 -1.569561 -1.477983 10 1 0 1.276609 -1.096207 1.250359 11 1 0 2.124639 -1.274377 -0.336955 12 1 0 1.276609 1.096207 1.250359 13 1 0 -2.124639 1.274377 -0.336955 14 1 0 -1.276609 1.096207 1.250359 15 1 0 -1.276609 -1.096207 1.250359 16 1 0 -2.124639 -1.274377 -0.336955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5383613 3.7543781 2.3815079 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 228.8446947042 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) 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) = -231.602767627 A.U. after 8 cycles Convg = 0.7203D-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 -0.000141294 -0.000195113 -0.001323609 2 6 -0.000579459 0.000724415 0.002042272 3 6 -0.000177826 -0.000603899 -0.001188974 4 6 -0.001320985 -0.000172080 -0.000188047 5 6 0.002187244 -0.000320684 -0.000380197 6 6 -0.001284454 0.000236706 -0.000322682 7 1 -0.000243156 0.000058537 0.000158737 8 1 0.000550741 -0.000136140 -0.000263918 9 1 -0.000322077 0.000193560 0.000500304 10 1 0.000420096 -0.000016860 0.000220927 11 1 0.000180296 -0.000101419 -0.000212029 12 1 0.000176005 0.000075344 0.000434649 13 1 -0.000240679 0.000086256 0.000149607 14 1 0.000184342 0.000168640 0.000403921 15 1 0.000428433 0.000076437 0.000190199 16 1 0.000182773 -0.000073700 -0.000221159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002187244 RMS 0.000634741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000607905 RMS 0.000228023 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 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 --- 0.00583 0.01407 0.01598 0.01970 0.03960 Eigenvalues --- 0.04013 0.04063 0.05248 0.05281 0.05360 Eigenvalues --- 0.06280 0.06403 0.06490 0.06572 0.06728 Eigenvalues --- 0.07189 0.07858 0.08179 0.08274 0.08674 Eigenvalues --- 0.09705 0.09786 0.10549 0.15021 0.15040 Eigenvalues --- 0.15849 0.19195 0.23901 0.34384 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35393 0.37510 0.38570 0.40581 Eigenvalues --- 0.42221 0.477661000.000001000.000001000.00000 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 0.21830 0.21830 0.21522 0.21522 0.21522 D19 D37 D16 D38 D12 1 0.21522 0.21215 0.21215 0.21089 0.21089 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05326 0.00303 0.00000 0.00583 2 R2 0.00409 0.00000 0.00000 0.01407 3 R3 0.00301 0.00000 -0.00009 0.01598 4 R4 -0.05326 -0.00303 0.00000 0.01970 5 R5 0.00000 0.00000 -0.00034 0.03960 6 R6 0.58269 0.00000 0.00000 0.04013 7 R7 -0.00409 0.00000 0.00000 0.04063 8 R8 -0.00301 0.00000 0.00000 0.05248 9 R9 -0.05326 0.00303 0.00034 0.05281 10 R10 -0.00301 0.00000 0.00000 0.05360 11 R11 -0.00409 0.00000 0.00000 0.06280 12 R12 0.05326 -0.00303 0.00000 0.06403 13 R13 0.00000 0.00000 0.00007 0.06490 14 R14 0.00301 0.00000 0.00000 0.06572 15 R15 0.00409 0.00000 0.00000 0.06728 16 R16 -0.58269 0.00000 -0.00055 0.07189 17 A1 -0.04373 -0.01095 0.00000 0.07858 18 A2 -0.01397 0.00946 0.00000 0.08179 19 A3 -0.02048 -0.00119 0.00000 0.08274 20 A4 0.00000 0.00000 0.00000 0.08674 21 A5 -0.00706 0.00426 0.00116 0.09705 22 A6 0.00706 -0.00426 0.00000 0.09786 23 A7 -0.10988 -0.00890 0.00069 0.10549 24 A8 0.04373 0.01095 0.00000 0.15021 25 A9 0.01397 -0.00946 0.00000 0.15040 26 A10 -0.04262 -0.01018 0.00000 0.15849 27 A11 -0.00044 0.01362 0.00000 0.19195 28 A12 0.02048 0.00119 0.00090 0.23901 29 A13 -0.10988 0.00890 -0.00020 0.34384 30 A14 -0.00044 -0.01362 0.00000 0.34437 31 A15 -0.04262 0.01018 0.00000 0.34437 32 A16 0.01397 0.00946 0.00000 0.34437 33 A17 0.04373 -0.01095 0.00000 0.34441 34 A18 0.02048 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00706 0.00426 0.00000 0.34598 37 A21 -0.00706 -0.00426 0.00005 0.35393 38 A22 -0.01397 -0.00946 -0.00116 0.37510 39 A23 -0.04373 0.01095 0.00000 0.38570 40 A24 -0.02048 0.00119 0.00000 0.40581 41 A25 0.10988 0.00890 0.00000 0.42221 42 A26 0.04262 0.01018 -0.00004 0.47766 43 A27 0.00044 -0.01362 0.000001000.00000 44 A28 0.10988 -0.00890 0.000001000.00000 45 A29 0.00044 0.01362 0.000001000.00000 46 A30 0.04262 -0.01018 0.000001000.00000 47 D1 0.16548 -0.08346 0.000001000.00000 48 D2 0.16410 -0.08262 0.000001000.00000 49 D3 -0.00570 -0.08942 0.000001000.00000 50 D4 -0.00708 -0.08859 0.000001000.00000 51 D5 0.05586 -0.09723 0.000001000.00000 52 D6 0.16548 -0.08346 0.000001000.00000 53 D7 -0.00570 -0.08942 0.000001000.00000 54 D8 0.05448 -0.09640 0.000001000.00000 55 D9 0.16410 -0.08262 0.000001000.00000 56 D10 -0.00708 -0.08859 0.000001000.00000 57 D11 0.00000 0.20348 0.000001000.00000 58 D12 -0.00334 0.21089 0.000001000.00000 59 D13 0.01261 0.20781 0.000001000.00000 60 D14 -0.01261 0.20781 0.000001000.00000 61 D15 -0.01595 0.21522 0.000001000.00000 62 D16 0.00000 0.21215 0.000001000.00000 63 D17 0.00334 0.21089 0.000001000.00000 64 D18 0.00000 0.21830 0.000001000.00000 65 D19 0.01595 0.21522 0.000001000.00000 66 D20 -0.05586 -0.09723 0.000001000.00000 67 D21 -0.05448 -0.09640 0.000001000.00000 68 D22 0.00570 -0.08942 0.000001000.00000 69 D23 0.00708 -0.08859 0.000001000.00000 70 D24 -0.16548 -0.08346 0.000001000.00000 71 D25 -0.16410 -0.08262 0.000001000.00000 72 D26 0.00570 -0.08942 0.000001000.00000 73 D27 -0.16548 -0.08346 0.000001000.00000 74 D28 0.00708 -0.08859 0.000001000.00000 75 D29 -0.16410 -0.08262 0.000001000.00000 76 D30 0.05586 -0.09723 0.000001000.00000 77 D31 0.05448 -0.09640 0.000001000.00000 78 D32 0.00000 0.20348 0.000001000.00000 79 D33 -0.00334 0.21089 0.000001000.00000 80 D34 0.01261 0.20781 0.000001000.00000 81 D35 -0.01261 0.20781 0.000001000.00000 82 D36 -0.01595 0.21522 0.000001000.00000 83 D37 0.00000 0.21215 0.000001000.00000 84 D38 0.00334 0.21089 0.000001000.00000 85 D39 0.00000 0.21830 0.000001000.00000 86 D40 0.01595 0.21522 0.000001000.00000 87 D41 -0.05586 -0.09723 0.000001000.00000 88 D42 -0.05448 -0.09640 0.000001000.00000 RFO step: Lambda0=5.834946649D-03 Lambda=-3.54331420D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00554160 RMS(Int)= 0.00001544 Iteration 2 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 ClnCor: largest displacement from symmetrization is 2.92D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60966 -0.00001 0.00000 0.00089 0.00248 2.61214 R2 2.02914 0.00006 0.00000 0.00029 0.00029 2.02943 R3 2.02867 0.00044 0.00000 0.00103 -0.01151 2.01715 R4 2.60966 -0.00001 0.00000 0.00111 0.00248 2.61214 R5 2.03427 -0.00027 0.00000 -0.00004 -0.00005 2.03423 R6 4.05338 0.00033 0.00000 0.00226 0.00057 4.05394 R7 2.02914 0.00006 0.00000 0.00029 0.00029 2.02943 R8 2.02867 0.00044 0.00000 0.00103 -0.01151 2.01715 R9 2.60966 -0.00001 0.00000 0.00089 0.00248 2.61214 R10 2.02867 0.00044 0.00000 0.00103 -0.01151 2.01715 R11 2.02914 0.00006 0.00000 0.00029 0.00029 2.02943 R12 2.60966 -0.00001 0.00000 0.00111 0.00248 2.61214 R13 2.03427 -0.00027 0.00000 -0.00004 -0.00005 2.03423 R14 2.02867 0.00044 0.00000 0.00103 -0.01151 2.01715 R15 2.02914 0.00006 0.00000 0.00029 0.00029 2.02943 R16 4.05338 0.00033 0.00000 0.00226 0.00057 4.05394 A1 2.09060 -0.00011 0.00000 -0.00129 -0.00095 2.08965 A2 2.07604 -0.00007 0.00000 0.00002 0.00763 2.08367 A3 2.00268 0.00004 0.00000 -0.00080 -0.01193 1.99075 A4 2.12124 0.00061 0.00000 0.00250 -0.00221 2.11903 A5 2.05372 -0.00036 0.00000 -0.00213 0.00053 2.05425 A6 2.05372 -0.00036 0.00000 -0.00182 0.00053 2.05425 A7 1.80050 0.00004 0.00000 0.00208 0.00195 1.80246 A8 2.09060 -0.00011 0.00000 -0.00207 -0.00095 2.08965 A9 2.07604 -0.00007 0.00000 0.00070 0.00763 2.08367 A10 1.75995 0.00027 0.00000 0.00342 0.00498 1.76493 A11 1.59290 -0.00002 0.00000 -0.00100 0.00309 1.59599 A12 2.00268 0.00004 0.00000 -0.00089 -0.01193 1.99075 A13 1.80050 0.00004 0.00000 0.00145 0.00195 1.80246 A14 1.59290 -0.00002 0.00000 -0.00003 0.00309 1.59599 A15 1.75995 0.00027 0.00000 0.00269 0.00498 1.76493 A16 2.07604 -0.00007 0.00000 0.00002 0.00763 2.08367 A17 2.09060 -0.00011 0.00000 -0.00129 -0.00095 2.08965 A18 2.00268 0.00004 0.00000 -0.00080 -0.01193 1.99075 A19 2.12124 0.00061 0.00000 0.00250 -0.00221 2.11903 A20 2.05372 -0.00036 0.00000 -0.00213 0.00053 2.05425 A21 2.05372 -0.00036 0.00000 -0.00182 0.00053 2.05425 A22 2.07604 -0.00007 0.00000 0.00070 0.00763 2.08367 A23 2.09060 -0.00011 0.00000 -0.00207 -0.00095 2.08965 A24 2.00268 0.00004 0.00000 -0.00089 -0.01193 1.99075 A25 1.80050 0.00004 0.00000 0.00145 0.00195 1.80246 A26 1.75995 0.00027 0.00000 0.00269 0.00498 1.76493 A27 1.59290 -0.00002 0.00000 -0.00003 0.00309 1.59599 A28 1.80050 0.00004 0.00000 0.00208 0.00195 1.80246 A29 1.59290 -0.00002 0.00000 -0.00100 0.00309 1.59599 A30 1.75995 0.00027 0.00000 0.00342 0.00498 1.76493 D1 3.07482 -0.00009 0.00000 0.00224 0.00427 3.07909 D2 0.29011 0.00035 0.00000 0.00722 0.00773 0.29784 D3 -0.58701 -0.00037 0.00000 -0.00236 -0.01022 -0.59722 D4 2.91147 0.00007 0.00000 0.00262 -0.00676 2.90471 D5 -1.13970 0.00040 0.00000 0.00849 0.00286 -1.13685 D6 -3.07482 0.00009 0.00000 0.00374 -0.00427 -3.07909 D7 0.58701 0.00037 0.00000 0.00876 0.01022 0.59722 D8 1.64500 -0.00004 0.00000 0.00344 -0.00060 1.64440 D9 -0.29011 -0.00035 0.00000 -0.00130 -0.00773 -0.29784 D10 -2.91147 -0.00007 0.00000 0.00372 0.00676 -2.90471 D11 0.00000 0.00000 0.00000 -0.00728 0.00000 0.00000 D12 2.09713 -0.00008 0.00000 -0.00703 0.00914 2.10627 D13 -2.17019 -0.00001 0.00000 -0.00755 -0.00181 -2.17200 D14 2.17019 0.00001 0.00000 -0.00732 0.00181 2.17200 D15 -2.01587 -0.00007 0.00000 -0.00708 0.01095 -2.00492 D16 0.00000 0.00000 0.00000 -0.00759 0.00000 0.00000 D17 -2.09713 0.00008 0.00000 -0.00806 -0.00914 -2.10627 D18 0.00000 0.00000 0.00000 -0.00781 0.00000 0.00000 D19 2.01587 0.00007 0.00000 -0.00832 -0.01095 2.00492 D20 1.13970 -0.00040 0.00000 -0.00153 -0.00286 1.13685 D21 -1.64500 0.00004 0.00000 0.00345 0.00060 -1.64440 D22 -0.58701 -0.00037 0.00000 -0.00236 -0.01022 -0.59722 D23 2.91147 0.00007 0.00000 0.00262 -0.00676 2.90471 D24 3.07482 -0.00009 0.00000 0.00224 0.00427 3.07909 D25 0.29011 0.00035 0.00000 0.00722 0.00773 0.29784 D26 0.58701 0.00037 0.00000 0.00876 0.01022 0.59722 D27 -3.07482 0.00009 0.00000 0.00374 -0.00427 -3.07909 D28 -2.91147 -0.00007 0.00000 0.00372 0.00676 -2.90471 D29 -0.29011 -0.00035 0.00000 -0.00130 -0.00773 -0.29784 D30 1.13970 -0.00040 0.00000 -0.00153 -0.00286 1.13685 D31 -1.64500 0.00004 0.00000 0.00345 0.00060 -1.64440 D32 0.00000 0.00000 0.00000 -0.00728 0.00000 0.00000 D33 -2.09713 0.00008 0.00000 -0.00806 -0.00914 -2.10627 D34 2.17019 0.00001 0.00000 -0.00732 0.00181 2.17200 D35 -2.17019 -0.00001 0.00000 -0.00755 -0.00181 -2.17200 D36 2.01587 0.00007 0.00000 -0.00832 -0.01095 2.00492 D37 0.00000 0.00000 0.00000 -0.00759 0.00000 0.00000 D38 2.09713 -0.00008 0.00000 -0.00703 0.00914 2.10627 D39 0.00000 0.00000 0.00000 -0.00781 0.00000 0.00000 D40 -2.01587 -0.00007 0.00000 -0.00708 0.01095 -2.00492 D41 -1.13970 0.00040 0.00000 0.00849 0.00286 -1.13685 D42 1.64500 -0.00004 0.00000 0.00344 -0.00060 1.64440 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.019710 0.001800 NO RMS Displacement 0.005685 0.001200 NO Predicted change in Energy= 1.684298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675419 2.706502 -0.231363 2 6 0 -1.416125 1.549628 -0.077385 3 6 0 -0.879335 0.424682 0.520164 4 6 0 0.673190 -0.161771 -0.839195 5 6 0 0.595751 0.789658 -1.838943 6 6 0 0.877106 2.120049 -1.590722 7 1 0 -1.099637 3.545295 -0.750776 8 1 0 -2.275176 1.417242 -0.712431 9 1 0 0.001726 0.557162 -2.706040 10 1 0 1.632157 2.371859 -0.879457 11 1 0 0.752760 2.845568 -2.372698 12 1 0 0.040705 2.973017 0.513986 13 1 0 -1.459151 -0.477659 0.574201 14 1 0 -0.176823 0.538880 1.315679 15 1 0 1.414629 -0.062277 -0.077763 16 1 0 0.393247 -1.177387 -1.047721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382285 0.000000 3 C 2.411033 1.382285 0.000000 4 C 3.227258 2.806150 2.145255 0.000000 5 C 2.806150 2.779980 2.806150 1.382285 0.000000 6 C 2.145255 2.806150 3.227258 2.411033 1.382285 7 H 1.073930 2.129861 3.376692 4.110119 3.413500 8 H 2.110175 1.076466 2.110175 3.346971 3.147239 9 H 3.346971 3.147239 3.346971 2.110175 1.076466 10 H 2.420106 3.257515 3.472467 2.709340 2.120875 11 H 2.577664 3.413500 4.110119 3.376692 2.129861 12 H 1.067431 2.120875 2.709340 3.472467 3.257515 13 H 3.376692 2.129861 1.073930 2.577664 3.413500 14 H 2.709340 2.120875 1.067431 2.420106 3.257515 15 H 3.472467 3.257515 2.420106 1.067431 2.120875 16 H 4.110119 3.413500 2.577664 1.073930 2.129861 6 7 8 9 10 6 C 0.000000 7 H 2.577664 0.000000 8 H 3.346971 2.431455 0.000000 9 H 2.110175 3.736977 3.146187 0.000000 10 H 1.067431 2.975938 4.025722 3.047596 0.000000 11 H 1.073930 2.559615 3.736977 2.431455 1.796527 12 H 2.420106 1.796527 3.047596 4.025722 2.199043 13 H 4.110119 4.250762 2.431455 3.736977 4.448490 14 H 3.472467 3.763025 3.047596 4.025722 3.383909 15 H 2.709340 4.448490 4.025722 3.047596 2.571974 16 H 3.376692 4.961916 3.736977 2.431455 3.763025 11 12 13 14 15 11 H 0.000000 12 H 2.975938 0.000000 13 H 4.961916 3.763025 0.000000 14 H 4.448490 2.571974 1.796527 0.000000 15 H 3.763025 3.383909 2.975938 2.199043 0.000000 16 H 4.250762 4.448490 2.559615 2.975938 1.796527 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 1.205516 1.072627 0.180071 2 6 0 0.000000 1.389990 -0.417193 3 6 0 -1.205516 1.072627 0.180071 4 6 0 -1.205516 -1.072627 0.180071 5 6 0 0.000000 -1.389990 -0.417193 6 6 0 1.205516 -1.072627 0.180071 7 1 0 2.125381 1.279807 -0.333983 8 1 0 0.000000 1.573094 -1.477972 9 1 0 0.000000 -1.573094 -1.477972 10 1 0 1.285987 -1.099521 1.244124 11 1 0 2.125381 -1.279807 -0.333983 12 1 0 1.285987 1.099521 1.244124 13 1 0 -2.125381 1.279807 -0.333983 14 1 0 -1.285987 1.099521 1.244124 15 1 0 -1.285987 -1.099521 1.244124 16 1 0 -2.125381 -1.279807 -0.333983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343931 3.7468756 2.3760878 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 228.7340954208 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) = -231.602574325 A.U. after 8 cycles Convg = 0.7961D-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 -0.004016023 -0.000454843 -0.004523338 2 6 0.001703187 0.000669309 0.002494320 3 6 -0.004124249 -0.001665891 -0.004124474 4 6 -0.004246107 -0.001619860 -0.004017778 5 6 0.002471640 0.000379032 0.001821478 6 6 -0.004137881 -0.000408813 -0.004416642 7 1 -0.000567063 -0.000379212 -0.000706294 8 1 0.000615225 -0.000102870 -0.000145406 9 1 -0.000203280 0.000206314 0.000571261 10 1 0.003396854 -0.000035824 0.004223822 11 1 -0.000770902 -0.000302213 -0.000527817 12 1 0.003698433 -0.000149743 0.003959766 13 1 -0.000535483 -0.000025833 -0.000822681 14 1 0.003878275 0.001862682 0.003296965 15 1 0.003576696 0.001976601 0.003561021 16 1 -0.000739322 0.000051165 -0.000644203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004523338 RMS 0.002451718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005208801 RMS 0.001211487 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 0.01302 0.01403 0.01680 0.01973 Eigenvalues --- 0.04003 0.04070 0.05000 0.05248 0.05332 Eigenvalues --- 0.06265 0.06413 0.06487 0.06569 0.06736 Eigenvalues --- 0.07394 0.07833 0.08179 0.08278 0.08673 Eigenvalues --- 0.09289 0.09817 0.10550 0.15000 0.15020 Eigenvalues --- 0.15880 0.19190 0.23193 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34460 Eigenvalues --- 0.34598 0.35624 0.38008 0.38568 0.40574 Eigenvalues --- 0.42214 0.484801000.000001000.000001000.00000 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 D40 1 0.21825 0.21825 0.21513 0.21513 0.21513 D15 D16 D37 D33 D17 1 0.21513 0.21202 0.21202 0.21094 0.21094 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 0.00303 0.00000 0.00583 2 R2 0.00409 0.00000 -0.00046 0.01302 3 R3 0.00301 0.00000 0.00000 0.01403 4 R4 -0.05325 -0.00303 0.00019 0.01680 5 R5 0.00000 0.00000 0.00000 0.01973 6 R6 0.58273 0.00000 0.00000 0.04003 7 R7 -0.00409 0.00000 0.00000 0.04070 8 R8 -0.00301 0.00000 0.00183 0.05000 9 R9 -0.05325 0.00303 0.00000 0.05248 10 R10 -0.00301 0.00000 0.00000 0.05332 11 R11 -0.00409 0.00000 0.00000 0.06265 12 R12 0.05325 -0.00303 0.00000 0.06413 13 R13 0.00000 0.00000 -0.00129 0.06487 14 R14 0.00301 0.00000 0.00000 0.06569 15 R15 0.00409 0.00000 0.00000 0.06736 16 R16 -0.58273 0.00000 0.00032 0.07394 17 A1 -0.04443 -0.01086 0.00000 0.07833 18 A2 -0.01462 0.00937 0.00000 0.08179 19 A3 -0.02070 -0.00117 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08673 21 A5 -0.00695 0.00431 0.00129 0.09289 22 A6 0.00695 -0.00431 0.00000 0.09817 23 A7 -0.10979 -0.00880 0.00024 0.10550 24 A8 0.04443 0.01086 0.00000 0.15000 25 A9 0.01462 -0.00937 0.00000 0.15020 26 A10 -0.04266 -0.01013 0.00000 0.15880 27 A11 0.00021 0.01364 0.00000 0.19190 28 A12 0.02070 0.00117 0.00166 0.23193 29 A13 -0.10979 0.00880 0.00000 0.34437 30 A14 0.00021 -0.01364 0.00000 0.34437 31 A15 -0.04266 0.01013 0.00000 0.34437 32 A16 0.01462 0.00937 0.00000 0.34441 33 A17 0.04443 -0.01086 0.00000 0.34441 34 A18 0.02070 -0.00117 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00148 0.34460 36 A20 0.00695 0.00431 0.00000 0.34598 37 A21 -0.00695 -0.00431 0.00265 0.35624 38 A22 -0.01462 -0.00937 0.00980 0.38008 39 A23 -0.04443 0.01086 0.00000 0.38568 40 A24 -0.02070 0.00117 0.00000 0.40574 41 A25 0.10979 0.00880 0.00000 0.42214 42 A26 0.04266 0.01013 -0.00375 0.48480 43 A27 -0.00021 -0.01364 0.000001000.00000 44 A28 0.10979 -0.00880 0.000001000.00000 45 A29 -0.00021 0.01364 0.000001000.00000 46 A30 0.04266 -0.01013 0.000001000.00000 47 D1 0.16529 -0.08356 0.000001000.00000 48 D2 0.16392 -0.08271 0.000001000.00000 49 D3 -0.00594 -0.08941 0.000001000.00000 50 D4 -0.00731 -0.08855 0.000001000.00000 51 D5 0.05589 -0.09723 0.000001000.00000 52 D6 0.16529 -0.08356 0.000001000.00000 53 D7 -0.00594 -0.08941 0.000001000.00000 54 D8 0.05452 -0.09637 0.000001000.00000 55 D9 0.16392 -0.08271 0.000001000.00000 56 D10 -0.00731 -0.08855 0.000001000.00000 57 D11 0.00000 0.20364 0.000001000.00000 58 D12 -0.00330 0.21094 0.000001000.00000 59 D13 0.01291 0.20783 0.000001000.00000 60 D14 -0.01291 0.20783 0.000001000.00000 61 D15 -0.01621 0.21513 0.000001000.00000 62 D16 0.00000 0.21202 0.000001000.00000 63 D17 0.00330 0.21094 0.000001000.00000 64 D18 0.00000 0.21825 0.000001000.00000 65 D19 0.01621 0.21513 0.000001000.00000 66 D20 -0.05589 -0.09723 0.000001000.00000 67 D21 -0.05452 -0.09637 0.000001000.00000 68 D22 0.00594 -0.08941 0.000001000.00000 69 D23 0.00731 -0.08855 0.000001000.00000 70 D24 -0.16529 -0.08356 0.000001000.00000 71 D25 -0.16392 -0.08271 0.000001000.00000 72 D26 0.00594 -0.08941 0.000001000.00000 73 D27 -0.16529 -0.08356 0.000001000.00000 74 D28 0.00731 -0.08855 0.000001000.00000 75 D29 -0.16392 -0.08271 0.000001000.00000 76 D30 0.05589 -0.09723 0.000001000.00000 77 D31 0.05452 -0.09637 0.000001000.00000 78 D32 0.00000 0.20364 0.000001000.00000 79 D33 -0.00330 0.21094 0.000001000.00000 80 D34 0.01291 0.20783 0.000001000.00000 81 D35 -0.01291 0.20783 0.000001000.00000 82 D36 -0.01621 0.21513 0.000001000.00000 83 D37 0.00000 0.21202 0.000001000.00000 84 D38 0.00330 0.21094 0.000001000.00000 85 D39 0.00000 0.21825 0.000001000.00000 86 D40 0.01621 0.21513 0.000001000.00000 87 D41 -0.05589 -0.09723 0.000001000.00000 88 D42 -0.05452 -0.09637 0.000001000.00000 RFO step: Lambda0=5.832113089D-03 Lambda=-4.48592507D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00969882 RMS(Int)= 0.00006213 Iteration 2 RMS(Cart)= 0.00007235 RMS(Int)= 0.00001137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001137 ClnCor: largest displacement from symmetrization is 5.05D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61214 -0.00126 0.00000 -0.00019 0.00255 2.61469 R2 2.02943 0.00027 0.00000 0.00010 0.00010 2.02954 R3 2.01715 0.00521 0.00000 0.01266 -0.00897 2.00819 R4 2.61214 -0.00126 0.00000 0.00019 0.00255 2.61469 R5 2.03423 -0.00039 0.00000 0.00024 0.00022 2.03444 R6 4.05394 -0.00045 0.00000 -0.01170 -0.01465 4.03929 R7 2.02943 0.00027 0.00000 0.00010 0.00010 2.02954 R8 2.01715 0.00521 0.00000 0.01266 -0.00897 2.00819 R9 2.61214 -0.00126 0.00000 -0.00019 0.00255 2.61469 R10 2.01715 0.00521 0.00000 0.01266 -0.00897 2.00819 R11 2.02943 0.00027 0.00000 0.00010 0.00010 2.02954 R12 2.61214 -0.00126 0.00000 0.00019 0.00255 2.61469 R13 2.03423 -0.00039 0.00000 0.00024 0.00022 2.03444 R14 2.01715 0.00521 0.00000 0.01266 -0.00897 2.00819 R15 2.02943 0.00027 0.00000 0.00010 0.00010 2.02954 R16 4.05394 -0.00045 0.00000 -0.01170 -0.01465 4.03929 A1 2.08965 -0.00008 0.00000 -0.00090 -0.00030 2.08936 A2 2.08367 -0.00061 0.00000 -0.01033 0.00279 2.08646 A3 1.99075 0.00078 0.00000 0.01177 -0.00755 1.98320 A4 2.11903 0.00093 0.00000 0.00316 -0.00497 2.11406 A5 2.05425 -0.00051 0.00000 -0.00381 0.00076 2.05502 A6 2.05425 -0.00051 0.00000 -0.00328 0.00076 2.05502 A7 1.80246 -0.00003 0.00000 0.00243 0.00222 1.80468 A8 2.08965 -0.00008 0.00000 -0.00224 -0.00030 2.08936 A9 2.08367 -0.00061 0.00000 -0.00917 0.00279 2.08646 A10 1.76493 0.00008 0.00000 -0.00111 0.00158 1.76651 A11 1.59599 -0.00020 0.00000 -0.00134 0.00579 1.60179 A12 1.99075 0.00078 0.00000 0.01163 -0.00755 1.98320 A13 1.80246 -0.00003 0.00000 0.00134 0.00222 1.80468 A14 1.59599 -0.00020 0.00000 0.00035 0.00579 1.60179 A15 1.76493 0.00008 0.00000 -0.00237 0.00158 1.76651 A16 2.08367 -0.00061 0.00000 -0.01033 0.00279 2.08646 A17 2.08965 -0.00008 0.00000 -0.00090 -0.00030 2.08936 A18 1.99075 0.00078 0.00000 0.01177 -0.00755 1.98320 A19 2.11903 0.00093 0.00000 0.00316 -0.00497 2.11406 A20 2.05425 -0.00051 0.00000 -0.00381 0.00076 2.05502 A21 2.05425 -0.00051 0.00000 -0.00328 0.00076 2.05502 A22 2.08367 -0.00061 0.00000 -0.00917 0.00279 2.08646 A23 2.08965 -0.00008 0.00000 -0.00224 -0.00030 2.08936 A24 1.99075 0.00078 0.00000 0.01163 -0.00755 1.98320 A25 1.80246 -0.00003 0.00000 0.00134 0.00222 1.80468 A26 1.76493 0.00008 0.00000 -0.00237 0.00158 1.76651 A27 1.59599 -0.00020 0.00000 0.00035 0.00579 1.60179 A28 1.80246 -0.00003 0.00000 0.00243 0.00222 1.80468 A29 1.59599 -0.00020 0.00000 -0.00134 0.00579 1.60179 A30 1.76493 0.00008 0.00000 -0.00111 0.00158 1.76651 D1 3.07909 -0.00040 0.00000 -0.00204 0.00150 3.08059 D2 0.29784 0.00000 0.00000 0.01094 0.01185 0.30968 D3 -0.59722 0.00002 0.00000 0.00259 -0.01113 -0.60835 D4 2.90471 0.00042 0.00000 0.01556 -0.00078 2.90393 D5 -1.13685 0.00044 0.00000 0.01165 0.00189 -1.13495 D6 -3.07909 0.00040 0.00000 0.01239 -0.00150 -3.08059 D7 0.59722 -0.00002 0.00000 0.00849 0.01113 0.60835 D8 1.64440 0.00004 0.00000 -0.00143 -0.00845 1.63595 D9 -0.29784 0.00000 0.00000 -0.00069 -0.01185 -0.30968 D10 -2.90471 -0.00042 0.00000 -0.00459 0.00078 -2.90393 D11 0.00000 0.00000 0.00000 -0.01262 0.00000 0.00000 D12 2.10627 -0.00070 0.00000 -0.02304 0.00499 2.11127 D13 -2.17200 0.00007 0.00000 -0.01117 -0.00123 -2.17323 D14 2.17200 -0.00007 0.00000 -0.01458 0.00123 2.17323 D15 -2.00492 -0.00077 0.00000 -0.02501 0.00623 -1.99869 D16 0.00000 0.00000 0.00000 -0.01313 0.00000 0.00000 D17 -2.10627 0.00070 0.00000 -0.00309 -0.00499 -2.11127 D18 0.00000 0.00000 0.00000 -0.01352 0.00000 0.00000 D19 2.00492 0.00077 0.00000 -0.00164 -0.00623 1.99869 D20 1.13685 -0.00044 0.00000 0.00039 -0.00189 1.13495 D21 -1.64440 -0.00004 0.00000 0.01337 0.00845 -1.63595 D22 -0.59722 0.00002 0.00000 0.00259 -0.01113 -0.60835 D23 2.90471 0.00042 0.00000 0.01556 -0.00078 2.90393 D24 3.07909 -0.00040 0.00000 -0.00204 0.00150 3.08059 D25 0.29784 0.00000 0.00000 0.01094 0.01185 0.30968 D26 0.59722 -0.00002 0.00000 0.00849 0.01113 0.60835 D27 -3.07909 0.00040 0.00000 0.01239 -0.00150 -3.08059 D28 -2.90471 -0.00042 0.00000 -0.00459 0.00078 -2.90393 D29 -0.29784 0.00000 0.00000 -0.00069 -0.01185 -0.30968 D30 1.13685 -0.00044 0.00000 0.00039 -0.00189 1.13495 D31 -1.64440 -0.00004 0.00000 0.01337 0.00845 -1.63595 D32 0.00000 0.00000 0.00000 -0.01262 0.00000 0.00000 D33 -2.10627 0.00070 0.00000 -0.00309 -0.00499 -2.11127 D34 2.17200 -0.00007 0.00000 -0.01458 0.00123 2.17323 D35 -2.17200 0.00007 0.00000 -0.01117 -0.00123 -2.17323 D36 2.00492 0.00077 0.00000 -0.00164 -0.00623 1.99869 D37 0.00000 0.00000 0.00000 -0.01313 0.00000 0.00000 D38 2.10627 -0.00070 0.00000 -0.02304 0.00499 2.11127 D39 0.00000 0.00000 0.00000 -0.01352 0.00000 0.00000 D40 -2.00492 -0.00077 0.00000 -0.02501 0.00623 -1.99869 D41 -1.13685 0.00044 0.00000 0.01165 0.00189 -1.13495 D42 1.64440 0.00004 0.00000 -0.00143 -0.00845 1.63595 Item Value Threshold Converged? Maximum Force 0.005209 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.012861 0.001800 NO RMS Displacement 0.004656 0.001200 NO Predicted change in Energy= 3.736636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669634 2.705720 -0.230538 2 6 0 -1.414320 1.549818 -0.076317 3 6 0 -0.873465 0.424861 0.520673 4 6 0 0.673448 -0.159472 -0.833773 5 6 0 0.596721 0.790164 -1.837144 6 6 0 0.877279 2.121387 -1.584984 7 1 0 -1.092981 3.546693 -0.747247 8 1 0 -2.269436 1.415414 -0.716424 9 1 0 -0.002932 0.559262 -2.700928 10 1 0 1.633417 2.373553 -0.882155 11 1 0 0.756234 2.848167 -2.366382 12 1 0 0.038841 2.975890 0.514023 13 1 0 -1.452628 -0.477748 0.578220 14 1 0 -0.179118 0.536926 1.317307 15 1 0 1.415457 -0.065411 -0.078871 16 1 0 0.396587 -1.176274 -1.040915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383637 0.000000 3 C 2.410018 1.383637 0.000000 4 C 3.221349 2.802533 2.137500 0.000000 5 C 2.802533 2.778826 2.802533 1.383637 0.000000 6 C 2.137500 2.802533 3.221349 2.410018 1.383637 7 H 1.073986 2.130942 3.376632 4.106509 3.411952 8 H 2.111952 1.076580 2.111952 3.339851 3.140351 9 H 3.339851 3.140351 3.339851 2.111952 1.076580 10 H 2.416399 3.258315 3.471279 2.709261 2.119873 11 H 2.572007 3.411952 4.106509 3.376632 2.130942 12 H 1.062686 2.119873 2.709261 3.471279 3.258315 13 H 3.376632 2.130942 1.073986 2.572007 3.411952 14 H 2.709261 2.119873 1.062686 2.416399 3.258315 15 H 3.471279 3.258315 2.416399 1.062686 2.119873 16 H 4.106509 3.411952 2.572007 1.073986 2.130942 6 7 8 9 10 6 C 0.000000 7 H 2.572007 0.000000 8 H 3.339851 2.434614 0.000000 9 H 2.111952 3.732267 3.131820 0.000000 10 H 1.062686 2.971145 4.022158 3.045855 0.000000 11 H 1.073986 2.555217 3.732267 2.434614 1.788195 12 H 2.416399 1.788195 3.045855 4.022158 2.203360 13 H 4.106509 4.252333 2.434614 3.732267 4.448177 14 H 3.471279 3.762475 3.045855 4.022158 3.390591 15 H 2.709261 4.448177 4.022158 3.045855 2.577075 16 H 3.376632 4.960994 3.732267 2.434614 3.762475 11 12 13 14 15 11 H 0.000000 12 H 2.971145 0.000000 13 H 4.960994 3.762475 0.000000 14 H 4.448177 2.577075 1.788195 0.000000 15 H 3.762475 3.390591 2.971145 2.203360 0.000000 16 H 4.252333 4.448177 2.555217 2.971145 1.788195 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 1.205009 1.068750 0.181049 2 6 0 0.000000 1.389413 -0.418601 3 6 0 -1.205009 1.068750 0.181049 4 6 0 -1.205009 -1.068750 0.181049 5 6 0 0.000000 -1.389413 -0.418601 6 6 0 1.205009 -1.068750 0.181049 7 1 0 2.126166 1.277608 -0.330118 8 1 0 0.000000 1.565910 -1.480615 9 1 0 0.000000 -1.565910 -1.480615 10 1 0 1.288538 -1.101680 1.239935 11 1 0 2.126166 -1.277608 -0.330118 12 1 0 1.288538 1.101680 1.239935 13 1 0 -2.126166 1.277608 -0.330118 14 1 0 -1.288538 1.101680 1.239935 15 1 0 -1.288538 -1.101680 1.239935 16 1 0 -2.126166 -1.277608 -0.330118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348005 3.7601789 2.3817402 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 228.9000710910 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) = -231.602193452 A.U. after 9 cycles Convg = 0.2926D-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 -0.007536458 -0.000912006 -0.006878321 2 6 0.003454202 0.000620688 0.002821807 3 6 -0.007645301 -0.002129960 -0.006477183 4 6 -0.006420330 -0.002592683 -0.007549743 5 6 0.002669607 0.000917062 0.003508783 6 6 -0.006311486 -0.001374729 -0.007950881 7 1 -0.000880445 -0.000611215 -0.001225428 8 1 0.000598077 0.000007953 0.000186428 9 1 0.000145729 0.000178824 0.000582495 10 1 0.005924168 0.000266424 0.007279920 11 1 -0.001323948 -0.000443686 -0.000837106 12 1 0.006500938 0.000048554 0.006774912 13 1 -0.000834612 -0.000098351 -0.001394342 14 1 0.006757372 0.002918038 0.005829835 15 1 0.006180601 0.003135908 0.006334843 16 1 -0.001278116 0.000069179 -0.001006020 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950881 RMS 0.004144189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009093197 RMS 0.002085406 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 --- 0.00584 0.01399 0.01543 0.01671 0.01981 Eigenvalues --- 0.03994 0.04096 0.05145 0.05257 0.05313 Eigenvalues --- 0.06235 0.06319 0.06423 0.06585 0.06746 Eigenvalues --- 0.07375 0.07828 0.08184 0.08276 0.08660 Eigenvalues --- 0.09347 0.09843 0.10575 0.14939 0.14961 Eigenvalues --- 0.15921 0.19180 0.23162 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34482 Eigenvalues --- 0.34598 0.35790 0.38552 0.38853 0.40555 Eigenvalues --- 0.42205 0.490351000.000001000.000001000.00000 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 0.21813 0.21813 0.21502 0.21502 0.21502 D19 D37 D16 D38 D12 1 0.21502 0.21190 0.21190 0.21088 0.21088 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 0.00305 0.00000 0.00584 2 R2 0.00409 0.00000 0.00000 0.01399 3 R3 0.00301 0.00000 -0.00019 0.01543 4 R4 -0.05325 -0.00305 0.00031 0.01671 5 R5 0.00000 0.00000 0.00000 0.01981 6 R6 0.58266 0.00000 0.00000 0.03994 7 R7 -0.00409 0.00000 0.00000 0.04096 8 R8 -0.00301 0.00000 0.00308 0.05145 9 R9 -0.05325 0.00305 0.00000 0.05257 10 R10 -0.00301 0.00000 0.00000 0.05313 11 R11 -0.00409 0.00000 0.00000 0.06235 12 R12 0.05325 -0.00305 -0.00164 0.06319 13 R13 0.00000 0.00000 0.00000 0.06423 14 R14 0.00301 0.00000 0.00000 0.06585 15 R15 0.00409 0.00000 0.00000 0.06746 16 R16 -0.58266 0.00000 0.00031 0.07375 17 A1 -0.04489 -0.01085 0.00000 0.07828 18 A2 -0.01538 0.00930 0.00000 0.08184 19 A3 -0.02104 -0.00118 0.00000 0.08276 20 A4 0.00000 0.00000 0.00000 0.08660 21 A5 -0.00688 0.00446 0.00191 0.09347 22 A6 0.00688 -0.00446 0.00000 0.09843 23 A7 -0.10969 -0.00882 0.00047 0.10575 24 A8 0.04489 0.01085 0.00000 0.14939 25 A9 0.01538 -0.00930 0.00000 0.14961 26 A10 -0.04259 -0.01008 0.00000 0.15921 27 A11 0.00035 0.01362 0.00000 0.19180 28 A12 0.02104 0.00118 0.00270 0.23162 29 A13 -0.10969 0.00882 0.00000 0.34437 30 A14 0.00035 -0.01362 0.00000 0.34437 31 A15 -0.04259 0.01009 0.00000 0.34437 32 A16 0.01538 0.00930 0.00000 0.34441 33 A17 0.04489 -0.01085 0.00000 0.34441 34 A18 0.02104 -0.00118 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00181 0.34482 36 A20 0.00688 0.00446 0.00000 0.34598 37 A21 -0.00688 -0.00446 0.00249 0.35790 38 A22 -0.01538 -0.00930 0.00000 0.38552 39 A23 -0.04489 0.01085 0.01771 0.38853 40 A24 -0.02104 0.00118 0.00000 0.40555 41 A25 0.10969 0.00882 0.00000 0.42205 42 A26 0.04259 0.01009 -0.00600 0.49035 43 A27 -0.00035 -0.01362 0.000001000.00000 44 A28 0.10969 -0.00882 0.000001000.00000 45 A29 -0.00035 0.01362 0.000001000.00000 46 A30 0.04259 -0.01008 0.000001000.00000 47 D1 0.16522 -0.08374 0.000001000.00000 48 D2 0.16381 -0.08283 0.000001000.00000 49 D3 -0.00590 -0.08962 0.000001000.00000 50 D4 -0.00730 -0.08871 0.000001000.00000 51 D5 0.05611 -0.09735 0.000001000.00000 52 D6 0.16522 -0.08374 0.000001000.00000 53 D7 -0.00590 -0.08962 0.000001000.00000 54 D8 0.05470 -0.09644 0.000001000.00000 55 D9 0.16381 -0.08283 0.000001000.00000 56 D10 -0.00730 -0.08871 0.000001000.00000 57 D11 0.00000 0.20364 0.000001000.00000 58 D12 -0.00349 0.21088 0.000001000.00000 59 D13 0.01289 0.20777 0.000001000.00000 60 D14 -0.01289 0.20777 0.000001000.00000 61 D15 -0.01639 0.21502 0.000001000.00000 62 D16 0.00000 0.21190 0.000001000.00000 63 D17 0.00349 0.21088 0.000001000.00000 64 D18 0.00000 0.21813 0.000001000.00000 65 D19 0.01639 0.21502 0.000001000.00000 66 D20 -0.05611 -0.09735 0.000001000.00000 67 D21 -0.05470 -0.09644 0.000001000.00000 68 D22 0.00590 -0.08962 0.000001000.00000 69 D23 0.00730 -0.08871 0.000001000.00000 70 D24 -0.16522 -0.08374 0.000001000.00000 71 D25 -0.16381 -0.08283 0.000001000.00000 72 D26 0.00590 -0.08962 0.000001000.00000 73 D27 -0.16522 -0.08374 0.000001000.00000 74 D28 0.00730 -0.08871 0.000001000.00000 75 D29 -0.16381 -0.08283 0.000001000.00000 76 D30 0.05611 -0.09735 0.000001000.00000 77 D31 0.05470 -0.09644 0.000001000.00000 78 D32 0.00000 0.20364 0.000001000.00000 79 D33 -0.00349 0.21088 0.000001000.00000 80 D34 0.01289 0.20777 0.000001000.00000 81 D35 -0.01289 0.20777 0.000001000.00000 82 D36 -0.01639 0.21502 0.000001000.00000 83 D37 0.00000 0.21190 0.000001000.00000 84 D38 0.00349 0.21088 0.000001000.00000 85 D39 0.00000 0.21813 0.000001000.00000 86 D40 0.01639 0.21502 0.000001000.00000 87 D41 -0.05611 -0.09735 0.000001000.00000 88 D42 -0.05470 -0.09644 0.000001000.00000 RFO step: Lambda0=5.841396690D-03 Lambda=-1.20738365D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00737202 RMS(Int)= 0.00008721 Iteration 2 RMS(Cart)= 0.00008317 RMS(Int)= 0.00001209 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001209 ClnCor: largest displacement from symmetrization is 1.00D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61469 -0.00218 0.00000 -0.00396 -0.00341 2.61128 R2 2.02954 0.00046 0.00000 -0.00003 -0.00003 2.02950 R3 2.00819 0.00909 0.00000 0.02161 0.01730 2.02548 R4 2.61469 -0.00218 0.00000 -0.00388 -0.00341 2.61128 R5 2.03444 -0.00059 0.00000 -0.00024 -0.00025 2.03420 R6 4.03929 -0.00029 0.00000 0.00314 0.00257 4.04186 R7 2.02954 0.00046 0.00000 -0.00003 -0.00003 2.02950 R8 2.00819 0.00909 0.00000 0.02161 0.01730 2.02548 R9 2.61469 -0.00218 0.00000 -0.00396 -0.00341 2.61128 R10 2.00819 0.00909 0.00000 0.02161 0.01730 2.02548 R11 2.02954 0.00046 0.00000 -0.00003 -0.00003 2.02950 R12 2.61469 -0.00218 0.00000 -0.00388 -0.00341 2.61128 R13 2.03444 -0.00059 0.00000 -0.00024 -0.00025 2.03420 R14 2.00819 0.00909 0.00000 0.02161 0.01730 2.02548 R15 2.02954 0.00046 0.00000 -0.00003 -0.00003 2.02950 R16 4.03929 -0.00029 0.00000 0.00314 0.00257 4.04186 A1 2.08936 -0.00015 0.00000 -0.00117 -0.00105 2.08831 A2 2.08646 -0.00086 0.00000 -0.01264 -0.01006 2.07640 A3 1.98320 0.00123 0.00000 0.01817 0.01436 1.99756 A4 2.11406 0.00144 0.00000 0.00828 0.00667 2.12073 A5 2.05502 -0.00075 0.00000 -0.00460 -0.00368 2.05133 A6 2.05502 -0.00075 0.00000 -0.00449 -0.00368 2.05133 A7 1.80468 -0.00007 0.00000 0.00030 0.00024 1.80491 A8 2.08936 -0.00015 0.00000 -0.00144 -0.00105 2.08831 A9 2.08646 -0.00086 0.00000 -0.01241 -0.01006 2.07640 A10 1.76651 0.00014 0.00000 -0.00146 -0.00092 1.76560 A11 1.60179 -0.00044 0.00000 -0.00658 -0.00521 1.59658 A12 1.98320 0.00123 0.00000 0.01815 0.01436 1.99756 A13 1.80468 -0.00007 0.00000 0.00009 0.00024 1.80491 A14 1.60179 -0.00044 0.00000 -0.00625 -0.00521 1.59658 A15 1.76651 0.00014 0.00000 -0.00170 -0.00092 1.76560 A16 2.08646 -0.00086 0.00000 -0.01264 -0.01006 2.07640 A17 2.08936 -0.00015 0.00000 -0.00117 -0.00105 2.08831 A18 1.98320 0.00123 0.00000 0.01817 0.01436 1.99756 A19 2.11406 0.00144 0.00000 0.00828 0.00667 2.12073 A20 2.05502 -0.00075 0.00000 -0.00460 -0.00368 2.05133 A21 2.05502 -0.00075 0.00000 -0.00449 -0.00368 2.05133 A22 2.08646 -0.00086 0.00000 -0.01241 -0.01006 2.07640 A23 2.08936 -0.00015 0.00000 -0.00144 -0.00105 2.08831 A24 1.98320 0.00123 0.00000 0.01815 0.01436 1.99756 A25 1.80468 -0.00007 0.00000 0.00009 0.00024 1.80491 A26 1.76651 0.00014 0.00000 -0.00170 -0.00092 1.76560 A27 1.60179 -0.00044 0.00000 -0.00625 -0.00521 1.59658 A28 1.80468 -0.00007 0.00000 0.00030 0.00024 1.80491 A29 1.60179 -0.00044 0.00000 -0.00658 -0.00521 1.59658 A30 1.76651 0.00014 0.00000 -0.00146 -0.00092 1.76560 D1 3.08059 -0.00058 0.00000 -0.00634 -0.00563 3.07496 D2 0.30968 -0.00023 0.00000 -0.00284 -0.00265 0.30703 D3 -0.60835 0.00023 0.00000 0.00803 0.00532 -0.60303 D4 2.90393 0.00058 0.00000 0.01153 0.00829 2.91222 D5 -1.13495 0.00063 0.00000 0.00611 0.00415 -1.13081 D6 -3.08059 0.00058 0.00000 0.00840 0.00563 -3.07496 D7 0.60835 -0.00023 0.00000 -0.00582 -0.00532 0.60303 D8 1.63595 0.00027 0.00000 0.00258 0.00117 1.63713 D9 -0.30968 0.00023 0.00000 0.00488 0.00265 -0.30703 D10 -2.90393 -0.00058 0.00000 -0.00934 -0.00829 -2.91222 D11 0.00000 0.00000 0.00000 -0.00251 0.00000 0.00000 D12 2.11127 -0.00104 0.00000 -0.01753 -0.01197 2.09929 D13 -2.17323 0.00014 0.00000 -0.00052 0.00145 -2.17178 D14 2.17323 -0.00014 0.00000 -0.00459 -0.00145 2.17178 D15 -1.99869 -0.00118 0.00000 -0.01961 -0.01343 -2.01211 D16 0.00000 0.00000 0.00000 -0.00261 0.00000 0.00000 D17 -2.11127 0.00104 0.00000 0.01234 0.01197 -2.09929 D18 0.00000 0.00000 0.00000 -0.00268 0.00000 0.00000 D19 1.99869 0.00118 0.00000 0.01432 0.01343 2.01211 D20 1.13495 -0.00063 0.00000 -0.00371 -0.00415 1.13081 D21 -1.63595 -0.00027 0.00000 -0.00021 -0.00117 -1.63713 D22 -0.60835 0.00023 0.00000 0.00803 0.00532 -0.60303 D23 2.90393 0.00058 0.00000 0.01153 0.00829 2.91222 D24 3.08059 -0.00058 0.00000 -0.00634 -0.00563 3.07496 D25 0.30968 -0.00023 0.00000 -0.00284 -0.00265 0.30703 D26 0.60835 -0.00023 0.00000 -0.00582 -0.00532 0.60303 D27 -3.08059 0.00058 0.00000 0.00840 0.00563 -3.07496 D28 -2.90393 -0.00058 0.00000 -0.00934 -0.00829 -2.91222 D29 -0.30968 0.00023 0.00000 0.00488 0.00265 -0.30703 D30 1.13495 -0.00063 0.00000 -0.00371 -0.00415 1.13081 D31 -1.63595 -0.00027 0.00000 -0.00021 -0.00117 -1.63713 D32 0.00000 0.00000 0.00000 -0.00251 0.00000 0.00000 D33 -2.11127 0.00104 0.00000 0.01234 0.01197 -2.09929 D34 2.17323 -0.00014 0.00000 -0.00459 -0.00145 2.17178 D35 -2.17323 0.00014 0.00000 -0.00052 0.00145 -2.17178 D36 1.99869 0.00118 0.00000 0.01432 0.01343 2.01211 D37 0.00000 0.00000 0.00000 -0.00261 0.00000 0.00000 D38 2.11127 -0.00104 0.00000 -0.01753 -0.01197 2.09929 D39 0.00000 0.00000 0.00000 -0.00268 0.00000 0.00000 D40 -1.99869 -0.00118 0.00000 -0.01961 -0.01343 -2.01211 D41 -1.13495 0.00063 0.00000 0.00611 0.00415 -1.13081 D42 1.63595 0.00027 0.00000 0.00258 0.00117 1.63713 Item Value Threshold Converged? Maximum Force 0.009093 0.000450 NO RMS Force 0.002085 0.000300 NO Maximum Displacement 0.020356 0.001800 NO RMS Displacement 0.005806 0.001200 NO Predicted change in Energy=-5.824946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671451 2.706207 -0.231752 2 6 0 -1.412348 1.550577 -0.073477 3 6 0 -0.875397 0.424051 0.519887 4 6 0 0.672498 -0.160654 -0.835419 5 6 0 0.599532 0.790607 -1.835038 6 6 0 0.876444 2.121502 -1.587058 7 1 0 -1.097745 3.543594 -0.751811 8 1 0 -2.267666 1.416341 -0.713130 9 1 0 0.000371 0.559609 -2.698978 10 1 0 1.634879 2.369351 -0.871383 11 1 0 0.751048 2.845228 -2.370577 12 1 0 0.046989 2.969163 0.518941 13 1 0 -1.457068 -0.477227 0.572464 14 1 0 -0.169751 0.543848 1.317730 15 1 0 1.418139 -0.055964 -0.072594 16 1 0 0.391725 -1.175593 -1.046302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381831 0.000000 3 C 2.411388 1.381831 0.000000 4 C 3.223275 2.802757 2.138858 0.000000 5 C 2.802757 2.779984 2.802757 1.381831 0.000000 6 C 2.138858 2.802757 3.223275 2.411388 1.381831 7 H 1.073968 2.128668 3.376123 4.106362 3.410729 8 H 2.107933 1.076450 2.107933 3.338627 3.141822 9 H 3.338627 3.141822 3.338627 2.107933 1.076450 10 H 2.416973 3.254632 3.467176 2.707100 2.119672 11 H 2.572432 3.410729 4.106362 3.376123 2.128668 12 H 1.071840 2.119672 2.707100 3.467176 3.254632 13 H 3.376123 2.128668 1.073968 2.572432 3.410729 14 H 2.707100 2.119672 1.071840 2.416973 3.254632 15 H 3.467176 3.254632 2.416973 1.071840 2.119672 16 H 4.106362 3.410729 2.572432 1.073968 2.128668 6 7 8 9 10 6 C 0.000000 7 H 2.572432 0.000000 8 H 3.338627 2.428048 0.000000 9 H 2.107933 3.728470 3.133939 0.000000 10 H 1.071840 2.976639 4.020339 3.047439 0.000000 11 H 1.073968 2.554634 3.728470 2.428048 1.804217 12 H 2.416973 1.804217 3.047439 4.020339 2.194122 13 H 4.106362 4.248508 2.428048 3.728470 4.443853 14 H 3.467176 3.760672 3.047439 4.020339 3.373627 15 H 2.707100 4.443853 4.020339 3.047439 2.562653 16 H 3.376123 4.957416 3.728470 2.428048 3.760672 11 12 13 14 15 11 H 0.000000 12 H 2.976639 0.000000 13 H 4.957416 3.760672 0.000000 14 H 4.443853 2.562653 1.804217 0.000000 15 H 3.760672 3.373627 2.976639 2.194122 0.000000 16 H 4.248508 4.443853 2.554634 2.976639 1.804217 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 1.205694 1.069429 0.178935 2 6 0 0.000000 1.389992 -0.415203 3 6 0 -1.205694 1.069429 0.178935 4 6 0 -1.205694 -1.069429 0.178935 5 6 0 0.000000 -1.389992 -0.415203 6 6 0 1.205694 -1.069429 0.178935 7 1 0 2.124254 1.277317 -0.337240 8 1 0 0.000000 1.566969 -1.477006 9 1 0 0.000000 -1.566969 -1.477006 10 1 0 1.281327 -1.097061 1.247746 11 1 0 2.124254 -1.277317 -0.337240 12 1 0 1.281327 1.097061 1.247746 13 1 0 -2.124254 1.277317 -0.337240 14 1 0 -1.281327 1.097061 1.247746 15 1 0 -1.281327 -1.097061 1.247746 16 1 0 -2.124254 -1.277317 -0.337240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5371176 3.7589948 2.3812592 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 228.8677123419 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) (B1) (A2) (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) = -231.602774608 A.U. after 9 cycles Convg = 0.2651D-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 -0.001602032 0.000042474 -0.001375997 2 6 0.000791826 0.000081880 0.000463458 3 6 -0.001658462 -0.000588982 -0.001168024 4 6 -0.001225555 -0.000752509 -0.001547069 5 6 0.000419860 0.000222387 0.000789143 6 6 -0.001169125 -0.000121053 -0.001755042 7 1 -0.000133299 -0.000145267 -0.000313581 8 1 0.000127369 0.000020270 0.000096104 9 1 0.000090114 0.000034343 0.000128723 10 1 0.001186731 0.000055927 0.001494871 11 1 -0.000338753 -0.000067658 -0.000133690 12 1 0.001336809 -0.000000764 0.001363466 13 1 -0.000124670 -0.000048712 -0.000345382 14 1 0.001389696 0.000591039 0.001168553 15 1 0.001239617 0.000647730 0.001299958 16 1 -0.000330124 0.000028896 -0.000165491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755042 RMS 0.000850596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001850798 RMS 0.000425910 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 0.01399 0.01599 0.01654 0.01983 Eigenvalues --- 0.04000 0.04080 0.05257 0.05259 0.05348 Eigenvalues --- 0.06265 0.06382 0.06426 0.06596 0.06743 Eigenvalues --- 0.07386 0.07842 0.08181 0.08280 0.08679 Eigenvalues --- 0.09248 0.09834 0.10625 0.14939 0.14963 Eigenvalues --- 0.15916 0.19235 0.22453 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34479 Eigenvalues --- 0.34598 0.35582 0.38571 0.38736 0.40589 Eigenvalues --- 0.42207 0.493871000.000001000.000001000.00000 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 0.21821 0.21821 0.21509 0.21509 0.21509 D36 D37 D16 D38 D12 1 0.21509 0.21197 0.21197 0.21094 0.21094 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.00301 0.00000 0.00583 2 R2 0.00409 0.00000 0.00000 0.01399 3 R3 0.00301 0.00000 0.00005 0.01599 4 R4 -0.05320 -0.00301 0.00014 0.01654 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58290 0.00000 0.00000 0.04000 7 R7 -0.00409 0.00000 0.00000 0.04080 8 R8 -0.00301 0.00000 0.00069 0.05257 9 R9 -0.05320 0.00301 0.00000 0.05259 10 R10 -0.00301 0.00000 0.00000 0.05348 11 R11 -0.00409 0.00000 0.00000 0.06265 12 R12 0.05320 -0.00301 -0.00038 0.06382 13 R13 0.00000 0.00000 0.00000 0.06426 14 R14 0.00301 0.00000 0.00000 0.06596 15 R15 0.00409 0.00000 0.00000 0.06743 16 R16 -0.58290 0.00000 0.00005 0.07386 17 A1 -0.04476 -0.01084 0.00000 0.07842 18 A2 -0.01479 0.00935 0.00000 0.08181 19 A3 -0.02100 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08679 21 A5 -0.00681 0.00446 0.00034 0.09248 22 A6 0.00681 -0.00446 0.00000 0.09834 23 A7 -0.10988 -0.00878 0.00009 0.10625 24 A8 0.04476 0.01084 0.00000 0.14939 25 A9 0.01479 -0.00935 0.00000 0.14963 26 A10 -0.04288 -0.01009 0.00000 0.15916 27 A11 -0.00027 0.01357 0.00000 0.19235 28 A12 0.02100 0.00119 0.00086 0.22453 29 A13 -0.10988 0.00878 0.00000 0.34437 30 A14 -0.00027 -0.01357 0.00000 0.34437 31 A15 -0.04288 0.01009 0.00000 0.34437 32 A16 0.01479 0.00935 0.00000 0.34441 33 A17 0.04476 -0.01084 0.00000 0.34441 34 A18 0.02100 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00040 0.34479 36 A20 0.00681 0.00446 0.00000 0.34598 37 A21 -0.00681 -0.00446 0.00052 0.35582 38 A22 -0.01479 -0.00935 0.00000 0.38571 39 A23 -0.04476 0.01084 0.00362 0.38736 40 A24 -0.02100 0.00119 0.00000 0.40589 41 A25 0.10988 0.00878 0.00000 0.42207 42 A26 0.04288 0.01009 -0.00094 0.49387 43 A27 0.00027 -0.01357 0.000001000.00000 44 A28 0.10988 -0.00878 0.000001000.00000 45 A29 0.00027 0.01357 0.000001000.00000 46 A30 0.04288 -0.01009 0.000001000.00000 47 D1 0.16511 -0.08367 0.000001000.00000 48 D2 0.16371 -0.08276 0.000001000.00000 49 D3 -0.00569 -0.08947 0.000001000.00000 50 D4 -0.00708 -0.08856 0.000001000.00000 51 D5 0.05567 -0.09725 0.000001000.00000 52 D6 0.16511 -0.08367 0.000001000.00000 53 D7 -0.00569 -0.08947 0.000001000.00000 54 D8 0.05427 -0.09634 0.000001000.00000 55 D9 0.16371 -0.08276 0.000001000.00000 56 D10 -0.00708 -0.08856 0.000001000.00000 57 D11 0.00000 0.20367 0.000001000.00000 58 D12 -0.00325 0.21094 0.000001000.00000 59 D13 0.01303 0.20782 0.000001000.00000 60 D14 -0.01303 0.20782 0.000001000.00000 61 D15 -0.01628 0.21509 0.000001000.00000 62 D16 0.00000 0.21197 0.000001000.00000 63 D17 0.00325 0.21094 0.000001000.00000 64 D18 0.00000 0.21821 0.000001000.00000 65 D19 0.01628 0.21509 0.000001000.00000 66 D20 -0.05567 -0.09725 0.000001000.00000 67 D21 -0.05427 -0.09634 0.000001000.00000 68 D22 0.00569 -0.08947 0.000001000.00000 69 D23 0.00708 -0.08856 0.000001000.00000 70 D24 -0.16511 -0.08367 0.000001000.00000 71 D25 -0.16371 -0.08276 0.000001000.00000 72 D26 0.00569 -0.08947 0.000001000.00000 73 D27 -0.16511 -0.08367 0.000001000.00000 74 D28 0.00708 -0.08856 0.000001000.00000 75 D29 -0.16371 -0.08276 0.000001000.00000 76 D30 0.05567 -0.09725 0.000001000.00000 77 D31 0.05427 -0.09634 0.000001000.00000 78 D32 0.00000 0.20367 0.000001000.00000 79 D33 -0.00325 0.21094 0.000001000.00000 80 D34 0.01303 0.20782 0.000001000.00000 81 D35 -0.01303 0.20782 0.000001000.00000 82 D36 -0.01628 0.21509 0.000001000.00000 83 D37 0.00000 0.21197 0.000001000.00000 84 D38 0.00325 0.21094 0.000001000.00000 85 D39 0.00000 0.21821 0.000001000.00000 86 D40 0.01628 0.21509 0.000001000.00000 87 D41 -0.05567 -0.09725 0.000001000.00000 88 D42 -0.05427 -0.09634 0.000001000.00000 RFO step: Lambda0=5.832595764D-03 Lambda=-5.42004124D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161992 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 ClnCor: largest displacement from symmetrization is 3.57D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61128 -0.00028 0.00000 -0.00058 -0.00057 2.61072 R2 2.02950 0.00009 0.00000 -0.00007 -0.00007 2.02944 R3 2.02548 0.00185 0.00000 0.00438 0.00423 2.02971 R4 2.61128 -0.00028 0.00000 -0.00058 -0.00057 2.61072 R5 2.03420 -0.00016 0.00000 -0.00019 -0.00019 2.03401 R6 4.04186 -0.00009 0.00000 0.00200 0.00198 4.04383 R7 2.02950 0.00009 0.00000 -0.00007 -0.00007 2.02944 R8 2.02548 0.00185 0.00000 0.00438 0.00423 2.02971 R9 2.61128 -0.00028 0.00000 -0.00058 -0.00057 2.61072 R10 2.02548 0.00185 0.00000 0.00438 0.00423 2.02971 R11 2.02950 0.00009 0.00000 -0.00007 -0.00007 2.02944 R12 2.61128 -0.00028 0.00000 -0.00058 -0.00057 2.61072 R13 2.03420 -0.00016 0.00000 -0.00019 -0.00019 2.03401 R14 2.02548 0.00185 0.00000 0.00438 0.00423 2.02971 R15 2.02950 0.00009 0.00000 -0.00007 -0.00007 2.02944 R16 4.04186 -0.00009 0.00000 0.00200 0.00198 4.04383 A1 2.08831 0.00000 0.00000 -0.00017 -0.00017 2.08814 A2 2.07640 -0.00016 0.00000 -0.00226 -0.00217 2.07423 A3 1.99756 0.00025 0.00000 0.00417 0.00403 2.00159 A4 2.12073 0.00049 0.00000 0.00283 0.00278 2.12350 A5 2.05133 -0.00025 0.00000 -0.00127 -0.00124 2.05009 A6 2.05133 -0.00025 0.00000 -0.00126 -0.00124 2.05009 A7 1.80491 -0.00007 0.00000 -0.00049 -0.00049 1.80442 A8 2.08831 0.00000 0.00000 -0.00018 -0.00017 2.08814 A9 2.07640 -0.00016 0.00000 -0.00225 -0.00217 2.07423 A10 1.76560 0.00000 0.00000 -0.00104 -0.00103 1.76457 A11 1.59658 -0.00008 0.00000 -0.00169 -0.00164 1.59494 A12 1.99756 0.00025 0.00000 0.00417 0.00403 2.00159 A13 1.80491 -0.00007 0.00000 -0.00049 -0.00049 1.80442 A14 1.59658 -0.00008 0.00000 -0.00168 -0.00164 1.59494 A15 1.76560 0.00000 0.00000 -0.00105 -0.00103 1.76457 A16 2.07640 -0.00016 0.00000 -0.00226 -0.00217 2.07423 A17 2.08831 0.00000 0.00000 -0.00017 -0.00017 2.08814 A18 1.99756 0.00025 0.00000 0.00417 0.00403 2.00159 A19 2.12073 0.00049 0.00000 0.00283 0.00278 2.12350 A20 2.05133 -0.00025 0.00000 -0.00127 -0.00124 2.05009 A21 2.05133 -0.00025 0.00000 -0.00126 -0.00124 2.05009 A22 2.07640 -0.00016 0.00000 -0.00225 -0.00217 2.07423 A23 2.08831 0.00000 0.00000 -0.00018 -0.00017 2.08814 A24 1.99756 0.00025 0.00000 0.00417 0.00403 2.00159 A25 1.80491 -0.00007 0.00000 -0.00049 -0.00049 1.80442 A26 1.76560 0.00000 0.00000 -0.00105 -0.00103 1.76457 A27 1.59658 -0.00008 0.00000 -0.00168 -0.00164 1.59494 A28 1.80491 -0.00007 0.00000 -0.00049 -0.00049 1.80442 A29 1.59658 -0.00008 0.00000 -0.00169 -0.00164 1.59494 A30 1.76560 0.00000 0.00000 -0.00104 -0.00103 1.76457 D1 3.07496 -0.00017 0.00000 -0.00224 -0.00222 3.07274 D2 0.30703 -0.00011 0.00000 -0.00284 -0.00283 0.30420 D3 -0.60303 0.00007 0.00000 0.00255 0.00245 -0.60058 D4 2.91222 0.00013 0.00000 0.00195 0.00184 2.91406 D5 -1.13081 0.00012 0.00000 0.00058 0.00051 -1.13029 D6 -3.07496 0.00017 0.00000 0.00232 0.00222 -3.07274 D7 0.60303 -0.00007 0.00000 -0.00247 -0.00245 0.60058 D8 1.63713 0.00006 0.00000 0.00118 0.00112 1.63825 D9 -0.30703 0.00011 0.00000 0.00291 0.00283 -0.30420 D10 -2.91222 -0.00013 0.00000 -0.00188 -0.00184 -2.91406 D11 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 D12 2.09929 -0.00020 0.00000 -0.00302 -0.00282 2.09647 D13 -2.17178 0.00003 0.00000 0.00075 0.00082 -2.17096 D14 2.17178 -0.00003 0.00000 -0.00093 -0.00082 2.17096 D15 -2.01211 -0.00024 0.00000 -0.00386 -0.00364 -2.01575 D16 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 D17 -2.09929 0.00020 0.00000 0.00283 0.00282 -2.09647 D18 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 D19 2.01211 0.00024 0.00000 0.00367 0.00364 2.01575 D20 1.13081 -0.00012 0.00000 -0.00050 -0.00051 1.13029 D21 -1.63713 -0.00006 0.00000 -0.00109 -0.00112 -1.63825 D22 -0.60303 0.00007 0.00000 0.00255 0.00245 -0.60058 D23 2.91222 0.00013 0.00000 0.00195 0.00184 2.91406 D24 3.07496 -0.00017 0.00000 -0.00224 -0.00222 3.07274 D25 0.30703 -0.00011 0.00000 -0.00284 -0.00283 0.30420 D26 0.60303 -0.00007 0.00000 -0.00247 -0.00245 0.60058 D27 -3.07496 0.00017 0.00000 0.00232 0.00222 -3.07274 D28 -2.91222 -0.00013 0.00000 -0.00188 -0.00184 -2.91406 D29 -0.30703 0.00011 0.00000 0.00291 0.00283 -0.30420 D30 1.13081 -0.00012 0.00000 -0.00050 -0.00051 1.13029 D31 -1.63713 -0.00006 0.00000 -0.00109 -0.00112 -1.63825 D32 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 D33 -2.09929 0.00020 0.00000 0.00283 0.00282 -2.09647 D34 2.17178 -0.00003 0.00000 -0.00093 -0.00082 2.17096 D35 -2.17178 0.00003 0.00000 0.00075 0.00082 -2.17096 D36 2.01211 0.00024 0.00000 0.00367 0.00364 2.01575 D37 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 D38 2.09929 -0.00020 0.00000 -0.00302 -0.00282 2.09647 D39 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 D40 -2.01211 -0.00024 0.00000 -0.00386 -0.00364 -2.01575 D41 -1.13081 0.00012 0.00000 0.00058 0.00051 -1.13029 D42 1.63713 0.00006 0.00000 0.00118 0.00112 1.63825 Item Value Threshold Converged? Maximum Force 0.001851 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.004379 0.001800 NO RMS Displacement 0.001572 0.001200 NO Predicted change in Energy=-2.708084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672115 2.706902 -0.231985 2 6 0 -1.411395 1.550724 -0.072774 3 6 0 -0.876176 0.423469 0.520074 4 6 0 0.672477 -0.161521 -0.835895 5 6 0 0.600190 0.790865 -1.834077 6 6 0 0.876537 2.121912 -1.587954 7 1 0 -1.099121 3.542727 -0.753900 8 1 0 -2.266988 1.416675 -0.711932 9 1 0 0.001570 0.559746 -2.698236 10 1 0 1.635252 2.369288 -0.869065 11 1 0 0.748854 2.844669 -2.371950 12 1 0 0.049072 2.968454 0.519762 13 1 0 -1.458395 -0.477552 0.570196 14 1 0 -0.167541 0.544559 1.318082 15 1 0 1.418639 -0.054607 -0.070745 16 1 0 0.389580 -1.175609 -1.047853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381532 0.000000 3 C 2.412737 1.381532 0.000000 4 C 3.224979 2.802974 2.139904 0.000000 5 C 2.802974 2.779577 2.802974 1.381532 0.000000 6 C 2.139904 2.802974 3.224979 2.412737 1.381532 7 H 1.073933 2.128268 3.376756 4.106913 3.409866 8 H 2.106812 1.076351 2.106812 3.338641 3.141903 9 H 3.338641 3.141903 3.338641 2.106812 1.076351 10 H 2.417395 3.253642 3.467447 2.707957 2.119911 11 H 2.572467 3.409866 4.106913 3.376756 2.128268 12 H 1.074078 2.119911 2.707957 3.467447 3.253642 13 H 3.376756 2.128268 1.073933 2.572467 3.409866 14 H 2.707957 2.119911 1.074078 2.417395 3.253642 15 H 3.467447 3.253642 2.417395 1.074078 2.119911 16 H 4.106913 3.409866 2.572467 1.073933 2.128268 6 7 8 9 10 6 C 0.000000 7 H 2.572467 0.000000 8 H 3.338641 2.426061 0.000000 9 H 2.106812 3.726947 3.134658 0.000000 10 H 1.074078 2.977754 4.019906 3.047823 0.000000 11 H 1.073933 2.553504 3.726947 2.426061 1.808411 12 H 2.417395 1.808411 3.047823 4.019906 2.191760 13 H 4.106913 4.247935 2.426061 3.726947 4.443717 14 H 3.467447 3.761643 3.047823 4.019906 3.370951 15 H 2.707957 4.443717 4.019906 3.047823 2.561153 16 H 3.376756 4.956343 3.726947 2.426061 3.761643 11 12 13 14 15 11 H 0.000000 12 H 2.977754 0.000000 13 H 4.956343 3.761643 0.000000 14 H 4.443717 2.561153 1.808411 0.000000 15 H 3.761643 3.370951 2.977754 2.191760 0.000000 16 H 4.247935 4.443717 2.553504 2.977754 1.808411 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 1.206369 1.069952 0.178389 2 6 0 0.000000 1.389789 -0.414074 3 6 0 -1.206369 1.069952 0.178389 4 6 0 -1.206369 -1.069952 0.178389 5 6 0 0.000000 -1.389789 -0.414074 6 6 0 1.206369 -1.069952 0.178389 7 1 0 2.123967 1.276752 -0.339856 8 1 0 0.000000 1.567329 -1.475682 9 1 0 0.000000 -1.567329 -1.475682 10 1 0 1.280576 -1.095880 1.249586 11 1 0 2.123967 -1.276752 -0.339856 12 1 0 1.280576 1.095880 1.249586 13 1 0 -2.123967 1.276752 -0.339856 14 1 0 -1.280576 1.095880 1.249586 15 1 0 -1.280576 -1.095880 1.249586 16 1 0 -2.123967 -1.276752 -0.339856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350250 3.7586562 2.3802315 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 228.8318808968 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) = -231.602802257 A.U. after 8 cycles Convg = 0.4728D-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 -0.000141211 -0.000092648 -0.000072829 2 6 0.000081552 0.000020039 0.000082972 3 6 -0.000128199 0.000052956 -0.000120785 4 6 -0.000083737 0.000036161 -0.000159715 5 6 0.000080155 0.000020567 0.000084196 6 6 -0.000096749 -0.000109443 -0.000111759 7 1 0.000010455 -0.000009973 -0.000033561 8 1 -0.000001272 -0.000001019 -0.000003440 9 1 -0.000003498 -0.000000178 -0.000001491 10 1 0.000095737 0.000029048 0.000077231 11 1 -0.000035223 0.000007282 0.000006434 12 1 0.000077781 0.000035831 0.000092953 13 1 0.000010133 -0.000013582 -0.000032372 14 1 0.000075833 0.000014035 0.000100132 15 1 0.000093789 0.000007252 0.000084410 16 1 -0.000035546 0.000003673 0.000007623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159715 RMS 0.000069590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126009 RMS 0.000033854 Search for a saddle point. Step number 21 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 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00583 0.01400 0.01653 0.01708 0.01982 Eigenvalues --- 0.04004 0.04072 0.05235 0.05260 0.05356 Eigenvalues --- 0.06274 0.06422 0.06596 0.06688 0.06740 Eigenvalues --- 0.07284 0.07847 0.08181 0.08280 0.08683 Eigenvalues --- 0.09443 0.09825 0.10547 0.14948 0.14972 Eigenvalues --- 0.15906 0.19252 0.22372 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34482 Eigenvalues --- 0.34598 0.35613 0.38557 0.38574 0.40601 Eigenvalues --- 0.42211 0.496041000.000001000.000001000.00000 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 0.21823 0.21823 0.21512 0.21512 0.21512 D36 D16 D37 D12 D38 1 0.21512 0.21201 0.21201 0.21093 0.21093 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.00300 0.00000 0.00583 2 R2 0.00409 0.00000 0.00000 0.01400 3 R3 0.00301 0.00000 -0.00001 0.01653 4 R4 -0.05319 -0.00300 0.00000 0.01708 5 R5 0.00000 0.00000 0.00000 0.01982 6 R6 0.58299 0.00000 0.00000 0.04004 7 R7 -0.00409 0.00000 0.00000 0.04072 8 R8 -0.00301 0.00000 0.00005 0.05235 9 R9 -0.05319 0.00300 0.00000 0.05260 10 R10 -0.00301 0.00000 0.00000 0.05356 11 R11 -0.00409 0.00000 0.00000 0.06274 12 R12 0.05319 -0.00300 0.00000 0.06422 13 R13 0.00000 0.00000 0.00000 0.06596 14 R14 0.00301 0.00000 0.00003 0.06688 15 R15 0.00409 0.00000 0.00000 0.06740 16 R16 -0.58299 0.00000 0.00004 0.07284 17 A1 -0.04459 -0.01086 0.00000 0.07847 18 A2 -0.01456 0.00938 0.00000 0.08181 19 A3 -0.02092 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08683 21 A5 -0.00680 0.00443 -0.00001 0.09443 22 A6 0.00680 -0.00443 0.00000 0.09825 23 A7 -0.10992 -0.00877 0.00004 0.10547 24 A8 0.04459 0.01086 0.00000 0.14948 25 A9 0.01456 -0.00938 0.00000 0.14972 26 A10 -0.04299 -0.01011 0.00000 0.15906 27 A11 -0.00036 0.01356 0.00000 0.19252 28 A12 0.02092 0.00119 0.00010 0.22372 29 A13 -0.10992 0.00877 0.00000 0.34437 30 A14 -0.00036 -0.01356 0.00000 0.34437 31 A15 -0.04299 0.01011 0.00000 0.34437 32 A16 0.01456 0.00938 0.00000 0.34441 33 A17 0.04459 -0.01086 0.00000 0.34441 34 A18 0.02092 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00002 0.34482 36 A20 0.00680 0.00443 0.00000 0.34598 37 A21 -0.00680 -0.00443 0.00004 0.35613 38 A22 -0.01456 -0.00938 0.00022 0.38557 39 A23 -0.04459 0.01086 0.00000 0.38574 40 A24 -0.02092 0.00119 0.00000 0.40601 41 A25 0.10992 0.00877 0.00000 0.42211 42 A26 0.04299 0.01011 -0.00018 0.49604 43 A27 0.00036 -0.01356 0.000001000.00000 44 A28 0.10992 -0.00877 0.000001000.00000 45 A29 0.00036 0.01356 0.000001000.00000 46 A30 0.04299 -0.01011 0.000001000.00000 47 D1 0.16509 -0.08366 0.000001000.00000 48 D2 0.16371 -0.08276 0.000001000.00000 49 D3 -0.00568 -0.08945 0.000001000.00000 50 D4 -0.00706 -0.08854 0.000001000.00000 51 D5 0.05549 -0.09724 0.000001000.00000 52 D6 0.16509 -0.08366 0.000001000.00000 53 D7 -0.00568 -0.08945 0.000001000.00000 54 D8 0.05411 -0.09634 0.000001000.00000 55 D9 0.16371 -0.08276 0.000001000.00000 56 D10 -0.00706 -0.08854 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 -0.00319 0.21093 0.000001000.00000 59 D13 0.01302 0.20782 0.000001000.00000 60 D14 -0.01302 0.20782 0.000001000.00000 61 D15 -0.01621 0.21512 0.000001000.00000 62 D16 0.00000 0.21201 0.000001000.00000 63 D17 0.00319 0.21093 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01621 0.21512 0.000001000.00000 66 D20 -0.05549 -0.09724 0.000001000.00000 67 D21 -0.05411 -0.09634 0.000001000.00000 68 D22 0.00568 -0.08945 0.000001000.00000 69 D23 0.00706 -0.08854 0.000001000.00000 70 D24 -0.16509 -0.08366 0.000001000.00000 71 D25 -0.16371 -0.08276 0.000001000.00000 72 D26 0.00568 -0.08945 0.000001000.00000 73 D27 -0.16509 -0.08366 0.000001000.00000 74 D28 0.00706 -0.08854 0.000001000.00000 75 D29 -0.16371 -0.08276 0.000001000.00000 76 D30 0.05549 -0.09724 0.000001000.00000 77 D31 0.05411 -0.09634 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 -0.00319 0.21093 0.000001000.00000 80 D34 0.01302 0.20782 0.000001000.00000 81 D35 -0.01302 0.20782 0.000001000.00000 82 D36 -0.01621 0.21512 0.000001000.00000 83 D37 0.00000 0.21201 0.000001000.00000 84 D38 0.00319 0.21093 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01621 0.21512 0.000001000.00000 87 D41 -0.05549 -0.09724 0.000001000.00000 88 D42 -0.05411 -0.09634 0.000001000.00000 RFO step: Lambda0=5.831943257D-03 Lambda=-3.48984570D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023098 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.21D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 -0.00008 0.00000 -0.00014 -0.00010 2.61062 R2 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R3 2.02971 0.00013 0.00000 0.00033 0.00002 2.02974 R4 2.61072 -0.00008 0.00000 -0.00013 -0.00010 2.61062 R5 2.03401 0.00000 0.00000 0.00003 0.00003 2.03403 R6 4.04383 0.00001 0.00000 0.00013 0.00009 4.04392 R7 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R8 2.02971 0.00013 0.00000 0.00033 0.00002 2.02974 R9 2.61072 -0.00008 0.00000 -0.00014 -0.00010 2.61062 R10 2.02971 0.00013 0.00000 0.00033 0.00002 2.02974 R11 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R12 2.61072 -0.00008 0.00000 -0.00013 -0.00010 2.61062 R13 2.03401 0.00000 0.00000 0.00003 0.00003 2.03403 R14 2.02971 0.00013 0.00000 0.00033 0.00002 2.02974 R15 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R16 4.04383 0.00001 0.00000 0.00013 0.00009 4.04392 A1 2.08814 0.00000 0.00000 -0.00005 -0.00004 2.08810 A2 2.07423 0.00000 0.00000 0.00005 0.00024 2.07447 A3 2.00159 0.00000 0.00000 0.00008 -0.00019 2.00140 A4 2.12350 0.00003 0.00000 0.00019 0.00008 2.12358 A5 2.05009 -0.00002 0.00000 -0.00012 -0.00005 2.05004 A6 2.05009 -0.00002 0.00000 -0.00011 -0.00005 2.05004 A7 1.80442 0.00000 0.00000 0.00001 0.00001 1.80443 A8 2.08814 0.00000 0.00000 -0.00006 -0.00004 2.08810 A9 2.07423 0.00000 0.00000 0.00007 0.00024 2.07447 A10 1.76457 -0.00002 0.00000 -0.00023 -0.00019 1.76438 A11 1.59494 0.00001 0.00000 0.00007 0.00017 1.59511 A12 2.00159 0.00000 0.00000 0.00008 -0.00019 2.00140 A13 1.80442 0.00000 0.00000 0.00000 0.00001 1.80443 A14 1.59494 0.00001 0.00000 0.00010 0.00017 1.59511 A15 1.76457 -0.00002 0.00000 -0.00025 -0.00019 1.76438 A16 2.07423 0.00000 0.00000 0.00005 0.00024 2.07447 A17 2.08814 0.00000 0.00000 -0.00005 -0.00004 2.08810 A18 2.00159 0.00000 0.00000 0.00008 -0.00019 2.00140 A19 2.12350 0.00003 0.00000 0.00019 0.00008 2.12358 A20 2.05009 -0.00002 0.00000 -0.00012 -0.00005 2.05004 A21 2.05009 -0.00002 0.00000 -0.00011 -0.00005 2.05004 A22 2.07423 0.00000 0.00000 0.00007 0.00024 2.07447 A23 2.08814 0.00000 0.00000 -0.00006 -0.00004 2.08810 A24 2.00159 0.00000 0.00000 0.00008 -0.00019 2.00140 A25 1.80442 0.00000 0.00000 0.00000 0.00001 1.80443 A26 1.76457 -0.00002 0.00000 -0.00025 -0.00019 1.76438 A27 1.59494 0.00001 0.00000 0.00010 0.00017 1.59511 A28 1.80442 0.00000 0.00000 0.00001 0.00001 1.80443 A29 1.59494 0.00001 0.00000 0.00007 0.00017 1.59511 A30 1.76457 -0.00002 0.00000 -0.00023 -0.00019 1.76438 D1 3.07274 -0.00003 0.00000 -0.00036 -0.00031 3.07244 D2 0.30420 -0.00001 0.00000 -0.00023 -0.00021 0.30399 D3 -0.60058 -0.00001 0.00000 -0.00016 -0.00035 -0.60093 D4 2.91406 0.00000 0.00000 -0.00002 -0.00025 2.91380 D5 -1.13029 0.00001 0.00000 0.00020 0.00006 -1.13023 D6 -3.07274 0.00003 0.00000 0.00051 0.00031 -3.07244 D7 0.60058 0.00001 0.00000 0.00031 0.00035 0.60093 D8 1.63825 -0.00001 0.00000 0.00006 -0.00004 1.63822 D9 -0.30420 0.00001 0.00000 0.00037 0.00021 -0.30399 D10 -2.91406 0.00000 0.00000 0.00018 0.00025 -2.91380 D11 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D12 2.09647 0.00000 0.00000 -0.00010 0.00030 2.09677 D13 -2.17096 0.00001 0.00000 -0.00002 0.00012 -2.17084 D14 2.17096 -0.00001 0.00000 -0.00034 -0.00012 2.17084 D15 -2.01575 0.00000 0.00000 -0.00026 0.00018 -2.01557 D16 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D17 -2.09647 0.00000 0.00000 -0.00027 -0.00030 -2.09677 D18 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D19 2.01575 0.00000 0.00000 -0.00012 -0.00018 2.01557 D20 1.13029 -0.00001 0.00000 -0.00003 -0.00006 1.13023 D21 -1.63825 0.00001 0.00000 0.00011 0.00004 -1.63822 D22 -0.60058 -0.00001 0.00000 -0.00016 -0.00035 -0.60093 D23 2.91406 0.00000 0.00000 -0.00002 -0.00025 2.91380 D24 3.07274 -0.00003 0.00000 -0.00036 -0.00031 3.07244 D25 0.30420 -0.00001 0.00000 -0.00023 -0.00021 0.30399 D26 0.60058 0.00001 0.00000 0.00031 0.00035 0.60093 D27 -3.07274 0.00003 0.00000 0.00051 0.00031 -3.07244 D28 -2.91406 0.00000 0.00000 0.00018 0.00025 -2.91380 D29 -0.30420 0.00001 0.00000 0.00037 0.00021 -0.30399 D30 1.13029 -0.00001 0.00000 -0.00003 -0.00006 1.13023 D31 -1.63825 0.00001 0.00000 0.00011 0.00004 -1.63822 D32 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D33 -2.09647 0.00000 0.00000 -0.00027 -0.00030 -2.09677 D34 2.17096 -0.00001 0.00000 -0.00034 -0.00012 2.17084 D35 -2.17096 0.00001 0.00000 -0.00002 0.00012 -2.17084 D36 2.01575 0.00000 0.00000 -0.00012 -0.00018 2.01557 D37 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D38 2.09647 0.00000 0.00000 -0.00010 0.00030 2.09677 D39 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D40 -2.01575 0.00000 0.00000 -0.00026 0.00018 -2.01557 D41 -1.13029 0.00001 0.00000 0.00020 0.00006 -1.13023 D42 1.63825 -0.00001 0.00000 0.00006 -0.00004 1.63822 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-5.445759D-08 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 = -0.0001 ! ! R2 R(1,7) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0741 1.0885 1.098 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1399 1.548 3.3626 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0741 1.098 1.0885 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R10 R(4,15) 1.0741 1.098 1.0885 -DE/DX = 0.0001 ! ! R11 R(4,16) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0741 1.0885 1.098 -DE/DX = 0.0001 ! ! R15 R(6,11) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1399 3.3626 1.548 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6414 121.8748 112.9149 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8446 121.6482 113.0304 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6827 116.4763 106.6612 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6678 125.2829 125.2829 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4618 118.989 115.7235 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4618 115.7235 118.989 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3859 100.0 61.0197 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6414 112.9149 121.8748 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8446 113.0304 121.6482 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.1024 111.4145 98.0452 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3832 112.9241 111.9793 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6827 106.6612 116.4763 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3859 100.0 61.0197 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3832 112.9241 111.9793 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.1024 111.4145 98.0452 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8446 113.0304 121.6482 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6414 112.9149 121.8748 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6827 106.6612 116.4763 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6678 125.2829 125.2829 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4618 115.7235 118.989 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4618 118.989 115.7235 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8446 121.6482 113.0304 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6414 121.8748 112.9149 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6827 116.4763 106.6612 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3859 61.0197 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.1024 98.0452 111.4145 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3832 111.9793 112.9241 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3859 61.0197 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3832 111.9793 112.9241 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.1024 98.0452 111.4145 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0553 179.578 -122.9574 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4293 0.3886 57.8297 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4109 -0.7232 -1.7636 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9632 -179.9125 179.0235 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.761 -118.5499 -98.5536 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0553 122.9574 -179.578 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4109 1.7636 0.7232 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.865 60.663 80.6357 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4293 -57.8297 -0.3886 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9632 -179.0235 179.9125 -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) 120.1191 120.3904 115.0417 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3867 -119.5935 -122.0978 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3867 119.5935 122.0978 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4942 -120.0161 -122.8606 -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) -120.1191 -120.3904 -115.0417 -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) 115.4942 120.0161 122.8606 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.761 118.5499 98.5536 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.865 -60.663 -80.6357 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4109 -1.7636 -0.7232 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9632 179.0235 -179.9125 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0553 -122.9574 179.578 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4293 57.8297 0.3886 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4109 0.7232 1.7636 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0553 -179.578 122.9574 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9632 179.9125 -179.0235 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4293 -0.3886 -57.8297 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.761 98.5536 118.5499 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.865 -80.6357 -60.663 -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) -120.1191 -115.0417 -120.3904 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3867 122.0978 119.5935 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3867 -122.0978 -119.5935 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4942 122.8606 120.0161 -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) 120.1191 115.0417 120.3904 -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) -115.4942 -122.8606 -120.0161 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.761 -98.5536 -118.5499 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.865 80.6357 60.663 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672115 2.706902 -0.231985 2 6 0 -1.411395 1.550724 -0.072774 3 6 0 -0.876176 0.423469 0.520074 4 6 0 0.672477 -0.161521 -0.835895 5 6 0 0.600190 0.790865 -1.834077 6 6 0 0.876537 2.121912 -1.587954 7 1 0 -1.099121 3.542727 -0.753900 8 1 0 -2.266988 1.416675 -0.711932 9 1 0 0.001570 0.559746 -2.698236 10 1 0 1.635252 2.369288 -0.869065 11 1 0 0.748854 2.844669 -2.371950 12 1 0 0.049072 2.968454 0.519762 13 1 0 -1.458395 -0.477552 0.570196 14 1 0 -0.167541 0.544559 1.318082 15 1 0 1.418639 -0.054607 -0.070745 16 1 0 0.389580 -1.175609 -1.047853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381532 0.000000 3 C 2.412737 1.381532 0.000000 4 C 3.224979 2.802974 2.139904 0.000000 5 C 2.802974 2.779577 2.802974 1.381532 0.000000 6 C 2.139904 2.802974 3.224979 2.412737 1.381532 7 H 1.073933 2.128268 3.376756 4.106913 3.409866 8 H 2.106812 1.076351 2.106812 3.338641 3.141903 9 H 3.338641 3.141903 3.338641 2.106812 1.076351 10 H 2.417395 3.253642 3.467447 2.707957 2.119911 11 H 2.572467 3.409866 4.106913 3.376756 2.128268 12 H 1.074078 2.119911 2.707957 3.467447 3.253642 13 H 3.376756 2.128268 1.073933 2.572467 3.409866 14 H 2.707957 2.119911 1.074078 2.417395 3.253642 15 H 3.467447 3.253642 2.417395 1.074078 2.119911 16 H 4.106913 3.409866 2.572467 1.073933 2.128268 6 7 8 9 10 6 C 0.000000 7 H 2.572467 0.000000 8 H 3.338641 2.426061 0.000000 9 H 2.106812 3.726947 3.134658 0.000000 10 H 1.074078 2.977754 4.019906 3.047823 0.000000 11 H 1.073933 2.553504 3.726947 2.426061 1.808411 12 H 2.417395 1.808411 3.047823 4.019906 2.191760 13 H 4.106913 4.247935 2.426061 3.726947 4.443717 14 H 3.467447 3.761643 3.047823 4.019906 3.370951 15 H 2.707957 4.443717 4.019906 3.047823 2.561153 16 H 3.376756 4.956343 3.726947 2.426061 3.761643 11 12 13 14 15 11 H 0.000000 12 H 2.977754 0.000000 13 H 4.956343 3.761643 0.000000 14 H 4.443717 2.561153 1.808411 0.000000 15 H 3.761643 3.370951 2.977754 2.191760 0.000000 16 H 4.247935 4.443717 2.553504 2.977754 1.808411 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 1.206369 1.069952 0.178389 2 6 0 0.000000 1.389789 -0.414074 3 6 0 -1.206369 1.069952 0.178389 4 6 0 -1.206369 -1.069952 0.178389 5 6 0 0.000000 -1.389789 -0.414074 6 6 0 1.206369 -1.069952 0.178389 7 1 0 2.123967 1.276752 -0.339856 8 1 0 0.000000 1.567329 -1.475682 9 1 0 0.000000 -1.567329 -1.475682 10 1 0 1.280576 -1.095880 1.249586 11 1 0 2.123967 -1.276752 -0.339856 12 1 0 1.280576 1.095880 1.249586 13 1 0 -2.123967 1.276752 -0.339856 14 1 0 -1.280576 1.095880 1.249586 15 1 0 -1.280576 -1.095880 1.249586 16 1 0 -2.123967 -1.276752 -0.339856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350250 3.7586562 2.3802315 ********************************************************************** 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 -- -11.16952 -11.16895 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09237 -1.03907 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77588 -0.72510 -0.66471 -0.62739 -0.61205 Alpha occ. eigenvalues -- -0.56347 -0.54061 -0.52289 -0.50442 -0.48524 Alpha occ. eigenvalues -- -0.47666 -0.31351 -0.29210 Alpha virt. eigenvalues -- 0.14560 0.17070 0.26444 0.28740 0.30583 Alpha virt. eigenvalues -- 0.31836 0.34071 0.35704 0.37636 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42541 0.43022 0.48102 0.53549 Alpha virt. eigenvalues -- 0.59313 0.63300 0.84101 0.87175 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98634 1.00496 1.01014 1.07032 Alpha virt. eigenvalues -- 1.08304 1.09473 1.12994 1.16168 1.18656 Alpha virt. eigenvalues -- 1.25685 1.25781 1.31734 1.32593 1.32653 Alpha virt. eigenvalues -- 1.36837 1.37302 1.37364 1.40834 1.41349 Alpha virt. eigenvalues -- 1.43869 1.46674 1.47404 1.61239 1.78609 Alpha virt. eigenvalues -- 1.84833 1.86663 1.97388 2.11059 2.63448 Alpha virt. eigenvalues -- 2.69586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342130 0.439249 -0.105831 -0.019990 -0.032999 0.081138 2 C 0.439249 5.281967 0.439249 -0.032999 -0.086032 -0.032999 3 C -0.105831 0.439249 5.342130 0.081138 -0.032999 -0.019990 4 C -0.019990 -0.032999 0.081138 5.342130 0.439249 -0.105831 5 C -0.032999 -0.086032 -0.032999 0.439249 5.281967 0.439249 6 C 0.081138 -0.032999 -0.019990 -0.105831 0.439249 5.342130 7 H 0.392458 -0.044209 0.003246 0.000120 0.000416 -0.009475 8 H -0.043443 0.407743 -0.043443 0.000473 -0.000292 0.000473 9 H 0.000473 -0.000292 0.000473 -0.043443 0.407743 -0.043443 10 H -0.016299 -0.000074 0.000333 0.000907 -0.054319 0.395202 11 H -0.009475 0.000416 0.000120 0.003246 -0.044209 0.392458 12 H 0.395202 -0.054319 0.000907 0.000333 -0.000074 -0.016299 13 H 0.003246 -0.044209 0.392458 -0.009475 0.000416 0.000120 14 H 0.000907 -0.054319 0.395202 -0.016299 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016299 0.395202 -0.054319 0.000907 16 H 0.000120 0.000416 -0.009475 0.392458 -0.044209 0.003246 7 8 9 10 11 12 1 C 0.392458 -0.043443 0.000473 -0.016299 -0.009475 0.395202 2 C -0.044209 0.407743 -0.000292 -0.000074 0.000416 -0.054319 3 C 0.003246 -0.043443 0.000473 0.000333 0.000120 0.000907 4 C 0.000120 0.000473 -0.043443 0.000907 0.003246 0.000333 5 C 0.000416 -0.000292 0.407743 -0.054319 -0.044209 -0.000074 6 C -0.009475 0.000473 -0.043443 0.395202 0.392458 -0.016299 7 H 0.468328 -0.002367 -0.000007 0.000226 -0.000081 -0.023494 8 H -0.002367 0.469692 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469692 0.002373 -0.002367 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477425 -0.023494 -0.001576 11 H -0.000081 -0.000007 -0.002367 -0.023494 0.468328 0.000226 12 H -0.023494 0.002373 -0.000006 -0.001576 0.000226 0.477425 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000907 0.000333 0.000120 2 C -0.044209 -0.054319 -0.000074 0.000416 3 C 0.392458 0.395202 -0.016299 -0.009475 4 C -0.009475 -0.016299 0.395202 0.392458 5 C 0.000416 -0.000074 -0.054319 -0.044209 6 C 0.000120 0.000333 0.000907 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002367 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468328 -0.023494 0.000226 -0.000081 14 H -0.023494 0.477425 -0.001576 0.000226 15 H 0.000226 -0.001576 0.477425 -0.023494 16 H -0.000081 0.000226 -0.023494 0.468328 Mulliken atomic charges: 1 1 C -0.427221 2 C -0.219513 3 C -0.427221 4 C -0.427221 5 C -0.219513 6 C -0.427221 7 H 0.214931 8 H 0.208769 9 H 0.208769 10 H 0.217661 11 H 0.214931 12 H 0.217661 13 H 0.214931 14 H 0.217661 15 H 0.217661 16 H 0.214931 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005372 2 C -0.010744 3 C 0.005372 4 C 0.005372 5 C -0.010744 6 C 0.005372 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1589 Tot= 0.1589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7157 YY= -44.8186 ZZ= -36.1437 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1770 YY= -5.9259 ZZ= 2.7490 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4123 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4172 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2535 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7469 YYYY= -435.1652 ZZZZ= -89.1401 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4463 XXZZ= -68.2388 YYZZ= -75.9975 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288318808968D+02 E-N=-9.960096252891D+02 KE= 2.312138645925D+02 Symmetry A1 KE= 7.439067942029D+01 Symmetry A2 KE= 3.974689656160D+01 Symmetry B1 KE= 4.104616898455D+01 Symmetry B2 KE= 7.603011962604D+01 1|1|UNPC-JAKE-PC|FTS|RHF|3-21G|C6H10|JAKE|03-Feb-2014|0||# opt=qst2 fr eq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.672115292 ,2.7069024946,-0.2319846784|C,-1.4113953357,1.5507238974,-0.0727739777 |C,-0.8761757062,0.4234692139,0.5200740682|C,0.6724770032,-0.161521392 4,-0.8358948779|C,0.6001896391,0.7908645003,-1.8340770392|C,0.87653741 74,2.1219118883,-1.5879536245|H,-1.0991208189,3.5427266481,-0.75390005 99|H,-2.2669883456,1.4166748706,-0.7119323884|H,0.001569628,0.55974607 28,-2.6982358029|H,1.6352518829,2.3692877513,-0.8690653939|H,0.7488544 553,2.8446694468,-2.3719497812|H,0.0490715028,2.9684541213,0.519762020 6|H,-1.4583954866,-0.4775520333,0.5701963224|H,-0.1675413396,0.5445593 39,1.3180823776|H,1.4186390405,-0.054607031,-0.0707450368|H,0.38957978 76,-1.1756092346,-1.047853399||Version=IA32W-G09RevB.01|State=1-A1|HF= -231.6028023|RMSD=4.728e-009|RMSF=6.959e-005|Dipole=0.0428111,0.010750 3,0.0442567|Quadrupole=-1.3318635,1.8468113,-0.5149478,1.3014576,2.949 2654,-1.2110973|PG=C02V [SGV(C2H2),X(C4H8)]||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 03 19:41:09 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: F:\CompPHYS\JG_parte_Qst2_OPTFREQ_numbered_likets.chk Charge = 0 Multiplicity = 1 C,0,-0.672115292,2.7069024946,-0.2319846784 C,0,-1.4113953357,1.5507238974,-0.0727739777 C,0,-0.8761757062,0.4234692139,0.5200740682 C,0,0.6724770032,-0.1615213924,-0.8358948779 C,0,0.6001896391,0.7908645003,-1.8340770392 C,0,0.8765374174,2.1219118883,-1.5879536245 H,0,-1.0991208189,3.5427266481,-0.7539000599 H,0,-2.2669883456,1.4166748706,-0.7119323884 H,0,0.001569628,0.5597460728,-2.6982358029 H,0,1.6352518829,2.3692877513,-0.8690653939 H,0,0.7488544553,2.8446694468,-2.3719497812 H,0,0.0490715028,2.9684541213,0.5197620206 H,0,-1.4583954866,-0.4775520333,0.5701963224 H,0,-0.1675413396,0.544559339,1.3180823776 H,0,1.4186390405,-0.054607031,-0.0707450368 H,0,0.3895797876,-1.1756092346,-1.047853399 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) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0741 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) 2.1399 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0741 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0741 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 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) 1.0741 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6414 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8446 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6827 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6678 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4618 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4618 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3859 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6414 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8446 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.1024 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3832 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6827 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3859 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3832 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.1024 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8446 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6414 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6827 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6678 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4618 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4618 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8446 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6414 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6827 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3859 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.1024 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3832 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3859 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3832 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.1024 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0553 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4293 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4109 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9632 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.761 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0553 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4109 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.865 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4293 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9632 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1191 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3867 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3867 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4942 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1191 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4942 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.761 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.865 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4109 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9632 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0553 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4293 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4109 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0553 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9632 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4293 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.761 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.865 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1191 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3867 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3867 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4942 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1191 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4942 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.761 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.865 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 -0.672115 2.706902 -0.231985 2 6 0 -1.411395 1.550724 -0.072774 3 6 0 -0.876176 0.423469 0.520074 4 6 0 0.672477 -0.161521 -0.835895 5 6 0 0.600190 0.790865 -1.834077 6 6 0 0.876537 2.121912 -1.587954 7 1 0 -1.099121 3.542727 -0.753900 8 1 0 -2.266988 1.416675 -0.711932 9 1 0 0.001570 0.559746 -2.698236 10 1 0 1.635252 2.369288 -0.869065 11 1 0 0.748854 2.844669 -2.371950 12 1 0 0.049072 2.968454 0.519762 13 1 0 -1.458395 -0.477552 0.570196 14 1 0 -0.167541 0.544559 1.318082 15 1 0 1.418639 -0.054607 -0.070745 16 1 0 0.389580 -1.175609 -1.047853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381532 0.000000 3 C 2.412737 1.381532 0.000000 4 C 3.224979 2.802974 2.139904 0.000000 5 C 2.802974 2.779577 2.802974 1.381532 0.000000 6 C 2.139904 2.802974 3.224979 2.412737 1.381532 7 H 1.073933 2.128268 3.376756 4.106913 3.409866 8 H 2.106812 1.076351 2.106812 3.338641 3.141903 9 H 3.338641 3.141903 3.338641 2.106812 1.076351 10 H 2.417395 3.253642 3.467447 2.707957 2.119911 11 H 2.572467 3.409866 4.106913 3.376756 2.128268 12 H 1.074078 2.119911 2.707957 3.467447 3.253642 13 H 3.376756 2.128268 1.073933 2.572467 3.409866 14 H 2.707957 2.119911 1.074078 2.417395 3.253642 15 H 3.467447 3.253642 2.417395 1.074078 2.119911 16 H 4.106913 3.409866 2.572467 1.073933 2.128268 6 7 8 9 10 6 C 0.000000 7 H 2.572467 0.000000 8 H 3.338641 2.426061 0.000000 9 H 2.106812 3.726947 3.134658 0.000000 10 H 1.074078 2.977754 4.019906 3.047823 0.000000 11 H 1.073933 2.553504 3.726947 2.426061 1.808411 12 H 2.417395 1.808411 3.047823 4.019906 2.191760 13 H 4.106913 4.247935 2.426061 3.726947 4.443717 14 H 3.467447 3.761643 3.047823 4.019906 3.370951 15 H 2.707957 4.443717 4.019906 3.047823 2.561153 16 H 3.376756 4.956343 3.726947 2.426061 3.761643 11 12 13 14 15 11 H 0.000000 12 H 2.977754 0.000000 13 H 4.956343 3.761643 0.000000 14 H 4.443717 2.561153 1.808411 0.000000 15 H 3.761643 3.370951 2.977754 2.191760 0.000000 16 H 4.247935 4.443717 2.553504 2.977754 1.808411 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 1.206369 1.069952 0.178389 2 6 0 0.000000 1.389789 -0.414074 3 6 0 -1.206369 1.069952 0.178389 4 6 0 -1.206369 -1.069952 0.178389 5 6 0 0.000000 -1.389789 -0.414074 6 6 0 1.206369 -1.069952 0.178389 7 1 0 2.123967 1.276752 -0.339856 8 1 0 0.000000 1.567329 -1.475682 9 1 0 0.000000 -1.567329 -1.475682 10 1 0 1.280576 -1.095880 1.249586 11 1 0 2.123967 -1.276752 -0.339856 12 1 0 1.280576 1.095880 1.249586 13 1 0 -2.123967 1.276752 -0.339856 14 1 0 -1.280576 1.095880 1.249586 15 1 0 -1.280576 -1.095880 1.249586 16 1 0 -2.123967 -1.276752 -0.339856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350250 3.7586562 2.3802315 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 228.8318808968 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: F:\CompPHYS\JG_parte_Qst2_OPTFREQ_numbered_likets.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) = -231.602802257 A.U. after 1 cycles Convg = 0.5984D-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 4.04D+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= 8.22D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-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= 5.56D-09 2.49D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.10D-13 3.04D-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= 6.84D-03 3.64D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.27D-04 3.31D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.07D-06 2.82D-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= 2.61D-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 2.32D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16952 -11.16895 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09237 -1.03907 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77588 -0.72510 -0.66471 -0.62739 -0.61205 Alpha occ. eigenvalues -- -0.56347 -0.54061 -0.52289 -0.50442 -0.48524 Alpha occ. eigenvalues -- -0.47666 -0.31351 -0.29210 Alpha virt. eigenvalues -- 0.14560 0.17070 0.26444 0.28740 0.30583 Alpha virt. eigenvalues -- 0.31836 0.34071 0.35704 0.37636 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42541 0.43022 0.48102 0.53549 Alpha virt. eigenvalues -- 0.59313 0.63300 0.84101 0.87175 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98634 1.00496 1.01014 1.07032 Alpha virt. eigenvalues -- 1.08304 1.09473 1.12994 1.16168 1.18656 Alpha virt. eigenvalues -- 1.25685 1.25781 1.31734 1.32593 1.32653 Alpha virt. eigenvalues -- 1.36837 1.37302 1.37364 1.40834 1.41349 Alpha virt. eigenvalues -- 1.43869 1.46674 1.47404 1.61239 1.78609 Alpha virt. eigenvalues -- 1.84833 1.86663 1.97388 2.11059 2.63448 Alpha virt. eigenvalues -- 2.69586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342130 0.439249 -0.105831 -0.019990 -0.032999 0.081138 2 C 0.439249 5.281967 0.439249 -0.032999 -0.086032 -0.032999 3 C -0.105831 0.439249 5.342130 0.081138 -0.032999 -0.019990 4 C -0.019990 -0.032999 0.081138 5.342130 0.439249 -0.105831 5 C -0.032999 -0.086032 -0.032999 0.439249 5.281967 0.439249 6 C 0.081138 -0.032999 -0.019990 -0.105831 0.439249 5.342130 7 H 0.392458 -0.044209 0.003246 0.000120 0.000416 -0.009475 8 H -0.043443 0.407743 -0.043443 0.000473 -0.000292 0.000473 9 H 0.000473 -0.000292 0.000473 -0.043443 0.407743 -0.043443 10 H -0.016299 -0.000074 0.000333 0.000907 -0.054319 0.395202 11 H -0.009475 0.000416 0.000120 0.003246 -0.044209 0.392458 12 H 0.395202 -0.054319 0.000907 0.000333 -0.000074 -0.016299 13 H 0.003246 -0.044209 0.392458 -0.009475 0.000416 0.000120 14 H 0.000907 -0.054319 0.395202 -0.016299 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016299 0.395202 -0.054319 0.000907 16 H 0.000120 0.000416 -0.009475 0.392458 -0.044209 0.003246 7 8 9 10 11 12 1 C 0.392458 -0.043443 0.000473 -0.016299 -0.009475 0.395202 2 C -0.044209 0.407743 -0.000292 -0.000074 0.000416 -0.054319 3 C 0.003246 -0.043443 0.000473 0.000333 0.000120 0.000907 4 C 0.000120 0.000473 -0.043443 0.000907 0.003246 0.000333 5 C 0.000416 -0.000292 0.407743 -0.054319 -0.044209 -0.000074 6 C -0.009475 0.000473 -0.043443 0.395202 0.392458 -0.016299 7 H 0.468328 -0.002367 -0.000007 0.000226 -0.000081 -0.023494 8 H -0.002367 0.469692 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469692 0.002373 -0.002367 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477425 -0.023494 -0.001576 11 H -0.000081 -0.000007 -0.002367 -0.023494 0.468328 0.000226 12 H -0.023494 0.002373 -0.000006 -0.001576 0.000226 0.477425 13 H -0.000059 -0.002367 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000907 0.000333 0.000120 2 C -0.044209 -0.054319 -0.000074 0.000416 3 C 0.392458 0.395202 -0.016299 -0.009475 4 C -0.009475 -0.016299 0.395202 0.392458 5 C 0.000416 -0.000074 -0.054319 -0.044209 6 C 0.000120 0.000333 0.000907 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002367 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002367 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468328 -0.023494 0.000226 -0.000081 14 H -0.023494 0.477425 -0.001576 0.000226 15 H 0.000226 -0.001576 0.477425 -0.023494 16 H -0.000081 0.000226 -0.023494 0.468328 Mulliken atomic charges: 1 1 C -0.427221 2 C -0.219513 3 C -0.427221 4 C -0.427221 5 C -0.219513 6 C -0.427221 7 H 0.214931 8 H 0.208769 9 H 0.208769 10 H 0.217661 11 H 0.214931 12 H 0.217661 13 H 0.214931 14 H 0.217661 15 H 0.217661 16 H 0.214931 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005372 2 C -0.010744 3 C 0.005372 4 C 0.005372 5 C -0.010744 6 C 0.005372 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064358 2 C -0.168940 3 C 0.064358 4 C 0.064358 5 C -0.168940 6 C 0.064358 7 H 0.004951 8 H 0.022940 9 H 0.022940 10 H 0.003691 11 H 0.004951 12 H 0.003691 13 H 0.004951 14 H 0.003691 15 H 0.003691 16 H 0.004951 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073000 2 C -0.146000 3 C 0.073000 4 C 0.073000 5 C -0.146000 6 C 0.073000 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): = 587.7932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1589 Tot= 0.1589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7157 YY= -44.8186 ZZ= -36.1437 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1770 YY= -5.9259 ZZ= 2.7490 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4123 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4172 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2535 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7469 YYYY= -435.1652 ZZZZ= -89.1401 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4463 XXZZ= -68.2388 YYZZ= -75.9975 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288318808968D+02 E-N=-9.960096252948D+02 KE= 2.312138646027D+02 Symmetry A1 KE= 7.439067943564D+01 Symmetry A2 KE= 3.974689655352D+01 Symmetry B1 KE= 4.104616898628D+01 Symmetry B2 KE= 7.603011962729D+01 Exact polarizability: 74.235 0.000 63.747 0.000 0.000 50.324 Approx polarizability: 74.157 0.000 59.559 0.000 0.000 47.587 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 --- -840.4541 -6.9491 -4.3429 0.0008 0.0010 0.0035 Low frequencies --- 4.2842 155.0551 381.8885 ****** 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 -- -840.4541 155.0551 381.8885 Red. masses -- 8.4439 2.2239 5.3789 Frc consts -- 3.5141 0.0315 0.4622 IR Inten -- 1.6293 0.0000 0.0601 Raman Activ -- 27.0423 0.1943 42.0091 Depolar (P) -- 0.7500 0.7500 0.1871 Depolar (U) -- 0.8571 0.8571 0.3152 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 0.28 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 0.28 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.28 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 -0.28 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 -0.07 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 0.07 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 0.07 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.07 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 -- 395.2239 441.9257 459.3115 Red. masses -- 4.5464 2.1402 2.1542 Frc consts -- 0.4184 0.2463 0.2678 IR Inten -- 0.0000 12.2248 0.0035 Raman Activ -- 21.0747 18.1763 1.7740 Depolar (P) -- 0.7500 0.7500 0.1168 Depolar (U) -- 0.8571 0.8571 0.2091 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 -0.16 0.22 -0.04 -0.06 -0.24 0.09 0.21 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 0.16 0.22 0.04 0.06 -0.24 -0.09 0.21 -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 0.16 -0.22 -0.04 -0.06 -0.24 -0.09 -0.21 -0.18 -0.06 15 1 -0.16 -0.22 0.04 0.06 -0.24 0.09 -0.21 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 -- 459.5537 494.1521 858.2221 Red. masses -- 1.7171 1.8140 1.4375 Frc consts -- 0.2137 0.2610 0.6238 IR Inten -- 2.7624 0.0416 0.1283 Raman Activ -- 0.6454 8.2342 5.1416 Depolar (P) -- 0.7500 0.1982 0.7299 Depolar (U) -- 0.8571 0.3308 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -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 0.01 -0.03 -0.08 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.01 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 0.01 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 -- 865.1440 871.9003 885.7062 Red. masses -- 1.2606 1.4581 1.0881 Frc consts -- 0.5559 0.6531 0.5029 IR Inten -- 15.9092 71.8482 7.4698 Raman Activ -- 1.1299 6.2297 0.6252 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 -- 980.9293 1084.9530 1105.5832 Red. masses -- 1.2298 1.0422 1.8297 Frc consts -- 0.6972 0.7228 1.3177 IR Inten -- 0.0000 0.0000 2.6491 Raman Activ -- 0.7814 3.8248 7.1714 Depolar (P) -- 0.7500 0.7500 0.0472 Depolar (U) -- 0.8571 0.8571 0.0901 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 -- 1118.9994 1130.9052 1160.5256 Red. masses -- 1.0766 1.9130 1.2583 Frc consts -- 0.7943 1.4415 0.9985 IR Inten -- 0.2026 26.5496 0.1539 Raman Activ -- 0.0001 0.1153 19.2374 Depolar (P) -- 0.7500 0.7500 0.3212 Depolar (U) -- 0.8571 0.8571 0.4862 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 -- 1162.4541 1187.9450 1197.8987 Red. masses -- 1.2215 1.2195 1.2365 Frc consts -- 0.9725 1.0140 1.0454 IR Inten -- 31.5000 0.0000 0.0000 Raman Activ -- 2.9752 5.4491 6.9545 Depolar (P) -- 0.7500 0.1492 0.7500 Depolar (U) -- 0.8571 0.2597 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 0.06 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.03 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.03 -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 0.06 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 -0.06 -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 -0.06 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.1328 1396.2249 1403.0158 Red. masses -- 1.2709 1.4491 2.0934 Frc consts -- 1.1111 1.6644 2.4278 IR Inten -- 20.3202 3.5484 2.1028 Raman Activ -- 3.2294 7.0407 2.6135 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 -- 1417.5560 1423.2966 1582.8600 Red. masses -- 1.8763 1.3473 1.3356 Frc consts -- 2.2214 1.6081 1.9716 IR Inten -- 0.1050 0.0000 10.4172 Raman Activ -- 9.9441 8.8579 0.0164 Depolar (P) -- 0.0497 0.7500 0.7500 Depolar (U) -- 0.0948 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 -- 1599.6527 1671.3216 1686.8671 Red. masses -- 1.1985 1.2689 1.5056 Frc consts -- 1.8069 2.0882 2.5243 IR Inten -- 0.0000 0.5788 0.0564 Raman Activ -- 9.3418 3.5493 23.4350 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 -- 1687.0526 1747.2136 3302.3739 Red. masses -- 1.2399 2.8513 1.0722 Frc consts -- 2.0792 5.1285 6.8896 IR Inten -- 8.5117 0.0000 0.7203 Raman Activ -- 10.5208 22.1610 20.8971 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 0.12 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.10 -0.55 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.10 0.55 10 1 0.32 -0.07 -0.06 0.30 -0.02 -0.07 0.01 0.00 0.17 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.21 -0.05 -0.12 12 1 0.32 0.07 -0.06 -0.30 -0.02 0.07 -0.01 0.00 -0.17 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.21 -0.05 0.12 14 1 -0.32 0.07 -0.06 -0.30 0.02 -0.07 0.01 0.00 -0.17 15 1 -0.32 -0.07 -0.06 0.30 0.02 0.07 -0.01 0.00 0.17 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.21 -0.05 -0.12 34 35 36 A2 A1 B2 Frequencies -- 3303.8658 3307.5354 3309.8642 Red. masses -- 1.0588 1.0817 1.0740 Frc consts -- 6.8095 6.9720 6.9322 IR Inten -- 0.0000 27.2728 30.8543 Raman Activ -- 27.5529 78.2305 1.8104 Depolar (P) -- 0.7500 0.6986 0.7500 Depolar (U) -- 0.8571 0.8226 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 -0.03 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 0.03 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 -0.18 -0.04 0.11 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.39 9 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.39 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 0.18 -0.04 -0.11 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 0.18 -0.04 0.11 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 -0.18 -0.04 -0.11 37 38 39 B1 A1 A2 Frequencies -- 3318.3553 3325.4834 3380.4524 Red. masses -- 1.0557 1.0643 1.1152 Frc consts -- 6.8489 6.9347 7.5084 IR Inten -- 31.3249 1.0139 0.0000 Raman Activ -- 0.3869 362.3131 23.0733 Depolar (P) -- 0.7500 0.0777 0.7500 Depolar (U) -- 0.8571 0.1442 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 0.27 0.06 -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 0.35 0.03 0.00 0.31 11 1 -0.29 0.06 0.17 0.27 -0.06 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.36 0.02 0.00 0.35 -0.03 0.00 -0.31 13 1 -0.29 0.06 -0.17 -0.27 0.06 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.36 -0.02 0.00 0.35 -0.03 0.00 0.31 15 1 -0.02 0.00 0.36 -0.02 0.00 0.35 0.03 0.00 -0.31 16 1 -0.29 -0.06 -0.17 -0.27 -0.06 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3384.5438 3397.6291 3404.4695 Red. masses -- 1.1149 1.1140 1.1139 Frc consts -- 7.5246 7.5768 7.6064 IR Inten -- 1.4631 12.1688 40.2925 Raman Activ -- 36.1336 91.7702 96.7367 Depolar (P) -- 0.7500 0.7500 0.6151 Depolar (U) -- 0.8571 0.8571 0.7617 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 -0.16 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 -0.16 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 -0.16 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 -0.16 ------------------- - 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 -- 397.95618 480.15597 758.22087 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) 0.21765 0.18039 0.11423 Rotational constants (GHZ): 4.53502 3.75866 2.38023 1 imaginary frequencies ignored. Zero-point vibrational energy 398751.5 (Joules/Mol) 95.30389 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.09 549.45 568.64 635.83 660.85 (Kelvin) 661.19 710.97 1234.79 1244.75 1254.47 1274.33 1411.34 1561.00 1590.69 1609.99 1627.12 1669.74 1672.51 1709.19 1723.51 1752.62 2008.85 2018.62 2039.54 2047.80 2277.38 2301.54 2404.66 2427.02 2427.29 2513.85 4751.37 4753.52 4758.80 4762.15 4774.37 4784.62 4863.71 4869.60 4888.42 4898.27 Zero-point correction= 0.151876 (Hartree/Particle) Thermal correction to Energy= 0.157507 Thermal correction to Enthalpy= 0.158451 Thermal correction to Gibbs Free Energy= 0.123684 Sum of electronic and zero-point Energies= -231.450926 Sum of electronic and thermal Energies= -231.445296 Sum of electronic and thermal Enthalpies= -231.444352 Sum of electronic and thermal Free Energies= -231.479118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.837 21.565 73.172 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.059 15.604 8.946 Vibration 1 0.620 1.897 2.609 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.817 1.340 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128617D-56 -56.890703 -130.995685 Total V=0 0.927795D+13 12.967452 29.858662 Vib (Bot) 0.645917D-69 -69.189823 -159.315456 Vib (Bot) 1 0.130578D+01 0.115871 0.266804 Vib (Bot) 2 0.472825D+00 -0.325299 -0.749029 Vib (Bot) 3 0.452547D+00 -0.344337 -0.792864 Vib (Bot) 4 0.390577D+00 -0.408294 -0.940131 Vib (Bot) 5 0.370522D+00 -0.431186 -0.992843 Vib (Bot) 6 0.370252D+00 -0.431502 -0.993571 Vib (Bot) 7 0.334318D+00 -0.475840 -1.095661 Vib (V=0) 0.465942D+01 0.668332 1.538890 Vib (V=0) 1 0.189824D+01 0.278351 0.640927 Vib (V=0) 2 0.118816D+01 0.074875 0.172406 Vib (V=0) 3 0.117439D+01 0.069811 0.160747 Vib (V=0) 4 0.113447D+01 0.054792 0.126164 Vib (V=0) 5 0.112232D+01 0.050118 0.115401 Vib (V=0) 6 0.112216D+01 0.050056 0.115258 Vib (V=0) 7 0.110147D+01 0.041974 0.096648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681276D+05 4.833323 11.129138 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141207 -0.000092650 -0.000072826 2 6 0.000081555 0.000020040 0.000082974 3 6 -0.000128195 0.000052959 -0.000120783 4 6 -0.000083735 0.000036164 -0.000159712 5 6 0.000080156 0.000020568 0.000084198 6 6 -0.000096747 -0.000109444 -0.000111755 7 1 0.000010454 -0.000009971 -0.000033562 8 1 -0.000001274 -0.000001019 -0.000003440 9 1 -0.000003498 -0.000000179 -0.000001493 10 1 0.000095734 0.000029047 0.000077229 11 1 -0.000035223 0.000007283 0.000006432 12 1 0.000077779 0.000035830 0.000092951 13 1 0.000010131 -0.000013584 -0.000032372 14 1 0.000075831 0.000014034 0.000100129 15 1 0.000093787 0.000007252 0.000084408 16 1 -0.000035546 0.000003670 0.000007622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159712 RMS 0.000069589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126006 RMS 0.000033853 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 --- -0.07809 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01701 0.03079 0.03117 0.03761 0.03991 Eigenvalues --- 0.04924 0.04995 0.05487 0.05885 0.06444 Eigenvalues --- 0.06457 0.06622 0.06645 0.06916 0.07536 Eigenvalues --- 0.08520 0.08742 0.10158 0.13078 0.13193 Eigenvalues --- 0.14242 0.16298 0.22105 0.38546 0.38617 Eigenvalues --- 0.38969 0.39118 0.39306 0.39629 0.39777 Eigenvalues --- 0.39810 0.39894 0.40212 0.40280 0.48002 Eigenvalues --- 0.48478 0.57754 Eigenvectors required to have negative eigenvalues: R16 R6 R12 R4 R1 1 -0.55521 0.55521 0.15005 -0.15005 0.15005 R9 D4 D23 D28 D10 1 -0.15005 -0.11740 0.11740 0.11740 -0.11740 Angle between quadratic step and forces= 55.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035755 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 -0.00008 0.00000 -0.00017 -0.00017 2.61055 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.02971 0.00013 0.00000 0.00032 0.00032 2.03003 R4 2.61072 -0.00008 0.00000 -0.00017 -0.00017 2.61055 R5 2.03401 0.00000 0.00000 0.00004 0.00004 2.03404 R6 4.04383 0.00001 0.00000 0.00015 0.00015 4.04398 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.02971 0.00013 0.00000 0.00032 0.00032 2.03003 R9 2.61072 -0.00008 0.00000 -0.00017 -0.00017 2.61055 R10 2.02971 0.00013 0.00000 0.00032 0.00032 2.03003 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61072 -0.00008 0.00000 -0.00017 -0.00017 2.61055 R13 2.03401 0.00000 0.00000 0.00004 0.00004 2.03404 R14 2.02971 0.00013 0.00000 0.00032 0.00032 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04383 0.00001 0.00000 0.00015 0.00015 4.04398 A1 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A2 2.07423 0.00000 0.00000 0.00016 0.00016 2.07439 A3 2.00159 0.00000 0.00000 0.00006 0.00006 2.00165 A4 2.12350 0.00003 0.00000 0.00029 0.00029 2.12379 A5 2.05009 -0.00002 0.00000 -0.00020 -0.00020 2.04989 A6 2.05009 -0.00002 0.00000 -0.00020 -0.00020 2.04989 A7 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 A8 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A9 2.07423 0.00000 0.00000 0.00016 0.00016 2.07439 A10 1.76457 -0.00002 0.00000 -0.00051 -0.00051 1.76406 A11 1.59494 0.00001 0.00000 0.00019 0.00019 1.59512 A12 2.00159 0.00000 0.00000 0.00006 0.00006 2.00165 A13 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 A14 1.59494 0.00001 0.00000 0.00019 0.00019 1.59512 A15 1.76457 -0.00002 0.00000 -0.00051 -0.00051 1.76406 A16 2.07423 0.00000 0.00000 0.00016 0.00016 2.07439 A17 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A18 2.00159 0.00000 0.00000 0.00006 0.00006 2.00165 A19 2.12350 0.00003 0.00000 0.00029 0.00029 2.12379 A20 2.05009 -0.00002 0.00000 -0.00020 -0.00020 2.04989 A21 2.05009 -0.00002 0.00000 -0.00020 -0.00020 2.04989 A22 2.07423 0.00000 0.00000 0.00016 0.00016 2.07439 A23 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A24 2.00159 0.00000 0.00000 0.00006 0.00006 2.00165 A25 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 A26 1.76457 -0.00002 0.00000 -0.00051 -0.00051 1.76406 A27 1.59494 0.00001 0.00000 0.00019 0.00019 1.59512 A28 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 A29 1.59494 0.00001 0.00000 0.00019 0.00019 1.59512 A30 1.76457 -0.00002 0.00000 -0.00051 -0.00051 1.76406 D1 3.07274 -0.00003 0.00000 -0.00080 -0.00080 3.07194 D2 0.30420 -0.00001 0.00000 -0.00041 -0.00041 0.30379 D3 -0.60058 -0.00001 0.00000 -0.00041 -0.00041 -0.60100 D4 2.91406 0.00000 0.00000 -0.00002 -0.00002 2.91404 D5 -1.13029 0.00001 0.00000 0.00014 0.00014 -1.13015 D6 -3.07274 0.00003 0.00000 0.00080 0.00080 -3.07194 D7 0.60058 0.00001 0.00000 0.00041 0.00041 0.60100 D8 1.63825 -0.00001 0.00000 -0.00025 -0.00025 1.63801 D9 -0.30420 0.00001 0.00000 0.00041 0.00041 -0.30379 D10 -2.91406 0.00000 0.00000 0.00002 0.00002 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09647 0.00000 0.00000 0.00022 0.00022 2.09669 D13 -2.17096 0.00001 0.00000 0.00026 0.00026 -2.17070 D14 2.17096 -0.00001 0.00000 -0.00026 -0.00026 2.17070 D15 -2.01575 0.00000 0.00000 -0.00004 -0.00004 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09647 0.00000 0.00000 -0.00022 -0.00022 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01575 0.00000 0.00000 0.00004 0.00004 2.01580 D20 1.13029 -0.00001 0.00000 -0.00014 -0.00014 1.13015 D21 -1.63825 0.00001 0.00000 0.00025 0.00025 -1.63801 D22 -0.60058 -0.00001 0.00000 -0.00041 -0.00041 -0.60100 D23 2.91406 0.00000 0.00000 -0.00002 -0.00002 2.91404 D24 3.07274 -0.00003 0.00000 -0.00080 -0.00080 3.07194 D25 0.30420 -0.00001 0.00000 -0.00041 -0.00041 0.30379 D26 0.60058 0.00001 0.00000 0.00041 0.00041 0.60100 D27 -3.07274 0.00003 0.00000 0.00080 0.00080 -3.07194 D28 -2.91406 0.00000 0.00000 0.00002 0.00002 -2.91404 D29 -0.30420 0.00001 0.00000 0.00041 0.00041 -0.30379 D30 1.13029 -0.00001 0.00000 -0.00014 -0.00014 1.13015 D31 -1.63825 0.00001 0.00000 0.00025 0.00025 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09647 0.00000 0.00000 -0.00022 -0.00022 -2.09669 D34 2.17096 -0.00001 0.00000 -0.00026 -0.00026 2.17070 D35 -2.17096 0.00001 0.00000 0.00026 0.00026 -2.17070 D36 2.01575 0.00000 0.00000 0.00004 0.00004 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09647 0.00000 0.00000 0.00022 0.00022 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01575 0.00000 0.00000 -0.00004 -0.00004 -2.01580 D41 -1.13029 0.00001 0.00000 0.00014 0.00014 -1.13015 D42 1.63825 -0.00001 0.00000 -0.00025 -0.00025 1.63801 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-2.334795D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0741 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0741 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R10 R(4,15) 1.0741 -DE/DX = 0.0001 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0741 -DE/DX = 0.0001 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1399 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6414 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8446 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6827 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6678 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4618 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4618 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3859 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6414 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8446 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.1024 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3832 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6827 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3859 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3832 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.1024 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8446 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6414 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6827 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6678 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4618 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4618 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8446 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6414 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6827 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3859 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.1024 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3832 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3859 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3832 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.1024 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0553 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4293 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4109 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9632 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.761 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0553 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4109 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.865 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4293 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9632 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1191 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3867 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3867 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4942 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1191 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4942 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.761 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.865 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4109 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9632 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0553 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4293 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4109 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0553 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9632 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4293 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.761 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.865 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1191 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3867 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3867 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4942 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1191 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4942 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.761 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.865 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-JAKE-PC|Freq|RHF|3-21G|C6H10|JAKE|03-Feb-2014|0||#N Geom=AllC heck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Require d||0,1|C,-0.672115292,2.7069024946,-0.2319846784|C,-1.4113953357,1.550 7238974,-0.0727739777|C,-0.8761757062,0.4234692139,0.5200740682|C,0.67 24770032,-0.1615213924,-0.8358948779|C,0.6001896391,0.7908645003,-1.83 40770392|C,0.8765374174,2.1219118883,-1.5879536245|H,-1.0991208189,3.5 427266481,-0.7539000599|H,-2.2669883456,1.4166748706,-0.7119323884|H,0 .001569628,0.5597460728,-2.6982358029|H,1.6352518829,2.3692877513,-0.8 690653939|H,0.7488544553,2.8446694468,-2.3719497812|H,0.0490715028,2.9 684541213,0.5197620206|H,-1.4583954866,-0.4775520333,0.5701963224|H,-0 .1675413396,0.544559339,1.3180823776|H,1.4186390405,-0.054607031,-0.07 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File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 03 19:41:13 2014.