Entering Link 1 = C:\G09W\l1.exe PID= 4464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\CHAIR_TS_631g2.chk -------------------------------------------------------- # opt=(ts,modredundant) b3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.95045 -1.21875 -0.25423 C 1.43136 0. 0.26029 H 1.31218 -2.14538 0.19102 H 0.81497 -1.29933 -1.33133 H 1.82457 -0.00006 1.27742 C 0.9504 1.21877 -0.25408 H 0.81449 1.29953 -1.33107 H 1.31236 2.14527 0.19126 C -0.95044 -1.21876 0.25423 C -1.43136 -0.00002 -0.26029 H -1.31215 -2.1454 -0.19102 H -0.81496 -1.29934 1.33133 H -1.82457 -0.00008 -1.27742 C -0.95041 1.21876 0.25408 H -0.8145 1.29952 1.33107 H -1.31239 2.14526 -0.19126 The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4076 estimate D2E/DX2 ! ! R2 R(1,3) 1.0898 estimate D2E/DX2 ! ! R3 R(1,4) 1.0886 estimate D2E/DX2 ! ! R4 R(1,9) 1.9677 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,11) 2.4458 estimate D2E/DX2 ! ! R6 R(1,12) 2.3743 estimate D2E/DX2 ! ! R7 R(2,5) 1.0905 estimate D2E/DX2 ! ! R8 R(2,6) 1.4076 estimate D2E/DX2 ! ! R9 R(3,9) 2.4458 estimate D2E/DX2 ! ! R10 R(4,9) 2.3743 estimate D2E/DX2 ! ! R11 R(6,7) 1.0885 estimate D2E/DX2 ! ! R12 R(6,8) 1.0898 estimate D2E/DX2 ! ! R13 R(6,14) 1.9676 calc D2E/DXDY, step= 0.0026 ! ! R14 R(6,15) 2.3736 estimate D2E/DX2 ! ! R15 R(6,16) 2.4459 estimate D2E/DX2 ! ! R16 R(7,14) 2.3736 estimate D2E/DX2 ! ! R17 R(8,14) 2.4459 estimate D2E/DX2 ! ! R18 R(9,10) 1.4076 estimate D2E/DX2 ! ! R19 R(9,11) 1.0898 estimate D2E/DX2 ! ! R20 R(9,12) 1.0886 estimate D2E/DX2 ! ! R21 R(10,13) 1.0905 estimate D2E/DX2 ! ! R22 R(10,14) 1.4076 estimate D2E/DX2 ! ! R23 R(14,15) 1.0885 estimate D2E/DX2 ! ! R24 R(14,16) 1.0898 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.258 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.9236 estimate D2E/DX2 ! ! A3 A(2,1,9) 103.6269 estimate D2E/DX2 ! ! A4 A(2,1,11) 129.3939 estimate D2E/DX2 ! ! A5 A(2,1,12) 92.2536 estimate D2E/DX2 ! ! A6 A(3,1,4) 112.4952 estimate D2E/DX2 ! ! A7 A(3,1,11) 88.53 estimate D2E/DX2 ! ! A8 A(3,1,12) 86.8527 estimate D2E/DX2 ! ! A9 A(4,1,11) 83.2458 estimate D2E/DX2 ! ! A10 A(4,1,12) 124.452 estimate D2E/DX2 ! ! A11 A(11,1,12) 44.1123 estimate D2E/DX2 ! ! A12 A(1,2,5) 117.651 estimate D2E/DX2 ! ! A13 A(1,2,6) 119.9582 estimate D2E/DX2 ! ! A14 A(5,2,6) 117.6523 estimate D2E/DX2 ! ! A15 A(2,6,7) 117.9343 estimate D2E/DX2 ! ! A16 A(2,6,8) 118.2472 estimate D2E/DX2 ! ! A17 A(2,6,14) 103.6338 estimate D2E/DX2 ! ! A18 A(2,6,15) 92.2626 estimate D2E/DX2 ! ! A19 A(2,6,16) 129.3977 estimate D2E/DX2 ! ! A20 A(7,6,8) 112.5006 estimate D2E/DX2 ! ! A21 A(7,6,15) 124.4284 estimate D2E/DX2 ! ! A22 A(7,6,16) 83.2118 estimate D2E/DX2 ! ! A23 A(8,6,15) 86.855 estimate D2E/DX2 ! ! A24 A(8,6,16) 88.5526 estimate D2E/DX2 ! ! A25 A(15,6,16) 44.1175 estimate D2E/DX2 ! ! A26 A(1,9,10) 103.6269 estimate D2E/DX2 ! ! A27 A(3,9,4) 44.1123 estimate D2E/DX2 ! ! A28 A(3,9,10) 129.3938 estimate D2E/DX2 ! ! A29 A(3,9,11) 88.5298 estimate D2E/DX2 ! ! A30 A(3,9,12) 83.246 estimate D2E/DX2 ! ! A31 A(4,9,10) 92.2536 estimate D2E/DX2 ! ! A32 A(4,9,11) 86.8525 estimate D2E/DX2 ! ! A33 A(4,9,12) 124.4522 estimate D2E/DX2 ! ! A34 A(10,9,11) 118.258 estimate D2E/DX2 ! ! A35 A(10,9,12) 117.9237 estimate D2E/DX2 ! ! A36 A(11,9,12) 112.4952 estimate D2E/DX2 ! ! A37 A(9,10,13) 117.651 estimate D2E/DX2 ! ! A38 A(9,10,14) 119.9583 estimate D2E/DX2 ! ! A39 A(13,10,14) 117.6522 estimate D2E/DX2 ! ! A40 A(6,14,10) 103.6338 estimate D2E/DX2 ! ! A41 A(7,14,8) 44.1176 estimate D2E/DX2 ! ! A42 A(7,14,10) 92.2625 estimate D2E/DX2 ! ! A43 A(7,14,15) 124.4284 estimate D2E/DX2 ! ! A44 A(7,14,16) 86.8552 estimate D2E/DX2 ! ! A45 A(8,14,10) 129.3978 estimate D2E/DX2 ! ! A46 A(8,14,15) 83.2118 estimate D2E/DX2 ! ! A47 A(8,14,16) 88.5528 estimate D2E/DX2 ! ! A48 A(10,14,15) 117.9343 estimate D2E/DX2 ! ! A49 A(10,14,16) 118.2472 estimate D2E/DX2 ! ! A50 A(15,14,16) 112.5006 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -22.563 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -177.619 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -163.5028 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 41.4412 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 89.8655 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -65.1905 estimate D2E/DX2 ! ! D7 D(11,1,2,5) 91.2482 estimate D2E/DX2 ! ! D8 D(11,1,2,6) -63.8078 estimate D2E/DX2 ! ! D9 D(12,1,2,5) 65.0742 estimate D2E/DX2 ! ! D10 D(12,1,2,6) -89.9818 estimate D2E/DX2 ! ! D11 D(2,1,9,10) 54.0251 estimate D2E/DX2 ! ! D12 D(1,2,6,7) -41.4178 estimate D2E/DX2 ! ! D13 D(1,2,6,8) 177.6323 estimate D2E/DX2 ! ! D14 D(1,2,6,14) 65.1853 estimate D2E/DX2 ! ! D15 D(1,2,6,15) 89.9879 estimate D2E/DX2 ! ! D16 D(1,2,6,16) 63.7934 estimate D2E/DX2 ! ! D17 D(5,2,6,7) 163.5265 estimate D2E/DX2 ! ! D18 D(5,2,6,8) 22.5766 estimate D2E/DX2 ! ! D19 D(5,2,6,14) -89.8704 estimate D2E/DX2 ! ! D20 D(5,2,6,15) -65.0678 estimate D2E/DX2 ! ! D21 D(5,2,6,16) -91.2623 estimate D2E/DX2 ! ! D22 D(2,6,14,10) -54.011 estimate D2E/DX2 ! ! D23 D(1,9,10,13) 89.8654 estimate D2E/DX2 ! ! D24 D(1,9,10,14) -65.1904 estimate D2E/DX2 ! ! D25 D(3,9,10,13) 91.2481 estimate D2E/DX2 ! ! D26 D(3,9,10,14) -63.8077 estimate D2E/DX2 ! ! D27 D(4,9,10,13) 65.0741 estimate D2E/DX2 ! ! D28 D(4,9,10,14) -89.9817 estimate D2E/DX2 ! ! D29 D(11,9,10,13) -22.5627 estimate D2E/DX2 ! ! D30 D(11,9,10,14) -177.6186 estimate D2E/DX2 ! ! D31 D(12,9,10,13) -163.5027 estimate D2E/DX2 ! ! D32 D(12,9,10,14) 41.4414 estimate D2E/DX2 ! ! D33 D(9,10,14,6) 65.1852 estimate D2E/DX2 ! ! D34 D(9,10,14,7) 89.9878 estimate D2E/DX2 ! ! D35 D(9,10,14,8) 63.7933 estimate D2E/DX2 ! ! D36 D(9,10,14,15) -41.4179 estimate D2E/DX2 ! ! D37 D(9,10,14,16) 177.6324 estimate D2E/DX2 ! ! D38 D(13,10,14,6) -89.8704 estimate D2E/DX2 ! ! D39 D(13,10,14,7) -65.0677 estimate D2E/DX2 ! ! D40 D(13,10,14,8) -91.2623 estimate D2E/DX2 ! ! D41 D(13,10,14,15) 163.5266 estimate D2E/DX2 ! ! D42 D(13,10,14,16) 22.5769 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950454 -1.218747 -0.254230 2 6 0 1.431362 0.000001 0.260294 3 1 0 1.312176 -2.145384 0.191020 4 1 0 0.814974 -1.299332 -1.331332 5 1 0 1.824567 -0.000060 1.277415 6 6 0 0.950400 1.218767 -0.254083 7 1 0 0.814488 1.299526 -1.331072 8 1 0 1.312362 2.145273 0.191259 9 6 0 -0.950440 -1.218758 0.254230 10 6 0 -1.431362 -0.000016 -0.260293 11 1 0 -1.312147 -2.145399 -0.191023 12 1 0 -0.814961 -1.299343 1.331333 13 1 0 -1.824566 -0.000082 -1.277415 14 6 0 -0.950414 1.218757 0.254082 15 1 0 -0.814503 1.299519 1.331071 16 1 0 -1.312390 2.145257 -0.191260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407606 0.000000 3 H 1.089838 2.149810 0.000000 4 H 1.088576 2.145105 1.811234 0.000000 5 H 2.143644 1.090479 2.458702 3.084307 0.000000 6 C 2.437514 1.407586 3.412698 2.742194 2.143640 7 H 2.742221 2.145168 3.798929 2.598858 3.084378 8 H 3.412634 2.149679 4.290657 3.798813 2.458565 9 C 1.967722 2.675517 2.445826 2.374276 3.198874 10 C 2.675517 2.909673 3.511878 2.807378 3.600780 11 H 2.445821 3.511876 2.651986 2.557494 4.074035 12 H 2.374278 2.807381 2.557501 3.121934 2.942474 13 H 3.198873 3.600780 4.074036 2.942470 4.454585 14 C 3.132588 2.675493 4.054718 3.459900 3.198944 15 H 3.459757 2.806995 4.205929 4.061725 2.942189 16 H 4.054744 3.512008 5.044213 4.206024 4.074296 6 7 8 9 10 6 C 0.000000 7 H 1.088531 0.000000 8 H 1.089844 1.811259 0.000000 9 C 3.132587 3.459755 4.054743 0.000000 10 C 2.675493 2.806995 3.512006 1.407605 0.000000 11 H 4.054714 4.205924 5.044210 1.089837 2.149809 12 H 3.459902 4.061727 4.206026 1.088577 2.145105 13 H 3.198943 2.942187 4.074294 2.143643 1.090480 14 C 1.967568 2.373629 2.445922 2.437515 1.407587 15 H 2.373629 3.120996 2.556956 2.742223 2.145168 16 H 2.445925 2.556960 2.652479 3.412633 2.149678 11 12 13 14 15 11 H 0.000000 12 H 1.811235 0.000000 13 H 2.458700 3.084307 0.000000 14 C 3.412699 2.742197 2.143640 0.000000 15 H 3.798931 2.598862 3.084378 1.088531 0.000000 16 H 4.290656 3.798815 2.458564 1.089843 1.811258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950456 1.218746 -0.254230 2 6 0 -1.431362 -0.000003 0.260294 3 1 0 -1.312179 2.145382 0.191020 4 1 0 -0.814976 1.299331 -1.331332 5 1 0 -1.824567 0.000058 1.277415 6 6 0 -0.950398 -1.218768 -0.254083 7 1 0 -0.814486 -1.299527 -1.331072 8 1 0 -1.312359 -2.145275 0.191259 9 6 0 0.950438 1.218759 0.254230 10 6 0 1.431362 0.000018 -0.260293 11 1 0 1.312144 2.145401 -0.191023 12 1 0 0.814959 1.299344 1.331333 13 1 0 1.824566 0.000084 -1.277415 14 6 0 0.950416 -1.218756 0.254082 15 1 0 0.814505 -1.299518 1.331071 16 1 0 1.312393 -2.145255 -0.191260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5144557 4.0702146 2.4588436 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6148702504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556982511 A.U. after 12 cycles Convg = 0.5610D-08 -V/T = 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18655 -10.18654 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80651 -0.74813 -0.69939 -0.62959 Alpha occ. eigenvalues -- -0.55613 -0.54151 -0.46976 -0.44893 -0.43216 Alpha occ. eigenvalues -- -0.40017 -0.37182 -0.36424 -0.35738 -0.34741 Alpha occ. eigenvalues -- -0.33442 -0.26419 -0.19341 Alpha virt. eigenvalues -- -0.01125 0.06352 0.10950 0.11183 0.13045 Alpha virt. eigenvalues -- 0.14647 0.15206 0.15425 0.18923 0.19154 Alpha virt. eigenvalues -- 0.19792 0.19923 0.22323 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35225 0.35275 0.50251 0.51124 0.51638 Alpha virt. eigenvalues -- 0.52403 0.57510 0.57630 0.60943 0.62543 Alpha virt. eigenvalues -- 0.63440 0.64918 0.66899 0.74321 0.74735 Alpha virt. eigenvalues -- 0.79547 0.80638 0.81039 0.83894 0.85959 Alpha virt. eigenvalues -- 0.86126 0.87836 0.90599 0.93788 0.94179 Alpha virt. eigenvalues -- 0.94256 0.96060 0.97650 1.04806 1.16497 Alpha virt. eigenvalues -- 1.17976 1.22244 1.24483 1.37495 1.39587 Alpha virt. eigenvalues -- 1.40557 1.52943 1.56333 1.58484 1.71486 Alpha virt. eigenvalues -- 1.73395 1.74583 1.80051 1.80959 1.89230 Alpha virt. eigenvalues -- 1.95332 2.01570 2.04033 2.08511 2.08571 Alpha virt. eigenvalues -- 2.09161 2.24243 2.24541 2.26413 2.27438 Alpha virt. eigenvalues -- 2.28713 2.29578 2.30968 2.47276 2.51669 Alpha virt. eigenvalues -- 2.58638 2.59380 2.76182 2.79147 2.81303 Alpha virt. eigenvalues -- 2.84707 4.14461 4.25303 4.26636 4.42185 Alpha virt. eigenvalues -- 4.42273 4.50730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091959 0.552816 0.359564 0.375408 -0.053270 -0.047563 2 C 0.552816 4.831826 -0.028090 -0.033120 0.377857 0.552822 3 H 0.359564 -0.028090 0.577334 -0.041732 -0.007266 0.005475 4 H 0.375408 -0.033120 -0.041732 0.575642 0.005621 -0.008064 5 H -0.053270 0.377857 -0.007266 0.005621 0.616882 -0.053266 6 C -0.047563 0.552822 0.005475 -0.008064 -0.053266 5.092000 7 H -0.008059 -0.033112 -0.000122 0.004817 0.005621 0.375415 8 H 0.005475 -0.028097 -0.000204 -0.000122 -0.007266 0.359570 9 C 0.148779 -0.040053 -0.009364 -0.023389 -0.001116 -0.021623 10 C -0.040053 -0.055250 0.002171 -0.007665 -0.000543 -0.040066 11 H -0.009364 0.002171 -0.000789 -0.002082 -0.000048 0.000564 12 H -0.023389 -0.007665 -0.002082 0.002406 0.001517 -0.000152 13 H -0.001116 -0.000543 -0.000048 0.001517 0.000026 -0.001119 14 C -0.021623 -0.040066 0.000564 -0.000152 -0.001119 0.148788 15 H -0.000151 -0.007672 -0.000044 0.000066 0.001519 -0.023425 16 H 0.000564 0.002172 -0.000002 -0.000044 -0.000048 -0.009362 7 8 9 10 11 12 1 C -0.008059 0.005475 0.148779 -0.040053 -0.009364 -0.023389 2 C -0.033112 -0.028097 -0.040053 -0.055250 0.002171 -0.007665 3 H -0.000122 -0.000204 -0.009364 0.002171 -0.000789 -0.002082 4 H 0.004817 -0.000122 -0.023389 -0.007665 -0.002082 0.002406 5 H 0.005621 -0.007266 -0.001116 -0.000543 -0.000048 0.001517 6 C 0.375415 0.359570 -0.021623 -0.040066 0.000564 -0.000152 7 H 0.575633 -0.041722 -0.000151 -0.007672 -0.000044 0.000066 8 H -0.041722 0.577332 0.000564 0.002172 -0.000002 -0.000044 9 C -0.000151 0.000564 5.091959 0.552817 0.359564 0.375408 10 C -0.007672 0.002172 0.552817 4.831826 -0.028090 -0.033120 11 H -0.000044 -0.000002 0.359564 -0.028090 0.577334 -0.041732 12 H 0.000066 -0.000044 0.375408 -0.033120 -0.041732 0.575642 13 H 0.001519 -0.000048 -0.053271 0.377857 -0.007266 0.005621 14 C -0.023425 -0.009362 -0.047563 0.552821 0.005475 -0.008064 15 H 0.002410 -0.002086 -0.008059 -0.033112 -0.000122 0.004817 16 H -0.002086 -0.000787 0.005475 -0.028097 -0.000204 -0.000122 13 14 15 16 1 C -0.001116 -0.021623 -0.000151 0.000564 2 C -0.000543 -0.040066 -0.007672 0.002172 3 H -0.000048 0.000564 -0.000044 -0.000002 4 H 0.001517 -0.000152 0.000066 -0.000044 5 H 0.000026 -0.001119 0.001519 -0.000048 6 C -0.001119 0.148788 -0.023425 -0.009362 7 H 0.001519 -0.023425 0.002410 -0.002086 8 H -0.000048 -0.009362 -0.002086 -0.000787 9 C -0.053271 -0.047563 -0.008059 0.005475 10 C 0.377857 0.552821 -0.033112 -0.028097 11 H -0.007266 0.005475 -0.000122 -0.000204 12 H 0.005621 -0.008064 0.004817 -0.000122 13 H 0.616882 -0.053266 0.005621 -0.007266 14 C -0.053266 5.092001 0.375415 0.359570 15 H 0.005621 0.375415 0.575633 -0.041722 16 H -0.007266 0.359570 -0.041722 0.577332 Mulliken atomic charges: 1 1 C -0.329977 2 C -0.045994 3 H 0.144636 4 H 0.150892 5 H 0.114899 6 C -0.329996 7 H 0.150913 8 H 0.144627 9 C -0.329977 10 C -0.045994 11 H 0.144636 12 H 0.150892 13 H 0.114899 14 C -0.329996 15 H 0.150912 16 H 0.144627 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034449 2 C 0.068905 6 C -0.034456 9 C -0.034449 10 C 0.068904 14 C -0.034456 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.1359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3841 YY= -35.5150 ZZ= -36.3872 XY= -0.0001 XZ= -1.6696 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2887 YY= 2.5804 ZZ= 1.7083 XY= -0.0001 XZ= -1.6696 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0022 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0343 YYYY= -319.8389 ZZZZ= -91.2870 XXXY= -0.0004 XXXZ= -10.2250 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -1.4060 ZZZY= 0.0000 XXYY= -111.3971 XXZZ= -73.1139 YYZZ= -70.6395 XXYZ= 0.0000 YYXZ= -3.3122 ZZXY= 0.0000 N-N= 2.306148702504D+02 E-N=-1.003365028806D+03 KE= 2.321951443087D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000024785 0.000130755 0.000004506 2 6 0.000068446 -0.000021123 -0.000026740 3 1 -0.000006663 -0.000013743 0.000030571 4 1 -0.000074687 -0.000042495 0.000004106 5 1 -0.000055723 0.000003536 0.000048595 6 6 0.000029688 -0.000117997 -0.000002999 7 1 -0.000029399 0.000039777 -0.000028496 8 1 -0.000027188 0.000021490 0.000022695 9 6 -0.000024253 0.000130283 -0.000003575 10 6 -0.000068646 -0.000020379 0.000025980 11 1 0.000006313 -0.000013885 -0.000030513 12 1 0.000074722 -0.000042504 -0.000004687 13 1 0.000055792 0.000003560 -0.000048294 14 6 -0.000029913 -0.000118833 0.000003305 15 1 0.000029421 0.000039764 0.000028466 16 1 0.000027305 0.000021794 -0.000022920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130755 RMS 0.000048916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058432 RMS 0.000019462 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016796 RMS(Int)= 0.00037879 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00037879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950897 -1.218729 -0.254285 2 6 0 1.431661 -0.000013 0.260316 3 1 0 1.312196 -2.145300 0.190866 4 1 0 0.815091 -1.299291 -1.331224 5 1 0 1.824848 -0.000014 1.277444 6 6 0 0.950473 1.218725 -0.254048 7 1 0 0.814546 1.299445 -1.331024 8 1 0 1.312324 2.145221 0.191320 9 6 0 -0.950883 -1.218740 0.254285 10 6 0 -1.431661 -0.000030 -0.260315 11 1 0 -1.312167 -2.145315 -0.190869 12 1 0 -0.815078 -1.299302 1.331225 13 1 0 -1.824847 -0.000036 -1.277444 14 6 0 -0.950487 1.218715 0.254047 15 1 0 -0.814561 1.299438 1.331023 16 1 0 -1.312352 2.145205 -0.191321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407557 0.000000 3 H 1.089601 2.149732 0.000000 4 H 1.088453 2.145059 1.810967 0.000000 5 H 2.143654 1.090479 2.458803 3.084295 0.000000 6 C 2.437455 1.407635 3.412544 2.742087 2.143671 7 H 2.742108 2.145177 3.798693 2.598735 3.084381 8 H 3.412529 2.149658 4.290520 3.798689 2.458532 9 C 1.968606 2.676163 2.446233 2.374656 3.199505 10 C 2.676162 2.910269 3.512050 2.807635 3.601327 11 H 2.446229 3.512047 2.651980 2.557614 4.074202 12 H 2.374658 2.807638 2.557620 3.121872 2.942831 13 H 3.199503 3.601326 4.074203 2.942827 4.455079 14 C 3.132858 2.675811 4.054666 3.459870 3.199238 15 H 3.459943 2.807222 4.205861 4.061614 2.942436 16 H 4.054912 3.512199 5.044080 4.205941 4.074465 6 7 8 9 10 6 C 0.000000 7 H 1.088517 0.000000 8 H 1.089809 1.811257 0.000000 9 C 3.132857 3.459942 4.054911 0.000000 10 C 2.675811 2.807222 3.512197 1.407556 0.000000 11 H 4.054663 4.205856 5.044077 1.089600 2.149732 12 H 3.459872 4.061616 4.205943 1.088454 2.145059 13 H 3.199237 2.942434 4.074462 2.143653 1.090480 14 C 1.967690 2.373669 2.445948 2.437456 1.407635 15 H 2.373670 3.120975 2.556934 2.742110 2.145177 16 H 2.445951 2.556937 2.652422 3.412529 2.149658 11 12 13 14 15 11 H 0.000000 12 H 1.810968 0.000000 13 H 2.458801 3.084295 0.000000 14 C 3.412544 2.742090 2.143671 0.000000 15 H 3.798695 2.598739 3.084381 1.088517 0.000000 16 H 4.290519 3.798691 2.458531 1.089809 1.811257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950898 1.218720 -0.254285 2 6 0 -1.431661 0.000003 0.260316 3 1 0 -1.312198 2.145290 0.190866 4 1 0 -0.815093 1.299281 -1.331224 5 1 0 -1.824848 0.000004 1.277444 6 6 0 -0.950471 -1.218735 -0.254048 7 1 0 -0.814544 -1.299454 -1.331024 8 1 0 -1.312322 -2.145231 0.191320 9 6 0 0.950881 1.218733 0.254286 10 6 0 1.431661 0.000024 -0.260315 11 1 0 1.312164 2.145308 -0.190869 12 1 0 0.815076 1.299294 1.331225 13 1 0 1.824847 0.000030 -1.277443 14 6 0 0.950488 -1.218722 0.254047 15 1 0 0.814562 -1.299445 1.331023 16 1 0 1.312355 -2.145212 -0.191321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146796 4.0686956 2.4583496 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6029831951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556982423 A.U. after 8 cycles Convg = 0.3885D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000026736 0.000277807 0.000019562 2 6 -0.000010148 -0.000066459 -0.000043230 3 1 0.000051247 -0.000138142 0.000102870 4 1 -0.000090601 -0.000035895 -0.000071141 5 1 -0.000054140 -0.000002081 0.000047625 6 6 -0.000029572 -0.000121753 0.000001186 7 1 -0.000022586 0.000042707 -0.000038172 8 1 -0.000018938 0.000044016 0.000024298 9 6 -0.000026202 0.000277332 -0.000018629 10 6 0.000009944 -0.000065713 0.000042469 11 1 -0.000051595 -0.000138285 -0.000102813 12 1 0.000090635 -0.000035903 0.000070561 13 1 0.000054208 -0.000002058 -0.000047326 14 6 0.000029350 -0.000122585 -0.000000877 15 1 0.000022607 0.000042694 0.000038141 16 1 0.000019055 0.000044319 -0.000024523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277807 RMS 0.000081380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137365 RMS 0.000032655 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016797 RMS(Int)= 0.00037879 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00037879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950527 -1.218705 -0.254195 2 6 0 1.431661 0.000015 0.260316 3 1 0 1.312138 -2.145332 0.191081 4 1 0 0.815032 -1.299251 -1.331284 5 1 0 1.824849 -0.000106 1.277444 6 6 0 0.950843 1.218749 -0.254138 7 1 0 0.814605 1.299485 -1.330964 8 1 0 1.312381 2.145189 0.191105 9 6 0 -0.950513 -1.218716 0.254195 10 6 0 -1.431661 -0.000002 -0.260315 11 1 0 -1.312109 -2.145347 -0.191084 12 1 0 -0.815019 -1.299262 1.331285 13 1 0 -1.824848 -0.000128 -1.277444 14 6 0 -0.950857 1.218739 0.254137 15 1 0 -0.814620 1.299478 1.330963 16 1 0 -1.312409 2.145173 -0.191106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407654 0.000000 3 H 1.089803 2.149789 0.000000 4 H 1.088562 2.145114 1.811233 0.000000 5 H 2.143675 1.090479 2.458668 3.084310 0.000000 6 C 2.437454 1.407538 3.412594 2.742081 2.143650 7 H 2.742113 2.145122 3.798805 2.598735 3.084366 8 H 3.412479 2.149602 4.290520 3.798577 2.458667 9 C 1.967844 2.675835 2.445851 2.374316 3.199168 10 C 2.675835 2.910269 3.512070 2.807606 3.601327 11 H 2.445847 3.512067 2.651929 2.557472 4.074204 12 H 2.374318 2.807608 2.557479 3.121913 2.942721 13 H 3.199167 3.601326 4.074205 2.942717 4.455079 14 C 3.132858 2.676138 4.054886 3.460086 3.199575 15 H 3.459727 2.807252 4.205846 4.061614 2.942546 16 H 4.054693 3.512179 5.044080 4.205956 4.074463 6 7 8 9 10 6 C 0.000000 7 H 1.088408 0.000000 8 H 1.089606 1.810992 0.000000 9 C 3.132857 3.459726 4.054692 0.000000 10 C 2.676138 2.807252 3.512177 1.407654 0.000000 11 H 4.054882 4.205841 5.044077 1.089803 2.149788 12 H 3.460089 4.061616 4.205958 1.088563 2.145114 13 H 3.199574 2.942544 4.074460 2.143674 1.090480 14 C 1.968453 2.374010 2.446330 2.437455 1.407538 15 H 2.374010 3.120934 2.557076 2.742115 2.145123 16 H 2.446333 2.557079 2.652473 3.412479 2.149601 11 12 13 14 15 11 H 0.000000 12 H 1.811234 0.000000 13 H 2.458667 3.084310 0.000000 14 C 3.412594 2.742085 2.143650 0.000000 15 H 3.798807 2.598739 3.084367 1.088408 0.000000 16 H 4.290519 3.798579 2.458665 1.089606 1.810991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950528 1.218712 -0.254195 2 6 0 -1.431661 -0.000009 0.260316 3 1 0 -1.312141 2.145339 0.191081 4 1 0 -0.815033 1.299258 -1.331284 5 1 0 -1.824849 0.000112 1.277444 6 6 0 -0.950841 -1.218742 -0.254138 7 1 0 -0.814603 -1.299477 -1.330964 8 1 0 -1.312379 -2.145182 0.191106 9 6 0 0.950511 1.218726 0.254195 10 6 0 1.431661 0.000012 -0.260315 11 1 0 1.312107 2.145357 -0.191084 12 1 0 0.815017 1.299271 1.331285 13 1 0 1.824848 0.000138 -1.277444 14 6 0 0.950858 -1.218730 0.254137 15 1 0 0.814622 -1.299468 1.330963 16 1 0 1.312412 -2.145163 -0.191106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146797 4.0686956 2.4583496 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6029823872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556982434 A.U. after 8 cycles Convg = 0.6047D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000034489 0.000134502 0.000008694 2 6 -0.000010154 0.000024225 -0.000043217 3 1 0.000001588 -0.000036275 0.000032176 4 1 -0.000067865 -0.000045423 -0.000005569 5 1 -0.000054129 0.000009151 0.000047620 6 6 0.000031648 -0.000265067 0.000012007 7 1 -0.000045383 0.000033193 -0.000103623 8 1 0.000030771 0.000145892 0.000095011 9 6 0.000035029 0.000134023 -0.000007759 10 6 0.000009942 0.000024970 0.000042456 11 1 -0.000001939 -0.000036418 -0.000032120 12 1 0.000067898 -0.000045431 0.000004988 13 1 0.000054197 0.000009175 -0.000047323 14 6 -0.000031862 -0.000265896 -0.000011696 15 1 0.000045404 0.000033180 0.000103592 16 1 -0.000030657 0.000146196 -0.000095237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265896 RMS 0.000079849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139089 RMS 0.000032416 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.01668 0.00975 0.02046 0.02077 0.03000 Eigenvalues --- 0.03625 0.04166 0.05017 0.05186 0.05279 Eigenvalues --- 0.05690 0.06400 0.06521 0.06631 0.06650 Eigenvalues --- 0.09908 0.10709 0.10753 0.12807 0.13796 Eigenvalues --- 0.13923 0.14178 0.14478 0.14760 0.14868 Eigenvalues --- 0.15092 0.15308 0.18059 0.27109 0.27122 Eigenvalues --- 0.28945 0.29393 0.29882 0.30579 0.30987 Eigenvalues --- 0.31730 0.34757 0.34757 0.39380 0.41979 Eigenvalues --- 0.44385 0.44485 Eigenvectors required to have negative eigenvalues: R13 R4 R15 R17 R9 1 0.37358 -0.35927 0.24747 0.24747 -0.23504 R5 R14 R16 R10 R6 1 -0.23503 0.17577 0.17577 -0.16101 -0.16101 RFO step: Lambda0=2.045776742D-13 Lambda=-4.21307568D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016435 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65999 -0.00006 0.00000 -0.00015 -0.00015 2.65984 R2 2.05950 0.00001 0.00000 0.00004 0.00004 2.05953 R3 2.05711 0.00002 0.00000 0.00004 0.00004 2.05715 R4 3.71846 0.00000 0.00000 0.00039 0.00039 3.71885 R5 4.62193 0.00000 0.00000 0.00016 0.00016 4.62209 R6 4.48674 -0.00003 0.00000 -0.00029 -0.00029 4.48645 R7 2.06071 0.00002 0.00000 0.00006 0.00006 2.06077 R8 2.65995 -0.00004 0.00000 -0.00012 -0.00012 2.65983 R9 4.62194 0.00000 0.00000 0.00015 0.00015 4.62209 R10 4.48673 -0.00003 0.00000 -0.00028 -0.00028 4.48645 R11 2.05703 0.00003 0.00000 0.00008 0.00008 2.05710 R12 2.05951 0.00002 0.00000 0.00004 0.00004 2.05954 R13 3.71817 0.00001 0.00000 0.00042 0.00042 3.71859 R14 4.48551 0.00000 0.00000 0.00021 0.00021 4.48572 R15 4.62213 -0.00001 0.00000 -0.00001 -0.00001 4.62212 R16 4.48551 0.00000 0.00000 0.00021 0.00021 4.48572 R17 4.62212 -0.00001 0.00000 0.00000 0.00000 4.62212 R18 2.65999 -0.00006 0.00000 -0.00014 -0.00014 2.65984 R19 2.05949 0.00001 0.00000 0.00004 0.00004 2.05953 R20 2.05711 0.00002 0.00000 0.00004 0.00004 2.05715 R21 2.06071 0.00002 0.00000 0.00006 0.00006 2.06077 R22 2.65995 -0.00004 0.00000 -0.00013 -0.00013 2.65983 R23 2.05703 0.00003 0.00000 0.00008 0.00008 2.05710 R24 2.05951 0.00002 0.00000 0.00004 0.00004 2.05954 A1 2.06399 -0.00002 0.00000 -0.00005 -0.00005 2.06395 A2 2.05816 0.00005 0.00000 0.00036 0.00036 2.05852 A3 1.80863 0.00001 0.00000 0.00000 0.00000 1.80863 A4 2.25835 0.00001 0.00000 0.00001 0.00001 2.25835 A5 1.61013 0.00001 0.00000 0.00000 0.00000 1.61013 A6 1.96341 -0.00001 0.00000 0.00002 0.00002 1.96343 A7 1.54514 0.00000 0.00000 -0.00011 -0.00011 1.54503 A8 1.51587 -0.00003 0.00000 -0.00023 -0.00023 1.51563 A9 1.45291 -0.00004 0.00000 -0.00043 -0.00043 1.45248 A10 2.17210 -0.00002 0.00000 -0.00034 -0.00034 2.17175 A11 0.76991 0.00001 0.00000 0.00003 0.00003 0.76993 A12 2.05340 0.00001 0.00000 -0.00003 -0.00003 2.05337 A13 2.09367 -0.00002 0.00000 -0.00013 -0.00013 2.09354 A14 2.05342 0.00001 0.00000 -0.00005 -0.00005 2.05337 A15 2.05834 0.00003 0.00000 0.00027 0.00027 2.05861 A16 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A17 1.80875 0.00001 0.00000 0.00000 0.00000 1.80875 A18 1.61029 0.00001 0.00000 0.00005 0.00005 1.61034 A19 2.25842 0.00001 0.00000 0.00004 0.00004 2.25845 A20 1.96351 -0.00002 0.00000 -0.00003 -0.00003 1.96347 A21 2.17169 -0.00001 0.00000 -0.00015 -0.00015 2.17154 A22 1.45232 -0.00003 0.00000 -0.00022 -0.00022 1.45210 A23 1.51591 -0.00003 0.00000 -0.00032 -0.00032 1.51558 A24 1.54553 -0.00001 0.00000 -0.00021 -0.00021 1.54532 A25 0.77000 0.00001 0.00000 0.00000 0.00000 0.76999 A26 1.80863 0.00001 0.00000 0.00000 0.00000 1.80863 A27 0.76990 0.00001 0.00000 0.00003 0.00003 0.76993 A28 2.25835 0.00001 0.00000 0.00001 0.00001 2.25835 A29 1.54514 0.00000 0.00000 -0.00011 -0.00011 1.54503 A30 1.45292 -0.00004 0.00000 -0.00043 -0.00043 1.45248 A31 1.61013 0.00001 0.00000 0.00000 0.00000 1.61012 A32 1.51586 -0.00003 0.00000 -0.00023 -0.00023 1.51563 A33 2.17210 -0.00002 0.00000 -0.00034 -0.00034 2.17176 A34 2.06399 -0.00002 0.00000 -0.00005 -0.00005 2.06395 A35 2.05816 0.00005 0.00000 0.00036 0.00036 2.05852 A36 1.96341 -0.00001 0.00000 0.00002 0.00002 1.96343 A37 2.05340 0.00001 0.00000 -0.00003 -0.00003 2.05337 A38 2.09367 -0.00002 0.00000 -0.00013 -0.00013 2.09354 A39 2.05342 0.00001 0.00000 -0.00005 -0.00005 2.05337 A40 1.80875 0.00001 0.00000 0.00000 0.00000 1.80875 A41 0.77000 0.00001 0.00000 0.00000 0.00000 0.76999 A42 1.61029 0.00001 0.00000 0.00005 0.00005 1.61034 A43 2.17169 -0.00001 0.00000 -0.00015 -0.00015 2.17154 A44 1.51591 -0.00003 0.00000 -0.00032 -0.00032 1.51559 A45 2.25842 0.00001 0.00000 0.00004 0.00004 2.25845 A46 1.45232 -0.00003 0.00000 -0.00022 -0.00022 1.45210 A47 1.54554 -0.00001 0.00000 -0.00021 -0.00021 1.54532 A48 2.05834 0.00003 0.00000 0.00027 0.00027 2.05861 A49 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A50 1.96351 -0.00002 0.00000 -0.00003 -0.00003 1.96347 D1 -0.39380 0.00000 0.00000 -0.00041 -0.00041 -0.39421 D2 -3.10004 0.00001 0.00000 0.00011 0.00011 -3.09993 D3 -2.85366 -0.00002 0.00000 -0.00093 -0.00093 -2.85459 D4 0.72328 -0.00001 0.00000 -0.00040 -0.00040 0.72288 D5 1.56845 -0.00001 0.00000 -0.00061 -0.00061 1.56784 D6 -1.13779 0.00000 0.00000 -0.00008 -0.00008 -1.13787 D7 1.59258 -0.00001 0.00000 -0.00064 -0.00064 1.59194 D8 -1.11366 0.00000 0.00000 -0.00012 -0.00012 -1.11377 D9 1.13576 -0.00003 0.00000 -0.00068 -0.00068 1.13508 D10 -1.57048 -0.00001 0.00000 -0.00016 -0.00016 -1.57064 D11 0.94292 0.00002 0.00000 0.00017 0.00017 0.94309 D12 -0.72288 0.00000 0.00000 0.00009 0.00009 -0.72278 D13 3.10027 -0.00002 0.00000 -0.00025 -0.00025 3.10002 D14 1.13770 0.00000 0.00000 0.00006 0.00006 1.13776 D15 1.57059 0.00001 0.00000 0.00009 0.00009 1.57067 D16 1.11341 0.00000 0.00000 0.00006 0.00006 1.11346 D17 2.85408 0.00001 0.00000 0.00061 0.00061 2.85469 D18 0.39404 0.00000 0.00000 0.00027 0.00027 0.39430 D19 -1.56854 0.00001 0.00000 0.00058 0.00058 -1.56796 D20 -1.13565 0.00002 0.00000 0.00061 0.00061 -1.13504 D21 -1.59283 0.00001 0.00000 0.00058 0.00058 -1.59225 D22 -0.94267 -0.00001 0.00000 -0.00012 -0.00012 -0.94279 D23 1.56845 -0.00001 0.00000 -0.00061 -0.00061 1.56784 D24 -1.13779 0.00000 0.00000 -0.00008 -0.00008 -1.13787 D25 1.59258 -0.00001 0.00000 -0.00064 -0.00064 1.59194 D26 -1.11366 0.00000 0.00000 -0.00012 -0.00012 -1.11377 D27 1.13576 -0.00003 0.00000 -0.00068 -0.00068 1.13507 D28 -1.57048 -0.00001 0.00000 -0.00016 -0.00016 -1.57064 D29 -0.39379 0.00000 0.00000 -0.00042 -0.00042 -0.39421 D30 -3.10003 0.00001 0.00000 0.00011 0.00011 -3.09992 D31 -2.85366 -0.00002 0.00000 -0.00093 -0.00093 -2.85459 D32 0.72329 -0.00001 0.00000 -0.00040 -0.00040 0.72288 D33 1.13770 0.00000 0.00000 0.00006 0.00006 1.13776 D34 1.57058 0.00001 0.00000 0.00009 0.00009 1.57067 D35 1.11340 0.00000 0.00000 0.00006 0.00006 1.11346 D36 -0.72288 0.00000 0.00000 0.00010 0.00010 -0.72278 D37 3.10027 -0.00002 0.00000 -0.00025 -0.00025 3.10002 D38 -1.56853 0.00001 0.00000 0.00058 0.00058 -1.56796 D39 -1.13565 0.00002 0.00000 0.00061 0.00061 -1.13504 D40 -1.59283 0.00001 0.00000 0.00058 0.00058 -1.59225 D41 2.85408 0.00001 0.00000 0.00061 0.00061 2.85469 D42 0.39404 0.00000 0.00000 0.00027 0.00027 0.39431 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-2.106536D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4076 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9677 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4458 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3743 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R8 R(2,6) 1.4076 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4458 -DE/DX = 0.0 ! ! R10 R(4,9) 2.3743 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0898 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9676 -DE/DX = 0.0 ! ! R14 R(6,15) 2.3736 -DE/DX = 0.0 ! ! R15 R(6,16) 2.4459 -DE/DX = 0.0 ! ! R16 R(7,14) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,14) 2.4459 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4076 -DE/DX = -0.0001 ! ! R19 R(9,11) 1.0898 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(10,14) 1.4076 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.258 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9236 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6269 -DE/DX = 0.0 ! ! A4 A(2,1,11) 129.3939 -DE/DX = 0.0 ! ! A5 A(2,1,12) 92.2536 -DE/DX = 0.0 ! ! A6 A(3,1,4) 112.4952 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.53 -DE/DX = 0.0 ! ! A8 A(3,1,12) 86.8527 -DE/DX = 0.0 ! ! A9 A(4,1,11) 83.2458 -DE/DX = 0.0 ! ! A10 A(4,1,12) 124.452 -DE/DX = 0.0 ! ! A11 A(11,1,12) 44.1123 -DE/DX = 0.0 ! ! A12 A(1,2,5) 117.651 -DE/DX = 0.0 ! ! A13 A(1,2,6) 119.9582 -DE/DX = 0.0 ! ! A14 A(5,2,6) 117.6523 -DE/DX = 0.0 ! ! A15 A(2,6,7) 117.9343 -DE/DX = 0.0 ! ! A16 A(2,6,8) 118.2472 -DE/DX = 0.0 ! ! A17 A(2,6,14) 103.6338 -DE/DX = 0.0 ! ! A18 A(2,6,15) 92.2626 -DE/DX = 0.0 ! ! A19 A(2,6,16) 129.3977 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.5006 -DE/DX = 0.0 ! ! A21 A(7,6,15) 124.4284 -DE/DX = 0.0 ! ! A22 A(7,6,16) 83.2118 -DE/DX = 0.0 ! ! A23 A(8,6,15) 86.855 -DE/DX = 0.0 ! ! A24 A(8,6,16) 88.5526 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.1175 -DE/DX = 0.0 ! ! A26 A(1,9,10) 103.6269 -DE/DX = 0.0 ! ! A27 A(3,9,4) 44.1123 -DE/DX = 0.0 ! ! A28 A(3,9,10) 129.3938 -DE/DX = 0.0 ! ! A29 A(3,9,11) 88.5298 -DE/DX = 0.0 ! ! A30 A(3,9,12) 83.246 -DE/DX = 0.0 ! ! A31 A(4,9,10) 92.2536 -DE/DX = 0.0 ! ! A32 A(4,9,11) 86.8525 -DE/DX = 0.0 ! ! A33 A(4,9,12) 124.4522 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.258 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.9237 -DE/DX = 0.0 ! ! A36 A(11,9,12) 112.4952 -DE/DX = 0.0 ! ! A37 A(9,10,13) 117.651 -DE/DX = 0.0 ! ! A38 A(9,10,14) 119.9583 -DE/DX = 0.0 ! ! A39 A(13,10,14) 117.6522 -DE/DX = 0.0 ! ! A40 A(6,14,10) 103.6338 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.1176 -DE/DX = 0.0 ! ! A42 A(7,14,10) 92.2625 -DE/DX = 0.0 ! ! A43 A(7,14,15) 124.4284 -DE/DX = 0.0 ! ! A44 A(7,14,16) 86.8552 -DE/DX = 0.0 ! ! A45 A(8,14,10) 129.3978 -DE/DX = 0.0 ! ! A46 A(8,14,15) 83.2118 -DE/DX = 0.0 ! ! A47 A(8,14,16) 88.5528 -DE/DX = 0.0 ! ! A48 A(10,14,15) 117.9343 -DE/DX = 0.0 ! ! A49 A(10,14,16) 118.2472 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.5006 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -22.563 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.619 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -163.5028 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 41.4412 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 89.8655 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -65.1905 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) 91.2482 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -63.8078 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) 65.0742 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) -89.9818 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) 54.0251 -DE/DX = 0.0 ! ! D12 D(1,2,6,7) -41.4178 -DE/DX = 0.0 ! ! D13 D(1,2,6,8) 177.6323 -DE/DX = 0.0 ! ! D14 D(1,2,6,14) 65.1853 -DE/DX = 0.0 ! ! D15 D(1,2,6,15) 89.9879 -DE/DX = 0.0 ! ! D16 D(1,2,6,16) 63.7934 -DE/DX = 0.0 ! ! D17 D(5,2,6,7) 163.5265 -DE/DX = 0.0 ! ! D18 D(5,2,6,8) 22.5766 -DE/DX = 0.0 ! ! D19 D(5,2,6,14) -89.8704 -DE/DX = 0.0 ! ! D20 D(5,2,6,15) -65.0678 -DE/DX = 0.0 ! ! D21 D(5,2,6,16) -91.2623 -DE/DX = 0.0 ! ! D22 D(2,6,14,10) -54.011 -DE/DX = 0.0 ! ! D23 D(1,9,10,13) 89.8654 -DE/DX = 0.0 ! ! D24 D(1,9,10,14) -65.1904 -DE/DX = 0.0 ! ! D25 D(3,9,10,13) 91.2481 -DE/DX = 0.0 ! ! D26 D(3,9,10,14) -63.8077 -DE/DX = 0.0 ! ! D27 D(4,9,10,13) 65.0741 -DE/DX = 0.0 ! ! D28 D(4,9,10,14) -89.9817 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) -22.5627 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) -177.6186 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) -163.5027 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) 41.4414 -DE/DX = 0.0 ! ! D33 D(9,10,14,6) 65.1852 -DE/DX = 0.0 ! ! D34 D(9,10,14,7) 89.9878 -DE/DX = 0.0 ! ! D35 D(9,10,14,8) 63.7933 -DE/DX = 0.0 ! ! D36 D(9,10,14,15) -41.4179 -DE/DX = 0.0 ! ! D37 D(9,10,14,16) 177.6324 -DE/DX = 0.0 ! ! D38 D(13,10,14,6) -89.8704 -DE/DX = 0.0 ! ! D39 D(13,10,14,7) -65.0677 -DE/DX = 0.0 ! ! D40 D(13,10,14,8) -91.2623 -DE/DX = 0.0 ! ! D41 D(13,10,14,15) 163.5266 -DE/DX = 0.0 ! ! D42 D(13,10,14,16) 22.5769 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950527 -1.218705 -0.254195 2 6 0 1.431661 0.000015 0.260316 3 1 0 1.312138 -2.145332 0.191081 4 1 0 0.815032 -1.299251 -1.331284 5 1 0 1.824849 -0.000106 1.277444 6 6 0 0.950843 1.218749 -0.254138 7 1 0 0.814605 1.299485 -1.330964 8 1 0 1.312381 2.145189 0.191105 9 6 0 -0.950513 -1.218716 0.254195 10 6 0 -1.431661 -0.000002 -0.260315 11 1 0 -1.312109 -2.145347 -0.191084 12 1 0 -0.815019 -1.299262 1.331285 13 1 0 -1.824848 -0.000128 -1.277444 14 6 0 -0.950857 1.218739 0.254137 15 1 0 -0.814620 1.299478 1.330963 16 1 0 -1.312409 2.145173 -0.191106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407654 0.000000 3 H 1.089803 2.149789 0.000000 4 H 1.088562 2.145114 1.811233 0.000000 5 H 2.143675 1.090479 2.458668 3.084310 0.000000 6 C 2.437454 1.407538 3.412594 2.742081 2.143650 7 H 2.742113 2.145122 3.798805 2.598735 3.084366 8 H 3.412479 2.149602 4.290520 3.798577 2.458667 9 C 1.967844 2.675835 2.445851 2.374316 3.199168 10 C 2.675835 2.910269 3.512070 2.807606 3.601327 11 H 2.445847 3.512067 2.651929 2.557472 4.074204 12 H 2.374318 2.807608 2.557479 3.121913 2.942721 13 H 3.199167 3.601326 4.074205 2.942717 4.455079 14 C 3.132858 2.676138 4.054886 3.460086 3.199575 15 H 3.459727 2.807252 4.205846 4.061614 2.942546 16 H 4.054693 3.512179 5.044080 4.205956 4.074463 6 7 8 9 10 6 C 0.000000 7 H 1.088408 0.000000 8 H 1.089606 1.810992 0.000000 9 C 3.132857 3.459726 4.054692 0.000000 10 C 2.676138 2.807252 3.512177 1.407654 0.000000 11 H 4.054882 4.205841 5.044077 1.089803 2.149788 12 H 3.460089 4.061616 4.205958 1.088563 2.145114 13 H 3.199574 2.942544 4.074460 2.143674 1.090480 14 C 1.968453 2.374010 2.446330 2.437455 1.407538 15 H 2.374010 3.120934 2.557076 2.742115 2.145123 16 H 2.446333 2.557079 2.652473 3.412479 2.149601 11 12 13 14 15 11 H 0.000000 12 H 1.811234 0.000000 13 H 2.458667 3.084310 0.000000 14 C 3.412594 2.742085 2.143650 0.000000 15 H 3.798807 2.598739 3.084367 1.088408 0.000000 16 H 4.290519 3.798579 2.458665 1.089606 1.810991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950528 1.218712 -0.254195 2 6 0 -1.431661 -0.000009 0.260316 3 1 0 -1.312141 2.145339 0.191081 4 1 0 -0.815033 1.299258 -1.331284 5 1 0 -1.824849 0.000112 1.277444 6 6 0 -0.950841 -1.218742 -0.254138 7 1 0 -0.814603 -1.299477 -1.330964 8 1 0 -1.312379 -2.145182 0.191106 9 6 0 0.950511 1.218726 0.254195 10 6 0 1.431661 0.000012 -0.260315 11 1 0 1.312107 2.145357 -0.191084 12 1 0 0.815017 1.299271 1.331285 13 1 0 1.824848 0.000138 -1.277444 14 6 0 0.950858 -1.218730 0.254137 15 1 0 0.814622 -1.299468 1.330963 16 1 0 1.312412 -2.145163 -0.191106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146797 4.0686956 2.4583496 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18654 -10.18651 -10.18649 -10.16939 Alpha occ. eigenvalues -- -10.16939 -0.80647 -0.74816 -0.69935 -0.62962 Alpha occ. eigenvalues -- -0.55614 -0.54152 -0.46977 -0.44897 -0.43215 Alpha occ. eigenvalues -- -0.40018 -0.37184 -0.36419 -0.35740 -0.34744 Alpha occ. eigenvalues -- -0.33444 -0.26410 -0.19348 Alpha virt. eigenvalues -- -0.01121 0.06339 0.10952 0.11185 0.13047 Alpha virt. eigenvalues -- 0.14645 0.15204 0.15426 0.18923 0.19158 Alpha virt. eigenvalues -- 0.19796 0.19926 0.22325 0.30422 0.31674 Alpha virt. eigenvalues -- 0.35226 0.35276 0.50248 0.51123 0.51637 Alpha virt. eigenvalues -- 0.52401 0.57509 0.57629 0.60941 0.62545 Alpha virt. eigenvalues -- 0.63442 0.64919 0.66896 0.74311 0.74733 Alpha virt. eigenvalues -- 0.79545 0.80640 0.81043 0.83897 0.85967 Alpha virt. eigenvalues -- 0.86129 0.87837 0.90599 0.93796 0.94187 Alpha virt. eigenvalues -- 0.94262 0.96071 0.97659 1.04811 1.16493 Alpha virt. eigenvalues -- 1.17961 1.22231 1.24458 1.37503 1.39596 Alpha virt. eigenvalues -- 1.40525 1.52937 1.56327 1.58496 1.71506 Alpha virt. eigenvalues -- 1.73401 1.74581 1.80038 1.80950 1.89220 Alpha virt. eigenvalues -- 1.95356 2.01568 2.04023 2.08506 2.08570 Alpha virt. eigenvalues -- 2.09162 2.24250 2.24533 2.26399 2.27449 Alpha virt. eigenvalues -- 2.28699 2.29590 2.30961 2.47280 2.51679 Alpha virt. eigenvalues -- 2.58630 2.59375 2.76178 2.79150 2.81311 Alpha virt. eigenvalues -- 2.84707 4.14460 4.25318 4.26633 4.42168 Alpha virt. eigenvalues -- 4.42265 4.50730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091927 0.552677 0.359571 0.375397 -0.053275 -0.047562 2 C 0.552677 4.831594 -0.028094 -0.033120 0.377848 0.552980 3 H 0.359571 -0.028094 0.577343 -0.041724 -0.007264 0.005475 4 H 0.375397 -0.033120 -0.041724 0.575632 0.005621 -0.008065 5 H -0.053275 0.377848 -0.007264 0.005621 0.616885 -0.053259 6 C -0.047562 0.552980 0.005475 -0.008065 -0.053259 5.091922 7 H -0.008063 -0.033107 -0.000122 0.004817 0.005621 0.375426 8 H 0.005476 -0.028097 -0.000204 -0.000122 -0.007265 0.359592 9 C 0.148931 -0.040015 -0.009383 -0.023384 -0.001116 -0.021625 10 C -0.040015 -0.055145 0.002169 -0.007653 -0.000542 -0.039999 11 H -0.009383 0.002169 -0.000786 -0.002081 -0.000048 0.000564 12 H -0.023384 -0.007653 -0.002081 0.002405 0.001517 -0.000151 13 H -0.001116 -0.000542 -0.000048 0.001517 0.000026 -0.001119 14 C -0.021625 -0.039999 0.000564 -0.000151 -0.001119 0.148568 15 H -0.000151 -0.007658 -0.000044 0.000066 0.001517 -0.023381 16 H 0.000564 0.002167 -0.000002 -0.000044 -0.000048 -0.009340 7 8 9 10 11 12 1 C -0.008063 0.005476 0.148931 -0.040015 -0.009383 -0.023384 2 C -0.033107 -0.028097 -0.040015 -0.055145 0.002169 -0.007653 3 H -0.000122 -0.000204 -0.009383 0.002169 -0.000786 -0.002081 4 H 0.004817 -0.000122 -0.023384 -0.007653 -0.002081 0.002405 5 H 0.005621 -0.007265 -0.001116 -0.000542 -0.000048 0.001517 6 C 0.375426 0.359592 -0.021625 -0.039999 0.000564 -0.000151 7 H 0.575574 -0.041750 -0.000151 -0.007658 -0.000044 0.000066 8 H -0.041750 0.577290 0.000564 0.002167 -0.000002 -0.000044 9 C -0.000151 0.000564 5.091927 0.552677 0.359571 0.375397 10 C -0.007658 0.002167 0.552677 4.831594 -0.028094 -0.033120 11 H -0.000044 -0.000002 0.359571 -0.028094 0.577343 -0.041723 12 H 0.000066 -0.000044 0.375397 -0.033120 -0.041723 0.575632 13 H 0.001517 -0.000048 -0.053275 0.377848 -0.007264 0.005621 14 C -0.023381 -0.009340 -0.047562 0.552980 0.005475 -0.008065 15 H 0.002406 -0.002083 -0.008063 -0.033107 -0.000122 0.004817 16 H -0.002083 -0.000784 0.005476 -0.028097 -0.000204 -0.000122 13 14 15 16 1 C -0.001116 -0.021625 -0.000151 0.000564 2 C -0.000542 -0.039999 -0.007658 0.002167 3 H -0.000048 0.000564 -0.000044 -0.000002 4 H 0.001517 -0.000151 0.000066 -0.000044 5 H 0.000026 -0.001119 0.001517 -0.000048 6 C -0.001119 0.148568 -0.023381 -0.009340 7 H 0.001517 -0.023381 0.002406 -0.002083 8 H -0.000048 -0.009340 -0.002083 -0.000784 9 C -0.053275 -0.047562 -0.008063 0.005476 10 C 0.377848 0.552980 -0.033107 -0.028097 11 H -0.007264 0.005475 -0.000122 -0.000204 12 H 0.005621 -0.008065 0.004817 -0.000122 13 H 0.616886 -0.053259 0.005621 -0.007265 14 C -0.053259 5.091923 0.375426 0.359592 15 H 0.005621 0.375426 0.575574 -0.041750 16 H -0.007265 0.359592 -0.041750 0.577290 Mulliken atomic charges: 1 1 C -0.329970 2 C -0.046004 3 H 0.144630 4 H 0.150889 5 H 0.114901 6 C -0.330026 7 H 0.150930 8 H 0.144649 9 C -0.329969 10 C -0.046004 11 H 0.144630 12 H 0.150889 13 H 0.114901 14 C -0.330026 15 H 0.150930 16 H 0.144649 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034450 2 C 0.068897 6 C -0.034447 9 C -0.034450 10 C 0.068897 14 C -0.034447 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.2072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3829 YY= -35.5145 ZZ= -36.3864 XY= -0.0001 XZ= -1.6703 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2884 YY= 2.5801 ZZ= 1.7082 XY= -0.0001 XZ= -1.6703 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0059 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0010 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0008 YYZ= 0.0000 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.1582 YYYY= -319.8080 ZZZZ= -91.2816 XXXY= -0.0004 XXXZ= -10.2318 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -1.4077 ZZZY= 0.0000 XXYY= -111.4166 XXZZ= -73.1318 YYZZ= -70.6336 XXYZ= 0.0000 YYXZ= -3.3116 ZZXY= 0.0000 N-N= 2.306029823872D+02 E-N=-1.003341665264D+03 KE= 2.321956441973D+02 1|1|UNPC-CHWS-269|FTS|RB3LYP|6-31G(d)|C6H10|MF2310|11-Mar-2013|0||# op t=(ts,modredundant) b3lyp/6-31g(d) geom=connectivity||Title Card Requi red||0,1|C,0.9505265196,-1.2187052241,-0.2541950459|C,1.4316608054,0.0 000151258,0.2603159096|H,1.3121382929,-2.1453318313,0.1910811708|H,0.8 150318863,-1.2992506747,-1.3312839863|H,1.8248485138,-0.0001057934,1.2 774435887|C,0.9508428826,1.2187492462,-0.2541383926|H,0.8146050209,1.2 994845363,-1.3309637507|H,1.3123814694,2.145188621,0.1911054231|C,-0.9 505125198,-1.2187162249,0.2541950458|C,-1.4316608056,-0.0000018775,-0. 2603149096|H,-1.3121092932,-2.1453468304,-0.1910841708|H,-0.8150188868 ,-1.2992616756,1.3312849862|H,-1.8248475132,-0.0001277965,-1.277443588 7|C,-0.9508568829,1.2187392417,0.2541373927|H,-0.814620021,1.299477535 6,1.3309627508|H,-1.3124094684,2.1451726217,-0.1911064231||Version=EM6 4W-G09RevC.01|State=1-A|HF=-234.5569824|RMSD=6.047e-009|RMSF=7.985e-00 5|Dipole=0.0000019,0.0000391,-0.0000002|Quadrupole=-3.1882879,1.918259 6,1.2700283,-0.0000354,1.2417914,0.0000111|PG=C01 [X(C6H10)]||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 15:46:53 2013.