Entering Link 1 = C:\G03W\l1.exe PID= 924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 15-Feb-2011 ****************************************** %chk=Finding_TS_of_cycloaddition_attempt_1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------- # opt=(calcfc,ts,noeigen) am1 geom=connectivity ----------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------------------------------------- Attempt 1 Cis Butadiene - Ethylene cycloaddition TS --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 H 1 B6 4 A5 6 D4 0 C 1 B7 4 A6 6 D5 0 C 8 B8 1 A7 4 D6 0 H 9 B9 8 A8 1 D7 0 C 8 B10 1 A9 4 D8 0 H 11 B11 8 A10 1 D9 0 H 11 B12 8 A11 1 D10 0 C 9 B13 8 A12 1 D11 0 H 14 B14 9 A13 8 D12 0 H 14 B15 9 A14 8 D13 0 Variables: B1 1.08282 B2 1.09791 B3 1.35952 B4 1.07 B5 1.07 B6 4.32978 B7 3.4254 B8 1.3552 B9 1.07 B10 1.54 B11 1.07 B12 1.07 B13 1.54 B14 1.07 B15 1.07 A1 116.28354 A2 117.37943 A3 120.28645 A4 119.20216 A5 83.28797 A6 75.35807 A7 94.27529 A8 120.22695 A9 28.5769 A10 116.0685 A11 116.06853 A12 119.88653 A13 115.95988 A14 115.95988 D1 149.52218 D2 19.97849 D3 -169.09198 D4 71.832 D5 74.99213 D6 2.16217 D7 -166.59032 D8 157.30523 D9 -116.46687 D10 151.08704 D11 13.40968 D12 108.89822 D13 -158.13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0979 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3595 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.4511 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.1725 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.0012 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.0891 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3552 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.54 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.54 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2835 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8503 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.4626 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 117.0579 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 117.3794 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 104.6568 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 79.6101 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 93.4796 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 99.4269 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 120.2865 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 119.2022 calculate D2E/DX2 analytically ! ! A12 A(1,4,14) 128.3426 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A14 A(7,8,9) 120.2269 calculate D2E/DX2 analytically ! ! A15 A(7,8,11) 119.8865 calculate D2E/DX2 analytically ! ! A16 A(9,8,11) 119.8865 calculate D2E/DX2 analytically ! ! A17 A(8,9,10) 120.2269 calculate D2E/DX2 analytically ! ! A18 A(8,9,14) 119.8865 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 119.8865 calculate D2E/DX2 analytically ! ! A20 A(1,11,8) 131.8605 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 106.9997 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 116.0685 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 116.0685 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 80.87 calculate D2E/DX2 analytically ! ! A25 A(4,14,9) 117.0478 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 110.1779 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 111.0738 calculate D2E/DX2 analytically ! ! A28 A(5,14,6) 53.8 calculate D2E/DX2 analytically ! ! A29 A(5,14,9) 136.7694 calculate D2E/DX2 analytically ! ! A30 A(5,14,15) 80.9074 calculate D2E/DX2 analytically ! ! A31 A(5,14,16) 105.4473 calculate D2E/DX2 analytically ! ! A32 A(6,14,9) 110.697 calculate D2E/DX2 analytically ! ! A33 A(6,14,15) 130.773 calculate D2E/DX2 analytically ! ! A34 A(6,14,16) 92.1449 calculate D2E/DX2 analytically ! ! A35 A(9,14,15) 115.9599 calculate D2E/DX2 analytically ! ! A36 A(9,14,16) 115.9599 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 81.39 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 168.6993 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -20.3712 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -108.6965 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 19.9785 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -169.092 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) 102.5827 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) -88.501 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) 82.4285 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,14) -5.8967 calculate D2E/DX2 analytically ! ! D10 D(12,1,4,5) -63.1358 calculate D2E/DX2 analytically ! ! D11 D(12,1,4,6) 107.7937 calculate D2E/DX2 analytically ! ! D12 D(12,1,4,14) 19.4685 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,8) 98.053 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,13) -54.9375 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,8) -141.4421 calculate D2E/DX2 analytically ! ! D16 D(3,1,11,13) 65.5674 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,8) -21.9614 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,13) -174.9519 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,9) 28.6921 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -106.6461 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 165.034 calculate D2E/DX2 analytically ! ! D22 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D23 D(7,8,9,14) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,8,9,14) 0.0 calculate D2E/DX2 analytically ! ! D26 D(7,8,11,1) -151.087 calculate D2E/DX2 analytically ! ! D27 D(7,8,11,12) 92.4461 calculate D2E/DX2 analytically ! ! D28 D(7,8,11,13) 0.0 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,1) 28.913 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,12) -87.5539 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,13) 180.0 calculate D2E/DX2 analytically ! ! D32 D(8,9,14,4) -23.894 calculate D2E/DX2 analytically ! ! D33 D(8,9,14,5) 3.7516 calculate D2E/DX2 analytically ! ! D34 D(8,9,14,6) -54.9247 calculate D2E/DX2 analytically ! ! D35 D(8,9,14,15) 108.8982 calculate D2E/DX2 analytically ! ! D36 D(8,9,14,16) -158.13 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,4) 156.106 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,5) -176.2484 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,6) 125.0753 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,15) -71.1018 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,16) 21.87 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.082823 3 1 0 0.984397 0.000000 -0.486168 4 6 0 -1.021291 0.612312 -0.656000 5 1 0 -0.958603 0.785833 -1.709973 6 1 0 -1.943000 0.785833 -0.140982 7 1 0 -2.521272 -3.498416 -0.388980 8 6 0 -2.218961 -2.516877 -0.689128 9 6 0 -3.080930 -1.711722 -1.356438 10 1 0 -4.068474 -2.053194 -1.586775 11 6 0 -0.799477 -2.017429 -0.361687 12 1 0 -0.057645 -2.182083 -1.114996 13 1 0 -0.170120 -2.702708 0.166708 14 6 0 -2.637596 -0.300465 -1.784700 15 1 0 -2.482635 -0.156322 -2.833561 16 1 0 -3.423654 0.402046 -1.967704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082823 0.000000 3 H 1.097905 1.852234 0.000000 4 C 1.359521 2.107479 2.103938 0.000000 5 H 2.111981 3.055514 2.427032 1.070000 0.000000 6 H 2.100633 2.427032 3.050630 1.070000 1.852234 7 H 4.329784 4.556526 4.953592 4.383985 4.747815 8 C 3.425399 3.794505 4.078893 3.350721 3.679473 9 C 3.776513 4.286271 4.496026 3.183373 3.296520 10 H 4.825551 5.281556 5.564031 4.154105 4.212665 11 C 2.200000 2.606874 2.695871 2.655439 3.114719 12 H 2.451128 3.097615 2.498553 2.991310 3.158204 13 H 2.713183 2.858818 3.010612 3.520042 4.039005 14 C 3.198803 3.907669 3.859442 2.172456 2.001161 15 H 3.770541 4.639610 4.189869 2.732782 2.114895 16 H 3.969245 4.603125 4.667708 2.745200 2.508025 6 7 8 9 10 6 H 0.000000 7 H 4.330207 0.000000 8 C 3.359243 1.070000 0.000000 9 C 3.001666 2.107479 1.355200 0.000000 10 H 3.829886 2.432532 2.107479 1.070000 0.000000 11 C 3.035561 2.271265 1.540000 2.507591 3.491197 12 H 3.648533 2.886050 2.228169 3.069167 4.040536 13 H 3.925264 2.543591 2.228169 3.431449 4.323625 14 C 2.089094 3.491197 2.507591 1.540000 2.271265 15 H 2.903247 4.140901 3.200053 2.226909 2.769022 16 H 2.382549 4.303518 3.406780 2.226909 2.566925 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.387972 0.000000 14 C 2.889914 3.262688 3.958181 0.000000 15 H 3.522343 3.596909 4.564364 1.070000 0.000000 16 H 3.914006 4.328377 4.978021 1.070000 1.395349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 2.015032 0.260150 -0.112614 2 1 0 2.349657 0.712233 -1.037900 3 1 0 2.614137 0.480493 0.780648 4 6 0 1.383969 -0.943060 -0.161020 5 1 0 1.204907 -1.495040 0.737954 6 1 0 0.940427 -1.263300 -1.080594 7 1 0 -2.018949 1.813935 -0.357119 8 6 0 -1.321982 1.032923 -0.135405 9 6 0 -1.725316 -0.260862 -0.132473 10 1 0 -2.742919 -0.508360 -0.351855 11 6 0 0.144498 1.380253 0.181452 12 1 0 0.382530 1.516556 1.215697 13 1 0 0.396178 2.420053 0.162145 14 6 0 -0.715597 -1.378696 0.187705 15 1 0 -0.839589 -1.865346 1.132532 16 1 0 -0.970000 -2.355474 -0.167378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8433746 2.9453104 1.9474094 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 120.0960003806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.724D+00 DiagD=T ESCF= 14.494611 Diff= 0.102D+02 RMSDP= 0.243D+00. It= 2 PL= 0.611D-01 DiagD=T ESCF= 8.539237 Diff=-0.596D+01 RMSDP= 0.740D-02. It= 3 PL= 0.190D-01 DiagD=F ESCF= 8.039385 Diff=-0.500D+00 RMSDP= 0.434D-02. It= 4 PL= 0.481D-02 DiagD=F ESCF= 7.932049 Diff=-0.107D+00 RMSDP= 0.759D-03. It= 5 PL= 0.336D-02 DiagD=F ESCF= 7.964082 Diff= 0.320D-01 RMSDP= 0.462D-03. It= 6 PL= 0.239D-02 DiagD=F ESCF= 7.962953 Diff=-0.113D-02 RMSDP= 0.816D-03. It= 7 PL= 0.638D-03 DiagD=F ESCF= 7.960884 Diff=-0.207D-02 RMSDP= 0.679D-04. It= 8 PL= 0.457D-03 DiagD=F ESCF= 7.962147 Diff= 0.126D-02 RMSDP= 0.447D-04. It= 9 PL= 0.304D-03 DiagD=F ESCF= 7.962137 Diff=-0.991D-05 RMSDP= 0.882D-04. It= 10 PL= 0.402D-04 DiagD=F ESCF= 7.962114 Diff=-0.224D-04 RMSDP= 0.620D-05. It= 11 PL= 0.265D-04 DiagD=F ESCF= 7.962129 Diff= 0.143D-04 RMSDP= 0.390D-05. It= 12 PL= 0.201D-04 DiagD=F ESCF= 7.962128 Diff=-0.775D-07 RMSDP= 0.713D-05. It= 13 PL= 0.555D-05 DiagD=F ESCF= 7.962128 Diff=-0.153D-06 RMSDP= 0.585D-06. It= 14 PL= 0.380D-05 DiagD=F ESCF= 7.962128 Diff= 0.939D-07 RMSDP= 0.383D-06. It= 15 PL= 0.252D-05 DiagD=F ESCF= 7.962128 Diff=-0.744D-09 RMSDP= 0.723D-06. It= 16 PL= 0.368D-06 DiagD=F ESCF= 7.962128 Diff=-0.155D-08 RMSDP= 0.595D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 42 J= 41 Difference= 1.2656094589D-04 Max difference between analytic and numerical forces: I= 23 Difference= 7.8845687577D-05 Energy= 0.292608560515 NIter= 17. Dipole moment= 0.165337 0.092077 0.129623 ********************************************************************** 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) Virtual (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 -- -1.30575 -1.20921 -1.06687 -0.92211 -0.81997 Alpha occ. eigenvalues -- -0.69505 -0.59790 -0.58990 -0.52641 -0.50054 Alpha occ. eigenvalues -- -0.46625 -0.45854 -0.45061 -0.42566 -0.41431 Alpha occ. eigenvalues -- -0.33895 -0.28950 Alpha virt. eigenvalues -- -0.01990 0.03925 0.07283 0.15128 0.15412 Alpha virt. eigenvalues -- 0.15944 0.16155 0.16506 0.16764 0.18536 Alpha virt. eigenvalues -- 0.18745 0.19610 0.19906 0.20351 0.20698 Alpha virt. eigenvalues -- 0.21301 0.22613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133537 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887461 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.894228 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157617 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864874 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864769 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870686 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.147653 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.131718 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.880384 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.172485 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.935710 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.936764 0.000000 0.000000 0.000000 14 C 0.000000 4.257894 0.000000 0.000000 15 H 0.000000 0.000000 0.921369 0.000000 16 H 0.000000 0.000000 0.000000 0.942851 Mulliken atomic charges: 1 1 C -0.133537 2 H 0.112539 3 H 0.105772 4 C -0.157617 5 H 0.135126 6 H 0.135231 7 H 0.129314 8 C -0.147653 9 C -0.131718 10 H 0.119616 11 C -0.172485 12 H 0.064290 13 H 0.063236 14 C -0.257894 15 H 0.078631 16 H 0.057149 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084775 2 H 0.000000 3 H 0.000000 4 C 0.112739 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.018339 9 C -0.012101 10 H 0.000000 11 C -0.044959 12 H 0.000000 13 H 0.000000 14 C -0.122114 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.065539 2 H 0.063869 3 H 0.053362 4 C -0.181157 5 H 0.099678 6 H 0.096990 7 H 0.120095 8 C -0.243573 9 C -0.162090 10 H 0.106671 11 C 0.039254 12 H -0.014965 13 H 0.001754 14 C -0.037702 15 H 0.003137 16 H -0.010849 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.182770 2 H 0.000000 3 H 0.000000 4 C 0.015511 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.123478 9 C -0.055419 10 H 0.000000 11 C 0.026042 12 H 0.000000 13 H 0.000000 14 C -0.045415 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003676275 -0.067798184 0.007582955 2 1 0.002078418 -0.004963815 0.012591118 3 1 0.003223531 -0.010083342 0.000662801 4 6 -0.065856370 -0.012909766 -0.040410247 5 1 0.014071423 0.027407152 -0.019060947 6 1 -0.014919247 0.024605815 0.017789316 7 1 0.001737329 -0.015759629 0.012702229 8 6 0.063622755 0.074541202 0.002868121 9 6 0.063260306 0.065373861 -0.004089784 10 1 -0.020409742 0.002325704 -0.002506351 11 6 -0.037786596 -0.019107761 -0.021146509 12 1 0.005354378 0.026168466 -0.055326618 13 1 -0.003170650 -0.013012685 0.061180155 14 6 -0.029080542 -0.085376830 0.019458389 15 1 0.049828300 -0.019375296 -0.031935992 16 1 -0.035629567 0.027965109 0.039641365 ------------------------------------------------------------------- Cartesian Forces: Max 0.085376830 RMS 0.034838526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087306213 RMS 0.020406085 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 -- analytic derivatives used. Eigenvalues --- -0.07495 -0.00216 -0.00122 0.00379 0.00428 Eigenvalues --- 0.00967 0.01098 0.01158 0.01345 0.01667 Eigenvalues --- 0.01747 0.02225 0.02844 0.03308 0.03477 Eigenvalues --- 0.04063 0.04783 0.05065 0.05680 0.06141 Eigenvalues --- 0.06530 0.06799 0.07634 0.07951 0.08657 Eigenvalues --- 0.10434 0.10837 0.13822 0.27160 0.28229 Eigenvalues --- 0.32003 0.33856 0.35212 0.35726 0.37074 Eigenvalues --- 0.39130 0.40240 0.40790 0.41258 0.42675 Eigenvalues --- 0.64464 0.750041000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00198 -0.00009 -0.11952 0.62915 0.04097 R6 R7 R8 R9 R10 1 0.00916 0.00936 0.41437 0.04664 0.06059 R11 R12 R13 R14 R15 1 0.00290 0.05271 -0.11044 0.00226 -0.08388 R16 R17 R18 R19 A1 1 -0.02285 0.00786 -0.00986 0.00561 -0.01766 A2 A3 A4 A5 A6 1 0.04435 0.02498 -0.00326 0.05649 0.03463 A7 A8 A9 A10 A11 1 0.03603 -0.21293 -0.16830 0.02878 0.03849 A12 A13 A14 A15 A16 1 0.16490 -0.09463 -0.02380 0.01733 0.00646 A17 A18 A19 A20 A21 1 -0.01584 -0.00372 0.01956 0.07887 -0.03034 A22 A23 A24 A25 A26 1 0.20122 -0.02921 0.01573 -0.01312 -0.06765 A27 A28 A29 A30 A31 1 0.01081 -0.03742 -0.07427 -0.02818 0.06023 A32 A33 A34 A35 A36 1 -0.03089 -0.05805 0.06191 0.05823 0.00923 A37 D1 D2 D3 D4 1 0.00696 0.18832 -0.01738 0.07529 0.03497 D5 D6 D7 D8 D9 1 -0.17074 -0.07806 0.10231 -0.10340 -0.01072 D10 D11 D12 D13 D14 1 0.07273 -0.13298 -0.04030 0.02458 -0.00797 D15 D16 D17 D18 D19 1 0.02740 -0.00516 0.02332 -0.00923 0.00109 D20 D21 D22 D23 D24 1 -0.00008 0.01356 0.02018 0.00241 0.07233 D25 D26 D27 D28 D29 1 0.05456 0.00927 0.15440 0.04731 -0.04271 D30 D31 D32 D33 D34 1 0.10242 -0.00467 -0.00046 -0.02285 0.04845 D35 D36 D37 D38 D39 1 -0.05666 -0.01355 -0.01817 -0.04057 0.03074 D40 D41 1 -0.07437 -0.03126 RFO step: Lambda0=3.143453756D-02 Lambda=-1.18594158D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.02329698 RMS(Int)= 0.00064274 Iteration 2 RMS(Cart)= 0.00053303 RMS(Int)= 0.00033449 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00033449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04624 0.01259 0.00000 0.00734 0.00734 2.05358 R2 2.07474 0.00260 0.00000 -0.00005 -0.00005 2.07469 R3 2.56912 0.06133 0.00000 -0.00161 -0.00180 2.56732 R4 4.15740 -0.05261 0.00000 0.09138 0.09161 4.24901 R5 4.63196 -0.00131 0.00000 -0.00114 -0.00175 4.63021 R6 2.02201 0.02028 0.00000 0.01508 0.01511 2.03712 R7 2.02201 0.01531 0.00000 0.01298 0.01298 2.03498 R8 4.10535 -0.03108 0.00000 0.06985 0.06981 4.17516 R9 3.78165 0.01104 0.00000 0.03875 0.03860 3.82024 R10 3.94782 0.00458 0.00000 0.02582 0.02597 3.97378 R11 2.02201 0.01753 0.00000 0.01590 0.01590 2.03791 R12 2.56096 -0.00859 0.00000 0.01308 0.01327 2.57423 R13 2.91018 -0.08731 0.00000 -0.10703 -0.10691 2.80327 R14 2.02201 0.01863 0.00000 0.01616 0.01616 2.03817 R15 2.91018 -0.08008 0.00000 -0.09394 -0.09387 2.81631 R16 2.02201 0.03145 0.00000 0.01689 0.01755 2.03956 R17 2.02201 0.03668 0.00000 0.02209 0.02209 2.04410 R18 2.02201 0.03591 0.00000 0.01836 0.01836 2.04037 R19 2.02201 0.03776 0.00000 0.02398 0.02398 2.04599 A1 2.02953 -0.00130 0.00000 -0.00337 -0.00381 2.02572 A2 2.07433 -0.00531 0.00000 0.00670 0.00627 2.08060 A3 1.73595 -0.01101 0.00000 -0.01536 -0.01504 1.72091 A4 2.04305 0.00471 0.00000 -0.00056 -0.00090 2.04214 A5 2.04866 0.00707 0.00000 0.01949 0.01931 2.06797 A6 1.82661 -0.00766 0.00000 -0.01292 -0.01290 1.81370 A7 1.38946 -0.01071 0.00000 -0.01175 -0.01096 1.37850 A8 1.63153 0.01776 0.00000 -0.01380 -0.01395 1.61757 A9 1.73533 0.00607 0.00000 -0.02618 -0.02610 1.70923 A10 2.09939 0.00332 0.00000 0.00835 0.00831 2.10771 A11 2.08047 0.00052 0.00000 0.01030 0.01016 2.09063 A12 2.24000 -0.03115 0.00000 0.00392 0.00378 2.24378 A13 2.09241 -0.00165 0.00000 -0.02172 -0.02173 2.07068 A14 2.09836 0.00069 0.00000 -0.01134 -0.01151 2.08684 A15 2.09241 -0.01780 0.00000 -0.00829 -0.00847 2.08394 A16 2.09241 0.01711 0.00000 0.01963 0.01994 2.11236 A17 2.09836 -0.00103 0.00000 -0.01054 -0.01069 2.08767 A18 2.09241 0.01660 0.00000 0.01930 0.01957 2.11199 A19 2.09241 -0.01557 0.00000 -0.00876 -0.00891 2.08351 A20 2.30140 -0.01450 0.00000 -0.01501 -0.01531 2.28609 A21 1.86750 0.00010 0.00000 -0.01022 -0.01019 1.85731 A22 2.02578 -0.02644 0.00000 0.02187 0.02068 2.04646 A23 2.02578 0.00725 0.00000 0.01379 0.01345 2.03922 A24 1.41145 0.03719 0.00000 0.06940 0.06823 1.47968 A25 2.04287 -0.00891 0.00000 -0.01836 -0.01851 2.02435 A26 1.92297 -0.00320 0.00000 -0.03697 -0.03679 1.88617 A27 1.93860 0.00096 0.00000 -0.00102 -0.00124 1.93737 A28 0.93899 0.00648 0.00000 -0.00767 -0.00771 0.93128 A29 2.38708 0.00469 0.00000 -0.01775 -0.01802 2.36906 A30 1.41210 -0.01026 0.00000 -0.03139 -0.03103 1.38107 A31 1.84040 -0.00209 0.00000 0.01127 0.01111 1.85151 A32 1.93203 -0.00306 0.00000 -0.01485 -0.01498 1.91705 A33 2.28242 0.00268 0.00000 -0.02424 -0.02504 2.25738 A34 1.60823 -0.01500 0.00000 -0.00736 -0.00743 1.60080 A35 2.02388 -0.00399 0.00000 0.01925 0.01815 2.04203 A36 2.02388 -0.00605 0.00000 -0.00265 -0.00293 2.02095 A37 1.42052 0.03351 0.00000 0.06184 0.06169 1.48222 D1 2.94436 -0.00835 0.00000 0.03414 0.03424 2.97860 D2 -0.35554 0.00729 0.00000 0.01001 0.01009 -0.34545 D3 -1.89711 0.00339 0.00000 0.02603 0.02603 -1.87108 D4 0.34869 -0.00887 0.00000 -0.00842 -0.00867 0.34002 D5 -2.95121 0.00677 0.00000 -0.03255 -0.03282 -2.98403 D6 1.79041 0.00287 0.00000 -0.01653 -0.01687 1.77353 D7 -1.54463 -0.01180 0.00000 0.00964 0.00985 -1.53479 D8 1.43865 0.00384 0.00000 -0.01449 -0.01430 1.42435 D9 -0.10292 -0.00006 0.00000 0.00153 0.00164 -0.10128 D10 -1.10193 -0.00055 0.00000 0.01595 0.01559 -1.08633 D11 1.88136 0.01509 0.00000 -0.00817 -0.00855 1.87280 D12 0.33979 0.01119 0.00000 0.00784 0.00739 0.34718 D13 1.71135 -0.00064 0.00000 0.00027 0.00012 1.71146 D14 -0.95884 0.01422 0.00000 0.02475 0.02482 -0.93402 D15 -2.46863 -0.00914 0.00000 -0.01407 -0.01410 -2.48273 D16 1.14437 0.00572 0.00000 0.01041 0.01061 1.15497 D17 -0.38330 0.00261 0.00000 -0.00092 -0.00099 -0.38429 D18 -3.05349 0.01747 0.00000 0.02356 0.02372 -3.02977 D19 0.50077 -0.00212 0.00000 0.00012 0.00004 0.50081 D20 -1.86132 0.01676 0.00000 0.03035 0.02945 -1.83187 D21 2.88039 -0.02023 0.00000 -0.02528 -0.02546 2.85493 D22 0.00000 -0.00240 0.00000 -0.00114 -0.00119 -0.00119 D23 3.14159 -0.00125 0.00000 -0.00836 -0.00825 3.13334 D24 3.14159 -0.00830 0.00000 0.00884 0.00861 -3.13298 D25 0.00000 -0.00716 0.00000 0.00161 0.00155 0.00155 D26 -2.63697 0.00163 0.00000 0.01604 0.01626 -2.62070 D27 1.61349 0.01933 0.00000 0.08726 0.08745 1.70094 D28 0.00000 -0.01642 0.00000 -0.01594 -0.01631 -0.01631 D29 0.50463 0.00751 0.00000 0.00609 0.00648 0.51110 D30 -1.52810 0.02522 0.00000 0.07732 0.07767 -1.45044 D31 3.14159 -0.01053 0.00000 -0.02589 -0.02609 3.11550 D32 -0.41703 -0.00272 0.00000 -0.00738 -0.00764 -0.42467 D33 0.06548 -0.00427 0.00000 -0.02277 -0.02266 0.04281 D34 -0.95862 -0.00976 0.00000 -0.00002 -0.00030 -0.95892 D35 1.90063 -0.02252 0.00000 -0.06522 -0.06567 1.83496 D36 -2.75989 0.01338 0.00000 0.01903 0.01884 -2.74105 D37 2.72456 -0.00158 0.00000 -0.01458 -0.01468 2.70988 D38 -3.07611 -0.00314 0.00000 -0.02997 -0.02971 -3.10582 D39 2.18298 -0.00863 0.00000 -0.00722 -0.00734 2.17563 D40 -1.24096 -0.02139 0.00000 -0.07242 -0.07271 -1.31367 D41 0.38170 0.01451 0.00000 0.01183 0.01180 0.39350 Item Value Threshold Converged? Maximum Force 0.087306 0.000450 NO RMS Force 0.020406 0.000300 NO Maximum Displacement 0.077939 0.001800 NO RMS Displacement 0.023274 0.001200 NO Predicted change in Energy=-2.730590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010025 0.013204 0.006534 2 1 0 0.004125 -0.007942 1.093022 3 1 0 0.998416 -0.006652 -0.470988 4 6 0 -1.014988 0.616087 -0.650418 5 1 0 -0.964953 0.784726 -1.713965 6 1 0 -1.952460 0.777585 -0.145730 7 1 0 -2.512782 -3.476654 -0.379640 8 6 0 -2.192838 -2.495101 -0.691360 9 6 0 -3.061273 -1.685673 -1.359415 10 1 0 -4.059664 -2.034533 -1.571037 11 6 0 -0.815991 -2.043087 -0.374292 12 1 0 -0.071363 -2.145996 -1.148762 13 1 0 -0.191726 -2.730802 0.180139 14 6 0 -2.656392 -0.319418 -1.795875 15 1 0 -2.452501 -0.180968 -2.847087 16 1 0 -3.464897 0.382031 -1.958685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086710 0.000000 3 H 1.097880 1.853306 0.000000 4 C 1.358568 2.113667 2.115135 0.000000 5 H 2.122721 3.073534 2.454809 1.077996 0.000000 6 H 2.111589 2.445360 3.070585 1.076867 1.853262 7 H 4.323516 4.531614 4.937385 4.366605 4.726050 8 C 3.410462 3.767841 4.052782 3.326935 3.648381 9 C 3.766281 4.269180 4.482130 3.160389 3.259315 10 H 4.821237 5.264852 5.559369 4.140456 4.188781 11 C 2.248480 2.639587 2.729193 2.680868 3.132641 12 H 2.450200 3.098802 2.486082 2.961061 3.115620 13 H 2.756884 2.878486 3.043255 3.545314 4.067486 14 C 3.235598 3.939683 3.900099 2.209400 2.021586 15 H 3.774241 4.646441 4.193455 2.743556 2.104598 16 H 4.009140 4.636713 4.720750 2.787185 2.543968 6 7 8 9 10 6 H 0.000000 7 H 4.297351 0.000000 8 C 3.326555 1.078415 0.000000 9 C 2.961442 2.113862 1.362222 0.000000 10 H 3.792073 2.427341 2.114473 1.078551 0.000000 11 C 3.049589 2.221316 1.483427 2.477802 3.457411 12 H 3.618277 2.884914 2.198123 3.032463 4.012142 13 H 3.938928 2.501389 2.195339 3.420061 4.302598 14 C 2.102835 3.463305 2.483633 1.490329 2.227407 15 H 2.909672 4.117459 3.173294 2.201797 2.765317 16 H 2.393895 4.276605 3.391479 2.190305 2.518690 11 12 13 14 15 11 C 0.000000 12 H 1.079289 0.000000 13 H 1.081689 1.456867 0.000000 14 C 2.894652 3.230715 3.974164 0.000000 15 H 3.501481 3.523559 4.558163 1.079716 0.000000 16 H 3.925328 4.308477 4.997793 1.082690 1.459853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 2.032686 0.233367 -0.111042 2 1 0 2.360960 0.696330 -1.037777 3 1 0 2.625703 0.468919 0.782371 4 6 0 1.378970 -0.956592 -0.159636 5 1 0 1.174483 -1.510585 0.742224 6 1 0 0.912984 -1.273847 -1.077159 7 1 0 -1.976888 1.828741 -0.377292 8 6 0 -1.280363 1.042349 -0.133530 9 6 0 -1.701991 -0.252981 -0.133826 10 1 0 -2.728167 -0.479410 -0.376653 11 6 0 0.126481 1.388507 0.185093 12 1 0 0.392335 1.465839 1.228264 13 1 0 0.393696 2.435751 0.141190 14 6 0 -0.764223 -1.365699 0.187933 15 1 0 -0.864114 -1.825379 1.159788 16 1 0 -1.040356 -2.340071 -0.194909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8398294 2.9570131 1.9540174 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 120.2669522510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.710D+00 DiagD=T ESCF= 13.005812 Diff= 0.867D+01 RMSDP= 0.243D+00. It= 2 PL= 0.526D-01 DiagD=T ESCF= 7.680460 Diff=-0.533D+01 RMSDP= 0.638D-02. It= 3 PL= 0.150D-01 DiagD=F ESCF= 7.283906 Diff=-0.397D+00 RMSDP= 0.362D-02. It= 4 PL= 0.347D-02 DiagD=F ESCF= 7.207430 Diff=-0.765D-01 RMSDP= 0.106D-02. It= 5 PL= 0.186D-02 DiagD=F ESCF= 7.223932 Diff= 0.165D-01 RMSDP= 0.809D-03. 3-point extrapolation. It= 6 PL= 0.122D-02 DiagD=F ESCF= 7.220872 Diff=-0.306D-02 RMSDP= 0.156D-02. It= 7 PL= 0.404D-02 DiagD=F ESCF= 7.218027 Diff=-0.284D-02 RMSDP= 0.100D-02. It= 8 PL= 0.148D-02 DiagD=F ESCF= 7.223267 Diff= 0.524D-02 RMSDP= 0.772D-03. It= 9 PL= 0.103D-02 DiagD=F ESCF= 7.220518 Diff=-0.275D-02 RMSDP= 0.181D-02. It= 10 PL= 0.365D-03 DiagD=F ESCF= 7.211129 Diff=-0.939D-02 RMSDP= 0.221D-03. It= 11 PL= 0.263D-03 DiagD=F ESCF= 7.216448 Diff= 0.532D-02 RMSDP= 0.183D-03. 3-point extrapolation. It= 12 PL= 0.185D-03 DiagD=F ESCF= 7.216296 Diff=-0.153D-03 RMSDP= 0.565D-03. It= 13 PL= 0.779D-03 DiagD=F ESCF= 7.216250 Diff=-0.459D-04 RMSDP= 0.204D-03. It= 14 PL= 0.195D-03 DiagD=F ESCF= 7.216347 Diff= 0.975D-04 RMSDP= 0.159D-03. It= 15 PL= 0.143D-03 DiagD=F ESCF= 7.216232 Diff=-0.115D-03 RMSDP= 0.569D-03. It= 16 PL= 0.305D-04 DiagD=F ESCF= 7.215400 Diff=-0.832D-03 RMSDP= 0.771D-05. It= 17 PL= 0.360D-04 DiagD=F ESCF= 7.216036 Diff= 0.637D-03 RMSDP= 0.854D-05. It= 18 PL= 0.161D-04 DiagD=F ESCF= 7.216036 Diff=-0.336D-06 RMSDP= 0.140D-04. It= 19 PL= 0.598D-05 DiagD=F ESCF= 7.216035 Diff=-0.632D-06 RMSDP= 0.358D-05. It= 20 PL= 0.516D-05 DiagD=F ESCF= 7.216036 Diff= 0.208D-06 RMSDP= 0.290D-05. 3-point extrapolation. It= 21 PL= 0.394D-05 DiagD=F ESCF= 7.216035 Diff=-0.384D-07 RMSDP= 0.102D-04. It= 22 PL= 0.188D-04 DiagD=F ESCF= 7.216035 Diff=-0.888D-08 RMSDP= 0.319D-05. It= 23 PL= 0.432D-05 DiagD=F ESCF= 7.216035 Diff= 0.194D-07 RMSDP= 0.248D-05. It= 24 PL= 0.324D-05 DiagD=F ESCF= 7.216035 Diff=-0.281D-07 RMSDP= 0.912D-05. It= 25 PL= 0.679D-06 DiagD=F ESCF= 7.216035 Diff=-0.213D-06 RMSDP= 0.782D-07. It= 26 PL= 0.367D-06 DiagD=F ESCF= 7.216035 Diff= 0.164D-06 RMSDP= 0.107D-06. It= 27 PL= 0.135D-06 DiagD=F ESCF= 7.216035 Diff=-0.472D-10 RMSDP= 0.152D-06. It= 28 PL= 0.849D-07 DiagD=F ESCF= 7.216035 Diff=-0.797D-10 RMSDP= 0.484D-07. Energy= 0.265189611179 NIter= 29. Dipole moment= 0.114718 0.094390 0.145576 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001830963 -0.043284978 0.004615258 2 1 0.001284182 -0.006045307 0.009163588 3 1 0.001767248 -0.009688655 0.000112911 4 6 -0.045324473 -0.014258583 -0.028241860 5 1 0.012606102 0.023046565 -0.013047188 6 1 -0.010896771 0.020714674 0.014613681 7 1 -0.000798030 -0.010729684 0.012761646 8 6 0.050813665 0.055349013 0.002807927 9 6 0.048331700 0.051584676 -0.006890719 10 1 -0.017199361 0.002957931 0.002704143 11 6 -0.018434609 -0.030747476 -0.022044636 12 1 0.002032340 0.030039067 -0.042495772 13 1 -0.006021203 -0.007387183 0.050231707 14 6 -0.037760724 -0.067290251 0.001153524 15 1 0.048261699 -0.014583475 -0.019507824 16 1 -0.026830803 0.020323666 0.034063614 ------------------------------------------------------------------- Cartesian Forces: Max 0.067290251 RMS 0.027519373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064740581 RMS 0.015769374 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.09086 -0.00230 -0.00130 0.00375 0.00414 Eigenvalues --- 0.00961 0.01100 0.01156 0.01339 0.01668 Eigenvalues --- 0.01738 0.02206 0.02860 0.03290 0.03480 Eigenvalues --- 0.04061 0.04772 0.05076 0.05664 0.06210 Eigenvalues --- 0.06532 0.06800 0.07630 0.07936 0.08661 Eigenvalues --- 0.10434 0.10833 0.13829 0.27843 0.28337 Eigenvalues --- 0.31984 0.33845 0.35205 0.35726 0.37075 Eigenvalues --- 0.39128 0.40241 0.40767 0.41237 0.42646 Eigenvalues --- 0.64616 0.749501000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00093 0.00033 -0.12622 0.62704 0.02726 R6 R7 R8 R9 R10 1 0.00984 0.01192 0.41115 0.05887 0.06695 R11 R12 R13 R14 R15 1 0.00448 0.06288 -0.10286 0.00418 -0.08200 R16 R17 R18 R19 A1 1 -0.01969 0.00906 -0.00964 0.00822 -0.02005 A2 A3 A4 A5 A6 1 0.04150 0.02223 -0.00744 0.05376 0.03007 A7 A8 A9 A10 A11 1 0.03580 -0.20164 -0.16100 0.02712 0.03812 A12 A13 A14 A15 A16 1 0.16279 -0.09359 -0.02511 0.01941 0.00524 A17 A18 A19 A20 A21 1 -0.01840 -0.00045 0.01872 0.06610 -0.02614 A22 A23 A24 A25 A26 1 0.20316 -0.02568 0.02557 -0.01644 -0.07906 A27 A28 A29 A30 A31 1 0.01041 -0.03888 -0.07540 -0.04053 0.05989 A32 A33 A34 A35 A36 1 -0.03477 -0.07088 0.06001 0.06363 0.00760 A37 D1 D2 D3 D4 1 0.02048 0.18102 -0.00961 0.07722 0.02548 D5 D6 D7 D8 D9 1 -0.16515 -0.07832 0.09649 -0.09415 -0.00731 D10 D11 D12 D13 D14 1 0.06638 -0.12425 -0.03742 0.02052 0.00194 D15 D16 D17 D18 D19 1 0.01665 -0.00193 0.01569 -0.00288 0.00372 D20 D21 D22 D23 D24 1 0.00494 0.00947 0.01913 -0.00105 0.07381 D25 D26 D27 D28 D29 1 0.05363 0.01881 0.17891 0.04240 -0.03603 D30 D31 D32 D33 D34 1 0.12407 -0.01244 -0.00539 -0.02934 0.04420 D35 D36 D37 D38 D39 1 -0.07752 -0.01195 -0.02567 -0.04962 0.02392 D40 D41 1 -0.09780 -0.03223 RFO step: Lambda0=1.235960880D-02 Lambda=-9.17518897D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.02424583 RMS(Int)= 0.00073671 Iteration 2 RMS(Cart)= 0.00058372 RMS(Int)= 0.00038536 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00038536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05358 0.00927 0.00000 0.00672 0.00672 2.06031 R2 2.07469 0.00172 0.00000 0.00014 0.00014 2.07483 R3 2.56732 0.04088 0.00000 -0.00272 -0.00295 2.56438 R4 4.24901 -0.03834 0.00000 0.04754 0.04777 4.29678 R5 4.63021 -0.00294 0.00000 -0.01568 -0.01630 4.61390 R6 2.03712 0.01523 0.00000 0.01278 0.01292 2.05004 R7 2.03498 0.01158 0.00000 0.01142 0.01135 2.04633 R8 4.17516 -0.02202 0.00000 0.04007 0.03990 4.21506 R9 3.82024 0.01080 0.00000 0.04887 0.04876 3.86901 R10 3.97378 0.00461 0.00000 0.02814 0.02836 4.00214 R11 2.03791 0.01369 0.00000 0.01455 0.01455 2.05246 R12 2.57423 -0.00175 0.00000 0.01631 0.01653 2.59076 R13 2.80327 -0.06474 0.00000 -0.08476 -0.08457 2.71871 R14 2.03817 0.01443 0.00000 0.01500 0.01500 2.05317 R15 2.81631 -0.06009 0.00000 -0.07773 -0.07768 2.73863 R16 2.03956 0.02369 0.00000 0.01561 0.01627 2.05583 R17 2.04410 0.02697 0.00000 0.01725 0.01725 2.06135 R18 2.04037 0.02624 0.00000 0.01438 0.01438 2.05475 R19 2.04599 0.02808 0.00000 0.02018 0.02018 2.06617 A1 2.02572 -0.00103 0.00000 -0.00333 -0.00383 2.02189 A2 2.08060 -0.00379 0.00000 0.00545 0.00530 2.08590 A3 1.72091 -0.00984 0.00000 -0.02074 -0.02051 1.70039 A4 2.04214 0.00309 0.00000 -0.00331 -0.00361 2.03853 A5 2.06797 0.00565 0.00000 0.01409 0.01413 2.08209 A6 1.81370 -0.00752 0.00000 -0.02115 -0.02126 1.79244 A7 1.37850 -0.00920 0.00000 -0.01779 -0.01722 1.36128 A8 1.61757 0.01544 0.00000 0.00922 0.00894 1.62652 A9 1.70923 0.00518 0.00000 -0.01004 -0.01005 1.69918 A10 2.10771 0.00247 0.00000 0.00493 0.00497 2.11267 A11 2.09063 0.00057 0.00000 0.00817 0.00809 2.09873 A12 2.24378 -0.02345 0.00000 -0.00948 -0.00957 2.23421 A13 2.07068 -0.00101 0.00000 -0.01247 -0.01246 2.05823 A14 2.08684 -0.00036 0.00000 -0.01230 -0.01249 2.07435 A15 2.08394 -0.01303 0.00000 -0.00572 -0.00591 2.07804 A16 2.11236 0.01343 0.00000 0.01795 0.01829 2.13065 A17 2.08767 -0.00166 0.00000 -0.01252 -0.01263 2.07504 A18 2.11199 0.01351 0.00000 0.02217 0.02237 2.13436 A19 2.08351 -0.01185 0.00000 -0.00971 -0.00984 2.07367 A20 2.28609 -0.01403 0.00000 -0.03075 -0.03110 2.25499 A21 1.85731 -0.00027 0.00000 -0.00739 -0.00760 1.84971 A22 2.04646 -0.01970 0.00000 0.01335 0.01205 2.05851 A23 2.03922 0.00710 0.00000 0.01822 0.01740 2.05662 A24 1.47968 0.03222 0.00000 0.07811 0.07683 1.55651 A25 2.02435 -0.00808 0.00000 -0.02044 -0.02064 2.00371 A26 1.88617 -0.00532 0.00000 -0.04463 -0.04450 1.84168 A27 1.93737 0.00015 0.00000 -0.00281 -0.00312 1.93425 A28 0.93128 0.00440 0.00000 -0.00746 -0.00744 0.92384 A29 2.36906 0.00252 0.00000 -0.01333 -0.01372 2.35534 A30 1.38107 -0.00988 0.00000 -0.04018 -0.03963 1.34144 A31 1.85151 -0.00156 0.00000 0.00521 0.00506 1.85657 A32 1.91705 -0.00326 0.00000 -0.01465 -0.01477 1.90228 A33 2.25738 -0.00031 0.00000 -0.03248 -0.03330 2.22408 A34 1.60080 -0.01235 0.00000 -0.01378 -0.01396 1.58684 A35 2.04203 -0.00196 0.00000 0.02088 0.01951 2.06154 A36 2.02095 -0.00474 0.00000 -0.00401 -0.00441 2.01654 A37 1.48222 0.02924 0.00000 0.07226 0.07194 1.55416 D1 2.97860 -0.00628 0.00000 0.01554 0.01565 2.99425 D2 -0.34545 0.00650 0.00000 0.01825 0.01828 -0.32717 D3 -1.87108 0.00340 0.00000 0.02307 0.02302 -1.84806 D4 0.34002 -0.00778 0.00000 -0.01827 -0.01836 0.32166 D5 -2.98403 0.00500 0.00000 -0.01556 -0.01573 -2.99976 D6 1.77353 0.00189 0.00000 -0.01074 -0.01099 1.76254 D7 -1.53479 -0.00932 0.00000 -0.00223 -0.00205 -1.53684 D8 1.42435 0.00346 0.00000 0.00048 0.00058 1.42493 D9 -0.10128 0.00035 0.00000 0.00530 0.00531 -0.09597 D10 -1.08633 -0.00038 0.00000 0.00643 0.00604 -1.08029 D11 1.87280 0.01240 0.00000 0.00914 0.00867 1.88147 D12 0.34718 0.00930 0.00000 0.01396 0.01341 0.36058 D13 1.71146 -0.00107 0.00000 -0.00670 -0.00690 1.70457 D14 -0.93402 0.01237 0.00000 0.03204 0.03182 -0.90219 D15 -2.48273 -0.00821 0.00000 -0.02466 -0.02441 -2.50714 D16 1.15497 0.00523 0.00000 0.01407 0.01431 1.16929 D17 -0.38429 0.00108 0.00000 -0.01119 -0.01113 -0.39542 D18 -3.02977 0.01452 0.00000 0.02755 0.02759 -3.00218 D19 0.50081 -0.00133 0.00000 0.00260 0.00251 0.50332 D20 -1.83187 0.01414 0.00000 0.03520 0.03399 -1.79788 D21 2.85493 -0.01665 0.00000 -0.02747 -0.02769 2.82724 D22 -0.00119 -0.00240 0.00000 -0.00509 -0.00530 -0.00649 D23 3.13334 -0.00213 0.00000 -0.01437 -0.01441 3.11893 D24 -3.13298 -0.00640 0.00000 0.00450 0.00402 -3.12896 D25 0.00155 -0.00613 0.00000 -0.00479 -0.00509 -0.00354 D26 -2.62070 0.00290 0.00000 0.02766 0.02782 -2.59288 D27 1.70094 0.01946 0.00000 0.09605 0.09617 1.79711 D28 -0.01631 -0.01408 0.00000 -0.02176 -0.02228 -0.03859 D29 0.51110 0.00697 0.00000 0.01805 0.01845 0.52955 D30 -1.45044 0.02353 0.00000 0.08644 0.08679 -1.36364 D31 3.11550 -0.01001 0.00000 -0.03136 -0.03166 3.08384 D32 -0.42467 -0.00277 0.00000 -0.01254 -0.01284 -0.43751 D33 0.04281 -0.00520 0.00000 -0.03019 -0.03018 0.01264 D34 -0.95892 -0.00779 0.00000 -0.00794 -0.00830 -0.96722 D35 1.83496 -0.02158 0.00000 -0.08091 -0.08151 1.75345 D36 -2.74105 0.01122 0.00000 0.01896 0.01874 -2.72232 D37 2.70988 -0.00246 0.00000 -0.02181 -0.02196 2.68793 D38 -3.10582 -0.00489 0.00000 -0.03946 -0.03929 3.13807 D39 2.17563 -0.00749 0.00000 -0.01721 -0.01742 2.15822 D40 -1.31367 -0.02127 0.00000 -0.09019 -0.09062 -1.40429 D41 0.39350 0.01153 0.00000 0.00969 0.00962 0.40312 Item Value Threshold Converged? Maximum Force 0.064741 0.000450 NO RMS Force 0.015769 0.000300 NO Maximum Displacement 0.091004 0.001800 NO RMS Displacement 0.024168 0.001200 NO Predicted change in Energy=-2.754540D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001996 0.012786 0.005767 2 1 0 -0.011463 -0.034457 1.094927 3 1 0 0.994233 -0.025281 -0.462760 4 6 0 -1.018903 0.620786 -0.649652 5 1 0 -0.968359 0.802844 -1.717905 6 1 0 -1.966481 0.784075 -0.151612 7 1 0 -2.507551 -3.453183 -0.358510 8 6 0 -2.164842 -2.476763 -0.688366 9 6 0 -3.038941 -1.660534 -1.358655 10 1 0 -4.048621 -2.014812 -1.547055 11 6 0 -0.817406 -2.071151 -0.388892 12 1 0 -0.082083 -2.114557 -1.189483 13 1 0 -0.198230 -2.752972 0.195597 14 6 0 -2.669288 -0.333187 -1.807825 15 1 0 -2.404344 -0.201548 -2.854128 16 1 0 -3.498977 0.364764 -1.949009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090267 0.000000 3 H 1.097953 1.854157 0.000000 4 C 1.357009 2.118451 2.122510 0.000000 5 H 2.129983 3.086867 2.472438 1.084834 0.000000 6 H 2.120037 2.458852 3.085077 1.082872 1.857383 7 H 4.294586 4.475559 4.901416 4.347190 4.725551 8 C 3.372664 3.712417 4.005049 3.302951 3.639691 9 C 3.729470 4.222537 4.443329 3.128524 3.237994 10 H 4.788519 5.215413 5.528500 4.114718 4.178085 11 C 2.273756 2.645635 2.733693 2.712033 3.170002 12 H 2.441573 3.090361 2.460011 2.941283 3.094502 13 H 2.779486 2.869495 3.048885 3.573540 4.110768 14 C 3.247241 3.947055 3.914766 2.230516 2.047391 15 H 3.743716 4.620480 4.159331 2.730457 2.088506 16 H 4.025153 4.646255 4.748686 2.811520 2.578634 6 7 8 9 10 6 H 0.000000 7 H 4.276672 0.000000 8 C 3.310667 1.086117 0.000000 9 C 2.929716 2.120437 1.370972 0.000000 10 H 3.757172 2.420010 2.121172 1.086491 0.000000 11 C 3.086907 2.183467 1.438677 2.458509 3.432968 12 H 3.609736 2.892288 2.172601 2.996291 3.983871 13 H 3.969630 2.475943 2.173763 3.417419 4.290365 14 C 2.117841 3.443987 2.470338 1.449223 2.190531 15 H 2.909771 4.100231 3.150316 2.183528 2.774890 16 H 2.398959 4.253156 3.382812 2.159163 2.475088 11 12 13 14 15 11 C 0.000000 12 H 1.087901 0.000000 13 H 1.090818 1.529545 0.000000 14 C 2.909185 3.201445 3.996897 0.000000 15 H 3.477237 3.438537 4.547255 1.087324 0.000000 16 H 3.944424 4.289414 5.021409 1.093368 1.529108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 2.026243 0.216699 -0.113443 2 1 0 2.340248 0.694215 -1.041917 3 1 0 2.614488 0.470658 0.778169 4 6 0 1.371240 -0.970823 -0.160720 5 1 0 1.167362 -1.533738 0.743948 6 1 0 0.896359 -1.295717 -1.078077 7 1 0 -1.941532 1.833056 -0.409442 8 6 0 -1.242055 1.048952 -0.134556 9 6 0 -1.673554 -0.252345 -0.134594 10 1 0 -2.704844 -0.463413 -0.403579 11 6 0 0.112323 1.404774 0.195356 12 1 0 0.393867 1.420159 1.246081 13 1 0 0.395643 2.455471 0.120188 14 6 0 -0.796656 -1.358758 0.192741 15 1 0 -0.857241 -1.782244 1.192373 16 1 0 -1.089599 -2.329431 -0.216445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8004213 2.9993671 1.9698711 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 120.5233233171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.706D+00 DiagD=T ESCF= 12.236303 Diff= 0.790D+01 RMSDP= 0.243D+00. It= 2 PL= 0.519D-01 DiagD=T ESCF= 6.918087 Diff=-0.532D+01 RMSDP= 0.629D-02. It= 3 PL= 0.146D-01 DiagD=F ESCF= 6.528928 Diff=-0.389D+00 RMSDP= 0.349D-02. It= 4 PL= 0.316D-02 DiagD=F ESCF= 6.456769 Diff=-0.722D-01 RMSDP= 0.108D-02. It= 5 PL= 0.173D-02 DiagD=F ESCF= 6.471274 Diff= 0.145D-01 RMSDP= 0.850D-03. 3-point extrapolation. It= 6 PL= 0.118D-02 DiagD=F ESCF= 6.467921 Diff=-0.335D-02 RMSDP= 0.176D-02. It= 7 PL= 0.392D-02 DiagD=F ESCF= 6.465319 Diff=-0.260D-02 RMSDP= 0.101D-02. It= 8 PL= 0.138D-02 DiagD=F ESCF= 6.470279 Diff= 0.496D-02 RMSDP= 0.801D-03. It= 9 PL= 0.985D-03 DiagD=F ESCF= 6.467333 Diff=-0.295D-02 RMSDP= 0.209D-02. It= 10 PL= 0.378D-03 DiagD=F ESCF= 6.455074 Diff=-0.123D-01 RMSDP= 0.242D-03. It= 11 PL= 0.269D-03 DiagD=F ESCF= 6.462413 Diff= 0.734D-02 RMSDP= 0.196D-03. 3-point extrapolation. It= 12 PL= 0.205D-03 DiagD=F ESCF= 6.462237 Diff=-0.176D-03 RMSDP= 0.646D-03. It= 13 PL= 0.924D-03 DiagD=F ESCF= 6.462189 Diff=-0.485D-04 RMSDP= 0.213D-03. It= 14 PL= 0.216D-03 DiagD=F ESCF= 6.462294 Diff= 0.105D-03 RMSDP= 0.171D-03. It= 15 PL= 0.183D-03 DiagD=F ESCF= 6.462160 Diff=-0.134D-03 RMSDP= 0.684D-03. It= 16 PL= 0.351D-04 DiagD=F ESCF= 6.460971 Diff=-0.119D-02 RMSDP= 0.881D-05. It= 17 PL= 0.390D-04 DiagD=F ESCF= 6.461910 Diff= 0.939D-03 RMSDP= 0.647D-05. It= 18 PL= 0.191D-04 DiagD=F ESCF= 6.461910 Diff=-0.203D-06 RMSDP= 0.100D-04. It= 19 PL= 0.554D-05 DiagD=F ESCF= 6.461909 Diff=-0.335D-06 RMSDP= 0.275D-05. It= 20 PL= 0.439D-05 DiagD=F ESCF= 6.461910 Diff= 0.105D-06 RMSDP= 0.222D-05. 3-point extrapolation. It= 21 PL= 0.336D-05 DiagD=F ESCF= 6.461909 Diff=-0.224D-07 RMSDP= 0.814D-05. It= 22 PL= 0.164D-04 DiagD=F ESCF= 6.461909 Diff=-0.510D-08 RMSDP= 0.239D-05. It= 23 PL= 0.363D-05 DiagD=F ESCF= 6.461910 Diff= 0.113D-07 RMSDP= 0.192D-05. It= 24 PL= 0.278D-05 DiagD=F ESCF= 6.461909 Diff=-0.168D-07 RMSDP= 0.735D-05. It= 25 PL= 0.514D-06 DiagD=F ESCF= 6.461909 Diff=-0.138D-06 RMSDP= 0.132D-06. It= 26 PL= 0.305D-06 DiagD=F ESCF= 6.461909 Diff= 0.107D-06 RMSDP= 0.115D-06. It= 27 PL= 0.131D-06 DiagD=F ESCF= 6.461909 Diff=-0.549D-10 RMSDP= 0.208D-06. It= 28 PL= 0.741D-07 DiagD=F ESCF= 6.461909 Diff=-0.146D-09 RMSDP= 0.505D-07. Energy= 0.237475449821 NIter= 29. Dipole moment= 0.047066 0.078519 0.166432 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004757050 -0.022459219 0.002770885 2 1 0.000657912 -0.006732221 0.006140082 3 1 0.000699938 -0.009088384 -0.000260515 4 6 -0.028278824 -0.014557746 -0.018228762 5 1 0.011512759 0.019586547 -0.007521205 6 1 -0.007031966 0.017532293 0.011886538 7 1 -0.002825848 -0.005989054 0.012921199 8 6 0.038426045 0.036459381 0.002416477 9 6 0.033995934 0.038369218 -0.008930635 10 1 -0.014270718 0.003830407 0.007630744 11 6 -0.002206104 -0.038900730 -0.022899992 12 1 -0.000640087 0.031947326 -0.029800797 13 1 -0.007539248 -0.002677120 0.039511876 14 6 -0.044546825 -0.051815791 -0.014680838 15 1 0.045723164 -0.009400023 -0.008334318 16 1 -0.018919081 0.013895117 0.027379261 ------------------------------------------------------------------- Cartesian Forces: Max 0.051815791 RMS 0.021953353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043009177 RMS 0.011682222 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.10763 -0.00233 -0.00135 0.00361 0.00408 Eigenvalues --- 0.00952 0.01107 0.01153 0.01333 0.01668 Eigenvalues --- 0.01729 0.02168 0.02865 0.03263 0.03436 Eigenvalues --- 0.04054 0.04762 0.05076 0.05648 0.06200 Eigenvalues --- 0.06495 0.06796 0.07616 0.07890 0.08622 Eigenvalues --- 0.10428 0.10823 0.13828 0.28082 0.29108 Eigenvalues --- 0.31958 0.33828 0.35196 0.35727 0.37076 Eigenvalues --- 0.39126 0.40243 0.40735 0.41214 0.42605 Eigenvalues --- 0.64806 0.748461000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00011 0.00052 -0.13064 0.61639 0.01253 R6 R7 R8 R9 R10 1 0.00962 0.01402 0.40913 0.07482 0.07544 R11 R12 R13 R14 R15 1 0.00649 0.07614 -0.09227 0.00662 -0.07781 R16 R17 R18 R19 A1 1 -0.01647 0.00945 -0.00878 0.01038 -0.02111 A2 A3 A4 A5 A6 1 0.03865 0.01608 -0.01309 0.05153 0.02193 A7 A8 A9 A10 A11 1 0.03032 -0.18478 -0.14809 0.02610 0.03875 A12 A13 A14 A15 A16 1 0.15572 -0.08988 -0.02757 0.01965 0.00701 A17 A18 A19 A20 A21 1 -0.02280 0.00593 0.01656 0.04889 -0.02411 A22 A23 A24 A25 A26 1 0.20128 -0.01883 0.03845 -0.02329 -0.09277 A27 A28 A29 A30 A31 1 0.00834 -0.04023 -0.07673 -0.05610 0.05523 A32 A33 A34 A35 A36 1 -0.03918 -0.08702 0.05362 0.06912 0.00842 A37 D1 D2 D3 D4 1 0.03783 0.17269 -0.00097 0.07990 0.01533 D5 D6 D7 D8 D9 1 -0.15833 -0.07747 0.08932 -0.08434 -0.00348 D10 D11 D12 D13 D14 1 0.05975 -0.11391 -0.03304 0.01507 0.01438 D15 D16 D17 D18 D19 1 0.00392 0.00323 0.00738 0.00669 0.00561 D20 D21 D22 D23 D24 1 0.01099 0.00390 0.01754 -0.00476 0.07335 D25 D26 D27 D28 D29 1 0.05105 0.03034 0.21017 0.03314 -0.02609 D30 D31 D32 D33 D34 1 0.15374 -0.02329 -0.01143 -0.03877 0.03746 D35 D36 D37 D38 D39 1 -0.10597 -0.00860 -0.03406 -0.06140 0.01483 D40 D41 1 -0.12860 -0.03123 RFO step: Lambda0=1.519062429D-03 Lambda=-7.09175160D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.03061704 RMS(Int)= 0.00081159 Iteration 2 RMS(Cart)= 0.00070518 RMS(Int)= 0.00039907 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00039907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06031 0.00642 0.00000 0.00533 0.00533 2.06564 R2 2.07483 0.00106 0.00000 0.00033 0.00033 2.07516 R3 2.56438 0.02468 0.00000 0.00261 0.00247 2.56684 R4 4.29678 -0.02456 0.00000 -0.02120 -0.02084 4.27594 R5 4.61390 -0.00450 0.00000 -0.03068 -0.03130 4.58260 R6 2.05004 0.01083 0.00000 0.00903 0.00942 2.05946 R7 2.04633 0.00844 0.00000 0.00823 0.00820 2.05454 R8 4.21506 -0.01363 0.00000 -0.00689 -0.00757 4.20749 R9 3.86901 0.01086 0.00000 0.05570 0.05588 3.92489 R10 4.00214 0.00497 0.00000 0.02780 0.02813 4.03027 R11 2.05246 0.01020 0.00000 0.01123 0.01123 2.06369 R12 2.59076 0.00499 0.00000 0.01691 0.01703 2.60779 R13 2.71871 -0.04301 0.00000 -0.04576 -0.04554 2.67317 R14 2.05317 0.01069 0.00000 0.01200 0.01200 2.06517 R15 2.73863 -0.04088 0.00000 -0.04723 -0.04732 2.69131 R16 2.05583 0.01679 0.00000 0.01269 0.01322 2.06906 R17 2.06135 0.01857 0.00000 0.01026 0.01026 2.07161 R18 2.05475 0.01802 0.00000 0.00978 0.00978 2.06453 R19 2.06617 0.01969 0.00000 0.01386 0.01386 2.08003 A1 2.02189 -0.00092 0.00000 -0.00205 -0.00260 2.01929 A2 2.08590 -0.00224 0.00000 0.00346 0.00369 2.08959 A3 1.70039 -0.00849 0.00000 -0.02540 -0.02541 1.67498 A4 2.03853 0.00146 0.00000 -0.00573 -0.00595 2.03258 A5 2.08209 0.00423 0.00000 0.00540 0.00563 2.08773 A6 1.79244 -0.00723 0.00000 -0.02897 -0.02926 1.76317 A7 1.36128 -0.00764 0.00000 -0.02436 -0.02397 1.33730 A8 1.62652 0.01300 0.00000 0.03875 0.03859 1.66511 A9 1.69918 0.00427 0.00000 0.01305 0.01273 1.71191 A10 2.11267 0.00172 0.00000 -0.00002 -0.00009 2.11258 A11 2.09873 0.00068 0.00000 0.00425 0.00411 2.10284 A12 2.23421 -0.01601 0.00000 -0.02786 -0.02781 2.20640 A13 2.05823 -0.00083 0.00000 0.00137 0.00098 2.05921 A14 2.07435 -0.00102 0.00000 -0.01030 -0.01038 2.06397 A15 2.07804 -0.00868 0.00000 -0.00355 -0.00361 2.07442 A16 2.13065 0.00973 0.00000 0.01375 0.01387 2.14452 A17 2.07504 -0.00201 0.00000 -0.01219 -0.01209 2.06296 A18 2.13436 0.01037 0.00000 0.02217 0.02196 2.15632 A19 2.07367 -0.00836 0.00000 -0.01013 -0.01006 2.06361 A20 2.25499 -0.01340 0.00000 -0.04640 -0.04693 2.20805 A21 1.84971 -0.00049 0.00000 -0.00345 -0.00389 1.84582 A22 2.05851 -0.01282 0.00000 -0.00088 -0.00187 2.05665 A23 2.05662 0.00649 0.00000 0.02066 0.01938 2.07601 A24 1.55651 0.02673 0.00000 0.07692 0.07611 1.63262 A25 2.00371 -0.00710 0.00000 -0.01978 -0.01985 1.98387 A26 1.84168 -0.00720 0.00000 -0.04690 -0.04699 1.79469 A27 1.93425 -0.00067 0.00000 -0.00557 -0.00604 1.92822 A28 0.92384 0.00249 0.00000 -0.00571 -0.00576 0.91808 A29 2.35534 0.00044 0.00000 -0.00498 -0.00568 2.34966 A30 1.34144 -0.00945 0.00000 -0.04419 -0.04341 1.29803 A31 1.85657 -0.00114 0.00000 -0.00562 -0.00549 1.85107 A32 1.90228 -0.00350 0.00000 -0.01162 -0.01189 1.89039 A33 2.22408 -0.00316 0.00000 -0.03672 -0.03729 2.18679 A34 1.58684 -0.00960 0.00000 -0.02051 -0.02058 1.56626 A35 2.06154 0.00004 0.00000 0.01931 0.01810 2.07965 A36 2.01654 -0.00330 0.00000 -0.00318 -0.00361 2.01293 A37 1.55416 0.02438 0.00000 0.07179 0.07131 1.62547 D1 2.99425 -0.00442 0.00000 -0.01146 -0.01135 2.98290 D2 -0.32717 0.00579 0.00000 0.02551 0.02543 -0.30174 D3 -1.84806 0.00331 0.00000 0.01522 0.01509 -1.83297 D4 0.32166 -0.00670 0.00000 -0.02700 -0.02691 0.29476 D5 -2.99976 0.00351 0.00000 0.00997 0.00987 -2.98988 D6 1.76254 0.00103 0.00000 -0.00032 -0.00046 1.76208 D7 -1.53684 -0.00701 0.00000 -0.01768 -0.01746 -1.55430 D8 1.42493 0.00319 0.00000 0.01930 0.01932 1.44424 D9 -0.09597 0.00071 0.00000 0.00900 0.00899 -0.08698 D10 -1.08029 -0.00042 0.00000 -0.00639 -0.00655 -1.08685 D11 1.88147 0.00979 0.00000 0.03059 0.03022 1.91170 D12 0.36058 0.00731 0.00000 0.02029 0.01989 0.38047 D13 1.70457 -0.00156 0.00000 -0.01503 -0.01522 1.68935 D14 -0.90219 0.01031 0.00000 0.03401 0.03337 -0.86883 D15 -2.50714 -0.00729 0.00000 -0.03342 -0.03280 -2.53993 D16 1.16929 0.00458 0.00000 0.01562 0.01579 1.18508 D17 -0.39542 -0.00047 0.00000 -0.02209 -0.02198 -0.41739 D18 -3.00218 0.01140 0.00000 0.02694 0.02661 -2.97557 D19 0.50332 -0.00051 0.00000 0.00542 0.00549 0.50881 D20 -1.79788 0.01128 0.00000 0.03561 0.03444 -1.76344 D21 2.82724 -0.01276 0.00000 -0.02361 -0.02367 2.80357 D22 -0.00649 -0.00236 0.00000 -0.00957 -0.01000 -0.01649 D23 3.11893 -0.00292 0.00000 -0.01990 -0.02031 3.09862 D24 -3.12896 -0.00454 0.00000 -0.00294 -0.00358 -3.13254 D25 -0.00354 -0.00510 0.00000 -0.01327 -0.01389 -0.01743 D26 -2.59288 0.00410 0.00000 0.03735 0.03728 -2.55560 D27 1.79711 0.01948 0.00000 0.09005 0.08989 1.88700 D28 -0.03859 -0.01162 0.00000 -0.02567 -0.02628 -0.06487 D29 0.52955 0.00636 0.00000 0.03063 0.03075 0.56030 D30 -1.36364 0.02174 0.00000 0.08333 0.08336 -1.28028 D31 3.08384 -0.00936 0.00000 -0.03239 -0.03281 3.05104 D32 -0.43751 -0.00292 0.00000 -0.01742 -0.01766 -0.45517 D33 0.01264 -0.00595 0.00000 -0.03579 -0.03596 -0.02333 D34 -0.96722 -0.00601 0.00000 -0.01757 -0.01768 -0.98489 D35 1.75345 -0.02054 0.00000 -0.08796 -0.08854 1.66492 D36 -2.72232 0.00880 0.00000 0.01468 0.01466 -2.70765 D37 2.68793 -0.00343 0.00000 -0.02776 -0.02799 2.65994 D38 3.13807 -0.00645 0.00000 -0.04613 -0.04630 3.09178 D39 2.15822 -0.00652 0.00000 -0.02791 -0.02801 2.13021 D40 -1.40429 -0.02104 0.00000 -0.09830 -0.09887 -1.50316 D41 0.40312 0.00830 0.00000 0.00434 0.00433 0.40745 Item Value Threshold Converged? Maximum Force 0.043009 0.000450 NO RMS Force 0.011682 0.000300 NO Maximum Displacement 0.118678 0.001800 NO RMS Displacement 0.030606 0.001200 NO Predicted change in Energy=-2.503456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028776 -0.007843 -0.004200 2 1 0 -0.051351 -0.084306 1.085978 3 1 0 0.966817 -0.059557 -0.464639 4 6 0 -1.037648 0.626585 -0.655890 5 1 0 -0.968679 0.845010 -1.721368 6 1 0 -1.986544 0.810013 -0.157910 7 1 0 -2.503532 -3.429120 -0.322953 8 6 0 -2.137318 -2.463465 -0.677902 9 6 0 -3.015235 -1.639592 -1.352329 10 1 0 -4.035367 -1.995712 -1.516068 11 6 0 -0.798799 -2.097870 -0.402679 12 1 0 -0.087708 -2.096323 -1.235233 13 1 0 -0.182338 -2.764427 0.211678 14 6 0 -2.672792 -0.338313 -1.818913 15 1 0 -2.341542 -0.213574 -2.852486 16 1 0 -3.518449 0.355304 -1.942646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093089 0.000000 3 H 1.098128 1.855180 0.000000 4 C 1.358316 2.124206 2.127264 0.000000 5 H 2.135285 3.096176 2.478660 1.089821 0.000000 6 H 2.127292 2.468204 3.093958 1.087213 1.865925 7 H 4.234520 4.380189 4.839148 4.325321 4.751792 8 C 3.306040 3.622558 3.931909 3.279964 3.660676 9 C 3.660464 4.141119 4.375071 3.087302 3.240036 10 H 4.721244 5.128011 5.465899 4.074637 4.185263 11 C 2.262728 2.613278 2.697399 2.746601 3.229295 12 H 2.425008 3.072060 2.419556 2.941471 3.108678 13 H 2.769286 2.822164 3.015673 3.603220 4.169297 14 C 3.223851 3.921079 3.893394 2.226510 2.076962 15 H 3.674771 4.557760 4.082986 2.689059 2.069971 16 H 4.008400 4.624564 4.740700 2.807794 2.605783 6 7 8 9 10 6 H 0.000000 7 H 4.273730 0.000000 8 C 3.317948 1.092058 0.000000 9 C 2.912973 2.126938 1.379984 0.000000 10 H 3.730196 2.413442 2.126948 1.092841 0.000000 11 C 3.150624 2.164416 1.414581 2.454474 3.424243 12 H 3.634968 2.905995 2.155531 2.965254 3.958915 13 H 4.020992 2.472971 2.168843 3.425884 4.292070 14 C 2.132726 3.437969 2.470811 1.424182 2.166864 15 H 2.904220 4.094450 3.135687 2.176663 2.798406 16 H 2.395575 4.239732 3.384163 2.140399 2.444678 11 12 13 14 15 11 C 0.000000 12 H 1.094897 0.000000 13 H 1.096247 1.596518 0.000000 14 C 2.934895 3.180242 4.026375 0.000000 15 H 3.454299 3.352614 4.534106 1.092501 0.000000 16 H 3.973167 4.275616 5.050097 1.100705 1.592652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.988359 0.213748 -0.120356 2 1 0 2.279894 0.707862 -1.050787 3 1 0 2.574345 0.486381 0.767437 4 6 0 1.357542 -0.988368 -0.165169 5 1 0 1.188397 -1.568429 0.741820 6 1 0 0.892624 -1.333292 -1.085447 7 1 0 -1.911980 1.828731 -0.452539 8 6 0 -1.209177 1.053561 -0.139855 9 6 0 -1.641696 -0.256881 -0.134675 10 1 0 -2.674220 -0.461057 -0.428796 11 6 0 0.108573 1.428545 0.212225 12 1 0 0.386168 1.388043 1.270573 13 1 0 0.408735 2.477284 0.103562 14 6 0 -0.806624 -1.359992 0.203104 15 1 0 -0.816505 -1.741125 1.226920 16 1 0 -1.109317 -2.328072 -0.224388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7164117 3.0846853 1.9978512 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 120.8204235283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.703D+00 DiagD=T ESCF= 11.523813 Diff= 0.719D+01 RMSDP= 0.243D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= 6.203866 Diff=-0.532D+01 RMSDP= 0.609D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 5.826341 Diff=-0.378D+00 RMSDP= 0.295D-02. It= 4 PL= 0.264D-02 DiagD=F ESCF= 5.767901 Diff=-0.584D-01 RMSDP= 0.618D-03. It= 5 PL= 0.131D-02 DiagD=F ESCF= 5.782543 Diff= 0.146D-01 RMSDP= 0.452D-03. It= 6 PL= 0.702D-03 DiagD=F ESCF= 5.781555 Diff=-0.989D-03 RMSDP= 0.783D-03. It= 7 PL= 0.243D-03 DiagD=F ESCF= 5.779572 Diff=-0.198D-02 RMSDP= 0.190D-03. It= 8 PL= 0.165D-03 DiagD=F ESCF= 5.780301 Diff= 0.729D-03 RMSDP= 0.153D-03. 3-point extrapolation. It= 9 PL= 0.125D-03 DiagD=F ESCF= 5.780194 Diff=-0.107D-03 RMSDP= 0.541D-03. It= 10 PL= 0.606D-03 DiagD=F ESCF= 5.780168 Diff=-0.259D-04 RMSDP= 0.164D-03. It= 11 PL= 0.133D-03 DiagD=F ESCF= 5.780225 Diff= 0.570D-04 RMSDP= 0.132D-03. It= 12 PL= 0.113D-03 DiagD=F ESCF= 5.780145 Diff=-0.798D-04 RMSDP= 0.519D-03. It= 13 PL= 0.238D-04 DiagD=F ESCF= 5.779455 Diff=-0.691D-03 RMSDP= 0.478D-05. It= 14 PL= 0.215D-04 DiagD=F ESCF= 5.780001 Diff= 0.547D-03 RMSDP= 0.328D-05. It= 15 PL= 0.152D-04 DiagD=F ESCF= 5.780001 Diff=-0.510D-07 RMSDP= 0.723D-05. It= 16 PL= 0.286D-05 DiagD=F ESCF= 5.780001 Diff=-0.150D-06 RMSDP= 0.932D-06. It= 17 PL= 0.219D-05 DiagD=F ESCF= 5.780001 Diff= 0.873D-07 RMSDP= 0.693D-06. 3-point extrapolation. It= 18 PL= 0.163D-05 DiagD=F ESCF= 5.780001 Diff=-0.220D-08 RMSDP= 0.193D-05. It= 19 PL= 0.650D-05 DiagD=F ESCF= 5.780001 Diff=-0.847D-09 RMSDP= 0.765D-06. It= 20 PL= 0.180D-05 DiagD=F ESCF= 5.780001 Diff= 0.175D-08 RMSDP= 0.608D-06. It= 21 PL= 0.134D-05 DiagD=F ESCF= 5.780001 Diff=-0.170D-08 RMSDP= 0.193D-05. It= 22 PL= 0.189D-06 DiagD=F ESCF= 5.780001 Diff=-0.994D-08 RMSDP= 0.107D-06. It= 23 PL= 0.106D-06 DiagD=F ESCF= 5.780001 Diff= 0.702D-08 RMSDP= 0.837D-07. Energy= 0.212415293217 NIter= 24. Dipole moment= 0.016109 0.056452 0.170105 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005880838 -0.015718315 0.002738013 2 1 0.000300525 -0.006239156 0.003890024 3 1 0.000132401 -0.008090930 -0.000404321 4 6 -0.022555940 -0.013592977 -0.015316345 5 1 0.010757718 0.017748610 -0.002964283 6 1 -0.003682811 0.015870042 0.009987585 7 1 -0.003276784 -0.002343799 0.011974073 8 6 0.024546670 0.026341321 -0.000343202 9 6 0.026210599 0.023148105 -0.005868413 10 1 -0.011152250 0.004308632 0.010053920 11 6 0.009353989 -0.036371355 -0.022796719 12 1 -0.002441766 0.029398171 -0.019894427 13 1 -0.008096820 0.000810788 0.030490625 14 6 -0.042396800 -0.038695786 -0.022638869 15 1 0.040435928 -0.006074313 -0.000581625 16 1 -0.012253821 0.009500963 0.021673963 ------------------------------------------------------------------- Cartesian Forces: Max 0.042396800 RMS 0.017958868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027687508 RMS 0.008939455 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.10565 -0.00198 -0.00126 0.00380 0.00440 Eigenvalues --- 0.00967 0.01069 0.01156 0.01338 0.01633 Eigenvalues --- 0.01738 0.02141 0.02797 0.03229 0.03338 Eigenvalues --- 0.04052 0.04761 0.05015 0.05626 0.05952 Eigenvalues --- 0.06442 0.06780 0.07593 0.07837 0.08598 Eigenvalues --- 0.10421 0.10816 0.13807 0.28116 0.29532 Eigenvalues --- 0.31939 0.33810 0.35180 0.35726 0.37075 Eigenvalues --- 0.39127 0.40239 0.40716 0.41209 0.42577 Eigenvalues --- 0.64711 0.748461000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 0.00037 -0.12959 0.61842 0.01782 R6 R7 R8 R9 R10 1 0.00721 0.01299 0.41834 0.06718 0.07275 R11 R12 R13 R14 R15 1 0.00635 0.07344 -0.08759 0.00642 -0.07117 R16 R17 R18 R19 A1 1 -0.01579 0.00933 -0.00813 0.00996 -0.02069 A2 A3 A4 A5 A6 1 0.03533 0.01847 -0.01492 0.05173 0.02451 A7 A8 A9 A10 A11 1 0.03084 -0.18899 -0.14437 0.02767 0.03972 A12 A13 A14 A15 A16 1 0.15582 -0.08821 -0.02722 0.01675 0.00932 A17 A18 A19 A20 A21 1 -0.02260 0.00632 0.01585 0.05438 -0.02569 A22 A23 A24 A25 A26 1 0.19425 -0.02043 0.02585 -0.02462 -0.08517 A27 A28 A29 A30 A31 1 0.00886 -0.03880 -0.07584 -0.05220 0.05251 A32 A33 A34 A35 A36 1 -0.03813 -0.08516 0.05192 0.06182 0.00921 A37 D1 D2 D3 D4 1 0.03239 0.17644 -0.00368 0.07988 0.01779 D5 D6 D7 D8 D9 1 -0.16232 -0.07876 0.09223 -0.08788 -0.00432 D10 D11 D12 D13 D14 1 0.06008 -0.12004 -0.03648 0.01638 0.01499 D15 D16 D17 D18 D19 1 0.00529 0.00391 0.01076 0.00938 0.00334 D20 D21 D22 D23 D24 1 0.00591 0.00259 0.01989 0.00065 0.07286 D25 D26 D27 D28 D29 1 0.05362 0.02671 0.20800 0.03139 -0.02718 D30 D31 D32 D33 D34 1 0.15411 -0.02250 -0.00995 -0.03414 0.03694 D35 D36 D37 D38 D39 1 -0.10152 -0.00783 -0.02975 -0.05394 0.01714 D40 D41 1 -0.12131 -0.02763 RFO step: Lambda0=1.062432055D-03 Lambda=-5.82742960D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.03052912 RMS(Int)= 0.00082610 Iteration 2 RMS(Cart)= 0.00074288 RMS(Int)= 0.00040061 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00040061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06564 0.00431 0.00000 0.00340 0.00340 2.06903 R2 2.07516 0.00067 0.00000 0.00024 0.00024 2.07540 R3 2.56684 0.01718 0.00000 0.00216 0.00210 2.56894 R4 4.27594 -0.01872 0.00000 -0.02203 -0.02178 4.25416 R5 4.58260 -0.00527 0.00000 -0.03020 -0.03064 4.55196 R6 2.05946 0.00734 0.00000 0.00590 0.00626 2.06572 R7 2.05454 0.00579 0.00000 0.00560 0.00556 2.06010 R8 4.20749 -0.01068 0.00000 -0.00338 -0.00399 4.20351 R9 3.92489 0.01060 0.00000 0.06194 0.06209 3.98698 R10 4.03027 0.00506 0.00000 0.03238 0.03269 4.06296 R11 2.06369 0.00706 0.00000 0.00809 0.00809 2.07178 R12 2.60779 0.00225 0.00000 0.01019 0.01023 2.61802 R13 2.67317 -0.02769 0.00000 -0.02263 -0.02242 2.65075 R14 2.06517 0.00750 0.00000 0.00882 0.00882 2.07399 R15 2.69131 -0.02574 0.00000 -0.02284 -0.02299 2.66832 R16 2.06906 0.01151 0.00000 0.00753 0.00795 2.07701 R17 2.07161 0.01204 0.00000 0.00441 0.00441 2.07601 R18 2.06453 0.01212 0.00000 0.00543 0.00543 2.06996 R19 2.08003 0.01297 0.00000 0.00710 0.00710 2.08713 A1 2.01929 -0.00084 0.00000 -0.00157 -0.00218 2.01711 A2 2.08959 -0.00122 0.00000 0.00553 0.00577 2.09536 A3 1.67498 -0.00724 0.00000 -0.02613 -0.02618 1.64880 A4 2.03258 0.00040 0.00000 -0.00875 -0.00902 2.02356 A5 2.08773 0.00299 0.00000 0.00315 0.00337 2.09110 A6 1.76317 -0.00702 0.00000 -0.03268 -0.03293 1.73025 A7 1.33730 -0.00643 0.00000 -0.02584 -0.02552 1.31179 A8 1.66511 0.01159 0.00000 0.04119 0.04107 1.70618 A9 1.71191 0.00394 0.00000 0.01498 0.01474 1.72665 A10 2.11258 0.00103 0.00000 -0.00095 -0.00100 2.11158 A11 2.10284 0.00061 0.00000 0.00494 0.00483 2.10766 A12 2.20640 -0.01270 0.00000 -0.03020 -0.03015 2.17626 A13 2.05921 -0.00056 0.00000 0.00028 -0.00010 2.05910 A14 2.06397 -0.00139 0.00000 -0.00810 -0.00811 2.05586 A15 2.07442 -0.00601 0.00000 -0.00327 -0.00325 2.07118 A16 2.14452 0.00743 0.00000 0.01121 0.01118 2.15570 A17 2.06296 -0.00215 0.00000 -0.00974 -0.00955 2.05341 A18 2.15632 0.00800 0.00000 0.01763 0.01722 2.17355 A19 2.06361 -0.00587 0.00000 -0.00814 -0.00798 2.05564 A20 2.20805 -0.01229 0.00000 -0.04677 -0.04731 2.16075 A21 1.84582 -0.00086 0.00000 -0.00691 -0.00746 1.83836 A22 2.05665 -0.00926 0.00000 0.00135 0.00054 2.05719 A23 2.07601 0.00538 0.00000 0.01738 0.01577 2.09177 A24 1.63262 0.02167 0.00000 0.07133 0.07052 1.70314 A25 1.98387 -0.00581 0.00000 -0.01793 -0.01799 1.96588 A26 1.79469 -0.00742 0.00000 -0.04719 -0.04729 1.74740 A27 1.92822 -0.00148 0.00000 -0.01014 -0.01051 1.91771 A28 0.91808 0.00108 0.00000 -0.00867 -0.00868 0.90939 A29 2.34966 -0.00036 0.00000 -0.00473 -0.00547 2.34419 A30 1.29803 -0.00810 0.00000 -0.04087 -0.04014 1.25789 A31 1.85107 -0.00151 0.00000 -0.01187 -0.01169 1.83938 A32 1.89039 -0.00290 0.00000 -0.01052 -0.01084 1.87955 A33 2.18679 -0.00437 0.00000 -0.03836 -0.03889 2.14790 A34 1.56626 -0.00793 0.00000 -0.02102 -0.02103 1.54523 A35 2.07965 0.00043 0.00000 0.01553 0.01436 2.09400 A36 2.01293 -0.00209 0.00000 0.00109 0.00063 2.01357 A37 1.62547 0.01984 0.00000 0.06712 0.06648 1.69195 D1 2.98290 -0.00375 0.00000 -0.00964 -0.00959 2.97331 D2 -0.30174 0.00520 0.00000 0.02592 0.02581 -0.27594 D3 -1.83297 0.00282 0.00000 0.01615 0.01602 -1.81695 D4 0.29476 -0.00586 0.00000 -0.02677 -0.02669 0.26807 D5 -2.98988 0.00309 0.00000 0.00879 0.00871 -2.98118 D6 1.76208 0.00071 0.00000 -0.00098 -0.00108 1.76100 D7 -1.55430 -0.00553 0.00000 -0.01451 -0.01427 -1.56857 D8 1.44424 0.00342 0.00000 0.02106 0.02112 1.46537 D9 -0.08698 0.00104 0.00000 0.01128 0.01134 -0.07565 D10 -1.08685 -0.00074 0.00000 -0.00541 -0.00556 -1.09241 D11 1.91170 0.00821 0.00000 0.03016 0.02984 1.94153 D12 0.38047 0.00583 0.00000 0.02038 0.02005 0.40052 D13 1.68935 -0.00213 0.00000 -0.02091 -0.02109 1.66826 D14 -0.86883 0.00842 0.00000 0.03205 0.03128 -0.83755 D15 -2.53993 -0.00653 0.00000 -0.03693 -0.03621 -2.57614 D16 1.18508 0.00402 0.00000 0.01604 0.01616 1.20124 D17 -0.41739 -0.00170 0.00000 -0.02937 -0.02925 -0.44664 D18 -2.97557 0.00885 0.00000 0.02359 0.02312 -2.95245 D19 0.50881 -0.00010 0.00000 0.00782 0.00794 0.51675 D20 -1.76344 0.00892 0.00000 0.03607 0.03511 -1.72833 D21 2.80357 -0.00954 0.00000 -0.01581 -0.01583 2.78774 D22 -0.01649 -0.00251 0.00000 -0.01126 -0.01167 -0.02817 D23 3.09862 -0.00346 0.00000 -0.02272 -0.02316 3.07546 D24 -3.13254 -0.00382 0.00000 -0.00380 -0.00435 -3.13690 D25 -0.01743 -0.00477 0.00000 -0.01526 -0.01583 -0.03326 D26 -2.55560 0.00495 0.00000 0.04494 0.04475 -2.51086 D27 1.88700 0.01722 0.00000 0.08896 0.08892 1.97592 D28 -0.06487 -0.00967 0.00000 -0.02497 -0.02559 -0.09045 D29 0.56030 0.00634 0.00000 0.03737 0.03730 0.59760 D30 -1.28028 0.01860 0.00000 0.08140 0.08148 -1.19881 D31 3.05104 -0.00829 0.00000 -0.03254 -0.03304 3.01800 D32 -0.45517 -0.00310 0.00000 -0.02108 -0.02130 -0.47647 D33 -0.02333 -0.00627 0.00000 -0.04126 -0.04138 -0.06471 D34 -0.98489 -0.00510 0.00000 -0.01993 -0.02002 -1.00491 D35 1.66492 -0.01870 0.00000 -0.09177 -0.09228 1.57264 D36 -2.70765 0.00664 0.00000 0.00997 0.01010 -2.69755 D37 2.65994 -0.00400 0.00000 -0.03256 -0.03282 2.62712 D38 3.09178 -0.00716 0.00000 -0.05274 -0.05290 3.03888 D39 2.13021 -0.00600 0.00000 -0.03142 -0.03154 2.09867 D40 -1.50316 -0.01960 0.00000 -0.10325 -0.10379 -1.60695 D41 0.40745 0.00574 0.00000 -0.00151 -0.00141 0.40604 Item Value Threshold Converged? Maximum Force 0.027688 0.000450 NO RMS Force 0.008939 0.000300 NO Maximum Displacement 0.122288 0.001800 NO RMS Displacement 0.030557 0.001200 NO Predicted change in Energy=-1.984208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061026 -0.027741 -0.013418 2 1 0 -0.093121 -0.136801 1.075549 3 1 0 0.936967 -0.093088 -0.467181 4 6 0 -1.055749 0.635075 -0.660906 5 1 0 -0.965716 0.889633 -1.720166 6 1 0 -2.004894 0.838774 -0.164847 7 1 0 -2.502511 -3.406640 -0.283031 8 6 0 -2.116779 -2.455486 -0.668360 9 6 0 -2.997920 -1.627615 -1.344783 10 1 0 -4.027515 -1.982429 -1.481050 11 6 0 -0.776749 -2.122915 -0.420725 12 1 0 -0.091725 -2.077031 -1.279021 13 1 0 -0.162424 -2.769533 0.220655 14 6 0 -2.674918 -0.342228 -1.831855 15 1 0 -2.276830 -0.225163 -2.845596 16 1 0 -3.528352 0.349995 -1.942827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094886 0.000000 3 H 1.098254 1.855535 0.000000 4 C 1.359425 2.130193 2.130415 0.000000 5 H 2.138463 3.103387 2.481111 1.093132 0.000000 6 H 2.133635 2.478952 3.100697 1.090158 1.871228 7 H 4.177379 4.282843 4.779493 4.309451 4.783833 8 C 3.247924 3.537331 3.866104 3.267630 3.690672 9 C 3.599649 4.064282 4.313733 3.059327 3.256885 10 H 4.659160 5.042023 5.407737 4.044175 4.204822 11 C 2.251202 2.578921 2.656911 2.782452 3.286290 12 H 2.408792 3.050982 2.377671 2.943965 3.124030 13 H 2.753633 2.768921 2.974078 3.628572 4.219189 14 C 3.199694 3.893697 3.869124 2.224399 2.109817 15 H 3.601388 4.489073 4.000349 2.646492 2.056304 16 H 3.985931 4.598736 4.723656 2.799706 2.628286 6 7 8 9 10 6 H 0.000000 7 H 4.276112 0.000000 8 C 3.334395 1.096341 0.000000 9 C 2.908853 2.130183 1.385398 0.000000 10 H 3.712489 2.406089 2.129591 1.097510 0.000000 11 C 3.216429 2.155265 1.402714 2.456177 3.422208 12 H 3.661082 2.927755 2.148716 2.941474 3.942107 13 H 4.069790 2.477017 2.169902 3.434328 4.295842 14 C 2.150027 3.437907 2.476106 1.412016 2.154725 15 H 2.896952 4.091390 3.120948 2.176989 2.831054 16 H 2.391870 4.233153 3.389325 2.133062 2.429528 11 12 13 14 15 11 C 0.000000 12 H 1.099106 0.000000 13 H 1.098580 1.653355 0.000000 14 C 2.960605 3.160389 4.051818 0.000000 15 H 3.425158 3.264699 4.510702 1.095377 0.000000 16 H 4.000425 4.259284 5.073616 1.104462 1.646847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.949986 0.221642 -0.130057 2 1 0 2.212468 0.735294 -1.060669 3 1 0 2.531324 0.515870 0.754047 4 6 0 1.353622 -0.999300 -0.171126 5 1 0 1.226380 -1.594283 0.737027 6 1 0 0.900599 -1.367857 -1.091659 7 1 0 -1.894227 1.813992 -0.500120 8 6 0 -1.190036 1.051701 -0.146579 9 6 0 -1.616418 -0.266411 -0.136218 10 1 0 -2.645718 -0.471329 -0.457275 11 6 0 0.099734 1.451468 0.233271 12 1 0 0.374775 1.359486 1.293425 13 1 0 0.412403 2.495151 0.092411 14 6 0 -0.805598 -1.367269 0.216587 15 1 0 -0.759755 -1.701543 1.258705 16 1 0 -1.105996 -2.335762 -0.221156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6331742 3.1576990 2.0202697 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 121.0023796978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.702D+00 DiagD=T ESCF= 10.990251 Diff= 0.665D+01 RMSDP= 0.243D+00. It= 2 PL= 0.512D-01 DiagD=T ESCF= 5.660201 Diff=-0.533D+01 RMSDP= 0.604D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 5.285567 Diff=-0.375D+00 RMSDP= 0.283D-02. It= 4 PL= 0.234D-02 DiagD=F ESCF= 5.230121 Diff=-0.554D-01 RMSDP= 0.519D-03. It= 5 PL= 0.113D-02 DiagD=F ESCF= 5.244294 Diff= 0.142D-01 RMSDP= 0.364D-03. It= 6 PL= 0.583D-03 DiagD=F ESCF= 5.243637 Diff=-0.656D-03 RMSDP= 0.591D-03. It= 7 PL= 0.235D-03 DiagD=F ESCF= 5.242478 Diff=-0.116D-02 RMSDP= 0.147D-03. It= 8 PL= 0.155D-03 DiagD=F ESCF= 5.242885 Diff= 0.407D-03 RMSDP= 0.117D-03. 3-point extrapolation. It= 9 PL= 0.113D-03 DiagD=F ESCF= 5.242822 Diff=-0.630D-04 RMSDP= 0.377D-03. It= 10 PL= 0.500D-03 DiagD=F ESCF= 5.242804 Diff=-0.181D-04 RMSDP= 0.127D-03. It= 11 PL= 0.125D-03 DiagD=F ESCF= 5.242843 Diff= 0.390D-04 RMSDP= 0.101D-03. It= 12 PL= 0.901D-04 DiagD=F ESCF= 5.242796 Diff=-0.474D-04 RMSDP= 0.361D-03. It= 13 PL= 0.195D-04 DiagD=F ESCF= 5.242454 Diff=-0.342D-03 RMSDP= 0.691D-05. It= 14 PL= 0.164D-04 DiagD=F ESCF= 5.242715 Diff= 0.261D-03 RMSDP= 0.515D-05. It= 15 PL= 0.123D-04 DiagD=F ESCF= 5.242715 Diff=-0.124D-06 RMSDP= 0.138D-04. It= 16 PL= 0.223D-05 DiagD=F ESCF= 5.242714 Diff=-0.536D-06 RMSDP= 0.122D-05. It= 17 PL= 0.153D-05 DiagD=F ESCF= 5.242715 Diff= 0.345D-06 RMSDP= 0.932D-06. 3-point extrapolation. It= 18 PL= 0.114D-05 DiagD=F ESCF= 5.242715 Diff=-0.401D-08 RMSDP= 0.256D-05. It= 19 PL= 0.449D-05 DiagD=F ESCF= 5.242715 Diff=-0.160D-08 RMSDP= 0.104D-05. It= 20 PL= 0.125D-05 DiagD=F ESCF= 5.242715 Diff= 0.331D-08 RMSDP= 0.825D-06. It= 21 PL= 0.932D-06 DiagD=F ESCF= 5.242715 Diff=-0.313D-08 RMSDP= 0.272D-05. It= 22 PL= 0.126D-06 DiagD=F ESCF= 5.242715 Diff=-0.198D-07 RMSDP= 0.988D-07. Energy= 0.192669985830 NIter= 23. Dipole moment= 0.002596 0.041856 0.165606 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006115846 -0.011489712 0.002711792 2 1 -0.000042914 -0.005416756 0.002407432 3 1 -0.000117194 -0.006949829 -0.000462763 4 6 -0.018763880 -0.012820876 -0.013275158 5 1 0.009863225 0.016072197 0.000065050 6 1 -0.001365640 0.014365131 0.008666537 7 1 -0.003009910 0.000194755 0.010876681 8 6 0.018524532 0.019564918 -0.001244900 9 6 0.020747991 0.016661026 -0.005023613 10 1 -0.008518455 0.004841957 0.011198296 11 6 0.011764186 -0.032599498 -0.022888714 12 1 -0.003366560 0.025862895 -0.012681160 13 1 -0.007880658 0.002544562 0.023369594 14 6 -0.038886570 -0.033465496 -0.025152961 15 1 0.034788395 -0.003897900 0.004529830 16 1 -0.007620703 0.006532628 0.016904056 ------------------------------------------------------------------- Cartesian Forces: Max 0.038886570 RMS 0.015464783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021010517 RMS 0.007244602 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.10475 -0.00155 -0.00037 0.00381 0.00474 Eigenvalues --- 0.00983 0.01097 0.01163 0.01368 0.01660 Eigenvalues --- 0.01770 0.02154 0.02815 0.03212 0.03322 Eigenvalues --- 0.04036 0.04763 0.05044 0.05631 0.05949 Eigenvalues --- 0.06423 0.06757 0.07556 0.07811 0.08509 Eigenvalues --- 0.10407 0.10796 0.13780 0.28050 0.29206 Eigenvalues --- 0.31914 0.33782 0.35136 0.35724 0.37074 Eigenvalues --- 0.39126 0.40240 0.40725 0.41215 0.42590 Eigenvalues --- 0.64638 0.748701000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00009 0.00036 -0.13018 0.61987 0.02220 R6 R7 R8 R9 R10 1 0.00486 0.01170 0.42337 0.05961 0.06966 R11 R12 R13 R14 R15 1 0.00609 0.07345 -0.08992 0.00612 -0.07294 R16 R17 R18 R19 A1 1 -0.01548 0.00954 -0.00785 0.00991 -0.02057 A2 A3 A4 A5 A6 1 0.03194 0.02217 -0.01521 0.05156 0.02862 A7 A8 A9 A10 A11 1 0.03196 -0.19457 -0.14145 0.02919 0.04003 A12 A13 A14 A15 A16 1 0.15690 -0.08523 -0.02788 0.01542 0.01106 A17 A18 A19 A20 A21 1 -0.02342 0.00765 0.01525 0.06031 -0.02624 A22 A23 A24 A25 A26 1 0.18871 -0.02220 0.01210 -0.02566 -0.07869 A27 A28 A29 A30 A31 1 0.01100 -0.03688 -0.07382 -0.05017 0.05085 A32 A33 A34 A35 A36 1 -0.03648 -0.08395 0.05109 0.05603 0.00861 A37 D1 D2 D3 D4 1 0.02593 0.17769 -0.00511 0.07931 0.01925 D5 D6 D7 D8 D9 1 -0.16355 -0.07912 0.09263 -0.09017 -0.00575 D10 D11 D12 D13 D14 1 0.05855 -0.12425 -0.03983 0.01824 0.01546 D15 D16 D17 D18 D19 1 0.00682 0.00405 0.01476 0.01198 0.00085 D20 D21 D22 D23 D24 1 0.00012 0.00078 0.02238 0.00606 0.07283 D25 D26 D27 D28 D29 1 0.05651 0.02321 0.20599 0.03139 -0.02843 D30 D31 D32 D33 D34 1 0.15435 -0.02025 -0.00862 -0.02921 0.03579 D35 D36 D37 D38 D39 1 -0.09691 -0.00840 -0.02572 -0.04632 0.01868 D40 D41 1 -0.11401 -0.02550 RFO step: Lambda0=7.302799614D-04 Lambda=-4.83245788D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.03059082 RMS(Int)= 0.00081266 Iteration 2 RMS(Cart)= 0.00075584 RMS(Int)= 0.00039510 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00039510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06903 0.00294 0.00000 0.00231 0.00231 2.07134 R2 2.07540 0.00050 0.00000 0.00044 0.00044 2.07584 R3 2.56894 0.01173 0.00000 0.00083 0.00079 2.56973 R4 4.25416 -0.01479 0.00000 -0.01901 -0.01891 4.23525 R5 4.55196 -0.00532 0.00000 -0.02907 -0.02929 4.52267 R6 2.06572 0.00491 0.00000 0.00387 0.00420 2.06992 R7 2.06010 0.00388 0.00000 0.00378 0.00374 2.06384 R8 4.20351 -0.00877 0.00000 -0.00465 -0.00523 4.19828 R9 3.98698 0.01008 0.00000 0.06535 0.06548 4.05246 R10 4.06296 0.00504 0.00000 0.03613 0.03643 4.09939 R11 2.07178 0.00471 0.00000 0.00605 0.00605 2.07783 R12 2.61802 0.00050 0.00000 0.00822 0.00823 2.62625 R13 2.65075 -0.02101 0.00000 -0.02420 -0.02401 2.62674 R14 2.07399 0.00504 0.00000 0.00668 0.00668 2.08068 R15 2.66832 -0.01978 0.00000 -0.02488 -0.02504 2.64328 R16 2.07701 0.00770 0.00000 0.00386 0.00415 2.08116 R17 2.07601 0.00774 0.00000 0.00185 0.00185 2.07787 R18 2.06996 0.00803 0.00000 0.00311 0.00311 2.07307 R19 2.08713 0.00828 0.00000 0.00320 0.00320 2.09033 A1 2.01711 -0.00077 0.00000 -0.00158 -0.00210 2.01501 A2 2.09536 -0.00058 0.00000 0.00609 0.00628 2.10164 A3 1.64880 -0.00592 0.00000 -0.02355 -0.02357 1.62523 A4 2.02356 -0.00013 0.00000 -0.00931 -0.00955 2.01401 A5 2.09110 0.00215 0.00000 0.00168 0.00190 2.09301 A6 1.73025 -0.00639 0.00000 -0.03197 -0.03210 1.69815 A7 1.31179 -0.00528 0.00000 -0.02450 -0.02426 1.28753 A8 1.70618 0.00983 0.00000 0.03883 0.03865 1.74483 A9 1.72665 0.00334 0.00000 0.01499 0.01482 1.74147 A10 2.11158 0.00052 0.00000 -0.00186 -0.00193 2.10965 A11 2.10766 0.00048 0.00000 0.00448 0.00435 2.11201 A12 2.17626 -0.01051 0.00000 -0.03086 -0.03087 2.14539 A13 2.05910 -0.00028 0.00000 0.00083 0.00041 2.05951 A14 2.05586 -0.00139 0.00000 -0.00812 -0.00808 2.04778 A15 2.07118 -0.00436 0.00000 -0.00170 -0.00163 2.06955 A16 2.15570 0.00578 0.00000 0.00960 0.00947 2.16517 A17 2.05341 -0.00192 0.00000 -0.00921 -0.00896 2.04445 A18 2.17355 0.00625 0.00000 0.01462 0.01410 2.18764 A19 2.05564 -0.00436 0.00000 -0.00577 -0.00556 2.05008 A20 2.16075 -0.01087 0.00000 -0.04641 -0.04687 2.11388 A21 1.83836 -0.00115 0.00000 -0.00967 -0.01029 1.82807 A22 2.05719 -0.00674 0.00000 0.00716 0.00650 2.06369 A23 2.09177 0.00399 0.00000 0.01332 0.01148 2.10326 A24 1.70314 0.01733 0.00000 0.06158 0.06072 1.76386 A25 1.96588 -0.00457 0.00000 -0.01600 -0.01602 1.94985 A26 1.74740 -0.00706 0.00000 -0.04675 -0.04685 1.70055 A27 1.91771 -0.00194 0.00000 -0.01351 -0.01382 1.90388 A28 0.90939 0.00019 0.00000 -0.01013 -0.01012 0.89927 A29 2.34419 -0.00063 0.00000 -0.00395 -0.00472 2.33947 A30 1.25789 -0.00674 0.00000 -0.03788 -0.03720 1.22069 A31 1.83938 -0.00184 0.00000 -0.01761 -0.01736 1.82202 A32 1.87955 -0.00228 0.00000 -0.00995 -0.01027 1.86928 A33 2.14790 -0.00477 0.00000 -0.03918 -0.03963 2.10827 A34 1.54523 -0.00658 0.00000 -0.02071 -0.02070 1.52453 A35 2.09400 0.00028 0.00000 0.01297 0.01185 2.10586 A36 2.01357 -0.00132 0.00000 0.00498 0.00454 2.01811 A37 1.69195 0.01606 0.00000 0.05945 0.05867 1.75061 D1 2.97331 -0.00328 0.00000 -0.01151 -0.01147 2.96184 D2 -0.27594 0.00467 0.00000 0.02686 0.02673 -0.24920 D3 -1.81695 0.00241 0.00000 0.01533 0.01523 -1.80172 D4 0.26807 -0.00516 0.00000 -0.02719 -0.02713 0.24094 D5 -2.98118 0.00279 0.00000 0.01118 0.01108 -2.97010 D6 1.76100 0.00052 0.00000 -0.00035 -0.00042 1.76057 D7 -1.56857 -0.00439 0.00000 -0.01413 -0.01392 -1.58250 D8 1.46537 0.00355 0.00000 0.02424 0.02428 1.48965 D9 -0.07565 0.00129 0.00000 0.01271 0.01278 -0.06287 D10 -1.09241 -0.00100 0.00000 -0.00728 -0.00738 -1.09979 D11 1.94153 0.00695 0.00000 0.03109 0.03082 1.97236 D12 0.40052 0.00468 0.00000 0.01956 0.01932 0.41984 D13 1.66826 -0.00258 0.00000 -0.02592 -0.02599 1.64227 D14 -0.83755 0.00673 0.00000 0.02783 0.02709 -0.81045 D15 -2.57614 -0.00575 0.00000 -0.03812 -0.03740 -2.61354 D16 1.20124 0.00356 0.00000 0.01564 0.01568 1.21692 D17 -0.44664 -0.00247 0.00000 -0.03404 -0.03386 -0.48050 D18 -2.95245 0.00684 0.00000 0.01971 0.01923 -2.93322 D19 0.51675 0.00021 0.00000 0.01036 0.01045 0.52719 D20 -1.72833 0.00721 0.00000 0.03514 0.03435 -1.69398 D21 2.78774 -0.00701 0.00000 -0.00754 -0.00758 2.78016 D22 -0.02817 -0.00252 0.00000 -0.01235 -0.01273 -0.04089 D23 3.07546 -0.00363 0.00000 -0.02405 -0.02445 3.05101 D24 -3.13690 -0.00331 0.00000 -0.00458 -0.00508 3.14121 D25 -0.03326 -0.00442 0.00000 -0.01628 -0.01680 -0.05007 D26 -2.51086 0.00543 0.00000 0.04974 0.04942 -2.46144 D27 1.97592 0.01483 0.00000 0.08601 0.08613 2.06205 D28 -0.09045 -0.00796 0.00000 -0.02335 -0.02391 -0.11436 D29 0.59760 0.00628 0.00000 0.04180 0.04156 0.63916 D30 -1.19881 0.01568 0.00000 0.07807 0.07828 -1.12053 D31 3.01800 -0.00711 0.00000 -0.03129 -0.03176 2.98624 D32 -0.47647 -0.00326 0.00000 -0.02485 -0.02507 -0.50154 D33 -0.06471 -0.00629 0.00000 -0.04594 -0.04604 -0.11075 D34 -1.00491 -0.00454 0.00000 -0.02297 -0.02305 -1.02796 D35 1.57264 -0.01679 0.00000 -0.09357 -0.09404 1.47860 D36 -2.69755 0.00483 0.00000 0.00451 0.00472 -2.69283 D37 2.62712 -0.00432 0.00000 -0.03663 -0.03690 2.59022 D38 3.03888 -0.00736 0.00000 -0.05772 -0.05787 2.98101 D39 2.09867 -0.00561 0.00000 -0.03476 -0.03487 2.06380 D40 -1.60695 -0.01785 0.00000 -0.10535 -0.10587 -1.71283 D41 0.40604 0.00377 0.00000 -0.00728 -0.00711 0.39893 Item Value Threshold Converged? Maximum Force 0.021011 0.000450 NO RMS Force 0.007245 0.000300 NO Maximum Displacement 0.121850 0.001800 NO RMS Displacement 0.030644 0.001200 NO Predicted change in Energy=-1.663920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094767 -0.047295 -0.022431 2 1 0 -0.136530 -0.188595 1.063727 3 1 0 0.905318 -0.123960 -0.470350 4 6 0 -1.074769 0.642427 -0.665125 5 1 0 -0.961561 0.933070 -1.715129 6 1 0 -2.022348 0.866317 -0.170426 7 1 0 -2.500547 -3.380412 -0.241000 8 6 0 -2.096985 -2.447262 -0.659757 9 6 0 -2.981815 -1.616724 -1.337029 10 1 0 -4.019778 -1.968473 -1.442897 11 6 0 -0.757170 -2.146447 -0.444035 12 1 0 -0.095288 -2.058413 -1.319835 13 1 0 -0.144719 -2.772033 0.221230 14 6 0 -2.675264 -0.349643 -1.844050 15 1 0 -2.212350 -0.239676 -2.832521 16 1 0 -3.530686 0.343926 -1.947933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096107 0.000000 3 H 1.098489 1.855537 0.000000 4 C 1.359844 2.135373 2.132143 0.000000 5 H 2.139550 3.108190 2.480327 1.095353 0.000000 6 H 2.138261 2.488430 3.105130 1.092135 1.875055 7 H 4.116458 4.180741 4.717733 4.289052 4.811202 8 C 3.189812 3.451863 3.800977 3.254402 3.718822 9 C 3.539255 3.987334 4.253150 3.031839 3.275032 10 H 4.595037 4.952853 5.348332 4.011834 4.224423 11 C 2.241197 2.547886 2.618208 2.815594 3.337795 12 H 2.393293 3.029735 2.337723 2.946620 3.139372 13 H 2.736067 2.717356 2.931407 3.648171 4.259636 14 C 3.173118 3.863454 3.841686 2.221633 2.144470 15 H 3.523886 4.415019 3.913195 2.601885 2.046551 16 H 3.958049 4.568805 4.698968 2.786796 2.646071 6 7 8 9 10 6 H 0.000000 7 H 4.274151 0.000000 8 C 3.350346 1.099541 0.000000 9 C 2.906378 2.131548 1.389753 0.000000 10 H 3.693906 2.397122 2.130653 1.101046 0.000000 11 C 3.279067 2.145521 1.390011 2.455014 3.416726 12 H 3.686292 2.949040 2.143291 2.920175 3.927449 13 H 4.112964 2.476633 2.166323 3.436862 4.293147 14 C 2.169303 3.433054 2.477289 1.398763 2.142254 15 H 2.888956 4.082067 3.099620 2.173669 2.861222 16 H 2.389039 4.224394 3.391994 2.125703 2.416912 11 12 13 14 15 11 C 0.000000 12 H 1.101301 0.000000 13 H 1.099559 1.698993 0.000000 14 C 2.977857 3.138626 4.066572 0.000000 15 H 3.384995 3.174583 4.473625 1.097022 0.000000 16 H 4.019460 4.238833 5.087164 1.106154 1.691477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.910535 0.236239 -0.140740 2 1 0 2.141256 0.768357 -1.070830 3 1 0 2.486353 0.552798 0.739546 4 6 0 1.353803 -1.003886 -0.177024 5 1 0 1.273572 -1.610792 0.731286 6 1 0 0.916221 -1.397489 -1.097001 7 1 0 -1.879575 1.789121 -0.551649 8 6 0 -1.175228 1.044188 -0.154203 9 6 0 -1.590578 -0.281954 -0.138580 10 1 0 -2.613022 -0.492175 -0.488893 11 6 0 0.082549 1.470811 0.255822 12 1 0 0.359609 1.335700 1.313105 13 1 0 0.403248 2.508539 0.084642 14 6 0 -0.798371 -1.373663 0.231713 15 1 0 -0.695738 -1.658210 1.286206 16 1 0 -1.088182 -2.346257 -0.208342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5677332 3.2319348 2.0458617 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 121.2873460171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.700D+00 DiagD=T ESCF= 10.533678 Diff= 0.620D+01 RMSDP= 0.243D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 5.205332 Diff=-0.533D+01 RMSDP= 0.602D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 4.833196 Diff=-0.372D+00 RMSDP= 0.280D-02. It= 4 PL= 0.210D-02 DiagD=F ESCF= 4.778865 Diff=-0.543D-01 RMSDP= 0.533D-03. It= 5 PL= 0.997D-03 DiagD=F ESCF= 4.792418 Diff= 0.136D-01 RMSDP= 0.376D-03. It= 6 PL= 0.559D-03 DiagD=F ESCF= 4.791718 Diff=-0.699D-03 RMSDP= 0.607D-03. It= 7 PL= 0.231D-03 DiagD=F ESCF= 4.790492 Diff=-0.123D-02 RMSDP= 0.148D-03. It= 8 PL= 0.151D-03 DiagD=F ESCF= 4.790925 Diff= 0.433D-03 RMSDP= 0.116D-03. 3-point extrapolation. It= 9 PL= 0.108D-03 DiagD=F ESCF= 4.790862 Diff=-0.625D-04 RMSDP= 0.354D-03. It= 10 PL= 0.467D-03 DiagD=F ESCF= 4.790842 Diff=-0.200D-04 RMSDP= 0.128D-03. It= 11 PL= 0.121D-03 DiagD=F ESCF= 4.790884 Diff= 0.422D-04 RMSDP= 0.100D-03. It= 12 PL= 0.868D-04 DiagD=F ESCF= 4.790837 Diff=-0.469D-04 RMSDP= 0.337D-03. It= 13 PL= 0.169D-04 DiagD=F ESCF= 4.790535 Diff=-0.302D-03 RMSDP= 0.674D-05. It= 14 PL= 0.138D-04 DiagD=F ESCF= 4.790763 Diff= 0.227D-03 RMSDP= 0.478D-05. It= 15 PL= 0.973D-05 DiagD=F ESCF= 4.790762 Diff=-0.108D-06 RMSDP= 0.124D-04. It= 16 PL= 0.215D-05 DiagD=F ESCF= 4.790762 Diff=-0.435D-06 RMSDP= 0.107D-05. It= 17 PL= 0.137D-05 DiagD=F ESCF= 4.790762 Diff= 0.278D-06 RMSDP= 0.800D-06. 3-point extrapolation. It= 18 PL= 0.973D-06 DiagD=F ESCF= 4.790762 Diff=-0.297D-08 RMSDP= 0.203D-05. It= 19 PL= 0.368D-05 DiagD=F ESCF= 4.790762 Diff=-0.140D-08 RMSDP= 0.907D-06. It= 20 PL= 0.109D-05 DiagD=F ESCF= 4.790762 Diff= 0.284D-08 RMSDP= 0.712D-06. It= 21 PL= 0.788D-06 DiagD=F ESCF= 4.790762 Diff=-0.236D-08 RMSDP= 0.217D-05. It= 22 PL= 0.986D-07 DiagD=F ESCF= 4.790762 Diff=-0.128D-07 RMSDP= 0.921D-07. Energy= 0.176060720379 NIter= 23. Dipole moment= -0.001220 0.027557 0.158770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005502135 -0.006609561 0.002704613 2 1 -0.000387056 -0.004705028 0.001367218 3 1 -0.000242549 -0.005938613 -0.000441547 4 6 -0.014459365 -0.011699912 -0.010628873 5 1 0.008677595 0.014347989 0.002026543 6 1 0.000098245 0.012805527 0.007530840 7 1 -0.002754744 0.001901511 0.009953616 8 6 0.012052514 0.012541044 -0.001820062 9 6 0.014392011 0.010064747 -0.003761997 10 1 -0.006598547 0.005158282 0.011954157 11 6 0.014574580 -0.029073145 -0.021674828 12 1 -0.003412723 0.022672207 -0.007666465 13 1 -0.006985042 0.003134344 0.017818789 14 6 -0.034637928 -0.027339685 -0.027848532 15 1 0.029816924 -0.001949135 0.007761699 16 1 -0.004631780 0.004689427 0.012724827 ------------------------------------------------------------------- Cartesian Forces: Max 0.034637928 RMS 0.013249929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016293849 RMS 0.005759219 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.10478 -0.00153 -0.00007 0.00381 0.00499 Eigenvalues --- 0.00981 0.01109 0.01164 0.01382 0.01656 Eigenvalues --- 0.01795 0.02123 0.02814 0.03176 0.03300 Eigenvalues --- 0.04017 0.04721 0.04989 0.05608 0.05801 Eigenvalues --- 0.06391 0.06725 0.07495 0.07759 0.08452 Eigenvalues --- 0.10394 0.10773 0.13744 0.27980 0.29387 Eigenvalues --- 0.31862 0.33737 0.35068 0.35722 0.37072 Eigenvalues --- 0.39125 0.40239 0.40714 0.41210 0.42582 Eigenvalues --- 0.64551 0.748651000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00004 0.00042 -0.13078 0.61617 0.02350 R6 R7 R8 R9 R10 1 0.00278 0.01048 0.42631 0.06068 0.07102 R11 R12 R13 R14 R15 1 0.00611 0.07439 -0.08819 0.00617 -0.07120 R16 R17 R18 R19 A1 1 -0.01521 0.00937 -0.00781 0.00971 -0.02050 A2 A3 A4 A5 A6 1 0.02978 0.02274 -0.01637 0.05106 0.02833 A7 A8 A9 A10 A11 1 0.02986 -0.19424 -0.13664 0.03071 0.04089 A12 A13 A14 A15 A16 1 0.15449 -0.08183 -0.02861 0.01438 0.01255 A17 A18 A19 A20 A21 1 -0.02459 0.00979 0.01418 0.06083 -0.02748 A22 A23 A24 A25 A26 1 0.18313 -0.02289 0.00602 -0.02812 -0.07832 A27 A28 A29 A30 A31 1 0.01216 -0.03626 -0.07135 -0.05302 0.04732 A32 A33 A34 A35 A36 1 -0.03538 -0.08715 0.04817 0.05183 0.00798 A37 D1 D2 D3 D4 1 0.02629 0.17676 -0.00297 0.08041 0.01728 D5 D6 D7 D8 D9 1 -0.16244 -0.07906 0.09069 -0.08903 -0.00565 D10 D11 D12 D13 D14 1 0.05590 -0.12383 -0.04045 0.01654 0.01913 D15 D16 D17 D18 D19 1 0.00307 0.00565 0.01387 0.01646 -0.00021 D20 D21 D22 D23 D24 1 -0.00092 -0.00162 0.02346 0.00842 0.07254 D25 D26 D27 D28 D29 1 0.05750 0.02655 0.21426 0.02973 -0.02403 D30 D31 D32 D33 D34 1 0.16369 -0.02085 -0.01041 -0.03010 0.03150 D35 D36 D37 D38 D39 1 -0.10353 -0.00934 -0.02649 -0.04618 0.01542 D40 D41 1 -0.11961 -0.02542 RFO step: Lambda0=1.795791740D-04 Lambda=-4.04864586D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.03198812 RMS(Int)= 0.00082781 Iteration 2 RMS(Cart)= 0.00080316 RMS(Int)= 0.00038725 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00038725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07134 0.00198 0.00000 0.00157 0.00157 2.07291 R2 2.07584 0.00037 0.00000 0.00062 0.00062 2.07646 R3 2.56973 0.00758 0.00000 0.00236 0.00239 2.57212 R4 4.23525 -0.01048 0.00000 -0.02877 -0.02862 4.20663 R5 4.52267 -0.00487 0.00000 -0.02589 -0.02609 4.49658 R6 2.06992 0.00320 0.00000 0.00251 0.00285 2.07277 R7 2.06384 0.00267 0.00000 0.00243 0.00243 2.06627 R8 4.19828 -0.00616 0.00000 -0.01199 -0.01259 4.18568 R9 4.05246 0.00942 0.00000 0.06690 0.06705 4.11951 R10 4.09939 0.00495 0.00000 0.03862 0.03889 4.13828 R11 2.07783 0.00319 0.00000 0.00393 0.00393 2.08176 R12 2.62625 0.00092 0.00000 0.00543 0.00538 2.63163 R13 2.62674 -0.01264 0.00000 -0.00774 -0.00757 2.61917 R14 2.08068 0.00342 0.00000 0.00443 0.00443 2.08511 R15 2.64328 -0.01202 0.00000 -0.01027 -0.01049 2.63279 R16 2.08116 0.00519 0.00000 0.00194 0.00220 2.08335 R17 2.07787 0.00511 0.00000 -0.00012 -0.00012 2.07775 R18 2.07307 0.00539 0.00000 0.00161 0.00161 2.07468 R19 2.09033 0.00533 0.00000 0.00006 0.00006 2.09039 A1 2.01501 -0.00068 0.00000 -0.00113 -0.00158 2.01343 A2 2.10164 -0.00010 0.00000 0.00579 0.00598 2.10762 A3 1.62523 -0.00489 0.00000 -0.02172 -0.02173 1.60350 A4 2.01401 -0.00054 0.00000 -0.00783 -0.00805 2.00596 A5 2.09301 0.00145 0.00000 -0.00068 -0.00046 2.09254 A6 1.69815 -0.00568 0.00000 -0.03165 -0.03177 1.66638 A7 1.28753 -0.00438 0.00000 -0.02279 -0.02254 1.26499 A8 1.74483 0.00832 0.00000 0.04105 0.04091 1.78574 A9 1.74147 0.00289 0.00000 0.01577 0.01557 1.75705 A10 2.10965 0.00022 0.00000 -0.00274 -0.00287 2.10678 A11 2.11201 0.00046 0.00000 0.00327 0.00310 2.11511 A12 2.14539 -0.00796 0.00000 -0.03272 -0.03279 2.11260 A13 2.05951 -0.00028 0.00000 0.00204 0.00152 2.06103 A14 2.04778 -0.00121 0.00000 -0.00495 -0.00487 2.04291 A15 2.06955 -0.00291 0.00000 -0.00169 -0.00156 2.06799 A16 2.16517 0.00413 0.00000 0.00642 0.00619 2.17136 A17 2.04445 -0.00152 0.00000 -0.00580 -0.00547 2.03898 A18 2.18764 0.00435 0.00000 0.00935 0.00868 2.19632 A19 2.05008 -0.00288 0.00000 -0.00400 -0.00372 2.04636 A20 2.11388 -0.00951 0.00000 -0.04704 -0.04757 2.06631 A21 1.82807 -0.00129 0.00000 -0.00999 -0.01064 1.81743 A22 2.06369 -0.00443 0.00000 0.00439 0.00392 2.06762 A23 2.10326 0.00273 0.00000 0.00829 0.00644 2.10970 A24 1.76386 0.01374 0.00000 0.05622 0.05560 1.81947 A25 1.94985 -0.00367 0.00000 -0.01385 -0.01385 1.93600 A26 1.70055 -0.00669 0.00000 -0.04454 -0.04471 1.65584 A27 1.90388 -0.00213 0.00000 -0.01560 -0.01588 1.88801 A28 0.89927 -0.00040 0.00000 -0.01067 -0.01066 0.88861 A29 2.33947 -0.00094 0.00000 -0.00184 -0.00270 2.33677 A30 1.22069 -0.00571 0.00000 -0.03330 -0.03261 1.18807 A31 1.82202 -0.00197 0.00000 -0.02239 -0.02207 1.79995 A32 1.86928 -0.00206 0.00000 -0.00985 -0.01026 1.85902 A33 2.10827 -0.00495 0.00000 -0.03689 -0.03734 2.07094 A34 1.52453 -0.00524 0.00000 -0.02015 -0.02006 1.50447 A35 2.10586 0.00035 0.00000 0.00832 0.00733 2.11319 A36 2.01811 -0.00070 0.00000 0.00659 0.00618 2.02428 A37 1.75061 0.01279 0.00000 0.05407 0.05327 1.80388 D1 2.96184 -0.00279 0.00000 -0.01715 -0.01712 2.94472 D2 -0.24920 0.00411 0.00000 0.02731 0.02716 -0.22204 D3 -1.80172 0.00206 0.00000 0.01252 0.01243 -1.78928 D4 0.24094 -0.00446 0.00000 -0.02771 -0.02764 0.21330 D5 -2.97010 0.00244 0.00000 0.01674 0.01664 -2.95346 D6 1.76057 0.00039 0.00000 0.00196 0.00191 1.76248 D7 -1.58250 -0.00344 0.00000 -0.01577 -0.01549 -1.59799 D8 1.48965 0.00346 0.00000 0.02869 0.02879 1.51844 D9 -0.06287 0.00141 0.00000 0.01390 0.01406 -0.04881 D10 -1.09979 -0.00106 0.00000 -0.01006 -0.01014 -1.10993 D11 1.97236 0.00584 0.00000 0.03440 0.03414 2.00650 D12 0.41984 0.00379 0.00000 0.01961 0.01941 0.43925 D13 1.64227 -0.00287 0.00000 -0.03123 -0.03125 1.61102 D14 -0.81045 0.00521 0.00000 0.02184 0.02112 -0.78934 D15 -2.61354 -0.00509 0.00000 -0.03997 -0.03928 -2.65283 D16 1.21692 0.00298 0.00000 0.01310 0.01309 1.23001 D17 -0.48050 -0.00303 0.00000 -0.03905 -0.03891 -0.51941 D18 -2.93322 0.00505 0.00000 0.01402 0.01345 -2.91977 D19 0.52719 0.00064 0.00000 0.01404 0.01419 0.54138 D20 -1.69398 0.00596 0.00000 0.03747 0.03692 -1.65705 D21 2.78016 -0.00480 0.00000 -0.00028 -0.00027 2.77989 D22 -0.04089 -0.00234 0.00000 -0.01289 -0.01325 -0.05414 D23 3.05101 -0.00357 0.00000 -0.02418 -0.02464 3.02637 D24 3.14121 -0.00259 0.00000 -0.00616 -0.00656 3.13466 D25 -0.05007 -0.00383 0.00000 -0.01746 -0.01794 -0.06801 D26 -2.46144 0.00552 0.00000 0.05257 0.05213 -2.40931 D27 2.06205 0.01323 0.00000 0.08128 0.08134 2.14339 D28 -0.11436 -0.00645 0.00000 -0.02072 -0.02113 -0.13550 D29 0.63916 0.00582 0.00000 0.04570 0.04528 0.68444 D30 -1.12053 0.01353 0.00000 0.07441 0.07449 -1.04604 D31 2.98624 -0.00615 0.00000 -0.02759 -0.02798 2.95826 D32 -0.50154 -0.00327 0.00000 -0.02853 -0.02869 -0.53023 D33 -0.11075 -0.00619 0.00000 -0.05078 -0.05088 -0.16162 D34 -1.02796 -0.00393 0.00000 -0.02643 -0.02640 -1.05436 D35 1.47860 -0.01509 0.00000 -0.09436 -0.09471 1.38389 D36 -2.69283 0.00347 0.00000 -0.00028 0.00003 -2.69280 D37 2.59022 -0.00447 0.00000 -0.03990 -0.04017 2.55005 D38 2.98101 -0.00739 0.00000 -0.06215 -0.06235 2.91866 D39 2.06380 -0.00513 0.00000 -0.03781 -0.03788 2.02592 D40 -1.71283 -0.01629 0.00000 -0.10574 -0.10618 -1.81901 D41 0.39893 0.00227 0.00000 -0.01165 -0.01144 0.38748 Item Value Threshold Converged? Maximum Force 0.016294 0.000450 NO RMS Force 0.005759 0.000300 NO Maximum Displacement 0.125630 0.001800 NO RMS Displacement 0.032087 0.001200 NO Predicted change in Energy=-1.396815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131518 -0.069170 -0.031881 2 1 0 -0.183765 -0.241852 1.050119 3 1 0 0.870793 -0.153865 -0.474146 4 6 0 -1.095826 0.649303 -0.669471 5 1 0 -0.955552 0.978677 -1.706266 6 1 0 -2.039384 0.894801 -0.174495 7 1 0 -2.497072 -3.354061 -0.194444 8 6 0 -2.081316 -2.441230 -0.649914 9 6 0 -2.969972 -1.610308 -1.327550 10 1 0 -4.015370 -1.955205 -1.402805 11 6 0 -0.734786 -2.166741 -0.469561 12 1 0 -0.099825 -2.041842 -1.362114 13 1 0 -0.122659 -2.770636 0.215642 14 6 0 -2.672348 -0.356310 -1.856655 15 1 0 -2.145870 -0.255918 -2.814816 16 1 0 -3.524792 0.341165 -1.959204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096938 0.000000 3 H 1.098817 1.855591 0.000000 4 C 1.361108 2.140795 2.133265 0.000000 5 H 2.140229 3.111752 2.477156 1.096862 0.000000 6 H 2.142319 2.496994 3.107832 1.093422 1.878310 7 H 4.051268 4.072612 4.654245 4.268028 4.840920 8 C 3.132147 3.365720 3.738700 3.243912 3.752198 9 C 3.480041 3.910106 4.195354 3.008544 3.302145 10 H 4.529996 4.861441 5.289785 3.980576 4.249970 11 C 2.226050 2.513613 2.574796 2.846124 3.387010 12 H 2.379487 3.010959 2.301096 2.951955 3.158203 13 H 2.712797 2.663614 2.882750 3.664214 4.294740 14 C 3.141347 3.828247 3.808695 2.214968 2.179953 15 H 3.440525 4.334486 3.819607 2.554314 2.042049 16 H 3.923934 4.534137 4.666007 2.767352 2.659210 6 7 8 9 10 6 H 0.000000 7 H 4.273488 0.000000 8 C 3.369998 1.101620 0.000000 9 C 2.910516 2.132659 1.392599 0.000000 10 H 3.679104 2.392104 2.131579 1.103392 0.000000 11 C 3.340970 2.142678 1.386006 2.458011 3.417298 12 H 3.714324 2.971896 2.143139 2.902613 3.916715 13 H 4.154693 2.479191 2.166571 3.440203 4.293891 14 C 2.189882 3.432226 2.480410 1.393213 2.136857 15 H 2.882149 4.072858 3.076776 2.173816 2.894198 16 H 2.387077 4.222000 3.396997 2.124867 2.413206 11 12 13 14 15 11 C 0.000000 12 H 1.102463 0.000000 13 H 1.099496 1.738095 0.000000 14 C 2.992630 3.115039 4.077290 0.000000 15 H 3.338057 3.079962 4.427286 1.097875 0.000000 16 H 4.036430 4.214931 5.097821 1.106187 1.729164 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.866541 0.261393 -0.153234 2 1 0 2.060653 0.810791 -1.082619 3 1 0 2.437024 0.601162 0.722268 4 6 0 1.359180 -1.001243 -0.184025 5 1 0 1.336238 -1.617976 0.722740 6 1 0 0.942485 -1.421754 -1.103323 7 1 0 -1.872074 1.755156 -0.605123 8 6 0 -1.169747 1.030279 -0.163698 9 6 0 -1.567209 -0.304223 -0.142250 10 1 0 -2.578812 -0.528630 -0.521428 11 6 0 0.060560 1.488330 0.280766 12 1 0 0.336651 1.314863 1.333908 13 1 0 0.383409 2.520561 0.082876 14 6 0 -0.778896 -1.383985 0.249822 15 1 0 -0.619062 -1.612983 1.311586 16 1 0 -1.049087 -2.364506 -0.185176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5051863 3.3053421 2.0720578 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 121.5338936600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.698D+00 DiagD=T ESCF= 10.166396 Diff= 0.583D+01 RMSDP= 0.243D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 4.822580 Diff=-0.534D+01 RMSDP= 0.599D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 4.451807 Diff=-0.371D+00 RMSDP= 0.270D-02. It= 4 PL= 0.187D-02 DiagD=F ESCF= 4.399767 Diff=-0.520D-01 RMSDP= 0.414D-03. It= 5 PL= 0.864D-03 DiagD=F ESCF= 4.413155 Diff= 0.134D-01 RMSDP= 0.268D-03. It= 6 PL= 0.490D-03 DiagD=F ESCF= 4.412781 Diff=-0.374D-03 RMSDP= 0.390D-03. It= 7 PL= 0.199D-03 DiagD=F ESCF= 4.412251 Diff=-0.529D-03 RMSDP= 0.981D-04. It= 8 PL= 0.129D-03 DiagD=F ESCF= 4.412428 Diff= 0.176D-03 RMSDP= 0.759D-04. 3-point extrapolation. It= 9 PL= 0.901D-04 DiagD=F ESCF= 4.412401 Diff=-0.271D-04 RMSDP= 0.205D-03. It= 10 PL= 0.356D-03 DiagD=F ESCF= 4.412389 Diff=-0.111D-04 RMSDP= 0.858D-04. It= 11 PL= 0.102D-03 DiagD=F ESCF= 4.412412 Diff= 0.226D-04 RMSDP= 0.667D-04. It= 12 PL= 0.721D-04 DiagD=F ESCF= 4.412391 Diff=-0.209D-04 RMSDP= 0.197D-03. It= 13 PL= 0.134D-04 DiagD=F ESCF= 4.412285 Diff=-0.106D-03 RMSDP= 0.825D-05. It= 14 PL= 0.104D-04 DiagD=F ESCF= 4.412360 Diff= 0.751D-04 RMSDP= 0.625D-05. 3-point extrapolation. It= 15 PL= 0.784D-05 DiagD=F ESCF= 4.412360 Diff=-0.184D-06 RMSDP= 0.186D-04. It= 16 PL= 0.340D-04 DiagD=F ESCF= 4.412360 Diff=-0.611D-07 RMSDP= 0.694D-05. It= 17 PL= 0.877D-05 DiagD=F ESCF= 4.412360 Diff= 0.128D-06 RMSDP= 0.540D-05. It= 18 PL= 0.675D-05 DiagD=F ESCF= 4.412360 Diff=-0.137D-06 RMSDP= 0.178D-04. It= 19 PL= 0.152D-05 DiagD=F ESCF= 4.412359 Diff=-0.851D-06 RMSDP= 0.278D-06. It= 20 PL= 0.726D-06 DiagD=F ESCF= 4.412359 Diff= 0.642D-06 RMSDP= 0.189D-06. It= 21 PL= 0.499D-06 DiagD=F ESCF= 4.412359 Diff=-0.166D-09 RMSDP= 0.387D-06. It= 22 PL= 0.951D-07 DiagD=F ESCF= 4.412359 Diff=-0.468D-09 RMSDP= 0.562D-07. Energy= 0.162154395733 NIter= 23. Dipole moment= 0.009455 0.015071 0.145630 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004566606 -0.004693919 0.002770808 2 1 -0.000643462 -0.003704626 0.000732165 3 1 -0.000194118 -0.004833511 -0.000295820 4 6 -0.012423986 -0.010739923 -0.009220319 5 1 0.007431534 0.012828969 0.003337315 6 1 0.001072997 0.011496788 0.006642095 7 1 -0.002161353 0.002954199 0.008766594 8 6 0.010211917 0.008993124 -0.002245840 9 6 0.010904448 0.007368982 -0.002918454 10 1 -0.004882201 0.005326985 0.011822593 11 6 0.011378689 -0.024325734 -0.020609088 12 1 -0.003250669 0.018836318 -0.004193005 13 1 -0.005910982 0.003111423 0.013343985 14 6 -0.028927745 -0.025123096 -0.026665527 15 1 0.024618178 -0.000923191 0.009317459 16 1 -0.002656641 0.003427211 0.009415040 ------------------------------------------------------------------- Cartesian Forces: Max 0.028927745 RMS 0.011399739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014403400 RMS 0.004801670 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.10443 -0.00152 0.00039 0.00380 0.00517 Eigenvalues --- 0.00975 0.01117 0.01177 0.01399 0.01657 Eigenvalues --- 0.01828 0.02127 0.02844 0.03170 0.03284 Eigenvalues --- 0.03989 0.04690 0.04988 0.05589 0.05745 Eigenvalues --- 0.06363 0.06685 0.07428 0.07721 0.08360 Eigenvalues --- 0.10378 0.10746 0.13697 0.27882 0.29250 Eigenvalues --- 0.31791 0.33681 0.34964 0.35720 0.37071 Eigenvalues --- 0.39124 0.40239 0.40711 0.41210 0.42582 Eigenvalues --- 0.64424 0.748811000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00004 0.00046 -0.13152 0.61356 0.02656 R6 R7 R8 R9 R10 1 0.00076 0.00901 0.42899 0.05939 0.07103 R11 R12 R13 R14 R15 1 0.00607 0.07513 -0.08911 0.00613 -0.07130 R16 R17 R18 R19 A1 1 -0.01568 0.00938 -0.00771 0.00972 -0.02026 A2 A3 A4 A5 A6 1 0.02781 0.02401 -0.01668 0.05096 0.02951 A7 A8 A9 A10 A11 1 0.02797 -0.19608 -0.13273 0.03287 0.04179 A12 A13 A14 A15 A16 1 0.15335 -0.07838 -0.02932 0.01359 0.01385 A17 A18 A19 A20 A21 1 -0.02576 0.01184 0.01324 0.06343 -0.02898 A22 A23 A24 A25 A26 1 0.17801 -0.02380 -0.00225 -0.03010 -0.07630 A27 A28 A29 A30 A31 1 0.01408 -0.03519 -0.06847 -0.05448 0.04453 A32 A33 A34 A35 A36 1 -0.03354 -0.08850 0.04576 0.04727 0.00706 A37 D1 D2 D3 D4 1 0.02426 0.17659 -0.00187 0.08109 0.01665 D5 D6 D7 D8 D9 1 -0.16181 -0.07885 0.08886 -0.08960 -0.00664 D10 D11 D12 D13 D14 1 0.05424 -0.12422 -0.04126 0.01614 0.02166 D15 D16 D17 D18 D19 1 0.00108 0.00660 0.01497 0.02049 -0.00193 D20 D21 D22 D23 D24 1 -0.00339 -0.00398 0.02495 0.01172 0.07232 D25 D26 D27 D28 D29 1 0.05908 0.02802 0.21887 0.02908 -0.02105 D30 D31 D32 D33 D34 1 0.16980 -0.01999 -0.01122 -0.02939 0.02780 D35 D36 D37 D38 D39 1 -0.10615 -0.01057 -0.02572 -0.04389 0.01329 D40 D41 1 -0.12065 -0.02508 RFO step: Lambda0=6.294747177D-05 Lambda=-3.37510659D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.03300459 RMS(Int)= 0.00081993 Iteration 2 RMS(Cart)= 0.00082249 RMS(Int)= 0.00038369 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00038369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07291 0.00134 0.00000 0.00106 0.00106 2.07398 R2 2.07646 0.00031 0.00000 0.00081 0.00081 2.07727 R3 2.57212 0.00499 0.00000 0.00265 0.00271 2.57483 R4 4.20663 -0.00813 0.00000 -0.03036 -0.03033 4.17630 R5 4.49658 -0.00417 0.00000 -0.02057 -0.02061 4.47597 R6 2.07277 0.00199 0.00000 0.00162 0.00196 2.07473 R7 2.06627 0.00171 0.00000 0.00136 0.00138 2.06765 R8 4.18568 -0.00505 0.00000 -0.01725 -0.01785 4.16783 R9 4.11951 0.00854 0.00000 0.06623 0.06637 4.18588 R10 4.13828 0.00479 0.00000 0.04160 0.04186 4.18014 R11 2.08176 0.00199 0.00000 0.00286 0.00286 2.08462 R12 2.63163 -0.00047 0.00000 0.00346 0.00338 2.63501 R13 2.61917 -0.01084 0.00000 -0.01449 -0.01434 2.60484 R14 2.08511 0.00215 0.00000 0.00301 0.00301 2.08812 R15 2.63279 -0.00981 0.00000 -0.01356 -0.01378 2.61901 R16 2.08335 0.00332 0.00000 0.00004 0.00021 2.08357 R17 2.07775 0.00332 0.00000 -0.00018 -0.00018 2.07757 R18 2.07468 0.00359 0.00000 0.00105 0.00105 2.07574 R19 2.09039 0.00334 0.00000 -0.00126 -0.00126 2.08913 A1 2.01343 -0.00059 0.00000 -0.00079 -0.00111 2.01233 A2 2.10762 0.00012 0.00000 0.00501 0.00513 2.11275 A3 1.60350 -0.00376 0.00000 -0.01717 -0.01714 1.58636 A4 2.00596 -0.00055 0.00000 -0.00560 -0.00578 2.00018 A5 2.09254 0.00101 0.00000 -0.00198 -0.00179 2.09075 A6 1.66638 -0.00477 0.00000 -0.02860 -0.02865 1.63773 A7 1.26499 -0.00343 0.00000 -0.01968 -0.01945 1.24554 A8 1.78574 0.00664 0.00000 0.03759 0.03739 1.82313 A9 1.75705 0.00223 0.00000 0.01444 0.01424 1.77128 A10 2.10678 0.00000 0.00000 -0.00340 -0.00359 2.10319 A11 2.11511 0.00039 0.00000 0.00253 0.00231 2.11742 A12 2.11260 -0.00672 0.00000 -0.03352 -0.03369 2.07891 A13 2.06103 -0.00026 0.00000 0.00190 0.00131 2.06234 A14 2.04291 -0.00104 0.00000 -0.00460 -0.00446 2.03845 A15 2.06799 -0.00213 0.00000 -0.00005 0.00014 2.06812 A16 2.17136 0.00318 0.00000 0.00439 0.00406 2.17542 A17 2.03898 -0.00117 0.00000 -0.00421 -0.00382 2.03516 A18 2.19632 0.00315 0.00000 0.00499 0.00422 2.20054 A19 2.04636 -0.00203 0.00000 -0.00130 -0.00096 2.04540 A20 2.06631 -0.00793 0.00000 -0.04580 -0.04634 2.01997 A21 1.81743 -0.00150 0.00000 -0.01286 -0.01352 1.80390 A22 2.06762 -0.00296 0.00000 0.00889 0.00863 2.07625 A23 2.10970 0.00153 0.00000 0.00358 0.00170 2.11140 A24 1.81947 0.01067 0.00000 0.04605 0.04553 1.86499 A25 1.93600 -0.00284 0.00000 -0.01258 -0.01255 1.92345 A26 1.65584 -0.00587 0.00000 -0.04038 -0.04056 1.61528 A27 1.88801 -0.00217 0.00000 -0.01778 -0.01805 1.86996 A28 0.88861 -0.00075 0.00000 -0.01118 -0.01117 0.87744 A29 2.33677 -0.00094 0.00000 -0.00086 -0.00181 2.33496 A30 1.18807 -0.00450 0.00000 -0.02694 -0.02627 1.16180 A31 1.79995 -0.00207 0.00000 -0.02686 -0.02648 1.77347 A32 1.85902 -0.00165 0.00000 -0.01096 -0.01136 1.84766 A33 2.07094 -0.00458 0.00000 -0.03319 -0.03360 2.03734 A34 1.50447 -0.00428 0.00000 -0.01945 -0.01931 1.48516 A35 2.11319 0.00004 0.00000 0.00529 0.00443 2.11762 A36 2.02428 -0.00031 0.00000 0.00857 0.00819 2.03247 A37 1.80388 0.01009 0.00000 0.04645 0.04563 1.84951 D1 2.94472 -0.00249 0.00000 -0.02124 -0.02119 2.92353 D2 -0.22204 0.00362 0.00000 0.02762 0.02748 -0.19456 D3 -1.78928 0.00168 0.00000 0.00949 0.00944 -1.77984 D4 0.21330 -0.00387 0.00000 -0.02733 -0.02727 0.18603 D5 -2.95346 0.00224 0.00000 0.02153 0.02140 -2.93206 D6 1.76248 0.00030 0.00000 0.00340 0.00335 1.76584 D7 -1.59799 -0.00274 0.00000 -0.01625 -0.01598 -1.61397 D8 1.51844 0.00337 0.00000 0.03260 0.03269 1.55113 D9 -0.04881 0.00143 0.00000 0.01447 0.01465 -0.03416 D10 -1.10993 -0.00117 0.00000 -0.01238 -0.01244 -1.12237 D11 2.00650 0.00494 0.00000 0.03647 0.03623 2.04273 D12 0.43925 0.00300 0.00000 0.01834 0.01819 0.45744 D13 1.61102 -0.00305 0.00000 -0.03702 -0.03690 1.57412 D14 -0.78934 0.00392 0.00000 0.01559 0.01495 -0.77438 D15 -2.65283 -0.00449 0.00000 -0.04227 -0.04164 -2.69446 D16 1.23001 0.00248 0.00000 0.01034 0.01021 1.24022 D17 -0.51941 -0.00329 0.00000 -0.04403 -0.04385 -0.56326 D18 -2.91977 0.00369 0.00000 0.00858 0.00800 -2.91177 D19 0.54138 0.00084 0.00000 0.01859 0.01869 0.56007 D20 -1.65705 0.00502 0.00000 0.03897 0.03859 -1.61846 D21 2.77989 -0.00322 0.00000 0.00734 0.00733 2.78722 D22 -0.05414 -0.00215 0.00000 -0.01324 -0.01357 -0.06772 D23 3.02637 -0.00331 0.00000 -0.02364 -0.02407 3.00230 D24 3.13466 -0.00219 0.00000 -0.00689 -0.00722 3.12744 D25 -0.06801 -0.00336 0.00000 -0.01729 -0.01772 -0.08573 D26 -2.40931 0.00545 0.00000 0.05653 0.05596 -2.35335 D27 2.14339 0.01115 0.00000 0.07576 0.07590 2.21929 D28 -0.13550 -0.00506 0.00000 -0.01763 -0.01795 -0.15344 D29 0.68444 0.00553 0.00000 0.04999 0.04939 0.73383 D30 -1.04604 0.01123 0.00000 0.06921 0.06934 -0.97671 D31 2.95826 -0.00498 0.00000 -0.02418 -0.02451 2.93374 D32 -0.53023 -0.00332 0.00000 -0.03394 -0.03409 -0.56433 D33 -0.16162 -0.00599 0.00000 -0.05785 -0.05791 -0.21954 D34 -1.05436 -0.00363 0.00000 -0.03115 -0.03107 -1.08543 D35 1.38389 -0.01326 0.00000 -0.09384 -0.09412 1.28977 D36 -2.69280 0.00228 0.00000 -0.00584 -0.00550 -2.69831 D37 2.55005 -0.00446 0.00000 -0.04447 -0.04474 2.50532 D38 2.91866 -0.00713 0.00000 -0.06837 -0.06856 2.85011 D39 2.02592 -0.00477 0.00000 -0.04167 -0.04171 1.98421 D40 -1.81901 -0.01440 0.00000 -0.10437 -0.10476 -1.92378 D41 0.38748 0.00114 0.00000 -0.01636 -0.01614 0.37134 Item Value Threshold Converged? Maximum Force 0.014403 0.000450 NO RMS Force 0.004802 0.000300 NO Maximum Displacement 0.125096 0.001800 NO RMS Displacement 0.033138 0.001200 NO Predicted change in Energy=-1.180326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169999 -0.092224 -0.040875 2 1 0 -0.233315 -0.294209 1.036019 3 1 0 0.834994 -0.181303 -0.477219 4 6 0 -1.118746 0.654022 -0.672949 5 1 0 -0.949444 1.022701 -1.693142 6 1 0 -2.056348 0.921154 -0.176249 7 1 0 -2.489684 -3.322926 -0.145416 8 6 0 -2.065000 -2.433076 -0.640106 9 6 0 -2.958488 -1.603682 -1.316935 10 1 0 -4.010345 -1.939516 -1.359434 11 6 0 -0.716548 -2.183701 -0.500347 12 1 0 -0.105944 -2.027470 -1.405017 13 1 0 -0.103124 -2.766558 0.201558 14 6 0 -2.665907 -0.366379 -1.868525 15 1 0 -2.079672 -0.277445 -2.793173 16 1 0 -3.511691 0.337420 -1.975751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097501 0.000000 3 H 1.099246 1.855780 0.000000 4 C 1.362542 2.145624 2.133817 0.000000 5 H 2.140228 3.113745 2.472309 1.097898 0.000000 6 H 2.145594 2.504027 3.108995 1.094152 1.880562 7 H 3.978606 3.957287 4.586215 4.239560 4.863359 8 C 3.070781 3.277074 3.675184 3.229032 3.780971 9 C 3.418845 3.831146 4.137486 2.982716 3.328014 10 H 4.460868 4.765626 5.229429 3.944496 4.272611 11 C 2.210002 2.482764 2.533262 2.871276 3.428996 12 H 2.368579 2.996511 2.270354 2.958393 3.177743 13 H 2.686133 2.612621 2.832728 3.673774 4.320257 14 C 3.105644 3.789339 3.771776 2.205522 2.215073 15 H 3.355041 4.251121 3.723998 2.507261 2.043982 16 H 3.885259 4.496383 4.626915 2.742939 2.667318 6 7 8 9 10 6 H 0.000000 7 H 4.266256 0.000000 8 C 3.386162 1.103135 0.000000 9 C 2.913729 2.132612 1.394386 0.000000 10 H 3.660801 2.387483 2.131995 1.104986 0.000000 11 C 3.397091 2.137245 1.378420 2.455510 3.412734 12 H 3.742771 2.991156 2.141846 2.885197 3.905658 13 H 4.190112 2.474995 2.160685 3.436743 4.288014 14 C 2.212036 3.426562 2.478173 1.385920 2.131067 15 H 2.878450 4.056314 3.046746 2.170369 2.923284 16 H 2.386833 4.218146 3.398899 2.123193 2.411004 11 12 13 14 15 11 C 0.000000 12 H 1.102576 0.000000 13 H 1.099400 1.768429 0.000000 14 C 2.995759 3.086661 4.076023 0.000000 15 H 3.278562 2.980800 4.367017 1.098433 0.000000 16 H 4.042980 4.185398 5.098400 1.105523 1.759806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.819073 0.296858 -0.166118 2 1 0 1.973460 0.860697 -1.094966 3 1 0 2.383629 0.661156 0.703885 4 6 0 1.369084 -0.988991 -0.191039 5 1 0 1.410057 -1.611375 0.712477 6 1 0 0.979027 -1.437353 -1.109731 7 1 0 -1.867524 1.708606 -0.661369 8 6 0 -1.168175 1.008177 -0.174319 9 6 0 -1.540781 -0.335238 -0.147585 10 1 0 -2.537059 -0.580726 -0.557656 11 6 0 0.026405 1.499717 0.306729 12 1 0 0.303681 1.297532 1.354542 13 1 0 0.345149 2.528358 0.085414 14 6 0 -0.749420 -1.393607 0.270000 15 1 0 -0.536429 -1.562359 1.334290 16 1 0 -0.991111 -2.386039 -0.152899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4628914 3.3842240 2.1050933 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 121.9187475733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.697D+00 DiagD=T ESCF= 9.851822 Diff= 0.552D+01 RMSDP= 0.243D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 4.501716 Diff=-0.535D+01 RMSDP= 0.598D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 4.131928 Diff=-0.370D+00 RMSDP= 0.267D-02. It= 4 PL= 0.168D-02 DiagD=F ESCF= 4.080556 Diff=-0.514D-01 RMSDP= 0.405D-03. It= 5 PL= 0.765D-03 DiagD=F ESCF= 4.093651 Diff= 0.131D-01 RMSDP= 0.260D-03. It= 6 PL= 0.450D-03 DiagD=F ESCF= 4.093296 Diff=-0.355D-03 RMSDP= 0.367D-03. It= 7 PL= 0.180D-03 DiagD=F ESCF= 4.092821 Diff=-0.475D-03 RMSDP= 0.934D-04. It= 8 PL= 0.116D-03 DiagD=F ESCF= 4.092974 Diff= 0.153D-03 RMSDP= 0.717D-04. 3-point extrapolation. It= 9 PL= 0.805D-04 DiagD=F ESCF= 4.092950 Diff=-0.243D-04 RMSDP= 0.186D-03. It= 10 PL= 0.312D-03 DiagD=F ESCF= 4.092939 Diff=-0.108D-04 RMSDP= 0.819D-04. It= 11 PL= 0.922D-04 DiagD=F ESCF= 4.092961 Diff= 0.218D-04 RMSDP= 0.631D-04. It= 12 PL= 0.646D-04 DiagD=F ESCF= 4.092942 Diff=-0.189D-04 RMSDP= 0.178D-03. It= 13 PL= 0.110D-04 DiagD=F ESCF= 4.092853 Diff=-0.887D-04 RMSDP= 0.792D-05. It= 14 PL= 0.834D-05 DiagD=F ESCF= 4.092915 Diff= 0.615D-04 RMSDP= 0.595D-05. 3-point extrapolation. It= 15 PL= 0.626D-05 DiagD=F ESCF= 4.092914 Diff=-0.168D-06 RMSDP= 0.172D-04. It= 16 PL= 0.268D-04 DiagD=F ESCF= 4.092914 Diff=-0.591D-07 RMSDP= 0.666D-05. It= 17 PL= 0.708D-05 DiagD=F ESCF= 4.092915 Diff= 0.122D-06 RMSDP= 0.514D-05. It= 18 PL= 0.541D-05 DiagD=F ESCF= 4.092914 Diff=-0.125D-06 RMSDP= 0.167D-04. It= 19 PL= 0.124D-05 DiagD=F ESCF= 4.092914 Diff=-0.751D-06 RMSDP= 0.185D-06. It= 20 PL= 0.581D-06 DiagD=F ESCF= 4.092914 Diff= 0.569D-06 RMSDP= 0.113D-06. It= 21 PL= 0.379D-06 DiagD=F ESCF= 4.092914 Diff=-0.618D-10 RMSDP= 0.201D-06. It= 22 PL= 0.748D-07 DiagD=F ESCF= 4.092914 Diff=-0.144D-09 RMSDP= 0.339D-07. Energy= 0.150414774142 NIter= 23. Dipole moment= 0.026912 0.002980 0.131565 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003417800 -0.002297090 0.002717034 2 1 -0.000864373 -0.002815920 0.000334997 3 1 -0.000096144 -0.003851475 -0.000077402 4 6 -0.009955955 -0.009698259 -0.007426370 5 1 0.006041852 0.011276698 0.004051838 6 1 0.001530515 0.010165686 0.005842441 7 1 -0.001741579 0.003470710 0.007732758 8 6 0.004701116 0.004428310 -0.002746414 9 6 0.006282045 0.003575756 -0.001576400 10 1 -0.003624339 0.005326272 0.011470567 11 6 0.012797341 -0.019845324 -0.017930862 12 1 -0.002710604 0.015605645 -0.002204045 13 1 -0.004499805 0.002649422 0.009804679 14 6 -0.023048849 -0.020591159 -0.026356237 15 1 0.020098601 -0.000047902 0.009754019 16 1 -0.001492022 0.002648631 0.006609397 ------------------------------------------------------------------- Cartesian Forces: Max 0.026356237 RMS 0.009605050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012597885 RMS 0.003850237 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.10412 -0.00152 0.00039 0.00379 0.00538 Eigenvalues --- 0.00969 0.01130 0.01184 0.01408 0.01652 Eigenvalues --- 0.01852 0.02093 0.02850 0.03172 0.03262 Eigenvalues --- 0.03964 0.04636 0.04914 0.05558 0.05602 Eigenvalues --- 0.06330 0.06634 0.07329 0.07677 0.08300 Eigenvalues --- 0.10360 0.10723 0.13638 0.27758 0.29469 Eigenvalues --- 0.31691 0.33612 0.34829 0.35717 0.37069 Eigenvalues --- 0.39122 0.40238 0.40703 0.41207 0.42577 Eigenvalues --- 0.64265 0.748731000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 0.00054 -0.13204 0.60883 0.02933 R6 R7 R8 R9 R10 1 -0.00102 0.00746 0.43015 0.06237 0.07360 R11 R12 R13 R14 R15 1 0.00604 0.07601 -0.08776 0.00615 -0.07011 R16 R17 R18 R19 A1 1 -0.01667 0.00916 -0.00770 0.00951 -0.01998 A2 A3 A4 A5 A6 1 0.02667 0.02390 -0.01696 0.05084 0.02885 A7 A8 A9 A10 A11 1 0.02481 -0.19542 -0.12852 0.03531 0.04283 A12 A13 A14 A15 A16 1 0.15074 -0.07470 -0.02967 0.01307 0.01452 A17 A18 A19 A20 A21 1 -0.02676 0.01360 0.01244 0.06340 -0.03124 A22 A23 A24 A25 A26 1 0.17322 -0.02472 -0.00766 -0.03251 -0.07699 A27 A28 A29 A30 A31 1 0.01524 -0.03478 -0.06521 -0.05727 0.04010 A32 A33 A34 A35 A36 1 -0.03207 -0.09133 0.04238 0.04306 0.00658 A37 D1 D2 D3 D4 1 0.02450 0.17511 0.00079 0.08229 0.01459 D5 D6 D7 D8 D9 1 -0.15973 -0.07823 0.08580 -0.08852 -0.00702 D10 D11 D12 D13 D14 1 0.05226 -0.12205 -0.04056 0.01335 0.02449 D15 D16 D17 D18 D19 1 -0.00333 0.00782 0.01350 0.02465 -0.00235 D20 D21 D22 D23 D24 1 -0.00315 -0.00523 0.02581 0.01376 0.07191 D25 D26 D27 D28 D29 1 0.05986 0.03296 0.22763 0.02807 -0.01507 D30 D31 D32 D33 D34 1 0.17960 -0.01995 -0.01395 -0.03229 0.02204 D35 D36 D37 D38 D39 1 -0.11385 -0.01269 -0.02749 -0.04583 0.00850 D40 D41 1 -0.12739 -0.02623 RFO step: Lambda0=6.672756022D-07 Lambda=-2.78492786D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.03393902 RMS(Int)= 0.00084434 Iteration 2 RMS(Cart)= 0.00085353 RMS(Int)= 0.00037268 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00037268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07398 0.00090 0.00000 0.00081 0.00081 2.07479 R2 2.07727 0.00025 0.00000 0.00089 0.00089 2.07816 R3 2.57483 0.00320 0.00000 0.00443 0.00455 2.57938 R4 4.17630 -0.00559 0.00000 -0.03680 -0.03663 4.13967 R5 4.47597 -0.00320 0.00000 -0.01269 -0.01287 4.46310 R6 2.07473 0.00116 0.00000 0.00127 0.00162 2.07635 R7 2.06765 0.00123 0.00000 0.00097 0.00106 2.06870 R8 4.16783 -0.00327 0.00000 -0.02041 -0.02101 4.14682 R9 4.18588 0.00753 0.00000 0.06379 0.06393 4.24981 R10 4.18014 0.00442 0.00000 0.04384 0.04407 4.22421 R11 2.08462 0.00134 0.00000 0.00135 0.00135 2.08597 R12 2.63501 -0.00002 0.00000 0.00032 0.00018 2.63519 R13 2.60484 -0.00419 0.00000 0.00582 0.00595 2.61079 R14 2.08812 0.00139 0.00000 0.00152 0.00152 2.08964 R15 2.61901 -0.00490 0.00000 -0.00134 -0.00160 2.61741 R16 2.08357 0.00226 0.00000 0.00038 0.00067 2.08424 R17 2.07757 0.00234 0.00000 -0.00092 -0.00092 2.07665 R18 2.07574 0.00251 0.00000 0.00079 0.00079 2.07653 R19 2.08913 0.00219 0.00000 -0.00247 -0.00247 2.08667 A1 2.01233 -0.00047 0.00000 -0.00026 -0.00047 2.01186 A2 2.11275 0.00024 0.00000 0.00376 0.00385 2.11660 A3 1.58636 -0.00288 0.00000 -0.01307 -0.01295 1.57341 A4 2.00018 -0.00051 0.00000 -0.00054 -0.00072 1.99946 A5 2.09075 0.00063 0.00000 -0.00309 -0.00294 2.08781 A6 1.63773 -0.00398 0.00000 -0.02628 -0.02638 1.61135 A7 1.24554 -0.00270 0.00000 -0.01472 -0.01443 1.23111 A8 1.82313 0.00537 0.00000 0.03584 0.03566 1.85879 A9 1.77128 0.00176 0.00000 0.00958 0.00938 1.78066 A10 2.10319 -0.00012 0.00000 -0.00368 -0.00393 2.09927 A11 2.11742 0.00038 0.00000 0.00148 0.00124 2.11866 A12 2.07891 -0.00481 0.00000 -0.03203 -0.03233 2.04658 A13 2.06234 -0.00037 0.00000 0.00117 0.00053 2.06287 A14 2.03845 -0.00073 0.00000 0.00027 0.00043 2.03888 A15 2.06812 -0.00129 0.00000 -0.00107 -0.00086 2.06726 A16 2.17542 0.00201 0.00000 0.00056 0.00016 2.17558 A17 2.03516 -0.00075 0.00000 -0.00018 0.00026 2.03543 A18 2.20054 0.00182 0.00000 -0.00065 -0.00153 2.19901 A19 2.04540 -0.00113 0.00000 0.00031 0.00071 2.04611 A20 2.01997 -0.00681 0.00000 -0.04542 -0.04605 1.97392 A21 1.80390 -0.00142 0.00000 -0.01155 -0.01213 1.79178 A22 2.07625 -0.00178 0.00000 0.00197 0.00189 2.07814 A23 2.11140 0.00075 0.00000 -0.00064 -0.00224 2.10915 A24 1.86499 0.00820 0.00000 0.04398 0.04371 1.90871 A25 1.92345 -0.00224 0.00000 -0.01188 -0.01190 1.91155 A26 1.61528 -0.00513 0.00000 -0.03521 -0.03541 1.57987 A27 1.86996 -0.00204 0.00000 -0.01893 -0.01916 1.85080 A28 0.87744 -0.00090 0.00000 -0.01124 -0.01122 0.86623 A29 2.33496 -0.00096 0.00000 -0.00030 -0.00136 2.33360 A30 1.16180 -0.00354 0.00000 -0.01895 -0.01826 1.14354 A31 1.77347 -0.00204 0.00000 -0.02985 -0.02947 1.74401 A32 1.84766 -0.00161 0.00000 -0.01378 -0.01425 1.83341 A33 2.03734 -0.00411 0.00000 -0.02715 -0.02765 2.00968 A34 1.48516 -0.00328 0.00000 -0.01763 -0.01742 1.46775 A35 2.11762 0.00001 0.00000 0.00064 -0.00006 2.11756 A36 2.03247 -0.00009 0.00000 0.00871 0.00834 2.04081 A37 1.84951 0.00778 0.00000 0.04238 0.04164 1.89115 D1 2.92353 -0.00225 0.00000 -0.02550 -0.02542 2.89811 D2 -0.19456 0.00311 0.00000 0.02679 0.02667 -0.16789 D3 -1.77984 0.00133 0.00000 0.00573 0.00571 -1.77414 D4 0.18603 -0.00327 0.00000 -0.02661 -0.02655 0.15948 D5 -2.93206 0.00209 0.00000 0.02568 0.02554 -2.90652 D6 1.76584 0.00030 0.00000 0.00461 0.00458 1.77042 D7 -1.61397 -0.00216 0.00000 -0.01656 -0.01617 -1.63014 D8 1.55113 0.00320 0.00000 0.03572 0.03592 1.58705 D9 -0.03416 0.00142 0.00000 0.01466 0.01496 -0.01920 D10 -1.12237 -0.00114 0.00000 -0.01461 -0.01476 -1.13713 D11 2.04273 0.00422 0.00000 0.03767 0.03734 2.08006 D12 0.45744 0.00243 0.00000 0.01661 0.01637 0.47381 D13 1.57412 -0.00303 0.00000 -0.04125 -0.04109 1.53303 D14 -0.77438 0.00274 0.00000 0.00683 0.00630 -0.76808 D15 -2.69446 -0.00394 0.00000 -0.04387 -0.04333 -2.73779 D16 1.24022 0.00183 0.00000 0.00421 0.00407 1.24428 D17 -0.56326 -0.00335 0.00000 -0.04761 -0.04753 -0.61079 D18 -2.91177 0.00242 0.00000 0.00047 -0.00014 -2.91190 D19 0.56007 0.00127 0.00000 0.02456 0.02470 0.58477 D20 -1.61846 0.00441 0.00000 0.04440 0.04421 -1.57425 D21 2.78722 -0.00178 0.00000 0.01425 0.01431 2.80153 D22 -0.06772 -0.00181 0.00000 -0.01222 -0.01251 -0.08023 D23 3.00230 -0.00292 0.00000 -0.02106 -0.02152 2.98078 D24 3.12744 -0.00157 0.00000 -0.00653 -0.00674 3.12070 D25 -0.08573 -0.00268 0.00000 -0.01538 -0.01575 -0.10147 D26 -2.35335 0.00505 0.00000 0.05746 0.05687 -2.29648 D27 2.21929 0.00972 0.00000 0.07177 0.07178 2.29108 D28 -0.15344 -0.00382 0.00000 -0.01084 -0.01101 -0.16445 D29 0.73383 0.00483 0.00000 0.05173 0.05104 0.78488 D30 -0.97671 0.00950 0.00000 0.06604 0.06596 -0.91075 D31 2.93374 -0.00405 0.00000 -0.01658 -0.01683 2.91691 D32 -0.56433 -0.00318 0.00000 -0.03885 -0.03893 -0.60326 D33 -0.21954 -0.00571 0.00000 -0.06517 -0.06522 -0.28476 D34 -1.08543 -0.00319 0.00000 -0.03495 -0.03477 -1.12020 D35 1.28977 -0.01150 0.00000 -0.09299 -0.09313 1.19664 D36 -2.69831 0.00146 0.00000 -0.01017 -0.00977 -2.70808 D37 2.50532 -0.00428 0.00000 -0.04776 -0.04800 2.45731 D38 2.85011 -0.00681 0.00000 -0.07408 -0.07430 2.77581 D39 1.98421 -0.00429 0.00000 -0.04386 -0.04384 1.94037 D40 -1.92378 -0.01260 0.00000 -0.10190 -0.10220 -2.02598 D41 0.37134 0.00036 0.00000 -0.01907 -0.01885 0.35249 Item Value Threshold Converged? Maximum Force 0.012598 0.000450 NO RMS Force 0.003850 0.000300 NO Maximum Displacement 0.126749 0.001800 NO RMS Displacement 0.034130 0.001200 NO Predicted change in Energy=-9.728143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208426 -0.115934 -0.048470 2 1 0 -0.283689 -0.344375 1.022793 3 1 0 0.800043 -0.205369 -0.477846 4 6 0 -1.142570 0.656930 -0.675478 5 1 0 -0.942817 1.065263 -1.675791 6 1 0 -2.073130 0.944594 -0.175777 7 1 0 -2.480766 -3.292000 -0.093167 8 6 0 -2.054555 -2.426112 -0.628954 9 6 0 -2.952338 -1.600153 -1.304502 10 1 0 -4.010181 -1.922076 -1.315078 11 6 0 -0.695697 -2.196174 -0.532177 12 1 0 -0.116365 -2.012746 -1.452603 13 1 0 -0.078163 -2.760220 0.180646 14 6 0 -2.656385 -0.376512 -1.882032 15 1 0 -2.012599 -0.304447 -2.769627 16 1 0 -3.491623 0.336139 -1.999497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097932 0.000000 3 H 1.099715 1.856263 0.000000 4 C 1.364948 2.150444 2.134564 0.000000 5 H 2.140731 3.115106 2.467214 1.098756 0.000000 6 H 2.148964 2.510002 3.109467 1.094711 1.882076 7 H 3.905499 3.842006 4.520948 4.209976 4.884232 8 C 3.013648 3.193410 3.619843 3.215436 3.810712 9 C 3.362971 3.756989 4.087682 2.960635 3.358641 10 H 4.395428 4.673492 5.175548 3.909419 4.296862 11 C 2.190618 2.452926 2.490682 2.891442 3.464953 12 H 2.361771 2.989824 2.248681 2.963814 3.194836 13 H 2.657388 2.566664 2.780669 3.680058 4.339159 14 C 3.069585 3.750830 3.734692 2.194404 2.248902 15 H 3.270363 4.168114 3.629468 2.463059 2.053537 16 H 3.845811 4.459617 4.585527 2.715509 2.670734 6 7 8 9 10 6 H 0.000000 7 H 4.256961 0.000000 8 C 3.401084 1.103850 0.000000 9 C 2.919377 2.133555 1.394484 0.000000 10 H 3.642522 2.389324 2.132906 1.105792 0.000000 11 C 3.448009 2.140101 1.381569 2.458487 3.416704 12 H 3.768962 3.012465 2.146124 2.869654 3.897299 13 H 4.222863 2.475936 2.161760 3.436903 4.289573 14 C 2.235354 3.425047 2.476542 1.385073 2.131424 15 H 2.879553 4.038327 3.014249 2.169920 2.953433 16 H 2.389204 4.221294 3.401997 2.126752 2.415961 11 12 13 14 15 11 C 0.000000 12 H 1.102931 0.000000 13 H 1.098914 1.796574 0.000000 14 C 2.996261 3.051782 4.072337 0.000000 15 H 3.212327 2.872028 4.298485 1.098854 0.000000 16 H 4.047573 4.148341 5.098252 1.104216 1.786327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.770108 0.338541 -0.180487 2 1 0 1.882301 0.913162 -1.109292 3 1 0 2.330275 0.727006 0.682461 4 6 0 1.381968 -0.969922 -0.199306 5 1 0 1.492351 -1.593504 0.698594 6 1 0 1.021379 -1.444561 -1.117503 7 1 0 -1.866540 1.657331 -0.717614 8 6 0 -1.174372 0.980465 -0.187291 9 6 0 -1.517091 -0.370866 -0.155155 10 1 0 -2.493734 -0.644964 -0.595400 11 6 0 -0.009117 1.507978 0.334861 12 1 0 0.263642 1.276255 1.378107 13 1 0 0.300539 2.535159 0.096907 14 6 0 -0.711715 -1.404451 0.293732 15 1 0 -0.450973 -1.505363 1.356422 16 1 0 -0.917920 -2.410989 -0.110809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4252887 3.4549119 2.1378278 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 122.2233217742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 9.609226 Diff= 0.527D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 4.238278 Diff=-0.537D+01 RMSDP= 0.597D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.868574 Diff=-0.370D+00 RMSDP= 0.261D-02. It= 4 PL= 0.157D-02 DiagD=F ESCF= 3.818461 Diff=-0.501D-01 RMSDP= 0.321D-03. It= 5 PL= 0.679D-03 DiagD=F ESCF= 3.831466 Diff= 0.130D-01 RMSDP= 0.177D-03. It= 6 PL= 0.412D-03 DiagD=F ESCF= 3.831282 Diff=-0.184D-03 RMSDP= 0.215D-03. It= 7 PL= 0.139D-03 DiagD=F ESCF= 3.831106 Diff=-0.176D-03 RMSDP= 0.512D-04. It= 8 PL= 0.875D-04 DiagD=F ESCF= 3.831166 Diff= 0.594D-04 RMSDP= 0.391D-04. 3-point extrapolation. It= 9 PL= 0.589D-04 DiagD=F ESCF= 3.831158 Diff=-0.730D-05 RMSDP= 0.903D-04. It= 10 PL= 0.212D-03 DiagD=F ESCF= 3.831154 Diff=-0.425D-05 RMSDP= 0.461D-04. It= 11 PL= 0.691D-04 DiagD=F ESCF= 3.831162 Diff= 0.828D-05 RMSDP= 0.353D-04. It= 12 PL= 0.474D-04 DiagD=F ESCF= 3.831157 Diff=-0.593D-05 RMSDP= 0.883D-04. It= 13 PL= 0.604D-05 DiagD=F ESCF= 3.831134 Diff=-0.226D-04 RMSDP= 0.662D-05. It= 14 PL= 0.409D-05 DiagD=F ESCF= 3.831148 Diff= 0.144D-04 RMSDP= 0.508D-05. 3-point extrapolation. It= 15 PL= 0.326D-05 DiagD=F ESCF= 3.831148 Diff=-0.123D-06 RMSDP= 0.148D-04. It= 16 PL= 0.143D-04 DiagD=F ESCF= 3.831148 Diff=-0.424D-07 RMSDP= 0.569D-05. It= 17 PL= 0.372D-05 DiagD=F ESCF= 3.831148 Diff= 0.878D-07 RMSDP= 0.437D-05. It= 18 PL= 0.293D-05 DiagD=F ESCF= 3.831148 Diff=-0.913D-07 RMSDP= 0.148D-04. It= 19 PL= 0.690D-06 DiagD=F ESCF= 3.831148 Diff=-0.586D-06 RMSDP= 0.107D-06. It= 20 PL= 0.369D-06 DiagD=F ESCF= 3.831148 Diff= 0.455D-06 RMSDP= 0.657D-07. Energy= 0.140794854892 NIter= 21. Dipole moment= 0.051821 -0.005390 0.115473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002261285 -0.002514090 0.002585536 2 1 -0.000966595 -0.001712790 0.000183725 3 1 0.000120994 -0.002747022 0.000240522 4 6 -0.009422310 -0.009034183 -0.006833364 5 1 0.004705100 0.009817165 0.004473672 6 1 0.001842594 0.008987813 0.005173936 7 1 -0.001089425 0.003657470 0.006413288 8 6 0.007528029 0.002798111 -0.002771221 9 6 0.004359615 0.003333968 -0.001090323 10 1 -0.002444682 0.005232291 0.010562252 11 6 0.005230216 -0.014870513 -0.016182086 12 1 -0.002373215 0.011937775 -0.000504412 13 1 -0.003333036 0.002094197 0.006751736 14 6 -0.016668813 -0.019182743 -0.022590499 15 1 0.015507628 0.000216080 0.009194016 16 1 -0.000734815 0.001986472 0.004393220 ------------------------------------------------------------------- Cartesian Forces: Max 0.022590499 RMS 0.007938745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010590270 RMS 0.003241937 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.10363 -0.00152 0.00055 0.00377 0.00507 Eigenvalues --- 0.00953 0.01128 0.01197 0.01406 0.01651 Eigenvalues --- 0.01842 0.02089 0.02890 0.03199 0.03272 Eigenvalues --- 0.03924 0.04590 0.04928 0.05484 0.05591 Eigenvalues --- 0.06304 0.06585 0.07260 0.07643 0.08213 Eigenvalues --- 0.10343 0.10698 0.13569 0.27635 0.29469 Eigenvalues --- 0.31565 0.33529 0.34659 0.35714 0.37068 Eigenvalues --- 0.39119 0.40237 0.40704 0.41211 0.42574 Eigenvalues --- 0.64073 0.748771000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00005 0.00058 -0.13263 0.60580 0.03331 R6 R7 R8 R9 R10 1 -0.00262 0.00580 0.43130 0.06272 0.07437 R11 R12 R13 R14 R15 1 0.00597 0.07683 -0.08775 0.00611 -0.06931 R16 R17 R18 R19 A1 1 -0.01861 0.00904 -0.00766 0.00948 -0.01961 A2 A3 A4 A5 A6 1 0.02586 0.02397 -0.01658 0.05108 0.02980 A7 A8 A9 A10 A11 1 0.02190 -0.19655 -0.12530 0.03840 0.04378 A12 A13 A14 A15 A16 1 0.14977 -0.07107 -0.02991 0.01272 0.01496 A17 A18 A19 A20 A21 1 -0.02764 0.01522 0.01171 0.06522 -0.03337 A22 A23 A24 A25 A26 1 0.16863 -0.02538 -0.01405 -0.03438 -0.07631 A27 A28 A29 A30 A31 1 0.01721 -0.03391 -0.06199 -0.05872 0.03697 A32 A33 A34 A35 A36 1 -0.03018 -0.09248 0.03970 0.03894 0.00561 A37 D1 D2 D3 D4 1 0.02289 0.17454 0.00210 0.08305 0.01385 D5 D6 D7 D8 D9 1 -0.15859 -0.07764 0.08274 -0.08971 -0.00875 D10 D11 D12 D13 D14 1 0.05199 -0.12045 -0.03950 0.01235 0.02618 D15 D16 D17 D18 D19 1 -0.00553 0.00831 0.01461 0.02844 -0.00348 D20 D21 D22 D23 D24 1 -0.00441 -0.00677 0.02708 0.01669 0.07165 D25 D26 D27 D28 D29 1 0.06126 0.03536 0.23263 0.02784 -0.01121 D30 D31 D32 D33 D34 1 0.18605 -0.01873 -0.01516 -0.03290 0.01743 D35 D36 D37 D38 D39 1 -0.11711 -0.01452 -0.02722 -0.04496 0.00537 D40 D41 1 -0.12917 -0.02659 RFO step: Lambda0=3.898284998D-07 Lambda=-2.27892686D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.03462747 RMS(Int)= 0.00079934 Iteration 2 RMS(Cart)= 0.00083381 RMS(Int)= 0.00036325 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00036325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07479 0.00060 0.00000 0.00054 0.00054 2.07533 R2 2.07816 0.00024 0.00000 0.00103 0.00103 2.07919 R3 2.57938 0.00212 0.00000 0.00465 0.00477 2.58415 R4 4.13967 -0.00459 0.00000 -0.03455 -0.03457 4.10510 R5 4.46310 -0.00249 0.00000 -0.00777 -0.00774 4.45536 R6 2.07635 0.00060 0.00000 0.00092 0.00125 2.07760 R7 2.06870 0.00068 0.00000 0.00029 0.00041 2.06912 R8 4.14682 -0.00319 0.00000 -0.02882 -0.02940 4.11742 R9 4.24981 0.00626 0.00000 0.05575 0.05586 4.30567 R10 4.22421 0.00413 0.00000 0.04533 0.04556 4.26977 R11 2.08597 0.00066 0.00000 0.00115 0.00115 2.08712 R12 2.63519 -0.00102 0.00000 0.00048 0.00034 2.63554 R13 2.61079 -0.00738 0.00000 -0.01670 -0.01660 2.59419 R14 2.08964 0.00071 0.00000 0.00046 0.00046 2.09010 R15 2.61741 -0.00508 0.00000 -0.00781 -0.00806 2.60935 R16 2.08424 0.00113 0.00000 -0.00162 -0.00146 2.08278 R17 2.07665 0.00143 0.00000 0.00055 0.00055 2.07719 R18 2.07653 0.00167 0.00000 0.00083 0.00083 2.07736 R19 2.08667 0.00137 0.00000 -0.00206 -0.00206 2.08460 A1 2.01186 -0.00035 0.00000 0.00031 0.00024 2.01210 A2 2.11660 0.00023 0.00000 0.00163 0.00165 2.11824 A3 1.57341 -0.00189 0.00000 -0.00446 -0.00430 1.56912 A4 1.99946 -0.00025 0.00000 0.00440 0.00431 2.00377 A5 2.08781 0.00037 0.00000 -0.00393 -0.00385 2.08396 A6 1.61135 -0.00294 0.00000 -0.01826 -0.01825 1.59309 A7 1.23111 -0.00177 0.00000 -0.00820 -0.00795 1.22316 A8 1.85879 0.00383 0.00000 0.02623 0.02593 1.88472 A9 1.78066 0.00105 0.00000 0.00539 0.00515 1.78581 A10 2.09927 -0.00022 0.00000 -0.00487 -0.00520 2.09407 A11 2.11866 0.00030 0.00000 -0.00013 -0.00047 2.11819 A12 2.04658 -0.00432 0.00000 -0.02952 -0.02999 2.01659 A13 2.06287 -0.00038 0.00000 0.00128 0.00052 2.06339 A14 2.03888 -0.00058 0.00000 -0.00143 -0.00120 2.03768 A15 2.06726 -0.00105 0.00000 0.00296 0.00323 2.07049 A16 2.17558 0.00162 0.00000 -0.00183 -0.00236 2.17322 A17 2.03543 -0.00046 0.00000 0.00143 0.00192 2.03735 A18 2.19901 0.00116 0.00000 -0.00555 -0.00654 2.19247 A19 2.04611 -0.00075 0.00000 0.00363 0.00409 2.05020 A20 1.97392 -0.00512 0.00000 -0.04094 -0.04157 1.93235 A21 1.79178 -0.00157 0.00000 -0.01455 -0.01498 1.77680 A22 2.07814 -0.00097 0.00000 0.01263 0.01275 2.09088 A23 2.10915 -0.00007 0.00000 -0.00415 -0.00560 2.10355 A24 1.90871 0.00600 0.00000 0.02748 0.02725 1.93595 A25 1.91155 -0.00184 0.00000 -0.01301 -0.01302 1.89853 A26 1.57987 -0.00399 0.00000 -0.02582 -0.02592 1.55395 A27 1.85080 -0.00183 0.00000 -0.01872 -0.01897 1.83182 A28 0.86623 -0.00096 0.00000 -0.01042 -0.01043 0.85579 A29 2.33360 -0.00102 0.00000 -0.00141 -0.00256 2.33104 A30 1.14354 -0.00242 0.00000 -0.00879 -0.00817 1.13537 A31 1.74401 -0.00189 0.00000 -0.03152 -0.03115 1.71285 A32 1.83341 -0.00135 0.00000 -0.01820 -0.01860 1.81481 A33 2.00968 -0.00332 0.00000 -0.01861 -0.01906 1.99062 A34 1.46775 -0.00262 0.00000 -0.01464 -0.01435 1.45339 A35 2.11756 -0.00027 0.00000 0.00046 -0.00009 2.11747 A36 2.04081 0.00016 0.00000 0.00907 0.00878 2.04959 A37 1.89115 0.00581 0.00000 0.03177 0.03116 1.92232 D1 2.89811 -0.00213 0.00000 -0.03118 -0.03105 2.86705 D2 -0.16789 0.00268 0.00000 0.02748 0.02740 -0.14049 D3 -1.77414 0.00086 0.00000 0.00031 0.00033 -1.77381 D4 0.15948 -0.00276 0.00000 -0.02551 -0.02547 0.13401 D5 -2.90652 0.00204 0.00000 0.03316 0.03299 -2.87353 D6 1.77042 0.00022 0.00000 0.00599 0.00592 1.77633 D7 -1.63014 -0.00180 0.00000 -0.01840 -0.01808 -1.64822 D8 1.58705 0.00301 0.00000 0.04027 0.04037 1.62743 D9 -0.01920 0.00119 0.00000 0.01309 0.01330 -0.00589 D10 -1.13713 -0.00131 0.00000 -0.01868 -0.01879 -1.15592 D11 2.08006 0.00350 0.00000 0.03999 0.03966 2.11973 D12 0.47381 0.00168 0.00000 0.01281 0.01259 0.48641 D13 1.53303 -0.00300 0.00000 -0.04687 -0.04657 1.48646 D14 -0.76808 0.00180 0.00000 -0.00229 -0.00267 -0.77075 D15 -2.73779 -0.00351 0.00000 -0.04716 -0.04676 -2.78455 D16 1.24428 0.00129 0.00000 -0.00259 -0.00286 1.24142 D17 -0.61079 -0.00333 0.00000 -0.05211 -0.05198 -0.66277 D18 -2.91190 0.00148 0.00000 -0.00754 -0.00808 -2.91998 D19 0.58477 0.00118 0.00000 0.03091 0.03094 0.61571 D20 -1.57425 0.00365 0.00000 0.04479 0.04465 -1.52960 D21 2.80153 -0.00099 0.00000 0.02156 0.02161 2.82314 D22 -0.08023 -0.00153 0.00000 -0.01017 -0.01041 -0.09064 D23 2.98078 -0.00242 0.00000 -0.01746 -0.01785 2.96292 D24 3.12070 -0.00128 0.00000 -0.00415 -0.00426 3.11644 D25 -0.10147 -0.00217 0.00000 -0.01144 -0.01171 -0.11318 D26 -2.29648 0.00472 0.00000 0.06083 0.06015 -2.23633 D27 2.29108 0.00760 0.00000 0.06445 0.06463 2.35571 D28 -0.16445 -0.00262 0.00000 -0.00391 -0.00402 -0.16847 D29 0.78488 0.00448 0.00000 0.05458 0.05376 0.83864 D30 -0.91075 0.00737 0.00000 0.05820 0.05824 -0.85251 D31 2.91691 -0.00285 0.00000 -0.01016 -0.01041 2.90650 D32 -0.60326 -0.00319 0.00000 -0.04671 -0.04679 -0.65004 D33 -0.28476 -0.00536 0.00000 -0.07528 -0.07524 -0.36000 D34 -1.12020 -0.00306 0.00000 -0.04162 -0.04137 -1.16157 D35 1.19664 -0.00971 0.00000 -0.08861 -0.08872 1.10792 D36 -2.70808 0.00061 0.00000 -0.01789 -0.01752 -2.72560 D37 2.45731 -0.00407 0.00000 -0.05413 -0.05438 2.40294 D38 2.77581 -0.00624 0.00000 -0.08270 -0.08283 2.69297 D39 1.94037 -0.00393 0.00000 -0.04904 -0.04896 1.89141 D40 -2.02598 -0.01059 0.00000 -0.09603 -0.09631 -2.12229 D41 0.35249 -0.00026 0.00000 -0.02531 -0.02511 0.32738 Item Value Threshold Converged? Maximum Force 0.010590 0.000450 NO RMS Force 0.003242 0.000300 NO Maximum Displacement 0.121038 0.001800 NO RMS Displacement 0.034846 0.001200 NO Predicted change in Energy=-7.975276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246928 -0.140232 -0.054446 2 1 0 -0.334226 -0.389768 1.011480 3 1 0 0.766172 -0.224277 -0.475325 4 6 0 -1.168717 0.655130 -0.677091 5 1 0 -0.937643 1.102365 -1.654487 6 1 0 -2.090133 0.962598 -0.171792 7 1 0 -2.465940 -3.255949 -0.040830 8 6 0 -2.040445 -2.415949 -0.618049 9 6 0 -2.944963 -1.594296 -1.290229 10 1 0 -4.007769 -1.899474 -1.265350 11 6 0 -0.684885 -2.204589 -0.569828 12 1 0 -0.129101 -1.999606 -1.499257 13 1 0 -0.059508 -2.753227 0.148605 14 6 0 -2.641971 -0.390546 -1.895058 15 1 0 -1.948548 -0.337317 -2.746394 16 1 0 -3.464655 0.331946 -2.029511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098220 0.000000 3 H 1.100261 1.857108 0.000000 4 C 1.367473 2.153940 2.134915 0.000000 5 H 2.140389 3.114154 2.460363 1.099417 0.000000 6 H 2.151141 2.512416 3.107939 1.094930 1.883124 7 H 3.825166 3.723782 4.452682 4.169431 4.892288 8 C 2.951820 3.109977 3.563832 3.192949 3.830001 9 C 3.304672 3.683029 4.039003 2.931025 3.381419 10 H 4.324945 4.578000 5.120639 3.864230 4.311397 11 C 2.172324 2.432503 2.456855 2.902342 3.489457 12 H 2.357676 2.989558 2.236459 2.967218 3.209371 13 H 2.627565 2.531000 2.732513 3.678181 4.346015 14 C 3.030964 3.711287 3.695772 2.178844 2.278463 15 H 3.190758 4.090281 3.541220 2.423861 2.070477 16 H 3.804945 4.423583 4.541451 2.684180 2.668329 6 7 8 9 10 6 H 0.000000 7 H 4.237277 0.000000 8 C 3.408254 1.104458 0.000000 9 C 2.918791 2.133436 1.394665 0.000000 10 H 3.614506 2.390964 2.134504 1.106034 0.000000 11 C 3.487725 2.134796 1.372786 2.449364 3.408578 12 H 3.792422 3.027577 2.145485 2.852551 3.887005 13 H 4.246580 2.465670 2.150727 3.426253 4.279828 14 C 2.259463 3.417555 2.468774 1.380810 2.130446 15 H 2.887629 4.013250 2.976409 2.166392 2.978962 16 H 2.395444 4.221999 3.401695 2.127681 2.420362 11 12 13 14 15 11 C 0.000000 12 H 1.102158 0.000000 13 H 1.099203 1.813350 0.000000 14 C 2.979458 3.010025 4.053139 0.000000 15 H 3.133845 2.762054 4.217358 1.099291 0.000000 16 H 4.036311 4.104050 5.085028 1.103124 1.805662 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.717621 0.392673 -0.194017 2 1 0 1.787108 0.972971 -1.123808 3 1 0 2.273180 0.806442 0.660807 4 6 0 1.398264 -0.936923 -0.206985 5 1 0 1.582949 -1.555012 0.683282 6 1 0 1.075000 -1.436413 -1.126159 7 1 0 -1.868261 1.591410 -0.773997 8 6 0 -1.182388 0.943266 -0.200137 9 6 0 -1.486077 -0.417504 -0.165925 10 1 0 -2.435848 -0.727368 -0.640509 11 6 0 -0.063358 1.504931 0.362753 12 1 0 0.211199 1.256308 1.400808 13 1 0 0.228666 2.535399 0.115561 14 6 0 -0.661742 -1.413492 0.318961 15 1 0 -0.364775 -1.444918 1.376914 16 1 0 -0.823135 -2.436534 -0.060799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4144892 3.5341046 2.1815737 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 122.7406109249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.403311 Diff= 0.507D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 4.025958 Diff=-0.538D+01 RMSDP= 0.597D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.656453 Diff=-0.370D+00 RMSDP= 0.262D-02. It= 4 PL= 0.152D-02 DiagD=F ESCF= 3.606288 Diff=-0.502D-01 RMSDP= 0.339D-03. It= 5 PL= 0.652D-03 DiagD=F ESCF= 3.619139 Diff= 0.129D-01 RMSDP= 0.194D-03. It= 6 PL= 0.366D-03 DiagD=F ESCF= 3.618923 Diff=-0.215D-03 RMSDP= 0.239D-03. It= 7 PL= 0.119D-03 DiagD=F ESCF= 3.618707 Diff=-0.216D-03 RMSDP= 0.606D-04. It= 8 PL= 0.747D-04 DiagD=F ESCF= 3.618775 Diff= 0.676D-04 RMSDP= 0.462D-04. 3-point extrapolation. It= 9 PL= 0.503D-04 DiagD=F ESCF= 3.618765 Diff=-0.103D-04 RMSDP= 0.106D-03. It= 10 PL= 0.182D-03 DiagD=F ESCF= 3.618759 Diff=-0.603D-05 RMSDP= 0.546D-04. It= 11 PL= 0.592D-04 DiagD=F ESCF= 3.618770 Diff= 0.117D-04 RMSDP= 0.417D-04. It= 12 PL= 0.407D-04 DiagD=F ESCF= 3.618762 Diff=-0.834D-05 RMSDP= 0.106D-03. It= 13 PL= 0.614D-05 DiagD=F ESCF= 3.618729 Diff=-0.325D-04 RMSDP= 0.707D-05. 4-point extrapolation. It= 14 PL= 0.409D-05 DiagD=F ESCF= 3.618750 Diff= 0.210D-04 RMSDP= 0.539D-05. It= 15 PL= 0.464D-05 DiagD=F ESCF= 3.618751 Diff= 0.772D-06 RMSDP= 0.321D-04. It= 16 PL= 0.326D-05 DiagD=F ESCF= 3.618748 Diff=-0.363D-05 RMSDP= 0.402D-05. It= 17 PL= 0.241D-05 DiagD=F ESCF= 3.618750 Diff= 0.263D-05 RMSDP= 0.307D-05. 3-point extrapolation. It= 18 PL= 0.191D-05 DiagD=F ESCF= 3.618750 Diff=-0.455D-07 RMSDP= 0.743D-05. It= 19 PL= 0.742D-05 DiagD=F ESCF= 3.618750 Diff=-0.235D-07 RMSDP= 0.357D-05. It= 20 PL= 0.225D-05 DiagD=F ESCF= 3.618750 Diff= 0.463D-07 RMSDP= 0.273D-05. It= 21 PL= 0.172D-05 DiagD=F ESCF= 3.618750 Diff=-0.360D-07 RMSDP= 0.782D-05. It= 22 PL= 0.621D-06 DiagD=F ESCF= 3.618750 Diff=-0.172D-06 RMSDP= 0.262D-06. It= 23 PL= 0.370D-06 DiagD=F ESCF= 3.618750 Diff= 0.122D-06 RMSDP= 0.197D-06. 3-point extrapolation. It= 24 PL= 0.223D-06 DiagD=F ESCF= 3.618750 Diff=-0.183D-09 RMSDP= 0.402D-06. It= 25 PL= 0.757D-06 DiagD=F ESCF= 3.618750 Diff=-0.164D-09 RMSDP= 0.242D-06. It= 26 PL= 0.275D-06 DiagD=F ESCF= 3.618750 Diff= 0.281D-09 RMSDP= 0.183D-06. It= 27 PL= 0.177D-06 DiagD=F ESCF= 3.618750 Diff=-0.157D-09 RMSDP= 0.362D-06. It= 28 PL= 0.525D-07 DiagD=F ESCF= 3.618750 Diff=-0.416D-09 RMSDP= 0.553D-07. Energy= 0.132989223423 NIter= 29. Dipole moment= 0.079308 -0.013260 0.101433 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001115328 -0.001141792 0.002331081 2 1 -0.001038255 -0.001059860 0.000072727 3 1 0.000242926 -0.002035436 0.000561354 4 6 -0.007581071 -0.008005068 -0.005451971 5 1 0.003256276 0.008341668 0.004453789 6 1 0.001689151 0.007744573 0.004425680 7 1 -0.000837908 0.003464213 0.005476837 8 6 -0.001852152 -0.001139449 -0.003240295 9 6 0.000611255 0.001013432 -0.000128200 10 1 -0.001643294 0.005039608 0.009686055 11 6 0.011880404 -0.010677801 -0.012138950 12 1 -0.001837806 0.009593473 -0.000327136 13 1 -0.001868516 0.001359608 0.004557462 14 6 -0.011529911 -0.014495506 -0.021047530 15 1 0.012015966 0.000436832 0.008147143 16 1 -0.000391739 0.001561503 0.002621955 ------------------------------------------------------------------- Cartesian Forces: Max 0.021047530 RMS 0.006551563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008762391 RMS 0.002565923 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.10309 -0.00152 -0.00007 0.00371 0.00520 Eigenvalues --- 0.00957 0.01135 0.01208 0.01413 0.01653 Eigenvalues --- 0.01834 0.02045 0.02873 0.03218 0.03256 Eigenvalues --- 0.03904 0.04537 0.04831 0.05355 0.05550 Eigenvalues --- 0.06266 0.06533 0.07158 0.07617 0.08169 Eigenvalues --- 0.10323 0.10685 0.13496 0.27506 0.29911 Eigenvalues --- 0.31406 0.33437 0.34470 0.35712 0.37066 Eigenvalues --- 0.39116 0.40236 0.40702 0.41218 0.42570 Eigenvalues --- 0.63851 0.748791000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00006 0.00064 -0.13295 0.60251 0.03784 R6 R7 R8 R9 R10 1 -0.00406 0.00406 0.43177 0.06380 0.07580 R11 R12 R13 R14 R15 1 0.00588 0.07743 -0.08701 0.00605 -0.06833 R16 R17 R18 R19 A1 1 -0.02080 0.00890 -0.00761 0.00943 -0.01920 A2 A3 A4 A5 A6 1 0.02571 0.02354 -0.01611 0.05165 0.03028 A7 A8 A9 A10 A11 1 0.01923 -0.19692 -0.12278 0.04205 0.04492 A12 A13 A14 A15 A16 1 0.14903 -0.06716 -0.02971 0.01267 0.01465 A17 A18 A19 A20 A21 1 -0.02816 0.01615 0.01135 0.06636 -0.03559 A22 A23 A24 A25 A26 1 0.16445 -0.02607 -0.01968 -0.03611 -0.07636 A27 A28 A29 A30 A31 1 0.01916 -0.03315 -0.05865 -0.05977 0.03352 A32 A33 A34 A35 A36 1 -0.02847 -0.09330 0.03681 0.03545 0.00467 A37 D1 D2 D3 D4 1 0.02167 0.17340 0.00345 0.08353 0.01297 D5 D6 D7 D8 D9 1 -0.15698 -0.07691 0.07943 -0.09052 -0.01045 D10 D11 D12 D13 D14 1 0.05179 -0.11816 -0.03809 0.01042 0.02714 D15 D16 D17 D18 D19 1 -0.00796 0.00876 0.01510 0.03181 -0.00385 D20 D21 D22 D23 D24 1 -0.00464 -0.00741 0.02846 0.01966 0.07167 D25 D26 D27 D28 D29 1 0.06287 0.03852 0.23812 0.02791 -0.00690 D30 D31 D32 D33 D34 1 0.19270 -0.01752 -0.01653 -0.03448 0.01221 D35 D36 D37 D38 D39 1 -0.12095 -0.01665 -0.02717 -0.04513 0.00157 D40 D41 1 -0.13160 -0.02730 RFO step: Lambda0=3.795724069D-06 Lambda=-1.91757681D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.03483370 RMS(Int)= 0.00086165 Iteration 2 RMS(Cart)= 0.00087885 RMS(Int)= 0.00035330 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00035330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07533 0.00039 0.00000 0.00059 0.00059 2.07593 R2 2.07919 0.00016 0.00000 0.00084 0.00084 2.08003 R3 2.58415 0.00180 0.00000 0.00611 0.00628 2.59043 R4 4.10510 -0.00308 0.00000 -0.03925 -0.03895 4.06615 R5 4.45536 -0.00147 0.00000 0.00114 0.00083 4.45619 R6 2.07760 0.00019 0.00000 0.00092 0.00123 2.07883 R7 2.06912 0.00072 0.00000 0.00085 0.00103 2.07014 R8 4.11742 -0.00148 0.00000 -0.01966 -0.02029 4.09713 R9 4.30567 0.00513 0.00000 0.04910 0.04923 4.35490 R10 4.26977 0.00334 0.00000 0.04527 0.04545 4.31522 R11 2.08712 0.00055 0.00000 -0.00069 -0.00069 2.08643 R12 2.63554 0.00021 0.00000 -0.00293 -0.00311 2.63243 R13 2.59419 0.00307 0.00000 0.02670 0.02678 2.62097 R14 2.09010 0.00041 0.00000 -0.00037 -0.00037 2.08973 R15 2.60935 -0.00105 0.00000 0.00409 0.00381 2.61316 R16 2.08278 0.00088 0.00000 0.00197 0.00242 2.08520 R17 2.07719 0.00124 0.00000 -0.00112 -0.00112 2.07607 R18 2.07736 0.00129 0.00000 0.00094 0.00094 2.07830 R19 2.08460 0.00100 0.00000 -0.00265 -0.00265 2.08195 A1 2.01210 -0.00029 0.00000 0.00030 0.00028 2.01238 A2 2.11824 0.00016 0.00000 0.00009 0.00007 2.11832 A3 1.56912 -0.00126 0.00000 -0.00026 0.00010 1.56922 A4 2.00377 -0.00003 0.00000 0.01226 0.01207 2.01583 A5 2.08396 0.00027 0.00000 -0.00302 -0.00297 2.08099 A6 1.59309 -0.00240 0.00000 -0.01600 -0.01617 1.57692 A7 1.22316 -0.00129 0.00000 0.00038 0.00076 1.22392 A8 1.88472 0.00302 0.00000 0.02160 0.02130 1.90602 A9 1.78581 0.00071 0.00000 -0.00685 -0.00703 1.77877 A10 2.09407 -0.00021 0.00000 -0.00288 -0.00311 2.09096 A11 2.11819 0.00029 0.00000 -0.00028 -0.00053 2.11765 A12 2.01659 -0.00225 0.00000 -0.02288 -0.02353 1.99306 A13 2.06339 -0.00056 0.00000 -0.00281 -0.00347 2.05991 A14 2.03768 -0.00018 0.00000 0.00734 0.00757 2.04524 A15 2.07049 -0.00036 0.00000 -0.00144 -0.00118 2.06932 A16 2.17322 0.00051 0.00000 -0.00631 -0.00683 2.16638 A17 2.03735 -0.00016 0.00000 0.00481 0.00531 2.04266 A18 2.19247 0.00035 0.00000 -0.00934 -0.01036 2.18211 A19 2.05020 -0.00025 0.00000 0.00421 0.00470 2.05490 A20 1.93235 -0.00477 0.00000 -0.04015 -0.04084 1.89150 A21 1.77680 -0.00104 0.00000 -0.00715 -0.00731 1.76949 A22 2.09088 -0.00075 0.00000 -0.00775 -0.00755 2.08333 A23 2.10355 -0.00002 0.00000 -0.00405 -0.00489 2.09866 A24 1.93595 0.00451 0.00000 0.03493 0.03487 1.97082 A25 1.89853 -0.00145 0.00000 -0.01562 -0.01580 1.88273 A26 1.55395 -0.00327 0.00000 -0.01879 -0.01892 1.53502 A27 1.83182 -0.00149 0.00000 -0.01755 -0.01766 1.81416 A28 0.85579 -0.00086 0.00000 -0.01042 -0.01041 0.84539 A29 2.33104 -0.00087 0.00000 -0.00429 -0.00554 2.32549 A30 1.13537 -0.00166 0.00000 0.00168 0.00232 1.13769 A31 1.71285 -0.00174 0.00000 -0.03238 -0.03211 1.68074 A32 1.81481 -0.00154 0.00000 -0.02501 -0.02544 1.78937 A33 1.99062 -0.00264 0.00000 -0.01046 -0.01112 1.97950 A34 1.45339 -0.00174 0.00000 -0.00977 -0.00943 1.44396 A35 2.11747 -0.00008 0.00000 -0.00407 -0.00449 2.11298 A36 2.04959 0.00002 0.00000 0.00858 0.00825 2.05784 A37 1.92232 0.00428 0.00000 0.03010 0.02963 1.95194 D1 2.86705 -0.00193 0.00000 -0.02929 -0.02913 2.83792 D2 -0.14049 0.00228 0.00000 0.02365 0.02359 -0.11690 D3 -1.77381 0.00070 0.00000 -0.00214 -0.00208 -1.77589 D4 0.13401 -0.00226 0.00000 -0.02192 -0.02186 0.11215 D5 -2.87353 0.00196 0.00000 0.03103 0.03086 -2.84267 D6 1.77633 0.00037 0.00000 0.00524 0.00519 1.78152 D7 -1.64822 -0.00137 0.00000 -0.01475 -0.01422 -1.66244 D8 1.62743 0.00285 0.00000 0.03819 0.03850 1.66593 D9 -0.00589 0.00126 0.00000 0.01240 0.01283 0.00693 D10 -1.15592 -0.00116 0.00000 -0.01858 -0.01888 -1.17480 D11 2.11973 0.00305 0.00000 0.03437 0.03384 2.15357 D12 0.48641 0.00147 0.00000 0.00858 0.00816 0.49457 D13 1.48646 -0.00255 0.00000 -0.04604 -0.04582 1.44064 D14 -0.77075 0.00092 0.00000 -0.01311 -0.01330 -0.78406 D15 -2.78455 -0.00289 0.00000 -0.04588 -0.04561 -2.83016 D16 1.24142 0.00059 0.00000 -0.01295 -0.01310 1.22832 D17 -0.66277 -0.00287 0.00000 -0.05057 -0.05060 -0.71337 D18 -2.91998 0.00061 0.00000 -0.01764 -0.01809 -2.93807 D19 0.61571 0.00179 0.00000 0.03816 0.03829 0.65400 D20 -1.52960 0.00346 0.00000 0.05307 0.05305 -1.47655 D21 2.82314 0.00006 0.00000 0.02850 0.02869 2.85183 D22 -0.09064 -0.00109 0.00000 -0.00616 -0.00633 -0.09697 D23 2.96292 -0.00191 0.00000 -0.01026 -0.01065 2.95227 D24 3.11644 -0.00056 0.00000 0.00125 0.00131 3.11776 D25 -0.11318 -0.00139 0.00000 -0.00285 -0.00300 -0.11619 D26 -2.23633 0.00396 0.00000 0.05758 0.05712 -2.17921 D27 2.35571 0.00668 0.00000 0.06337 0.06332 2.41903 D28 -0.16847 -0.00167 0.00000 0.00949 0.00947 -0.15900 D29 0.83864 0.00344 0.00000 0.05033 0.04967 0.88831 D30 -0.85251 0.00616 0.00000 0.05613 0.05587 -0.79664 D31 2.90650 -0.00220 0.00000 0.00225 0.00202 2.90852 D32 -0.65004 -0.00279 0.00000 -0.05142 -0.05136 -0.70140 D33 -0.36000 -0.00498 0.00000 -0.08426 -0.08417 -0.44417 D34 -1.16157 -0.00253 0.00000 -0.04406 -0.04376 -1.20533 D35 1.10792 -0.00794 0.00000 -0.08763 -0.08757 1.02035 D36 -2.72560 0.00028 0.00000 -0.02196 -0.02153 -2.74713 D37 2.40294 -0.00362 0.00000 -0.05553 -0.05569 2.34725 D38 2.69297 -0.00580 0.00000 -0.08836 -0.08849 2.60448 D39 1.89141 -0.00335 0.00000 -0.04817 -0.04809 1.84332 D40 -2.12229 -0.00876 0.00000 -0.09174 -0.09189 -2.21418 D41 0.32738 -0.00055 0.00000 -0.02607 -0.02586 0.30152 Item Value Threshold Converged? Maximum Force 0.008762 0.000450 NO RMS Force 0.002566 0.000300 NO Maximum Displacement 0.117423 0.001800 NO RMS Displacement 0.035140 0.001200 NO Predicted change in Energy=-6.515833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279708 -0.162407 -0.055794 2 1 0 -0.379733 -0.429608 1.005043 3 1 0 0.738980 -0.237769 -0.465853 4 6 0 -1.192535 0.650709 -0.676016 5 1 0 -0.934948 1.133846 -1.630152 6 1 0 -2.107439 0.972500 -0.166641 7 1 0 -2.453563 -3.223126 0.011430 8 6 0 -2.038150 -2.407464 -0.605943 9 6 0 -2.946220 -1.589693 -1.274650 10 1 0 -4.013935 -1.871665 -1.216690 11 6 0 -0.665747 -2.207073 -0.603681 12 1 0 -0.150496 -1.979956 -1.552634 13 1 0 -0.028876 -2.746874 0.110426 14 6 0 -2.627166 -0.404850 -1.912272 15 1 0 -1.886411 -0.379240 -2.724777 16 1 0 -3.433315 0.329480 -2.069356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098534 0.000000 3 H 1.100706 1.857917 0.000000 4 C 1.370797 2.157242 2.136425 0.000000 5 H 2.142012 3.113986 2.457429 1.100067 0.000000 6 H 2.154275 2.514700 3.107472 1.095473 1.882188 7 H 3.754752 3.618256 4.396872 4.131509 4.897366 8 C 2.904318 3.042620 3.526989 3.173704 3.847978 9 C 3.260835 3.623486 4.007811 2.907435 3.404301 10 H 4.267750 4.497004 5.081690 3.822956 4.322523 11 C 2.151713 2.414369 2.422894 2.906829 3.505404 12 H 2.358116 2.999640 2.237739 2.962212 3.212031 13 H 2.601925 2.508617 2.686504 3.676433 4.348628 14 C 3.002640 3.682702 3.667558 2.168109 2.304512 15 H 3.122816 4.022955 3.466328 2.395763 2.095928 16 H 3.773807 4.399148 4.505668 2.658135 2.661154 6 7 8 9 10 6 H 0.000000 7 H 4.213643 0.000000 8 C 3.409097 1.104093 0.000000 9 C 2.914802 2.136543 1.393022 0.000000 10 H 3.581425 2.401976 2.136310 1.105840 0.000000 11 C 3.518403 2.146394 1.386957 2.455995 3.420327 12 H 3.803630 3.048916 2.154583 2.836486 3.879529 13 H 4.269769 2.472998 2.159992 3.430510 4.290445 14 C 2.283514 3.416643 2.462498 1.382827 2.135066 15 H 2.901743 3.987001 2.937035 2.165932 3.004666 16 H 2.406605 4.232091 3.402782 2.133552 2.430884 11 12 13 14 15 11 C 0.000000 12 H 1.103439 0.000000 13 H 1.098608 1.835408 0.000000 14 C 2.967757 2.957058 4.040729 0.000000 15 H 3.054511 2.636212 4.134549 1.099790 0.000000 16 H 4.030104 4.046900 5.079922 1.101723 1.823396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.676987 0.419492 -0.209242 2 1 0 1.714144 1.000810 -1.140620 3 1 0 2.238296 0.847674 0.635237 4 6 0 1.399089 -0.922822 -0.216461 5 1 0 1.643235 -1.536456 0.663309 6 1 0 1.099080 -1.437507 -1.135785 7 1 0 -1.846952 1.559174 -0.826611 8 6 0 -1.183574 0.921697 -0.216222 9 6 0 -1.467990 -0.441490 -0.179658 10 1 0 -2.391973 -0.775973 -0.686865 11 6 0 -0.081615 1.503229 0.393005 12 1 0 0.178303 1.218205 1.426824 13 1 0 0.205336 2.535178 0.148711 14 6 0 -0.636242 -1.411898 0.348277 15 1 0 -0.312563 -1.371749 1.398590 16 1 0 -0.766837 -2.448603 -0.000979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3968809 3.5886774 2.2181169 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.0068469429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.236472 Diff= 0.490D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.852730 Diff=-0.538D+01 RMSDP= 0.592D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.486675 Diff=-0.366D+00 RMSDP= 0.253D-02. It= 4 PL= 0.152D-02 DiagD=F ESCF= 3.438784 Diff=-0.479D-01 RMSDP= 0.257D-03. It= 5 PL= 0.671D-03 DiagD=F ESCF= 3.451332 Diff= 0.125D-01 RMSDP= 0.118D-03. It= 6 PL= 0.323D-03 DiagD=F ESCF= 3.451237 Diff=-0.950D-04 RMSDP= 0.106D-03. It= 7 PL= 0.734D-04 DiagD=F ESCF= 3.451185 Diff=-0.522D-04 RMSDP= 0.106D-04. It= 8 PL= 0.417D-04 DiagD=F ESCF= 3.451207 Diff= 0.221D-04 RMSDP= 0.695D-05. It= 9 PL= 0.247D-04 DiagD=F ESCF= 3.451207 Diff=-0.253D-06 RMSDP= 0.118D-04. It= 10 PL= 0.531D-05 DiagD=F ESCF= 3.451207 Diff=-0.454D-06 RMSDP= 0.181D-05. It= 11 PL= 0.328D-05 DiagD=F ESCF= 3.451207 Diff= 0.224D-06 RMSDP= 0.138D-05. 3-point extrapolation. It= 12 PL= 0.208D-05 DiagD=F ESCF= 3.451207 Diff=-0.928D-08 RMSDP= 0.300D-05. It= 13 PL= 0.709D-05 DiagD=F ESCF= 3.451207 Diff=-0.626D-08 RMSDP= 0.166D-05. It= 14 PL= 0.246D-05 DiagD=F ESCF= 3.451207 Diff= 0.119D-07 RMSDP= 0.126D-05. It= 15 PL= 0.160D-05 DiagD=F ESCF= 3.451207 Diff=-0.775D-08 RMSDP= 0.300D-05. It= 16 PL= 0.293D-06 DiagD=F ESCF= 3.451207 Diff=-0.268D-07 RMSDP= 0.266D-06. It= 17 PL= 0.195D-06 DiagD=F ESCF= 3.451207 Diff= 0.164D-07 RMSDP= 0.205D-06. 3-point extrapolation. It= 18 PL= 0.133D-06 DiagD=F ESCF= 3.451207 Diff=-0.208D-09 RMSDP= 0.523D-06. It= 19 PL= 0.526D-06 DiagD=F ESCF= 3.451207 Diff=-0.961D-10 RMSDP= 0.237D-06. It= 20 PL= 0.148D-06 DiagD=F ESCF= 3.451207 Diff= 0.191D-09 RMSDP= 0.181D-06. It= 21 PL= 0.117D-06 DiagD=F ESCF= 3.451207 Diff=-0.150D-09 RMSDP= 0.445D-06. It= 22 PL= 0.408D-07 DiagD=F ESCF= 3.451207 Diff=-0.596D-09 RMSDP= 0.368D-07. Energy= 0.126831995655 NIter= 23. Dipole moment= 0.106318 -0.014375 0.088586 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089623 -0.004001847 0.001858759 2 1 -0.000960679 -0.000103011 0.000153865 3 1 0.000501982 -0.001006201 0.000917962 4 6 -0.008827139 -0.007448055 -0.006282579 5 1 0.002249113 0.006996231 0.004408648 6 1 0.001810739 0.006651219 0.003907963 7 1 -0.000187978 0.003199805 0.004010977 8 6 0.010190657 -0.000440434 -0.003108709 9 6 0.000971206 0.001027414 0.000482838 10 1 -0.000829733 0.004739401 0.008406720 11 6 -0.004356005 -0.005813002 -0.010738757 12 1 -0.001717737 0.006198766 0.001326849 13 1 -0.001362715 0.000950383 0.002435350 14 6 -0.005690675 -0.012387080 -0.015646184 15 1 0.008414194 0.000344947 0.006593955 16 1 -0.000115606 0.001091463 0.001272342 ------------------------------------------------------------------- Cartesian Forces: Max 0.015646184 RMS 0.005274788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010084337 RMS 0.002318225 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.10265 -0.00174 -0.00134 0.00365 0.00439 Eigenvalues --- 0.00936 0.01127 0.01199 0.01379 0.01640 Eigenvalues --- 0.01782 0.02046 0.02890 0.03180 0.03365 Eigenvalues --- 0.03853 0.04491 0.04893 0.05292 0.05526 Eigenvalues --- 0.06254 0.06510 0.07157 0.07601 0.08130 Eigenvalues --- 0.10311 0.10671 0.13421 0.27494 0.30299 Eigenvalues --- 0.31233 0.33335 0.34295 0.35710 0.37064 Eigenvalues --- 0.39114 0.40235 0.40723 0.41252 0.42566 Eigenvalues --- 0.63623 0.748851000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00010 0.00059 -0.13376 0.60387 0.04222 R6 R7 R8 R9 R10 1 -0.00527 0.00242 0.43441 0.05976 0.07182 R11 R12 R13 R14 R15 1 0.00584 0.07805 -0.08594 0.00610 -0.06750 R16 R17 R18 R19 A1 1 -0.02421 0.00878 -0.00758 0.00971 -0.01898 A2 A3 A4 A5 A6 1 0.02601 0.02193 -0.01652 0.05261 0.03294 A7 A8 A9 A10 A11 1 0.01585 -0.19907 -0.11993 0.04617 0.04587 A12 A13 A14 A15 A16 1 0.15113 -0.06342 -0.02992 0.01234 0.01503 A17 A18 A19 A20 A21 1 -0.02915 0.01816 0.01044 0.07110 -0.03673 A22 A23 A24 A25 A26 1 0.16013 -0.02535 -0.02539 -0.03566 -0.07498 A27 A28 A29 A30 A31 1 0.02262 -0.03138 -0.05512 -0.06092 0.03399 A32 A33 A34 A35 A36 1 -0.02450 -0.09289 0.03504 0.03280 0.00253 A37 D1 D2 D3 D4 1 0.01792 0.17550 0.00172 0.08431 0.01445 D5 D6 D7 D8 D9 1 -0.15932 -0.07674 0.07692 -0.09685 -0.01426 D10 D11 D12 D13 D14 1 0.05581 -0.11796 -0.03538 0.01432 0.02888 D15 D16 D17 D18 D19 1 -0.00449 0.01007 0.02239 0.03695 -0.00786 D20 D21 D22 D23 D24 1 -0.01017 -0.01107 0.03006 0.02321 0.07128 D25 D26 D27 D28 D29 1 0.06443 0.03472 0.23601 0.02689 -0.00867 D30 D31 D32 D33 D34 1 0.19262 -0.01650 -0.01198 -0.02667 0.01223 D35 D36 D37 D38 D39 1 -0.11473 -0.01578 -0.02077 -0.03546 0.00344 D40 D41 1 -0.12352 -0.02457 RFO step: Lambda0=8.319373716D-06 Lambda=-1.74947621D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.03420671 RMS(Int)= 0.00074747 Iteration 2 RMS(Cart)= 0.00080318 RMS(Int)= 0.00032264 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00032264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07593 0.00026 0.00000 0.00022 0.00022 2.07615 R2 2.08003 0.00019 0.00000 0.00091 0.00091 2.08094 R3 2.59043 0.00176 0.00000 0.00483 0.00499 2.59543 R4 4.06615 -0.00350 0.00000 -0.02467 -0.02474 4.04141 R5 4.45619 -0.00155 0.00000 -0.00275 -0.00258 4.45361 R6 2.07883 0.00005 0.00000 0.00034 0.00059 2.07941 R7 2.07014 0.00008 0.00000 0.00002 0.00016 2.07030 R8 4.09713 -0.00315 0.00000 -0.03064 -0.03118 4.06596 R9 4.35490 0.00358 0.00000 0.03277 0.03283 4.38773 R10 4.31522 0.00321 0.00000 0.04208 0.04231 4.35753 R11 2.08643 -0.00005 0.00000 0.00056 0.00056 2.08700 R12 2.63243 -0.00138 0.00000 0.00111 0.00094 2.63337 R13 2.62097 -0.01008 0.00000 -0.03592 -0.03584 2.58513 R14 2.08973 0.00003 0.00000 -0.00139 -0.00139 2.08834 R15 2.61316 -0.00220 0.00000 -0.00166 -0.00193 2.61124 R16 2.08520 -0.00030 0.00000 -0.00411 -0.00406 2.08114 R17 2.07607 0.00033 0.00000 0.00233 0.00233 2.07840 R18 2.07830 0.00080 0.00000 0.00059 0.00059 2.07889 R19 2.08195 0.00063 0.00000 -0.00115 -0.00115 2.08081 A1 2.01238 -0.00016 0.00000 0.00083 0.00080 2.01318 A2 2.11832 0.00019 0.00000 -0.00205 -0.00201 2.11631 A3 1.56922 -0.00059 0.00000 0.01015 0.01032 1.57954 A4 2.01583 0.00007 0.00000 0.01460 0.01459 2.03043 A5 2.08099 -0.00006 0.00000 -0.00334 -0.00338 2.07761 A6 1.57692 -0.00127 0.00000 -0.00154 -0.00143 1.57548 A7 1.22392 -0.00034 0.00000 0.00695 0.00716 1.23108 A8 1.90602 0.00177 0.00000 0.00304 0.00265 1.90868 A9 1.77877 0.00017 0.00000 -0.00957 -0.00985 1.76893 A10 2.09096 -0.00030 0.00000 -0.00499 -0.00525 2.08571 A11 2.11765 0.00013 0.00000 -0.00342 -0.00380 2.11385 A12 1.99306 -0.00319 0.00000 -0.01695 -0.01768 1.97539 A13 2.05991 -0.00044 0.00000 -0.00080 -0.00159 2.05832 A14 2.04524 -0.00025 0.00000 -0.00082 -0.00053 2.04472 A15 2.06932 -0.00069 0.00000 0.00830 0.00862 2.07794 A16 2.16638 0.00092 0.00000 -0.00801 -0.00868 2.15771 A17 2.04266 -0.00001 0.00000 0.00628 0.00683 2.04949 A18 2.18211 0.00015 0.00000 -0.01407 -0.01520 2.16691 A19 2.05490 -0.00017 0.00000 0.00737 0.00792 2.06282 A20 1.89150 -0.00248 0.00000 -0.02788 -0.02856 1.86294 A21 1.76949 -0.00143 0.00000 -0.01300 -0.01295 1.75654 A22 2.08333 -0.00001 0.00000 0.02449 0.02475 2.10808 A23 2.09866 -0.00087 0.00000 -0.00748 -0.00818 2.09048 A24 1.97082 0.00290 0.00000 0.00205 0.00188 1.97270 A25 1.88273 -0.00159 0.00000 -0.01945 -0.01959 1.86314 A26 1.53502 -0.00190 0.00000 -0.00515 -0.00511 1.52991 A27 1.81416 -0.00123 0.00000 -0.01251 -0.01267 1.80150 A28 0.84539 -0.00080 0.00000 -0.00788 -0.00797 0.83742 A29 2.32549 -0.00131 0.00000 -0.00899 -0.01017 2.31532 A30 1.13769 -0.00074 0.00000 0.01209 0.01254 1.15023 A31 1.68074 -0.00135 0.00000 -0.02742 -0.02724 1.65351 A32 1.78937 -0.00122 0.00000 -0.03056 -0.03079 1.75858 A33 1.97950 -0.00173 0.00000 0.00070 0.00024 1.97974 A34 1.44396 -0.00145 0.00000 -0.00333 -0.00300 1.44096 A35 2.11298 -0.00045 0.00000 -0.00004 -0.00029 2.11269 A36 2.05784 0.00052 0.00000 0.00686 0.00668 2.06452 A37 1.95194 0.00283 0.00000 0.01618 0.01593 1.96788 D1 2.83792 -0.00200 0.00000 -0.03238 -0.03220 2.80572 D2 -0.11690 0.00189 0.00000 0.02579 0.02574 -0.09116 D3 -1.77589 -0.00001 0.00000 -0.00671 -0.00670 -1.78259 D4 0.11215 -0.00188 0.00000 -0.01991 -0.01988 0.09227 D5 -2.84267 0.00201 0.00000 0.03825 0.03805 -2.80462 D6 1.78152 0.00011 0.00000 0.00575 0.00562 1.78713 D7 -1.66244 -0.00142 0.00000 -0.01838 -0.01821 -1.68065 D8 1.66593 0.00247 0.00000 0.03978 0.03972 1.70565 D9 0.00693 0.00057 0.00000 0.00728 0.00728 0.01422 D10 -1.17480 -0.00158 0.00000 -0.02271 -0.02278 -1.19757 D11 2.15357 0.00231 0.00000 0.03545 0.03516 2.18873 D12 0.49457 0.00041 0.00000 0.00295 0.00272 0.49729 D13 1.44064 -0.00268 0.00000 -0.05168 -0.05152 1.38912 D14 -0.78406 0.00041 0.00000 -0.02131 -0.02148 -0.80553 D15 -2.83016 -0.00285 0.00000 -0.05079 -0.05066 -2.88082 D16 1.22832 0.00025 0.00000 -0.02042 -0.02061 1.20771 D17 -0.71337 -0.00305 0.00000 -0.05437 -0.05433 -0.76769 D18 -2.93807 0.00005 0.00000 -0.02400 -0.02428 -2.96235 D19 0.65400 0.00088 0.00000 0.04085 0.04076 0.69476 D20 -1.47655 0.00229 0.00000 0.04584 0.04574 -1.43081 D21 2.85183 -0.00007 0.00000 0.03121 0.03131 2.88314 D22 -0.09697 -0.00088 0.00000 -0.00032 -0.00039 -0.09736 D23 2.95227 -0.00138 0.00000 -0.00529 -0.00551 2.94676 D24 3.11776 -0.00058 0.00000 0.00801 0.00817 3.12592 D25 -0.11619 -0.00108 0.00000 0.00305 0.00304 -0.11314 D26 -2.17921 0.00373 0.00000 0.06080 0.06028 -2.11894 D27 2.41903 0.00416 0.00000 0.05460 0.05491 2.47394 D28 -0.15900 -0.00074 0.00000 0.01616 0.01612 -0.14288 D29 0.88831 0.00344 0.00000 0.05199 0.05120 0.93950 D30 -0.79664 0.00387 0.00000 0.04579 0.04583 -0.75081 D31 2.90852 -0.00103 0.00000 0.00735 0.00704 2.91556 D32 -0.70140 -0.00292 0.00000 -0.05782 -0.05779 -0.75919 D33 -0.44417 -0.00437 0.00000 -0.09013 -0.08984 -0.53401 D34 -1.20533 -0.00265 0.00000 -0.04954 -0.04926 -1.25460 D35 1.02035 -0.00651 0.00000 -0.07702 -0.07700 0.94335 D36 -2.74713 -0.00044 0.00000 -0.03114 -0.03084 -2.77798 D37 2.34725 -0.00341 0.00000 -0.06287 -0.06302 2.28423 D38 2.60448 -0.00487 0.00000 -0.09518 -0.09507 2.50942 D39 1.84332 -0.00314 0.00000 -0.05460 -0.05449 1.78883 D40 -2.21418 -0.00701 0.00000 -0.08208 -0.08223 -2.29641 D41 0.30152 -0.00094 0.00000 -0.03619 -0.03607 0.26545 Item Value Threshold Converged? Maximum Force 0.010084 0.000450 NO RMS Force 0.002318 0.000300 NO Maximum Displacement 0.108522 0.001800 NO RMS Displacement 0.034508 0.001200 NO Predicted change in Energy=-5.524637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310239 -0.182820 -0.054711 2 1 0 -0.422352 -0.460962 1.002218 3 1 0 0.714951 -0.243856 -0.452044 4 6 0 -1.217706 0.640618 -0.675025 5 1 0 -0.934461 1.155971 -1.605088 6 1 0 -2.124035 0.975226 -0.158449 7 1 0 -2.431630 -3.187099 0.058494 8 6 0 -2.024129 -2.396382 -0.596022 9 6 0 -2.941871 -1.582246 -1.256954 10 1 0 -4.012420 -1.838435 -1.159263 11 6 0 -0.670244 -2.206617 -0.644918 12 1 0 -0.169398 -1.961371 -1.594578 13 1 0 -0.017764 -2.742805 0.059654 14 6 0 -2.606971 -0.421822 -1.928258 15 1 0 -1.832573 -0.421696 -2.709626 16 1 0 -3.398421 0.321104 -2.112990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098650 0.000000 3 H 1.101187 1.858890 0.000000 4 C 1.373440 2.158521 2.137096 0.000000 5 H 2.141421 3.110430 2.451446 1.100378 0.000000 6 H 2.154458 2.511078 3.103579 1.095558 1.881627 7 H 3.679512 3.515628 4.338698 4.082044 4.885824 8 C 2.851366 2.977568 3.486640 3.143235 3.850299 9 C 3.213918 3.564985 3.976370 2.872719 3.413023 10 H 4.203241 4.411124 5.038936 3.767043 4.317298 11 C 2.138621 2.412845 2.410062 2.899547 3.506956 12 H 2.356750 3.009745 2.244396 2.952097 3.209868 13 H 2.579175 2.501785 2.653951 3.664310 4.337298 14 C 2.973597 3.655378 3.639512 2.151611 2.321887 15 H 3.069712 3.970901 3.408545 2.376167 2.125004 16 H 3.745306 4.378714 4.471885 2.631606 2.650673 6 7 8 9 10 6 H 0.000000 7 H 4.179309 0.000000 8 C 3.401351 1.104392 0.000000 9 C 2.901075 2.136890 1.393520 0.000000 10 H 3.533315 2.408468 2.140524 1.105102 0.000000 11 C 3.531896 2.135091 1.367994 2.434074 3.401507 12 H 3.808763 3.058226 2.150901 2.818569 3.869551 13 H 4.278750 2.454414 2.139023 3.410389 4.273279 14 C 2.305904 3.409499 2.452233 1.381808 2.138559 15 H 2.923156 3.958385 2.898862 2.165104 3.026964 16 H 2.423255 4.237630 3.402146 2.136347 2.439303 11 12 13 14 15 11 C 0.000000 12 H 1.101293 0.000000 13 H 1.099840 1.835787 0.000000 14 C 2.929739 2.902295 4.005340 0.000000 15 H 2.966475 2.525883 4.043512 1.100104 0.000000 16 H 3.998445 3.988112 5.053391 1.101117 1.832923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.633030 0.471077 -0.220817 2 1 0 1.637019 1.049948 -1.154586 3 1 0 2.195661 0.918298 0.613481 4 6 0 1.409126 -0.883987 -0.223365 5 1 0 1.716398 -1.485633 0.645220 6 1 0 1.144522 -1.412344 -1.145899 7 1 0 -1.838024 1.502626 -0.873881 8 6 0 -1.187865 0.886760 -0.227597 9 6 0 -1.435535 -0.484258 -0.198166 10 1 0 -2.321331 -0.853394 -0.746211 11 6 0 -0.139701 1.481329 0.419896 12 1 0 0.128920 1.186662 1.446474 13 1 0 0.125281 2.523300 0.188101 14 6 0 -0.588597 -1.413470 0.375118 15 1 0 -0.255150 -1.309692 1.418321 16 1 0 -0.676045 -2.464471 0.058563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4169444 3.6569337 2.2700839 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.6237245007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.104469 Diff= 0.477D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.724004 Diff=-0.538D+01 RMSDP= 0.593D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.357937 Diff=-0.366D+00 RMSDP= 0.257D-02. It= 4 PL= 0.146D-02 DiagD=F ESCF= 3.309180 Diff=-0.488D-01 RMSDP= 0.324D-03. It= 5 PL= 0.635D-03 DiagD=F ESCF= 3.321657 Diff= 0.125D-01 RMSDP= 0.184D-03. It= 6 PL= 0.285D-03 DiagD=F ESCF= 3.321462 Diff=-0.195D-03 RMSDP= 0.222D-03. It= 7 PL= 0.817D-04 DiagD=F ESCF= 3.321272 Diff=-0.189D-03 RMSDP= 0.583D-04. It= 8 PL= 0.484D-04 DiagD=F ESCF= 3.321328 Diff= 0.557D-04 RMSDP= 0.444D-04. 3-point extrapolation. It= 9 PL= 0.315D-04 DiagD=F ESCF= 3.321318 Diff=-0.958D-05 RMSDP= 0.969D-04. It= 10 PL= 0.112D-03 DiagD=F ESCF= 3.321312 Diff=-0.643D-05 RMSDP= 0.532D-04. It= 11 PL= 0.375D-04 DiagD=F ESCF= 3.321324 Diff= 0.123D-04 RMSDP= 0.405D-04. It= 12 PL= 0.258D-04 DiagD=F ESCF= 3.321316 Diff=-0.800D-05 RMSDP= 0.100D-03. It= 13 PL= 0.575D-05 DiagD=F ESCF= 3.321287 Diff=-0.296D-04 RMSDP= 0.725D-05. 4-point extrapolation. It= 14 PL= 0.298D-05 DiagD=F ESCF= 3.321305 Diff= 0.188D-04 RMSDP= 0.555D-05. It= 15 PL= 0.365D-05 DiagD=F ESCF= 3.321306 Diff= 0.699D-06 RMSDP= 0.310D-04. It= 16 PL= 0.354D-05 DiagD=F ESCF= 3.321303 Diff=-0.346D-05 RMSDP= 0.380D-05. It= 17 PL= 0.194D-05 DiagD=F ESCF= 3.321305 Diff= 0.250D-05 RMSDP= 0.288D-05. 3-point extrapolation. It= 18 PL= 0.141D-05 DiagD=F ESCF= 3.321305 Diff=-0.407D-07 RMSDP= 0.662D-05. It= 19 PL= 0.536D-05 DiagD=F ESCF= 3.321305 Diff=-0.239D-07 RMSDP= 0.341D-05. It= 20 PL= 0.172D-05 DiagD=F ESCF= 3.321305 Diff= 0.464D-07 RMSDP= 0.260D-05. It= 21 PL= 0.125D-05 DiagD=F ESCF= 3.321305 Diff=-0.330D-07 RMSDP= 0.712D-05. It= 22 PL= 0.560D-06 DiagD=F ESCF= 3.321305 Diff=-0.146D-06 RMSDP= 0.302D-06. It= 23 PL= 0.334D-06 DiagD=F ESCF= 3.321305 Diff= 0.101D-06 RMSDP= 0.230D-06. 3-point extrapolation. It= 24 PL= 0.206D-06 DiagD=F ESCF= 3.321305 Diff=-0.259D-09 RMSDP= 0.462D-06. It= 25 PL= 0.696D-06 DiagD=F ESCF= 3.321305 Diff=-0.222D-09 RMSDP= 0.284D-06. It= 26 PL= 0.256D-06 DiagD=F ESCF= 3.321305 Diff= 0.414D-09 RMSDP= 0.216D-06. It= 27 PL= 0.170D-06 DiagD=F ESCF= 3.321305 Diff=-0.239D-09 RMSDP= 0.515D-06. It= 28 PL= 0.610D-07 DiagD=F ESCF= 3.321305 Diff=-0.788D-09 RMSDP= 0.442D-07. Energy= 0.122058105464 NIter= 29. Dipole moment= 0.131465 -0.018556 0.079574 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396567 -0.001722901 0.001264321 2 1 -0.000954294 -0.000203549 -0.000017862 3 1 0.000369556 -0.001022822 0.001084194 4 6 -0.006277299 -0.006028122 -0.004596982 5 1 0.001095170 0.005784623 0.003833166 6 1 0.001192521 0.005492671 0.003088912 7 1 -0.000323574 0.002633073 0.003482835 8 6 -0.010835078 -0.004510153 -0.002838911 9 6 -0.002127627 0.001896726 -0.000751839 10 1 -0.000315686 0.004465554 0.007362988 11 6 0.016888835 -0.003688292 -0.005905845 12 1 -0.001409331 0.005551553 -0.000316099 13 1 0.000016417 0.000386299 0.001565024 14 6 -0.004161920 -0.010110811 -0.013157027 15 1 0.006454234 0.000318361 0.005442290 16 1 -0.000008490 0.000757792 0.000460836 ------------------------------------------------------------------- Cartesian Forces: Max 0.016888835 RMS 0.004952588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012188266 RMS 0.002120234 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.10218 -0.00562 -0.00144 0.00353 0.00432 Eigenvalues --- 0.00954 0.01131 0.01209 0.01387 0.01653 Eigenvalues --- 0.01755 0.02027 0.02877 0.03231 0.03316 Eigenvalues --- 0.03823 0.04456 0.04830 0.05195 0.05515 Eigenvalues --- 0.06219 0.06512 0.07140 0.07612 0.08110 Eigenvalues --- 0.10296 0.10678 0.13362 0.27557 0.31046 Eigenvalues --- 0.31572 0.33262 0.34225 0.35709 0.37062 Eigenvalues --- 0.39111 0.40234 0.40749 0.41340 0.42563 Eigenvalues --- 0.63396 0.749341000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00014 0.00057 -0.13410 0.60437 0.04625 R6 R7 R8 R9 R10 1 -0.00648 0.00072 0.43701 0.05641 0.06840 R11 R12 R13 R14 R15 1 0.00585 0.07815 -0.08711 0.00615 -0.06680 R16 R17 R18 R19 A1 1 -0.02650 0.00864 -0.00760 0.00990 -0.01874 A2 A3 A4 A5 A6 1 0.02684 0.01970 -0.01831 0.05389 0.03395 A7 A8 A9 A10 A11 1 0.01334 -0.19913 -0.11698 0.05055 0.04752 A12 A13 A14 A15 A16 1 0.15323 -0.05903 -0.02987 0.01199 0.01513 A17 A18 A19 A20 A21 1 -0.02982 0.01952 0.00987 0.07562 -0.03760 A22 A23 A24 A25 A26 1 0.15623 -0.02511 -0.03082 -0.03443 -0.07498 A27 A28 A29 A30 A31 1 0.02589 -0.02972 -0.05113 -0.06268 0.03448 A32 A33 A34 A35 A36 1 -0.01985 -0.09277 0.03273 0.03102 0.00077 A37 D1 D2 D3 D4 1 0.01522 0.17702 -0.00039 0.08459 0.01569 D5 D6 D7 D8 D9 1 -0.16172 -0.07674 0.07541 -0.10200 -0.01702 D10 D11 D12 D13 D14 1 0.05861 -0.11880 -0.03382 0.01747 0.03114 D15 D16 D17 D18 D19 1 -0.00069 0.01299 0.02839 0.04206 -0.01190 D20 D21 D22 D23 D24 1 -0.01517 -0.01441 0.03163 0.02664 0.07088 D25 D26 D27 D28 D29 1 0.06589 0.03123 0.23388 0.02530 -0.01056 D30 D31 D32 D33 D34 1 0.19209 -0.01648 -0.00612 -0.01787 0.01295 D35 D36 D37 D38 D39 1 -0.10863 -0.01421 -0.01319 -0.02494 0.00589 D40 D41 1 -0.11569 -0.02128 RFO step: Lambda0=3.394121861D-05 Lambda=-1.81929551D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Iteration 1 RMS(Cart)= 0.03423279 RMS(Int)= 0.00085170 Iteration 2 RMS(Cart)= 0.00091622 RMS(Int)= 0.00032628 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00032628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 0.00013 0.00000 0.00053 0.00053 2.07668 R2 2.08094 0.00001 0.00000 0.00016 0.00016 2.08110 R3 2.59543 0.00222 0.00000 0.00453 0.00472 2.60015 R4 4.04141 -0.00262 0.00000 -0.02297 -0.02247 4.01894 R5 4.45361 -0.00028 0.00000 0.01038 0.00997 4.46358 R6 2.07941 -0.00028 0.00000 0.00060 0.00087 2.08029 R7 2.07030 0.00078 0.00000 0.00168 0.00184 2.07214 R8 4.06596 -0.00062 0.00000 -0.00706 -0.00772 4.05824 R9 4.38773 0.00312 0.00000 0.03120 0.03134 4.41907 R10 4.35753 0.00177 0.00000 0.03923 0.03937 4.39690 R11 2.08700 0.00030 0.00000 -0.00223 -0.00223 2.08477 R12 2.63337 0.00120 0.00000 -0.00211 -0.00229 2.63108 R13 2.58513 0.01219 0.00000 0.04954 0.04961 2.63475 R14 2.08834 -0.00008 0.00000 -0.00087 -0.00087 2.08747 R15 2.61124 -0.00070 0.00000 -0.00318 -0.00346 2.60777 R16 2.08114 0.00039 0.00000 0.00442 0.00487 2.08601 R17 2.07840 0.00082 0.00000 -0.00187 -0.00187 2.07653 R18 2.07889 0.00068 0.00000 0.00101 0.00101 2.07990 R19 2.08081 0.00044 0.00000 -0.00161 -0.00161 2.07919 A1 2.01318 -0.00024 0.00000 -0.00065 -0.00063 2.01254 A2 2.11631 -0.00015 0.00000 -0.00286 -0.00289 2.11342 A3 1.57954 -0.00038 0.00000 0.00640 0.00685 1.58639 A4 2.03043 0.00032 0.00000 0.01765 0.01738 2.04780 A5 2.07761 0.00037 0.00000 0.00142 0.00145 2.07906 A6 1.57548 -0.00164 0.00000 -0.00625 -0.00643 1.56905 A7 1.23108 -0.00055 0.00000 0.01456 0.01495 1.24603 A8 1.90868 0.00187 0.00000 0.00455 0.00420 1.91288 A9 1.76893 0.00025 0.00000 -0.02254 -0.02266 1.74626 A10 2.08571 -0.00016 0.00000 0.00113 0.00115 2.08686 A11 2.11385 0.00012 0.00000 -0.00147 -0.00161 2.11224 A12 1.97539 -0.00041 0.00000 -0.00997 -0.01081 1.96457 A13 2.05832 -0.00062 0.00000 -0.00806 -0.00856 2.04976 A14 2.04472 0.00027 0.00000 0.01170 0.01193 2.05664 A15 2.07794 0.00024 0.00000 -0.00192 -0.00165 2.07628 A16 2.15771 -0.00056 0.00000 -0.01079 -0.01141 2.14630 A17 2.04949 -0.00001 0.00000 0.00484 0.00535 2.05484 A18 2.16691 0.00013 0.00000 -0.01141 -0.01246 2.15445 A19 2.06282 -0.00017 0.00000 0.00649 0.00701 2.06984 A20 1.86294 -0.00414 0.00000 -0.03327 -0.03372 1.82922 A21 1.75654 -0.00011 0.00000 0.00382 0.00401 1.76055 A22 2.10808 -0.00124 0.00000 -0.01943 -0.01932 2.08876 A23 2.09048 0.00054 0.00000 0.00106 0.00092 2.09140 A24 1.97270 0.00258 0.00000 0.02805 0.02796 2.00067 A25 1.86314 -0.00089 0.00000 -0.02153 -0.02184 1.84130 A26 1.52991 -0.00187 0.00000 -0.00526 -0.00528 1.52464 A27 1.80150 -0.00080 0.00000 -0.01111 -0.01109 1.79041 A28 0.83742 -0.00056 0.00000 -0.00882 -0.00882 0.82859 A29 2.31532 -0.00056 0.00000 -0.01154 -0.01291 2.30242 A30 1.15023 -0.00043 0.00000 0.01674 0.01732 1.16755 A31 1.65351 -0.00136 0.00000 -0.03013 -0.02998 1.62353 A32 1.75858 -0.00157 0.00000 -0.03620 -0.03651 1.72207 A33 1.97974 -0.00133 0.00000 0.00160 0.00097 1.98071 A34 1.44096 -0.00061 0.00000 0.00198 0.00232 1.44328 A35 2.11269 0.00017 0.00000 -0.00224 -0.00241 2.11028 A36 2.06452 -0.00024 0.00000 0.00773 0.00746 2.07197 A37 1.96788 0.00214 0.00000 0.01627 0.01601 1.98389 D1 2.80572 -0.00157 0.00000 -0.02075 -0.02059 2.78513 D2 -0.09116 0.00170 0.00000 0.02030 0.02024 -0.07092 D3 -1.78259 0.00057 0.00000 -0.00209 -0.00201 -1.78460 D4 0.09227 -0.00147 0.00000 -0.01501 -0.01496 0.07730 D5 -2.80462 0.00179 0.00000 0.02604 0.02587 -2.77875 D6 1.78713 0.00066 0.00000 0.00366 0.00362 1.79075 D7 -1.68065 -0.00081 0.00000 -0.01084 -0.01037 -1.69102 D8 1.70565 0.00245 0.00000 0.03020 0.03046 1.73611 D9 0.01422 0.00132 0.00000 0.00782 0.00821 0.02243 D10 -1.19757 -0.00099 0.00000 -0.02003 -0.02025 -1.21782 D11 2.18873 0.00228 0.00000 0.02102 0.02058 2.20931 D12 0.49729 0.00115 0.00000 -0.00137 -0.00167 0.49562 D13 1.38912 -0.00144 0.00000 -0.03998 -0.03989 1.34924 D14 -0.80553 -0.00014 0.00000 -0.02821 -0.02822 -0.83376 D15 -2.88082 -0.00171 0.00000 -0.04065 -0.04056 -2.92138 D16 1.20771 -0.00041 0.00000 -0.02888 -0.02889 1.17882 D17 -0.76769 -0.00157 0.00000 -0.04071 -0.04075 -0.80844 D18 -2.96235 -0.00027 0.00000 -0.02894 -0.02908 -2.99143 D19 0.69476 0.00225 0.00000 0.04689 0.04703 0.74179 D20 -1.43081 0.00280 0.00000 0.05396 0.05397 -1.37684 D21 2.88314 0.00109 0.00000 0.03908 0.03931 2.92245 D22 -0.09736 -0.00043 0.00000 0.00476 0.00468 -0.09268 D23 2.94676 -0.00106 0.00000 0.00428 0.00397 2.95073 D24 3.12592 0.00027 0.00000 0.01940 0.01961 -3.13765 D25 -0.11314 -0.00036 0.00000 0.01891 0.01890 -0.09424 D26 -2.11894 0.00253 0.00000 0.04926 0.04905 -2.06989 D27 2.47394 0.00441 0.00000 0.05901 0.05888 2.53281 D28 -0.14288 -0.00042 0.00000 0.02978 0.02975 -0.11313 D29 0.93950 0.00181 0.00000 0.03495 0.03454 0.97405 D30 -0.75081 0.00370 0.00000 0.04469 0.04437 -0.70644 D31 2.91556 -0.00113 0.00000 0.01546 0.01525 2.93081 D32 -0.75919 -0.00202 0.00000 -0.06045 -0.06029 -0.81948 D33 -0.53401 -0.00407 0.00000 -0.09814 -0.09786 -0.63187 D34 -1.25460 -0.00177 0.00000 -0.05046 -0.05020 -1.30480 D35 0.94335 -0.00483 0.00000 -0.08171 -0.08159 0.86176 D36 -2.77798 -0.00019 0.00000 -0.03483 -0.03441 -2.81239 D37 2.28423 -0.00265 0.00000 -0.06104 -0.06110 2.22313 D38 2.50942 -0.00470 0.00000 -0.09872 -0.09868 2.41074 D39 1.78883 -0.00240 0.00000 -0.05105 -0.05102 1.73781 D40 -2.29641 -0.00546 0.00000 -0.08229 -0.08241 -2.37882 D41 0.26545 -0.00082 0.00000 -0.03541 -0.03523 0.23022 Item Value Threshold Converged? Maximum Force 0.012188 0.000450 NO RMS Force 0.002120 0.000300 NO Maximum Displacement 0.098846 0.001800 NO RMS Displacement 0.034588 0.001200 NO Predicted change in Energy=-5.054690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330962 -0.197035 -0.049002 2 1 0 -0.456164 -0.487050 1.003552 3 1 0 0.700848 -0.244716 -0.430967 4 6 0 -1.237534 0.630560 -0.670628 5 1 0 -0.941328 1.174679 -1.580598 6 1 0 -2.142511 0.968500 -0.151787 7 1 0 -2.423441 -3.158284 0.099993 8 6 0 -2.030511 -2.389121 -0.586350 9 6 0 -2.948193 -1.571475 -1.240445 10 1 0 -4.021853 -1.794346 -1.106956 11 6 0 -0.651413 -2.204195 -0.674783 12 1 0 -0.197239 -1.934099 -1.643961 13 1 0 0.017454 -2.744034 0.009808 14 6 0 -2.591181 -0.441436 -1.947471 15 1 0 -1.782214 -0.473085 -2.693107 16 1 0 -3.363019 0.311946 -2.164860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098933 0.000000 3 H 1.101273 1.858829 0.000000 4 C 1.375938 2.159275 2.140297 0.000000 5 H 2.144745 3.110395 2.456232 1.100840 0.000000 6 H 2.156559 2.509422 3.103952 1.096532 1.877991 7 H 3.629003 3.438326 4.304878 4.044202 4.878074 8 C 2.825323 2.936704 3.476052 3.123201 3.856879 9 C 3.187243 3.524445 3.966238 2.846051 3.418270 10 H 4.158526 4.344813 5.016195 3.717927 4.304541 11 C 2.126730 2.409049 2.393244 2.894718 3.510177 12 H 2.362025 3.028253 2.265376 2.933780 3.197215 13 H 2.571392 2.511139 2.628289 3.664134 4.336470 14 C 2.961842 3.642652 3.629868 2.147526 2.338469 15 H 3.028799 3.927325 3.366753 2.367516 2.158678 16 H 3.732196 4.373446 4.453231 2.617619 2.636333 6 7 8 9 10 6 H 0.000000 7 H 4.143991 0.000000 8 C 3.387477 1.103210 0.000000 9 C 2.878502 2.142452 1.392309 0.000000 10 H 3.475283 2.423215 2.142481 1.104643 0.000000 11 C 3.544417 2.156536 1.394249 2.448573 3.422661 12 H 3.799440 3.081555 2.164826 2.803939 3.864658 13 H 4.298194 2.477439 2.162298 3.425360 4.297100 14 C 2.326737 3.406098 2.441408 1.379975 2.140946 15 H 2.943856 3.927196 2.858542 2.162451 3.045913 16 H 2.444006 4.249101 3.400446 2.138668 2.447385 11 12 13 14 15 11 C 0.000000 12 H 1.103871 0.000000 13 H 1.098852 1.853926 0.000000 14 C 2.913718 2.837450 3.992227 0.000000 15 H 2.889478 2.397377 3.962545 1.100638 0.000000 16 H 3.987995 3.916404 5.049336 1.100262 1.842353 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.621000 0.447055 -0.235124 2 1 0 1.615783 1.021967 -1.171661 3 1 0 2.207472 0.889181 0.585472 4 6 0 1.379982 -0.907605 -0.231652 5 1 0 1.711427 -1.516137 0.623732 6 1 0 1.111650 -1.436231 -1.154113 7 1 0 -1.775779 1.526784 -0.917577 8 6 0 -1.168009 0.898485 -0.244577 9 6 0 -1.431918 -0.468295 -0.216492 10 1 0 -2.293428 -0.837622 -0.800987 11 6 0 -0.107388 1.480928 0.448078 12 1 0 0.135413 1.134544 1.467685 13 1 0 0.176921 2.521375 0.238044 14 6 0 -0.613414 -1.388212 0.406512 15 1 0 -0.266665 -1.228699 1.438851 16 1 0 -0.704308 -2.449297 0.130084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4039305 3.6849320 2.3025712 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.7523762236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 9.017159 Diff= 0.468D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 3.618320 Diff=-0.540D+01 RMSDP= 0.590D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.253800 Diff=-0.365D+00 RMSDP= 0.250D-02. It= 4 PL= 0.143D-02 DiagD=F ESCF= 3.206789 Diff=-0.470D-01 RMSDP= 0.244D-03. It= 5 PL= 0.627D-03 DiagD=F ESCF= 3.219114 Diff= 0.123D-01 RMSDP= 0.110D-03. It= 6 PL= 0.283D-03 DiagD=F ESCF= 3.219030 Diff=-0.840D-04 RMSDP= 0.958D-04. It= 7 PL= 0.567D-04 DiagD=F ESCF= 3.218986 Diff=-0.434D-04 RMSDP= 0.838D-05. It= 8 PL= 0.297D-04 DiagD=F ESCF= 3.219004 Diff= 0.182D-04 RMSDP= 0.512D-05. It= 9 PL= 0.160D-04 DiagD=F ESCF= 3.219004 Diff=-0.146D-06 RMSDP= 0.718D-05. It= 10 PL= 0.143D-05 DiagD=F ESCF= 3.219004 Diff=-0.186D-06 RMSDP= 0.137D-05. It= 11 PL= 0.813D-06 DiagD=F ESCF= 3.219004 Diff= 0.778D-07 RMSDP= 0.105D-05. 3-point extrapolation. It= 12 PL= 0.582D-06 DiagD=F ESCF= 3.219004 Diff=-0.540D-08 RMSDP= 0.240D-05. It= 13 PL= 0.220D-05 DiagD=F ESCF= 3.219004 Diff=-0.321D-08 RMSDP= 0.124D-05. It= 14 PL= 0.709D-06 DiagD=F ESCF= 3.219004 Diff= 0.621D-08 RMSDP= 0.948D-06. It= 15 PL= 0.536D-06 DiagD=F ESCF= 3.219004 Diff=-0.441D-08 RMSDP= 0.269D-05. It= 16 PL= 0.110D-06 DiagD=F ESCF= 3.219004 Diff=-0.207D-07 RMSDP= 0.927D-07. Energy= 0.118298539786 NIter= 17. Dipole moment= 0.149219 -0.018376 0.072720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000864476 -0.005496659 0.000520204 2 1 -0.000797507 0.000268420 0.000046595 3 1 0.000468404 -0.000311841 0.001117807 4 6 -0.007649033 -0.004729802 -0.005765698 5 1 0.000736174 0.004568945 0.003603200 6 1 0.001361359 0.004393654 0.002610250 7 1 0.000442082 0.002274992 0.002089075 8 6 0.014505195 -0.001427658 -0.003111165 9 6 -0.000589231 -0.002688526 0.002120691 10 1 0.000125507 0.003884972 0.006128475 11 6 -0.012017979 -0.000710249 -0.004904925 12 1 -0.001388002 0.002592058 0.002127653 13 1 -0.000700277 0.000480669 0.000283645 14 6 0.000283355 -0.004030930 -0.010675438 15 1 0.004231776 0.000345567 0.003977809 16 1 0.000123702 0.000586387 -0.000168177 ------------------------------------------------------------------- Cartesian Forces: Max 0.014505195 RMS 0.004218249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014564364 RMS 0.002101273 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.10177 -0.00748 -0.00146 0.00350 0.00429 Eigenvalues --- 0.00943 0.01127 0.01204 0.01367 0.01662 Eigenvalues --- 0.01747 0.02024 0.02873 0.03209 0.03363 Eigenvalues --- 0.03771 0.04417 0.04832 0.05129 0.05486 Eigenvalues --- 0.06193 0.06511 0.07135 0.07612 0.08127 Eigenvalues --- 0.10298 0.10673 0.13304 0.27828 0.30872 Eigenvalues --- 0.32656 0.33236 0.34655 0.35709 0.37060 Eigenvalues --- 0.39109 0.40233 0.40798 0.41620 0.42565 Eigenvalues --- 0.63179 0.749691000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00020 0.00056 -0.13459 0.60648 0.04924 R6 R7 R8 R9 R10 1 -0.00727 -0.00064 0.43922 0.05268 0.06322 R11 R12 R13 R14 R15 1 0.00596 0.07827 -0.08771 0.00627 -0.06648 R16 R17 R18 R19 A1 1 -0.03073 0.00854 -0.00761 0.01016 -0.01876 A2 A3 A4 A5 A6 1 0.02748 0.01622 -0.02007 0.05448 0.03650 A7 A8 A9 A10 A11 1 0.00883 -0.19904 -0.11268 0.05380 0.04836 A12 A13 A14 A15 A16 1 0.15536 -0.05525 -0.03045 0.01155 0.01586 A17 A18 A19 A20 A21 1 -0.03066 0.02138 0.00897 0.08021 -0.03948 A22 A23 A24 A25 A26 1 0.15376 -0.02439 -0.03348 -0.03131 -0.07536 A27 A28 A29 A30 A31 1 0.02837 -0.02799 -0.04662 -0.06553 0.03637 A32 A33 A34 A35 A36 1 -0.01422 -0.09299 0.03033 0.02974 -0.00150 A37 D1 D2 D3 D4 1 0.01236 0.17865 -0.00310 0.08522 0.01670 D5 D6 D7 D8 D9 1 -0.16506 -0.07674 0.07288 -0.10888 -0.02056 D10 D11 D12 D13 D14 1 0.06472 -0.11704 -0.02871 0.02271 0.03431 D15 D16 D17 D18 D19 1 0.00464 0.01623 0.03646 0.04806 -0.01699 D20 D21 D22 D23 D24 1 -0.02208 -0.01926 0.03178 0.02823 0.06826 D25 D26 D27 D28 D29 1 0.06471 0.02603 0.22919 0.02175 -0.01305 D30 D31 D32 D33 D34 1 0.19011 -0.01733 0.00159 -0.00552 0.01611 D35 D36 D37 D38 D39 1 -0.09957 -0.01081 -0.00407 -0.01118 0.01045 D40 D41 1 -0.10523 -0.01647 RFO step: Lambda0=8.730226853D-05 Lambda=-1.70128814D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.238 Iteration 1 RMS(Cart)= 0.03475346 RMS(Int)= 0.00081897 Iteration 2 RMS(Cart)= 0.00087257 RMS(Int)= 0.00030488 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00030488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07668 0.00006 0.00000 0.00005 0.00005 2.07673 R2 2.08110 0.00006 0.00000 0.00026 0.00026 2.08136 R3 2.60015 0.00227 0.00000 0.00394 0.00415 2.60429 R4 4.01894 -0.00329 0.00000 -0.01669 -0.01670 4.00224 R5 4.46358 -0.00140 0.00000 -0.00527 -0.00514 4.45844 R6 2.08029 -0.00007 0.00000 -0.00116 -0.00097 2.07932 R7 2.07214 -0.00037 0.00000 -0.00033 -0.00033 2.07182 R8 4.05824 -0.00346 0.00000 -0.01563 -0.01608 4.04215 R9 4.41907 0.00155 0.00000 0.01849 0.01847 4.43753 R10 4.39690 0.00247 0.00000 0.03568 0.03598 4.43288 R11 2.08477 -0.00044 0.00000 0.00029 0.00029 2.08506 R12 2.63108 -0.00088 0.00000 0.00274 0.00254 2.63362 R13 2.63475 -0.01456 0.00000 -0.04544 -0.04532 2.58943 R14 2.08747 -0.00017 0.00000 -0.00243 -0.00243 2.08504 R15 2.60777 0.00232 0.00000 0.01212 0.01178 2.61955 R16 2.08601 -0.00089 0.00000 -0.00275 -0.00267 2.08334 R17 2.07653 -0.00049 0.00000 0.00198 0.00198 2.07851 R18 2.07990 0.00041 0.00000 -0.00005 -0.00005 2.07985 R19 2.07919 0.00035 0.00000 -0.00134 -0.00134 2.07785 A1 2.01254 -0.00004 0.00000 0.00001 -0.00003 2.01251 A2 2.11342 0.00028 0.00000 -0.00254 -0.00244 2.11098 A3 1.58639 -0.00055 0.00000 0.00968 0.00977 1.59616 A4 2.04780 -0.00028 0.00000 0.01391 0.01383 2.06163 A5 2.07906 -0.00041 0.00000 -0.00049 -0.00054 2.07852 A6 1.56905 -0.00049 0.00000 0.00434 0.00451 1.57356 A7 1.24603 0.00029 0.00000 0.01384 0.01406 1.26009 A8 1.91288 0.00136 0.00000 -0.00611 -0.00646 1.90642 A9 1.74626 0.00022 0.00000 -0.01712 -0.01739 1.72887 A10 2.08686 -0.00018 0.00000 0.00011 0.00028 2.08714 A11 2.11224 0.00001 0.00000 -0.00359 -0.00378 2.10847 A12 1.96457 -0.00299 0.00000 -0.01140 -0.01216 1.95241 A13 2.04976 -0.00051 0.00000 -0.00566 -0.00620 2.04356 A14 2.05664 -0.00007 0.00000 -0.00024 0.00003 2.05667 A15 2.07628 -0.00087 0.00000 0.00855 0.00883 2.08511 A16 2.14630 0.00092 0.00000 -0.00942 -0.01007 2.13623 A17 2.05484 0.00018 0.00000 0.00873 0.00929 2.06413 A18 2.15445 -0.00034 0.00000 -0.01631 -0.01750 2.13695 A19 2.06984 0.00013 0.00000 0.00701 0.00760 2.07744 A20 1.82922 -0.00069 0.00000 -0.01946 -0.02011 1.80911 A21 1.76055 -0.00106 0.00000 -0.00416 -0.00375 1.75680 A22 2.08876 0.00021 0.00000 0.02116 0.02143 2.11018 A23 2.09140 -0.00119 0.00000 -0.00261 -0.00284 2.08856 A24 2.00067 0.00150 0.00000 -0.00916 -0.00930 1.99136 A25 1.84130 -0.00184 0.00000 -0.02910 -0.02935 1.81195 A26 1.52464 -0.00041 0.00000 0.00697 0.00700 1.53163 A27 1.79041 -0.00069 0.00000 -0.00361 -0.00363 1.78677 A28 0.82859 -0.00063 0.00000 -0.00721 -0.00730 0.82129 A29 2.30242 -0.00186 0.00000 -0.02188 -0.02295 2.27947 A30 1.16755 0.00012 0.00000 0.02538 0.02575 1.19330 A31 1.62353 -0.00071 0.00000 -0.02027 -0.02017 1.60336 A32 1.72207 -0.00110 0.00000 -0.04065 -0.04083 1.68124 A33 1.98071 -0.00064 0.00000 0.01115 0.01064 1.99135 A34 1.44328 -0.00078 0.00000 0.00851 0.00879 1.45207 A35 2.11028 -0.00067 0.00000 -0.00386 -0.00399 2.10629 A36 2.07197 0.00110 0.00000 0.00804 0.00794 2.07991 A37 1.98389 0.00107 0.00000 0.00987 0.00975 1.99364 D1 2.78513 -0.00169 0.00000 -0.01936 -0.01926 2.76588 D2 -0.07092 0.00117 0.00000 0.01874 0.01868 -0.05225 D3 -1.78460 -0.00063 0.00000 -0.00495 -0.00501 -1.78961 D4 0.07730 -0.00122 0.00000 -0.01139 -0.01141 0.06589 D5 -2.77875 0.00164 0.00000 0.02671 0.02652 -2.75223 D6 1.79075 -0.00016 0.00000 0.00302 0.00284 1.79359 D7 -1.69102 -0.00129 0.00000 -0.01263 -0.01261 -1.70363 D8 1.73611 0.00157 0.00000 0.02547 0.02532 1.76143 D9 0.02243 -0.00023 0.00000 0.00178 0.00164 0.02407 D10 -1.21782 -0.00166 0.00000 -0.01817 -0.01826 -1.23609 D11 2.20931 0.00120 0.00000 0.01993 0.01967 2.22897 D12 0.49562 -0.00059 0.00000 -0.00376 -0.00401 0.49161 D13 1.34924 -0.00235 0.00000 -0.04871 -0.04879 1.30045 D14 -0.83376 -0.00025 0.00000 -0.03571 -0.03580 -0.86956 D15 -2.92138 -0.00241 0.00000 -0.04858 -0.04862 -2.97000 D16 1.17882 -0.00030 0.00000 -0.03558 -0.03563 1.14318 D17 -0.80844 -0.00277 0.00000 -0.04862 -0.04872 -0.85716 D18 -2.99143 -0.00066 0.00000 -0.03561 -0.03574 -3.02717 D19 0.74179 -0.00015 0.00000 0.04087 0.04076 0.78255 D20 -1.37684 0.00087 0.00000 0.04618 0.04614 -1.33070 D21 2.92245 -0.00010 0.00000 0.03467 0.03476 2.95721 D22 -0.09268 -0.00046 0.00000 0.01214 0.01218 -0.08050 D23 2.95073 -0.00080 0.00000 0.00576 0.00563 2.95635 D24 -3.13765 -0.00016 0.00000 0.02510 0.02540 -3.11225 D25 -0.09424 -0.00050 0.00000 0.01872 0.01885 -0.07539 D26 -2.06989 0.00255 0.00000 0.05359 0.05326 -2.01663 D27 2.53281 0.00169 0.00000 0.05154 0.05186 2.58468 D28 -0.11313 0.00009 0.00000 0.03284 0.03277 -0.08035 D29 0.97405 0.00229 0.00000 0.04002 0.03934 1.01339 D30 -0.70644 0.00143 0.00000 0.03797 0.03795 -0.66849 D31 2.93081 -0.00016 0.00000 0.01927 0.01886 2.94966 D32 -0.81948 -0.00234 0.00000 -0.06109 -0.06103 -0.88051 D33 -0.63187 -0.00284 0.00000 -0.09414 -0.09351 -0.72538 D34 -1.30480 -0.00209 0.00000 -0.05107 -0.05102 -1.35583 D35 0.86176 -0.00423 0.00000 -0.07238 -0.07227 0.78949 D36 -2.81239 -0.00073 0.00000 -0.03985 -0.03958 -2.85197 D37 2.22313 -0.00268 0.00000 -0.06745 -0.06755 2.15558 D38 2.41074 -0.00318 0.00000 -0.10050 -0.10004 2.31070 D39 1.73781 -0.00243 0.00000 -0.05742 -0.05755 1.68026 D40 -2.37882 -0.00457 0.00000 -0.07874 -0.07879 -2.45761 D41 0.23022 -0.00107 0.00000 -0.04620 -0.04611 0.18412 Item Value Threshold Converged? Maximum Force 0.014564 0.000450 NO RMS Force 0.002101 0.000300 NO Maximum Displacement 0.122210 0.001800 NO RMS Displacement 0.035122 0.001200 NO Predicted change in Energy=-4.321157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355367 -0.213273 -0.042966 2 1 0 -0.494577 -0.514111 1.004805 3 1 0 0.682905 -0.248115 -0.408864 4 6 0 -1.258049 0.620460 -0.666907 5 1 0 -0.947354 1.189454 -1.555971 6 1 0 -2.160067 0.962039 -0.145668 7 1 0 -2.395507 -3.127136 0.139217 8 6 0 -2.015360 -2.379359 -0.577536 9 6 0 -2.944092 -1.562420 -1.219668 10 1 0 -4.016654 -1.750947 -1.042285 11 6 0 -0.663479 -2.199454 -0.710523 12 1 0 -0.223498 -1.908461 -1.678588 13 1 0 0.025947 -2.745352 -0.049867 14 6 0 -2.570174 -0.457050 -1.967941 15 1 0 -1.737496 -0.519782 -2.684917 16 1 0 -3.326439 0.300315 -2.219883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098958 0.000000 3 H 1.101410 1.858946 0.000000 4 C 1.378132 2.159807 2.142035 0.000000 5 H 2.146456 3.108812 2.457682 1.100327 0.000000 6 H 2.156119 2.505288 3.101006 1.096359 1.873858 7 H 3.561735 3.345247 4.250385 3.998515 4.858370 8 C 2.780875 2.880232 3.442569 3.095225 3.851545 9 C 3.147431 3.470930 3.942069 2.813050 3.416559 10 H 4.094888 4.257390 4.974494 3.657100 4.281406 11 C 2.117895 2.410655 2.389869 2.882244 3.504293 12 H 2.359303 3.036165 2.278270 2.913629 3.183721 13 H 2.560639 2.522245 2.607042 3.654870 4.324160 14 C 2.944542 3.626098 3.613434 2.139016 2.348242 15 H 2.997354 3.893447 3.333551 2.366935 2.195525 16 H 3.718872 4.368220 4.433442 2.606235 2.625147 6 7 8 9 10 6 H 0.000000 7 H 4.105842 0.000000 8 C 3.372297 1.103366 0.000000 9 C 2.853254 2.143794 1.393653 0.000000 10 H 3.407511 2.432686 2.148505 1.103357 0.000000 11 C 3.543145 2.140694 1.370267 2.422032 3.399266 12 H 3.786808 3.083376 2.155187 2.780645 3.849380 13 H 4.304949 2.458648 2.139934 3.404247 4.279762 14 C 2.345779 3.405875 2.436456 1.386207 2.150190 15 H 2.970209 3.899616 2.824233 2.165623 3.067340 16 H 2.469953 4.263732 3.405420 2.148581 2.463902 11 12 13 14 15 11 C 0.000000 12 H 1.102457 0.000000 13 H 1.099899 1.848064 0.000000 14 C 2.872728 2.774385 3.956664 0.000000 15 H 2.805895 2.287644 3.873807 1.100610 0.000000 16 H 3.952009 3.847069 5.022306 1.099551 1.847581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.585382 0.494143 -0.243225 2 1 0 1.549709 1.066519 -1.180680 3 1 0 2.172470 0.954123 0.567238 4 6 0 1.389708 -0.870017 -0.237815 5 1 0 1.766922 -1.469587 0.604174 6 1 0 1.146021 -1.405966 -1.162681 7 1 0 -1.761311 1.485583 -0.952198 8 6 0 -1.169928 0.870229 -0.252897 9 6 0 -1.399470 -0.504343 -0.241482 10 1 0 -2.211750 -0.903707 -0.872439 11 6 0 -0.162903 1.452434 0.471376 12 1 0 0.090191 1.090656 1.481560 13 1 0 0.095987 2.506606 0.293959 14 6 0 -0.573709 -1.390505 0.432614 15 1 0 -0.234468 -1.173699 1.456945 16 1 0 -0.628250 -2.462175 0.192697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4235452 3.7409822 2.3539072 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.3127255396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.926720 Diff= 0.459D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.540519 Diff=-0.539D+01 RMSDP= 0.591D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.175921 Diff=-0.365D+00 RMSDP= 0.256D-02. It= 4 PL= 0.142D-02 DiagD=F ESCF= 3.127683 Diff=-0.482D-01 RMSDP= 0.333D-03. It= 5 PL= 0.614D-03 DiagD=F ESCF= 3.139947 Diff= 0.123D-01 RMSDP= 0.195D-03. It= 6 PL= 0.283D-03 DiagD=F ESCF= 3.139732 Diff=-0.215D-03 RMSDP= 0.239D-03. It= 7 PL= 0.884D-04 DiagD=F ESCF= 3.139513 Diff=-0.219D-03 RMSDP= 0.648D-04. It= 8 PL= 0.529D-04 DiagD=F ESCF= 3.139574 Diff= 0.611D-04 RMSDP= 0.491D-04. 3-point extrapolation. It= 9 PL= 0.340D-04 DiagD=F ESCF= 3.139562 Diff=-0.119D-04 RMSDP= 0.106D-03. It= 10 PL= 0.119D-03 DiagD=F ESCF= 3.139554 Diff=-0.812D-05 RMSDP= 0.593D-04. It= 11 PL= 0.402D-04 DiagD=F ESCF= 3.139570 Diff= 0.154D-04 RMSDP= 0.450D-04. It= 12 PL= 0.269D-04 DiagD=F ESCF= 3.139560 Diff=-0.992D-05 RMSDP= 0.110D-03. It= 13 PL= 0.560D-05 DiagD=F ESCF= 3.139524 Diff=-0.359D-04 RMSDP= 0.793D-05. 4-point extrapolation. It= 14 PL= 0.276D-05 DiagD=F ESCF= 3.139547 Diff= 0.227D-04 RMSDP= 0.606D-05. It= 15 PL= 0.327D-05 DiagD=F ESCF= 3.139548 Diff= 0.882D-06 RMSDP= 0.341D-04. It= 16 PL= 0.357D-05 DiagD=F ESCF= 3.139543 Diff=-0.421D-05 RMSDP= 0.426D-05. It= 17 PL= 0.191D-05 DiagD=F ESCF= 3.139546 Diff= 0.302D-05 RMSDP= 0.321D-05. 3-point extrapolation. It= 18 PL= 0.136D-05 DiagD=F ESCF= 3.139546 Diff=-0.510D-07 RMSDP= 0.749D-05. It= 19 PL= 0.520D-05 DiagD=F ESCF= 3.139546 Diff=-0.288D-07 RMSDP= 0.379D-05. It= 20 PL= 0.166D-05 DiagD=F ESCF= 3.139546 Diff= 0.560D-07 RMSDP= 0.288D-05. It= 21 PL= 0.119D-05 DiagD=F ESCF= 3.139546 Diff=-0.409D-07 RMSDP= 0.793D-05. It= 22 PL= 0.493D-06 DiagD=F ESCF= 3.139546 Diff=-0.182D-06 RMSDP= 0.296D-06. It= 23 PL= 0.296D-06 DiagD=F ESCF= 3.139546 Diff= 0.127D-06 RMSDP= 0.226D-06. 3-point extrapolation. It= 24 PL= 0.174D-06 DiagD=F ESCF= 3.139546 Diff=-0.249D-09 RMSDP= 0.419D-06. It= 25 PL= 0.584D-06 DiagD=F ESCF= 3.139546 Diff=-0.273D-09 RMSDP= 0.289D-06. It= 26 PL= 0.225D-06 DiagD=F ESCF= 3.139546 Diff= 0.477D-09 RMSDP= 0.218D-06. It= 27 PL= 0.150D-06 DiagD=F ESCF= 3.139546 Diff=-0.230D-09 RMSDP= 0.481D-06. It= 28 PL= 0.418D-07 DiagD=F ESCF= 3.139546 Diff=-0.703D-09 RMSDP= 0.514D-07. Energy= 0.115378458537 NIter= 29. Dipole moment= 0.164620 -0.020363 0.069280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000643021 -0.001845677 -0.000178068 2 1 -0.000779770 0.000037795 -0.000081442 3 1 0.000293946 -0.000533229 0.001009517 4 6 -0.004768895 -0.003966215 -0.003834303 5 1 0.000449819 0.003704305 0.002671978 6 1 0.000548807 0.003440848 0.002127336 7 1 -0.000144104 0.001577954 0.001832754 8 6 -0.011474572 -0.004491945 -0.000836954 9 6 -0.001465981 0.004922834 -0.003899192 10 1 0.000533249 0.003485950 0.004855075 11 6 0.015393841 -0.000529639 -0.003522673 12 1 -0.000929896 0.002534128 0.000541305 13 1 0.000464085 0.000273677 0.000342149 14 6 -0.001910037 -0.009319741 -0.004019329 15 1 0.003015593 0.000570142 0.003091221 16 1 0.000130894 0.000138813 -0.000099376 ------------------------------------------------------------------- Cartesian Forces: Max 0.015393841 RMS 0.003862479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012383737 RMS 0.001756257 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.10131 -0.00485 -0.00108 0.00354 0.00421 Eigenvalues --- 0.00936 0.01124 0.01222 0.01368 0.01685 Eigenvalues --- 0.01735 0.02018 0.02876 0.03226 0.03347 Eigenvalues --- 0.03716 0.04386 0.04785 0.05078 0.05475 Eigenvalues --- 0.06164 0.06498 0.07120 0.07599 0.08051 Eigenvalues --- 0.10287 0.10662 0.13236 0.28047 0.30711 Eigenvalues --- 0.32952 0.33249 0.35676 0.35836 0.37058 Eigenvalues --- 0.39106 0.40233 0.40812 0.42002 0.42620 Eigenvalues --- 0.62950 0.750131000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00022 0.00057 -0.13438 0.60644 0.05298 R6 R7 R8 R9 R10 1 -0.00794 -0.00167 0.44004 0.05164 0.06209 R11 R12 R13 R14 R15 1 0.00588 0.07801 -0.08591 0.00628 -0.06660 R16 R17 R18 R19 A1 1 -0.03297 0.00839 -0.00757 0.01027 -0.01871 A2 A3 A4 A5 A6 1 0.02764 0.01430 -0.02118 0.05557 0.03700 A7 A8 A9 A10 A11 1 0.00707 -0.19790 -0.11041 0.05665 0.04927 A12 A13 A14 A15 A16 1 0.15705 -0.05219 -0.02985 0.01124 0.01522 A17 A18 A19 A20 A21 1 -0.03091 0.02163 0.00905 0.08212 -0.04075 A22 A23 A24 A25 A26 1 0.15083 -0.02444 -0.03551 -0.02968 -0.07670 A27 A28 A29 A30 A31 1 0.02997 -0.02708 -0.04295 -0.06692 0.03558 A32 A33 A34 A35 A36 1 -0.01168 -0.09298 0.02817 0.02879 -0.00278 A37 D1 D2 D3 D4 1 0.01117 0.17815 -0.00398 0.08530 0.01654 D5 D6 D7 D8 D9 1 -0.16559 -0.07632 0.07102 -0.11111 -0.02184 D10 D11 D12 D13 D14 1 0.06665 -0.11549 -0.02621 0.02362 0.03543 D15 D16 D17 D18 D19 1 0.00621 0.01802 0.03916 0.05097 -0.01731 D20 D21 D22 D23 D24 1 -0.02385 -0.01988 0.03287 0.03076 0.06815 D25 D26 D27 D28 D29 1 0.06605 0.02580 0.22962 0.02106 -0.01252 D30 D31 D32 D33 D34 1 0.19130 -0.01726 0.00461 -0.00211 0.01529 D35 D36 D37 D38 D39 1 -0.09723 -0.01040 0.00019 -0.00653 0.01087 D40 D41 1 -0.10164 -0.01482 RFO step: Lambda0=7.441102500D-05 Lambda=-1.23251156D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.251 Iteration 1 RMS(Cart)= 0.03224658 RMS(Int)= 0.00073456 Iteration 2 RMS(Cart)= 0.00086836 RMS(Int)= 0.00029918 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00029918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07673 0.00001 0.00000 0.00069 0.00069 2.07742 R2 2.08136 -0.00004 0.00000 -0.00054 -0.00054 2.08083 R3 2.60429 0.00189 0.00000 0.00249 0.00267 2.60697 R4 4.00224 -0.00224 0.00000 -0.00529 -0.00477 3.99747 R5 4.45844 0.00004 0.00000 0.01246 0.01226 4.47070 R6 2.07932 -0.00040 0.00000 0.00037 0.00063 2.07995 R7 2.07182 0.00087 0.00000 0.00240 0.00251 2.07433 R8 4.04215 -0.00073 0.00000 -0.01030 -0.01096 4.03119 R9 4.43753 0.00200 0.00000 0.02444 0.02456 4.46209 R10 4.43288 0.00068 0.00000 0.03324 0.03334 4.46622 R11 2.08506 0.00017 0.00000 -0.00223 -0.00223 2.08283 R12 2.63362 0.00172 0.00000 0.00174 0.00156 2.63518 R13 2.58943 0.01238 0.00000 0.03839 0.03849 2.62792 R14 2.08504 -0.00033 0.00000 -0.00063 -0.00063 2.08441 R15 2.61955 -0.00436 0.00000 -0.02101 -0.02131 2.59824 R16 2.08334 -0.00054 0.00000 -0.00117 -0.00105 2.08230 R17 2.07851 0.00036 0.00000 -0.00123 -0.00123 2.07728 R18 2.07985 0.00024 0.00000 0.00074 0.00074 2.08060 R19 2.07785 0.00003 0.00000 -0.00004 -0.00004 2.07781 A1 2.01251 -0.00014 0.00000 -0.00079 -0.00080 2.01171 A2 2.11098 -0.00059 0.00000 -0.00799 -0.00803 2.10296 A3 1.59616 0.00005 0.00000 0.00403 0.00425 1.60041 A4 2.06163 0.00018 0.00000 0.00816 0.00802 2.06965 A5 2.07852 0.00064 0.00000 0.00673 0.00679 2.08531 A6 1.57356 -0.00121 0.00000 0.00244 0.00241 1.57597 A7 1.26009 -0.00035 0.00000 0.01800 0.01812 1.27822 A8 1.90642 0.00126 0.00000 -0.00136 -0.00160 1.90481 A9 1.72887 0.00057 0.00000 -0.01415 -0.01428 1.71460 A10 2.08714 -0.00023 0.00000 0.00197 0.00212 2.08926 A11 2.10847 -0.00015 0.00000 -0.00520 -0.00536 2.10311 A12 1.95241 -0.00002 0.00000 -0.00773 -0.00859 1.94382 A13 2.04356 -0.00025 0.00000 -0.00711 -0.00763 2.03593 A14 2.05667 0.00032 0.00000 0.00785 0.00805 2.06472 A15 2.08511 0.00048 0.00000 0.00108 0.00132 2.08643 A16 2.13623 -0.00086 0.00000 -0.01117 -0.01189 2.12434 A17 2.06413 -0.00023 0.00000 0.00194 0.00247 2.06660 A18 2.13695 0.00071 0.00000 -0.00969 -0.01080 2.12615 A19 2.07744 -0.00053 0.00000 0.00712 0.00765 2.08509 A20 1.80911 -0.00354 0.00000 -0.02932 -0.02930 1.77981 A21 1.75680 0.00040 0.00000 0.00984 0.00997 1.76677 A22 2.11018 -0.00107 0.00000 -0.00613 -0.00617 2.10401 A23 2.08856 0.00094 0.00000 0.00240 0.00241 2.09097 A24 1.99136 0.00109 0.00000 0.00940 0.00934 2.00071 A25 1.81195 -0.00036 0.00000 -0.02468 -0.02499 1.78697 A26 1.53163 -0.00104 0.00000 0.00331 0.00350 1.53513 A27 1.78677 -0.00041 0.00000 -0.00757 -0.00761 1.77916 A28 0.82129 -0.00023 0.00000 -0.00697 -0.00701 0.81428 A29 2.27947 -0.00029 0.00000 -0.01770 -0.01915 2.26032 A30 1.19330 -0.00006 0.00000 0.02240 0.02290 1.21620 A31 1.60336 -0.00085 0.00000 -0.02701 -0.02690 1.57646 A32 1.68124 -0.00121 0.00000 -0.04245 -0.04268 1.63856 A33 1.99135 -0.00062 0.00000 0.00709 0.00682 1.99817 A34 1.45207 -0.00017 0.00000 0.00766 0.00798 1.46005 A35 2.10629 0.00058 0.00000 0.00964 0.00967 2.11597 A36 2.07991 -0.00053 0.00000 0.00395 0.00369 2.08360 A37 1.99364 0.00088 0.00000 0.00109 0.00089 1.99453 D1 2.76588 -0.00113 0.00000 -0.01845 -0.01835 2.74752 D2 -0.05225 0.00117 0.00000 0.01972 0.01963 -0.03262 D3 -1.78961 0.00060 0.00000 -0.00030 -0.00022 -1.78983 D4 0.06589 -0.00088 0.00000 -0.01305 -0.01300 0.05289 D5 -2.75223 0.00142 0.00000 0.02512 0.02498 -2.72725 D6 1.79359 0.00086 0.00000 0.00510 0.00513 1.79872 D7 -1.70363 -0.00049 0.00000 -0.01835 -0.01815 -1.72177 D8 1.76143 0.00181 0.00000 0.01982 0.01984 1.78127 D9 0.02407 0.00125 0.00000 -0.00019 -0.00001 0.02406 D10 -1.23609 -0.00079 0.00000 -0.02618 -0.02613 -1.26221 D11 2.22897 0.00151 0.00000 0.01199 0.01186 2.24083 D12 0.49161 0.00095 0.00000 -0.00803 -0.00799 0.48362 D13 1.30045 -0.00053 0.00000 -0.03210 -0.03205 1.26840 D14 -0.86956 -0.00035 0.00000 -0.02736 -0.02736 -0.89692 D15 -2.97000 -0.00070 0.00000 -0.03276 -0.03270 -3.00269 D16 1.14318 -0.00052 0.00000 -0.02802 -0.02801 1.11517 D17 -0.85716 -0.00024 0.00000 -0.02478 -0.02472 -0.88188 D18 -3.02717 -0.00005 0.00000 -0.02004 -0.02004 -3.04721 D19 0.78255 0.00194 0.00000 0.05046 0.05053 0.83308 D20 -1.33070 0.00165 0.00000 0.04214 0.04212 -1.28858 D21 2.95721 0.00100 0.00000 0.04071 0.04087 2.99808 D22 -0.08050 -0.00012 0.00000 0.01740 0.01734 -0.06316 D23 2.95635 -0.00069 0.00000 0.01077 0.01051 2.96686 D24 -3.11225 0.00047 0.00000 0.04098 0.04114 -3.07111 D25 -0.07539 -0.00010 0.00000 0.03436 0.03431 -0.04108 D26 -2.01663 0.00135 0.00000 0.03916 0.03892 -1.97771 D27 2.58468 0.00245 0.00000 0.04813 0.04806 2.63274 D28 -0.08035 -0.00018 0.00000 0.03196 0.03197 -0.04838 D29 1.01339 0.00074 0.00000 0.01559 0.01523 1.02861 D30 -0.66849 0.00184 0.00000 0.02457 0.02436 -0.64413 D31 2.94966 -0.00080 0.00000 0.00840 0.00827 2.95794 D32 -0.88051 -0.00123 0.00000 -0.06631 -0.06616 -0.94668 D33 -0.72538 -0.00276 0.00000 -0.10493 -0.10443 -0.82981 D34 -1.35583 -0.00109 0.00000 -0.05564 -0.05535 -1.41117 D35 0.78949 -0.00252 0.00000 -0.07469 -0.07476 0.71473 D36 -2.85197 -0.00019 0.00000 -0.04129 -0.04096 -2.89293 D37 2.15558 -0.00178 0.00000 -0.07329 -0.07338 2.08220 D38 2.31070 -0.00331 0.00000 -0.11191 -0.11164 2.19906 D39 1.68026 -0.00164 0.00000 -0.06262 -0.06256 1.61770 D40 -2.45761 -0.00308 0.00000 -0.08168 -0.08197 -2.53958 D41 0.18412 -0.00074 0.00000 -0.04827 -0.04818 0.13594 Item Value Threshold Converged? Maximum Force 0.012384 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.119800 0.001800 NO RMS Displacement 0.032548 0.001200 NO Predicted change in Energy=-3.240564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371730 -0.222511 -0.040795 2 1 0 -0.525086 -0.533853 1.002306 3 1 0 0.673075 -0.240984 -0.387955 4 6 0 -1.279561 0.608592 -0.663902 5 1 0 -0.964535 1.206987 -1.532315 6 1 0 -2.181377 0.944257 -0.135718 7 1 0 -2.390210 -3.101028 0.167579 8 6 0 -2.019768 -2.374162 -0.573540 9 6 0 -2.945192 -1.543699 -1.204797 10 1 0 -4.016119 -1.687552 -0.983263 11 6 0 -0.649889 -2.200219 -0.738001 12 1 0 -0.237428 -1.891577 -1.712068 13 1 0 0.051861 -2.753531 -0.097887 14 6 0 -2.552484 -0.481151 -1.984030 15 1 0 -1.699151 -0.564301 -2.674769 16 1 0 -3.291666 0.281541 -2.268407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099323 0.000000 3 H 1.101126 1.858544 0.000000 4 C 1.379548 2.156539 2.147257 0.000000 5 H 2.149305 3.106113 2.467376 1.100663 0.000000 6 H 2.155268 2.494635 3.101018 1.097689 1.870886 7 H 3.521866 3.281134 4.227551 3.960578 4.845739 8 C 2.762145 2.846770 3.440392 3.074555 3.854529 9 C 3.118195 3.427535 3.931431 2.774751 3.405370 10 H 4.039327 4.178614 4.943227 3.586505 4.241696 11 C 2.115372 2.412679 2.389848 2.879479 3.512690 12 H 2.365791 3.048603 2.303638 2.904399 3.187804 13 H 2.566856 2.543671 2.604408 3.660181 4.333168 14 C 2.932361 3.609892 3.606850 2.133215 2.361237 15 H 2.969290 3.860082 3.310817 2.365442 2.232112 16 H 3.707067 4.360779 4.419084 2.594217 2.610330 6 7 8 9 10 6 H 0.000000 7 H 4.062011 0.000000 8 C 3.351076 1.102189 0.000000 9 C 2.813586 2.148650 1.394476 0.000000 10 H 3.318287 2.442526 2.150517 1.103022 0.000000 11 C 3.549074 2.158761 1.390637 2.432556 3.413867 12 H 3.782296 3.103275 2.169302 2.776747 3.853737 13 H 4.320002 2.480914 2.159123 3.416323 4.297518 14 C 2.363423 3.394040 2.420074 1.374929 2.144567 15 H 2.992502 3.871884 2.791694 2.161632 3.080784 16 H 2.494053 4.264789 3.397508 2.140750 2.460438 11 12 13 14 15 11 C 0.000000 12 H 1.101904 0.000000 13 H 1.099251 1.852629 0.000000 14 C 2.850903 2.724472 3.937494 0.000000 15 H 2.743766 2.196608 3.807767 1.101004 0.000000 16 H 3.934497 3.789502 5.010189 1.099527 1.848427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.577165 0.474254 -0.252553 2 1 0 1.531426 1.039155 -1.194522 3 1 0 2.187870 0.932370 0.540950 4 6 0 1.362055 -0.888382 -0.242379 5 1 0 1.759580 -1.497170 0.583944 6 1 0 1.112593 -1.419945 -1.169811 7 1 0 -1.711698 1.494107 -0.992023 8 6 0 -1.155521 0.876279 -0.268300 9 6 0 -1.385205 -0.499120 -0.259123 10 1 0 -2.157223 -0.906724 -0.933294 11 6 0 -0.143915 1.453617 0.491441 12 1 0 0.094933 1.064524 1.494312 13 1 0 0.124426 2.507791 0.333130 14 6 0 -0.594663 -1.361289 0.463469 15 1 0 -0.248302 -1.105030 1.476670 16 1 0 -0.653103 -2.441233 0.265315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4151575 3.7729882 2.3906637 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.5328211920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 8.874858 Diff= 0.454D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.480977 Diff=-0.539D+01 RMSDP= 0.588D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.118556 Diff=-0.362D+00 RMSDP= 0.249D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.071904 Diff=-0.467D-01 RMSDP= 0.264D-03. It= 5 PL= 0.587D-03 DiagD=F ESCF= 3.084045 Diff= 0.121D-01 RMSDP= 0.135D-03. It= 6 PL= 0.260D-03 DiagD=F ESCF= 3.083932 Diff=-0.113D-03 RMSDP= 0.144D-03. It= 7 PL= 0.609D-04 DiagD=F ESCF= 3.083846 Diff=-0.855D-04 RMSDP= 0.341D-04. It= 8 PL= 0.346D-04 DiagD=F ESCF= 3.083874 Diff= 0.275D-04 RMSDP= 0.256D-04. 3-point extrapolation. It= 9 PL= 0.211D-04 DiagD=F ESCF= 3.083871 Diff=-0.324D-05 RMSDP= 0.484D-04. It= 10 PL= 0.694D-04 DiagD=F ESCF= 3.083867 Diff=-0.331D-05 RMSDP= 0.326D-04. It= 11 PL= 0.264D-04 DiagD=F ESCF= 3.083873 Diff= 0.598D-05 RMSDP= 0.246D-04. It= 12 PL= 0.169D-04 DiagD=F ESCF= 3.083870 Diff=-0.298D-05 RMSDP= 0.515D-04. It= 13 PL= 0.348D-05 DiagD=F ESCF= 3.083862 Diff=-0.831D-05 RMSDP= 0.626D-05. 4-point extrapolation. It= 14 PL= 0.236D-05 DiagD=F ESCF= 3.083867 Diff= 0.453D-05 RMSDP= 0.479D-05. It= 15 PL= 0.420D-05 DiagD=F ESCF= 3.083867 Diff=-0.710D-07 RMSDP= 0.205D-04. It= 16 PL= 0.166D-05 DiagD=F ESCF= 3.083865 Diff=-0.147D-05 RMSDP= 0.272D-05. It= 17 PL= 0.114D-05 DiagD=F ESCF= 3.083866 Diff= 0.132D-05 RMSDP= 0.205D-05. 3-point extrapolation. It= 18 PL= 0.841D-06 DiagD=F ESCF= 3.083866 Diff=-0.208D-07 RMSDP= 0.497D-05. It= 19 PL= 0.329D-05 DiagD=F ESCF= 3.083866 Diff=-0.107D-07 RMSDP= 0.240D-05. It= 20 PL= 0.997D-06 DiagD=F ESCF= 3.083866 Diff= 0.210D-07 RMSDP= 0.182D-05. It= 21 PL= 0.756D-06 DiagD=F ESCF= 3.083866 Diff=-0.164D-07 RMSDP= 0.510D-05. It= 22 PL= 0.260D-06 DiagD=F ESCF= 3.083866 Diff=-0.751D-07 RMSDP= 0.159D-06. It= 23 PL= 0.144D-06 DiagD=F ESCF= 3.083866 Diff= 0.529D-07 RMSDP= 0.123D-06. 3-point extrapolation. It= 24 PL= 0.893D-07 DiagD=F ESCF= 3.083866 Diff=-0.686D-10 RMSDP= 0.232D-06. It= 25 PL= 0.300D-06 DiagD=F ESCF= 3.083866 Diff=-0.877D-10 RMSDP= 0.156D-06. It= 26 PL= 0.110D-06 DiagD=F ESCF= 3.083866 Diff= 0.149D-09 RMSDP= 0.118D-06. It= 27 PL= 0.703D-07 DiagD=F ESCF= 3.083866 Diff=-0.667D-10 RMSDP= 0.229D-06. It= 28 PL= 0.269D-07 DiagD=F ESCF= 3.083866 Diff=-0.177D-09 RMSDP= 0.352D-07. Energy= 0.113332223506 NIter= 29. Dipole moment= 0.179402 -0.023113 0.064028 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000625566 -0.003450288 -0.000192415 2 1 -0.000398694 -0.000100896 -0.000078206 3 1 0.000070366 -0.000365736 0.000579373 4 6 -0.003946365 -0.001844141 -0.003522677 5 1 0.000128892 0.002525763 0.002230551 6 1 0.000598027 0.002412873 0.001284836 7 1 0.000578966 0.001141911 0.000875017 8 6 0.009657466 -0.001577518 -0.001536414 9 6 -0.002163125 -0.007073204 0.003530826 10 1 0.000515115 0.002407044 0.003700927 11 6 -0.007983917 -0.000719443 -0.000166325 12 1 -0.000780573 0.001244810 0.000827264 13 1 -0.000497033 0.000415226 0.000127084 14 6 0.001540588 0.004141682 -0.009187639 15 1 0.001950781 0.000312802 0.001989133 16 1 0.000103940 0.000529115 -0.000461336 ------------------------------------------------------------------- Cartesian Forces: Max 0.009657466 RMS 0.002996148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009348657 RMS 0.001574493 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.10082 -0.00212 -0.00096 0.00353 0.00420 Eigenvalues --- 0.00942 0.01125 0.01224 0.01360 0.01708 Eigenvalues --- 0.01736 0.02010 0.02879 0.03205 0.03354 Eigenvalues --- 0.03699 0.04350 0.04729 0.05026 0.05461 Eigenvalues --- 0.06134 0.06483 0.07051 0.07573 0.07977 Eigenvalues --- 0.10277 0.10634 0.13151 0.28503 0.30598 Eigenvalues --- 0.32908 0.33210 0.35699 0.36640 0.37055 Eigenvalues --- 0.39103 0.40232 0.40813 0.42248 0.42865 Eigenvalues --- 0.62684 0.750201000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00027 0.00061 -0.13413 0.60588 0.05616 R6 R7 R8 R9 R10 1 -0.00850 -0.00286 0.44073 0.05011 0.06102 R11 R12 R13 R14 R15 1 0.00594 0.07780 -0.08867 0.00617 -0.06412 R16 R17 R18 R19 A1 1 -0.03574 0.00828 -0.00759 0.01030 -0.01864 A2 A3 A4 A5 A6 1 0.02764 0.01146 -0.02229 0.05637 0.03902 A7 A8 A9 A10 A11 1 0.00476 -0.19736 -0.10821 0.05941 0.05022 A12 A13 A14 A15 A16 1 0.15823 -0.04893 -0.02959 0.01069 0.01496 A17 A18 A19 A20 A21 1 -0.03066 0.02130 0.00924 0.08460 -0.04295 A22 A23 A24 A25 A26 1 0.14917 -0.02450 -0.03620 -0.02783 -0.07744 A27 A28 A29 A30 A31 1 0.03143 -0.02612 -0.03922 -0.06784 0.03511 A32 A33 A34 A35 A36 1 -0.00877 -0.09235 0.02599 0.02744 -0.00390 A37 D1 D2 D3 D4 1 0.01004 0.17735 -0.00525 0.08492 0.01598 D5 D6 D7 D8 D9 1 -0.16662 -0.07645 0.06905 -0.11355 -0.02338 D10 D11 D12 D13 D14 1 0.06954 -0.11306 -0.02289 0.02482 0.03591 D15 D16 D17 D18 D19 1 0.00776 0.01886 0.04151 0.05261 -0.01836 D20 D21 D22 D23 D24 1 -0.02572 -0.02106 0.03326 0.03252 0.06665 D25 D26 D27 D28 D29 1 0.06591 0.02543 0.22995 0.02010 -0.01136 D30 D31 D32 D33 D34 1 0.19316 -0.01669 0.00793 0.00215 0.01499 D35 D36 D37 D38 D39 1 -0.09506 -0.00987 0.00472 -0.00106 0.01178 D40 D41 1 -0.09827 -0.01308 RFO step: Lambda0=6.504148092D-05 Lambda=-7.80481824D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.03244717 RMS(Int)= 0.00081120 Iteration 2 RMS(Cart)= 0.00084986 RMS(Int)= 0.00024870 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00024870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07742 0.00001 0.00000 0.00029 0.00029 2.07771 R2 2.08083 -0.00011 0.00000 -0.00080 -0.00080 2.08003 R3 2.60697 0.00235 0.00000 0.00407 0.00422 2.61119 R4 3.99747 -0.00168 0.00000 -0.00541 -0.00530 3.99217 R5 4.47070 -0.00091 0.00000 -0.00465 -0.00471 4.46599 R6 2.07995 0.00004 0.00000 -0.00240 -0.00220 2.07775 R7 2.07433 -0.00030 0.00000 0.00014 0.00007 2.07440 R8 4.03119 -0.00199 0.00000 -0.01035 -0.01063 4.02056 R9 4.46209 0.00051 0.00000 0.01858 0.01851 4.48060 R10 4.46622 0.00162 0.00000 0.03290 0.03315 4.49938 R11 2.08283 -0.00036 0.00000 -0.00001 -0.00001 2.08282 R12 2.63518 0.00074 0.00000 0.00210 0.00196 2.63713 R13 2.62792 -0.00935 0.00000 -0.02657 -0.02639 2.60153 R14 2.08441 -0.00007 0.00000 -0.00272 -0.00272 2.08169 R15 2.59824 0.00826 0.00000 0.03220 0.03188 2.63012 R16 2.08230 0.00021 0.00000 0.00330 0.00346 2.08576 R17 2.07728 -0.00045 0.00000 0.00016 0.00016 2.07744 R18 2.08060 0.00024 0.00000 -0.00041 -0.00041 2.08019 R19 2.07781 0.00042 0.00000 -0.00238 -0.00238 2.07542 A1 2.01171 0.00001 0.00000 -0.00043 -0.00043 2.01128 A2 2.10296 0.00034 0.00000 -0.00311 -0.00302 2.09993 A3 1.60041 -0.00105 0.00000 -0.00347 -0.00340 1.59701 A4 2.06965 -0.00069 0.00000 0.00170 0.00157 2.07122 A5 2.08531 -0.00053 0.00000 0.00294 0.00288 2.08819 A6 1.57597 -0.00049 0.00000 0.00016 0.00028 1.57625 A7 1.27822 0.00007 0.00000 0.01102 0.01121 1.28943 A8 1.90481 0.00183 0.00000 0.00446 0.00421 1.90902 A9 1.71460 0.00074 0.00000 -0.00778 -0.00796 1.70664 A10 2.08926 0.00014 0.00000 0.00454 0.00481 2.09407 A11 2.10311 0.00017 0.00000 -0.00428 -0.00448 2.09863 A12 1.94382 -0.00184 0.00000 -0.01161 -0.01212 1.93170 A13 2.03593 -0.00076 0.00000 -0.00986 -0.01026 2.02567 A14 2.06472 0.00006 0.00000 -0.00036 -0.00030 2.06442 A15 2.08643 -0.00084 0.00000 0.00235 0.00245 2.08888 A16 2.12434 0.00074 0.00000 -0.00466 -0.00509 2.11925 A17 2.06660 -0.00002 0.00000 0.00763 0.00796 2.07456 A18 2.12615 -0.00033 0.00000 -0.00986 -0.01081 2.11533 A19 2.08509 0.00030 0.00000 -0.00005 0.00030 2.08539 A20 1.77981 -0.00020 0.00000 -0.01929 -0.01962 1.76019 A21 1.76677 -0.00037 0.00000 0.00905 0.00942 1.77620 A22 2.10401 -0.00012 0.00000 0.00269 0.00284 2.10686 A23 2.09097 -0.00089 0.00000 0.00646 0.00642 2.09739 A24 2.00071 0.00122 0.00000 -0.00416 -0.00428 1.99643 A25 1.78697 -0.00184 0.00000 -0.03379 -0.03400 1.75296 A26 1.53513 0.00014 0.00000 0.01118 0.01111 1.54624 A27 1.77916 -0.00018 0.00000 0.00139 0.00137 1.78053 A28 0.81428 -0.00046 0.00000 -0.00807 -0.00813 0.80615 A29 2.26032 -0.00192 0.00000 -0.03120 -0.03203 2.22829 A30 1.21620 0.00026 0.00000 0.03297 0.03323 1.24943 A31 1.57646 -0.00018 0.00000 -0.01521 -0.01504 1.56142 A32 1.63856 -0.00086 0.00000 -0.04202 -0.04221 1.59635 A33 1.99817 -0.00017 0.00000 0.01417 0.01348 2.01165 A34 1.46005 -0.00032 0.00000 0.01385 0.01408 1.47413 A35 2.11597 -0.00081 0.00000 -0.01490 -0.01506 2.10091 A36 2.08360 0.00141 0.00000 0.01186 0.01185 2.09545 A37 1.99453 0.00021 0.00000 0.01304 0.01296 2.00749 D1 2.74752 -0.00113 0.00000 -0.01597 -0.01592 2.73161 D2 -0.03262 0.00047 0.00000 0.01645 0.01639 -0.01623 D3 -1.78983 -0.00075 0.00000 -0.00201 -0.00208 -1.79191 D4 0.05289 -0.00068 0.00000 -0.01435 -0.01437 0.03852 D5 -2.72725 0.00092 0.00000 0.01807 0.01794 -2.70932 D6 1.79872 -0.00030 0.00000 -0.00039 -0.00054 1.79818 D7 -1.72177 -0.00102 0.00000 -0.01883 -0.01883 -1.74061 D8 1.78127 0.00058 0.00000 0.01359 0.01347 1.79474 D9 0.02406 -0.00064 0.00000 -0.00487 -0.00500 0.01906 D10 -1.26221 -0.00116 0.00000 -0.02277 -0.02289 -1.28511 D11 2.24083 0.00044 0.00000 0.00965 0.00942 2.25025 D12 0.48362 -0.00078 0.00000 -0.00881 -0.00906 0.47456 D13 1.26840 -0.00152 0.00000 -0.03097 -0.03109 1.23731 D14 -0.89692 -0.00032 0.00000 -0.03417 -0.03417 -0.93110 D15 -3.00269 -0.00154 0.00000 -0.03146 -0.03158 -3.03427 D16 1.11517 -0.00035 0.00000 -0.03466 -0.03466 1.08051 D17 -0.88188 -0.00192 0.00000 -0.02725 -0.02741 -0.90929 D18 -3.04721 -0.00072 0.00000 -0.03044 -0.03050 -3.07770 D19 0.83308 -0.00098 0.00000 0.03242 0.03229 0.86537 D20 -1.28858 -0.00001 0.00000 0.04824 0.04824 -1.24034 D21 2.99808 -0.00025 0.00000 0.03240 0.03244 3.03052 D22 -0.06316 -0.00016 0.00000 0.03345 0.03346 -0.02970 D23 2.96686 -0.00072 0.00000 0.00978 0.00959 2.97645 D24 -3.07111 0.00027 0.00000 0.05632 0.05651 -3.01460 D25 -0.04108 -0.00029 0.00000 0.03265 0.03263 -0.00844 D26 -1.97771 0.00096 0.00000 0.03342 0.03321 -1.94450 D27 2.63274 0.00080 0.00000 0.04541 0.04552 2.67826 D28 -0.04838 -0.00003 0.00000 0.03409 0.03402 -0.01436 D29 1.02861 0.00059 0.00000 0.01006 0.00963 1.03824 D30 -0.64413 0.00043 0.00000 0.02205 0.02195 -0.62218 D31 2.95794 -0.00039 0.00000 0.01073 0.01044 2.96838 D32 -0.94668 -0.00097 0.00000 -0.05731 -0.05746 -1.00414 D33 -0.82981 -0.00077 0.00000 -0.08582 -0.08519 -0.91501 D34 -1.41117 -0.00095 0.00000 -0.04848 -0.04875 -1.45992 D35 0.71473 -0.00218 0.00000 -0.06924 -0.06897 0.64575 D36 -2.89293 -0.00012 0.00000 -0.04109 -0.04088 -2.93381 D37 2.08220 -0.00156 0.00000 -0.08076 -0.08101 2.00119 D38 2.19906 -0.00136 0.00000 -0.10926 -0.10874 2.09032 D39 1.61770 -0.00154 0.00000 -0.07192 -0.07230 1.54540 D40 -2.53958 -0.00277 0.00000 -0.09268 -0.09252 -2.63210 D41 0.13594 -0.00071 0.00000 -0.06453 -0.06442 0.07152 Item Value Threshold Converged? Maximum Force 0.009349 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.137363 0.001800 NO RMS Displacement 0.032759 0.001200 NO Predicted change in Energy=-2.239948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395338 -0.234138 -0.039757 2 1 0 -0.563056 -0.559965 0.996853 3 1 0 0.654302 -0.244494 -0.370968 4 6 0 -1.300275 0.604062 -0.662514 5 1 0 -0.978497 1.229139 -1.507872 6 1 0 -2.200852 0.938045 -0.131088 7 1 0 -2.366143 -3.083221 0.193111 8 6 0 -2.006816 -2.373230 -0.569515 9 6 0 -2.938525 -1.536046 -1.184733 10 1 0 -4.001223 -1.630863 -0.910573 11 6 0 -0.653902 -2.203478 -0.759325 12 1 0 -0.258577 -1.874214 -1.735817 13 1 0 0.064873 -2.763204 -0.144011 14 6 0 -2.534167 -0.488964 -2.007667 15 1 0 -1.662386 -0.605958 -2.669519 16 1 0 -3.258679 0.273335 -2.324164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099478 0.000000 3 H 1.100705 1.858068 0.000000 4 C 1.381780 2.156838 2.150678 0.000000 5 H 2.153281 3.105984 2.475920 1.099497 0.000000 6 H 2.154585 2.489712 3.099653 1.097724 1.863980 7 H 3.472114 3.203739 4.183257 3.932458 4.838941 8 C 2.730058 2.797477 3.413573 3.061391 3.861996 9 C 3.077943 3.369704 3.903680 2.745294 3.404758 10 H 3.963782 4.075057 4.887443 3.514476 4.203956 11 C 2.112566 2.406979 2.387433 2.882612 3.528250 12 H 2.363298 3.047531 2.313471 2.894644 3.193908 13 H 2.572710 2.559321 2.596696 3.670279 4.345980 14 C 2.917567 3.594087 3.592337 2.127589 2.371030 15 H 2.942670 3.827914 3.283448 2.371359 2.276995 16 H 3.697941 4.357744 4.403923 2.589558 2.603675 6 7 8 9 10 6 H 0.000000 7 H 4.037698 0.000000 8 C 3.345805 1.102181 0.000000 9 C 2.788450 2.149378 1.395511 0.000000 10 H 3.232371 2.449684 2.155247 1.101581 0.000000 11 C 3.557655 2.147755 1.376670 2.417838 3.399312 12 H 3.775764 3.102305 2.160003 2.756841 3.840266 13 H 4.339691 2.475055 2.150588 3.407260 4.289866 14 C 2.380967 3.406146 2.428341 1.391800 2.158658 15 H 3.019523 3.850553 2.766206 2.167530 3.100722 16 H 2.523969 4.289494 3.413247 2.162096 2.485071 11 12 13 14 15 11 C 0.000000 12 H 1.103736 0.000000 13 H 1.099336 1.851693 0.000000 14 C 2.834310 2.677896 3.924333 0.000000 15 H 2.686625 2.109728 3.743704 1.100789 0.000000 16 H 3.920228 3.736138 5.001963 1.098265 1.854879 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.517707 0.585338 -0.256602 2 1 0 1.413182 1.143386 -1.198149 3 1 0 2.100980 1.092327 0.527175 4 6 0 1.412636 -0.792408 -0.247017 5 1 0 1.879821 -1.373463 0.561072 6 1 0 1.208852 -1.337842 -1.177593 7 1 0 -1.776943 1.375441 -1.015939 8 6 0 -1.204138 0.796274 -0.273469 9 6 0 -1.325239 -0.593941 -0.282916 10 1 0 -2.007447 -1.063365 -1.009355 11 6 0 -0.262438 1.429436 0.505971 12 1 0 0.003515 1.034033 1.501541 13 1 0 -0.072884 2.504864 0.379227 14 6 0 -0.490026 -1.395675 0.489581 15 1 0 -0.175473 -1.068068 1.492311 16 1 0 -0.464622 -2.481456 0.326418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3971625 3.8190243 2.4275606 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.8080092714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 8.973192 Diff= 0.464D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.478121 Diff=-0.550D+01 RMSDP= 0.615D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.093754 Diff=-0.384D+00 RMSDP= 0.278D-02. It= 4 PL= 0.145D-02 DiagD=F ESCF= 3.038894 Diff=-0.549D-01 RMSDP= 0.386D-03. It= 5 PL= 0.635D-03 DiagD=F ESCF= 3.052373 Diff= 0.135D-01 RMSDP= 0.201D-03. It= 6 PL= 0.303D-03 DiagD=F ESCF= 3.052120 Diff=-0.253D-03 RMSDP= 0.208D-03. It= 7 PL= 0.732D-04 DiagD=F ESCF= 3.051937 Diff=-0.183D-03 RMSDP= 0.413D-04. It= 8 PL= 0.408D-04 DiagD=F ESCF= 3.052003 Diff= 0.650D-04 RMSDP= 0.309D-04. 3-point extrapolation. It= 9 PL= 0.246D-04 DiagD=F ESCF= 3.051998 Diff=-0.473D-05 RMSDP= 0.572D-04. It= 10 PL= 0.808D-04 DiagD=F ESCF= 3.051993 Diff=-0.508D-05 RMSDP= 0.397D-04. It= 11 PL= 0.312D-04 DiagD=F ESCF= 3.052002 Diff= 0.911D-05 RMSDP= 0.298D-04. It= 12 PL= 0.197D-04 DiagD=F ESCF= 3.051997 Diff=-0.438D-05 RMSDP= 0.611D-04. It= 13 PL= 0.379D-05 DiagD=F ESCF= 3.051986 Diff=-0.118D-04 RMSDP= 0.772D-05. 4-point extrapolation. It= 14 PL= 0.257D-05 DiagD=F ESCF= 3.051992 Diff= 0.632D-05 RMSDP= 0.588D-05. It= 15 PL= 0.450D-05 DiagD=F ESCF= 3.051992 Diff=-0.215D-06 RMSDP= 0.250D-04. It= 16 PL= 0.167D-05 DiagD=F ESCF= 3.051990 Diff=-0.212D-05 RMSDP= 0.352D-05. It= 17 PL= 0.133D-05 DiagD=F ESCF= 3.051992 Diff= 0.202D-05 RMSDP= 0.265D-05. 3-point extrapolation. It= 18 PL= 0.915D-06 DiagD=F ESCF= 3.051992 Diff=-0.348D-07 RMSDP= 0.672D-05. It= 19 PL= 0.363D-05 DiagD=F ESCF= 3.051992 Diff=-0.161D-07 RMSDP= 0.307D-05. It= 20 PL= 0.108D-05 DiagD=F ESCF= 3.051992 Diff= 0.320D-07 RMSDP= 0.233D-05. It= 21 PL= 0.789D-06 DiagD=F ESCF= 3.051992 Diff=-0.267D-07 RMSDP= 0.665D-05. It= 22 PL= 0.249D-06 DiagD=F ESCF= 3.051991 Diff=-0.127D-06 RMSDP= 0.164D-06. It= 23 PL= 0.143D-06 DiagD=F ESCF= 3.051992 Diff= 0.910D-07 RMSDP= 0.125D-06. It= 24 PL= 0.987D-07 DiagD=F ESCF= 3.051992 Diff=-0.754D-10 RMSDP= 0.230D-06. It= 25 PL= 0.342D-07 DiagD=F ESCF= 3.051992 Diff=-0.179D-09 RMSDP= 0.387D-07. Energy= 0.112160821930 NIter= 26. Dipole moment= 0.193845 -0.016263 0.059677 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000585194 -0.001838713 -0.000368971 2 1 -0.000262626 0.000132978 -0.000025918 3 1 0.000125655 -0.000184237 0.000321215 4 6 -0.002863646 -0.002242883 -0.002585654 5 1 0.000524290 0.001834600 0.001040143 6 1 -0.000066734 0.001602969 0.001053023 7 1 -0.000073990 0.000380075 0.000570513 8 6 -0.007116253 -0.001026371 0.001016008 9 6 0.001596357 0.007603400 -0.007626330 10 1 0.000632617 0.001300615 0.001746344 11 6 0.008476704 0.000790517 -0.003268678 12 1 -0.000178205 0.000229010 0.001341058 13 1 -0.000149205 0.000496350 0.000435294 14 6 -0.001646908 -0.009646150 0.005519000 15 1 0.000412253 0.000814322 0.000560711 16 1 0.000004496 -0.000246482 0.000272244 ------------------------------------------------------------------- Cartesian Forces: Max 0.009646150 RMS 0.002966104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009634231 RMS 0.001353133 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.10042 -0.00361 0.00045 0.00386 0.00415 Eigenvalues --- 0.00963 0.01129 0.01248 0.01356 0.01713 Eigenvalues --- 0.01725 0.02005 0.02884 0.03192 0.03347 Eigenvalues --- 0.03678 0.04318 0.04753 0.04996 0.05467 Eigenvalues --- 0.06113 0.06459 0.06988 0.07550 0.07917 Eigenvalues --- 0.10248 0.10603 0.13070 0.29025 0.30699 Eigenvalues --- 0.32818 0.33198 0.35700 0.37052 0.37173 Eigenvalues --- 0.39100 0.40230 0.40810 0.42288 0.43273 Eigenvalues --- 0.62379 0.750031000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00028 0.00064 -0.13407 0.60526 0.05895 R6 R7 R8 R9 R10 1 -0.00871 -0.00359 0.44047 0.05011 0.06091 R11 R12 R13 R14 R15 1 0.00586 0.07783 -0.08716 0.00617 -0.06599 R16 R17 R18 R19 A1 1 -0.03792 0.00813 -0.00753 0.01042 -0.01859 A2 A3 A4 A5 A6 1 0.02657 0.01075 -0.02253 0.05753 0.03995 A7 A8 A9 A10 A11 1 0.00335 -0.19753 -0.10669 0.06141 0.05094 A12 A13 A14 A15 A16 1 0.15926 -0.04626 -0.02882 0.01030 0.01400 A17 A18 A19 A20 A21 1 -0.03112 0.02140 0.00973 0.08507 -0.04454 A22 A23 A24 A25 A26 1 0.14711 -0.02448 -0.03705 -0.02667 -0.07897 A27 A28 A29 A30 A31 1 0.03255 -0.02539 -0.03625 -0.06870 0.03365 A32 A33 A34 A35 A36 1 -0.00778 -0.09194 0.02429 0.02698 -0.00494 A37 D1 D2 D3 D4 1 0.00907 0.17660 -0.00533 0.08538 0.01550 D5 D6 D7 D8 D9 1 -0.16644 -0.07572 0.06768 -0.11426 -0.02355 D10 D11 D12 D13 D14 1 0.07074 -0.11120 -0.02048 0.02541 0.03615 D15 D16 D17 D18 D19 1 0.00827 0.01901 0.04300 0.05374 -0.01663 D20 D21 D22 D23 D24 1 -0.02623 -0.02025 0.03422 0.03500 0.06655 D25 D26 D27 D28 D29 1 0.06733 0.02683 0.23136 0.02056 -0.00938 D30 D31 D32 D33 D34 1 0.19516 -0.01565 0.00886 0.00144 0.01300 D35 D36 D37 D38 D39 1 -0.09431 -0.01072 0.00654 -0.00088 0.01068 D40 D41 1 -0.09664 -0.01304 RFO step: Lambda0=3.751965464D-05 Lambda=-5.67903098D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.209 Iteration 1 RMS(Cart)= 0.02892660 RMS(Int)= 0.00073659 Iteration 2 RMS(Cart)= 0.00074240 RMS(Int)= 0.00028552 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00028552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07771 -0.00002 0.00000 0.00060 0.00060 2.07832 R2 2.08003 0.00002 0.00000 -0.00077 -0.00077 2.07926 R3 2.61119 0.00109 0.00000 0.00095 0.00107 2.61225 R4 3.99217 -0.00189 0.00000 0.00425 0.00464 3.99681 R5 4.46599 0.00002 0.00000 0.01578 0.01571 4.48170 R6 2.07775 -0.00012 0.00000 0.00372 0.00402 2.08176 R7 2.07440 0.00083 0.00000 0.00316 0.00336 2.07776 R8 4.02056 -0.00091 0.00000 -0.02024 -0.02096 3.99960 R9 4.48060 0.00118 0.00000 0.01024 0.01034 4.49094 R10 4.49938 -0.00008 0.00000 0.02604 0.02608 4.52546 R11 2.08282 0.00017 0.00000 -0.00087 -0.00087 2.08195 R12 2.63713 0.00045 0.00000 0.00298 0.00285 2.63999 R13 2.60153 0.00665 0.00000 0.01344 0.01358 2.61510 R14 2.08169 -0.00029 0.00000 0.00041 0.00041 2.08210 R15 2.63012 -0.00963 0.00000 -0.03467 -0.03493 2.59520 R16 2.08576 -0.00142 0.00000 -0.01334 -0.01325 2.07251 R17 2.07744 -0.00011 0.00000 0.00027 0.00027 2.07771 R18 2.08019 -0.00010 0.00000 0.00016 0.00016 2.08035 R19 2.07542 -0.00025 0.00000 0.00187 0.00187 2.07729 A1 2.01128 -0.00005 0.00000 0.00004 0.00007 2.01135 A2 2.09993 -0.00079 0.00000 -0.01032 -0.01037 2.08956 A3 1.59701 0.00048 0.00000 -0.00776 -0.00767 1.58934 A4 2.07122 0.00013 0.00000 -0.01503 -0.01501 2.05622 A5 2.08819 0.00080 0.00000 0.00846 0.00848 2.09667 A6 1.57625 -0.00055 0.00000 0.01526 0.01514 1.59139 A7 1.28943 -0.00034 0.00000 0.00862 0.00868 1.29812 A8 1.90902 0.00014 0.00000 -0.00260 -0.00278 1.90624 A9 1.70664 0.00059 0.00000 0.01515 0.01497 1.72161 A10 2.09407 -0.00030 0.00000 0.00128 0.00140 2.09547 A11 2.09863 -0.00019 0.00000 -0.00805 -0.00815 2.09048 A12 1.93170 -0.00014 0.00000 -0.00673 -0.00756 1.92414 A13 2.02567 0.00008 0.00000 -0.00473 -0.00518 2.02049 A14 2.06442 0.00028 0.00000 0.00188 0.00197 2.06639 A15 2.08888 0.00040 0.00000 0.00084 0.00096 2.08984 A16 2.11925 -0.00069 0.00000 -0.00593 -0.00640 2.11285 A17 2.07456 -0.00067 0.00000 -0.00162 -0.00135 2.07321 A18 2.11533 0.00129 0.00000 -0.00883 -0.00969 2.10565 A19 2.08539 -0.00065 0.00000 0.00760 0.00788 2.09328 A20 1.76019 -0.00217 0.00000 -0.01558 -0.01534 1.74485 A21 1.77620 0.00004 0.00000 0.00017 0.00012 1.77632 A22 2.10686 -0.00016 0.00000 0.01997 0.02008 2.12694 A23 2.09739 0.00075 0.00000 -0.00713 -0.00724 2.09015 A24 1.99643 -0.00018 0.00000 -0.00929 -0.00934 1.98708 A25 1.75296 0.00039 0.00000 -0.02302 -0.02323 1.72973 A26 1.54624 -0.00037 0.00000 0.01710 0.01736 1.56359 A27 1.78053 -0.00023 0.00000 -0.00768 -0.00791 1.77263 A28 0.80615 0.00006 0.00000 -0.00331 -0.00334 0.80281 A29 2.22829 0.00035 0.00000 -0.01693 -0.01856 2.20973 A30 1.24943 -0.00016 0.00000 0.03165 0.03206 1.28149 A31 1.56142 -0.00027 0.00000 -0.02801 -0.02806 1.53336 A32 1.59635 -0.00031 0.00000 -0.04745 -0.04739 1.54896 A33 2.01165 -0.00012 0.00000 0.01920 0.01909 2.03074 A34 1.47413 -0.00023 0.00000 0.01027 0.01045 1.48458 A35 2.10091 0.00107 0.00000 0.02557 0.02578 2.12669 A36 2.09545 -0.00096 0.00000 -0.00590 -0.00618 2.08928 A37 2.00749 0.00004 0.00000 -0.01259 -0.01265 1.99484 D1 2.73161 -0.00054 0.00000 -0.02921 -0.02908 2.70253 D2 -0.01623 0.00065 0.00000 0.00528 0.00520 -0.01102 D3 -1.79191 0.00059 0.00000 -0.01514 -0.01507 -1.80699 D4 0.03852 -0.00043 0.00000 -0.02464 -0.02452 0.01399 D5 -2.70932 0.00075 0.00000 0.00985 0.00976 -2.69956 D6 1.79818 0.00070 0.00000 -0.01057 -0.01052 1.78766 D7 -1.74061 -0.00022 0.00000 -0.04602 -0.04575 -1.78636 D8 1.79474 0.00096 0.00000 -0.01153 -0.01146 1.78328 D9 0.01906 0.00091 0.00000 -0.03195 -0.03174 -0.01269 D10 -1.28511 -0.00037 0.00000 -0.04291 -0.04295 -1.32805 D11 2.25025 0.00082 0.00000 -0.00842 -0.00866 2.24158 D12 0.47456 0.00076 0.00000 -0.02884 -0.02894 0.44562 D13 1.23731 0.00021 0.00000 0.00010 0.00022 1.23753 D14 -0.93110 0.00021 0.00000 0.01375 0.01377 -0.91733 D15 -3.03427 0.00015 0.00000 0.00049 0.00057 -3.03370 D16 1.08051 0.00015 0.00000 0.01414 0.01411 1.09462 D17 -0.90929 0.00082 0.00000 0.01543 0.01550 -0.89379 D18 -3.07770 0.00082 0.00000 0.02908 0.02905 -3.04865 D19 0.86537 0.00119 0.00000 0.06329 0.06326 0.92864 D20 -1.24034 0.00015 0.00000 0.03565 0.03568 -1.20466 D21 3.03052 0.00021 0.00000 0.04529 0.04540 3.07592 D22 -0.02970 -0.00006 0.00000 0.03445 0.03442 0.00472 D23 2.97645 -0.00041 0.00000 0.01073 0.01059 2.98704 D24 -3.01460 -0.00006 0.00000 0.05780 0.05792 -2.95668 D25 -0.00844 -0.00041 0.00000 0.03408 0.03408 0.02564 D26 -1.94450 0.00068 0.00000 0.01878 0.01852 -1.92598 D27 2.67826 0.00057 0.00000 0.01196 0.01199 2.69026 D28 -0.01436 -0.00046 0.00000 0.00518 0.00525 -0.00911 D29 1.03824 0.00067 0.00000 -0.00481 -0.00521 1.03303 D30 -0.62218 0.00056 0.00000 -0.01164 -0.01173 -0.63391 D31 2.96838 -0.00047 0.00000 -0.01841 -0.01847 2.94991 D32 -1.00414 -0.00041 0.00000 -0.05890 -0.05876 -1.06290 D33 -0.91501 -0.00117 0.00000 -0.10042 -0.09992 -1.01492 D34 -1.45992 -0.00041 0.00000 -0.04664 -0.04605 -1.50597 D35 0.64575 -0.00037 0.00000 -0.04664 -0.04674 0.59902 D36 -2.93381 0.00000 0.00000 -0.03122 -0.03110 -2.96491 D37 2.00119 -0.00076 0.00000 -0.08349 -0.08359 1.91760 D38 2.09032 -0.00152 0.00000 -0.12501 -0.12475 1.96558 D39 1.54540 -0.00076 0.00000 -0.07122 -0.07088 1.47453 D40 -2.63210 -0.00072 0.00000 -0.07123 -0.07157 -2.70367 D41 0.07152 -0.00035 0.00000 -0.05580 -0.05593 0.01559 Item Value Threshold Converged? Maximum Force 0.009634 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.137713 0.001800 NO RMS Displacement 0.029069 0.001200 NO Predicted change in Energy=-1.310944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400894 -0.237793 -0.050945 2 1 0 -0.564885 -0.575422 0.982819 3 1 0 0.649114 -0.225545 -0.379559 4 6 0 -1.327202 0.590524 -0.656519 5 1 0 -1.018544 1.255472 -1.478800 6 1 0 -2.227217 0.898407 -0.105082 7 1 0 -2.369898 -3.061524 0.202739 8 6 0 -2.010220 -2.368140 -0.574201 9 6 0 -2.933873 -1.513907 -1.181505 10 1 0 -3.987340 -1.557988 -0.861781 11 6 0 -0.650454 -2.208910 -0.776025 12 1 0 -0.241899 -1.891792 -1.743147 13 1 0 0.062765 -2.768742 -0.154125 14 6 0 -2.513568 -0.510806 -2.020035 15 1 0 -1.636455 -0.630096 -2.674532 16 1 0 -3.228694 0.253070 -2.356862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099797 0.000000 3 H 1.100297 1.858032 0.000000 4 C 1.382344 2.151275 2.156038 0.000000 5 H 2.156409 3.101216 2.486528 1.101622 0.000000 6 H 2.151590 2.473671 3.100304 1.099501 1.864266 7 H 3.451781 3.169748 4.182856 3.893968 4.825990 8 C 2.720681 2.779774 3.420623 3.037595 3.864231 9 C 3.053296 3.343226 3.891117 2.699191 3.380286 10 H 3.906785 4.010135 4.848159 3.425576 4.136426 11 C 2.115023 2.401903 2.404121 2.882551 3.554057 12 H 2.371611 3.044346 2.330163 2.918996 3.252434 13 H 2.575137 2.548969 2.619634 3.670024 4.372447 14 C 2.900904 3.580317 3.574226 2.116499 2.376504 15 H 2.926384 3.811491 3.264106 2.378639 2.316669 16 H 3.681665 4.351522 4.379063 2.573075 2.580807 6 7 8 9 10 6 H 0.000000 7 H 3.974439 0.000000 8 C 3.307188 1.101719 0.000000 9 C 2.734467 2.151584 1.397021 0.000000 10 H 3.115205 2.451518 2.155934 1.101798 0.000000 11 C 3.548488 2.154395 1.383854 2.421042 3.400862 12 H 3.796045 3.111772 2.172625 2.775781 3.862196 13 H 4.323703 2.476070 2.152722 3.407339 4.286030 14 C 2.394770 3.386374 2.406966 1.373318 2.147126 15 H 3.047522 3.837769 2.751706 2.166459 3.110259 16 H 2.547534 4.274999 3.396071 2.142567 2.467943 11 12 13 14 15 11 C 0.000000 12 H 1.096725 0.000000 13 H 1.099478 1.840340 0.000000 14 C 2.811106 2.672877 3.900947 0.000000 15 H 2.658794 2.098605 3.716666 1.100873 0.000000 16 H 3.899707 3.728005 4.981676 1.099256 1.848275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.507797 0.591511 -0.249676 2 1 0 1.395635 1.151084 -1.189809 3 1 0 2.100921 1.095186 0.528250 4 6 0 1.397547 -0.786420 -0.254899 5 1 0 1.892752 -1.382613 0.527979 6 1 0 1.188136 -1.313859 -1.196631 7 1 0 -1.765250 1.341688 -1.049167 8 6 0 -1.206276 0.777597 -0.285535 9 6 0 -1.296048 -0.616525 -0.291166 10 1 0 -1.917020 -1.105107 -1.059046 11 6 0 -0.279673 1.430129 0.508606 12 1 0 -0.013259 1.064015 1.507500 13 1 0 -0.100681 2.505649 0.366929 14 6 0 -0.483709 -1.373549 0.516932 15 1 0 -0.172965 -1.028490 1.515077 16 1 0 -0.446100 -2.464011 0.383354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4006509 3.8589147 2.4634516 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.1403789553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.814497 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.438659 Diff=-0.538D+01 RMSDP= 0.585D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.078958 Diff=-0.360D+00 RMSDP= 0.248D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.032668 Diff=-0.463D-01 RMSDP= 0.285D-03. It= 5 PL= 0.560D-03 DiagD=F ESCF= 3.044641 Diff= 0.120D-01 RMSDP= 0.160D-03. It= 6 PL= 0.271D-03 DiagD=F ESCF= 3.044492 Diff=-0.149D-03 RMSDP= 0.188D-03. It= 7 PL= 0.691D-04 DiagD=F ESCF= 3.044353 Diff=-0.139D-03 RMSDP= 0.500D-04. It= 8 PL= 0.387D-04 DiagD=F ESCF= 3.044392 Diff= 0.394D-04 RMSDP= 0.377D-04. 3-point extrapolation. It= 9 PL= 0.232D-04 DiagD=F ESCF= 3.044385 Diff=-0.704D-05 RMSDP= 0.730D-04. It= 10 PL= 0.761D-04 DiagD=F ESCF= 3.044378 Diff=-0.667D-05 RMSDP= 0.476D-04. It= 11 PL= 0.285D-04 DiagD=F ESCF= 3.044391 Diff= 0.122D-04 RMSDP= 0.359D-04. It= 12 PL= 0.180D-04 DiagD=F ESCF= 3.044384 Diff=-0.636D-05 RMSDP= 0.771D-04. 3-point extrapolation. It= 13 PL= 0.332D-05 DiagD=F ESCF= 3.044366 Diff=-0.185D-04 RMSDP= 0.834D-05. It= 14 PL= 0.272D-05 DiagD=F ESCF= 3.044377 Diff= 0.118D-04 RMSDP= 0.610D-05. It= 15 PL= 0.184D-05 DiagD=F ESCF= 3.044376 Diff=-0.148D-05 RMSDP= 0.133D-04. It= 16 PL= 0.790D-06 DiagD=F ESCF= 3.044375 Diff=-0.548D-06 RMSDP= 0.139D-05. 4-point extrapolation. It= 17 PL= 0.523D-06 DiagD=F ESCF= 3.044376 Diff= 0.313D-06 RMSDP= 0.106D-05. It= 18 PL= 0.491D-06 DiagD=F ESCF= 3.044376 Diff= 0.171D-07 RMSDP= 0.710D-06. It= 19 PL= 0.229D-06 DiagD=F ESCF= 3.044376 Diff=-0.268D-07 RMSDP= 0.538D-06. It= 20 PL= 0.177D-06 DiagD=F ESCF= 3.044376 Diff=-0.144D-08 RMSDP= 0.407D-06. 3-point extrapolation. It= 21 PL= 0.143D-06 DiagD=F ESCF= 3.044376 Diff=-0.809D-09 RMSDP= 0.105D-05. It= 22 PL= 0.566D-06 DiagD=F ESCF= 3.044376 Diff=-0.362D-09 RMSDP= 0.471D-06. It= 23 PL= 0.149D-06 DiagD=F ESCF= 3.044376 Diff= 0.719D-09 RMSDP= 0.356D-06. It= 24 PL= 0.118D-06 DiagD=F ESCF= 3.044376 Diff=-0.614D-09 RMSDP= 0.997D-06. It= 25 PL= 0.315D-07 DiagD=F ESCF= 3.044376 Diff=-0.288D-08 RMSDP= 0.297D-07. Energy= 0.111880938980 NIter= 26. Dipole moment= 0.209054 -0.021006 0.053162 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004185 -0.001725306 0.000290696 2 1 0.000291982 -0.000212381 0.000115844 3 1 -0.000330602 -0.000467904 -0.000298785 4 6 -0.000429763 0.000999521 -0.002078399 5 1 -0.000163503 0.000123614 0.001385994 6 1 0.000152982 0.000911391 -0.000079635 7 1 0.000371885 0.000147739 0.000244841 8 6 0.001217836 -0.000351663 0.001513230 9 6 -0.001676411 -0.008692443 0.004251940 10 1 0.000154439 -0.000110712 0.000506831 11 6 -0.000384522 -0.002230493 0.002854277 12 1 -0.000165857 0.001814188 -0.002483986 13 1 -0.000258298 0.000026187 0.000736498 14 6 0.000774005 0.009269132 -0.007310416 15 1 0.000458356 -0.000239424 0.000601906 16 1 -0.000016714 0.000738554 -0.000250837 ------------------------------------------------------------------- Cartesian Forces: Max 0.009269132 RMS 0.002403869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010914488 RMS 0.001320396 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.10008 -0.00576 0.00257 0.00377 0.00416 Eigenvalues --- 0.00995 0.01157 0.01246 0.01360 0.01721 Eigenvalues --- 0.01784 0.02002 0.02886 0.03176 0.03342 Eigenvalues --- 0.03716 0.04302 0.04845 0.04963 0.05463 Eigenvalues --- 0.06111 0.06442 0.06935 0.07548 0.07888 Eigenvalues --- 0.10214 0.10571 0.12987 0.29240 0.31198 Eigenvalues --- 0.32714 0.33461 0.35700 0.37049 0.37430 Eigenvalues --- 0.39099 0.40231 0.40825 0.42285 0.43499 Eigenvalues --- 0.62171 0.750351000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00032 0.00065 -0.13354 0.60363 0.06144 R6 R7 R8 R9 R10 1 -0.00913 -0.00435 0.44144 0.04879 0.06046 R11 R12 R13 R14 R15 1 0.00587 0.07742 -0.08856 0.00604 -0.06288 R16 R17 R18 R19 A1 1 -0.03769 0.00813 -0.00754 0.01041 -0.01828 A2 A3 A4 A5 A6 1 0.02543 0.00986 -0.02372 0.05914 0.03995 A7 A8 A9 A10 A11 1 0.00324 -0.19747 -0.10652 0.06381 0.05219 A12 A13 A14 A15 A16 1 0.16063 -0.04320 -0.02811 0.00971 0.01331 A17 A18 A19 A20 A21 1 -0.03112 0.02135 0.01002 0.08709 -0.04532 A22 A23 A24 A25 A26 1 0.14675 -0.02464 -0.03814 -0.02379 -0.08073 A27 A28 A29 A30 A31 1 0.03415 -0.02457 -0.03213 -0.06943 0.03309 A32 A33 A34 A35 A36 1 -0.00486 -0.09151 0.02250 0.02685 -0.00635 A37 D1 D2 D3 D4 1 0.00860 0.17631 -0.00603 0.08569 0.01540 D5 D6 D7 D8 D9 1 -0.16694 -0.07522 0.06977 -0.11258 -0.02086 D10 D11 D12 D13 D14 1 0.07013 -0.11221 -0.02049 0.02608 0.03658 D15 D16 D17 D18 D19 1 0.00931 0.01982 0.04182 0.05232 -0.01595 D20 D21 D22 D23 D24 1 -0.02612 -0.01996 0.03377 0.03638 0.06505 D25 D26 D27 D28 D29 1 0.06766 0.02665 0.23286 0.02025 -0.00889 D30 D31 D32 D33 D34 1 0.19732 -0.01528 0.01351 0.00552 0.01396 D35 D36 D37 D38 D39 1 -0.09248 -0.00976 0.01243 0.00444 0.01288 D40 D41 1 -0.09357 -0.01084 RFO step: Lambda0=3.784302808D-05 Lambda=-6.03215209D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.069 Iteration 1 RMS(Cart)= 0.02910506 RMS(Int)= 0.00067708 Iteration 2 RMS(Cart)= 0.00060011 RMS(Int)= 0.00029684 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00029684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07832 0.00013 0.00000 0.00011 0.00011 2.07842 R2 2.07926 -0.00023 0.00000 -0.00105 -0.00105 2.07821 R3 2.61225 0.00237 0.00000 0.00151 0.00144 2.61370 R4 3.99681 -0.00023 0.00000 0.02777 0.02792 4.02474 R5 4.48170 -0.00029 0.00000 -0.00072 -0.00079 4.48091 R6 2.08176 -0.00062 0.00000 0.00679 0.00703 2.08880 R7 2.07776 -0.00015 0.00000 0.00408 0.00449 2.08225 R8 3.99960 -0.00044 0.00000 -0.02760 -0.02836 3.97124 R9 4.49094 -0.00020 0.00000 -0.00998 -0.00983 4.48111 R10 4.52546 0.00065 0.00000 0.01945 0.01954 4.54500 R11 2.08195 -0.00004 0.00000 0.00014 0.00014 2.08209 R12 2.63999 0.00123 0.00000 0.00004 0.00010 2.64009 R13 2.61510 -0.00111 0.00000 -0.00337 -0.00326 2.61185 R14 2.08210 0.00000 0.00000 -0.00144 -0.00144 2.08065 R15 2.59520 0.01091 0.00000 0.03043 0.03038 2.62558 R16 2.07251 0.00292 0.00000 0.00501 0.00507 2.07758 R17 2.07771 0.00024 0.00000 -0.00046 -0.00046 2.07725 R18 2.08035 0.00003 0.00000 -0.00006 -0.00006 2.08029 R19 2.07729 0.00060 0.00000 -0.00199 -0.00199 2.07531 A1 2.01135 0.00000 0.00000 0.00042 0.00043 2.01178 A2 2.08956 0.00057 0.00000 0.00038 0.00045 2.09001 A3 1.58934 -0.00127 0.00000 -0.02192 -0.02168 1.56766 A4 2.05622 -0.00032 0.00000 -0.02334 -0.02327 2.03295 A5 2.09667 -0.00069 0.00000 0.00170 0.00167 2.09834 A6 1.59139 -0.00056 0.00000 0.00977 0.00990 1.60129 A7 1.29812 -0.00029 0.00000 -0.00047 -0.00030 1.29782 A8 1.90624 0.00197 0.00000 0.00579 0.00521 1.91145 A9 1.72161 0.00048 0.00000 0.01753 0.01718 1.73879 A10 2.09547 0.00025 0.00000 0.00077 0.00062 2.09609 A11 2.09048 0.00054 0.00000 -0.00974 -0.00962 2.08086 A12 1.92414 -0.00076 0.00000 -0.00336 -0.00426 1.91988 A13 2.02049 -0.00088 0.00000 -0.00129 -0.00151 2.01898 A14 2.06639 0.00035 0.00000 -0.00131 -0.00133 2.06505 A15 2.08984 -0.00026 0.00000 -0.00191 -0.00193 2.08791 A16 2.11285 -0.00011 0.00000 0.00159 0.00155 2.11439 A17 2.07321 -0.00061 0.00000 0.00312 0.00303 2.07625 A18 2.10565 0.00035 0.00000 -0.00231 -0.00259 2.10306 A19 2.09328 0.00018 0.00000 -0.00468 -0.00469 2.08859 A20 1.74485 0.00026 0.00000 0.00522 0.00477 1.74962 A21 1.77632 0.00015 0.00000 0.01270 0.01284 1.78916 A22 2.12694 -0.00118 0.00000 -0.01665 -0.01646 2.11048 A23 2.09015 -0.00041 0.00000 0.01116 0.01105 2.10119 A24 1.98708 0.00174 0.00000 0.00332 0.00325 1.99034 A25 1.72973 -0.00098 0.00000 -0.01299 -0.01312 1.71661 A26 1.56359 0.00007 0.00000 0.01009 0.01020 1.57379 A27 1.77263 0.00013 0.00000 -0.00025 -0.00036 1.77227 A28 0.80281 -0.00044 0.00000 0.00092 0.00095 0.80376 A29 2.20973 -0.00117 0.00000 -0.00741 -0.00841 2.20132 A30 1.28149 0.00014 0.00000 0.03993 0.04082 1.32231 A31 1.53336 0.00020 0.00000 -0.02852 -0.02820 1.50515 A32 1.54896 0.00005 0.00000 -0.03462 -0.03438 1.51458 A33 2.03074 -0.00013 0.00000 0.01693 0.01531 2.04606 A34 1.48458 -0.00015 0.00000 0.02455 0.02488 1.50946 A35 2.12669 -0.00114 0.00000 -0.02699 -0.02700 2.09969 A36 2.08928 0.00138 0.00000 0.01400 0.01410 2.10338 A37 1.99484 0.00003 0.00000 0.01385 0.01377 2.00861 D1 2.70253 -0.00062 0.00000 -0.04381 -0.04355 2.65898 D2 -0.01102 -0.00016 0.00000 -0.01631 -0.01636 -0.02738 D3 -1.80699 -0.00068 0.00000 -0.03795 -0.03791 -1.84489 D4 0.01399 -0.00033 0.00000 -0.05015 -0.05007 -0.03608 D5 -2.69956 0.00013 0.00000 -0.02265 -0.02289 -2.72244 D6 1.78766 -0.00039 0.00000 -0.04429 -0.04443 1.74323 D7 -1.78636 -0.00062 0.00000 -0.06719 -0.06697 -1.85332 D8 1.78328 -0.00016 0.00000 -0.03969 -0.03978 1.74350 D9 -0.01269 -0.00068 0.00000 -0.06133 -0.06132 -0.07401 D10 -1.32805 -0.00025 0.00000 -0.05947 -0.05940 -1.38745 D11 2.24158 0.00021 0.00000 -0.03198 -0.03221 2.20937 D12 0.44562 -0.00031 0.00000 -0.05361 -0.05376 0.39186 D13 1.23753 -0.00041 0.00000 0.04283 0.04288 1.28041 D14 -0.91733 -0.00011 0.00000 0.02445 0.02447 -0.89286 D15 -3.03370 -0.00046 0.00000 0.04286 0.04283 -2.99087 D16 1.09462 -0.00017 0.00000 0.02448 0.02441 1.11903 D17 -0.89379 -0.00097 0.00000 0.05031 0.05030 -0.84350 D18 -3.04865 -0.00067 0.00000 0.03193 0.03188 -3.01677 D19 0.92864 -0.00143 0.00000 0.05392 0.05383 0.98246 D20 -1.20466 -0.00019 0.00000 0.08071 0.08063 -1.12403 D21 3.07592 -0.00025 0.00000 0.06430 0.06426 3.14018 D22 0.00472 -0.00018 0.00000 0.03405 0.03413 0.03885 D23 2.98704 -0.00067 0.00000 0.00595 0.00581 2.99286 D24 -2.95668 0.00000 0.00000 0.04460 0.04488 -2.91180 D25 0.02564 -0.00049 0.00000 0.01650 0.01657 0.04221 D26 -1.92598 -0.00050 0.00000 -0.01684 -0.01697 -1.94295 D27 2.69026 0.00053 0.00000 0.00169 0.00174 2.69200 D28 -0.00911 -0.00030 0.00000 0.00651 0.00652 -0.00258 D29 1.03303 -0.00061 0.00000 -0.02746 -0.02779 1.00524 D30 -0.63391 0.00042 0.00000 -0.00893 -0.00909 -0.64300 D31 2.94991 -0.00041 0.00000 -0.00412 -0.00430 2.94560 D32 -1.06290 0.00050 0.00000 -0.02916 -0.02924 -1.09214 D33 -1.01492 0.00115 0.00000 -0.06179 -0.06175 -1.07667 D34 -1.50597 0.00022 0.00000 -0.01824 -0.01792 -1.52389 D35 0.59902 -0.00030 0.00000 -0.03125 -0.03090 0.56812 D36 -2.96491 0.00049 0.00000 -0.02542 -0.02516 -2.99007 D37 1.91760 -0.00007 0.00000 -0.05687 -0.05705 1.86055 D38 1.96558 0.00058 0.00000 -0.08950 -0.08956 1.87601 D39 1.47453 -0.00034 0.00000 -0.04595 -0.04574 1.42879 D40 -2.70367 -0.00086 0.00000 -0.05896 -0.05871 -2.76238 D41 0.01559 -0.00008 0.00000 -0.05313 -0.05297 -0.03738 Item Value Threshold Converged? Maximum Force 0.010914 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.090895 0.001800 NO RMS Displacement 0.029133 0.001200 NO Predicted change in Energy=-6.693654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397714 -0.227389 -0.070620 2 1 0 -0.530228 -0.573526 0.964903 3 1 0 0.642146 -0.202094 -0.427659 4 6 0 -1.352416 0.589572 -0.648641 5 1 0 -1.066241 1.296026 -1.449146 6 1 0 -2.249240 0.862160 -0.069386 7 1 0 -2.384656 -3.067096 0.200990 8 6 0 -2.016531 -2.376559 -0.574637 9 6 0 -2.931581 -1.512343 -1.180963 10 1 0 -3.978924 -1.521249 -0.841447 11 6 0 -0.655922 -2.224494 -0.764122 12 1 0 -0.252847 -1.908231 -1.736856 13 1 0 0.057943 -2.785822 -0.144746 14 6 0 -2.493226 -0.505778 -2.032486 15 1 0 -1.598546 -0.656166 -2.656016 16 1 0 -3.191280 0.259795 -2.396728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099854 0.000000 3 H 1.099739 1.857862 0.000000 4 C 1.383109 2.152281 2.157278 0.000000 5 H 2.160569 3.100027 2.491262 1.105343 0.000000 6 H 2.148318 2.466972 3.101792 1.101877 1.868547 7 H 3.476441 3.200056 4.214851 3.893406 4.847473 8 C 2.737431 2.798251 3.437799 3.040470 3.893032 9 C 3.050319 3.354492 3.880173 2.682382 3.382063 10 H 3.885011 4.006817 4.823451 3.375097 4.097567 11 C 2.129799 2.393955 2.426580 2.901277 3.609942 12 H 2.371194 3.026199 2.329360 2.938075 3.318381 13 H 2.599749 2.543919 2.664017 3.692737 4.430207 14 C 2.884023 3.583614 3.535287 2.101492 2.371301 15 H 2.882727 3.776133 3.192563 2.375289 2.356042 16 H 3.667716 4.367629 4.334251 2.558512 2.547052 6 7 8 9 10 6 H 0.000000 7 H 3.940874 0.000000 8 C 3.286142 1.101795 0.000000 9 C 2.709143 2.150855 1.397075 0.000000 10 H 3.044424 2.453162 2.157250 1.101035 0.000000 11 C 3.542422 2.151730 1.382131 2.420649 3.397480 12 H 3.800146 3.105289 2.163485 2.764301 3.851644 13 H 4.317007 2.482930 2.157718 3.410682 4.287287 14 C 2.405109 3.400081 2.419170 1.389395 2.158021 15 H 3.069099 3.820083 2.732509 2.164672 3.115643 16 H 2.582016 4.297323 3.413270 2.164717 2.492268 11 12 13 14 15 11 C 0.000000 12 H 1.099410 0.000000 13 H 1.099236 1.844335 0.000000 14 C 2.817519 2.659618 3.907765 0.000000 15 H 2.632006 2.055098 3.685901 1.100844 0.000000 16 H 3.907062 3.710816 4.990457 1.098205 1.855537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.428321 -0.767592 -0.233114 2 1 0 -1.256333 -1.335035 -1.159454 3 1 0 -1.952154 -1.316314 0.563083 4 6 0 -1.475115 0.614139 -0.273357 5 1 0 -2.067849 1.170716 0.475423 6 1 0 -1.312798 1.130185 -1.233296 7 1 0 1.933211 -1.097468 -1.055871 8 6 0 1.304458 -0.618014 -0.288573 9 6 0 1.202361 0.775323 -0.291221 10 1 0 1.719950 1.346310 -1.077574 11 6 0 0.472236 -1.394286 0.495707 12 1 0 0.166184 -1.060063 1.497370 13 1 0 0.433386 -2.483910 0.355953 14 6 0 0.289822 1.417019 0.536981 15 1 0 0.036386 0.990809 1.519820 16 1 0 0.107363 2.495243 0.436004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3862628 3.8560362 2.4629876 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0382686322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.731D+00 DiagD=T ESCF= 101.440160 Diff= 0.971D+02 RMSDP= 0.243D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 20.218994 Diff=-0.812D+02 RMSDP= 0.460D-01. It= 3 PL= 0.260D-01 DiagD=F ESCF= 6.050807 Diff=-0.142D+02 RMSDP= 0.408D-01. It= 4 PL= 0.730D-02 DiagD=F ESCF= -0.548409 Diff=-0.660D+01 RMSDP= 0.650D-02. It= 5 PL= 0.493D-02 DiagD=F ESCF= 3.112044 Diff= 0.366D+01 RMSDP= 0.305D-02. It= 6 PL= 0.159D-02 DiagD=F ESCF= 3.059947 Diff=-0.521D-01 RMSDP= 0.162D-02. It= 7 PL= 0.627D-03 DiagD=F ESCF= 3.048602 Diff=-0.113D-01 RMSDP= 0.543D-03. It= 8 PL= 0.304D-03 DiagD=F ESCF= 3.050352 Diff= 0.175D-02 RMSDP= 0.375D-03. It= 9 PL= 0.200D-03 DiagD=F ESCF= 3.049693 Diff=-0.659D-03 RMSDP= 0.732D-03. It= 10 PL= 0.777D-04 DiagD=F ESCF= 3.048034 Diff=-0.166D-02 RMSDP= 0.122D-03. 4-point extrapolation. It= 11 PL= 0.504D-04 DiagD=F ESCF= 3.048925 Diff= 0.891D-03 RMSDP= 0.619D-04. It= 12 PL= 0.206D-04 DiagD=F ESCF= 3.049018 Diff= 0.926D-04 RMSDP= 0.777D-04. It= 13 PL= 0.127D-04 DiagD=F ESCF= 3.048886 Diff=-0.132D-03 RMSDP= 0.277D-04. It= 14 PL= 0.871D-05 DiagD=F ESCF= 3.048889 Diff= 0.329D-05 RMSDP= 0.190D-04. 3-point extrapolation. It= 15 PL= 0.685D-05 DiagD=F ESCF= 3.048887 Diff=-0.171D-05 RMSDP= 0.432D-04. It= 16 PL= 0.278D-04 DiagD=F ESCF= 3.048886 Diff=-0.119D-05 RMSDP= 0.205D-04. It= 17 PL= 0.921D-05 DiagD=F ESCF= 3.048888 Diff= 0.232D-05 RMSDP= 0.176D-04. It= 18 PL= 0.633D-05 DiagD=F ESCF= 3.048887 Diff=-0.144D-05 RMSDP= 0.396D-04. It= 19 PL= 0.428D-05 DiagD=F ESCF= 3.048882 Diff=-0.465D-05 RMSDP= 0.479D-05. 4-point extrapolation. It= 20 PL= 0.308D-05 DiagD=F ESCF= 3.048885 Diff= 0.291D-05 RMSDP= 0.195D-05. It= 21 PL= 0.554D-06 DiagD=F ESCF= 3.048885 Diff= 0.213D-06 RMSDP= 0.188D-05. It= 22 PL= 0.544D-06 DiagD=F ESCF= 3.048885 Diff=-0.243D-06 RMSDP= 0.964D-06. It= 23 PL= 0.337D-06 DiagD=F ESCF= 3.048885 Diff=-0.266D-08 RMSDP= 0.694D-06. 3-point extrapolation. It= 24 PL= 0.262D-06 DiagD=F ESCF= 3.048885 Diff=-0.230D-08 RMSDP= 0.155D-05. It= 25 PL= 0.106D-05 DiagD=F ESCF= 3.048885 Diff=-0.168D-08 RMSDP= 0.759D-06. It= 26 PL= 0.357D-06 DiagD=F ESCF= 3.048885 Diff= 0.325D-08 RMSDP= 0.648D-06. It= 27 PL= 0.240D-06 DiagD=F ESCF= 3.048885 Diff=-0.195D-08 RMSDP= 0.136D-05. It= 28 PL= 0.150D-06 DiagD=F ESCF= 3.048885 Diff=-0.562D-08 RMSDP= 0.193D-06. 4-point extrapolation. It= 29 PL= 0.955D-07 DiagD=F ESCF= 3.048885 Diff= 0.329D-08 RMSDP= 0.882D-07. Energy= 0.112046655635 NIter= 30. Dipole moment= -0.221886 0.006850 0.046859 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191424 -0.003992689 0.000653833 2 1 0.000302538 -0.000067847 0.000046929 3 1 -0.000333694 -0.000549959 -0.000387757 4 6 -0.001592689 0.002514984 -0.003437636 5 1 -0.000840658 -0.001903582 0.002726550 6 1 0.000972162 0.000860417 -0.001224584 7 1 0.000078264 0.000000096 0.000258087 8 6 -0.002432197 0.002010044 0.002797779 9 6 0.003081135 0.003695460 -0.004379561 10 1 -0.000099152 -0.001183354 -0.000969273 11 6 0.002328577 0.000178433 -0.001304483 12 1 0.000714874 0.001030508 -0.000859017 13 1 -0.000812887 0.000553029 0.000889107 14 6 -0.000731988 -0.003612622 0.005831905 15 1 -0.000564898 0.000708692 -0.001168095 16 1 -0.000260811 -0.000241610 0.000526219 ------------------------------------------------------------------- Cartesian Forces: Max 0.005831905 RMS 0.001918353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005345059 RMS 0.000882256 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.10013 -0.00486 0.00327 0.00379 0.00594 Eigenvalues --- 0.01056 0.01164 0.01298 0.01380 0.01720 Eigenvalues --- 0.01771 0.01997 0.02890 0.03176 0.03343 Eigenvalues --- 0.03797 0.04301 0.04839 0.04984 0.05467 Eigenvalues --- 0.06107 0.06425 0.06888 0.07522 0.07909 Eigenvalues --- 0.10167 0.10555 0.12982 0.29015 0.31756 Eigenvalues --- 0.32574 0.33653 0.35700 0.37048 0.37559 Eigenvalues --- 0.39098 0.40230 0.40838 0.42292 0.43645 Eigenvalues --- 0.62157 0.750781000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00035 0.00073 -0.13319 0.60258 0.05978 R6 R7 R8 R9 R10 1 -0.00926 -0.00487 0.44363 0.04910 0.05865 R11 R12 R13 R14 R15 1 0.00588 0.07718 -0.08994 0.00607 -0.06243 R16 R17 R18 R19 A1 1 -0.03613 0.00820 -0.00759 0.01053 -0.01814 A2 A3 A4 A5 A6 1 0.02343 0.01323 -0.02290 0.05971 0.03769 A7 A8 A9 A10 A11 1 0.00376 -0.19819 -0.10760 0.06568 0.05361 A12 A13 A14 A15 A16 1 0.16209 -0.04037 -0.02801 0.00932 0.01342 A17 A18 A19 A20 A21 1 -0.03233 0.02341 0.00963 0.08566 -0.04578 A22 A23 A24 A25 A26 1 0.14755 -0.02521 -0.03715 -0.02121 -0.08502 A27 A28 A29 A30 A31 1 0.03575 -0.02386 -0.02941 -0.07336 0.03455 A32 A33 A34 A35 A36 1 -0.00244 -0.09240 0.01977 0.02909 -0.00907 A37 D1 D2 D3 D4 1 0.00840 0.17925 -0.00442 0.08994 0.01864 D5 D6 D7 D8 D9 1 -0.16503 -0.07067 0.07710 -0.10657 -0.01220 D10 D11 D12 D13 D14 1 0.07182 -0.11185 -0.01748 0.02450 0.03529 D15 D16 D17 D18 D19 1 0.00718 0.01797 0.03630 0.04708 -0.01614 D20 D21 D22 D23 D24 1 -0.02907 -0.02193 0.03095 0.03624 0.06150 D25 D26 D27 D28 D29 1 0.06680 0.02748 0.23298 0.02027 -0.00747 D30 D31 D32 D33 D34 1 0.19802 -0.01469 0.01927 0.01097 0.01603 D35 D36 D37 D38 D39 1 -0.08756 -0.00665 0.02013 0.01183 0.01689 D40 D41 1 -0.08670 -0.00578 RFO step: Lambda0=6.622794529D-05 Lambda=-4.86516059D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.007 Iteration 1 RMS(Cart)= 0.03324772 RMS(Int)= 0.00087113 Iteration 2 RMS(Cart)= 0.00080302 RMS(Int)= 0.00035853 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00035853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07842 0.00003 0.00000 0.00017 0.00017 2.07859 R2 2.07821 -0.00020 0.00000 0.00025 0.00025 2.07846 R3 2.61370 0.00223 0.00000 0.00045 0.00040 2.61410 R4 4.02474 -0.00256 0.00000 0.01189 0.01215 4.03688 R5 4.48091 -0.00026 0.00000 -0.00325 -0.00356 4.47734 R6 2.08880 -0.00307 0.00000 -0.00125 -0.00096 2.08784 R7 2.08225 -0.00078 0.00000 0.00105 0.00126 2.08351 R8 3.97124 -0.00073 0.00000 -0.00119 -0.00210 3.96914 R9 4.48111 -0.00008 0.00000 0.02253 0.02269 4.50380 R10 4.54500 -0.00051 0.00000 -0.01248 -0.01225 4.53275 R11 2.08209 0.00016 0.00000 -0.00042 -0.00042 2.08168 R12 2.64009 -0.00078 0.00000 -0.00071 -0.00066 2.63943 R13 2.61185 0.00108 0.00000 0.00155 0.00173 2.61358 R14 2.08065 -0.00019 0.00000 -0.00085 -0.00085 2.07981 R15 2.62558 -0.00535 0.00000 0.01673 0.01660 2.64217 R16 2.07758 0.00103 0.00000 0.01039 0.01090 2.08849 R17 2.07725 -0.00031 0.00000 -0.00022 -0.00022 2.07704 R18 2.08029 0.00011 0.00000 0.00030 0.00030 2.08059 R19 2.07531 -0.00018 0.00000 -0.00141 -0.00141 2.07389 A1 2.01178 -0.00009 0.00000 -0.00031 -0.00027 2.01151 A2 2.09001 -0.00013 0.00000 0.00083 0.00077 2.09078 A3 1.56766 -0.00009 0.00000 0.01462 0.01528 1.58294 A4 2.03295 0.00017 0.00000 0.02606 0.02576 2.05871 A5 2.09834 0.00026 0.00000 -0.00231 -0.00221 2.09613 A6 1.60129 -0.00056 0.00000 -0.01336 -0.01344 1.58785 A7 1.29782 -0.00073 0.00000 0.01092 0.01146 1.30928 A8 1.91145 0.00051 0.00000 0.00303 0.00222 1.91368 A9 1.73879 0.00044 0.00000 -0.03039 -0.03071 1.70808 A10 2.09609 -0.00030 0.00000 -0.00523 -0.00510 2.09099 A11 2.08086 0.00081 0.00000 -0.00620 -0.00603 2.07483 A12 1.91988 -0.00115 0.00000 0.00725 0.00594 1.92582 A13 2.01898 -0.00062 0.00000 0.00591 0.00565 2.02463 A14 2.06505 0.00036 0.00000 -0.00045 -0.00043 2.06462 A15 2.08791 0.00025 0.00000 -0.00129 -0.00121 2.08670 A16 2.11439 -0.00050 0.00000 0.00156 0.00142 2.11582 A17 2.07625 -0.00091 0.00000 0.00080 0.00094 2.07719 A18 2.10306 0.00122 0.00000 0.00714 0.00670 2.10976 A19 2.08859 -0.00030 0.00000 -0.00570 -0.00552 2.08307 A20 1.74962 -0.00086 0.00000 -0.00291 -0.00329 1.74633 A21 1.78916 -0.00043 0.00000 0.01513 0.01541 1.80457 A22 2.11048 -0.00007 0.00000 -0.01916 -0.01878 2.09170 A23 2.10119 0.00007 0.00000 0.01150 0.01144 2.11263 A24 1.99034 0.00024 0.00000 0.00571 0.00545 1.99578 A25 1.71661 0.00033 0.00000 0.02038 0.02024 1.73685 A26 1.57379 0.00014 0.00000 -0.02144 -0.02134 1.55245 A27 1.77227 -0.00007 0.00000 -0.00086 -0.00104 1.77123 A28 0.80376 -0.00090 0.00000 0.00072 0.00068 0.80444 A29 2.20132 -0.00044 0.00000 0.01629 0.01460 2.21592 A30 1.32231 0.00003 0.00000 -0.03895 -0.03846 1.28385 A31 1.50515 0.00063 0.00000 0.02222 0.02219 1.52734 A32 1.51458 0.00065 0.00000 0.04601 0.04628 1.56086 A33 2.04606 -0.00010 0.00000 -0.02226 -0.02264 2.02341 A34 1.50946 -0.00047 0.00000 -0.02037 -0.02034 1.48912 A35 2.09969 0.00097 0.00000 -0.02128 -0.02108 2.07862 A36 2.10338 -0.00063 0.00000 0.01191 0.01179 2.11517 A37 2.00861 -0.00047 0.00000 0.00877 0.00872 2.01733 D1 2.65898 -0.00024 0.00000 0.03323 0.03353 2.69251 D2 -0.02738 0.00020 0.00000 0.04530 0.04526 0.01788 D3 -1.84489 0.00019 0.00000 0.05191 0.05201 -1.79288 D4 -0.03608 -0.00031 0.00000 0.03786 0.03792 0.00184 D5 -2.72244 0.00013 0.00000 0.04993 0.04965 -2.67279 D6 1.74323 0.00012 0.00000 0.05653 0.05640 1.79963 D7 -1.85332 -0.00009 0.00000 0.05385 0.05449 -1.79884 D8 1.74350 0.00035 0.00000 0.06592 0.06622 1.80971 D9 -0.07401 0.00034 0.00000 0.07253 0.07297 -0.00104 D10 -1.38745 0.00028 0.00000 0.04230 0.04195 -1.34550 D11 2.20937 0.00072 0.00000 0.05437 0.05368 2.26305 D12 0.39186 0.00071 0.00000 0.06098 0.06043 0.45229 D13 1.28041 0.00017 0.00000 -0.04614 -0.04601 1.23440 D14 -0.89286 0.00060 0.00000 -0.06315 -0.06304 -0.95591 D15 -2.99087 0.00007 0.00000 -0.04612 -0.04607 -3.03694 D16 1.11903 0.00049 0.00000 -0.06314 -0.06310 1.05594 D17 -0.84350 0.00024 0.00000 -0.05375 -0.05380 -0.89730 D18 -3.01677 0.00066 0.00000 -0.07077 -0.07083 -3.08760 D19 0.98246 0.00001 0.00000 -0.07609 -0.07612 0.90635 D20 -1.12403 -0.00103 0.00000 -0.05265 -0.05259 -1.17661 D21 3.14018 -0.00057 0.00000 -0.05667 -0.05667 3.08350 D22 0.03885 -0.00048 0.00000 -0.00964 -0.00966 0.02920 D23 2.99286 -0.00039 0.00000 0.00341 0.00320 2.99606 D24 -2.91180 -0.00113 0.00000 -0.00844 -0.00820 -2.92000 D25 0.04221 -0.00105 0.00000 0.00461 0.00466 0.04686 D26 -1.94295 0.00036 0.00000 -0.00367 -0.00390 -1.94685 D27 2.69200 -0.00008 0.00000 0.01418 0.01422 2.70621 D28 -0.00258 -0.00075 0.00000 0.01780 0.01779 0.01521 D29 1.00524 0.00103 0.00000 -0.00479 -0.00528 0.99996 D30 -0.64300 0.00060 0.00000 0.01306 0.01283 -0.63017 D31 2.94560 -0.00007 0.00000 0.01668 0.01641 2.96201 D32 -1.09214 0.00008 0.00000 0.01864 0.01888 -1.07326 D33 -1.07667 0.00012 0.00000 0.06175 0.06204 -1.01463 D34 -1.52389 0.00008 0.00000 0.00413 0.00488 -1.51902 D35 0.56812 0.00063 0.00000 0.00141 0.00147 0.56959 D36 -2.99007 0.00017 0.00000 0.00176 0.00182 -2.98825 D37 1.86055 0.00010 0.00000 0.03248 0.03248 1.89303 D38 1.87601 0.00014 0.00000 0.07560 0.07564 1.95166 D39 1.42879 0.00010 0.00000 0.01797 0.01848 1.44727 D40 -2.76238 0.00066 0.00000 0.01525 0.01507 -2.74732 D41 -0.03738 0.00019 0.00000 0.01560 0.01542 -0.02197 Item Value Threshold Converged? Maximum Force 0.005345 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.119813 0.001800 NO RMS Displacement 0.033238 0.001200 NO Predicted change in Energy=-2.523283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413253 -0.226178 -0.052793 2 1 0 -0.589196 -0.560844 0.980124 3 1 0 0.639846 -0.216739 -0.369989 4 6 0 -1.332074 0.601156 -0.673169 5 1 0 -1.005304 1.270198 -1.489421 6 1 0 -2.222306 0.925562 -0.109384 7 1 0 -2.368275 -3.094982 0.189171 8 6 0 -2.008718 -2.391069 -0.578094 9 6 0 -2.933232 -1.526729 -1.168879 10 1 0 -3.980865 -1.554952 -0.832782 11 6 0 -0.648884 -2.225196 -0.768241 12 1 0 -0.268630 -1.877282 -1.745885 13 1 0 0.080082 -2.795406 -0.175335 14 6 0 -2.513293 -0.498140 -2.017735 15 1 0 -1.621138 -0.651750 -2.644365 16 1 0 -3.214024 0.269159 -2.370783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099943 0.000000 3 H 1.099873 1.857890 0.000000 4 C 1.383322 2.153019 2.156233 0.000000 5 H 2.157212 3.102340 2.484075 1.104836 0.000000 6 H 2.145316 2.462413 3.092682 1.102545 1.871996 7 H 3.480042 3.195713 4.200682 3.934307 4.871360 8 C 2.740111 2.791560 3.433062 3.069250 3.904130 9 C 3.047520 3.323500 3.888597 2.708750 3.412104 10 H 3.886114 3.972190 4.832801 3.419118 4.155311 11 C 2.136227 2.414624 2.419366 2.909304 3.586769 12 H 2.369308 3.044157 2.340047 2.902462 3.242698 13 H 2.619032 2.603129 2.645893 3.711960 4.408403 14 C 2.888794 3.562758 3.568830 2.100378 2.383310 15 H 2.890734 3.769627 3.236367 2.353496 2.325302 16 H 3.669163 4.336728 4.369392 2.556140 2.580179 6 7 8 9 10 6 H 0.000000 7 H 4.034256 0.000000 8 C 3.356390 1.101576 0.000000 9 C 2.764359 2.150091 1.396724 0.000000 10 H 3.125506 2.452861 2.157156 1.100588 0.000000 11 C 3.582880 2.151620 1.383047 2.422109 3.399337 12 H 3.788261 3.104149 2.157689 2.748805 3.836449 13 H 4.376179 2.493403 2.165361 3.417123 4.296772 14 C 2.398626 3.411019 2.431120 1.398178 2.162113 15 H 3.045562 3.815301 2.728540 2.159685 3.109006 16 H 2.555054 4.311160 3.426852 2.179136 2.506167 11 12 13 14 15 11 C 0.000000 12 H 1.105181 0.000000 13 H 1.099121 1.852344 0.000000 14 C 2.831958 2.648481 3.923960 0.000000 15 H 2.634550 2.034324 3.685854 1.101001 0.000000 16 H 3.920446 3.697710 5.006264 1.097458 1.860163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.375537 -0.847276 -0.259149 2 1 0 -1.155178 -1.363327 -1.205197 3 1 0 -1.866101 -1.463719 0.508357 4 6 0 -1.526092 0.527758 -0.245138 5 1 0 -2.139154 1.005096 0.540333 6 1 0 -1.438269 1.082733 -1.193767 7 1 0 2.014665 -0.997114 -1.030367 8 6 0 1.348160 -0.548331 -0.276819 9 6 0 1.164568 0.836142 -0.295929 10 1 0 1.665578 1.430366 -1.075146 11 6 0 0.551309 -1.366600 0.503106 12 1 0 0.208740 -1.017881 1.494300 13 1 0 0.582443 -2.459765 0.393169 14 6 0 0.203309 1.443858 0.517436 15 1 0 -0.021612 1.003348 1.501085 16 1 0 -0.045414 2.506955 0.406184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3813588 3.8296071 2.4428670 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.8110076116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 8.920749 Diff= 0.458D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.471421 Diff=-0.545D+01 RMSDP= 0.604D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.096089 Diff=-0.375D+00 RMSDP= 0.266D-02. It= 4 PL= 0.147D-02 DiagD=F ESCF= 3.044626 Diff=-0.515D-01 RMSDP= 0.329D-03. It= 5 PL= 0.591D-03 DiagD=F ESCF= 3.057615 Diff= 0.130D-01 RMSDP= 0.165D-03. It= 6 PL= 0.253D-03 DiagD=F ESCF= 3.057439 Diff=-0.176D-03 RMSDP= 0.163D-03. It= 7 PL= 0.681D-04 DiagD=F ESCF= 3.057323 Diff=-0.116D-03 RMSDP= 0.317D-04. It= 8 PL= 0.383D-04 DiagD=F ESCF= 3.057363 Diff= 0.407D-04 RMSDP= 0.235D-04. 3-point extrapolation. It= 9 PL= 0.230D-04 DiagD=F ESCF= 3.057361 Diff=-0.277D-05 RMSDP= 0.438D-04. It= 10 PL= 0.752D-04 DiagD=F ESCF= 3.057358 Diff=-0.290D-05 RMSDP= 0.302D-04. It= 11 PL= 0.290D-04 DiagD=F ESCF= 3.057363 Diff= 0.521D-05 RMSDP= 0.226D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.057360 Diff=-0.253D-05 RMSDP= 0.460D-04. It= 13 PL= 0.223D-05 DiagD=F ESCF= 3.057354 Diff=-0.672D-05 RMSDP= 0.593D-05. 4-point extrapolation. It= 14 PL= 0.157D-05 DiagD=F ESCF= 3.057357 Diff= 0.358D-05 RMSDP= 0.453D-05. It= 15 PL= 0.329D-05 DiagD=F ESCF= 3.057357 Diff=-0.227D-06 RMSDP= 0.188D-04. It= 16 PL= 0.130D-05 DiagD=F ESCF= 3.057356 Diff=-0.117D-05 RMSDP= 0.285D-05. It= 17 PL= 0.851D-06 DiagD=F ESCF= 3.057357 Diff= 0.121D-05 RMSDP= 0.214D-05. 3-point extrapolation. It= 18 PL= 0.592D-06 DiagD=F ESCF= 3.057357 Diff=-0.227D-07 RMSDP= 0.523D-05. It= 19 PL= 0.230D-05 DiagD=F ESCF= 3.057357 Diff=-0.114D-07 RMSDP= 0.250D-05. It= 20 PL= 0.713D-06 DiagD=F ESCF= 3.057357 Diff= 0.225D-07 RMSDP= 0.189D-05. It= 21 PL= 0.512D-06 DiagD=F ESCF= 3.057357 Diff=-0.178D-07 RMSDP= 0.561D-05. It= 22 PL= 0.205D-06 DiagD=F ESCF= 3.057357 Diff=-0.898D-07 RMSDP= 0.965D-07. Energy= 0.112358005353 NIter= 23. Dipole moment= -0.221873 -0.011008 0.046693 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001278327 -0.004959568 0.000537587 2 1 0.000258736 -0.000225452 -0.000289191 3 1 -0.000304630 -0.000942509 -0.000473489 4 6 -0.002961223 0.001635057 -0.002081625 5 1 -0.001371848 -0.001386811 0.002611552 6 1 0.000865356 0.000638753 -0.002069658 7 1 -0.000141515 -0.000246546 0.000230515 8 6 -0.001607269 0.003597592 0.002955123 9 6 0.004247642 0.010682277 -0.009488498 10 1 -0.000084601 -0.000936124 -0.000544591 11 6 0.001624640 0.002840806 -0.005685629 12 1 0.000835632 -0.000574311 0.002429180 13 1 -0.001543855 0.001364450 0.001029555 14 6 0.000471542 -0.011683303 0.012364250 15 1 -0.001057849 0.001259185 -0.002505449 16 1 -0.000509084 -0.001063497 0.000980369 ------------------------------------------------------------------- Cartesian Forces: Max 0.012364250 RMS 0.003718552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014641218 RMS 0.001831391 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 Eigenvalues --- -0.10002 -0.00612 0.00170 0.00384 0.00513 Eigenvalues --- 0.01026 0.01216 0.01244 0.01365 0.01722 Eigenvalues --- 0.01784 0.02000 0.02925 0.03202 0.03356 Eigenvalues --- 0.03922 0.04333 0.04972 0.05051 0.05575 Eigenvalues --- 0.06327 0.06459 0.06958 0.07551 0.08146 Eigenvalues --- 0.10251 0.10623 0.13024 0.29343 0.32359 Eigenvalues --- 0.32774 0.35694 0.35700 0.37077 0.38817 Eigenvalues --- 0.39115 0.40232 0.41086 0.42472 0.44623 Eigenvalues --- 0.62322 0.752141000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00025 0.00078 -0.13368 0.60196 0.06054 R6 R7 R8 R9 R10 1 -0.01009 -0.00592 0.44518 0.04956 0.05991 R11 R12 R13 R14 R15 1 0.00577 0.07750 -0.08753 0.00605 -0.06295 R16 R17 R18 R19 A1 1 -0.03711 0.00830 -0.00776 0.01074 -0.01824 A2 A3 A4 A5 A6 1 0.02505 0.01179 -0.02201 0.05861 0.03975 A7 A8 A9 A10 A11 1 0.00248 -0.19795 -0.10671 0.06559 0.05561 A12 A13 A14 A15 A16 1 0.16123 -0.03874 -0.02769 0.00947 0.01308 A17 A18 A19 A20 A21 1 -0.03135 0.02145 0.01068 0.08494 -0.04755 A22 A23 A24 A25 A26 1 0.14697 -0.02631 -0.03464 -0.02493 -0.08276 A27 A28 A29 A30 A31 1 0.03529 -0.02389 -0.03165 -0.07382 0.03459 A32 A33 A34 A35 A36 1 -0.00257 -0.09249 0.01893 0.02855 -0.00713 A37 D1 D2 D3 D4 1 0.00746 0.17887 -0.00581 0.08791 0.01916 D5 D6 D7 D8 D9 1 -0.16551 -0.07180 0.07401 -0.11067 -0.01695 D10 D11 D12 D13 D14 1 0.07580 -0.10887 -0.01516 0.02383 0.03559 D15 D16 D17 D18 D19 1 0.00673 0.01849 0.03874 0.05049 -0.02117 D20 D21 D22 D23 D24 1 -0.03331 -0.02575 0.02948 0.03561 0.05904 D25 D26 D27 D28 D29 1 0.06517 0.02888 0.23204 0.01950 -0.00506 D30 D31 D32 D33 D34 1 0.19811 -0.01444 0.01614 0.00925 0.01407 D35 D36 D37 D38 D39 1 -0.08840 -0.00705 0.01815 0.01126 0.01608 D40 D41 1 -0.08639 -0.00504 RFO step: Lambda0=6.948609577D-05 Lambda=-6.12714331D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.015 Iteration 1 RMS(Cart)= 0.03080862 RMS(Int)= 0.00064702 Iteration 2 RMS(Cart)= 0.00068071 RMS(Int)= 0.00012865 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07859 -0.00024 0.00000 0.00040 0.00040 2.07899 R2 2.07846 -0.00016 0.00000 0.00159 0.00159 2.08005 R3 2.61410 0.00207 0.00000 -0.00163 -0.00165 2.61245 R4 4.03688 -0.00449 0.00000 -0.01736 -0.01733 4.01956 R5 4.47734 -0.00056 0.00000 0.01289 0.01279 4.49013 R6 2.08784 -0.00288 0.00000 0.00401 0.00412 2.09196 R7 2.08351 -0.00103 0.00000 0.00108 0.00111 2.08462 R8 3.96914 -0.00084 0.00000 0.02885 0.02870 3.99784 R9 4.50380 0.00007 0.00000 -0.02220 -0.02225 4.48156 R10 4.53275 -0.00110 0.00000 0.00106 0.00116 4.53390 R11 2.08168 0.00036 0.00000 -0.00028 -0.00028 2.08140 R12 2.63943 -0.00203 0.00000 -0.00185 -0.00184 2.63759 R13 2.61358 -0.00015 0.00000 0.00663 0.00674 2.62032 R14 2.07981 -0.00006 0.00000 -0.00008 -0.00008 2.07973 R15 2.64217 -0.01464 0.00000 0.01488 0.01479 2.65696 R16 2.08849 -0.00212 0.00000 -0.00077 -0.00060 2.08789 R17 2.07704 -0.00118 0.00000 0.00136 0.00136 2.07840 R18 2.08059 0.00039 0.00000 -0.00210 -0.00210 2.07849 R19 2.07389 -0.00073 0.00000 -0.00066 -0.00066 2.07323 A1 2.01151 -0.00023 0.00000 0.00005 0.00001 2.01152 A2 2.09078 -0.00057 0.00000 0.00288 0.00278 2.09356 A3 1.58294 0.00060 0.00000 0.00234 0.00255 1.58549 A4 2.05871 0.00000 0.00000 -0.00321 -0.00349 2.05522 A5 2.09613 0.00106 0.00000 -0.00951 -0.00948 2.08665 A6 1.58785 -0.00047 0.00000 0.00792 0.00800 1.59585 A7 1.30928 -0.00085 0.00000 -0.00861 -0.00836 1.30091 A8 1.91368 -0.00077 0.00000 0.00514 0.00485 1.91853 A9 1.70808 0.00051 0.00000 0.02057 0.02055 1.72863 A10 2.09099 -0.00043 0.00000 0.00658 0.00630 2.09729 A11 2.07483 0.00127 0.00000 -0.00256 -0.00276 2.07207 A12 1.92582 -0.00130 0.00000 0.00199 0.00167 1.92749 A13 2.02463 -0.00087 0.00000 0.01413 0.01378 2.03841 A14 2.06462 0.00011 0.00000 0.00024 0.00028 2.06490 A15 2.08670 0.00027 0.00000 -0.00296 -0.00290 2.08380 A16 2.11582 -0.00019 0.00000 0.00518 0.00497 2.12079 A17 2.07719 -0.00089 0.00000 0.00143 0.00147 2.07866 A18 2.10976 0.00118 0.00000 0.00447 0.00393 2.11369 A19 2.08307 -0.00025 0.00000 -0.00092 -0.00090 2.08217 A20 1.74633 -0.00147 0.00000 0.01150 0.01135 1.75769 A21 1.80457 -0.00122 0.00000 -0.02494 -0.02490 1.77966 A22 2.09170 0.00129 0.00000 -0.00126 -0.00120 2.09050 A23 2.11263 0.00012 0.00000 -0.01607 -0.01608 2.09655 A24 1.99578 -0.00114 0.00000 0.01776 0.01771 2.01350 A25 1.73685 0.00059 0.00000 0.00598 0.00586 1.74271 A26 1.55245 0.00054 0.00000 -0.00987 -0.00977 1.54268 A27 1.77123 0.00001 0.00000 -0.00228 -0.00234 1.76889 A28 0.80444 -0.00093 0.00000 0.00675 0.00667 0.81110 A29 2.21592 -0.00009 0.00000 0.01008 0.00980 2.22572 A30 1.28385 0.00017 0.00000 -0.00477 -0.00460 1.27925 A31 1.52734 0.00082 0.00000 -0.00789 -0.00779 1.51955 A32 1.56086 0.00052 0.00000 -0.00326 -0.00327 1.55759 A33 2.02341 0.00020 0.00000 -0.00718 -0.00735 2.01607 A34 1.48912 -0.00062 0.00000 0.00606 0.00611 1.49524 A35 2.07862 0.00260 0.00000 -0.00711 -0.00720 2.07141 A36 2.11517 -0.00213 0.00000 0.00111 0.00126 2.11643 A37 2.01733 -0.00081 0.00000 0.00813 0.00809 2.02542 D1 2.69251 0.00021 0.00000 -0.01367 -0.01361 2.67890 D2 0.01788 0.00051 0.00000 -0.06025 -0.06031 -0.04243 D3 -1.79288 0.00061 0.00000 -0.04300 -0.04301 -1.83589 D4 0.00184 -0.00041 0.00000 0.00282 0.00279 0.00463 D5 -2.67279 -0.00010 0.00000 -0.04377 -0.04391 -2.71671 D6 1.79963 -0.00001 0.00000 -0.02651 -0.02661 1.77302 D7 -1.79884 0.00018 0.00000 -0.00588 -0.00576 -1.80459 D8 1.80971 0.00048 0.00000 -0.05247 -0.05245 1.75726 D9 -0.00104 0.00058 0.00000 -0.03522 -0.03515 -0.03620 D10 -1.34550 0.00028 0.00000 0.00128 0.00126 -1.34424 D11 2.26305 0.00059 0.00000 -0.04530 -0.04544 2.21761 D12 0.45229 0.00068 0.00000 -0.02805 -0.02814 0.42415 D13 1.23440 0.00024 0.00000 0.04021 0.04023 1.27463 D14 -0.95591 0.00119 0.00000 0.06272 0.06271 -0.89320 D15 -3.03694 0.00002 0.00000 0.04049 0.04052 -2.99642 D16 1.05594 0.00097 0.00000 0.06300 0.06300 1.11893 D17 -0.89730 0.00078 0.00000 0.03485 0.03491 -0.86239 D18 -3.08760 0.00173 0.00000 0.05735 0.05739 -3.03022 D19 0.90635 0.00124 0.00000 0.01153 0.01127 0.91762 D20 -1.17661 -0.00154 0.00000 0.02011 0.01998 -1.15663 D21 3.08350 -0.00083 0.00000 0.01411 0.01396 3.09746 D22 0.02920 -0.00037 0.00000 -0.06553 -0.06559 -0.03639 D23 2.99606 -0.00017 0.00000 -0.03281 -0.03287 2.96319 D24 -2.92000 -0.00150 0.00000 -0.07973 -0.07978 -2.99978 D25 0.04686 -0.00130 0.00000 -0.04701 -0.04706 -0.00020 D26 -1.94685 0.00136 0.00000 0.00240 0.00229 -1.94456 D27 2.70621 -0.00075 0.00000 -0.02187 -0.02188 2.68433 D28 0.01521 -0.00117 0.00000 -0.02745 -0.02745 -0.01224 D29 0.99996 0.00249 0.00000 0.01714 0.01699 1.01695 D30 -0.63017 0.00037 0.00000 -0.00713 -0.00718 -0.63735 D31 2.96201 -0.00005 0.00000 -0.01271 -0.01275 2.94926 D32 -1.07326 -0.00041 0.00000 0.04477 0.04473 -1.02853 D33 -1.01463 -0.00106 0.00000 0.04147 0.04156 -0.97307 D34 -1.51902 -0.00026 0.00000 0.04797 0.04805 -1.47096 D35 0.56959 0.00109 0.00000 0.03522 0.03520 0.60478 D36 -2.98825 0.00000 0.00000 0.04294 0.04298 -2.94527 D37 1.89303 -0.00027 0.00000 0.07784 0.07775 1.97077 D38 1.95166 -0.00092 0.00000 0.07454 0.07458 2.02623 D39 1.44727 -0.00012 0.00000 0.08104 0.08107 1.52834 D40 -2.74732 0.00123 0.00000 0.06829 0.06822 -2.67910 D41 -0.02197 0.00014 0.00000 0.07601 0.07600 0.05403 Item Value Threshold Converged? Maximum Force 0.014641 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.143178 0.001800 NO RMS Displacement 0.030724 0.001200 NO Predicted change in Energy=-3.653773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390674 -0.227204 -0.063771 2 1 0 -0.528803 -0.553026 0.977911 3 1 0 0.651789 -0.212255 -0.416783 4 6 0 -1.323391 0.603266 -0.656666 5 1 0 -1.023793 1.275242 -1.483814 6 1 0 -2.217802 0.893105 -0.079671 7 1 0 -2.380448 -3.076202 0.203265 8 6 0 -2.017427 -2.381304 -0.570349 9 6 0 -2.941018 -1.535210 -1.186163 10 1 0 -4.003351 -1.609886 -0.908548 11 6 0 -0.652519 -2.221589 -0.755321 12 1 0 -0.265611 -1.905743 -1.740850 13 1 0 0.058473 -2.776442 -0.125812 14 6 0 -2.520069 -0.484689 -2.020461 15 1 0 -1.624427 -0.630624 -2.641976 16 1 0 -3.220192 0.289369 -2.358552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100155 0.000000 3 H 1.100713 1.858788 0.000000 4 C 1.382449 2.154118 2.150338 0.000000 5 H 2.162107 3.106070 2.481688 1.107016 0.000000 6 H 2.143302 2.462213 3.093544 1.103132 1.882366 7 H 3.485297 3.224141 4.216766 3.923689 4.860227 8 C 2.746469 2.820587 3.442828 3.065419 3.897699 9 C 3.078132 3.386250 3.905178 2.733160 3.415112 10 H 3.959406 4.092453 4.885236 3.484777 4.187202 11 C 2.127058 2.409046 2.419349 2.905100 3.591152 12 H 2.376074 3.048077 2.337237 2.930782 3.280179 13 H 2.589247 2.550819 2.647970 3.689686 4.408131 14 C 2.903319 3.600006 3.564644 2.115566 2.371538 15 H 2.886527 3.782856 3.210557 2.356812 2.309638 16 H 3.679543 4.368660 4.360542 2.567645 2.561500 6 7 8 9 10 6 H 0.000000 7 H 3.982700 0.000000 8 C 3.317027 1.101429 0.000000 9 C 2.764793 2.149280 1.395752 0.000000 10 H 3.184367 2.453574 2.157165 1.100545 0.000000 11 C 3.550765 2.152903 1.386614 2.427750 3.409653 12 H 3.795276 3.101950 2.159882 2.757313 3.840698 13 H 4.318465 2.479211 2.159423 3.414960 4.297900 14 C 2.399239 3.417658 2.439799 1.406003 2.168535 15 H 3.039614 3.827247 2.740615 2.161268 3.102097 16 H 2.561754 4.312208 3.431735 2.186669 2.514561 11 12 13 14 15 11 C 0.000000 12 H 1.104864 0.000000 13 H 1.099843 1.863195 0.000000 14 C 2.846954 2.679582 3.935824 0.000000 15 H 2.652404 2.069865 3.710495 1.099888 0.000000 16 H 3.932964 3.732241 5.013379 1.097107 1.863647 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.467122 -0.704452 -0.240103 2 1 0 -1.331633 -1.270349 -1.173775 3 1 0 -2.016361 -1.233101 0.553898 4 6 0 -1.466051 0.677783 -0.264414 5 1 0 -2.010584 1.248235 0.512473 6 1 0 -1.287205 1.190943 -1.224404 7 1 0 1.888911 -1.204649 -1.036435 8 6 0 1.279003 -0.686489 -0.279685 9 6 0 1.266874 0.709208 -0.281699 10 1 0 1.889499 1.248797 -1.011343 11 6 0 0.395310 -1.417826 0.499372 12 1 0 0.112188 -1.048565 1.501476 13 1 0 0.298225 -2.503490 0.352528 14 6 0 0.354067 1.428811 0.509375 15 1 0 0.069438 1.020829 1.490339 16 1 0 0.215034 2.509134 0.378166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3709359 3.8083377 2.4219669 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.5680959808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.698D+00 DiagD=T ESCF= 9.131328 Diff= 0.480D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.526068 Diff=-0.561D+01 RMSDP= 0.643D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.116976 Diff=-0.409D+00 RMSDP= 0.305D-02. It= 4 PL= 0.151D-02 DiagD=F ESCF= 3.053314 Diff=-0.637D-01 RMSDP= 0.466D-03. It= 5 PL= 0.619D-03 DiagD=F ESCF= 3.068368 Diff= 0.151D-01 RMSDP= 0.235D-03. It= 6 PL= 0.268D-03 DiagD=F ESCF= 3.068011 Diff=-0.357D-03 RMSDP= 0.222D-03. It= 7 PL= 0.777D-04 DiagD=F ESCF= 3.067791 Diff=-0.220D-03 RMSDP= 0.301D-04. It= 8 PL= 0.441D-04 DiagD=F ESCF= 3.067876 Diff= 0.850D-04 RMSDP= 0.215D-04. It= 9 PL= 0.261D-04 DiagD=F ESCF= 3.067874 Diff=-0.237D-05 RMSDP= 0.396D-04. It= 10 PL= 0.464D-05 DiagD=F ESCF= 3.067869 Diff=-0.514D-05 RMSDP= 0.607D-05. It= 11 PL= 0.322D-05 DiagD=F ESCF= 3.067871 Diff= 0.254D-05 RMSDP= 0.463D-05. 3-point extrapolation. It= 12 PL= 0.227D-05 DiagD=F ESCF= 3.067871 Diff=-0.106D-06 RMSDP= 0.120D-04. It= 13 PL= 0.893D-05 DiagD=F ESCF= 3.067871 Diff=-0.463D-07 RMSDP= 0.533D-05. It= 14 PL= 0.260D-05 DiagD=F ESCF= 3.067871 Diff= 0.928D-07 RMSDP= 0.404D-05. It= 15 PL= 0.185D-05 DiagD=F ESCF= 3.067871 Diff=-0.806D-07 RMSDP= 0.117D-04. It= 16 PL= 0.402D-06 DiagD=F ESCF= 3.067871 Diff=-0.395D-06 RMSDP= 0.281D-06. It= 17 PL= 0.261D-06 DiagD=F ESCF= 3.067871 Diff= 0.284D-06 RMSDP= 0.218D-06. It= 18 PL= 0.175D-06 DiagD=F ESCF= 3.067871 Diff=-0.237D-09 RMSDP= 0.422D-06. It= 19 PL= 0.506D-07 DiagD=F ESCF= 3.067871 Diff=-0.576D-09 RMSDP= 0.621D-07. Energy= 0.112744389420 NIter= 20. Dipole moment= -0.210826 0.010435 0.049500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002478123 -0.005111596 -0.000168848 2 1 -0.000060739 -0.000368661 -0.000542311 3 1 -0.000258419 -0.001157649 0.000090203 4 6 -0.006203876 0.000472925 -0.004671198 5 1 -0.001519280 -0.001668469 0.004932696 6 1 0.001873681 0.001989930 -0.002398766 7 1 -0.000265914 -0.000268804 0.000204117 8 6 0.000118277 0.004296548 -0.000202687 9 6 0.006454709 0.015395336 -0.013948908 10 1 0.000494448 0.000757359 0.001062940 11 6 -0.001638300 0.003852904 -0.002704802 12 1 0.000839773 -0.000503224 0.002933067 13 1 -0.000749994 0.001197419 -0.000720362 14 6 -0.000525880 -0.018605942 0.017863180 15 1 -0.000415491 0.001608530 -0.002325285 16 1 -0.000621120 -0.001886605 0.000596965 ------------------------------------------------------------------- Cartesian Forces: Max 0.018605942 RMS 0.005295767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022784186 RMS 0.002720501 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 Eigenvalues --- -0.10053 -0.00465 0.00389 0.00412 0.00738 Eigenvalues --- 0.01055 0.01263 0.01351 0.01400 0.01737 Eigenvalues --- 0.01777 0.01999 0.02943 0.03212 0.03363 Eigenvalues --- 0.03917 0.04334 0.04914 0.04995 0.05545 Eigenvalues --- 0.06331 0.06493 0.06961 0.07550 0.08212 Eigenvalues --- 0.10299 0.10650 0.13098 0.29504 0.32523 Eigenvalues --- 0.33055 0.35700 0.36586 0.37232 0.39101 Eigenvalues --- 0.39616 0.40247 0.41300 0.42744 0.45924 Eigenvalues --- 0.62657 0.754301000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00024 0.00069 -0.13350 0.59867 0.05813 R6 R7 R8 R9 R10 1 -0.01036 -0.00563 0.44534 0.04964 0.05883 R11 R12 R13 R14 R15 1 0.00577 0.07788 -0.08760 0.00620 -0.06274 R16 R17 R18 R19 A1 1 -0.03718 0.00845 -0.00789 0.01119 -0.01750 A2 A3 A4 A5 A6 1 0.02645 0.01331 -0.02039 0.05995 0.03671 A7 A8 A9 A10 A11 1 0.00234 -0.19876 -0.10989 0.06448 0.05531 A12 A13 A14 A15 A16 1 0.15979 -0.04548 -0.02786 0.01024 0.01266 A17 A18 A19 A20 A21 1 -0.03266 0.02238 0.01038 0.08249 -0.04656 A22 A23 A24 A25 A26 1 0.15245 -0.02737 -0.03762 -0.02694 -0.07958 A27 A28 A29 A30 A31 1 0.03512 -0.02567 -0.03644 -0.07224 0.03792 A32 A33 A34 A35 A36 1 -0.00608 -0.08985 0.01899 0.03463 -0.01100 A37 D1 D2 D3 D4 1 0.00464 0.18328 -0.00258 0.09289 0.02236 D5 D6 D7 D8 D9 1 -0.16350 -0.06803 0.07906 -0.10680 -0.01133 D10 D11 D12 D13 D14 1 0.07750 -0.10836 -0.01289 0.01644 0.03182 D15 D16 D17 D18 D19 1 0.00041 0.01580 0.03097 0.04635 -0.01839 D20 D21 D22 D23 D24 1 -0.03735 -0.02776 0.03530 0.03686 0.06637 D25 D26 D27 D28 D29 1 0.06794 0.03090 0.23264 0.01914 -0.00430 D30 D31 D32 D33 D34 1 0.19745 -0.01605 0.01181 0.00461 0.01118 D35 D36 D37 D38 D39 1 -0.08825 -0.00815 0.00993 0.00273 0.00931 D40 D41 1 -0.09013 -0.01002 RFO step: Lambda0=1.064333568D-04 Lambda=-4.65547410D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.005 Iteration 1 RMS(Cart)= 0.03611666 RMS(Int)= 0.00084313 Iteration 2 RMS(Cart)= 0.00096335 RMS(Int)= 0.00034688 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00034688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07899 -0.00040 0.00000 0.00093 0.00093 2.07992 R2 2.08005 -0.00029 0.00000 0.00042 0.00042 2.08046 R3 2.61245 0.00221 0.00000 0.00316 0.00318 2.61563 R4 4.01956 -0.00556 0.00000 -0.05875 -0.05858 3.96098 R5 4.49013 -0.00095 0.00000 0.02510 0.02483 4.51496 R6 2.09196 -0.00481 0.00000 -0.00424 -0.00423 2.08773 R7 2.08462 -0.00177 0.00000 -0.00258 -0.00227 2.08235 R8 3.99784 -0.00187 0.00000 0.04437 0.04367 4.04151 R9 4.48156 0.00043 0.00000 -0.00350 -0.00310 4.47846 R10 4.53390 -0.00123 0.00000 -0.01725 -0.01719 4.51671 R11 2.08140 0.00040 0.00000 -0.00069 -0.00069 2.08071 R12 2.63759 -0.00352 0.00000 -0.00234 -0.00236 2.63523 R13 2.62032 -0.00298 0.00000 0.01237 0.01230 2.63262 R14 2.07973 -0.00026 0.00000 -0.00098 -0.00098 2.07875 R15 2.65696 -0.02278 0.00000 0.02531 0.02537 2.68233 R16 2.08789 -0.00250 0.00000 -0.00354 -0.00322 2.08467 R17 2.07840 -0.00150 0.00000 0.00085 0.00085 2.07925 R18 2.07849 0.00076 0.00000 -0.00244 -0.00244 2.07604 R19 2.07323 -0.00112 0.00000 0.00063 0.00063 2.07386 A1 2.01152 -0.00040 0.00000 0.00106 0.00104 2.01257 A2 2.09356 -0.00077 0.00000 -0.00557 -0.00558 2.08798 A3 1.58549 0.00089 0.00000 0.01554 0.01615 1.60164 A4 2.05522 0.00017 0.00000 0.01721 0.01701 2.07222 A5 2.08665 0.00159 0.00000 -0.00056 -0.00052 2.08613 A6 1.59585 -0.00049 0.00000 -0.00863 -0.00857 1.58729 A7 1.30091 -0.00079 0.00000 0.00937 0.00964 1.31055 A8 1.91853 -0.00137 0.00000 0.00465 0.00386 1.92239 A9 1.72863 0.00017 0.00000 -0.01274 -0.01294 1.71569 A10 2.09729 -0.00118 0.00000 0.02459 0.02409 2.12138 A11 2.07207 0.00166 0.00000 0.00984 0.00940 2.08147 A12 1.92749 -0.00206 0.00000 -0.00510 -0.00582 1.92167 A13 2.03841 -0.00089 0.00000 -0.01261 -0.01341 2.02501 A14 2.06490 -0.00001 0.00000 0.00571 0.00571 2.07062 A15 2.08380 0.00025 0.00000 -0.00274 -0.00269 2.08111 A16 2.12079 -0.00005 0.00000 -0.00337 -0.00347 2.11732 A17 2.07866 -0.00078 0.00000 0.00323 0.00310 2.08177 A18 2.11369 0.00166 0.00000 -0.00849 -0.00846 2.10523 A19 2.08217 -0.00086 0.00000 0.00313 0.00307 2.08524 A20 1.75769 -0.00171 0.00000 -0.02115 -0.02246 1.73523 A21 1.77966 -0.00102 0.00000 -0.02791 -0.02846 1.75120 A22 2.09050 0.00098 0.00000 0.02515 0.02563 2.11612 A23 2.09655 0.00091 0.00000 -0.02875 -0.02959 2.06697 A24 2.01350 -0.00185 0.00000 0.00972 0.00992 2.02342 A25 1.74271 0.00115 0.00000 -0.02910 -0.02937 1.71335 A26 1.54268 0.00053 0.00000 0.03175 0.03189 1.57457 A27 1.76889 -0.00019 0.00000 0.00121 0.00091 1.76980 A28 0.81110 -0.00151 0.00000 -0.00272 -0.00293 0.80817 A29 2.22572 -0.00003 0.00000 -0.03066 -0.03113 2.19459 A30 1.27925 0.00021 0.00000 0.01609 0.01663 1.29587 A31 1.51955 0.00108 0.00000 0.01709 0.01707 1.53662 A32 1.55759 0.00115 0.00000 -0.01574 -0.01582 1.54176 A33 2.01607 0.00002 0.00000 0.03018 0.02960 2.04566 A34 1.49524 -0.00091 0.00000 -0.01909 -0.01896 1.47628 A35 2.07141 0.00295 0.00000 0.01502 0.01545 2.08686 A36 2.11643 -0.00259 0.00000 -0.01362 -0.01394 2.10249 A37 2.02542 -0.00081 0.00000 -0.00104 -0.00113 2.02429 D1 2.67890 0.00005 0.00000 0.06104 0.06139 2.74029 D2 -0.04243 0.00133 0.00000 0.00635 0.00631 -0.03612 D3 -1.83589 0.00096 0.00000 0.04230 0.04237 -1.79353 D4 0.00463 -0.00085 0.00000 0.07293 0.07307 0.07770 D5 -2.71671 0.00042 0.00000 0.01825 0.01799 -2.69872 D6 1.77302 0.00006 0.00000 0.05419 0.05404 1.82706 D7 -1.80459 -0.00013 0.00000 0.08095 0.08152 -1.72307 D8 1.75726 0.00114 0.00000 0.02626 0.02644 1.78370 D9 -0.03620 0.00077 0.00000 0.06221 0.06249 0.02629 D10 -1.34424 -0.00009 0.00000 0.06912 0.06907 -1.27517 D11 2.21761 0.00118 0.00000 0.01443 0.01399 2.23160 D12 0.42415 0.00082 0.00000 0.05038 0.05004 0.47419 D13 1.27463 0.00063 0.00000 -0.07470 -0.07433 1.20030 D14 -0.89320 0.00068 0.00000 -0.02488 -0.02508 -0.91828 D15 -2.99642 0.00025 0.00000 -0.07334 -0.07304 -3.06947 D16 1.11893 0.00029 0.00000 -0.02352 -0.02379 1.09514 D17 -0.86239 0.00142 0.00000 -0.07659 -0.07644 -0.93883 D18 -3.03022 0.00147 0.00000 -0.02677 -0.02719 -3.05740 D19 0.91762 0.00166 0.00000 -0.03033 -0.03015 0.88747 D20 -1.15663 -0.00150 0.00000 -0.04956 -0.04921 -1.20584 D21 3.09746 -0.00078 0.00000 -0.05524 -0.05510 3.04236 D22 -0.03639 0.00001 0.00000 0.04022 0.04022 0.00382 D23 2.96319 0.00015 0.00000 0.02316 0.02296 2.98615 D24 -2.99978 -0.00123 0.00000 0.04304 0.04333 -2.95645 D25 -0.00020 -0.00108 0.00000 0.02598 0.02607 0.02587 D26 -1.94456 0.00151 0.00000 0.03296 0.03250 -1.91206 D27 2.68433 -0.00092 0.00000 -0.01008 -0.01011 2.67422 D28 -0.01224 -0.00054 0.00000 -0.02814 -0.02784 -0.04008 D29 1.01695 0.00273 0.00000 0.03095 0.03020 1.04715 D30 -0.63735 0.00030 0.00000 -0.01209 -0.01241 -0.64976 D31 2.94926 0.00068 0.00000 -0.03015 -0.03014 2.91913 D32 -1.02853 -0.00126 0.00000 -0.02090 -0.02056 -1.04908 D33 -0.97307 -0.00193 0.00000 -0.01405 -0.01385 -0.98692 D34 -1.47096 -0.00097 0.00000 -0.02732 -0.02672 -1.49769 D35 0.60478 0.00061 0.00000 0.00275 0.00285 0.60763 D36 -2.94527 -0.00080 0.00000 0.00369 0.00375 -2.94152 D37 1.97077 -0.00111 0.00000 -0.03799 -0.03785 1.93293 D38 2.02623 -0.00178 0.00000 -0.03114 -0.03114 1.99509 D39 1.52834 -0.00082 0.00000 -0.04441 -0.04402 1.48432 D40 -2.67910 0.00076 0.00000 -0.01434 -0.01445 -2.69355 D41 0.05403 -0.00065 0.00000 -0.01340 -0.01354 0.04049 Item Value Threshold Converged? Maximum Force 0.022784 0.000450 NO RMS Force 0.002721 0.000300 NO Maximum Displacement 0.140359 0.001800 NO RMS Displacement 0.036250 0.001200 NO Predicted change in Energy=-2.320115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410649 -0.254882 -0.040084 2 1 0 -0.601658 -0.591571 0.990246 3 1 0 0.647856 -0.242143 -0.342508 4 6 0 -1.306952 0.599901 -0.657992 5 1 0 -1.002123 1.246666 -1.500196 6 1 0 -2.219039 0.904586 -0.119928 7 1 0 -2.341169 -3.067416 0.210236 8 6 0 -2.002420 -2.370058 -0.571611 9 6 0 -2.940147 -1.527191 -1.167328 10 1 0 -3.989901 -1.575220 -0.842102 11 6 0 -0.636511 -2.200371 -0.786753 12 1 0 -0.246243 -1.892842 -1.771676 13 1 0 0.067314 -2.743574 -0.138524 14 6 0 -2.525995 -0.486461 -2.039184 15 1 0 -1.656126 -0.640377 -2.692289 16 1 0 -3.235499 0.287762 -2.357867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100647 0.000000 3 H 1.100934 1.860005 0.000000 4 C 1.384133 2.152611 2.151707 0.000000 5 H 2.176331 3.121184 2.505838 1.104778 0.000000 6 H 2.149655 2.467163 3.095742 1.101930 1.871642 7 H 3.420514 3.124759 4.149935 3.908022 4.830106 8 C 2.700042 2.750372 3.406534 3.051523 3.865690 9 C 3.047591 3.316480 3.899416 2.729701 3.400150 10 H 3.898406 3.975583 4.851338 3.458795 4.162084 11 C 2.096058 2.397328 2.383613 2.882289 3.539031 12 H 2.389216 3.073734 2.359394 2.929020 3.240612 13 H 2.536085 2.520468 2.576003 3.652023 4.349696 14 C 2.919712 3.590483 3.607177 2.138677 2.369899 15 H 2.955336 3.830842 3.314874 2.408023 2.325884 16 H 3.694098 4.349737 4.407144 2.589653 2.577415 6 7 8 9 10 6 H 0.000000 7 H 3.987571 0.000000 8 C 3.312738 1.101064 0.000000 9 C 2.744191 2.151453 1.394502 0.000000 10 H 3.131601 2.460159 2.157548 1.100028 0.000000 11 C 3.548212 2.156759 1.393121 2.429968 3.411613 12 H 3.800763 3.113891 2.179920 2.784969 3.870396 13 H 4.305441 2.455056 2.147295 3.403358 4.280312 14 C 2.390141 3.428611 2.444553 1.419427 2.182068 15 H 3.053003 3.845056 2.758440 2.181893 3.121479 16 H 2.534173 4.318819 3.431502 2.190587 2.517413 11 12 13 14 15 11 C 0.000000 12 H 1.103158 0.000000 13 H 1.100291 1.867953 0.000000 14 C 2.841869 2.691976 3.928399 0.000000 15 H 2.665382 2.098562 3.730334 1.098594 0.000000 16 H 3.926059 3.746238 5.002305 1.097441 1.862176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.496449 0.585590 -0.260828 2 1 0 1.372179 1.134034 -1.206973 3 1 0 2.108493 1.093222 0.500597 4 6 0 1.405694 -0.795544 -0.253380 5 1 0 1.874493 -1.401311 0.542740 6 1 0 1.175605 -1.325239 -1.191853 7 1 0 -1.736788 1.393727 -1.030896 8 6 0 -1.194962 0.800633 -0.277898 9 6 0 -1.315585 -0.588320 -0.307828 10 1 0 -1.942526 -1.057312 -1.080521 11 6 0 -0.251260 1.428142 0.532316 12 1 0 -0.010649 1.040039 1.536527 13 1 0 -0.047453 2.496818 0.367900 14 6 0 -0.495248 -1.403184 0.515469 15 1 0 -0.208774 -1.049041 1.515181 16 1 0 -0.455103 -2.488843 0.360194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3369185 3.8443955 2.4494308 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.6388850910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.735D+00 DiagD=T ESCF= 100.452381 Diff= 0.961D+02 RMSDP= 0.243D+00. It= 2 PL= 0.463D-01 DiagD=T ESCF= 20.224748 Diff=-0.802D+02 RMSDP= 0.460D-01. It= 3 PL= 0.269D-01 DiagD=F ESCF= 6.078078 Diff=-0.141D+02 RMSDP= 0.428D-01. It= 4 PL= 0.716D-02 DiagD=F ESCF= -1.006839 Diff=-0.708D+01 RMSDP= 0.721D-02. It= 5 PL= 0.553D-02 DiagD=F ESCF= 3.170066 Diff= 0.418D+01 RMSDP= 0.349D-02. It= 6 PL= 0.195D-02 DiagD=F ESCF= 3.101486 Diff=-0.686D-01 RMSDP= 0.174D-02. It= 7 PL= 0.562D-03 DiagD=F ESCF= 3.088140 Diff=-0.133D-01 RMSDP= 0.512D-03. It= 8 PL= 0.204D-03 DiagD=F ESCF= 3.090679 Diff= 0.254D-02 RMSDP= 0.343D-03. It= 9 PL= 0.138D-03 DiagD=F ESCF= 3.090132 Diff=-0.547D-03 RMSDP= 0.605D-03. It= 10 PL= 0.863D-04 DiagD=F ESCF= 3.088966 Diff=-0.117D-02 RMSDP= 0.126D-03. It= 11 PL= 0.354D-04 DiagD=F ESCF= 3.089506 Diff= 0.540D-03 RMSDP= 0.717D-04. 3-point extrapolation. It= 12 PL= 0.235D-04 DiagD=F ESCF= 3.089482 Diff=-0.246D-04 RMSDP= 0.123D-03. It= 13 PL= 0.922D-04 DiagD=F ESCF= 3.089443 Diff=-0.381D-04 RMSDP= 0.871D-04. It= 14 PL= 0.360D-04 DiagD=F ESCF= 3.089510 Diff= 0.670D-04 RMSDP= 0.752D-04. It= 15 PL= 0.245D-04 DiagD=F ESCF= 3.089484 Diff=-0.261D-04 RMSDP= 0.174D-03. It= 16 PL= 0.182D-04 DiagD=F ESCF= 3.089395 Diff=-0.891D-04 RMSDP= 0.206D-04. 4-point extrapolation. It= 17 PL= 0.108D-04 DiagD=F ESCF= 3.089452 Diff= 0.565D-04 RMSDP= 0.835D-05. It= 18 PL= 0.230D-05 DiagD=F ESCF= 3.089456 Diff= 0.394D-05 RMSDP= 0.782D-05. It= 19 PL= 0.249D-05 DiagD=F ESCF= 3.089451 Diff=-0.449D-05 RMSDP= 0.423D-05. It= 20 PL= 0.140D-05 DiagD=F ESCF= 3.089451 Diff=-0.585D-07 RMSDP= 0.308D-05. 3-point extrapolation. It= 21 PL= 0.965D-06 DiagD=F ESCF= 3.089451 Diff=-0.452D-07 RMSDP= 0.719D-05. It= 22 PL= 0.364D-05 DiagD=F ESCF= 3.089451 Diff=-0.295D-07 RMSDP= 0.332D-05. It= 23 PL= 0.132D-05 DiagD=F ESCF= 3.089451 Diff= 0.580D-07 RMSDP= 0.285D-05. It= 24 PL= 0.856D-06 DiagD=F ESCF= 3.089451 Diff=-0.375D-07 RMSDP= 0.676D-05. It= 25 PL= 0.666D-06 DiagD=F ESCF= 3.089451 Diff=-0.133D-06 RMSDP= 0.754D-06. 4-point extrapolation. It= 26 PL= 0.363D-06 DiagD=F ESCF= 3.089451 Diff= 0.862D-07 RMSDP= 0.291D-06. It= 27 PL= 0.928D-07 DiagD=F ESCF= 3.089451 Diff= 0.553D-08 RMSDP= 0.266D-06. It= 28 PL= 0.906D-07 DiagD=F ESCF= 3.089451 Diff=-0.617D-08 RMSDP= 0.144D-06. It= 29 PL= 0.516D-07 DiagD=F ESCF= 3.089451 Diff=-0.828D-10 RMSDP= 0.105D-06. It= 30 PL= 0.404D-07 DiagD=F ESCF= 3.089451 Diff=-0.413D-10 RMSDP= 0.179D-06. It= 31 PL= 0.344D-07 DiagD=F ESCF= 3.089451 Diff=-0.105D-09 RMSDP= 0.404D-07. Energy= 0.113537459253 NIter= 32. Dipole moment= 0.205671 -0.017524 0.052132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003065452 -0.005380352 -0.002297958 2 1 0.000409468 0.000778292 -0.000022206 3 1 0.000089089 -0.000181743 0.000325191 4 6 -0.010547721 -0.003127467 -0.009514154 5 1 0.001208387 -0.000764443 0.005411985 6 1 0.002199261 0.002185003 -0.000486626 7 1 -0.000199758 -0.000020035 0.000234508 8 6 0.000828355 0.005936382 -0.004572071 9 6 0.012935449 0.021632646 -0.021168862 10 1 0.000605969 0.000593190 -0.000327344 11 6 -0.005500078 0.004712122 0.003742116 12 1 -0.000629457 -0.000641742 0.002585619 13 1 0.000941741 -0.000267528 -0.002397765 14 6 -0.005088880 -0.024477515 0.028203169 15 1 -0.000226888 0.000898159 -0.000358374 16 1 -0.000090388 -0.001874969 0.000642774 ------------------------------------------------------------------- Cartesian Forces: Max 0.028203169 RMS 0.007832225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034896129 RMS 0.003981644 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 Eigenvalues --- -0.10128 -0.00032 0.00258 0.00418 0.00843 Eigenvalues --- 0.01086 0.01247 0.01326 0.01724 0.01740 Eigenvalues --- 0.01964 0.02003 0.03058 0.03319 0.03403 Eigenvalues --- 0.04085 0.04365 0.04927 0.05059 0.05503 Eigenvalues --- 0.06217 0.06462 0.06966 0.07642 0.08037 Eigenvalues --- 0.10245 0.10626 0.13048 0.29758 0.32591 Eigenvalues --- 0.33176 0.35700 0.37016 0.37699 0.39106 Eigenvalues --- 0.40077 0.40342 0.41499 0.43095 0.49040 Eigenvalues --- 0.62629 0.760431000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00068 0.00040 -0.13459 0.60674 0.04769 R6 R7 R8 R9 R10 1 -0.01022 -0.00626 0.43106 0.05148 0.05809 R11 R12 R13 R14 R15 1 0.00591 0.07972 -0.08739 0.00673 -0.06693 R16 R17 R18 R19 A1 1 -0.04221 0.00804 -0.00694 0.01250 -0.01717 A2 A3 A4 A5 A6 1 0.03058 0.00455 -0.02203 0.06200 0.03599 A7 A8 A9 A10 A11 1 -0.00735 -0.19976 -0.10966 0.05313 0.05598 A12 A13 A14 A15 A16 1 0.15959 -0.05249 -0.02842 0.01276 0.01135 A17 A18 A19 A20 A21 1 -0.03363 0.02048 0.01376 0.08993 -0.03775 A22 A23 A24 A25 A26 1 0.15189 -0.01902 -0.04895 -0.01748 -0.08208 A27 A28 A29 A30 A31 1 0.03446 -0.02783 -0.02956 -0.08147 0.04216 A32 A33 A34 A35 A36 1 0.00505 -0.09754 0.01982 0.04407 -0.01328 A37 D1 D2 D3 D4 1 -0.00472 0.17431 0.00502 0.09066 0.00363 D5 D6 D7 D8 D9 1 -0.16565 -0.08001 0.06018 -0.10911 -0.02347 D10 D11 D12 D13 D14 1 0.07066 -0.09862 -0.01298 0.02629 0.02970 D15 D16 D17 D18 D19 1 0.01076 0.01418 0.04472 0.04814 -0.01952 D20 D21 D22 D23 D24 1 -0.04891 -0.02902 0.03065 0.03623 0.05685 D25 D26 D27 D28 D29 1 0.06243 0.02287 0.23620 0.02716 -0.00767 D30 D31 D32 D33 D34 1 0.20566 -0.00338 0.01415 0.01285 0.01618 D35 D36 D37 D38 D39 1 -0.08322 -0.01131 0.01545 0.01415 0.01749 D40 D41 1 -0.08191 -0.01000 RFO step: Lambda0=1.998781480D-04 Lambda=-3.84179781D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02446843 RMS(Int)= 0.00072746 Iteration 2 RMS(Cart)= 0.00060489 RMS(Int)= 0.00035394 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00035394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07992 -0.00033 0.00000 -0.00232 -0.00232 2.07760 R2 2.08046 -0.00001 0.00000 -0.00167 -0.00167 2.07879 R3 2.61563 0.00091 0.00000 -0.00333 -0.00316 2.61247 R4 3.96098 -0.00574 0.00000 0.05037 0.05067 4.01164 R5 4.51496 -0.00112 0.00000 -0.04642 -0.04674 4.46823 R6 2.08773 -0.00483 0.00000 -0.01411 -0.01406 2.07367 R7 2.08235 -0.00098 0.00000 -0.00901 -0.00849 2.07386 R8 4.04151 -0.00481 0.00000 -0.03847 -0.03851 4.00301 R9 4.47846 0.00106 0.00000 0.03996 0.04025 4.51871 R10 4.51671 -0.00114 0.00000 0.02389 0.02339 4.54010 R11 2.08071 0.00024 0.00000 0.00115 0.00115 2.08186 R12 2.63523 -0.00573 0.00000 0.00601 0.00584 2.64107 R13 2.63262 -0.00645 0.00000 -0.01974 -0.01990 2.61272 R14 2.07875 -0.00070 0.00000 0.00351 0.00351 2.08226 R15 2.68233 -0.03490 0.00000 -0.06384 -0.06385 2.61848 R16 2.08467 -0.00263 0.00000 -0.00488 -0.00458 2.08009 R17 2.07925 -0.00068 0.00000 -0.00318 -0.00318 2.07607 R18 2.07604 -0.00009 0.00000 0.00315 0.00315 2.07919 R19 2.07386 -0.00145 0.00000 0.00435 0.00435 2.07821 A1 2.01257 -0.00038 0.00000 -0.00011 -0.00062 2.01195 A2 2.08798 -0.00112 0.00000 0.01061 0.01035 2.09834 A3 1.60164 0.00167 0.00000 -0.02074 -0.02021 1.58143 A4 2.07222 0.00100 0.00000 -0.01933 -0.01957 2.05265 A5 2.08613 0.00171 0.00000 0.00991 0.00954 2.09566 A6 1.58729 0.00013 0.00000 -0.01860 -0.01856 1.56872 A7 1.31055 0.00008 0.00000 -0.03189 -0.03183 1.27872 A8 1.92239 -0.00217 0.00000 -0.00624 -0.00657 1.91582 A9 1.71569 -0.00077 0.00000 0.00540 0.00569 1.72139 A10 2.12138 -0.00269 0.00000 -0.03449 -0.03553 2.08584 A11 2.08147 0.00052 0.00000 0.02016 0.01897 2.10044 A12 1.92167 -0.00278 0.00000 0.00217 0.00181 1.92348 A13 2.02501 0.00126 0.00000 -0.01357 -0.01483 2.01018 A14 2.07062 0.00016 0.00000 -0.00352 -0.00351 2.06711 A15 2.08111 0.00043 0.00000 0.00998 0.01004 2.09114 A16 2.11732 -0.00038 0.00000 -0.00572 -0.00581 2.11150 A17 2.08177 -0.00071 0.00000 -0.01554 -0.01566 2.06611 A18 2.10523 0.00295 0.00000 0.01446 0.01442 2.11965 A19 2.08524 -0.00214 0.00000 -0.00245 -0.00257 2.08267 A20 1.73523 -0.00131 0.00000 0.00298 0.00247 1.73770 A21 1.75120 -0.00021 0.00000 0.02447 0.02433 1.77553 A22 2.11612 -0.00127 0.00000 0.00249 0.00242 2.11855 A23 2.06697 0.00248 0.00000 0.02729 0.02695 2.09392 A24 2.02342 -0.00184 0.00000 -0.02207 -0.02203 2.00139 A25 1.71335 0.00302 0.00000 0.02213 0.02208 1.73543 A26 1.57457 -0.00033 0.00000 -0.02113 -0.02144 1.55313 A27 1.76980 -0.00094 0.00000 0.00195 0.00194 1.77174 A28 0.80817 -0.00084 0.00000 -0.01440 -0.01448 0.79369 A29 2.19459 0.00174 0.00000 0.01461 0.01414 2.20873 A30 1.29587 -0.00040 0.00000 -0.03613 -0.03571 1.26016 A31 1.53662 0.00055 0.00000 0.01322 0.01343 1.55005 A32 1.54176 0.00245 0.00000 0.02978 0.02935 1.57111 A33 2.04566 -0.00051 0.00000 -0.03199 -0.03331 2.01235 A34 1.47628 -0.00114 0.00000 -0.00842 -0.00778 1.46850 A35 2.08686 0.00150 0.00000 0.05178 0.05189 2.13874 A36 2.10249 -0.00221 0.00000 -0.02364 -0.02371 2.07878 A37 2.02429 0.00006 0.00000 -0.02842 -0.02839 1.99591 D1 2.74029 -0.00097 0.00000 -0.04818 -0.04784 2.69245 D2 -0.03612 0.00165 0.00000 0.04304 0.04312 0.00700 D3 -1.79353 0.00080 0.00000 -0.00935 -0.00941 -1.80293 D4 0.07770 -0.00134 0.00000 -0.09560 -0.09546 -0.01776 D5 -2.69872 0.00127 0.00000 -0.00437 -0.00449 -2.70321 D6 1.82706 0.00043 0.00000 -0.05677 -0.05702 1.77004 D7 -1.72307 -0.00093 0.00000 -0.07309 -0.07252 -1.79559 D8 1.78370 0.00169 0.00000 0.01813 0.01844 1.80214 D9 0.02629 0.00085 0.00000 -0.03426 -0.03409 -0.00779 D10 -1.27517 -0.00106 0.00000 -0.06213 -0.06207 -1.33724 D11 2.23160 0.00156 0.00000 0.02909 0.02889 2.26049 D12 0.47419 0.00071 0.00000 -0.02331 -0.02364 0.45056 D13 1.20030 0.00208 0.00000 0.04032 0.04029 1.24059 D14 -0.91828 -0.00008 0.00000 0.00293 0.00282 -0.91546 D15 -3.06947 0.00176 0.00000 0.03874 0.03883 -3.03064 D16 1.09514 -0.00040 0.00000 0.00135 0.00135 1.09649 D17 -0.93883 0.00314 0.00000 0.03978 0.03963 -0.89920 D18 -3.05740 0.00098 0.00000 0.00239 0.00215 -3.05525 D19 0.88747 0.00152 0.00000 0.01728 0.01751 0.90498 D20 -1.20584 -0.00021 0.00000 -0.03361 -0.03330 -1.23914 D21 3.04236 -0.00010 0.00000 0.00014 0.00035 3.04271 D22 0.00382 -0.00021 0.00000 -0.00520 -0.00531 -0.00148 D23 2.98615 0.00028 0.00000 -0.03095 -0.03110 2.95505 D24 -2.95645 -0.00158 0.00000 -0.01101 -0.01092 -2.96737 D25 0.02587 -0.00109 0.00000 -0.03675 -0.03671 -0.01083 D26 -1.91206 0.00094 0.00000 -0.00521 -0.00547 -1.91753 D27 2.67422 -0.00134 0.00000 0.05029 0.05020 2.72441 D28 -0.04008 0.00074 0.00000 0.03501 0.03512 -0.00497 D29 1.04715 0.00230 0.00000 -0.00076 -0.00119 1.04596 D30 -0.64976 0.00001 0.00000 0.05475 0.05448 -0.59528 D31 2.91913 0.00209 0.00000 0.03947 0.03940 2.95853 D32 -1.04908 -0.00142 0.00000 0.01610 0.01603 -1.03305 D33 -0.98692 -0.00132 0.00000 0.01708 0.01706 -0.96986 D34 -1.49769 -0.00117 0.00000 0.01760 0.01765 -1.48004 D35 0.60763 0.00025 0.00000 0.01433 0.01499 0.62261 D36 -2.94152 -0.00154 0.00000 0.00717 0.00765 -2.93387 D37 1.93293 -0.00079 0.00000 -0.01088 -0.01116 1.92177 D38 1.99509 -0.00069 0.00000 -0.00989 -0.01013 1.98496 D39 1.48432 -0.00054 0.00000 -0.00938 -0.00954 1.47478 D40 -2.69355 0.00087 0.00000 -0.01264 -0.01220 -2.70575 D41 0.04049 -0.00091 0.00000 -0.01980 -0.01954 0.02095 Item Value Threshold Converged? Maximum Force 0.034896 0.000450 NO RMS Force 0.003982 0.000300 NO Maximum Displacement 0.089409 0.001800 NO RMS Displacement 0.024493 0.001200 NO Predicted change in Energy=-1.963461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406813 -0.238028 -0.051162 2 1 0 -0.569287 -0.579580 0.981149 3 1 0 0.640062 -0.245075 -0.388960 4 6 0 -1.326065 0.594866 -0.661452 5 1 0 -0.999417 1.258783 -1.471800 6 1 0 -2.220326 0.926123 -0.118369 7 1 0 -2.368258 -3.057053 0.220401 8 6 0 -2.006046 -2.375932 -0.566086 9 6 0 -2.927652 -1.531865 -1.191756 10 1 0 -3.981930 -1.581130 -0.875173 11 6 0 -0.647232 -2.221253 -0.769212 12 1 0 -0.246947 -1.886720 -1.738480 13 1 0 0.067566 -2.773417 -0.143818 14 6 0 -2.516734 -0.504392 -2.025685 15 1 0 -1.642154 -0.593064 -2.687367 16 1 0 -3.248028 0.254543 -2.339790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099418 0.000000 3 H 1.100048 1.857853 0.000000 4 C 1.382458 2.156426 2.155321 0.000000 5 H 2.147053 3.095408 2.474272 1.097337 0.000000 6 H 2.156059 2.490383 3.102699 1.097439 1.852852 7 H 3.444983 3.154823 4.162755 3.898762 4.833602 8 C 2.719067 2.772200 3.402031 3.049117 3.878760 9 C 3.054439 3.345183 3.876712 2.714643 3.403562 10 H 3.906965 4.011878 4.835727 3.440095 4.161305 11 C 2.122870 2.401027 2.388932 2.898784 3.567676 12 H 2.364485 3.034617 2.302822 2.912517 3.245230 13 H 2.581049 2.546380 2.603912 3.681777 4.377285 14 C 2.901975 3.583191 3.565316 2.118300 2.391198 15 H 2.932865 3.822203 3.257650 2.369689 2.306524 16 H 3.681432 4.347418 4.378652 2.574214 2.611160 6 7 8 9 10 6 H 0.000000 7 H 4.000292 0.000000 8 C 3.339152 1.101673 0.000000 9 C 2.773837 2.152512 1.397595 0.000000 10 H 3.156314 2.445929 2.152061 1.101887 0.000000 11 C 3.578294 2.154025 1.382592 2.419527 3.397233 12 H 3.798825 3.115582 2.169854 2.758805 3.845619 13 H 4.349906 2.479182 2.153177 3.407486 4.284256 14 C 2.402517 3.403385 2.427735 1.385638 2.151707 15 H 3.040060 3.879895 2.794794 2.184194 3.120076 16 H 2.538090 4.277293 3.407044 2.147528 2.460368 11 12 13 14 15 11 C 0.000000 12 H 1.100736 0.000000 13 H 1.098609 1.851512 0.000000 14 C 2.832203 2.673060 3.920269 0.000000 15 H 2.705584 2.126155 3.761213 1.100262 0.000000 16 H 3.919236 3.735380 4.998399 1.099743 1.848804 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.461206 -0.690768 -0.250398 2 1 0 -1.307510 -1.248611 -1.185229 3 1 0 -1.999093 -1.236237 0.539062 4 6 0 -1.454160 0.691662 -0.255710 5 1 0 -2.002116 1.237978 0.522386 6 1 0 -1.301838 1.241753 -1.193031 7 1 0 1.844695 -1.224761 -1.058967 8 6 0 1.257591 -0.702087 -0.287083 9 6 0 1.260358 0.695493 -0.281482 10 1 0 1.851114 1.221139 -1.048854 11 6 0 0.382966 -1.415244 0.511667 12 1 0 0.082961 -1.046625 1.504510 13 1 0 0.271860 -2.499280 0.372163 14 6 0 0.382349 1.416959 0.511347 15 1 0 0.075058 1.079501 1.512481 16 1 0 0.277479 2.499045 0.345435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3718448 3.8491150 2.4472018 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9108583304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 100.103125 Diff= 0.958D+02 RMSDP= 0.243D+00. It= 2 PL= 0.455D-01 DiagD=T ESCF= 19.828370 Diff=-0.803D+02 RMSDP= 0.454D-01. It= 3 PL= 0.253D-01 DiagD=F ESCF= 5.992820 Diff=-0.138D+02 RMSDP= 0.428D-01. It= 4 PL= 0.658D-02 DiagD=F ESCF= -1.070141 Diff=-0.706D+01 RMSDP= 0.742D-02. It= 5 PL= 0.550D-02 DiagD=F ESCF= 3.125084 Diff= 0.420D+01 RMSDP= 0.352D-02. It= 6 PL= 0.192D-02 DiagD=F ESCF= 3.055160 Diff=-0.699D-01 RMSDP= 0.185D-02. It= 7 PL= 0.558D-03 DiagD=F ESCF= 3.040027 Diff=-0.151D-01 RMSDP= 0.602D-03. It= 8 PL= 0.212D-03 DiagD=F ESCF= 3.042434 Diff= 0.241D-02 RMSDP= 0.407D-03. It= 9 PL= 0.139D-03 DiagD=F ESCF= 3.041665 Diff=-0.769D-03 RMSDP= 0.737D-03. It= 10 PL= 0.748D-04 DiagD=F ESCF= 3.039954 Diff=-0.171D-02 RMSDP= 0.141D-03. It= 11 PL= 0.311D-04 DiagD=F ESCF= 3.040794 Diff= 0.840D-03 RMSDP= 0.762D-04. It= 12 PL= 0.206D-04 DiagD=F ESCF= 3.040767 Diff=-0.280D-04 RMSDP= 0.122D-03. It= 13 PL= 0.164D-04 DiagD=F ESCF= 3.040717 Diff=-0.498D-04 RMSDP= 0.288D-04. 4-point extrapolation. It= 14 PL= 0.663D-05 DiagD=F ESCF= 3.040737 Diff= 0.198D-04 RMSDP= 0.175D-04. It= 15 PL= 0.716D-05 DiagD=F ESCF= 3.040737 Diff= 0.390D-06 RMSDP= 0.686D-04. It= 16 PL= 0.380D-05 DiagD=F ESCF= 3.040721 Diff=-0.156D-04 RMSDP= 0.408D-05. It= 17 PL= 0.627D-05 DiagD=F ESCF= 3.040734 Diff= 0.124D-04 RMSDP= 0.654D-05. It= 18 PL= 0.240D-05 DiagD=F ESCF= 3.040734 Diff=-0.187D-06 RMSDP= 0.802D-05. It= 19 PL= 0.117D-05 DiagD=F ESCF= 3.040733 Diff=-0.223D-06 RMSDP= 0.268D-05. It= 20 PL= 0.734D-06 DiagD=F ESCF= 3.040733 Diff= 0.492D-07 RMSDP= 0.172D-05. 3-point extrapolation. It= 21 PL= 0.479D-06 DiagD=F ESCF= 3.040733 Diff=-0.140D-07 RMSDP= 0.367D-05. It= 22 PL= 0.182D-05 DiagD=F ESCF= 3.040733 Diff=-0.118D-07 RMSDP= 0.188D-05. It= 23 PL= 0.637D-06 DiagD=F ESCF= 3.040733 Diff= 0.225D-07 RMSDP= 0.165D-05. It= 24 PL= 0.452D-06 DiagD=F ESCF= 3.040733 Diff=-0.125D-07 RMSDP= 0.373D-05. It= 25 PL= 0.317D-06 DiagD=F ESCF= 3.040733 Diff=-0.410D-07 RMSDP= 0.433D-06. It= 26 PL= 0.200D-06 DiagD=F ESCF= 3.040733 Diff= 0.260D-07 RMSDP= 0.174D-06. It= 27 PL= 0.594D-07 DiagD=F ESCF= 3.040733 Diff=-0.143D-09 RMSDP= 0.188D-06. It= 28 PL= 0.309D-07 DiagD=F ESCF= 3.040733 Diff=-0.138D-09 RMSDP= 0.700D-07. Energy= 0.111747080099 NIter= 29. Dipole moment= -0.215775 0.001234 0.047674 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000475795 -0.001348053 0.000330746 2 1 -0.000104975 0.000180576 0.000089623 3 1 0.000135402 0.000397312 0.000138796 4 6 0.001095318 -0.000613787 0.000464414 5 1 0.000222852 0.001382430 -0.001981595 6 1 -0.001153174 -0.000026405 0.000984900 7 1 0.000146355 -0.000082218 -0.000124570 8 6 0.000984122 0.001254205 -0.001603595 9 6 0.002329742 0.002825318 -0.002030828 10 1 0.000036935 -0.000043266 -0.000018662 11 6 -0.000777880 -0.000435164 0.000226412 12 1 -0.000464159 -0.000186164 -0.000194337 13 1 0.000109213 0.000063195 0.000229144 14 6 -0.002450849 -0.001872390 0.002756167 15 1 0.000137741 -0.001598177 0.001155644 16 1 0.000229152 0.000102588 -0.000422259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002825318 RMS 0.001094836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004522797 RMS 0.000665679 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 Eigenvalues --- -0.10099 0.00033 0.00411 0.00719 0.00944 Eigenvalues --- 0.01004 0.01094 0.01530 0.01675 0.01826 Eigenvalues --- 0.01981 0.02068 0.03003 0.03303 0.03529 Eigenvalues --- 0.04161 0.04711 0.04952 0.05105 0.05492 Eigenvalues --- 0.06281 0.06701 0.07000 0.07674 0.08058 Eigenvalues --- 0.10228 0.10624 0.13133 0.30038 0.32576 Eigenvalues --- 0.33189 0.35701 0.37064 0.38001 0.39108 Eigenvalues --- 0.40133 0.40415 0.41554 0.43420 0.50460 Eigenvalues --- 0.63033 0.763341000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00061 0.00060 -0.13408 0.60547 0.04922 R6 R7 R8 R9 R10 1 -0.00645 -0.00339 0.43325 0.05600 0.05796 R11 R12 R13 R14 R15 1 0.00594 0.07931 -0.09160 0.00686 -0.07519 R16 R17 R18 R19 A1 1 -0.03789 0.00830 -0.00721 0.01208 -0.01808 A2 A3 A4 A5 A6 1 0.02585 0.01121 -0.02283 0.05803 0.03511 A7 A8 A9 A10 A11 1 -0.00188 -0.20020 -0.10828 0.06254 0.05558 A12 A13 A14 A15 A16 1 0.16124 -0.04481 -0.02923 0.01122 0.01364 A17 A18 A19 A20 A21 1 -0.03521 0.02242 0.01352 0.08679 -0.03900 A22 A23 A24 A25 A26 1 0.14650 -0.02036 -0.04759 -0.01898 -0.08330 A27 A28 A29 A30 A31 1 0.03734 -0.02446 -0.02584 -0.07636 0.03535 A32 A33 A34 A35 A36 1 0.00326 -0.09567 0.02251 0.03412 -0.00787 A37 D1 D2 D3 D4 1 0.00049 0.17625 0.00582 0.09170 0.00615 D5 D6 D7 D8 D9 1 -0.16428 -0.07841 0.06730 -0.10313 -0.01726 D10 D11 D12 D13 D14 1 0.06837 -0.10206 -0.01619 0.02570 0.02955 D15 D16 D17 D18 D19 1 0.00803 0.01188 0.04121 0.04506 -0.02030 D20 D21 D22 D23 D24 1 -0.03785 -0.02313 0.03053 0.03624 0.05780 D25 D26 D27 D28 D29 1 0.06351 0.02384 0.23837 0.02691 -0.00781 D30 D31 D32 D33 D34 1 0.20671 -0.00475 0.01563 0.00875 0.01403 D35 D36 D37 D38 D39 1 -0.08977 -0.01411 0.01636 0.00948 0.01476 D40 D41 1 -0.08904 -0.01338 RFO step: Lambda0=2.357099578D-07 Lambda=-6.22242607D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.03020087 RMS(Int)= 0.00066203 Iteration 2 RMS(Cart)= 0.00067286 RMS(Int)= 0.00033707 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00033707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07760 0.00004 0.00000 0.00021 0.00021 2.07781 R2 2.07879 0.00008 0.00000 0.00136 0.00136 2.08014 R3 2.61247 0.00007 0.00000 0.00150 0.00147 2.61394 R4 4.01164 -0.00051 0.00000 -0.03059 -0.03063 3.98102 R5 4.46823 0.00031 0.00000 0.02616 0.02592 4.49414 R6 2.07367 0.00191 0.00000 0.00728 0.00738 2.08105 R7 2.07386 0.00118 0.00000 0.00643 0.00658 2.08044 R8 4.00301 -0.00036 0.00000 0.02267 0.02221 4.02521 R9 4.51871 0.00045 0.00000 0.04148 0.04165 4.56036 R10 4.54010 0.00011 0.00000 -0.00207 -0.00193 4.53816 R11 2.08186 -0.00009 0.00000 -0.00067 -0.00067 2.08119 R12 2.64107 -0.00067 0.00000 -0.00085 -0.00082 2.64025 R13 2.61272 -0.00166 0.00000 -0.00128 -0.00122 2.61150 R14 2.08226 -0.00004 0.00000 0.00055 0.00055 2.08282 R15 2.61848 -0.00452 0.00000 -0.01661 -0.01663 2.60184 R16 2.08009 -0.00036 0.00000 0.00139 0.00193 2.08202 R17 2.07607 0.00017 0.00000 -0.00085 -0.00085 2.07522 R18 2.07919 -0.00046 0.00000 0.00140 0.00140 2.08060 R19 2.07821 0.00004 0.00000 -0.00352 -0.00352 2.07469 A1 2.01195 0.00007 0.00000 0.00035 0.00036 2.01230 A2 2.09834 -0.00018 0.00000 -0.00233 -0.00248 2.09585 A3 1.58143 0.00041 0.00000 0.02578 0.02659 1.60802 A4 2.05265 0.00033 0.00000 0.03140 0.03095 2.08361 A5 2.09566 0.00007 0.00000 -0.00482 -0.00474 2.09092 A6 1.56872 0.00002 0.00000 -0.01042 -0.01039 1.55833 A7 1.27872 0.00020 0.00000 0.01835 0.01881 1.29752 A8 1.91582 -0.00029 0.00000 0.00150 0.00045 1.91627 A9 1.72139 -0.00031 0.00000 -0.03045 -0.03059 1.69080 A10 2.08584 0.00078 0.00000 0.01126 0.01135 2.09720 A11 2.10044 -0.00068 0.00000 -0.01137 -0.01126 2.08919 A12 1.92348 -0.00018 0.00000 -0.00107 -0.00216 1.92132 A13 2.01018 0.00004 0.00000 0.00265 0.00254 2.01271 A14 2.06711 -0.00018 0.00000 0.00322 0.00326 2.07036 A15 2.09114 -0.00044 0.00000 -0.00112 -0.00104 2.09011 A16 2.11150 0.00065 0.00000 -0.00076 -0.00097 2.11054 A17 2.06611 -0.00007 0.00000 -0.00292 -0.00294 2.06317 A18 2.11965 0.00019 0.00000 0.00461 0.00414 2.12379 A19 2.08267 -0.00008 0.00000 -0.00676 -0.00673 2.07593 A20 1.73770 -0.00046 0.00000 -0.02679 -0.02765 1.71005 A21 1.77553 -0.00004 0.00000 -0.01790 -0.01756 1.75796 A22 2.11855 -0.00060 0.00000 -0.00924 -0.00872 2.10982 A23 2.09392 0.00035 0.00000 -0.00074 -0.00122 2.09270 A24 2.00139 0.00024 0.00000 0.01742 0.01731 2.01871 A25 1.73543 0.00028 0.00000 0.00726 0.00688 1.74231 A26 1.55313 -0.00014 0.00000 -0.02820 -0.02846 1.52467 A27 1.77174 -0.00001 0.00000 0.00513 0.00498 1.77672 A28 0.79369 0.00058 0.00000 -0.00012 -0.00018 0.79351 A29 2.20873 0.00072 0.00000 0.00121 0.00015 2.20888 A30 1.26016 0.00039 0.00000 -0.02387 -0.02410 1.23606 A31 1.55005 -0.00072 0.00000 0.01190 0.01175 1.56180 A32 1.57111 -0.00005 0.00000 0.02599 0.02596 1.59708 A33 2.01235 0.00039 0.00000 -0.02560 -0.02591 1.98645 A34 1.46850 0.00027 0.00000 -0.00059 -0.00078 1.46772 A35 2.13874 -0.00161 0.00000 -0.04599 -0.04611 2.09264 A36 2.07878 0.00069 0.00000 0.02919 0.02913 2.10791 A37 1.99591 0.00082 0.00000 0.02117 0.02126 2.01717 D1 2.69245 0.00019 0.00000 0.02555 0.02584 2.71829 D2 0.00700 -0.00018 0.00000 0.01853 0.01860 0.02560 D3 -1.80293 0.00039 0.00000 0.04276 0.04281 -1.76012 D4 -0.01776 0.00028 0.00000 0.04349 0.04351 0.02575 D5 -2.70321 -0.00009 0.00000 0.03647 0.03627 -2.66694 D6 1.77004 0.00048 0.00000 0.06070 0.06049 1.83053 D7 -1.79559 0.00042 0.00000 0.05791 0.05851 -1.73708 D8 1.80214 0.00005 0.00000 0.05089 0.05127 1.85341 D9 -0.00779 0.00061 0.00000 0.07512 0.07549 0.06769 D10 -1.33724 0.00023 0.00000 0.03934 0.03890 -1.29835 D11 2.26049 -0.00014 0.00000 0.03232 0.03166 2.29215 D12 0.45056 0.00043 0.00000 0.05655 0.05587 0.50643 D13 1.24059 0.00020 0.00000 -0.06365 -0.06330 1.17730 D14 -0.91546 0.00000 0.00000 -0.04711 -0.04717 -0.96263 D15 -3.03064 0.00027 0.00000 -0.06334 -0.06309 -3.09373 D16 1.09649 0.00007 0.00000 -0.04680 -0.04696 1.04953 D17 -0.89920 0.00029 0.00000 -0.07264 -0.07249 -0.97169 D18 -3.05525 0.00009 0.00000 -0.05610 -0.05636 -3.11161 D19 0.90498 -0.00035 0.00000 -0.06621 -0.06627 0.83871 D20 -1.23914 0.00129 0.00000 -0.01479 -0.01475 -1.25389 D21 3.04271 0.00048 0.00000 -0.03074 -0.03075 3.01196 D22 -0.00148 -0.00013 0.00000 -0.00509 -0.00511 -0.00659 D23 2.95505 0.00012 0.00000 -0.03726 -0.03749 2.91756 D24 -2.96737 -0.00026 0.00000 -0.01360 -0.01336 -2.98073 D25 -0.01083 -0.00002 0.00000 -0.04577 -0.04575 -0.05658 D26 -1.91753 0.00004 0.00000 0.04415 0.04386 -1.87367 D27 2.72441 -0.00014 0.00000 0.02925 0.02937 2.75379 D28 -0.00497 -0.00019 0.00000 0.00409 0.00401 -0.00095 D29 1.04596 0.00020 0.00000 0.05321 0.05263 1.09859 D30 -0.59528 0.00003 0.00000 0.03831 0.03814 -0.55714 D31 2.95853 -0.00002 0.00000 0.01314 0.01279 2.97131 D32 -1.03305 -0.00009 0.00000 0.04000 0.04020 -0.99285 D33 -0.96986 -0.00025 0.00000 0.06808 0.06805 -0.90181 D34 -1.48004 -0.00028 0.00000 0.03045 0.03097 -1.44907 D35 0.62261 -0.00044 0.00000 0.00056 0.00097 0.62359 D36 -2.93387 -0.00051 0.00000 0.01846 0.01834 -2.91553 D37 1.92177 0.00016 0.00000 0.00794 0.00799 1.92976 D38 1.98496 0.00000 0.00000 0.03602 0.03584 2.02080 D39 1.47478 -0.00002 0.00000 -0.00161 -0.00124 1.47354 D40 -2.70575 -0.00019 0.00000 -0.03150 -0.03124 -2.73699 D41 0.02095 -0.00026 0.00000 -0.01359 -0.01387 0.00708 Item Value Threshold Converged? Maximum Force 0.004523 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.119780 0.001800 NO RMS Displacement 0.030356 0.001200 NO Predicted change in Energy=-2.868367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427409 -0.258379 -0.032457 2 1 0 -0.632672 -0.594552 0.994098 3 1 0 0.632693 -0.271538 -0.328591 4 6 0 -1.309452 0.593486 -0.672512 5 1 0 -0.958347 1.239412 -1.492418 6 1 0 -2.204402 0.951978 -0.140938 7 1 0 -2.335487 -3.028336 0.242712 8 6 0 -1.991630 -2.362305 -0.564176 9 6 0 -2.926508 -1.538395 -1.196029 10 1 0 -3.976421 -1.592322 -0.865009 11 6 0 -0.638102 -2.209835 -0.797610 12 1 0 -0.268266 -1.866727 -1.777083 13 1 0 0.088762 -2.751833 -0.178049 14 6 0 -2.539902 -0.505310 -2.020013 15 1 0 -1.651146 -0.617068 -2.660195 16 1 0 -3.260972 0.258534 -2.339290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099528 0.000000 3 H 1.100765 1.858761 0.000000 4 C 1.383237 2.155703 2.153712 0.000000 5 H 2.157952 3.106807 2.483721 1.101245 0.000000 6 H 2.152775 2.479999 3.095369 1.100919 1.860583 7 H 3.374780 3.063897 4.091017 3.874013 4.808416 8 C 2.675073 2.720282 3.363611 3.035425 3.860268 9 C 3.039381 3.308954 3.876247 2.726510 3.417267 10 H 3.881757 3.953793 4.824537 3.453627 4.185825 11 C 2.106663 2.412340 2.364720 2.885303 3.533075 12 H 2.378199 3.070939 2.335485 2.890812 3.194581 13 H 2.550478 2.558956 2.543696 3.659324 4.330593 14 C 2.911010 3.567962 3.602905 2.130051 2.413240 15 H 2.920821 3.793633 3.282025 2.352249 2.300041 16 H 3.690224 4.329802 4.414127 2.588198 2.642233 6 7 8 9 10 6 H 0.000000 7 H 4.000909 0.000000 8 C 3.347966 1.101319 0.000000 9 C 2.799395 2.153882 1.397163 0.000000 10 H 3.183990 2.445781 2.150063 1.102180 0.000000 11 C 3.589091 2.152517 1.381946 2.417927 3.395621 12 H 3.790870 3.114853 2.164884 2.740744 3.828524 13 H 4.356397 2.475980 2.151477 3.405960 4.282767 14 C 2.401493 3.395198 2.422497 1.376836 2.139910 15 H 3.019048 3.835284 2.748650 2.149226 3.095274 16 H 2.535736 4.280977 3.410433 2.155890 2.472052 11 12 13 14 15 11 C 0.000000 12 H 1.101758 0.000000 13 H 1.098157 1.862201 0.000000 14 C 2.831346 2.659474 3.917853 0.000000 15 H 2.651865 2.062497 3.707499 1.101004 0.000000 16 H 3.917789 3.713368 4.995396 1.097878 1.860429 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.491110 0.579009 -0.269575 2 1 0 1.362956 1.113739 -1.221731 3 1 0 2.081882 1.110159 0.492365 4 6 0 1.402140 -0.800848 -0.231845 5 1 0 1.900307 -1.365648 0.571629 6 1 0 1.226731 -1.361813 -1.162744 7 1 0 -1.685998 1.379745 -1.078249 8 6 0 -1.174508 0.802608 -0.291995 9 6 0 -1.315519 -0.587392 -0.283058 10 1 0 -1.940632 -1.052694 -1.062499 11 6 0 -0.260859 1.429093 0.534163 12 1 0 -0.011843 1.010312 1.522335 13 1 0 -0.047732 2.498400 0.403363 14 6 0 -0.511551 -1.390846 0.493970 15 1 0 -0.185229 -1.044577 1.486856 16 1 0 -0.485318 -2.477374 0.338711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735894 3.8789409 2.4643055 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.1547420788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 100.722699 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.486D-01 DiagD=T ESCF= 19.797496 Diff=-0.809D+02 RMSDP= 0.453D-01. It= 3 PL= 0.257D-01 DiagD=F ESCF= 5.985283 Diff=-0.138D+02 RMSDP= 0.402D-01. It= 4 PL= 0.730D-02 DiagD=F ESCF= -0.457617 Diff=-0.644D+01 RMSDP= 0.640D-02. It= 5 PL= 0.464D-02 DiagD=F ESCF= 3.109070 Diff= 0.357D+01 RMSDP= 0.294D-02. It= 6 PL= 0.151D-02 DiagD=F ESCF= 3.060091 Diff=-0.490D-01 RMSDP= 0.160D-02. It= 7 PL= 0.539D-03 DiagD=F ESCF= 3.048982 Diff=-0.111D-01 RMSDP= 0.549D-03. It= 8 PL= 0.258D-03 DiagD=F ESCF= 3.050588 Diff= 0.161D-02 RMSDP= 0.380D-03. It= 9 PL= 0.172D-03 DiagD=F ESCF= 3.049913 Diff=-0.676D-03 RMSDP= 0.732D-03. It= 10 PL= 0.742D-04 DiagD=F ESCF= 3.048250 Diff=-0.166D-02 RMSDP= 0.123D-03. 4-point extrapolation. It= 11 PL= 0.476D-04 DiagD=F ESCF= 3.049134 Diff= 0.884D-03 RMSDP= 0.627D-04. It= 12 PL= 0.194D-04 DiagD=F ESCF= 3.049226 Diff= 0.920D-04 RMSDP= 0.797D-04. It= 13 PL= 0.118D-04 DiagD=F ESCF= 3.049092 Diff=-0.134D-03 RMSDP= 0.276D-04. It= 14 PL= 0.766D-05 DiagD=F ESCF= 3.049096 Diff= 0.392D-05 RMSDP= 0.187D-04. 3-point extrapolation. It= 15 PL= 0.626D-05 DiagD=F ESCF= 3.049095 Diff=-0.167D-05 RMSDP= 0.420D-04. It= 16 PL= 0.260D-04 DiagD=F ESCF= 3.049093 Diff=-0.120D-05 RMSDP= 0.204D-04. It= 17 PL= 0.889D-05 DiagD=F ESCF= 3.049096 Diff= 0.233D-05 RMSDP= 0.175D-04. It= 18 PL= 0.593D-05 DiagD=F ESCF= 3.049094 Diff=-0.141D-05 RMSDP= 0.384D-04. It= 19 PL= 0.382D-05 DiagD=F ESCF= 3.049090 Diff=-0.438D-05 RMSDP= 0.474D-05. 4-point extrapolation. It= 20 PL= 0.280D-05 DiagD=F ESCF= 3.049093 Diff= 0.270D-05 RMSDP= 0.197D-05. It= 21 PL= 0.528D-06 DiagD=F ESCF= 3.049093 Diff= 0.204D-06 RMSDP= 0.195D-05. It= 22 PL= 0.499D-06 DiagD=F ESCF= 3.049093 Diff=-0.236D-06 RMSDP= 0.977D-06. It= 23 PL= 0.306D-06 DiagD=F ESCF= 3.049093 Diff=-0.244D-08 RMSDP= 0.700D-06. 3-point extrapolation. It= 24 PL= 0.242D-06 DiagD=F ESCF= 3.049093 Diff=-0.234D-08 RMSDP= 0.156D-05. It= 25 PL= 0.991D-06 DiagD=F ESCF= 3.049093 Diff=-0.171D-08 RMSDP= 0.766D-06. It= 26 PL= 0.339D-06 DiagD=F ESCF= 3.049093 Diff= 0.332D-08 RMSDP= 0.655D-06. It= 27 PL= 0.220D-06 DiagD=F ESCF= 3.049093 Diff=-0.200D-08 RMSDP= 0.135D-05. It= 28 PL= 0.134D-06 DiagD=F ESCF= 3.049093 Diff=-0.554D-08 RMSDP= 0.193D-06. 4-point extrapolation. It= 29 PL= 0.114D-06 DiagD=F ESCF= 3.049093 Diff= 0.320D-08 RMSDP= 0.891D-07. Energy= 0.112054282165 NIter= 30. Dipole moment= 0.225564 0.001058 0.045749 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001132515 0.002353438 -0.001680994 2 1 -0.000092228 -0.000017018 -0.000060809 3 1 0.000149768 0.000219049 0.000283764 4 6 -0.000281697 0.001140396 0.002327508 5 1 -0.000484703 -0.001001967 0.000564404 6 1 0.000315594 -0.000370815 -0.000956535 7 1 -0.000309663 -0.000438854 -0.000398172 8 6 0.001104606 -0.002555039 -0.002807478 9 6 -0.005326054 0.000743255 0.006725712 10 1 -0.000574264 -0.001093780 0.000185267 11 6 -0.001541635 0.000642987 0.001601943 12 1 0.000845459 -0.001096301 0.000929194 13 1 0.000702690 -0.000517357 -0.000732675 14 6 0.004823375 0.000602903 -0.003727454 15 1 -0.000387183 0.001785642 -0.001932656 16 1 -0.000076580 -0.000396539 -0.000321020 ------------------------------------------------------------------- Cartesian Forces: Max 0.006725712 RMS 0.001856330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005704385 RMS 0.000892796 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 23 Eigenvalues --- -0.10171 -0.00399 0.00447 0.00722 0.00953 Eigenvalues --- 0.01088 0.01494 0.01541 0.01660 0.01808 Eigenvalues --- 0.01998 0.02046 0.03054 0.03330 0.03884 Eigenvalues --- 0.04126 0.04735 0.04919 0.05284 0.05601 Eigenvalues --- 0.06304 0.06932 0.07007 0.07671 0.08078 Eigenvalues --- 0.10184 0.10623 0.13140 0.30192 0.32581 Eigenvalues --- 0.33142 0.35701 0.37087 0.38122 0.39108 Eigenvalues --- 0.40138 0.40434 0.41582 0.43526 0.51186 Eigenvalues --- 0.63034 0.763811000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00061 0.00078 -0.13335 0.59746 0.05701 R6 R7 R8 R9 R10 1 -0.00645 -0.00393 0.43217 0.07388 0.06729 R11 R12 R13 R14 R15 1 0.00568 0.08006 -0.08968 0.00714 -0.07308 R16 R17 R18 R19 A1 1 -0.04222 0.00789 -0.00671 0.01133 -0.01780 A2 A3 A4 A5 A6 1 0.02772 0.01149 -0.01503 0.05800 0.03390 A7 A8 A9 A10 A11 1 -0.00145 -0.19747 -0.11439 0.05951 0.05437 A12 A13 A14 A15 A16 1 0.15706 -0.04704 -0.02854 0.01219 0.01211 A17 A18 A19 A20 A21 1 -0.03655 0.02123 0.01336 0.07792 -0.04222 A22 A23 A24 A25 A26 1 0.14315 -0.01910 -0.04665 -0.02199 -0.08792 A27 A28 A29 A30 A31 1 0.03653 -0.02758 -0.03059 -0.08257 0.03791 A32 A33 A34 A35 A36 1 0.00715 -0.10342 0.02071 0.02819 -0.00262 A37 D1 D2 D3 D4 1 0.00229 0.17126 0.01455 0.09736 0.00442 D5 D6 D7 D8 D9 1 -0.15230 -0.06949 0.06343 -0.09329 -0.01048 D10 D11 D12 D13 D14 1 0.07132 -0.08540 -0.00259 0.00853 0.01637 D15 D16 D17 D18 D19 1 -0.00804 -0.00021 0.02801 0.03584 -0.03400 D20 D21 D22 D23 D24 1 -0.04638 -0.03209 0.03039 0.02147 0.05820 D25 D26 D27 D28 D29 1 0.04928 0.04066 0.25549 0.03416 0.00867 D30 D31 D32 D33 D34 1 0.22351 0.00217 0.01702 0.01540 0.01690 D35 D36 D37 D38 D39 1 -0.09310 -0.01158 0.00203 0.00041 0.00190 D40 D41 1 -0.10810 -0.02657 RFO step: Lambda0=2.774166256D-05 Lambda=-4.00775588D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.021 Iteration 1 RMS(Cart)= 0.03346841 RMS(Int)= 0.00075715 Iteration 2 RMS(Cart)= 0.00084588 RMS(Int)= 0.00030898 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00030898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07781 -0.00003 0.00000 0.00035 0.00035 2.07815 R2 2.08014 0.00007 0.00000 -0.00046 -0.00046 2.07969 R3 2.61394 -0.00035 0.00000 0.00307 0.00298 2.61691 R4 3.98102 0.00211 0.00000 0.00308 0.00291 3.98392 R5 4.49414 -0.00025 0.00000 0.00540 0.00537 4.49951 R6 2.08105 -0.00083 0.00000 0.00257 0.00284 2.08389 R7 2.08044 -0.00074 0.00000 0.00104 0.00126 2.08170 R8 4.02521 0.00110 0.00000 -0.02462 -0.02520 4.00002 R9 4.56036 -0.00047 0.00000 0.04059 0.04058 4.60095 R10 4.53816 -0.00016 0.00000 -0.00853 -0.00824 4.52992 R11 2.08119 0.00007 0.00000 -0.00016 -0.00016 2.08103 R12 2.64025 0.00119 0.00000 0.00045 0.00056 2.64082 R13 2.61150 0.00072 0.00000 0.00326 0.00341 2.61491 R14 2.08282 0.00066 0.00000 -0.00038 -0.00038 2.08244 R15 2.60184 0.00570 0.00000 0.01424 0.01421 2.61606 R16 2.08202 -0.00054 0.00000 -0.00162 -0.00139 2.08063 R17 2.07522 0.00031 0.00000 0.00094 0.00094 2.07616 R18 2.08060 0.00063 0.00000 -0.00006 -0.00006 2.08054 R19 2.07469 -0.00013 0.00000 0.00155 0.00155 2.07624 A1 2.01230 -0.00001 0.00000 0.00078 0.00077 2.01307 A2 2.09585 -0.00020 0.00000 -0.00798 -0.00794 2.08792 A3 1.60802 -0.00012 0.00000 0.01642 0.01693 1.62495 A4 2.08361 -0.00032 0.00000 0.02030 0.01988 2.10349 A5 2.09092 0.00016 0.00000 0.00531 0.00536 2.09628 A6 1.55833 0.00048 0.00000 -0.00281 -0.00258 1.55575 A7 1.29752 0.00002 0.00000 0.02227 0.02273 1.32025 A8 1.91627 -0.00019 0.00000 -0.00825 -0.00912 1.90715 A9 1.69080 0.00049 0.00000 -0.03016 -0.03055 1.66024 A10 2.09720 -0.00048 0.00000 -0.00858 -0.00894 2.08825 A11 2.08919 0.00070 0.00000 -0.00452 -0.00456 2.08462 A12 1.92132 0.00068 0.00000 -0.00179 -0.00263 1.91869 A13 2.01271 -0.00011 0.00000 -0.00320 -0.00351 2.00920 A14 2.07036 -0.00066 0.00000 0.00137 0.00130 2.07167 A15 2.09011 -0.00020 0.00000 0.00135 0.00133 2.09144 A16 2.11054 0.00079 0.00000 -0.00445 -0.00446 2.10607 A17 2.06317 -0.00006 0.00000 0.00150 0.00153 2.06470 A18 2.12379 -0.00171 0.00000 -0.01335 -0.01360 2.11019 A19 2.07593 0.00189 0.00000 0.00851 0.00857 2.08450 A20 1.71005 0.00098 0.00000 -0.01433 -0.01492 1.69513 A21 1.75796 0.00054 0.00000 0.01457 0.01505 1.77301 A22 2.10982 0.00116 0.00000 0.01008 0.01039 2.12021 A23 2.09270 -0.00008 0.00000 0.00250 0.00256 2.09526 A24 2.01871 -0.00127 0.00000 -0.01309 -0.01334 2.00537 A25 1.74231 -0.00002 0.00000 0.01291 0.01283 1.75513 A26 1.52467 0.00034 0.00000 0.00553 0.00535 1.53003 A27 1.77672 0.00015 0.00000 -0.00782 -0.00792 1.76880 A28 0.79351 -0.00029 0.00000 -0.00314 -0.00321 0.79031 A29 2.20888 -0.00015 0.00000 0.00527 0.00457 2.21345 A30 1.23606 -0.00037 0.00000 -0.01870 -0.01792 1.21814 A31 1.56180 0.00050 0.00000 0.01791 0.01814 1.57994 A32 1.59708 0.00002 0.00000 0.02920 0.02928 1.62635 A33 1.98645 -0.00008 0.00000 -0.00201 -0.00349 1.98296 A34 1.46772 -0.00006 0.00000 -0.02896 -0.02866 1.43906 A35 2.09264 0.00213 0.00000 0.02921 0.02896 2.12160 A36 2.10791 -0.00088 0.00000 -0.01888 -0.01868 2.08924 A37 2.01717 -0.00136 0.00000 -0.01334 -0.01333 2.00384 D1 2.71829 0.00017 0.00000 0.01906 0.01928 2.73757 D2 0.02560 -0.00008 0.00000 0.06096 0.06084 0.08644 D3 -1.76012 -0.00034 0.00000 0.05566 0.05563 -1.70449 D4 0.02575 0.00033 0.00000 0.02362 0.02362 0.04937 D5 -2.66694 0.00007 0.00000 0.06553 0.06518 -2.60176 D6 1.83053 -0.00019 0.00000 0.06022 0.05998 1.89050 D7 -1.73708 -0.00022 0.00000 0.02999 0.03028 -1.70681 D8 1.85341 -0.00047 0.00000 0.07189 0.07184 1.92525 D9 0.06769 -0.00073 0.00000 0.06659 0.06663 0.13433 D10 -1.29835 0.00004 0.00000 0.01496 0.01491 -1.28344 D11 2.29215 -0.00022 0.00000 0.05687 0.05647 2.34862 D12 0.50643 -0.00048 0.00000 0.05156 0.05126 0.55769 D13 1.17730 0.00010 0.00000 -0.07098 -0.07106 1.10624 D14 -0.96263 -0.00027 0.00000 -0.07331 -0.07328 -1.03590 D15 -3.09373 0.00010 0.00000 -0.07024 -0.07030 3.11916 D16 1.04953 -0.00027 0.00000 -0.07257 -0.07251 0.97702 D17 -0.97169 0.00043 0.00000 -0.06736 -0.06741 -1.03910 D18 -3.11161 0.00005 0.00000 -0.06970 -0.06963 3.10195 D19 0.83871 0.00077 0.00000 -0.04379 -0.04397 0.79474 D20 -1.25389 -0.00145 0.00000 -0.07502 -0.07515 -1.32904 D21 3.01196 -0.00013 0.00000 -0.06216 -0.06224 2.94972 D22 -0.00659 -0.00005 0.00000 0.01083 0.01076 0.00417 D23 2.91756 0.00084 0.00000 -0.00564 -0.00576 2.91180 D24 -2.98073 0.00049 0.00000 0.02250 0.02267 -2.95806 D25 -0.05658 0.00139 0.00000 0.00604 0.00615 -0.05044 D26 -1.87367 -0.00068 0.00000 0.02375 0.02347 -1.85020 D27 2.75379 -0.00030 0.00000 0.02840 0.02859 2.78238 D28 -0.00095 0.00058 0.00000 0.03277 0.03267 0.03172 D29 1.09859 -0.00127 0.00000 0.01194 0.01142 1.11001 D30 -0.55714 -0.00089 0.00000 0.01659 0.01654 -0.54060 D31 2.97131 -0.00001 0.00000 0.02096 0.02062 2.99194 D32 -0.99285 -0.00057 0.00000 -0.00537 -0.00535 -0.99819 D33 -0.90181 -0.00070 0.00000 0.01609 0.01605 -0.88576 D34 -1.44907 -0.00041 0.00000 -0.01278 -0.01260 -1.46167 D35 0.62359 0.00025 0.00000 0.01447 0.01492 0.63851 D36 -2.91553 -0.00038 0.00000 0.00286 0.00309 -2.91245 D37 1.92976 0.00009 0.00000 -0.02282 -0.02295 1.90682 D38 2.02080 -0.00003 0.00000 -0.00137 -0.00155 2.01925 D39 1.47354 0.00026 0.00000 -0.03023 -0.03020 1.44334 D40 -2.73699 0.00091 0.00000 -0.00298 -0.00267 -2.73966 D41 0.00708 0.00028 0.00000 -0.01459 -0.01451 -0.00743 Item Value Threshold Converged? Maximum Force 0.005704 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.152875 0.001800 NO RMS Displacement 0.033688 0.001200 NO Predicted change in Energy=-2.625950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451932 -0.264351 -0.016611 2 1 0 -0.713570 -0.594693 0.999157 3 1 0 0.622032 -0.283503 -0.256158 4 6 0 -1.300435 0.592235 -0.697792 5 1 0 -0.902802 1.220195 -1.512410 6 1 0 -2.186488 0.998176 -0.184354 7 1 0 -2.310198 -3.034840 0.250825 8 6 0 -1.983109 -2.370997 -0.564674 9 6 0 -2.929910 -1.548437 -1.181000 10 1 0 -3.971484 -1.592179 -0.823833 11 6 0 -0.632836 -2.205828 -0.818141 12 1 0 -0.271076 -1.840783 -1.791855 13 1 0 0.109645 -2.758838 -0.226578 14 6 0 -2.538591 -0.512598 -2.011874 15 1 0 -1.668576 -0.607047 -2.679927 16 1 0 -3.269931 0.250295 -2.312338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099712 0.000000 3 H 1.100522 1.859164 0.000000 4 C 1.384812 2.152404 2.158202 0.000000 5 H 2.155127 3.104448 2.482820 1.102746 0.000000 6 H 2.151928 2.471318 3.087983 1.101588 1.860343 7 H 3.346683 3.010571 4.052760 3.882676 4.816128 8 C 2.661360 2.685620 3.352548 3.043766 3.868065 9 C 3.024079 3.251903 3.882226 2.733342 3.447364 10 H 3.847334 3.864230 4.809914 3.452833 4.219051 11 C 2.108201 2.429990 2.363441 2.879120 3.506070 12 H 2.381038 3.088413 2.362441 2.859394 3.137954 13 H 2.565526 2.619854 2.527984 3.666069 4.302455 14 C 2.897731 3.521895 3.622783 2.116719 2.434716 15 H 2.948035 3.801032 3.350555 2.345776 2.299634 16 H 3.671014 4.267902 4.433982 2.569552 2.680279 6 7 8 9 10 6 H 0.000000 7 H 4.058313 0.000000 8 C 3.396665 1.101233 0.000000 9 C 2.833940 2.154893 1.397460 0.000000 10 H 3.210153 2.448680 2.151129 1.101979 0.000000 11 C 3.616789 2.154877 1.383750 2.416688 3.394579 12 H 3.783193 3.123514 2.172133 2.743722 3.833001 13 H 4.403312 2.481880 2.155075 3.408062 4.286423 14 C 2.397132 3.396127 2.420040 1.384357 2.151771 15 H 3.012118 3.859426 2.772138 2.173468 3.117524 16 H 2.502297 4.275863 3.403147 2.151970 2.470330 11 12 13 14 15 11 C 0.000000 12 H 1.101021 0.000000 13 H 1.098656 1.854148 0.000000 14 C 2.814947 2.637065 3.904616 0.000000 15 H 2.663664 2.064893 3.716342 1.100973 0.000000 16 H 3.901209 3.692783 4.982651 1.098701 1.853239 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.424069 -0.694159 -0.299596 2 1 0 -1.219175 -1.168831 -1.270198 3 1 0 -1.984935 -1.312073 0.417873 4 6 0 -1.465673 0.687004 -0.208144 5 1 0 -2.025068 1.162615 0.614607 6 1 0 -1.374568 1.293224 -1.123399 7 1 0 1.783627 -1.254924 -1.071939 8 6 0 1.237206 -0.710457 -0.286004 9 6 0 1.266339 0.686680 -0.293383 10 1 0 1.833859 1.193169 -1.090722 11 6 0 0.373310 -1.394007 0.551377 12 1 0 0.074255 -0.983308 1.528178 13 1 0 0.255901 -2.481787 0.451409 14 6 0 0.392826 1.420226 0.491045 15 1 0 0.097394 1.081205 1.495996 16 1 0 0.279082 2.498981 0.316422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3818972 3.8777455 2.4769253 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.1640120675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.731D+00 DiagD=T ESCF= 100.779704 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.519D-01 DiagD=T ESCF= 19.947231 Diff=-0.808D+02 RMSDP= 0.456D-01. It= 3 PL= 0.286D-01 DiagD=F ESCF= 5.999517 Diff=-0.139D+02 RMSDP= 0.425D-01. It= 4 PL= 0.687D-02 DiagD=F ESCF= -0.990770 Diff=-0.699D+01 RMSDP= 0.726D-02. It= 5 PL= 0.525D-02 DiagD=F ESCF= 3.132969 Diff= 0.412D+01 RMSDP= 0.342D-02. It= 6 PL= 0.189D-02 DiagD=F ESCF= 3.067035 Diff=-0.659D-01 RMSDP= 0.170D-02. It= 7 PL= 0.598D-03 DiagD=F ESCF= 3.054217 Diff=-0.128D-01 RMSDP= 0.511D-03. It= 8 PL= 0.198D-03 DiagD=F ESCF= 3.056500 Diff= 0.228D-02 RMSDP= 0.341D-03. It= 9 PL= 0.127D-03 DiagD=F ESCF= 3.055956 Diff=-0.544D-03 RMSDP= 0.589D-03. It= 10 PL= 0.633D-04 DiagD=F ESCF= 3.054842 Diff=-0.111D-02 RMSDP= 0.123D-03. It= 11 PL= 0.335D-04 DiagD=F ESCF= 3.055349 Diff= 0.507D-03 RMSDP= 0.702D-04. It= 12 PL= 0.197D-04 DiagD=F ESCF= 3.055326 Diff=-0.237D-04 RMSDP= 0.113D-03. It= 13 PL= 0.156D-04 DiagD=F ESCF= 3.055283 Diff=-0.428D-04 RMSDP= 0.267D-04. 4-point extrapolation. It= 14 PL= 0.678D-05 DiagD=F ESCF= 3.055300 Diff= 0.170D-04 RMSDP= 0.163D-04. It= 15 PL= 0.680D-05 DiagD=F ESCF= 3.055300 Diff= 0.569D-06 RMSDP= 0.541D-04. It= 16 PL= 0.256D-05 DiagD=F ESCF= 3.055290 Diff=-0.108D-04 RMSDP= 0.198D-05. It= 17 PL= 0.544D-05 DiagD=F ESCF= 3.055297 Diff= 0.751D-05 RMSDP= 0.385D-05. It= 18 PL= 0.150D-05 DiagD=F ESCF= 3.055297 Diff=-0.641D-07 RMSDP= 0.407D-05. It= 19 PL= 0.672D-06 DiagD=F ESCF= 3.055297 Diff=-0.596D-07 RMSDP= 0.157D-05. It= 20 PL= 0.436D-06 DiagD=F ESCF= 3.055297 Diff= 0.704D-08 RMSDP= 0.104D-05. 3-point extrapolation. It= 21 PL= 0.292D-06 DiagD=F ESCF= 3.055297 Diff=-0.508D-08 RMSDP= 0.248D-05. It= 22 PL= 0.118D-05 DiagD=F ESCF= 3.055297 Diff=-0.332D-08 RMSDP= 0.109D-05. It= 23 PL= 0.464D-06 DiagD=F ESCF= 3.055297 Diff= 0.657D-08 RMSDP= 0.965D-06. It= 24 PL= 0.269D-06 DiagD=F ESCF= 3.055297 Diff=-0.425D-08 RMSDP= 0.202D-05. It= 25 PL= 0.218D-06 DiagD=F ESCF= 3.055297 Diff=-0.124D-07 RMSDP= 0.283D-06. It= 26 PL= 0.119D-06 DiagD=F ESCF= 3.055297 Diff= 0.726D-08 RMSDP= 0.132D-06. It= 27 PL= 0.447D-07 DiagD=F ESCF= 3.055297 Diff=-0.883D-10 RMSDP= 0.161D-06. It= 28 PL= 0.309D-07 DiagD=F ESCF= 3.055297 Diff=-0.969D-10 RMSDP= 0.553D-07. Energy= 0.112282298063 NIter= 29. Dipole moment= -0.240505 -0.025804 0.037713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001802359 -0.001592835 -0.001568517 2 1 0.000483814 -0.000138200 0.000066583 3 1 -0.000013217 0.000181297 -0.000034810 4 6 -0.001721558 0.001903928 0.000475020 5 1 -0.001400781 -0.001682600 0.000638941 6 1 0.000054570 -0.000939490 -0.001416385 7 1 -0.000146162 -0.001014881 -0.000944177 8 6 -0.000784739 -0.000667270 -0.003919494 9 6 0.001601735 0.003333158 0.004789329 10 1 -0.000297040 -0.000930608 -0.001182379 11 6 -0.000127054 0.002544445 0.003623620 12 1 -0.000045258 -0.001315255 0.000037254 13 1 0.000031576 -0.000058456 0.000045781 14 6 0.001714622 0.001358606 0.000846729 15 1 -0.000951341 -0.000837494 -0.000754178 16 1 -0.000201528 -0.000144345 -0.000703317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004789329 RMS 0.001516383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001642113 RMS 0.000519265 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 21 22 23 24 Eigenvalues --- -0.10070 -0.00023 0.00517 0.00774 0.01083 Eigenvalues --- 0.01138 0.01487 0.01597 0.01691 0.01813 Eigenvalues --- 0.02011 0.02034 0.03050 0.03428 0.03854 Eigenvalues --- 0.04120 0.04725 0.04913 0.05382 0.05633 Eigenvalues --- 0.06307 0.06926 0.07086 0.07707 0.08099 Eigenvalues --- 0.10134 0.10603 0.13115 0.30159 0.32566 Eigenvalues --- 0.33078 0.35700 0.37104 0.38119 0.39109 Eigenvalues --- 0.40136 0.40434 0.41592 0.43526 0.51301 Eigenvalues --- 0.63106 0.763651000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00071 0.00091 -0.13412 0.59497 0.05578 R6 R7 R8 R9 R10 1 -0.00734 -0.00517 0.43833 0.05768 0.06634 R11 R12 R13 R14 R15 1 0.00575 0.07943 -0.08959 0.00706 -0.07772 R16 R17 R18 R19 A1 1 -0.04362 0.00751 -0.00682 0.01095 -0.01824 A2 A3 A4 A5 A6 1 0.03089 0.00291 -0.02082 0.05649 0.03786 A7 A8 A9 A10 A11 1 -0.00881 -0.19428 -0.10509 0.06314 0.05854 A12 A13 A14 A15 A16 1 0.15906 -0.04093 -0.02845 0.01180 0.01294 A17 A18 A19 A20 A21 1 -0.03510 0.02356 0.01205 0.08583 -0.04601 A22 A23 A24 A25 A26 1 0.13790 -0.01916 -0.04281 -0.02647 -0.08540 A27 A28 A29 A30 A31 1 0.03933 -0.02466 -0.02927 -0.07634 0.03174 A32 A33 A34 A35 A36 1 0.00217 -0.10012 0.02746 0.01851 0.00413 A37 D1 D2 D3 D4 1 0.00588 0.16701 -0.00462 0.07960 -0.00048 D5 D6 D7 D8 D9 1 -0.17211 -0.08789 0.05347 -0.11816 -0.03394 D10 D11 D12 D13 D14 1 0.07287 -0.09876 -0.01454 0.03065 0.03602 D15 D16 D17 D18 D19 1 0.01441 0.01978 0.05192 0.05728 -0.02755 D20 D21 D22 D23 D24 1 -0.02808 -0.01870 0.02510 0.02896 0.04753 D25 D26 D27 D28 D29 1 0.05139 0.02950 0.24241 0.02390 0.00271 D30 D31 D32 D33 D34 1 0.21562 -0.00289 0.01656 0.01085 0.01754 D35 D36 D37 D38 D39 1 -0.09793 -0.01526 0.01427 0.00856 0.01525 D40 D41 1 -0.10021 -0.01754 RFO step: Lambda0=1.201569441D-05 Lambda=-1.37453441D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.03304417 RMS(Int)= 0.00077948 Iteration 2 RMS(Cart)= 0.00079706 RMS(Int)= 0.00033413 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00033413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07815 -0.00001 0.00000 -0.00013 -0.00013 2.07802 R2 2.07969 -0.00001 0.00000 -0.00033 -0.00033 2.07935 R3 2.61691 0.00164 0.00000 -0.00116 -0.00126 2.61565 R4 3.98392 -0.00068 0.00000 0.01800 0.01801 4.00194 R5 4.49951 -0.00042 0.00000 -0.00733 -0.00746 4.49205 R6 2.08389 -0.00116 0.00000 0.00067 0.00086 2.08475 R7 2.08170 -0.00062 0.00000 -0.00157 -0.00121 2.08049 R8 4.00002 -0.00010 0.00000 -0.00737 -0.00817 3.99185 R9 4.60095 -0.00120 0.00000 -0.03822 -0.03801 4.56294 R10 4.52992 -0.00091 0.00000 0.00912 0.00929 4.53922 R11 2.08103 -0.00004 0.00000 0.00050 0.00050 2.08153 R12 2.64082 -0.00091 0.00000 0.00012 0.00022 2.64104 R13 2.61491 -0.00012 0.00000 -0.00242 -0.00236 2.61255 R14 2.08244 -0.00007 0.00000 -0.00035 -0.00035 2.08209 R15 2.61606 -0.00047 0.00000 0.00313 0.00318 2.61923 R16 2.08063 -0.00021 0.00000 -0.00079 -0.00054 2.08009 R17 2.07616 0.00008 0.00000 0.00035 0.00035 2.07651 R18 2.08054 -0.00022 0.00000 -0.00018 -0.00018 2.08036 R19 2.07624 0.00023 0.00000 0.00083 0.00083 2.07708 A1 2.01307 -0.00016 0.00000 0.00006 0.00008 2.01315 A2 2.08792 -0.00015 0.00000 0.00284 0.00286 2.09078 A3 1.62495 -0.00005 0.00000 -0.02176 -0.02105 1.60390 A4 2.10349 -0.00008 0.00000 -0.02411 -0.02439 2.07910 A5 2.09628 0.00032 0.00000 -0.00136 -0.00129 2.09499 A6 1.55575 0.00027 0.00000 0.00924 0.00936 1.56511 A7 1.32025 0.00007 0.00000 -0.01794 -0.01749 1.30276 A8 1.90715 -0.00025 0.00000 0.00837 0.00733 1.91448 A9 1.66024 0.00010 0.00000 0.03336 0.03294 1.69319 A10 2.08825 -0.00002 0.00000 0.00173 0.00153 2.08978 A11 2.08462 0.00052 0.00000 0.00104 0.00139 2.08601 A12 1.91869 0.00011 0.00000 -0.00293 -0.00417 1.91452 A13 2.00920 -0.00031 0.00000 0.00295 0.00288 2.01208 A14 2.07167 -0.00030 0.00000 -0.00123 -0.00123 2.07044 A15 2.09144 -0.00020 0.00000 0.00015 0.00020 2.09164 A16 2.10607 0.00046 0.00000 0.00224 0.00212 2.10819 A17 2.06470 -0.00026 0.00000 0.00325 0.00316 2.06786 A18 2.11019 0.00042 0.00000 -0.00443 -0.00474 2.10544 A19 2.08450 0.00005 0.00000 0.00733 0.00730 2.09180 A20 1.69513 0.00064 0.00000 0.01859 0.01804 1.71317 A21 1.77301 0.00019 0.00000 0.00298 0.00340 1.77641 A22 2.12021 -0.00032 0.00000 -0.00135 -0.00106 2.11915 A23 2.09526 0.00034 0.00000 -0.00017 -0.00022 2.09504 A24 2.00537 -0.00041 0.00000 -0.00236 -0.00258 2.00279 A25 1.75513 -0.00016 0.00000 -0.00484 -0.00497 1.75016 A26 1.53003 0.00057 0.00000 0.01341 0.01342 1.54345 A27 1.76880 0.00028 0.00000 -0.00565 -0.00567 1.76313 A28 0.79031 -0.00024 0.00000 0.00346 0.00346 0.79376 A29 2.21345 -0.00032 0.00000 0.00671 0.00555 2.21900 A30 1.21814 0.00062 0.00000 0.02666 0.02704 1.24518 A31 1.57994 0.00028 0.00000 -0.02870 -0.02862 1.55132 A32 1.62635 0.00010 0.00000 -0.03241 -0.03205 1.59430 A33 1.98296 0.00046 0.00000 0.01983 0.01923 2.00219 A34 1.43906 0.00021 0.00000 0.01415 0.01441 1.45348 A35 2.12160 -0.00028 0.00000 0.01076 0.01070 2.13230 A36 2.08924 0.00022 0.00000 -0.00538 -0.00531 2.08393 A37 2.00384 -0.00022 0.00000 -0.00597 -0.00597 1.99786 D1 2.73757 0.00024 0.00000 -0.03388 -0.03356 2.70401 D2 0.08644 -0.00011 0.00000 -0.04766 -0.04768 0.03876 D3 -1.70449 -0.00008 0.00000 -0.05741 -0.05731 -1.76179 D4 0.04937 0.00025 0.00000 -0.03775 -0.03771 0.01166 D5 -2.60176 -0.00010 0.00000 -0.05152 -0.05184 -2.65360 D6 1.89050 -0.00006 0.00000 -0.06128 -0.06146 1.82904 D7 -1.70681 -0.00007 0.00000 -0.05413 -0.05363 -1.76043 D8 1.92525 -0.00042 0.00000 -0.06790 -0.06776 1.85750 D9 0.13433 -0.00039 0.00000 -0.07765 -0.07738 0.05695 D10 -1.28344 0.00013 0.00000 -0.03624 -0.03632 -1.31976 D11 2.34862 -0.00022 0.00000 -0.05002 -0.05045 2.29817 D12 0.55769 -0.00019 0.00000 -0.05977 -0.06007 0.49762 D13 1.10624 0.00083 0.00000 0.06472 0.06485 1.17108 D14 -1.03590 0.00021 0.00000 0.05804 0.05807 -0.97783 D15 3.11916 0.00068 0.00000 0.06508 0.06514 -3.09889 D16 0.97702 0.00006 0.00000 0.05839 0.05836 1.03538 D17 -1.03910 0.00109 0.00000 0.06898 0.06910 -0.97000 D18 3.10195 0.00047 0.00000 0.06230 0.06233 -3.11891 D19 0.79474 -0.00006 0.00000 0.06918 0.06903 0.86377 D20 -1.32904 0.00013 0.00000 0.05594 0.05587 -1.27317 D21 2.94972 0.00022 0.00000 0.05960 0.05956 3.00928 D22 0.00417 -0.00006 0.00000 -0.01140 -0.01142 -0.00725 D23 2.91180 0.00096 0.00000 0.01936 0.01910 2.93090 D24 -2.95806 0.00025 0.00000 -0.01876 -0.01851 -2.97657 D25 -0.05044 0.00126 0.00000 0.01200 0.01201 -0.03843 D26 -1.85020 -0.00063 0.00000 -0.03215 -0.03247 -1.88267 D27 2.78238 -0.00116 0.00000 -0.02877 -0.02864 2.75373 D28 0.03172 0.00011 0.00000 -0.01659 -0.01667 0.01506 D29 1.11001 -0.00095 0.00000 -0.02485 -0.02543 1.08458 D30 -0.54060 -0.00147 0.00000 -0.02146 -0.02161 -0.56220 D31 2.99194 -0.00020 0.00000 -0.00929 -0.00963 2.98231 D32 -0.99819 -0.00043 0.00000 -0.02420 -0.02396 -1.02216 D33 -0.88576 -0.00039 0.00000 -0.05712 -0.05744 -0.94320 D34 -1.46167 -0.00045 0.00000 -0.01394 -0.01310 -1.47477 D35 0.63851 0.00008 0.00000 -0.00875 -0.00857 0.62994 D36 -2.91245 -0.00075 0.00000 -0.01189 -0.01168 -2.92412 D37 1.90682 0.00056 0.00000 0.00634 0.00639 1.91321 D38 2.01925 0.00060 0.00000 -0.02658 -0.02708 1.99217 D39 1.44334 0.00054 0.00000 0.01660 0.01726 1.46060 D40 -2.73966 0.00107 0.00000 0.02179 0.02179 -2.71787 D41 -0.00743 0.00023 0.00000 0.01865 0.01868 0.01125 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.139211 0.001800 NO RMS Displacement 0.032958 0.001200 NO Predicted change in Energy=-5.220238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430208 -0.250418 -0.037282 2 1 0 -0.639903 -0.585338 0.988908 3 1 0 0.630938 -0.259724 -0.328218 4 6 0 -1.317107 0.596588 -0.679034 5 1 0 -0.957685 1.253005 -1.489582 6 1 0 -2.207860 0.957321 -0.141894 7 1 0 -2.339091 -3.041854 0.242795 8 6 0 -1.996592 -2.371463 -0.561302 9 6 0 -2.931812 -1.540199 -1.183865 10 1 0 -3.981486 -1.589798 -0.852692 11 6 0 -0.643332 -2.215551 -0.797302 12 1 0 -0.267094 -1.867886 -1.771569 13 1 0 0.087868 -2.770296 -0.193103 14 6 0 -2.518952 -0.511951 -2.016542 15 1 0 -1.643061 -0.607932 -2.676494 16 1 0 -3.243884 0.252306 -2.330384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099640 0.000000 3 H 1.100346 1.859000 0.000000 4 C 1.384144 2.153505 2.156669 0.000000 5 H 2.155850 3.102161 2.482103 1.103202 0.000000 6 H 2.151656 2.473256 3.094299 1.100949 1.861889 7 H 3.393285 3.078700 4.109425 3.890049 4.832724 8 C 2.688305 2.726536 3.379006 3.047112 3.883014 9 C 3.039113 3.299326 3.881357 2.725434 3.434040 10 H 3.882062 3.945454 4.828936 3.450994 4.198873 11 C 2.117734 2.418296 2.380979 2.894148 3.550909 12 H 2.377090 3.066618 2.340065 2.893060 3.208799 13 H 2.577299 2.588599 2.572189 3.680489 4.354422 14 C 2.889415 3.545270 3.582717 2.112397 2.414604 15 H 2.926477 3.800264 3.287357 2.355199 2.311187 16 H 3.664399 4.301170 4.391478 2.560850 2.633448 6 7 8 9 10 6 H 0.000000 7 H 4.019776 0.000000 8 C 3.361746 1.101499 0.000000 9 C 2.801324 2.154447 1.397577 0.000000 10 H 3.184148 2.450718 2.153071 1.101794 0.000000 11 C 3.597836 2.154106 1.382504 2.417162 3.396750 12 H 3.795287 3.119140 2.170138 2.748363 3.836454 13 H 4.378141 2.480702 2.153976 3.407817 4.288156 14 C 2.402050 3.396669 2.418340 1.386037 2.157616 15 H 3.032031 3.864023 2.776520 2.181271 3.123867 16 H 2.521880 4.276843 3.401405 2.150575 2.474061 11 12 13 14 15 11 C 0.000000 12 H 1.100737 0.000000 13 H 1.098841 1.852538 0.000000 14 C 2.811895 2.639969 3.901355 0.000000 15 H 2.667444 2.073561 3.720103 1.100879 0.000000 16 H 3.899171 3.697129 4.980428 1.099141 1.849983 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.418741 -0.736652 -0.273778 2 1 0 -1.224670 -1.247452 -1.228046 3 1 0 -1.952191 -1.334397 0.480472 4 6 0 -1.482190 0.645465 -0.233998 5 1 0 -2.060030 1.144001 0.562632 6 1 0 -1.373991 1.220527 -1.166566 7 1 0 1.849345 -1.179443 -1.072487 8 6 0 1.268531 -0.664175 -0.291172 9 6 0 1.241280 0.733134 -0.288941 10 1 0 1.808161 1.270919 -1.065719 11 6 0 0.427587 -1.389728 0.532056 12 1 0 0.119944 -1.008211 1.517664 13 1 0 0.350059 -2.479664 0.415951 14 6 0 0.338017 1.420623 0.506405 15 1 0 0.048009 1.064073 1.506756 16 1 0 0.188462 2.497649 0.345908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3891715 3.8586037 2.4671007 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0653463062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.832421 Diff= 0.450D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.441763 Diff=-0.539D+01 RMSDP= 0.589D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.079435 Diff=-0.362D+00 RMSDP= 0.250D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.032531 Diff=-0.469D-01 RMSDP= 0.280D-03. It= 5 PL= 0.562D-03 DiagD=F ESCF= 3.044667 Diff= 0.121D-01 RMSDP= 0.154D-03. It= 6 PL= 0.245D-03 DiagD=F ESCF= 3.044526 Diff=-0.141D-03 RMSDP= 0.176D-03. It= 7 PL= 0.628D-04 DiagD=F ESCF= 3.044403 Diff=-0.124D-03 RMSDP= 0.487D-04. It= 8 PL= 0.363D-04 DiagD=F ESCF= 3.044436 Diff= 0.330D-04 RMSDP= 0.369D-04. 3-point extrapolation. It= 9 PL= 0.222D-04 DiagD=F ESCF= 3.044429 Diff=-0.673D-05 RMSDP= 0.735D-04. It= 10 PL= 0.739D-04 DiagD=F ESCF= 3.044423 Diff=-0.582D-05 RMSDP= 0.460D-04. It= 11 PL= 0.269D-04 DiagD=F ESCF= 3.044434 Diff= 0.107D-04 RMSDP= 0.347D-04. It= 12 PL= 0.173D-04 DiagD=F ESCF= 3.044428 Diff=-0.595D-05 RMSDP= 0.764D-04. 3-point extrapolation. It= 13 PL= 0.269D-05 DiagD=F ESCF= 3.044410 Diff=-0.181D-04 RMSDP= 0.773D-05. It= 14 PL= 0.209D-05 DiagD=F ESCF= 3.044421 Diff= 0.116D-04 RMSDP= 0.569D-05. It= 15 PL= 0.147D-05 DiagD=F ESCF= 3.044420 Diff=-0.136D-05 RMSDP= 0.125D-04. It= 16 PL= 0.725D-06 DiagD=F ESCF= 3.044419 Diff=-0.486D-06 RMSDP= 0.129D-05. 4-point extrapolation. It= 17 PL= 0.470D-06 DiagD=F ESCF= 3.044420 Diff= 0.280D-06 RMSDP= 0.983D-06. It= 18 PL= 0.438D-06 DiagD=F ESCF= 3.044420 Diff= 0.158D-07 RMSDP= 0.670D-06. It= 19 PL= 0.209D-06 DiagD=F ESCF= 3.044420 Diff=-0.240D-07 RMSDP= 0.508D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= 3.044420 Diff=-0.129D-08 RMSDP= 0.385D-06. 3-point extrapolation. It= 21 PL= 0.115D-06 DiagD=F ESCF= 3.044420 Diff=-0.725D-09 RMSDP= 0.990D-06. It= 22 PL= 0.463D-06 DiagD=F ESCF= 3.044420 Diff=-0.345D-09 RMSDP= 0.445D-06. It= 23 PL= 0.134D-06 DiagD=F ESCF= 3.044420 Diff= 0.662D-09 RMSDP= 0.337D-06. It= 24 PL= 0.963D-07 DiagD=F ESCF= 3.044420 Diff=-0.549D-09 RMSDP= 0.872D-06. It= 25 PL= 0.255D-07 DiagD=F ESCF= 3.044420 Diff=-0.225D-08 RMSDP= 0.456D-07. Energy= 0.111882557019 NIter= 26. Dipole moment= -0.227818 -0.018968 0.043663 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001273907 -0.001662500 -0.000801917 2 1 0.000270786 -0.000198337 -0.000052236 3 1 -0.000039167 0.000048747 0.000049351 4 6 -0.001091901 0.001037822 -0.000644291 5 1 -0.001261390 -0.001635115 0.001014682 6 1 0.000106351 -0.000336355 -0.001064495 7 1 -0.000014282 -0.000524731 -0.000564647 8 6 -0.001463421 -0.000438535 -0.002547424 9 6 0.003299428 0.002791808 0.001132186 10 1 0.000187200 0.000017232 -0.000760543 11 6 0.000932634 0.001797261 0.002474402 12 1 -0.000043414 -0.000735516 -0.000067762 13 1 -0.000014851 0.000229610 0.000170615 14 6 -0.001206382 0.001168347 0.002178469 15 1 -0.000651501 -0.001440392 0.000239844 16 1 -0.000283999 -0.000119347 -0.000756234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003299428 RMS 0.001172811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002878115 RMS 0.000561813 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.10182 0.00205 0.00500 0.00597 0.01086 Eigenvalues --- 0.01212 0.01472 0.01543 0.01672 0.01787 Eigenvalues --- 0.02011 0.02025 0.03055 0.03536 0.03900 Eigenvalues --- 0.04293 0.04744 0.04933 0.05422 0.05986 Eigenvalues --- 0.06353 0.06993 0.07408 0.07931 0.08165 Eigenvalues --- 0.10294 0.10712 0.13328 0.30118 0.32548 Eigenvalues --- 0.33151 0.35702 0.37157 0.38244 0.39112 Eigenvalues --- 0.40141 0.40456 0.41631 0.43656 0.52222 Eigenvalues --- 0.63456 0.764861000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00068 0.00127 -0.13320 0.58874 0.05704 R6 R7 R8 R9 R10 1 -0.00488 -0.00396 0.44162 0.06396 0.07247 R11 R12 R13 R14 R15 1 0.00577 0.07854 -0.09162 0.00745 -0.07590 R16 R17 R18 R19 A1 1 -0.03990 0.00753 -0.00622 0.00992 -0.01773 A2 A3 A4 A5 A6 1 0.03042 0.00858 -0.01991 0.05457 0.03335 A7 A8 A9 A10 A11 1 -0.00695 -0.19302 -0.10590 0.06509 0.05515 A12 A13 A14 A15 A16 1 0.15598 -0.04157 -0.02767 0.01205 0.01227 A17 A18 A19 A20 A21 1 -0.03602 0.02319 0.01163 0.08010 -0.04990 A22 A23 A24 A25 A26 1 0.13792 -0.02118 -0.03655 -0.02419 -0.09295 A27 A28 A29 A30 A31 1 0.04003 -0.02537 -0.02861 -0.07830 0.03050 A32 A33 A34 A35 A36 1 0.00042 -0.10483 0.02976 0.01730 0.00439 A37 D1 D2 D3 D4 1 0.00895 0.16543 -0.00774 0.07890 0.00055 D5 D6 D7 D8 D9 1 -0.17263 -0.08598 0.06041 -0.11277 -0.02612 D10 D11 D12 D13 D14 1 0.06921 -0.10396 -0.01732 0.02735 0.03784 D15 D16 D17 D18 D19 1 0.01082 0.02131 0.04210 0.05258 -0.02243 D20 D21 D22 D23 D24 1 -0.01972 -0.01247 0.02514 0.01971 0.04618 D25 D26 D27 D28 D29 1 0.04074 0.03743 0.24740 0.02268 0.01226 D30 D31 D32 D33 D34 1 0.22223 -0.00249 0.02496 0.01630 0.02494 D35 D36 D37 D38 D39 1 -0.09856 -0.00928 0.01397 0.00531 0.01395 D40 D41 1 -0.10955 -0.02027 RFO step: Lambda0=1.289387255D-05 Lambda=-5.76490359D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02559118 RMS(Int)= 0.00043684 Iteration 2 RMS(Cart)= 0.00045225 RMS(Int)= 0.00024445 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00024445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07802 -0.00004 0.00000 -0.00026 -0.00026 2.07776 R2 2.07935 -0.00005 0.00000 -0.00095 -0.00095 2.07840 R3 2.61565 0.00151 0.00000 -0.00303 -0.00299 2.61267 R4 4.00194 -0.00111 0.00000 0.01781 0.01756 4.01950 R5 4.49205 -0.00023 0.00000 -0.01325 -0.01315 4.47890 R6 2.08475 -0.00143 0.00000 -0.00834 -0.00826 2.07650 R7 2.08049 -0.00028 0.00000 -0.00196 -0.00194 2.07855 R8 3.99185 -0.00012 0.00000 -0.00043 -0.00070 3.99116 R9 4.56294 -0.00092 0.00000 -0.03313 -0.03320 4.52974 R10 4.53922 -0.00090 0.00000 -0.00548 -0.00525 4.53396 R11 2.08153 -0.00009 0.00000 0.00085 0.00085 2.08238 R12 2.64104 -0.00065 0.00000 0.00087 0.00083 2.64187 R13 2.61255 0.00039 0.00000 -0.00286 -0.00281 2.60975 R14 2.08209 -0.00041 0.00000 -0.00011 -0.00011 2.08197 R15 2.61923 -0.00288 0.00000 -0.00940 -0.00950 2.60973 R16 2.08009 -0.00015 0.00000 -0.00362 -0.00324 2.07685 R17 2.07651 -0.00003 0.00000 -0.00015 -0.00015 2.07636 R18 2.08036 -0.00054 0.00000 -0.00031 -0.00031 2.08005 R19 2.07708 0.00032 0.00000 -0.00015 -0.00015 2.07693 A1 2.01315 -0.00015 0.00000 -0.00023 -0.00024 2.01291 A2 2.09078 -0.00021 0.00000 0.00267 0.00258 2.09336 A3 1.60390 0.00005 0.00000 -0.02350 -0.02311 1.58079 A4 2.07910 0.00002 0.00000 -0.02781 -0.02830 2.05080 A5 2.09499 0.00040 0.00000 0.00308 0.00310 2.09809 A6 1.56511 0.00000 0.00000 0.00467 0.00467 1.56978 A7 1.30276 -0.00006 0.00000 -0.02010 -0.01974 1.28303 A8 1.91448 -0.00016 0.00000 0.00528 0.00483 1.91931 A9 1.69319 0.00008 0.00000 0.03144 0.03149 1.72468 A10 2.08978 0.00011 0.00000 0.00127 0.00143 2.09122 A11 2.08601 0.00040 0.00000 0.00708 0.00707 2.09308 A12 1.91452 0.00018 0.00000 0.00970 0.00918 1.92370 A13 2.01208 -0.00043 0.00000 -0.00539 -0.00553 2.00655 A14 2.07044 -0.00011 0.00000 -0.00901 -0.00884 2.06160 A15 2.09164 -0.00015 0.00000 -0.00697 -0.00690 2.08474 A16 2.10819 0.00021 0.00000 0.01280 0.01233 2.12052 A17 2.06786 -0.00022 0.00000 -0.00387 -0.00374 2.06412 A18 2.10544 0.00119 0.00000 0.01393 0.01332 2.11876 A19 2.09180 -0.00088 0.00000 -0.00618 -0.00592 2.08588 A20 1.71317 -0.00004 0.00000 0.01760 0.01671 1.72988 A21 1.77641 0.00003 0.00000 0.00128 0.00162 1.77803 A22 2.11915 -0.00046 0.00000 0.00550 0.00582 2.12498 A23 2.09504 0.00047 0.00000 -0.00117 -0.00116 2.09388 A24 2.00279 -0.00021 0.00000 -0.00632 -0.00650 1.99629 A25 1.75016 -0.00034 0.00000 -0.01846 -0.01840 1.73176 A26 1.54345 0.00037 0.00000 0.01142 0.01124 1.55469 A27 1.76313 0.00037 0.00000 0.01044 0.01046 1.77359 A28 0.79376 -0.00029 0.00000 0.00009 0.00004 0.79380 A29 2.21900 -0.00061 0.00000 -0.01453 -0.01470 2.20431 A30 1.24518 0.00079 0.00000 0.02595 0.02607 1.27126 A31 1.55132 0.00029 0.00000 -0.00624 -0.00606 1.54526 A32 1.59430 0.00002 0.00000 -0.02492 -0.02475 1.56955 A33 2.00219 0.00045 0.00000 0.01654 0.01600 2.01819 A34 1.45348 0.00030 0.00000 0.02028 0.02036 1.47384 A35 2.13230 -0.00116 0.00000 -0.01991 -0.02009 2.11221 A36 2.08393 0.00066 0.00000 0.01315 0.01334 2.09728 A37 1.99786 0.00032 0.00000 0.00529 0.00524 2.00310 D1 2.70401 0.00015 0.00000 -0.00671 -0.00663 2.69738 D2 0.03876 0.00010 0.00000 -0.01219 -0.01221 0.02655 D3 -1.76179 0.00024 0.00000 -0.01932 -0.01943 -1.78123 D4 0.01166 0.00009 0.00000 -0.02055 -0.02056 -0.00890 D5 -2.65360 0.00004 0.00000 -0.02603 -0.02614 -2.67973 D6 1.82904 0.00018 0.00000 -0.03317 -0.03336 1.79567 D7 -1.76043 0.00001 0.00000 -0.03139 -0.03117 -1.79160 D8 1.85750 -0.00005 0.00000 -0.03687 -0.03675 1.82075 D9 0.05695 0.00009 0.00000 -0.04400 -0.04398 0.01297 D10 -1.31976 0.00012 0.00000 -0.01505 -0.01547 -1.33523 D11 2.29817 0.00007 0.00000 -0.02053 -0.02105 2.27712 D12 0.49762 0.00021 0.00000 -0.02766 -0.02828 0.46934 D13 1.17108 0.00069 0.00000 0.05641 0.05638 1.22746 D14 -0.97783 0.00019 0.00000 0.05123 0.05126 -0.92658 D15 -3.09889 0.00055 0.00000 0.05611 0.05610 -3.04280 D16 1.03538 0.00005 0.00000 0.05094 0.05097 1.08635 D17 -0.97000 0.00094 0.00000 0.06255 0.06252 -0.90747 D18 -3.11891 0.00044 0.00000 0.05738 0.05740 -3.06152 D19 0.86377 -0.00047 0.00000 0.02835 0.02810 0.89187 D20 -1.27317 0.00067 0.00000 0.04793 0.04792 -1.22524 D21 3.00928 0.00025 0.00000 0.03961 0.03948 3.04876 D22 -0.00725 0.00006 0.00000 0.01758 0.01777 0.01053 D23 2.93090 0.00044 0.00000 0.03838 0.03861 2.96951 D24 -2.97657 0.00038 0.00000 0.03939 0.03982 -2.93676 D25 -0.03843 0.00077 0.00000 0.06019 0.06065 0.02222 D26 -1.88267 -0.00022 0.00000 -0.03809 -0.03800 -1.92067 D27 2.75373 -0.00064 0.00000 -0.03255 -0.03217 2.72156 D28 0.01506 -0.00005 0.00000 -0.02534 -0.02538 -0.01032 D29 1.08458 -0.00055 0.00000 -0.06032 -0.06049 1.02410 D30 -0.56220 -0.00097 0.00000 -0.05479 -0.05466 -0.61686 D31 2.98231 -0.00038 0.00000 -0.04758 -0.04786 2.93445 D32 -1.02216 -0.00007 0.00000 -0.03266 -0.03259 -1.05475 D33 -0.94320 0.00005 0.00000 -0.04764 -0.04734 -0.99054 D34 -1.47477 -0.00022 0.00000 -0.02959 -0.02961 -1.50438 D35 0.62994 -0.00011 0.00000 -0.03547 -0.03522 0.59472 D36 -2.92412 -0.00055 0.00000 -0.03822 -0.03811 -2.96224 D37 1.91321 0.00041 0.00000 -0.01126 -0.01121 1.90200 D38 1.99217 0.00052 0.00000 -0.02624 -0.02597 1.96621 D39 1.46060 0.00025 0.00000 -0.00819 -0.00823 1.45237 D40 -2.71787 0.00036 0.00000 -0.01407 -0.01384 -2.73171 D41 0.01125 -0.00007 0.00000 -0.01682 -0.01674 -0.00549 Item Value Threshold Converged? Maximum Force 0.002878 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.082351 0.001800 NO RMS Displacement 0.025567 0.001200 NO Predicted change in Energy=-3.018936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416693 -0.239264 -0.051146 2 1 0 -0.597941 -0.583357 0.977280 3 1 0 0.635931 -0.242854 -0.369930 4 6 0 -1.328196 0.595937 -0.670083 5 1 0 -0.996861 1.263827 -1.477286 6 1 0 -2.220687 0.934984 -0.123885 7 1 0 -2.358903 -3.064548 0.203751 8 6 0 -1.999535 -2.378608 -0.580236 9 6 0 -2.926348 -1.522233 -1.181975 10 1 0 -3.972853 -1.562740 -0.839918 11 6 0 -0.641353 -2.225565 -0.778047 12 1 0 -0.231276 -1.890655 -1.741129 13 1 0 0.070580 -2.778189 -0.149525 14 6 0 -2.523951 -0.501945 -2.021190 15 1 0 -1.646477 -0.618364 -2.675454 16 1 0 -3.244696 0.260383 -2.348788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099505 0.000000 3 H 1.099843 1.858321 0.000000 4 C 1.382563 2.153557 2.156723 0.000000 5 H 2.151686 3.097760 2.482405 1.098834 0.000000 6 H 2.153728 2.480167 3.099695 1.099921 1.854071 7 H 3.437933 3.139369 4.154528 3.901934 4.838995 8 C 2.713322 2.759211 3.398729 3.050686 3.882961 9 C 3.036965 3.311397 3.871184 2.702364 3.401803 10 H 3.875568 3.956189 4.817041 3.418032 4.153583 11 C 2.127028 2.404143 2.393566 2.905905 3.576475 12 H 2.370130 3.038621 2.312463 2.921217 3.256761 13 H 2.587132 2.556148 2.606938 3.689482 4.386373 14 C 2.896655 3.564682 3.574723 2.112029 2.397037 15 H 2.922854 3.800410 3.265859 2.365870 2.323844 16 H 3.677827 4.333582 4.385020 2.569752 2.611356 6 7 8 9 10 6 H 0.000000 7 H 4.015309 0.000000 8 C 3.352172 1.101950 0.000000 9 C 2.766845 2.149643 1.398017 0.000000 10 H 3.133914 2.439161 2.151060 1.101734 0.000000 11 C 3.593229 2.148907 1.381018 2.424673 3.397361 12 H 3.815425 3.112455 2.170831 2.777013 3.862526 13 H 4.363280 2.471678 2.151872 3.409539 4.278237 14 C 2.399271 3.397725 2.423474 1.381012 2.149421 15 H 3.041892 3.844632 2.759176 2.164609 3.110156 16 H 2.540448 4.284303 3.412107 2.154186 2.476021 11 12 13 14 15 11 C 0.000000 12 H 1.099023 0.000000 13 H 1.098764 1.847169 0.000000 14 C 2.839092 2.695052 3.926322 0.000000 15 H 2.682074 2.120019 3.740781 1.100716 0.000000 16 H 3.927411 3.751921 5.006069 1.099062 1.852893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.410583 -0.772622 -0.258243 2 1 0 -1.212331 -1.299895 -1.202483 3 1 0 -1.921412 -1.366272 0.513954 4 6 0 -1.492858 0.607402 -0.242624 5 1 0 -2.077718 1.111076 0.539482 6 1 0 -1.384759 1.174159 -1.179067 7 1 0 1.917514 -1.106587 -1.052991 8 6 0 1.298513 -0.622847 -0.280251 9 6 0 1.204086 0.771947 -0.289384 10 1 0 1.743691 1.326283 -1.073830 11 6 0 0.471957 -1.396809 0.510318 12 1 0 0.145650 -1.063752 1.505531 13 1 0 0.428539 -2.484259 0.359159 14 6 0 0.296914 1.436882 0.511924 15 1 0 0.033256 1.053282 1.509377 16 1 0 0.119400 2.512244 0.370420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3627233 3.8672336 2.4519177 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9874015242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.814625 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.436464 Diff=-0.538D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.075109 Diff=-0.361D+00 RMSDP= 0.252D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.027969 Diff=-0.471D-01 RMSDP= 0.328D-03. It= 5 PL= 0.559D-03 DiagD=F ESCF= 3.039985 Diff= 0.120D-01 RMSDP= 0.200D-03. It= 6 PL= 0.247D-03 DiagD=F ESCF= 3.039762 Diff=-0.222D-03 RMSDP= 0.249D-03. It= 7 PL= 0.771D-04 DiagD=F ESCF= 3.039524 Diff=-0.238D-03 RMSDP= 0.720D-04. It= 8 PL= 0.458D-04 DiagD=F ESCF= 3.039583 Diff= 0.590D-04 RMSDP= 0.545D-04. 3-point extrapolation. It= 9 PL= 0.287D-04 DiagD=F ESCF= 3.039569 Diff=-0.147D-04 RMSDP= 0.117D-03. It= 10 PL= 0.988D-04 DiagD=F ESCF= 3.039558 Diff=-0.103D-04 RMSDP= 0.662D-04. It= 11 PL= 0.338D-04 DiagD=F ESCF= 3.039578 Diff= 0.195D-04 RMSDP= 0.499D-04. It= 12 PL= 0.222D-04 DiagD=F ESCF= 3.039566 Diff=-0.123D-04 RMSDP= 0.118D-03. 3-point extrapolation. It= 13 PL= 0.375D-05 DiagD=F ESCF= 3.039523 Diff=-0.423D-04 RMSDP= 0.902D-05. It= 14 PL= 0.239D-05 DiagD=F ESCF= 3.039552 Diff= 0.285D-04 RMSDP= 0.669D-05. It= 15 PL= 0.175D-05 DiagD=F ESCF= 3.039549 Diff=-0.242D-05 RMSDP= 0.152D-04. It= 16 PL= 0.866D-06 DiagD=F ESCF= 3.039549 Diff=-0.709D-06 RMSDP= 0.137D-05. 4-point extrapolation. It= 17 PL= 0.533D-06 DiagD=F ESCF= 3.039549 Diff= 0.424D-06 RMSDP= 0.104D-05. It= 18 PL= 0.501D-06 DiagD=F ESCF= 3.039549 Diff= 0.208D-07 RMSDP= 0.694D-06. It= 19 PL= 0.225D-06 DiagD=F ESCF= 3.039549 Diff=-0.301D-07 RMSDP= 0.526D-06. It= 20 PL= 0.169D-06 DiagD=F ESCF= 3.039549 Diff=-0.137D-08 RMSDP= 0.398D-06. 3-point extrapolation. It= 21 PL= 0.120D-06 DiagD=F ESCF= 3.039549 Diff=-0.777D-09 RMSDP= 0.109D-05. It= 22 PL= 0.500D-06 DiagD=F ESCF= 3.039549 Diff=-0.302D-09 RMSDP= 0.454D-06. It= 23 PL= 0.133D-06 DiagD=F ESCF= 3.039549 Diff= 0.625D-09 RMSDP= 0.343D-06. It= 24 PL= 0.101D-06 DiagD=F ESCF= 3.039549 Diff=-0.590D-09 RMSDP= 0.800D-06. It= 25 PL= 0.516D-07 DiagD=F ESCF= 3.039549 Diff=-0.194D-08 RMSDP= 0.659D-07. Energy= 0.111703558167 NIter= 26. Dipole moment= -0.220000 -0.010871 0.045407 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131552 -0.000678716 0.000336950 2 1 0.000178438 0.000029532 0.000119172 3 1 -0.000024636 0.000022630 -0.000168328 4 6 0.000492763 0.001077942 0.001605966 5 1 0.000093000 0.000196794 -0.001363558 6 1 -0.000340338 -0.000489461 -0.000072810 7 1 -0.000058651 -0.000338360 -0.000014501 8 6 -0.000356021 0.001280888 0.001054942 9 6 -0.000160704 -0.000865343 0.000120561 10 1 -0.000297313 -0.000462385 -0.000269544 11 6 -0.000092271 -0.000296168 -0.000085410 12 1 -0.000393984 0.000626526 -0.001129209 13 1 -0.000022429 -0.000189840 0.000325248 14 6 0.000903179 0.000124822 -0.000418987 15 1 0.000129256 0.000046969 -0.000276461 16 1 0.000081265 -0.000085829 0.000235970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605966 RMS 0.000546241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000968349 RMS 0.000308592 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.10256 0.00096 0.00453 0.00912 0.01117 Eigenvalues --- 0.01236 0.01471 0.01607 0.01709 0.01920 Eigenvalues --- 0.02011 0.02375 0.03077 0.03564 0.03965 Eigenvalues --- 0.04440 0.04783 0.04948 0.05478 0.06009 Eigenvalues --- 0.06354 0.07048 0.07560 0.07916 0.08601 Eigenvalues --- 0.10304 0.10730 0.13386 0.30385 0.32584 Eigenvalues --- 0.33295 0.35703 0.37169 0.38411 0.39115 Eigenvalues --- 0.40150 0.40468 0.41655 0.44030 0.52805 Eigenvalues --- 0.63592 0.765801000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00084 0.00104 -0.13320 0.59584 0.05808 R6 R7 R8 R9 R10 1 -0.00401 -0.00188 0.43183 0.08215 0.07428 R11 R12 R13 R14 R15 1 0.00629 0.07861 -0.09469 0.00764 -0.07724 R16 R17 R18 R19 A1 1 -0.03842 0.00751 -0.00575 0.00968 -0.01667 A2 A3 A4 A5 A6 1 0.02848 0.00821 -0.02543 0.05529 0.02483 A7 A8 A9 A10 A11 1 -0.00999 -0.18935 -0.10224 0.06450 0.05292 A12 A13 A14 A15 A16 1 0.15258 -0.04846 -0.03044 0.00835 0.01641 A17 A18 A19 A20 A21 1 -0.03882 0.02369 0.01304 0.07205 -0.05043 A22 A23 A24 A25 A26 1 0.14605 -0.02411 -0.03648 -0.02230 -0.09522 A27 A28 A29 A30 A31 1 0.03860 -0.02860 -0.03073 -0.07897 0.03241 A32 A33 A34 A35 A36 1 0.00471 -0.10696 0.02643 0.01375 0.00672 A37 D1 D2 D3 D4 1 0.01049 0.16548 0.01308 0.09512 -0.00615 D5 D6 D7 D8 D9 1 -0.15855 -0.07651 0.06268 -0.08972 -0.00768 D10 D11 D12 D13 D14 1 0.06201 -0.09039 -0.00836 0.02000 0.03681 D15 D16 D17 D18 D19 1 0.00362 0.02043 0.03112 0.04793 -0.03025 D20 D21 D22 D23 D24 1 -0.02528 -0.01815 0.03159 0.01969 0.06433 D25 D26 D27 D28 D29 1 0.05243 0.03996 0.25474 0.01791 0.00261 D30 D31 D32 D33 D34 1 0.21739 -0.01944 0.01732 0.01142 0.01579 D35 D36 D37 D38 D39 1 -0.10642 -0.01714 -0.00001 -0.00591 -0.00154 D40 D41 1 -0.12375 -0.03447 RFO step: Lambda0=9.409673218D-08 Lambda=-1.49316560D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01130708 RMS(Int)= 0.00009192 Iteration 2 RMS(Cart)= 0.00009729 RMS(Int)= 0.00003458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 0.00007 0.00000 0.00004 0.00004 2.07780 R2 2.07840 0.00003 0.00000 0.00070 0.00070 2.07910 R3 2.61267 0.00002 0.00000 0.00002 0.00002 2.61268 R4 4.01950 -0.00019 0.00000 -0.00981 -0.00982 4.00968 R5 4.47890 0.00010 0.00000 -0.00271 -0.00265 4.47625 R6 2.07650 0.00097 0.00000 0.00296 0.00298 2.07948 R7 2.07855 -0.00001 0.00000 -0.00075 -0.00071 2.07784 R8 3.99116 0.00013 0.00000 0.01468 0.01460 4.00576 R9 4.52974 0.00003 0.00000 -0.01020 -0.01020 4.51954 R10 4.53396 0.00025 0.00000 0.00513 0.00514 4.53910 R11 2.08238 0.00022 0.00000 -0.00013 -0.00013 2.08225 R12 2.64187 -0.00071 0.00000 -0.00080 -0.00079 2.64108 R13 2.60975 -0.00005 0.00000 -0.00002 -0.00003 2.60971 R14 2.08197 0.00022 0.00000 0.00033 0.00033 2.08230 R15 2.60973 0.00080 0.00000 0.00059 0.00061 2.61034 R16 2.07685 0.00095 0.00000 0.00376 0.00373 2.08058 R17 2.07636 0.00027 0.00000 -0.00007 -0.00007 2.07630 R18 2.08005 0.00026 0.00000 0.00004 0.00004 2.08009 R19 2.07693 -0.00018 0.00000 -0.00013 -0.00013 2.07680 A1 2.01291 -0.00002 0.00000 -0.00080 -0.00080 2.01211 A2 2.09336 0.00035 0.00000 0.00349 0.00347 2.09683 A3 1.58079 -0.00007 0.00000 0.00212 0.00214 1.58293 A4 2.05080 0.00023 0.00000 0.00317 0.00317 2.05397 A5 2.09809 -0.00029 0.00000 -0.00440 -0.00437 2.09372 A6 1.56978 0.00011 0.00000 0.00193 0.00194 1.57172 A7 1.28303 0.00023 0.00000 0.00070 0.00070 1.28372 A8 1.91931 -0.00015 0.00000 -0.00004 -0.00006 1.91925 A9 1.72468 -0.00064 0.00000 -0.00187 -0.00187 1.72281 A10 2.09122 0.00015 0.00000 0.00412 0.00398 2.09520 A11 2.09308 0.00006 0.00000 0.00247 0.00241 2.09548 A12 1.92370 -0.00037 0.00000 -0.00528 -0.00536 1.91834 A13 2.00655 0.00006 0.00000 0.00385 0.00375 2.01030 A14 2.06160 0.00029 0.00000 0.00398 0.00399 2.06559 A15 2.08474 0.00022 0.00000 0.00320 0.00319 2.08793 A16 2.12052 -0.00043 0.00000 -0.00461 -0.00471 2.11581 A17 2.06412 0.00002 0.00000 0.00139 0.00140 2.06552 A18 2.11876 -0.00031 0.00000 -0.00346 -0.00350 2.11526 A19 2.08588 0.00030 0.00000 0.00308 0.00310 2.08897 A20 1.72988 0.00042 0.00000 0.00509 0.00508 1.73496 A21 1.77803 -0.00025 0.00000 -0.00494 -0.00495 1.77308 A22 2.12498 -0.00061 0.00000 -0.01040 -0.01040 2.11458 A23 2.09388 -0.00015 0.00000 0.00084 0.00087 2.09475 A24 1.99629 0.00071 0.00000 0.00833 0.00831 2.00461 A25 1.73176 0.00030 0.00000 0.00271 0.00271 1.73447 A26 1.55469 -0.00004 0.00000 -0.00487 -0.00488 1.54980 A27 1.77359 -0.00007 0.00000 -0.00050 -0.00050 1.77309 A28 0.79380 0.00018 0.00000 0.00194 0.00192 0.79572 A29 2.20431 0.00056 0.00000 0.00545 0.00539 2.20969 A30 1.27126 -0.00017 0.00000 -0.00250 -0.00246 1.26879 A31 1.54526 -0.00018 0.00000 -0.00550 -0.00549 1.53977 A32 1.56955 0.00014 0.00000 -0.00388 -0.00385 1.56570 A33 2.01819 -0.00006 0.00000 -0.00424 -0.00428 2.01391 A34 1.47384 -0.00004 0.00000 0.00481 0.00483 1.47867 A35 2.11221 0.00025 0.00000 0.00430 0.00429 2.11650 A36 2.09728 -0.00035 0.00000 -0.00243 -0.00241 2.09486 A37 2.00310 0.00004 0.00000 -0.00078 -0.00078 2.00232 D1 2.69738 0.00035 0.00000 -0.00209 -0.00207 2.69532 D2 0.02655 -0.00032 0.00000 -0.02810 -0.02812 -0.00157 D3 -1.78123 -0.00019 0.00000 -0.02055 -0.02053 -1.80175 D4 -0.00890 0.00024 0.00000 0.00255 0.00256 -0.00634 D5 -2.67973 -0.00043 0.00000 -0.02347 -0.02349 -2.70322 D6 1.79567 -0.00030 0.00000 -0.01592 -0.01590 1.77978 D7 -1.79160 0.00034 0.00000 0.00232 0.00234 -1.78926 D8 1.82075 -0.00033 0.00000 -0.02369 -0.02371 1.79704 D9 0.01297 -0.00020 0.00000 -0.01614 -0.01612 -0.00315 D10 -1.33523 0.00033 0.00000 0.00285 0.00286 -1.33237 D11 2.27712 -0.00034 0.00000 -0.02316 -0.02319 2.25393 D12 0.46934 -0.00021 0.00000 -0.01562 -0.01560 0.45374 D13 1.22746 -0.00005 0.00000 0.01149 0.01151 1.23897 D14 -0.92658 0.00004 0.00000 0.01040 0.01041 -0.91617 D15 -3.04280 -0.00006 0.00000 0.01072 0.01074 -3.03205 D16 1.08635 0.00003 0.00000 0.00963 0.00964 1.09599 D17 -0.90747 -0.00036 0.00000 0.00676 0.00680 -0.90068 D18 -3.06152 -0.00027 0.00000 0.00567 0.00570 -3.05582 D19 0.89187 0.00033 0.00000 0.01482 0.01479 0.90667 D20 -1.22524 0.00007 0.00000 0.01111 0.01110 -1.21415 D21 3.04876 0.00004 0.00000 0.01301 0.01300 3.06176 D22 0.01053 0.00002 0.00000 -0.01203 -0.01199 -0.00146 D23 2.96951 0.00014 0.00000 -0.00533 -0.00529 2.96421 D24 -2.93676 -0.00048 0.00000 -0.02756 -0.02751 -2.96427 D25 0.02222 -0.00036 0.00000 -0.02087 -0.02082 0.00140 D26 -1.92067 -0.00005 0.00000 0.00018 0.00019 -1.92048 D27 2.72156 -0.00010 0.00000 -0.00368 -0.00363 2.71793 D28 -0.01032 -0.00013 0.00000 -0.00211 -0.00209 -0.01241 D29 1.02410 0.00046 0.00000 0.01598 0.01598 1.04008 D30 -0.61686 0.00042 0.00000 0.01212 0.01216 -0.60470 D31 2.93445 0.00039 0.00000 0.01370 0.01370 2.94815 D32 -1.05475 -0.00003 0.00000 0.01050 0.01052 -1.04423 D33 -0.99054 -0.00013 0.00000 0.00423 0.00419 -0.98635 D34 -1.50438 0.00005 0.00000 0.01365 0.01372 -1.49065 D35 0.59472 0.00016 0.00000 0.00730 0.00731 0.60203 D36 -2.96224 -0.00001 0.00000 0.01020 0.01021 -2.95203 D37 1.90200 0.00007 0.00000 0.01709 0.01712 1.91912 D38 1.96621 -0.00003 0.00000 0.01082 0.01079 1.97699 D39 1.45237 0.00015 0.00000 0.02025 0.02032 1.47269 D40 -2.73171 0.00026 0.00000 0.01389 0.01390 -2.71781 D41 -0.00549 0.00009 0.00000 0.01679 0.01681 0.01132 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.046356 0.001800 NO RMS Displacement 0.011318 0.001200 NO Predicted change in Energy=-7.530351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409178 -0.239639 -0.051910 2 1 0 -0.573631 -0.581847 0.979982 3 1 0 0.638903 -0.242464 -0.386548 4 6 0 -1.325879 0.597879 -0.659961 5 1 0 -1.006612 1.265756 -1.474159 6 1 0 -2.222765 0.922574 -0.112996 7 1 0 -2.364476 -3.058127 0.213356 8 6 0 -2.004624 -2.373176 -0.571175 9 6 0 -2.929230 -1.525136 -1.186975 10 1 0 -3.981641 -1.576158 -0.864449 11 6 0 -0.647185 -2.220505 -0.774188 12 1 0 -0.250403 -1.887777 -1.745811 13 1 0 0.067730 -2.771342 -0.147546 14 6 0 -2.518354 -0.504590 -2.022286 15 1 0 -1.634808 -0.616495 -2.669162 16 1 0 -3.237109 0.257857 -2.353732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099524 0.000000 3 H 1.100211 1.858177 0.000000 4 C 1.382571 2.155700 2.154367 0.000000 5 H 2.155442 3.102244 2.483012 1.100413 0.000000 6 H 2.154894 2.485463 3.101820 1.099546 1.857301 7 H 3.440557 3.150683 4.160304 3.899712 4.836059 8 C 2.714234 2.768157 3.400332 3.048893 3.879850 9 C 3.048202 3.336817 3.875242 2.712135 3.401178 10 H 3.899871 4.000639 4.832862 3.438216 4.159210 11 C 2.121830 2.401608 2.391011 2.901200 3.573957 12 H 2.368727 3.039717 2.312037 2.917912 3.254293 13 H 2.578005 2.544907 2.603572 3.681898 4.383181 14 C 2.898483 3.577923 3.565477 2.119756 2.391638 15 H 2.914481 3.800467 3.243453 2.367917 2.316362 16 H 3.680092 4.348893 4.375340 2.576291 2.600890 6 7 8 9 10 6 H 0.000000 7 H 3.996570 0.000000 8 C 3.334589 1.101880 0.000000 9 C 2.764744 2.151729 1.397598 0.000000 10 H 3.146743 2.443997 2.151708 1.101906 0.000000 11 C 3.577509 2.150800 1.381001 2.421087 3.397341 12 H 3.801891 3.110846 2.166258 2.760421 3.846563 13 H 4.346559 2.475504 2.152359 3.408110 4.282502 14 C 2.401991 3.397401 2.421004 1.381332 2.151757 15 H 3.041120 3.847453 2.761203 2.167495 3.112165 16 H 2.547870 4.283361 3.408645 2.152945 2.477076 11 12 13 14 15 11 C 0.000000 12 H 1.100998 0.000000 13 H 1.098729 1.853739 0.000000 14 C 2.829026 2.670815 3.916715 0.000000 15 H 2.671924 2.094114 3.728345 1.100739 0.000000 16 H 3.917262 3.727429 4.996525 1.098994 1.852392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.451894 -0.702841 -0.251033 2 1 0 -1.292739 -1.254933 -1.188485 3 1 0 -1.988641 -1.255441 0.534461 4 6 0 -1.462576 0.679687 -0.252834 5 1 0 -2.012419 1.227446 0.527257 6 1 0 -1.310344 1.230465 -1.192234 7 1 0 1.854827 -1.205933 -1.057214 8 6 0 1.262074 -0.688132 -0.286068 9 6 0 1.249192 0.709406 -0.286097 10 1 0 1.833459 1.237971 -1.056453 11 6 0 0.397116 -1.412068 0.510755 12 1 0 0.099064 -1.047273 1.505887 13 1 0 0.293991 -2.496379 0.366394 14 6 0 0.371662 1.416843 0.512372 15 1 0 0.078838 1.046743 1.506809 16 1 0 0.250529 2.499955 0.371004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773693 3.8551622 2.4521578 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9934423053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.861909 Diff= 0.453D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.443093 Diff=-0.542D+01 RMSDP= 0.596D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.074555 Diff=-0.369D+00 RMSDP= 0.258D-02. It= 4 PL= 0.141D-02 DiagD=F ESCF= 3.025371 Diff=-0.492D-01 RMSDP= 0.321D-03. It= 5 PL= 0.571D-03 DiagD=F ESCF= 3.037844 Diff= 0.125D-01 RMSDP= 0.176D-03. It= 6 PL= 0.251D-03 DiagD=F ESCF= 3.037659 Diff=-0.186D-03 RMSDP= 0.195D-03. It= 7 PL= 0.672D-04 DiagD=F ESCF= 3.037504 Diff=-0.155D-03 RMSDP= 0.502D-04. It= 8 PL= 0.380D-04 DiagD=F ESCF= 3.037549 Diff= 0.447D-04 RMSDP= 0.378D-04. 3-point extrapolation. It= 9 PL= 0.230D-04 DiagD=F ESCF= 3.037542 Diff=-0.707D-05 RMSDP= 0.741D-04. It= 10 PL= 0.764D-04 DiagD=F ESCF= 3.037535 Diff=-0.639D-05 RMSDP= 0.474D-04. It= 11 PL= 0.283D-04 DiagD=F ESCF= 3.037547 Diff= 0.117D-04 RMSDP= 0.356D-04. It= 12 PL= 0.179D-04 DiagD=F ESCF= 3.037541 Diff=-0.629D-05 RMSDP= 0.774D-04. It= 13 PL= 0.315D-05 DiagD=F ESCF= 3.037522 Diff=-0.186D-04 RMSDP= 0.805D-05. 4-point extrapolation. It= 14 PL= 0.221D-05 DiagD=F ESCF= 3.037533 Diff= 0.107D-04 RMSDP= 0.613D-05. It= 15 PL= 0.341D-05 DiagD=F ESCF= 3.037533 Diff= 0.833D-07 RMSDP= 0.268D-04. It= 16 PL= 0.167D-05 DiagD=F ESCF= 3.037530 Diff=-0.261D-05 RMSDP= 0.353D-05. It= 17 PL= 0.101D-05 DiagD=F ESCF= 3.037532 Diff= 0.217D-05 RMSDP= 0.264D-05. 3-point extrapolation. It= 18 PL= 0.739D-06 DiagD=F ESCF= 3.037532 Diff=-0.346D-07 RMSDP= 0.630D-05. It= 19 PL= 0.283D-05 DiagD=F ESCF= 3.037532 Diff=-0.184D-07 RMSDP= 0.311D-05. It= 20 PL= 0.870D-06 DiagD=F ESCF= 3.037532 Diff= 0.361D-07 RMSDP= 0.235D-05. It= 21 PL= 0.645D-06 DiagD=F ESCF= 3.037532 Diff=-0.273D-07 RMSDP= 0.659D-05. It= 22 PL= 0.283D-06 DiagD=F ESCF= 3.037532 Diff=-0.125D-06 RMSDP= 0.174D-06. It= 23 PL= 0.158D-06 DiagD=F ESCF= 3.037532 Diff= 0.891D-07 RMSDP= 0.134D-06. It= 24 PL= 0.941D-07 DiagD=F ESCF= 3.037532 Diff=-0.819D-10 RMSDP= 0.248D-06. It= 25 PL= 0.277D-07 DiagD=F ESCF= 3.037532 Diff=-0.212D-09 RMSDP= 0.401D-07. Energy= 0.111629443394 NIter= 26. Dipole moment= -0.214012 -0.001164 0.049682 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065870 0.000666499 -0.000145193 2 1 -0.000113824 0.000036545 -0.000031313 3 1 0.000033492 0.000023255 0.000071896 4 6 0.000500679 0.000240953 0.000573789 5 1 0.000009441 -0.000237550 -0.000004514 6 1 -0.000046923 -0.000058041 0.000098030 7 1 -0.000036307 -0.000024851 0.000023430 8 6 -0.000068595 -0.000201279 0.000560292 9 6 -0.000330149 0.000127855 -0.000259956 10 1 0.000027354 0.000078762 -0.000017484 11 6 0.000178617 -0.000415618 -0.000595611 12 1 0.000141937 -0.000029760 0.000214638 13 1 0.000105215 -0.000031965 -0.000066231 14 6 -0.000401004 -0.000126443 -0.000476516 15 1 0.000037133 0.000008527 0.000018862 16 1 0.000028803 -0.000056890 0.000035882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666499 RMS 0.000242265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000485873 RMS 0.000117563 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.10471 0.00129 0.00701 0.00866 0.01079 Eigenvalues --- 0.01280 0.01432 0.01617 0.01742 0.01943 Eigenvalues --- 0.02048 0.02303 0.03106 0.03591 0.04009 Eigenvalues --- 0.04471 0.04817 0.04962 0.05597 0.06010 Eigenvalues --- 0.06314 0.07060 0.07579 0.08152 0.08822 Eigenvalues --- 0.10329 0.10751 0.13369 0.30522 0.32598 Eigenvalues --- 0.33350 0.35704 0.37177 0.38611 0.39123 Eigenvalues --- 0.40154 0.40474 0.41679 0.44262 0.53411 Eigenvalues --- 0.63926 0.767251000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00074 0.00182 -0.13346 0.58411 0.06403 R6 R7 R8 R9 R10 1 -0.00188 0.00011 0.44578 0.08227 0.07657 R11 R12 R13 R14 R15 1 0.00630 0.07983 -0.09453 0.00733 -0.08323 R16 R17 R18 R19 A1 1 -0.03955 0.00707 -0.00442 0.00774 -0.01663 A2 A3 A4 A5 A6 1 0.02785 0.01184 -0.02258 0.05057 0.02496 A7 A8 A9 A10 A11 1 -0.00962 -0.17899 -0.09360 0.07372 0.04963 A12 A13 A14 A15 A16 1 0.14086 -0.04781 -0.03038 0.00767 0.01867 A17 A18 A19 A20 A21 1 -0.04004 0.02001 0.02022 0.06769 -0.05804 A22 A23 A24 A25 A26 1 0.14261 -0.02503 -0.03021 -0.02144 -0.10465 A27 A28 A29 A30 A31 1 0.03959 -0.02785 -0.02989 -0.07471 0.02145 A32 A33 A34 A35 A36 1 -0.00205 -0.11220 0.04001 -0.00438 0.02311 A37 D1 D2 D3 D4 1 0.01408 0.16461 -0.01681 0.08248 0.00882 D5 D6 D7 D8 D9 1 -0.17260 -0.07331 0.07194 -0.10948 -0.01018 D10 D11 D12 D13 D14 1 0.07125 -0.11017 -0.01088 0.02329 0.04551 D15 D16 D17 D18 D19 1 0.00709 0.02931 0.03183 0.05405 -0.02164 D20 D21 D22 D23 D24 1 0.00338 0.00876 0.01776 0.02085 0.04295 D25 D26 D27 D28 D29 1 0.04604 0.03743 0.24308 0.00281 0.00812 D30 D31 D32 D33 D34 1 0.21377 -0.02650 0.01704 0.00419 0.01811 D35 D36 D37 D38 D39 1 -0.12163 -0.02541 0.01420 0.00136 0.01527 D40 D41 1 -0.12446 -0.02825 RFO step: Lambda0=4.123644174D-06 Lambda=-6.61328170D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187769 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07780 -0.00002 0.00000 0.00023 0.00023 2.07803 R2 2.07910 0.00001 0.00000 -0.00002 -0.00002 2.07907 R3 2.61268 -0.00036 0.00000 0.00059 0.00059 2.61327 R4 4.00968 0.00049 0.00000 -0.00541 -0.00541 4.00427 R5 4.47625 0.00009 0.00000 0.00017 0.00017 4.47641 R6 2.07948 -0.00013 0.00000 -0.00090 -0.00090 2.07858 R7 2.07784 0.00005 0.00000 -0.00013 -0.00013 2.07771 R8 4.00576 0.00037 0.00000 0.00108 0.00108 4.00684 R9 4.51954 0.00002 0.00000 -0.00195 -0.00195 4.51759 R10 4.53910 0.00008 0.00000 0.00246 0.00245 4.54156 R11 2.08225 0.00004 0.00000 -0.00008 -0.00008 2.08217 R12 2.64108 0.00047 0.00000 -0.00009 -0.00009 2.64099 R13 2.60971 0.00046 0.00000 0.00177 0.00177 2.61148 R14 2.08230 -0.00003 0.00000 -0.00012 -0.00012 2.08218 R15 2.61034 0.00001 0.00000 0.00085 0.00085 2.61119 R16 2.08058 -0.00018 0.00000 -0.00041 -0.00041 2.08017 R17 2.07630 0.00005 0.00000 0.00023 0.00023 2.07653 R18 2.08009 0.00002 0.00000 0.00001 0.00001 2.08010 R19 2.07680 -0.00007 0.00000 -0.00033 -0.00033 2.07647 A1 2.01211 0.00003 0.00000 -0.00015 -0.00016 2.01195 A2 2.09683 -0.00009 0.00000 -0.00279 -0.00279 2.09404 A3 1.58293 0.00005 0.00000 0.00273 0.00274 1.58566 A4 2.05397 -0.00002 0.00000 0.00299 0.00299 2.05697 A5 2.09372 0.00005 0.00000 0.00080 0.00080 2.09451 A6 1.57172 0.00002 0.00000 0.00190 0.00190 1.57362 A7 1.28372 -0.00002 0.00000 0.00311 0.00311 1.28683 A8 1.91925 -0.00003 0.00000 0.00056 0.00056 1.91981 A9 1.72281 0.00010 0.00000 -0.00011 -0.00011 1.72270 A10 2.09520 -0.00005 0.00000 -0.00083 -0.00083 2.09437 A11 2.09548 0.00000 0.00000 -0.00063 -0.00063 2.09486 A12 1.91834 0.00019 0.00000 -0.00013 -0.00013 1.91821 A13 2.01030 0.00008 0.00000 0.00188 0.00188 2.01218 A14 2.06559 0.00001 0.00000 0.00058 0.00058 2.06617 A15 2.08793 0.00005 0.00000 0.00031 0.00031 2.08824 A16 2.11581 -0.00006 0.00000 -0.00060 -0.00060 2.11521 A17 2.06552 0.00006 0.00000 0.00056 0.00056 2.06608 A18 2.11526 -0.00001 0.00000 0.00036 0.00036 2.11562 A19 2.08897 -0.00006 0.00000 -0.00103 -0.00103 2.08795 A20 1.73496 -0.00007 0.00000 -0.00139 -0.00139 1.73357 A21 1.77308 0.00006 0.00000 0.00172 0.00172 1.77479 A22 2.11458 0.00025 0.00000 0.00078 0.00077 2.11535 A23 2.09475 -0.00001 0.00000 0.00027 0.00027 2.09502 A24 2.00461 -0.00018 0.00000 -0.00222 -0.00222 2.00238 A25 1.73447 -0.00005 0.00000 -0.00153 -0.00153 1.73294 A26 1.54980 -0.00002 0.00000 0.00172 0.00172 1.55152 A27 1.77309 0.00003 0.00000 0.00024 0.00024 1.77333 A28 0.79572 0.00000 0.00000 0.00024 0.00024 0.79596 A29 2.20969 -0.00008 0.00000 -0.00166 -0.00167 2.20803 A30 1.26879 -0.00001 0.00000 0.00083 0.00083 1.26963 A31 1.53977 0.00005 0.00000 0.00141 0.00141 1.54117 A32 1.56570 -0.00009 0.00000 -0.00100 -0.00100 1.56470 A33 2.01391 -0.00001 0.00000 0.00139 0.00139 2.01530 A34 1.47867 0.00004 0.00000 0.00002 0.00002 1.47869 A35 2.11650 0.00004 0.00000 -0.00069 -0.00069 2.11582 A36 2.09486 -0.00003 0.00000 -0.00003 -0.00003 2.09483 A37 2.00232 0.00001 0.00000 0.00060 0.00060 2.00292 D1 2.69532 0.00007 0.00000 0.00153 0.00153 2.69685 D2 -0.00157 -0.00004 0.00000 0.00000 0.00000 -0.00157 D3 -1.80175 0.00001 0.00000 -0.00067 -0.00067 -1.80242 D4 -0.00634 0.00010 0.00000 0.00711 0.00711 0.00078 D5 -2.70322 -0.00002 0.00000 0.00558 0.00558 -2.69765 D6 1.77978 0.00003 0.00000 0.00491 0.00491 1.78469 D7 -1.78926 0.00007 0.00000 0.00395 0.00395 -1.78531 D8 1.79704 -0.00004 0.00000 0.00241 0.00241 1.79945 D9 -0.00315 0.00000 0.00000 0.00175 0.00175 -0.00140 D10 -1.33237 0.00007 0.00000 0.00357 0.00357 -1.32880 D11 2.25393 -0.00005 0.00000 0.00203 0.00203 2.25596 D12 0.45374 0.00000 0.00000 0.00137 0.00137 0.45511 D13 1.23897 -0.00007 0.00000 -0.00447 -0.00447 1.23450 D14 -0.91617 -0.00006 0.00000 -0.00484 -0.00484 -0.92101 D15 -3.03205 -0.00004 0.00000 -0.00457 -0.00457 -3.03663 D16 1.09599 -0.00003 0.00000 -0.00494 -0.00494 1.09105 D17 -0.90068 0.00001 0.00000 -0.00276 -0.00276 -0.90343 D18 -3.05582 0.00002 0.00000 -0.00313 -0.00313 -3.05894 D19 0.90667 0.00008 0.00000 -0.00096 -0.00096 0.90570 D20 -1.21415 0.00005 0.00000 -0.00046 -0.00046 -1.21460 D21 3.06176 0.00004 0.00000 -0.00146 -0.00146 3.06030 D22 -0.00146 0.00007 0.00000 0.00125 0.00125 -0.00021 D23 2.96421 0.00002 0.00000 0.00043 0.00043 2.96465 D24 -2.96427 0.00006 0.00000 -0.00063 -0.00063 -2.96489 D25 0.00140 0.00000 0.00000 -0.00144 -0.00144 -0.00004 D26 -1.92048 -0.00004 0.00000 0.00098 0.00098 -1.91950 D27 2.71793 0.00012 0.00000 -0.00160 -0.00160 2.71633 D28 -0.01241 -0.00001 0.00000 0.00224 0.00224 -0.01018 D29 1.04008 -0.00003 0.00000 0.00291 0.00290 1.04299 D30 -0.60470 0.00013 0.00000 0.00032 0.00032 -0.60437 D31 2.94815 0.00000 0.00000 0.00416 0.00416 2.95231 D32 -1.04423 0.00006 0.00000 0.00100 0.00100 -1.04323 D33 -0.98635 0.00004 0.00000 0.00234 0.00234 -0.98401 D34 -1.49065 0.00007 0.00000 0.00119 0.00119 -1.48947 D35 0.60203 0.00001 0.00000 0.00195 0.00195 0.60398 D36 -2.95203 0.00007 0.00000 0.00174 0.00174 -2.95029 D37 1.91912 0.00002 0.00000 0.00033 0.00033 1.91945 D38 1.97699 0.00000 0.00000 0.00168 0.00168 1.97867 D39 1.47269 0.00003 0.00000 0.00052 0.00052 1.47321 D40 -2.71781 -0.00003 0.00000 0.00128 0.00129 -2.71652 D41 0.01132 0.00003 0.00000 0.00107 0.00107 0.01239 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.008458 0.001800 NO RMS Displacement 0.001878 0.001200 NO Predicted change in Energy=-1.243973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409989 -0.241451 -0.051555 2 1 0 -0.577497 -0.581569 0.980665 3 1 0 0.639388 -0.242528 -0.382072 4 6 0 -1.325838 0.597242 -0.659982 5 1 0 -1.005325 1.262810 -1.474940 6 1 0 -2.222042 0.922864 -0.112585 7 1 0 -2.363288 -3.056676 0.214920 8 6 0 -2.004241 -2.371810 -0.569992 9 6 0 -2.929171 -1.524800 -1.186616 10 1 0 -3.981519 -1.575004 -0.863968 11 6 0 -0.646170 -2.219024 -0.775055 12 1 0 -0.249953 -1.887819 -1.747182 13 1 0 0.069908 -2.771421 -0.150903 14 6 0 -2.519059 -0.504393 -2.023219 15 1 0 -1.636499 -0.617618 -2.671220 16 1 0 -3.237966 0.258006 -2.353857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099644 0.000000 3 H 1.100198 1.858174 0.000000 4 C 1.382885 2.154375 2.155125 0.000000 5 H 2.154820 3.100768 2.483039 1.099938 0.000000 6 H 2.154736 2.482547 3.101377 1.099479 1.857948 7 H 3.436841 3.146676 4.158352 3.897804 4.832975 8 C 2.710876 2.764977 3.399696 3.046901 3.876497 9 C 3.046576 3.334241 3.876355 2.711288 3.399277 10 H 3.897974 3.997117 4.833270 3.436990 4.157427 11 C 2.118969 2.401776 2.390321 2.899405 3.569594 12 H 2.368816 3.042158 2.315477 2.918058 3.251333 13 H 2.576998 2.548535 2.602508 3.681734 4.379980 14 C 2.899099 3.577560 3.568995 2.120328 2.390608 15 H 2.916929 3.802506 3.249700 2.370121 2.316350 16 H 3.680693 4.347644 4.378623 2.576921 2.601309 6 7 8 9 10 6 H 0.000000 7 H 3.995491 0.000000 8 C 3.333397 1.101836 0.000000 9 C 2.764893 2.152016 1.397550 0.000000 10 H 3.146375 2.445000 2.151964 1.101843 0.000000 11 C 3.576828 2.151791 1.381937 2.421450 3.398120 12 H 3.802759 3.111632 2.167383 2.761199 3.847402 13 H 4.347671 2.477022 2.153466 3.408994 4.284149 14 C 2.403290 3.398187 2.421601 1.381783 2.151478 15 H 3.043445 3.847991 2.761809 2.167494 3.111570 16 H 2.549006 4.283783 3.408839 2.153184 2.476402 11 12 13 14 15 11 C 0.000000 12 H 1.100780 0.000000 13 H 1.098852 1.852342 0.000000 14 C 2.829414 2.671872 3.917618 0.000000 15 H 2.672208 2.095177 3.728632 1.100744 0.000000 16 H 3.917358 3.728383 4.997246 1.098818 1.852601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.455950 0.691240 -0.251288 2 1 0 1.301516 1.241612 -1.190680 3 1 0 2.000290 1.240785 0.531100 4 6 0 1.456190 -0.691644 -0.252633 5 1 0 2.000032 -1.242253 0.528987 6 1 0 1.300568 -1.240935 -1.192269 7 1 0 -1.842312 1.222454 -1.058229 8 6 0 -1.254678 0.698898 -0.287114 9 6 0 -1.254876 -0.698652 -0.286581 10 1 0 -1.842854 -1.222545 -1.057215 11 6 0 -0.383611 1.414804 0.511929 12 1 0 -0.090397 1.047715 1.507412 13 1 0 -0.272289 2.498828 0.370594 14 6 0 -0.384299 -1.414610 0.512684 15 1 0 -0.090262 -1.047462 1.507864 16 1 0 -0.272351 -2.498417 0.370453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3748493 3.8586400 2.4539024 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9988740273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.623042 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.438D-01 DiagD=T ESCF= 19.905620 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.996054 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.606D-02 DiagD=F ESCF= -0.971508 Diff=-0.697D+01 RMSDP= 0.720D-02. It= 5 PL= 0.492D-02 DiagD=F ESCF= 3.114489 Diff= 0.409D+01 RMSDP= 0.337D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050053 Diff=-0.644D-01 RMSDP= 0.175D-02. It= 7 PL= 0.494D-03 DiagD=F ESCF= 3.036621 Diff=-0.134D-01 RMSDP= 0.550D-03. It= 8 PL= 0.163D-03 DiagD=F ESCF= 3.038949 Diff= 0.233D-02 RMSDP= 0.371D-03. It= 9 PL= 0.108D-03 DiagD=F ESCF= 3.038308 Diff=-0.642D-03 RMSDP= 0.662D-03. It= 10 PL= 0.674D-04 DiagD=F ESCF= 3.036916 Diff=-0.139D-02 RMSDP= 0.130D-03. It= 11 PL= 0.295D-04 DiagD=F ESCF= 3.037585 Diff= 0.668D-03 RMSDP= 0.715D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.037560 Diff=-0.246D-04 RMSDP= 0.118D-03. It= 13 PL= 0.156D-04 DiagD=F ESCF= 3.037514 Diff=-0.459D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.584D-05 DiagD=F ESCF= 3.037533 Diff= 0.192D-04 RMSDP= 0.159D-04. It= 15 PL= 0.615D-05 DiagD=F ESCF= 3.037534 Diff= 0.767D-06 RMSDP= 0.602D-04. It= 16 PL= 0.286D-05 DiagD=F ESCF= 3.037522 Diff=-0.125D-04 RMSDP= 0.325D-05. It= 17 PL= 0.550D-05 DiagD=F ESCF= 3.037531 Diff= 0.939D-05 RMSDP= 0.535D-05. It= 18 PL= 0.193D-05 DiagD=F ESCF= 3.037531 Diff=-0.125D-06 RMSDP= 0.649D-05. It= 19 PL= 0.888D-06 DiagD=F ESCF= 3.037531 Diff=-0.147D-06 RMSDP= 0.218D-05. It= 20 PL= 0.548D-06 DiagD=F ESCF= 3.037531 Diff= 0.319D-07 RMSDP= 0.140D-05. 3-point extrapolation. It= 21 PL= 0.368D-06 DiagD=F ESCF= 3.037531 Diff=-0.924D-08 RMSDP= 0.305D-05. It= 22 PL= 0.144D-05 DiagD=F ESCF= 3.037531 Diff=-0.732D-08 RMSDP= 0.152D-05. It= 23 PL= 0.546D-06 DiagD=F ESCF= 3.037531 Diff= 0.141D-07 RMSDP= 0.133D-05. It= 24 PL= 0.349D-06 DiagD=F ESCF= 3.037531 Diff=-0.811D-08 RMSDP= 0.295D-05. It= 25 PL= 0.273D-06 DiagD=F ESCF= 3.037531 Diff=-0.258D-07 RMSDP= 0.356D-06. It= 26 PL= 0.124D-06 DiagD=F ESCF= 3.037531 Diff= 0.161D-07 RMSDP= 0.149D-06. It= 27 PL= 0.462D-07 DiagD=F ESCF= 3.037531 Diff=-0.991D-10 RMSDP= 0.168D-06. It= 28 PL= 0.293D-07 DiagD=F ESCF= 3.037531 Diff=-0.104D-09 RMSDP= 0.605D-07. Energy= 0.111629382203 NIter= 29. Dipole moment= 0.214078 0.000046 0.050141 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014270 0.000194923 0.000124293 2 1 0.000017574 -0.000030302 0.000003215 3 1 -0.000004557 0.000012500 -0.000016711 4 6 0.000151804 -0.000188011 0.000029204 5 1 0.000049293 0.000116200 -0.000117436 6 1 -0.000065526 0.000003849 0.000034287 7 1 0.000008301 0.000008494 0.000002278 8 6 0.000153363 -0.000008331 -0.000017497 9 6 -0.000058948 0.000020665 -0.000029889 10 1 -0.000005087 0.000006966 0.000024893 11 6 -0.000242493 -0.000114971 -0.000166393 12 1 0.000033537 0.000037702 0.000011675 13 1 -0.000038641 0.000034798 0.000054509 14 6 0.000024002 -0.000135640 0.000054618 15 1 0.000020251 0.000057397 0.000026968 16 1 -0.000028604 -0.000016238 -0.000018012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242493 RMS 0.000081033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160369 RMS 0.000037826 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.10248 -0.00037 0.00768 0.00884 0.01090 Eigenvalues --- 0.01275 0.01416 0.01595 0.01718 0.01916 Eigenvalues --- 0.02047 0.02333 0.03186 0.03590 0.04013 Eigenvalues --- 0.04497 0.04854 0.04977 0.05652 0.06001 Eigenvalues --- 0.06398 0.07135 0.07661 0.08265 0.08939 Eigenvalues --- 0.10330 0.10781 0.13376 0.30636 0.32608 Eigenvalues --- 0.33384 0.35705 0.37176 0.38757 0.39131 Eigenvalues --- 0.40158 0.40474 0.41684 0.44575 0.53548 Eigenvalues --- 0.64110 0.768711000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00012 0.00183 -0.13064 0.56391 0.06041 R6 R7 R8 R9 R10 1 -0.00915 -0.00318 0.46587 0.08816 0.10096 R11 R12 R13 R14 R15 1 0.00633 0.08110 -0.08888 0.00762 -0.08617 R16 R17 R18 R19 A1 1 -0.03970 0.00708 -0.00326 0.00587 -0.01723 A2 A3 A4 A5 A6 1 0.01735 0.01982 -0.01155 0.05407 0.02300 A7 A8 A9 A10 A11 1 -0.00443 -0.16573 -0.08799 0.07492 0.05396 A12 A13 A14 A15 A16 1 0.12926 -0.04820 -0.03010 0.00893 0.01889 A17 A18 A19 A20 A21 1 -0.04535 0.02291 0.02229 0.05359 -0.04961 A22 A23 A24 A25 A26 1 0.13757 -0.01706 -0.03315 -0.03018 -0.10585 A27 A28 A29 A30 A31 1 0.04279 -0.03290 -0.04141 -0.07254 0.02386 A32 A33 A34 A35 A36 1 -0.00679 -0.11633 0.04666 -0.01241 0.03294 A37 D1 D2 D3 D4 1 0.01465 0.16851 -0.02639 0.07317 0.03475 D5 D6 D7 D8 D9 1 -0.16015 -0.06059 0.09001 -0.10488 -0.00533 D10 D11 D12 D13 D14 1 0.08804 -0.10686 -0.00730 0.00876 0.02453 D15 D16 D17 D18 D19 1 -0.00787 0.00790 0.02239 0.03817 -0.02225 D20 D21 D22 D23 D24 1 0.01176 0.01661 0.01948 0.02062 0.03342 D25 D26 D27 D28 D29 1 0.03456 0.04207 0.24875 0.01128 0.02409 D30 D31 D32 D33 D34 1 0.23077 -0.00671 0.01841 0.00706 0.02202 D35 D36 D37 D38 D39 1 -0.12870 -0.02571 0.01284 0.00149 0.01645 D40 D41 1 -0.13427 -0.03128 RFO step: Lambda0=2.985022819D-07 Lambda=-3.69307104D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.016 Iteration 1 RMS(Cart)= 0.03314376 RMS(Int)= 0.00081268 Iteration 2 RMS(Cart)= 0.00082398 RMS(Int)= 0.00029539 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00029539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07803 0.00001 0.00000 0.00067 0.00067 2.07870 R2 2.07907 0.00000 0.00000 0.00046 0.00046 2.07953 R3 2.61327 -0.00010 0.00000 0.00155 0.00140 2.61467 R4 4.00427 0.00010 0.00000 -0.02165 -0.02176 3.98251 R5 4.47641 -0.00001 0.00000 -0.00310 -0.00315 4.47326 R6 2.07858 0.00013 0.00000 0.00198 0.00218 2.08076 R7 2.07771 0.00007 0.00000 0.00089 0.00110 2.07882 R8 4.00684 0.00002 0.00000 0.00877 0.00804 4.01488 R9 4.51759 0.00004 0.00000 0.01566 0.01575 4.53335 R10 4.54156 0.00001 0.00000 -0.02898 -0.02869 4.51287 R11 2.08217 -0.00001 0.00000 -0.00046 -0.00046 2.08171 R12 2.64099 -0.00004 0.00000 -0.00163 -0.00147 2.63952 R13 2.61148 -0.00016 0.00000 0.00222 0.00243 2.61392 R14 2.08218 0.00001 0.00000 -0.00018 -0.00018 2.08200 R15 2.61119 -0.00004 0.00000 0.00286 0.00282 2.61401 R16 2.08017 0.00001 0.00000 0.00231 0.00258 2.08275 R17 2.07653 -0.00001 0.00000 0.00049 0.00049 2.07702 R18 2.08010 -0.00001 0.00000 0.00022 0.00022 2.08033 R19 2.07647 0.00001 0.00000 0.00073 0.00073 2.07719 A1 2.01195 -0.00001 0.00000 -0.00317 -0.00331 2.00865 A2 2.09404 0.00004 0.00000 -0.00158 -0.00153 2.09251 A3 1.58566 0.00001 0.00000 0.02174 0.02227 1.60793 A4 2.05697 0.00001 0.00000 0.02935 0.02905 2.08602 A5 2.09451 -0.00001 0.00000 -0.00104 -0.00094 2.09358 A6 1.57362 0.00004 0.00000 0.00611 0.00629 1.57991 A7 1.28683 0.00001 0.00000 0.02949 0.02998 1.31681 A8 1.91981 -0.00009 0.00000 -0.01353 -0.01443 1.90538 A9 1.72270 -0.00006 0.00000 -0.03963 -0.04007 1.68263 A10 2.09437 0.00003 0.00000 0.00063 0.00069 2.09506 A11 2.09486 -0.00002 0.00000 0.00418 0.00433 2.09919 A12 1.91821 0.00003 0.00000 0.00833 0.00716 1.92537 A13 2.01218 0.00000 0.00000 -0.00182 -0.00194 2.01024 A14 2.06617 0.00001 0.00000 0.00384 0.00384 2.07001 A15 2.08824 0.00000 0.00000 -0.00016 -0.00014 2.08810 A16 2.11521 -0.00001 0.00000 -0.00447 -0.00455 2.11065 A17 2.06608 0.00002 0.00000 0.00231 0.00244 2.06852 A18 2.11562 -0.00006 0.00000 -0.00612 -0.00645 2.10918 A19 2.08795 0.00003 0.00000 0.00437 0.00454 2.09249 A20 1.73357 0.00007 0.00000 -0.00086 -0.00151 1.73205 A21 1.77479 -0.00006 0.00000 -0.00495 -0.00453 1.77026 A22 2.11535 0.00008 0.00000 0.00203 0.00239 2.11774 A23 2.09502 -0.00004 0.00000 -0.00042 -0.00039 2.09463 A24 2.00238 -0.00002 0.00000 -0.00239 -0.00266 1.99972 A25 1.73294 0.00004 0.00000 0.00950 0.00939 1.74233 A26 1.55152 -0.00003 0.00000 -0.01110 -0.01095 1.54057 A27 1.77333 0.00001 0.00000 0.01190 0.01183 1.78516 A28 0.79596 0.00003 0.00000 0.00140 0.00135 0.79731 A29 2.20803 0.00007 0.00000 0.00501 0.00408 2.21211 A30 1.26963 -0.00004 0.00000 -0.03007 -0.02963 1.23999 A31 1.54117 -0.00001 0.00000 0.03119 0.03126 1.57244 A32 1.56470 0.00002 0.00000 0.03125 0.03168 1.59638 A33 2.01530 -0.00002 0.00000 -0.01339 -0.01411 2.00120 A34 1.47869 0.00000 0.00000 -0.00954 -0.00935 1.46934 A35 2.11582 0.00003 0.00000 0.00048 0.00037 2.11618 A36 2.09483 -0.00003 0.00000 -0.00194 -0.00188 2.09296 A37 2.00292 0.00000 0.00000 -0.00287 -0.00288 2.00004 D1 2.69685 0.00002 0.00000 0.04627 0.04652 2.74337 D2 -0.00157 0.00001 0.00000 0.03906 0.03902 0.03744 D3 -1.80242 0.00003 0.00000 0.05689 0.05689 -1.74553 D4 0.00078 -0.00001 0.00000 0.06181 0.06181 0.06258 D5 -2.69765 -0.00003 0.00000 0.05460 0.05430 -2.64335 D6 1.78469 -0.00001 0.00000 0.07244 0.07217 1.85686 D7 -1.78531 0.00000 0.00000 0.06372 0.06401 -1.72130 D8 1.79945 -0.00001 0.00000 0.05651 0.05650 1.85595 D9 -0.00140 0.00000 0.00000 0.07435 0.07437 0.07298 D10 -1.32880 0.00000 0.00000 0.04985 0.04969 -1.27911 D11 2.25596 -0.00001 0.00000 0.04264 0.04219 2.29814 D12 0.45511 0.00001 0.00000 0.06048 0.06006 0.51517 D13 1.23450 0.00000 0.00000 -0.06421 -0.06429 1.17022 D14 -0.92101 0.00004 0.00000 -0.06180 -0.06184 -0.98285 D15 -3.03663 -0.00001 0.00000 -0.06705 -0.06698 -3.10361 D16 1.09105 0.00003 0.00000 -0.06464 -0.06453 1.02652 D17 -0.90343 -0.00003 0.00000 -0.06869 -0.06866 -0.97209 D18 -3.05894 0.00001 0.00000 -0.06629 -0.06621 -3.12515 D19 0.90570 0.00001 0.00000 -0.05867 -0.05896 0.84674 D20 -1.21460 -0.00002 0.00000 -0.05790 -0.05803 -1.27264 D21 3.06030 -0.00001 0.00000 -0.05344 -0.05349 3.00681 D22 -0.00021 0.00000 0.00000 0.00052 0.00054 0.00033 D23 2.96465 0.00001 0.00000 0.00464 0.00454 2.96919 D24 -2.96489 0.00000 0.00000 0.00568 0.00594 -2.95896 D25 -0.00004 0.00001 0.00000 0.00979 0.00993 0.00989 D26 -1.91950 0.00002 0.00000 0.02065 0.02047 -1.89902 D27 2.71633 0.00003 0.00000 0.01115 0.01134 2.72767 D28 -0.01018 -0.00002 0.00000 0.01390 0.01382 0.00364 D29 1.04299 0.00002 0.00000 0.01582 0.01542 1.05840 D30 -0.60437 0.00002 0.00000 0.00633 0.00628 -0.59809 D31 2.95231 -0.00002 0.00000 0.00907 0.00876 2.96107 D32 -1.04323 0.00000 0.00000 0.01011 0.01015 -1.03308 D33 -0.98401 -0.00002 0.00000 0.04124 0.04134 -0.94266 D34 -1.48947 -0.00001 0.00000 -0.00268 -0.00222 -1.49168 D35 0.60398 -0.00001 0.00000 0.00292 0.00303 0.60702 D36 -2.95029 -0.00003 0.00000 -0.00998 -0.00985 -2.96014 D37 1.91945 0.00000 0.00000 0.01405 0.01397 1.93342 D38 1.97867 -0.00001 0.00000 0.04518 0.04516 2.02383 D39 1.47321 -0.00001 0.00000 0.00126 0.00160 1.47481 D40 -2.71652 -0.00001 0.00000 0.00686 0.00685 -2.70967 D41 0.01239 -0.00002 0.00000 -0.00604 -0.00603 0.00636 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.148389 0.001800 NO RMS Displacement 0.033254 0.001200 NO Predicted change in Energy=-2.500444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421462 -0.251795 -0.027237 2 1 0 -0.637895 -0.586055 0.998154 3 1 0 0.643723 -0.253685 -0.303548 4 6 0 -1.302176 0.594806 -0.676875 5 1 0 -0.949780 1.223343 -1.509438 6 1 0 -2.200472 0.963435 -0.159848 7 1 0 -2.339137 -3.067787 0.211127 8 6 0 -1.998400 -2.374303 -0.574037 9 6 0 -2.935932 -1.530032 -1.173380 10 1 0 -3.984312 -1.586944 -0.839450 11 6 0 -0.643641 -2.202243 -0.793887 12 1 0 -0.260785 -1.850378 -1.765657 13 1 0 0.086461 -2.758415 -0.189182 14 6 0 -2.534298 -0.506194 -2.012364 15 1 0 -1.660733 -0.618512 -2.672794 16 1 0 -3.260424 0.251569 -2.339145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100000 0.000000 3 H 1.100441 1.856729 0.000000 4 C 1.383626 2.154397 2.155420 0.000000 5 H 2.156866 3.107927 2.484961 1.101092 0.000000 6 H 2.158529 2.486672 3.097011 1.100063 1.858272 7 H 3.415275 3.110086 4.132979 3.908762 4.827468 8 C 2.700141 2.742369 3.398677 3.051379 3.862336 9 C 3.044682 3.299640 3.898666 2.725914 3.411569 10 H 3.890529 3.946781 4.845976 3.461259 4.189867 11 C 2.107454 2.413195 2.386340 2.875907 3.512887 12 H 2.367148 3.062577 2.346344 2.872084 3.160399 13 H 2.562685 2.579458 2.568521 3.662001 4.321026 14 C 2.910245 3.558924 3.617130 2.124583 2.398943 15 H 2.944359 3.810920 3.325198 2.363132 2.291567 16 H 3.695673 4.326296 4.431850 2.591464 2.640423 6 7 8 9 10 6 H 0.000000 7 H 4.050631 0.000000 8 C 3.369404 1.101591 0.000000 9 C 2.790255 2.153536 1.396772 0.000000 10 H 3.185652 2.450145 2.152726 1.101749 0.000000 11 C 3.584306 2.152655 1.383224 2.418776 3.397169 12 H 3.776050 3.115976 2.171120 2.758591 3.846026 13 H 4.368420 2.477798 2.154600 3.407702 4.285603 14 C 2.388109 3.397610 2.417810 1.383274 2.155525 15 H 3.018074 3.843980 2.757101 2.169157 3.114166 16 H 2.525784 4.286115 3.406394 2.153695 2.480570 11 12 13 14 15 11 C 0.000000 12 H 1.102145 0.000000 13 H 1.099111 1.852130 0.000000 14 C 2.817064 2.652651 3.907028 0.000000 15 H 2.659506 2.073704 3.714863 1.100863 0.000000 16 H 3.905966 3.707412 4.988385 1.099204 1.851317 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.488660 0.603817 -0.278530 2 1 0 1.340807 1.126568 -1.235018 3 1 0 2.091286 1.149488 0.463128 4 6 0 1.416641 -0.777048 -0.229077 5 1 0 1.913203 -1.326034 0.586057 6 1 0 1.247084 -1.356828 -1.148449 7 1 0 -1.754069 1.361302 -1.036839 8 6 0 -1.205550 0.782682 -0.276688 9 6 0 -1.303319 -0.610508 -0.297579 10 1 0 -1.925874 -1.082523 -1.074417 11 6 0 -0.278917 1.418384 0.529875 12 1 0 -0.001259 1.010479 1.515392 13 1 0 -0.095564 2.495766 0.412933 14 6 0 -0.483210 -1.391072 0.497145 15 1 0 -0.171508 -1.056154 1.498429 16 1 0 -0.449936 -2.479592 0.347918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3920509 3.8528918 2.4590053 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0382534617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.905075 Diff= 0.457D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.453603 Diff=-0.545D+01 RMSDP= 0.603D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.079127 Diff=-0.374D+00 RMSDP= 0.264D-02. It= 4 PL= 0.146D-02 DiagD=F ESCF= 3.028202 Diff=-0.509D-01 RMSDP= 0.312D-03. It= 5 PL= 0.600D-03 DiagD=F ESCF= 3.041133 Diff= 0.129D-01 RMSDP= 0.151D-03. It= 6 PL= 0.269D-03 DiagD=F ESCF= 3.040981 Diff=-0.152D-03 RMSDP= 0.143D-03. It= 7 PL= 0.534D-04 DiagD=F ESCF= 3.040890 Diff=-0.914D-04 RMSDP= 0.245D-04. It= 8 PL= 0.282D-04 DiagD=F ESCF= 3.040923 Diff= 0.339D-04 RMSDP= 0.181D-04. 3-point extrapolation. It= 9 PL= 0.159D-04 DiagD=F ESCF= 3.040922 Diff=-0.164D-05 RMSDP= 0.314D-04. It= 10 PL= 0.503D-04 DiagD=F ESCF= 3.040920 Diff=-0.216D-05 RMSDP= 0.241D-04. It= 11 PL= 0.207D-04 DiagD=F ESCF= 3.040923 Diff= 0.377D-05 RMSDP= 0.179D-04. It= 12 PL= 0.124D-04 DiagD=F ESCF= 3.040922 Diff=-0.160D-05 RMSDP= 0.338D-04. It= 13 PL= 0.221D-05 DiagD=F ESCF= 3.040918 Diff=-0.372D-05 RMSDP= 0.525D-05. 4-point extrapolation. It= 14 PL= 0.168D-05 DiagD=F ESCF= 3.040920 Diff= 0.180D-05 RMSDP= 0.400D-05. It= 15 PL= 0.374D-05 DiagD=F ESCF= 3.040920 Diff=-0.264D-06 RMSDP= 0.166D-04. It= 16 PL= 0.107D-05 DiagD=F ESCF= 3.040919 Diff=-0.855D-06 RMSDP= 0.272D-05. It= 17 PL= 0.916D-06 DiagD=F ESCF= 3.040920 Diff= 0.981D-06 RMSDP= 0.204D-05. 3-point extrapolation. It= 18 PL= 0.702D-06 DiagD=F ESCF= 3.040920 Diff=-0.207D-07 RMSDP= 0.542D-05. It= 19 PL= 0.291D-05 DiagD=F ESCF= 3.040920 Diff=-0.861D-08 RMSDP= 0.235D-05. It= 20 PL= 0.822D-06 DiagD=F ESCF= 3.040920 Diff= 0.173D-07 RMSDP= 0.177D-05. It= 21 PL= 0.625D-06 DiagD=F ESCF= 3.040920 Diff=-0.156D-07 RMSDP= 0.535D-05. It= 22 PL= 0.172D-06 DiagD=F ESCF= 3.040920 Diff=-0.813D-07 RMSDP= 0.541D-07. Energy= 0.111753931854 NIter= 23. Dipole moment= 0.217260 -0.007481 0.049088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048166 -0.000801893 -0.000397369 2 1 0.000070722 0.000192925 -0.000044766 3 1 -0.000129766 -0.000492741 -0.000483094 4 6 -0.002011093 0.000377209 -0.001393240 5 1 0.000203222 0.000024439 0.000993025 6 1 0.000455920 -0.000273047 0.000188504 7 1 -0.000090669 -0.000212126 -0.000238161 8 6 -0.000044336 0.000313597 0.000154428 9 6 0.000914363 0.000410380 -0.000339538 10 1 0.000136308 0.000190307 -0.000193585 11 6 0.001348234 0.001038966 0.000619403 12 1 -0.000385867 -0.000650504 0.000589371 13 1 -0.000208947 -0.000145068 0.000025798 14 6 -0.000364867 0.000049583 0.000139084 15 1 -0.000218840 -0.000203916 -0.000130385 16 1 0.000373782 0.000181891 0.000510525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011093 RMS 0.000563119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000879271 RMS 0.000314648 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.10107 0.00216 0.00733 0.00901 0.01101 Eigenvalues --- 0.01230 0.01391 0.01604 0.01688 0.02012 Eigenvalues --- 0.02081 0.02339 0.03207 0.03606 0.04051 Eigenvalues --- 0.04486 0.04922 0.04980 0.05696 0.05997 Eigenvalues --- 0.06428 0.07187 0.07802 0.08153 0.09006 Eigenvalues --- 0.10341 0.10810 0.13394 0.30853 0.32703 Eigenvalues --- 0.33355 0.35705 0.37179 0.38781 0.39137 Eigenvalues --- 0.40162 0.40480 0.41690 0.44654 0.53962 Eigenvalues --- 0.64101 0.768101000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00073 0.00162 -0.13054 0.57596 0.06700 R6 R7 R8 R9 R10 1 -0.00886 -0.00367 0.45702 0.09598 0.10825 R11 R12 R13 R14 R15 1 0.00638 0.08093 -0.08948 0.00822 -0.08775 R16 R17 R18 R19 A1 1 -0.04248 0.00654 -0.00331 0.00661 -0.01467 A2 A3 A4 A5 A6 1 0.02114 0.01085 -0.01874 0.05518 0.01372 A7 A8 A9 A10 A11 1 -0.02037 -0.16011 -0.07943 0.07020 0.05152 A12 A13 A14 A15 A16 1 0.12694 -0.04936 -0.03174 0.00970 0.02076 A17 A18 A19 A20 A21 1 -0.04656 0.02381 0.02076 0.04998 -0.04714 A22 A23 A24 A25 A26 1 0.13551 -0.01588 -0.03080 -0.02597 -0.10220 A27 A28 A29 A30 A31 1 0.03187 -0.03474 -0.03716 -0.07300 0.01588 A32 A33 A34 A35 A36 1 -0.00246 -0.11583 0.03770 -0.00632 0.03025 A37 D1 D2 D3 D4 1 0.01348 0.15006 -0.02787 0.06218 0.00257 D5 D6 D7 D8 D9 1 -0.17535 -0.08531 0.06535 -0.11257 -0.02252 D10 D11 D12 D13 D14 1 0.07206 -0.10586 -0.01582 0.02184 0.03686 D15 D16 D17 D18 D19 1 0.00807 0.02309 0.03688 0.05190 -0.02195 D20 D21 D22 D23 D24 1 0.00517 0.01228 0.01430 0.00310 0.02143 D25 D26 D27 D28 D29 1 0.01023 0.04165 0.25303 0.01192 0.03020 D30 D31 D32 D33 D34 1 0.24158 0.00046 0.02866 0.01704 0.03640 D35 D36 D37 D38 D39 1 -0.11037 -0.00469 0.01072 -0.00090 0.01845 D40 D41 1 -0.12831 -0.02264 RFO step: Lambda0=2.610080638D-05 Lambda=-2.56121061D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02929876 RMS(Int)= 0.00062732 Iteration 2 RMS(Cart)= 0.00063153 RMS(Int)= 0.00022729 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00022729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07870 -0.00011 0.00000 -0.00070 -0.00070 2.07800 R2 2.07953 0.00000 0.00000 -0.00043 -0.00043 2.07911 R3 2.61467 0.00066 0.00000 -0.00121 -0.00133 2.61335 R4 3.98251 -0.00088 0.00000 0.02180 0.02170 4.00422 R5 4.47326 -0.00011 0.00000 0.00335 0.00332 4.47658 R6 2.08076 -0.00052 0.00000 -0.00189 -0.00175 2.07901 R7 2.07882 -0.00043 0.00000 -0.00107 -0.00091 2.07791 R8 4.01488 -0.00084 0.00000 -0.00803 -0.00858 4.00630 R9 4.53335 -0.00009 0.00000 -0.01266 -0.01258 4.52077 R10 4.51287 0.00003 0.00000 0.02445 0.02467 4.53754 R11 2.08171 -0.00001 0.00000 0.00045 0.00045 2.08215 R12 2.63952 0.00022 0.00000 0.00120 0.00131 2.64083 R13 2.61392 0.00003 0.00000 -0.00280 -0.00265 2.61127 R14 2.08200 -0.00020 0.00000 0.00017 0.00017 2.08217 R15 2.61401 -0.00077 0.00000 -0.00278 -0.00281 2.61120 R16 2.08275 -0.00064 0.00000 -0.00284 -0.00263 2.08012 R17 2.07702 -0.00005 0.00000 -0.00047 -0.00047 2.07655 R18 2.08033 -0.00007 0.00000 -0.00023 -0.00023 2.08010 R19 2.07719 -0.00027 0.00000 -0.00065 -0.00065 2.07654 A1 2.00865 0.00011 0.00000 0.00334 0.00320 2.01185 A2 2.09251 -0.00030 0.00000 0.00177 0.00181 2.09432 A3 1.60793 -0.00015 0.00000 -0.02081 -0.02039 1.58754 A4 2.08602 -0.00027 0.00000 -0.02625 -0.02649 2.05953 A5 2.09358 0.00015 0.00000 0.00094 0.00102 2.09459 A6 1.57991 -0.00053 0.00000 -0.00732 -0.00718 1.57273 A7 1.31681 -0.00033 0.00000 -0.02857 -0.02820 1.28861 A8 1.90538 0.00075 0.00000 0.01359 0.01291 1.91829 A9 1.68263 0.00071 0.00000 0.03602 0.03568 1.71831 A10 2.09506 -0.00024 0.00000 -0.00094 -0.00091 2.09414 A11 2.09919 -0.00039 0.00000 -0.00466 -0.00453 2.09465 A12 1.92537 -0.00037 0.00000 -0.00514 -0.00603 1.91935 A13 2.01024 0.00043 0.00000 0.00201 0.00191 2.01215 A14 2.07001 -0.00013 0.00000 -0.00368 -0.00368 2.06633 A15 2.08810 0.00008 0.00000 0.00011 0.00012 2.08823 A16 2.11065 0.00006 0.00000 0.00442 0.00437 2.11502 A17 2.06852 -0.00011 0.00000 -0.00235 -0.00227 2.06625 A18 2.10918 0.00067 0.00000 0.00632 0.00608 2.11526 A19 2.09249 -0.00058 0.00000 -0.00451 -0.00438 2.08811 A20 1.73205 -0.00060 0.00000 0.00166 0.00114 1.73320 A21 1.77026 0.00045 0.00000 0.00342 0.00375 1.77401 A22 2.11774 -0.00044 0.00000 -0.00185 -0.00158 2.11616 A23 2.09463 0.00014 0.00000 -0.00020 -0.00018 2.09445 A24 1.99972 0.00016 0.00000 0.00307 0.00287 2.00260 A25 1.74233 -0.00027 0.00000 -0.00736 -0.00744 1.73489 A26 1.54057 0.00024 0.00000 0.00942 0.00953 1.55010 A27 1.78516 -0.00026 0.00000 -0.01127 -0.01133 1.77383 A28 0.79731 -0.00007 0.00000 -0.00112 -0.00115 0.79617 A29 2.21211 -0.00041 0.00000 -0.00214 -0.00284 2.20927 A30 1.23999 0.00021 0.00000 0.02525 0.02555 1.26555 A31 1.57244 -0.00006 0.00000 -0.02790 -0.02784 1.54460 A32 1.59638 -0.00025 0.00000 -0.02727 -0.02692 1.56946 A33 2.00120 0.00016 0.00000 0.01290 0.01237 2.01357 A34 1.46934 -0.00013 0.00000 0.00680 0.00693 1.47627 A35 2.11618 -0.00011 0.00000 0.00000 -0.00009 2.11609 A36 2.09296 0.00021 0.00000 0.00135 0.00140 2.09436 A37 2.00004 0.00002 0.00000 0.00265 0.00264 2.00268 D1 2.74337 -0.00044 0.00000 -0.04151 -0.04131 2.70207 D2 0.03744 0.00001 0.00000 -0.03259 -0.03262 0.00482 D3 -1.74553 -0.00020 0.00000 -0.04865 -0.04867 -1.79420 D4 0.06258 -0.00036 0.00000 -0.05722 -0.05721 0.00537 D5 -2.64335 0.00008 0.00000 -0.04830 -0.04853 -2.69187 D6 1.85686 -0.00013 0.00000 -0.06436 -0.06457 1.79229 D7 -1.72130 -0.00027 0.00000 -0.05755 -0.05732 -1.77862 D8 1.85595 0.00017 0.00000 -0.04863 -0.04863 1.80732 D9 0.07298 -0.00003 0.00000 -0.06470 -0.06467 0.00830 D10 -1.27911 -0.00038 0.00000 -0.04459 -0.04470 -1.32381 D11 2.29814 0.00006 0.00000 -0.03567 -0.03602 2.26213 D12 0.51517 -0.00015 0.00000 -0.05174 -0.05206 0.46311 D13 1.17022 0.00011 0.00000 0.05697 0.05688 1.22709 D14 -0.98285 0.00002 0.00000 0.05548 0.05543 -0.92742 D15 -3.10361 0.00019 0.00000 0.05940 0.05946 -3.04414 D16 1.02652 0.00010 0.00000 0.05792 0.05802 1.08453 D17 -0.97209 0.00031 0.00000 0.06049 0.06050 -0.91159 D18 -3.12515 0.00022 0.00000 0.05900 0.05905 -3.06610 D19 0.84674 -0.00019 0.00000 0.05092 0.05068 0.89742 D20 -1.27264 -0.00010 0.00000 0.04969 0.04957 -1.22306 D21 3.00681 -0.00015 0.00000 0.04561 0.04556 3.05237 D22 0.00033 0.00004 0.00000 0.00067 0.00069 0.00102 D23 2.96919 -0.00010 0.00000 -0.00336 -0.00343 2.96576 D24 -2.95896 0.00001 0.00000 -0.00468 -0.00446 -2.96342 D25 0.00989 -0.00014 0.00000 -0.00871 -0.00858 0.00132 D26 -1.89902 -0.00024 0.00000 -0.01939 -0.01952 -1.91854 D27 2.72767 -0.00038 0.00000 -0.01063 -0.01048 2.71719 D28 0.00364 -0.00004 0.00000 -0.01421 -0.01427 -0.01063 D29 1.05840 -0.00022 0.00000 -0.01437 -0.01469 1.04371 D30 -0.59809 -0.00036 0.00000 -0.00561 -0.00564 -0.60374 D31 2.96107 -0.00002 0.00000 -0.00920 -0.00944 2.95162 D32 -1.03308 -0.00003 0.00000 -0.00893 -0.00891 -1.04198 D33 -0.94266 0.00010 0.00000 -0.03590 -0.03582 -0.97848 D34 -1.49168 0.00009 0.00000 0.00138 0.00174 -1.48994 D35 0.60702 0.00007 0.00000 -0.00230 -0.00221 0.60481 D36 -2.96014 0.00038 0.00000 0.00928 0.00937 -2.95077 D37 1.93342 -0.00014 0.00000 -0.01279 -0.01285 1.92057 D38 2.02383 0.00000 0.00000 -0.03975 -0.03976 1.98407 D39 1.47481 -0.00002 0.00000 -0.00248 -0.00220 1.47261 D40 -2.70967 -0.00004 0.00000 -0.00615 -0.00615 -2.71582 D41 0.00636 0.00028 0.00000 0.00542 0.00543 0.01179 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.131927 0.001800 NO RMS Displacement 0.029266 0.001200 NO Predicted change in Energy=-1.240047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411677 -0.241892 -0.048786 2 1 0 -0.585378 -0.581726 0.982489 3 1 0 0.639569 -0.244440 -0.373361 4 6 0 -1.323182 0.597429 -0.662930 5 1 0 -0.997983 1.258983 -1.479601 6 1 0 -2.219342 0.928721 -0.118667 7 1 0 -2.360508 -3.059342 0.213250 8 6 0 -2.003195 -2.372760 -0.570943 9 6 0 -2.929607 -1.525720 -1.185108 10 1 0 -3.981370 -1.576548 -0.860677 11 6 0 -0.645652 -2.217901 -0.777173 12 1 0 -0.250124 -1.883917 -1.748599 13 1 0 0.071337 -2.770304 -0.154055 14 6 0 -2.521039 -0.504466 -2.021438 15 1 0 -1.639962 -0.616901 -2.671586 16 1 0 -3.241148 0.257594 -2.350375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099630 0.000000 3 H 1.100216 1.858114 0.000000 4 C 1.382923 2.154568 2.155224 0.000000 5 H 2.154905 3.101667 2.483068 1.100164 0.000000 6 H 2.154732 2.482706 3.100734 1.099582 1.858208 7 H 3.435787 3.143469 4.155508 3.900732 4.834269 8 C 2.710383 2.762455 3.398969 3.048426 3.876296 9 C 3.046213 3.329416 3.878096 2.713122 3.401834 10 H 3.896561 3.989949 4.833743 3.439657 4.162200 11 C 2.118940 2.403563 2.389437 2.897962 3.564585 12 H 2.368905 3.044165 2.317481 2.913282 3.241832 13 H 2.576287 2.552035 2.598263 3.680389 4.374435 14 C 2.899950 3.574399 3.573964 2.120041 2.392288 15 H 2.920341 3.803373 3.258347 2.368468 2.313418 16 H 3.681400 4.343449 4.384129 2.577120 2.606304 6 7 8 9 10 6 H 0.000000 7 H 4.004340 0.000000 8 C 3.339319 1.101828 0.000000 9 C 2.768764 2.152039 1.397468 0.000000 10 H 3.151459 2.445238 2.151994 1.101837 0.000000 11 C 3.579296 2.151672 1.381822 2.421151 3.397840 12 H 3.800715 3.111944 2.167740 2.761423 3.847737 13 H 4.351006 2.476354 2.153025 3.408478 4.283550 14 C 2.401163 3.398087 2.421286 1.381787 2.151579 15 H 3.040070 3.847984 2.761826 2.167661 3.111672 16 H 2.544606 4.283662 3.408470 2.152931 2.476127 11 12 13 14 15 11 C 0.000000 12 H 1.100753 0.000000 13 H 1.098863 1.852455 0.000000 14 C 2.828627 2.671027 3.916830 0.000000 15 H 2.672200 2.094966 3.728760 1.100741 0.000000 16 H 3.916585 3.727523 4.996453 1.098859 1.852488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.455677 -0.690492 -0.254939 2 1 0 -1.297802 -1.236117 -1.196509 3 1 0 -2.001731 -1.244550 0.523084 4 6 0 -1.456836 0.692418 -0.249079 5 1 0 -1.999730 1.238480 0.536697 6 1 0 -1.304451 1.246560 -1.186514 7 1 0 1.842461 -1.226165 -1.054920 8 6 0 1.254516 -0.700472 -0.285510 9 6 0 1.256008 0.696993 -0.287581 10 1 0 1.844316 1.219068 -1.059187 11 6 0 0.381685 -1.413803 0.513715 12 1 0 0.086558 -1.044855 1.507915 13 1 0 0.269341 -2.497877 0.373495 14 6 0 0.385907 1.414820 0.510532 15 1 0 0.092062 1.050104 1.506658 16 1 0 0.275356 2.498568 0.366453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765515 3.8575651 2.4536772 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9994214114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 100.885486 Diff= 0.965D+02 RMSDP= 0.243D+00. It= 2 PL= 0.451D-01 DiagD=T ESCF= 20.026668 Diff=-0.809D+02 RMSDP= 0.457D-01. It= 3 PL= 0.254D-01 DiagD=F ESCF= 6.024062 Diff=-0.140D+02 RMSDP= 0.425D-01. It= 4 PL= 0.654D-02 DiagD=F ESCF= -0.987091 Diff=-0.701D+01 RMSDP= 0.722D-02. It= 5 PL= 0.522D-02 DiagD=F ESCF= 3.115822 Diff= 0.410D+01 RMSDP= 0.340D-02. It= 6 PL= 0.181D-02 DiagD=F ESCF= 3.050548 Diff=-0.653D-01 RMSDP= 0.177D-02. It= 7 PL= 0.522D-03 DiagD=F ESCF= 3.036737 Diff=-0.138D-01 RMSDP= 0.567D-03. It= 8 PL= 0.197D-03 DiagD=F ESCF= 3.039058 Diff= 0.232D-02 RMSDP= 0.383D-03. It= 9 PL= 0.120D-03 DiagD=F ESCF= 3.038374 Diff=-0.684D-03 RMSDP= 0.693D-03. It= 10 PL= 0.728D-04 DiagD=F ESCF= 3.036859 Diff=-0.151D-02 RMSDP= 0.133D-03. It= 11 PL= 0.299D-04 DiagD=F ESCF= 3.037601 Diff= 0.742D-03 RMSDP= 0.720D-04. It= 12 PL= 0.183D-04 DiagD=F ESCF= 3.037576 Diff=-0.250D-04 RMSDP= 0.114D-03. It= 13 PL= 0.157D-04 DiagD=F ESCF= 3.037533 Diff=-0.432D-04 RMSDP= 0.275D-04. 4-point extrapolation. It= 14 PL= 0.623D-05 DiagD=F ESCF= 3.037549 Diff= 0.166D-04 RMSDP= 0.169D-04. It= 15 PL= 0.690D-05 DiagD=F ESCF= 3.037550 Diff= 0.132D-06 RMSDP= 0.664D-04. It= 16 PL= 0.321D-05 DiagD=F ESCF= 3.037535 Diff=-0.144D-04 RMSDP= 0.408D-05. It= 17 PL= 0.703D-05 DiagD=F ESCF= 3.037547 Diff= 0.117D-04 RMSDP= 0.646D-05. It= 18 PL= 0.232D-05 DiagD=F ESCF= 3.037547 Diff=-0.183D-06 RMSDP= 0.793D-05. It= 19 PL= 0.108D-05 DiagD=F ESCF= 3.037546 Diff=-0.218D-06 RMSDP= 0.265D-05. It= 20 PL= 0.670D-06 DiagD=F ESCF= 3.037547 Diff= 0.482D-07 RMSDP= 0.170D-05. 3-point extrapolation. It= 21 PL= 0.447D-06 DiagD=F ESCF= 3.037546 Diff=-0.136D-07 RMSDP= 0.367D-05. It= 22 PL= 0.175D-05 DiagD=F ESCF= 3.037546 Diff=-0.110D-07 RMSDP= 0.184D-05. It= 23 PL= 0.685D-06 DiagD=F ESCF= 3.037546 Diff= 0.211D-07 RMSDP= 0.162D-05. It= 24 PL= 0.420D-06 DiagD=F ESCF= 3.037546 Diff=-0.120D-07 RMSDP= 0.361D-05. It= 25 PL= 0.342D-06 DiagD=F ESCF= 3.037546 Diff=-0.385D-07 RMSDP= 0.431D-06. It= 26 PL= 0.190D-06 DiagD=F ESCF= 3.037546 Diff= 0.241D-07 RMSDP= 0.177D-06. It= 27 PL= 0.684D-07 DiagD=F ESCF= 3.037546 Diff=-0.154D-09 RMSDP= 0.191D-06. It= 28 PL= 0.376D-07 DiagD=F ESCF= 3.037546 Diff=-0.140D-09 RMSDP= 0.726D-07. Energy= 0.111629963274 NIter= 29. Dipole moment= -0.214530 -0.000629 0.049771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014555 0.000120598 -0.000028761 2 1 0.000016427 0.000004628 0.000002925 3 1 -0.000015153 -0.000009171 -0.000035802 4 6 0.000075162 -0.000042478 0.000115069 5 1 -0.000002985 0.000026297 0.000006294 6 1 -0.000034301 -0.000019821 -0.000004552 7 1 0.000001596 0.000002426 0.000006440 8 6 0.000027919 -0.000028468 0.000021596 9 6 -0.000049154 0.000061137 -0.000023969 10 1 -0.000004529 -0.000000937 0.000006823 11 6 -0.000012030 -0.000080280 -0.000012837 12 1 0.000004210 0.000007216 -0.000000180 13 1 0.000001255 -0.000001997 0.000014219 14 6 -0.000010332 -0.000054637 -0.000069298 15 1 0.000011601 0.000002198 0.000004483 16 1 0.000004870 0.000013287 -0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120598 RMS 0.000036713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080259 RMS 0.000015329 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.09937 0.00214 0.00754 0.00867 0.01107 Eigenvalues --- 0.01243 0.01419 0.01593 0.01711 0.01998 Eigenvalues --- 0.02039 0.02356 0.03208 0.03600 0.04048 Eigenvalues --- 0.04514 0.04853 0.04971 0.05748 0.05990 Eigenvalues --- 0.06431 0.07206 0.07867 0.08149 0.09097 Eigenvalues --- 0.10355 0.10828 0.13403 0.30821 0.32629 Eigenvalues --- 0.33399 0.35705 0.37175 0.38865 0.39143 Eigenvalues --- 0.40164 0.40480 0.41692 0.44909 0.53977 Eigenvalues --- 0.64195 0.769271000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00056 0.00133 -0.13030 0.57840 0.06259 R6 R7 R8 R9 R10 1 -0.00778 -0.00357 0.45664 0.09097 0.11050 R11 R12 R13 R14 R15 1 0.00663 0.08142 -0.09294 0.00806 -0.09086 R16 R17 R18 R19 A1 1 -0.04054 0.00681 -0.00320 0.00654 -0.01544 A2 A3 A4 A5 A6 1 0.01763 0.01268 -0.02001 0.05668 0.01322 A7 A8 A9 A10 A11 1 -0.01840 -0.16032 -0.07771 0.07457 0.05066 A12 A13 A14 A15 A16 1 0.12375 -0.04832 -0.03222 0.01048 0.02056 A17 A18 A19 A20 A21 1 -0.04764 0.02344 0.02340 0.05061 -0.04232 A22 A23 A24 A25 A26 1 0.13793 -0.01547 -0.03491 -0.02779 -0.09968 A27 A28 A29 A30 A31 1 0.03282 -0.03390 -0.03806 -0.06657 0.01232 A32 A33 A34 A35 A36 1 -0.00890 -0.11140 0.04035 -0.00385 0.02990 A37 D1 D2 D3 D4 1 0.00999 0.15628 -0.02825 0.06422 0.00984 D5 D6 D7 D8 D9 1 -0.17469 -0.08222 0.07245 -0.11208 -0.01961 D10 D11 D12 D13 D14 1 0.07387 -0.11066 -0.01819 0.02081 0.03352 D15 D16 D17 D18 D19 1 0.00575 0.01846 0.03619 0.04890 -0.01186 D20 D21 D22 D23 D24 1 0.01230 0.02135 0.02548 0.02250 0.03216 D25 D26 D27 D28 D29 1 0.02919 0.03070 0.24584 0.00736 0.01969 D30 D31 D32 D33 D34 1 0.23483 -0.00365 0.01442 -0.00333 0.02140 D35 D36 D37 D38 D39 1 -0.12215 -0.01815 0.00434 -0.01341 0.01131 D40 D41 1 -0.13223 -0.02823 RFO step: Lambda0=7.327848455D-08 Lambda=-1.88927808D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331626 RMS(Int)= 0.00000820 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07800 0.00000 0.00000 0.00000 0.00000 2.07800 R2 2.07911 0.00000 0.00000 -0.00003 -0.00003 2.07908 R3 2.61335 -0.00008 0.00000 0.00005 0.00004 2.61339 R4 4.00422 0.00005 0.00000 0.00012 0.00012 4.00434 R5 4.47658 0.00001 0.00000 0.00054 0.00053 4.47712 R6 2.07901 0.00001 0.00000 0.00014 0.00014 2.07915 R7 2.07791 0.00002 0.00000 0.00008 0.00009 2.07800 R8 4.00630 0.00004 0.00000 -0.00209 -0.00210 4.00420 R9 4.52077 0.00000 0.00000 -0.00247 -0.00247 4.51830 R10 4.53754 0.00001 0.00000 0.00127 0.00127 4.53881 R11 2.08215 0.00000 0.00000 -0.00003 -0.00003 2.08213 R12 2.64083 0.00006 0.00000 0.00001 0.00001 2.64084 R13 2.61127 0.00001 0.00000 0.00019 0.00019 2.61146 R14 2.08217 0.00001 0.00000 -0.00004 -0.00004 2.08213 R15 2.61120 0.00000 0.00000 0.00032 0.00032 2.61152 R16 2.08012 0.00001 0.00000 -0.00003 -0.00003 2.08010 R17 2.07655 0.00001 0.00000 -0.00001 -0.00001 2.07654 R18 2.08010 0.00001 0.00000 0.00004 0.00004 2.08014 R19 2.07654 0.00001 0.00000 0.00005 0.00005 2.07659 A1 2.01185 0.00001 0.00000 0.00016 0.00016 2.01200 A2 2.09432 0.00000 0.00000 0.00017 0.00017 2.09449 A3 1.58754 -0.00001 0.00000 -0.00181 -0.00180 1.58574 A4 2.05953 -0.00001 0.00000 -0.00247 -0.00248 2.05705 A5 2.09459 -0.00001 0.00000 -0.00049 -0.00049 2.09410 A6 1.57273 0.00000 0.00000 0.00140 0.00140 1.57413 A7 1.28861 -0.00001 0.00000 -0.00093 -0.00093 1.28769 A8 1.91829 0.00000 0.00000 0.00078 0.00077 1.91906 A9 1.71831 0.00001 0.00000 0.00326 0.00325 1.72156 A10 2.09414 0.00000 0.00000 -0.00017 -0.00017 2.09397 A11 2.09465 0.00001 0.00000 0.00006 0.00006 2.09472 A12 1.91935 0.00002 0.00000 -0.00079 -0.00080 1.91854 A13 2.01215 -0.00001 0.00000 -0.00009 -0.00009 2.01205 A14 2.06633 0.00001 0.00000 0.00020 0.00020 2.06653 A15 2.08823 0.00000 0.00000 0.00001 0.00001 2.08823 A16 2.11502 -0.00001 0.00000 -0.00013 -0.00013 2.11489 A17 2.06625 0.00000 0.00000 0.00022 0.00022 2.06647 A18 2.11526 -0.00001 0.00000 -0.00036 -0.00036 2.11490 A19 2.08811 0.00001 0.00000 0.00013 0.00013 2.08824 A20 1.73320 0.00000 0.00000 0.00049 0.00049 1.73369 A21 1.77401 0.00000 0.00000 -0.00015 -0.00014 1.77387 A22 2.11616 0.00001 0.00000 -0.00008 -0.00008 2.11608 A23 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A24 2.00260 -0.00001 0.00000 -0.00016 -0.00016 2.00244 A25 1.73489 -0.00001 0.00000 -0.00086 -0.00086 1.73403 A26 1.55010 0.00000 0.00000 0.00134 0.00134 1.55144 A27 1.77383 0.00000 0.00000 -0.00034 -0.00034 1.77348 A28 0.79617 0.00000 0.00000 0.00013 0.00013 0.79629 A29 2.20927 -0.00001 0.00000 -0.00014 -0.00015 2.20911 A30 1.26555 0.00000 0.00000 0.00343 0.00344 1.26898 A31 1.54460 -0.00001 0.00000 -0.00292 -0.00292 1.54168 A32 1.56946 -0.00002 0.00000 -0.00343 -0.00343 1.56603 A33 2.01357 0.00000 0.00000 0.00188 0.00187 2.01544 A34 1.47627 0.00000 0.00000 0.00192 0.00192 1.47820 A35 2.11609 0.00001 0.00000 0.00001 0.00001 2.11610 A36 2.09436 0.00000 0.00000 0.00011 0.00011 2.09446 A37 2.00268 0.00000 0.00000 -0.00015 -0.00015 2.00253 D1 2.70207 0.00000 0.00000 -0.00487 -0.00487 2.69720 D2 0.00482 -0.00002 0.00000 -0.00433 -0.00433 0.00049 D3 -1.79420 -0.00001 0.00000 -0.00595 -0.00595 -1.80015 D4 0.00537 -0.00001 0.00000 -0.00449 -0.00449 0.00088 D5 -2.69187 -0.00002 0.00000 -0.00395 -0.00396 -2.69583 D6 1.79229 -0.00002 0.00000 -0.00557 -0.00557 1.78672 D7 -1.77862 -0.00001 0.00000 -0.00653 -0.00653 -1.78515 D8 1.80732 -0.00002 0.00000 -0.00599 -0.00599 1.80133 D9 0.00830 -0.00002 0.00000 -0.00761 -0.00761 0.00069 D10 -1.32381 -0.00001 0.00000 -0.00523 -0.00523 -1.32904 D11 2.26213 -0.00002 0.00000 -0.00469 -0.00470 2.25743 D12 0.46311 -0.00001 0.00000 -0.00631 -0.00631 0.45680 D13 1.22709 0.00001 0.00000 0.00569 0.00569 1.23278 D14 -0.92742 0.00001 0.00000 0.00557 0.00557 -0.92185 D15 -3.04414 0.00002 0.00000 0.00586 0.00586 -3.03829 D16 1.08453 0.00001 0.00000 0.00574 0.00574 1.09027 D17 -0.91159 0.00001 0.00000 0.00611 0.00611 -0.90549 D18 -3.06610 0.00000 0.00000 0.00598 0.00598 -3.06012 D19 0.89742 0.00002 0.00000 0.00695 0.00694 0.90436 D20 -1.22306 0.00002 0.00000 0.00676 0.00676 -1.21630 D21 3.05237 0.00002 0.00000 0.00664 0.00664 3.05901 D22 0.00102 0.00000 0.00000 -0.00058 -0.00058 0.00045 D23 2.96576 0.00000 0.00000 -0.00064 -0.00065 2.96511 D24 -2.96342 0.00000 0.00000 -0.00104 -0.00104 -2.96446 D25 0.00132 0.00000 0.00000 -0.00111 -0.00111 0.00021 D26 -1.91854 0.00000 0.00000 -0.00117 -0.00118 -1.91972 D27 2.71719 0.00002 0.00000 -0.00175 -0.00174 2.71545 D28 -0.01063 0.00000 0.00000 -0.00103 -0.00103 -0.01166 D29 1.04371 -0.00001 0.00000 -0.00069 -0.00069 1.04302 D30 -0.60374 0.00002 0.00000 -0.00126 -0.00126 -0.60500 D31 2.95162 0.00000 0.00000 -0.00054 -0.00054 2.95108 D32 -1.04198 0.00000 0.00000 -0.00134 -0.00134 -1.04333 D33 -0.97848 -0.00001 0.00000 -0.00497 -0.00497 -0.98346 D34 -1.48994 0.00000 0.00000 -0.00018 -0.00017 -1.49011 D35 0.60481 -0.00001 0.00000 -0.00028 -0.00028 0.60453 D36 -2.95077 0.00001 0.00000 -0.00039 -0.00039 -2.95116 D37 1.92057 0.00000 0.00000 -0.00140 -0.00140 1.91917 D38 1.98407 -0.00001 0.00000 -0.00503 -0.00503 1.97904 D39 1.47261 0.00000 0.00000 -0.00024 -0.00023 1.47238 D40 -2.71582 -0.00001 0.00000 -0.00034 -0.00034 -2.71616 D41 0.01179 0.00001 0.00000 -0.00045 -0.00045 0.01134 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.013429 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-9.075797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410427 -0.241505 -0.051166 2 1 0 -0.579077 -0.581969 0.980738 3 1 0 0.639334 -0.242153 -0.380468 4 6 0 -1.325553 0.597030 -0.661038 5 1 0 -1.003482 1.262514 -1.475854 6 1 0 -2.221809 0.923923 -0.114185 7 1 0 -2.362583 -3.057932 0.214334 8 6 0 -2.004263 -2.372233 -0.570152 9 6 0 -2.929509 -1.525065 -1.185914 10 1 0 -3.981744 -1.575065 -0.862955 11 6 0 -0.646381 -2.218717 -0.775830 12 1 0 -0.250054 -1.887332 -1.747805 13 1 0 0.069814 -2.770580 -0.151326 14 6 0 -2.518874 -0.504373 -2.022202 15 1 0 -1.636712 -0.617645 -2.670770 16 1 0 -3.237943 0.257910 -2.352967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099629 0.000000 3 H 1.100200 1.858193 0.000000 4 C 1.382946 2.154691 2.154932 0.000000 5 H 2.154883 3.101141 2.482486 1.100237 0.000000 6 H 2.154831 2.482969 3.101093 1.099628 1.858253 7 H 3.437101 3.146214 4.158594 3.898777 4.834267 8 C 2.711026 2.764319 3.400269 3.047201 3.877273 9 C 3.046466 3.332918 3.877016 2.711357 3.400623 10 H 3.897652 3.995446 4.833613 3.437167 4.159031 11 C 2.119005 2.401875 2.390853 2.898773 3.568826 12 H 2.369188 3.042560 2.316730 2.917159 3.250098 13 H 2.576216 2.548067 2.601884 3.680714 4.378605 14 C 2.898212 3.575819 3.569080 2.118932 2.390983 15 H 2.916777 3.801760 3.250672 2.368814 2.315989 16 H 3.680021 4.346097 4.378824 2.575823 2.602187 6 7 8 9 10 6 H 0.000000 7 H 3.997864 0.000000 8 C 3.334648 1.101814 0.000000 9 C 2.765318 2.152157 1.397475 0.000000 10 H 3.146898 2.445635 2.152125 1.101817 0.000000 11 C 3.577140 2.151756 1.381925 2.421156 3.398018 12 H 3.802589 3.111763 2.167774 2.761601 3.847854 13 H 4.347674 2.476456 2.153113 3.408463 4.283783 14 C 2.401834 3.398115 2.421192 1.381959 2.151796 15 H 3.042186 3.847820 2.761570 2.167841 3.111916 16 H 2.547204 4.283935 3.408526 2.153171 2.476524 11 12 13 14 15 11 C 0.000000 12 H 1.100739 0.000000 13 H 1.098860 1.852347 0.000000 14 C 2.828188 2.671219 3.916271 0.000000 15 H 2.671140 2.094467 3.727595 1.100763 0.000000 16 H 3.916279 3.727703 4.996022 1.098882 1.852441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.454007 -0.694727 -0.252399 2 1 0 -1.296893 -1.243856 -1.192055 3 1 0 -1.998040 -1.246299 0.528778 4 6 0 -1.457697 0.688215 -0.251874 5 1 0 -2.004035 1.236179 0.530283 6 1 0 -1.303995 1.239103 -1.191065 7 1 0 1.846312 -1.218630 -1.056813 8 6 0 1.256803 -0.695880 -0.286615 9 6 0 1.253403 0.701591 -0.286755 10 1 0 1.840037 1.226997 -1.057346 11 6 0 0.386920 -1.413261 0.512374 12 1 0 0.092230 -1.047112 1.507723 13 1 0 0.277786 -2.497444 0.370491 14 6 0 0.380189 1.414919 0.512289 15 1 0 0.087127 1.047348 1.507621 16 1 0 0.265800 2.498564 0.370263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767931 3.8585793 2.4544171 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0054281099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788526 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427493 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070828 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025919 Diff=-0.449D-01 RMSDP= 0.243D-03. It= 5 PL= 0.546D-03 DiagD=F ESCF= 3.037697 Diff= 0.118D-01 RMSDP= 0.130D-03. It= 6 PL= 0.237D-03 DiagD=F ESCF= 3.037595 Diff=-0.102D-03 RMSDP= 0.148D-03. It= 7 PL= 0.589D-04 DiagD=F ESCF= 3.037507 Diff=-0.880D-04 RMSDP= 0.410D-04. It= 8 PL= 0.329D-04 DiagD=F ESCF= 3.037531 Diff= 0.238D-04 RMSDP= 0.310D-04. 3-point extrapolation. It= 9 PL= 0.195D-04 DiagD=F ESCF= 3.037526 Diff=-0.474D-05 RMSDP= 0.588D-04. It= 10 PL= 0.636D-04 DiagD=F ESCF= 3.037521 Diff=-0.478D-05 RMSDP= 0.394D-04. It= 11 PL= 0.242D-04 DiagD=F ESCF= 3.037530 Diff= 0.866D-05 RMSDP= 0.297D-04. It= 12 PL= 0.151D-04 DiagD=F ESCF= 3.037526 Diff=-0.436D-05 RMSDP= 0.621D-04. 3-point extrapolation. It= 13 PL= 0.254D-05 DiagD=F ESCF= 3.037513 Diff=-0.121D-04 RMSDP= 0.735D-05. It= 14 PL= 0.192D-05 DiagD=F ESCF= 3.037521 Diff= 0.754D-05 RMSDP= 0.537D-05. It= 15 PL= 0.129D-05 DiagD=F ESCF= 3.037520 Diff=-0.105D-05 RMSDP= 0.114D-04. It= 16 PL= 0.669D-06 DiagD=F ESCF= 3.037519 Diff=-0.407D-06 RMSDP= 0.129D-05. 4-point extrapolation. It= 17 PL= 0.438D-06 DiagD=F ESCF= 3.037520 Diff= 0.227D-06 RMSDP= 0.985D-06. It= 18 PL= 0.411D-06 DiagD=F ESCF= 3.037520 Diff= 0.141D-07 RMSDP= 0.679D-06. It= 19 PL= 0.205D-06 DiagD=F ESCF= 3.037520 Diff=-0.223D-07 RMSDP= 0.514D-06. It= 20 PL= 0.151D-06 DiagD=F ESCF= 3.037520 Diff=-0.131D-08 RMSDP= 0.389D-06. 3-point extrapolation. It= 21 PL= 0.120D-06 DiagD=F ESCF= 3.037520 Diff=-0.742D-09 RMSDP= 0.114D-05. It= 22 PL= 0.522D-06 DiagD=F ESCF= 3.037520 Diff=-0.257D-09 RMSDP= 0.439D-06. It= 23 PL= 0.129D-06 DiagD=F ESCF= 3.037520 Diff= 0.518D-09 RMSDP= 0.332D-06. It= 24 PL= 0.987D-07 DiagD=F ESCF= 3.037520 Diff=-0.544D-09 RMSDP= 0.845D-06. It= 25 PL= 0.275D-07 DiagD=F ESCF= 3.037520 Diff=-0.212D-08 RMSDP= 0.468D-07. Energy= 0.111628978725 NIter= 26. Dipole moment= -0.214630 -0.000560 0.049823 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051482 -0.000116065 0.000035228 2 1 0.000011497 0.000020974 0.000012583 3 1 0.000006654 -0.000010480 -0.000002696 4 6 -0.000091839 -0.000016299 -0.000123299 5 1 -0.000015001 0.000008199 0.000019462 6 1 0.000017413 0.000005608 0.000010488 7 1 -0.000004020 0.000014141 0.000012418 8 6 -0.000091918 0.000038396 -0.000064041 9 6 0.000064414 -0.000056191 0.000016398 10 1 0.000001619 -0.000001839 -0.000002465 11 6 0.000039850 0.000065509 0.000022378 12 1 0.000000785 0.000024446 -0.000005456 13 1 -0.000003042 -0.000012687 0.000016067 14 6 0.000033208 0.000066298 0.000054767 15 1 -0.000008056 -0.000011008 0.000000012 16 1 -0.000013046 -0.000019004 -0.000001842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123299 RMS 0.000041309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091596 RMS 0.000017347 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.09817 0.00185 0.00808 0.00914 0.01078 Eigenvalues --- 0.01276 0.01506 0.01634 0.01721 0.01987 Eigenvalues --- 0.02018 0.02368 0.03166 0.03632 0.04064 Eigenvalues --- 0.04526 0.04839 0.04972 0.05771 0.05992 Eigenvalues --- 0.06435 0.07222 0.07907 0.08256 0.09199 Eigenvalues --- 0.10357 0.10850 0.13396 0.30884 0.32624 Eigenvalues --- 0.33422 0.35706 0.37175 0.38949 0.39158 Eigenvalues --- 0.40169 0.40483 0.41695 0.45219 0.54082 Eigenvalues --- 0.64353 0.769881000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00044 0.00091 -0.13199 0.57770 0.06472 R6 R7 R8 R9 R10 1 -0.00711 -0.00400 0.46159 0.09804 0.11848 R11 R12 R13 R14 R15 1 0.00682 0.08421 -0.09639 0.00806 -0.09254 R16 R17 R18 R19 A1 1 -0.03946 0.00533 -0.00251 0.00601 -0.01559 A2 A3 A4 A5 A6 1 0.01779 0.00975 -0.02224 0.05538 0.00807 A7 A8 A9 A10 A11 1 -0.01954 -0.14984 -0.07244 0.07327 0.05523 A12 A13 A14 A15 A16 1 0.11328 -0.04822 -0.03103 0.01199 0.01924 A17 A18 A19 A20 A21 1 -0.04931 0.02483 0.02425 0.04561 -0.03866 A22 A23 A24 A25 A26 1 0.13485 -0.01235 -0.03480 -0.02571 -0.10065 A27 A28 A29 A30 A31 1 0.03046 -0.03524 -0.03722 -0.06885 0.01184 A32 A33 A34 A35 A36 1 -0.00341 -0.11381 0.03749 -0.00639 0.03415 A37 D1 D2 D3 D4 1 0.00852 0.16552 -0.02737 0.06737 0.02259 D5 D6 D7 D8 D9 1 -0.17030 -0.07557 0.08525 -0.10763 -0.01290 D10 D11 D12 D13 D14 1 0.08466 -0.10822 -0.01349 0.01575 0.02569 D15 D16 D17 D18 D19 1 0.00041 0.01035 0.02936 0.03929 -0.01612 D20 D21 D22 D23 D24 1 0.01064 0.02157 0.02999 0.03077 0.02762 D25 D26 D27 D28 D29 1 0.02841 0.02097 0.23835 -0.00010 0.01909 D30 D31 D32 D33 D34 1 0.23647 -0.00198 0.01174 -0.00160 0.01814 D35 D36 D37 D38 D39 1 -0.12523 -0.02091 0.00521 -0.00813 0.01161 D40 D41 1 -0.13176 -0.02744 RFO step: Lambda0=5.576360882D-08 Lambda=-2.41084244D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068392 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07800 0.00000 0.00000 0.00001 0.00001 2.07800 R2 2.07908 0.00001 0.00000 0.00001 0.00001 2.07908 R3 2.61339 0.00009 0.00000 0.00005 0.00005 2.61344 R4 4.00434 -0.00005 0.00000 0.00005 0.00005 4.00439 R5 4.47712 -0.00002 0.00000 -0.00103 -0.00103 4.47608 R6 2.07915 -0.00001 0.00000 -0.00001 -0.00001 2.07914 R7 2.07800 0.00000 0.00000 0.00005 0.00005 2.07804 R8 4.00420 -0.00003 0.00000 0.00020 0.00020 4.00440 R9 4.51830 -0.00002 0.00000 -0.00062 -0.00062 4.51769 R10 4.53881 0.00000 0.00000 0.00076 0.00076 4.53957 R11 2.08213 0.00000 0.00000 0.00001 0.00001 2.08214 R12 2.64084 -0.00009 0.00000 -0.00004 -0.00004 2.64080 R13 2.61146 0.00004 0.00000 0.00005 0.00005 2.61151 R14 2.08213 0.00000 0.00000 0.00001 0.00001 2.08214 R15 2.61152 -0.00001 0.00000 -0.00001 -0.00001 2.61151 R16 2.08010 0.00001 0.00000 -0.00012 -0.00012 2.07998 R17 2.07654 0.00001 0.00000 0.00004 0.00004 2.07658 R18 2.08014 -0.00001 0.00000 0.00001 0.00001 2.08015 R19 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.01200 -0.00001 0.00000 -0.00002 -0.00002 2.01199 A2 2.09449 -0.00001 0.00000 -0.00022 -0.00022 2.09427 A3 1.58574 0.00002 0.00000 0.00040 0.00040 1.58614 A4 2.05705 0.00002 0.00000 0.00034 0.00034 2.05739 A5 2.09410 0.00002 0.00000 0.00022 0.00022 2.09433 A6 1.57413 0.00000 0.00000 0.00006 0.00006 1.57419 A7 1.28769 0.00000 0.00000 -0.00047 -0.00047 1.28722 A8 1.91906 -0.00002 0.00000 -0.00040 -0.00040 1.91866 A9 1.72156 -0.00001 0.00000 0.00019 0.00019 1.72175 A10 2.09397 0.00002 0.00000 0.00029 0.00029 2.09426 A11 2.09472 -0.00002 0.00000 -0.00039 -0.00039 2.09433 A12 1.91854 0.00000 0.00000 0.00040 0.00040 1.91894 A13 2.01205 0.00000 0.00000 -0.00003 -0.00003 2.01203 A14 2.06653 -0.00001 0.00000 -0.00006 -0.00006 2.06647 A15 2.08823 0.00000 0.00000 -0.00005 -0.00005 2.08818 A16 2.11489 0.00001 0.00000 0.00008 0.00008 2.11497 A17 2.06647 -0.00001 0.00000 -0.00008 -0.00008 2.06639 A18 2.11490 0.00001 0.00000 -0.00001 -0.00001 2.11489 A19 2.08824 -0.00001 0.00000 0.00003 0.00003 2.08828 A20 1.73369 0.00001 0.00000 0.00041 0.00041 1.73410 A21 1.77387 -0.00001 0.00000 -0.00002 -0.00002 1.77385 A22 2.11608 -0.00001 0.00000 0.00028 0.00028 2.11635 A23 2.09445 0.00000 0.00000 -0.00016 -0.00016 2.09429 A24 2.00244 0.00000 0.00000 -0.00006 -0.00006 2.00238 A25 1.73403 0.00001 0.00000 -0.00017 -0.00017 1.73387 A26 1.55144 0.00000 0.00000 -0.00017 -0.00017 1.55127 A27 1.77348 0.00001 0.00000 0.00057 0.00057 1.77405 A28 0.79629 0.00000 0.00000 -0.00001 -0.00001 0.79628 A29 2.20911 0.00001 0.00000 -0.00003 -0.00003 2.20909 A30 1.26898 0.00001 0.00000 0.00032 0.00032 1.26930 A31 1.54168 0.00001 0.00000 -0.00003 -0.00003 1.54166 A32 1.56603 0.00000 0.00000 -0.00062 -0.00062 1.56541 A33 2.01544 0.00000 0.00000 -0.00011 -0.00011 2.01533 A34 1.47820 0.00001 0.00000 0.00102 0.00102 1.47922 A35 2.11610 -0.00001 0.00000 -0.00011 -0.00011 2.11599 A36 2.09446 -0.00001 0.00000 -0.00005 -0.00005 2.09441 A37 2.00253 0.00001 0.00000 0.00008 0.00008 2.00261 D1 2.69720 -0.00002 0.00000 -0.00132 -0.00132 2.69588 D2 0.00049 0.00001 0.00000 -0.00098 -0.00098 -0.00049 D3 -1.80015 0.00000 0.00000 -0.00144 -0.00144 -1.80159 D4 0.00088 -0.00002 0.00000 -0.00128 -0.00128 -0.00040 D5 -2.69583 0.00000 0.00000 -0.00094 -0.00094 -2.69677 D6 1.78672 0.00000 0.00000 -0.00140 -0.00140 1.78532 D7 -1.78515 -0.00001 0.00000 -0.00119 -0.00119 -1.78634 D8 1.80133 0.00001 0.00000 -0.00086 -0.00086 1.80047 D9 0.00069 0.00000 0.00000 -0.00132 -0.00132 -0.00063 D10 -1.32904 -0.00001 0.00000 -0.00084 -0.00084 -1.32988 D11 2.25743 0.00002 0.00000 -0.00051 -0.00051 2.25693 D12 0.45680 0.00001 0.00000 -0.00097 -0.00097 0.45583 D13 1.23278 0.00001 0.00000 0.00104 0.00104 1.23382 D14 -0.92185 0.00001 0.00000 0.00107 0.00107 -0.92077 D15 -3.03829 0.00000 0.00000 0.00103 0.00103 -3.03726 D16 1.09027 0.00000 0.00000 0.00106 0.00106 1.09133 D17 -0.90549 0.00002 0.00000 0.00120 0.00120 -0.90429 D18 -3.06012 0.00002 0.00000 0.00123 0.00123 -3.05889 D19 0.90436 -0.00001 0.00000 0.00097 0.00097 0.90534 D20 -1.21630 0.00000 0.00000 0.00113 0.00113 -1.21518 D21 3.05901 -0.00001 0.00000 0.00104 0.00104 3.06005 D22 0.00045 0.00000 0.00000 -0.00023 -0.00023 0.00021 D23 2.96511 -0.00001 0.00000 -0.00058 -0.00058 2.96453 D24 -2.96446 0.00000 0.00000 -0.00003 -0.00003 -2.96449 D25 0.00021 0.00000 0.00000 -0.00038 -0.00038 -0.00017 D26 -1.91972 0.00001 0.00000 0.00031 0.00031 -1.91941 D27 2.71545 0.00000 0.00000 0.00065 0.00065 2.71610 D28 -0.01166 0.00001 0.00000 0.00051 0.00051 -0.01115 D29 1.04302 0.00001 0.00000 0.00011 0.00011 1.04313 D30 -0.60500 -0.00001 0.00000 0.00045 0.00045 -0.60455 D31 2.95108 0.00000 0.00000 0.00030 0.00030 2.95139 D32 -1.04333 0.00000 0.00000 0.00034 0.00034 -1.04298 D33 -0.98346 0.00000 0.00000 -0.00033 -0.00033 -0.98379 D34 -1.49011 0.00001 0.00000 0.00061 0.00061 -1.48950 D35 0.60453 0.00001 0.00000 0.00001 0.00001 0.60454 D36 -2.95116 -0.00001 0.00000 -0.00021 -0.00021 -2.95137 D37 1.91917 0.00000 0.00000 -0.00002 -0.00002 1.91915 D38 1.97904 0.00000 0.00000 -0.00070 -0.00070 1.97834 D39 1.47238 0.00000 0.00000 0.00024 0.00024 1.47263 D40 -2.71616 0.00001 0.00000 -0.00035 -0.00035 -2.71652 D41 0.01134 -0.00001 0.00000 -0.00058 -0.00058 0.01076 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002954 0.001800 NO RMS Displacement 0.000684 0.001200 YES Predicted change in Energy=-9.263963D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409785 -0.241411 -0.051387 2 1 0 -0.577514 -0.581319 0.980854 3 1 0 0.639701 -0.242163 -0.381579 4 6 0 -1.325708 0.596699 -0.660705 5 1 0 -1.004632 1.262881 -1.475338 6 1 0 -2.221821 0.922714 -0.113043 7 1 0 -2.363082 -3.057407 0.214501 8 6 0 -2.004571 -2.372076 -0.570227 9 6 0 -2.929670 -1.525077 -1.186390 10 1 0 -3.981961 -1.575064 -0.863591 11 6 0 -0.646599 -2.218710 -0.775610 12 1 0 -0.249770 -1.887251 -1.747284 13 1 0 0.069274 -2.770760 -0.150866 14 6 0 -2.518825 -0.504338 -2.022508 15 1 0 -1.636346 -0.617600 -2.670659 16 1 0 -3.237954 0.257692 -2.353730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099632 0.000000 3 H 1.100203 1.858187 0.000000 4 C 1.382972 2.154585 2.155095 0.000000 5 H 2.155081 3.101029 2.483002 1.100234 0.000000 6 H 2.154637 2.482432 3.101186 1.099653 1.858254 7 H 3.437427 3.147469 4.159040 3.898028 4.833822 8 C 2.711508 2.765711 3.400631 3.046747 3.877114 9 C 3.047269 3.334706 3.877370 2.711267 3.400289 10 H 3.898557 3.997470 4.834120 3.437062 4.158443 11 C 2.119031 2.402288 2.390934 2.898434 3.569213 12 H 2.368641 3.042303 2.315733 2.916899 3.250708 13 H 2.576238 2.548093 2.602387 3.680447 4.379242 14 C 2.898707 3.576982 3.568987 2.119037 2.390656 15 H 2.916600 3.802103 3.249805 2.368740 2.316044 16 H 3.680820 4.347566 4.378978 2.576421 2.601866 6 7 8 9 10 6 H 0.000000 7 H 3.996073 0.000000 8 C 3.333445 1.101820 0.000000 9 C 2.764923 2.152105 1.397451 0.000000 10 H 3.146476 2.445485 2.152059 1.101823 0.000000 11 C 3.576151 2.151754 1.381952 2.421214 3.398038 12 H 3.802056 3.111905 2.167913 2.761817 3.848067 13 H 4.346527 2.476291 2.153056 3.408475 4.283710 14 C 2.402238 3.398033 2.421161 1.381953 2.151815 15 H 3.042490 3.847720 2.761447 2.167776 3.111935 16 H 2.548619 4.283818 3.408489 2.153134 2.476500 11 12 13 14 15 11 C 0.000000 12 H 1.100676 0.000000 13 H 1.098880 1.852276 0.000000 14 C 2.828260 2.671480 3.916371 0.000000 15 H 2.671023 2.094571 3.727545 1.100770 0.000000 16 H 3.916395 3.727976 4.996188 1.098884 1.852493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.456970 0.689740 -0.251856 2 1 0 1.302923 1.239964 -1.191385 3 1 0 2.002577 1.238722 0.530052 4 6 0 1.454919 -0.693231 -0.252294 5 1 0 1.999242 -1.244278 0.529099 6 1 0 1.298781 -1.242465 -1.192081 7 1 0 -1.841649 1.224945 -1.057196 8 6 0 -1.254294 0.700200 -0.286700 9 6 0 -1.256129 -0.697250 -0.286555 10 1 0 -1.844721 -1.220538 -1.057102 11 6 0 -0.381813 1.414589 0.512187 12 1 0 -0.088066 1.047675 1.507463 13 1 0 -0.269002 2.498388 0.370089 14 6 0 -0.385347 -1.413669 0.512368 15 1 0 -0.090681 -1.046894 1.507529 16 1 0 -0.275243 -2.497796 0.370625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767776 3.8582348 2.4542082 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0031563519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.630800 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.910218 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.995512 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.597D-02 DiagD=F ESCF= -0.981110 Diff=-0.698D+01 RMSDP= 0.722D-02. It= 5 PL= 0.492D-02 DiagD=F ESCF= 3.115008 Diff= 0.410D+01 RMSDP= 0.338D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050117 Diff=-0.649D-01 RMSDP= 0.175D-02. It= 7 PL= 0.494D-03 DiagD=F ESCF= 3.036566 Diff=-0.136D-01 RMSDP= 0.550D-03. It= 8 PL= 0.163D-03 DiagD=F ESCF= 3.038941 Diff= 0.237D-02 RMSDP= 0.371D-03. It= 9 PL= 0.108D-03 DiagD=F ESCF= 3.038298 Diff=-0.643D-03 RMSDP= 0.663D-03. It= 10 PL= 0.667D-04 DiagD=F ESCF= 3.036903 Diff=-0.139D-02 RMSDP= 0.130D-03. It= 11 PL= 0.292D-04 DiagD=F ESCF= 3.037573 Diff= 0.670D-03 RMSDP= 0.716D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037548 Diff=-0.247D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037502 Diff=-0.462D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.587D-05 DiagD=F ESCF= 3.037522 Diff= 0.194D-04 RMSDP= 0.159D-04. It= 15 PL= 0.614D-05 DiagD=F ESCF= 3.037522 Diff= 0.782D-06 RMSDP= 0.602D-04. It= 16 PL= 0.286D-05 DiagD=F ESCF= 3.037510 Diff=-0.126D-04 RMSDP= 0.323D-05. It= 17 PL= 0.537D-05 DiagD=F ESCF= 3.037519 Diff= 0.939D-05 RMSDP= 0.533D-05. It= 18 PL= 0.190D-05 DiagD=F ESCF= 3.037519 Diff=-0.124D-06 RMSDP= 0.646D-05. It= 19 PL= 0.887D-06 DiagD=F ESCF= 3.037519 Diff=-0.145D-06 RMSDP= 0.217D-05. It= 20 PL= 0.535D-06 DiagD=F ESCF= 3.037519 Diff= 0.316D-07 RMSDP= 0.139D-05. 3-point extrapolation. It= 21 PL= 0.367D-06 DiagD=F ESCF= 3.037519 Diff=-0.917D-08 RMSDP= 0.304D-05. It= 22 PL= 0.144D-05 DiagD=F ESCF= 3.037519 Diff=-0.726D-08 RMSDP= 0.151D-05. It= 23 PL= 0.533D-06 DiagD=F ESCF= 3.037519 Diff= 0.139D-07 RMSDP= 0.132D-05. It= 24 PL= 0.354D-06 DiagD=F ESCF= 3.037519 Diff=-0.804D-08 RMSDP= 0.299D-05. It= 25 PL= 0.257D-06 DiagD=F ESCF= 3.037519 Diff=-0.263D-07 RMSDP= 0.347D-06. It= 26 PL= 0.125D-06 DiagD=F ESCF= 3.037519 Diff= 0.166D-07 RMSDP= 0.142D-06. It= 27 PL= 0.441D-07 DiagD=F ESCF= 3.037519 Diff=-0.111D-09 RMSDP= 0.156D-06. It= 28 PL= 0.292D-07 DiagD=F ESCF= 3.037519 Diff=-0.805D-10 RMSDP= 0.568D-07. Energy= 0.111628951515 NIter= 29. Dipole moment= 0.214794 -0.000327 0.049705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002195 -0.000091400 0.000002840 2 1 0.000011044 -0.000013715 -0.000000907 3 1 -0.000004073 0.000006819 -0.000001445 4 6 -0.000069995 0.000020849 -0.000069200 5 1 -0.000003820 -0.000011097 0.000016959 6 1 0.000014625 0.000009887 -0.000012918 7 1 -0.000001206 0.000000960 -0.000000430 8 6 -0.000012817 0.000033432 -0.000051644 9 6 0.000056124 -0.000008472 0.000035584 10 1 -0.000001283 -0.000002598 -0.000013713 11 6 0.000005251 0.000035676 0.000090063 12 1 -0.000008947 0.000011268 -0.000056092 13 1 -0.000004055 -0.000003313 0.000013189 14 6 0.000029397 0.000017703 0.000038482 15 1 -0.000012974 -0.000001495 -0.000004057 16 1 0.000004925 -0.000004503 0.000013290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091400 RMS 0.000030427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064706 RMS 0.000014769 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.10770 -0.00048 0.00822 0.00926 0.01055 Eigenvalues --- 0.01279 0.01579 0.01629 0.01872 0.01981 Eigenvalues --- 0.02019 0.02400 0.03118 0.03628 0.04090 Eigenvalues --- 0.04448 0.04946 0.05073 0.05926 0.06027 Eigenvalues --- 0.06453 0.07270 0.07928 0.08519 0.09273 Eigenvalues --- 0.10367 0.10872 0.13415 0.31014 0.32636 Eigenvalues --- 0.33415 0.35707 0.37175 0.38996 0.39179 Eigenvalues --- 0.40169 0.40481 0.41691 0.45370 0.54104 Eigenvalues --- 0.64366 0.769971000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00007 0.00089 -0.13817 0.56541 0.08118 R6 R7 R8 R9 R10 1 -0.00649 -0.00489 0.47991 0.11557 0.13231 R11 R12 R13 R14 R15 1 0.00668 0.09100 -0.09830 0.00813 -0.09461 R16 R17 R18 R19 A1 1 -0.04228 0.00223 -0.00245 0.00611 -0.01478 A2 A3 A4 A5 A6 1 0.01673 -0.00240 -0.03361 0.05402 -0.00501 A7 A8 A9 A10 A11 1 -0.01902 -0.12243 -0.05893 0.06713 0.06712 A12 A13 A14 A15 A16 1 0.09123 -0.04359 -0.03083 0.01327 0.01869 A17 A18 A19 A20 A21 1 -0.05134 0.03039 0.02335 0.03265 -0.02250 A22 A23 A24 A25 A26 1 0.12478 -0.00126 -0.04345 -0.02670 -0.09377 A27 A28 A29 A30 A31 1 0.00606 -0.03696 -0.04202 -0.07602 0.00538 A32 A33 A34 A35 A36 1 0.00838 -0.11225 0.00421 -0.00245 0.03811 A37 D1 D2 D3 D4 1 0.00792 0.20574 -0.01459 0.09048 0.06675 D5 D6 D7 D8 D9 1 -0.15358 -0.04851 0.12822 -0.09211 0.01296 D10 D11 D12 D13 D14 1 0.12076 -0.09958 0.00550 -0.00510 -0.00786 D15 D16 D17 D18 D19 1 -0.02001 -0.02277 0.00819 0.00544 -0.03740 D20 D21 D22 D23 D24 1 -0.01586 -0.00394 0.03083 0.04848 0.02230 D25 D26 D27 D28 D29 1 0.03995 0.00683 0.21607 0.00089 0.01108 D30 D31 D32 D33 D34 1 0.22033 0.00514 0.00226 0.00731 0.00554 D35 D36 D37 D38 D39 1 -0.12630 -0.00159 0.01269 0.01774 0.01596 D40 D41 1 -0.11587 0.00884 RFO step: Lambda0=7.620311288D-08 Lambda=-4.83329743D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03370812 RMS(Int)= 0.00082234 Iteration 2 RMS(Cart)= 0.00086407 RMS(Int)= 0.00028575 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00028575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07800 0.00000 0.00000 0.00083 0.00083 2.07883 R2 2.07908 0.00000 0.00000 -0.00008 -0.00008 2.07900 R3 2.61344 0.00005 0.00000 0.00258 0.00240 2.61583 R4 4.00439 -0.00006 0.00000 -0.02500 -0.02507 3.97932 R5 4.47608 0.00000 0.00000 -0.00604 -0.00613 4.46996 R6 2.07914 -0.00002 0.00000 0.00205 0.00225 2.08139 R7 2.07804 -0.00001 0.00000 0.00163 0.00178 2.07982 R8 4.00440 -0.00004 0.00000 -0.00201 -0.00273 4.00167 R9 4.51769 -0.00001 0.00000 0.02249 0.02262 4.54030 R10 4.53957 -0.00001 0.00000 -0.03268 -0.03239 4.50718 R11 2.08214 0.00000 0.00000 -0.00088 -0.00088 2.08126 R12 2.64080 -0.00005 0.00000 -0.00078 -0.00059 2.64021 R13 2.61151 -0.00003 0.00000 0.00654 0.00670 2.61822 R14 2.08214 0.00000 0.00000 -0.00035 -0.00035 2.08179 R15 2.61151 -0.00002 0.00000 0.00477 0.00479 2.61631 R16 2.07998 0.00005 0.00000 -0.00539 -0.00520 2.07478 R17 2.07658 0.00001 0.00000 0.00083 0.00083 2.07741 R18 2.08015 -0.00001 0.00000 0.00106 0.00106 2.08122 R19 2.07659 -0.00001 0.00000 0.00049 0.00049 2.07708 A1 2.01199 0.00000 0.00000 0.00012 0.00004 2.01202 A2 2.09427 0.00001 0.00000 -0.01394 -0.01394 2.08033 A3 1.58614 -0.00002 0.00000 0.03022 0.03078 1.61692 A4 2.05739 0.00000 0.00000 0.03622 0.03594 2.09333 A5 2.09433 -0.00001 0.00000 0.00810 0.00823 2.10256 A6 1.57419 0.00000 0.00000 -0.00336 -0.00310 1.57109 A7 1.28722 0.00000 0.00000 0.02027 0.02082 1.30804 A8 1.91866 0.00002 0.00000 -0.01209 -0.01302 1.90564 A9 1.72175 0.00000 0.00000 -0.03361 -0.03408 1.68767 A10 2.09426 -0.00001 0.00000 0.00022 0.00025 2.09451 A11 2.09433 0.00001 0.00000 -0.00582 -0.00566 2.08867 A12 1.91894 -0.00003 0.00000 0.01012 0.00887 1.92782 A13 2.01203 0.00000 0.00000 0.00335 0.00326 2.01528 A14 2.06647 0.00000 0.00000 0.00556 0.00559 2.07206 A15 2.08818 0.00000 0.00000 0.00016 0.00022 2.08840 A16 2.11497 0.00000 0.00000 -0.00409 -0.00426 2.11071 A17 2.06639 0.00000 0.00000 0.00070 0.00082 2.06721 A18 2.11489 0.00002 0.00000 -0.00453 -0.00482 2.11007 A19 2.08828 -0.00001 0.00000 0.00336 0.00350 2.09178 A20 1.73410 -0.00001 0.00000 -0.00348 -0.00409 1.73001 A21 1.77385 0.00000 0.00000 0.00291 0.00330 1.77716 A22 2.11635 -0.00004 0.00000 0.01184 0.01209 2.12845 A23 2.09429 0.00001 0.00000 -0.00230 -0.00221 2.09208 A24 2.00238 0.00003 0.00000 -0.01291 -0.01318 1.98920 A25 1.73387 0.00000 0.00000 0.01096 0.01085 1.74472 A26 1.55127 0.00001 0.00000 -0.00567 -0.00559 1.54568 A27 1.77405 -0.00001 0.00000 0.00518 0.00515 1.77920 A28 0.79628 0.00000 0.00000 0.00265 0.00257 0.79885 A29 2.20909 0.00000 0.00000 0.00570 0.00476 2.21384 A30 1.26930 0.00000 0.00000 -0.02302 -0.02258 1.24673 A31 1.54166 0.00000 0.00000 0.02449 0.02455 1.56621 A32 1.56541 0.00001 0.00000 0.03005 0.03039 1.59580 A33 2.01533 0.00000 0.00000 -0.00642 -0.00696 2.00837 A34 1.47922 -0.00001 0.00000 -0.01339 -0.01330 1.46591 A35 2.11599 0.00000 0.00000 -0.00458 -0.00467 2.11133 A36 2.09441 0.00000 0.00000 0.00175 0.00181 2.09622 A37 2.00261 0.00000 0.00000 -0.00179 -0.00183 2.00077 D1 2.69588 0.00000 0.00000 0.03076 0.03101 2.72690 D2 -0.00049 0.00001 0.00000 0.03568 0.03564 0.03514 D3 -1.80159 0.00000 0.00000 0.05356 0.05362 -1.74797 D4 -0.00040 0.00000 0.00000 0.04530 0.04524 0.04484 D5 -2.69677 0.00001 0.00000 0.05022 0.04986 -2.64691 D6 1.78532 0.00000 0.00000 0.06810 0.06785 1.85316 D7 -1.78634 0.00000 0.00000 0.05360 0.05387 -1.73247 D8 1.80047 0.00001 0.00000 0.05852 0.05849 1.85896 D9 -0.00063 0.00000 0.00000 0.07640 0.07648 0.07585 D10 -1.32988 0.00000 0.00000 0.04049 0.04049 -1.28940 D11 2.25693 0.00001 0.00000 0.04541 0.04511 2.30203 D12 0.45583 0.00000 0.00000 0.06329 0.06309 0.51892 D13 1.23382 0.00001 0.00000 -0.07404 -0.07402 1.15980 D14 -0.92077 0.00001 0.00000 -0.07130 -0.07129 -0.99206 D15 -3.03726 0.00001 0.00000 -0.07365 -0.07358 -3.11084 D16 1.09133 0.00000 0.00000 -0.07091 -0.07085 1.02048 D17 -0.90429 0.00000 0.00000 -0.06908 -0.06892 -0.97320 D18 -3.05889 0.00000 0.00000 -0.06634 -0.06618 -3.12507 D19 0.90534 -0.00001 0.00000 -0.06238 -0.06263 0.84270 D20 -1.21518 -0.00001 0.00000 -0.05755 -0.05769 -1.27287 D21 3.06005 -0.00001 0.00000 -0.05487 -0.05496 3.00510 D22 0.00021 -0.00001 0.00000 0.01830 0.01829 0.01850 D23 2.96453 0.00000 0.00000 0.01559 0.01545 2.97999 D24 -2.96449 -0.00001 0.00000 0.00780 0.00796 -2.95653 D25 -0.00017 0.00000 0.00000 0.00508 0.00512 0.00495 D26 -1.91941 0.00000 0.00000 0.00477 0.00459 -1.91482 D27 2.71610 -0.00001 0.00000 -0.00739 -0.00728 2.70882 D28 -0.01115 0.00000 0.00000 0.00511 0.00504 -0.00611 D29 1.04313 0.00000 0.00000 0.01594 0.01555 1.05868 D30 -0.60455 -0.00001 0.00000 0.00377 0.00368 -0.60087 D31 2.95139 0.00000 0.00000 0.01628 0.01600 2.96738 D32 -1.04298 -0.00001 0.00000 0.01460 0.01472 -1.02826 D33 -0.98379 0.00000 0.00000 0.04564 0.04568 -0.93811 D34 -1.48950 -0.00001 0.00000 0.00216 0.00258 -1.48692 D35 0.60454 0.00000 0.00000 0.01370 0.01378 0.61831 D36 -2.95137 0.00000 0.00000 0.00030 0.00041 -2.95097 D37 1.91915 0.00000 0.00000 0.01157 0.01156 1.93071 D38 1.97834 0.00000 0.00000 0.04261 0.04252 2.02086 D39 1.47263 0.00000 0.00000 -0.00087 -0.00058 1.47205 D40 -2.71652 0.00001 0.00000 0.01067 0.01062 -2.70590 D41 0.01076 0.00000 0.00000 -0.00273 -0.00275 0.00800 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.147304 0.001800 NO RMS Displacement 0.033761 0.001200 NO Predicted change in Energy=-2.156047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422629 -0.250573 -0.031025 2 1 0 -0.648505 -0.572164 0.996454 3 1 0 0.643150 -0.262989 -0.303629 4 6 0 -1.304153 0.594147 -0.683315 5 1 0 -0.948726 1.229399 -1.509909 6 1 0 -2.199321 0.959067 -0.157185 7 1 0 -2.338458 -3.075844 0.204696 8 6 0 -1.997843 -2.373094 -0.571902 9 6 0 -2.936145 -1.530166 -1.172789 10 1 0 -3.983373 -1.585713 -0.835393 11 6 0 -0.641021 -2.201253 -0.793521 12 1 0 -0.249183 -1.856166 -1.759348 13 1 0 0.087485 -2.761699 -0.190461 14 6 0 -2.535726 -0.503521 -2.010928 15 1 0 -1.665933 -0.621534 -2.676111 16 1 0 -3.258882 0.258911 -2.333194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100069 0.000000 3 H 1.100160 1.858542 0.000000 4 C 1.384240 2.147505 2.161211 0.000000 5 H 2.157359 3.101228 2.493271 1.101422 0.000000 6 H 2.153086 2.465883 3.097500 1.100593 1.861969 7 H 3.421712 3.122697 4.130440 3.914995 4.838010 8 C 2.697952 2.742955 3.391071 3.049285 3.867617 9 C 3.042819 3.294947 3.895193 2.723177 3.417410 10 H 3.886966 3.937549 4.841187 3.457331 4.193914 11 C 2.105766 2.420330 2.376123 2.875092 3.518135 12 H 2.365399 3.066360 2.335292 2.876603 3.173688 13 H 2.567369 2.597020 2.562249 3.666233 4.329381 14 C 2.906747 3.551149 3.616349 2.117594 2.402624 15 H 2.946167 3.811211 3.330028 2.362202 2.302252 16 H 3.688345 4.311764 4.429150 2.579816 2.637512 6 7 8 9 10 6 H 0.000000 7 H 4.053495 0.000000 8 C 3.363909 1.101353 0.000000 9 C 2.787588 2.154950 1.397141 0.000000 10 H 3.180993 2.451126 2.152144 1.101638 0.000000 11 C 3.580621 2.154678 1.385500 2.421115 3.398817 12 H 3.780939 3.116112 2.176018 2.769494 3.856295 13 H 4.367458 2.477909 2.155251 3.409396 4.286113 14 C 2.385099 3.400698 2.419797 1.384491 2.156085 15 H 3.021223 3.843823 2.757866 2.167725 3.112621 16 H 2.519505 4.290531 3.408786 2.156733 2.484136 11 12 13 14 15 11 C 0.000000 12 H 1.097927 0.000000 13 H 1.099318 1.842482 0.000000 14 C 2.820334 2.668561 3.910844 0.000000 15 H 2.662725 2.090922 3.719306 1.101333 0.000000 16 H 3.908478 3.723055 4.991348 1.099142 1.852096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.477628 0.624290 -0.280075 2 1 0 1.323970 1.129868 -1.244923 3 1 0 2.066240 1.189312 0.457922 4 6 0 1.424913 -0.757893 -0.226127 5 1 0 1.939833 -1.297544 0.584284 6 1 0 1.263932 -1.333468 -1.150304 7 1 0 -1.784465 1.335503 -1.029099 8 6 0 -1.216680 0.764426 -0.277787 9 6 0 -1.294404 -0.630443 -0.295134 10 1 0 -1.908400 -1.112099 -1.072709 11 6 0 -0.297933 1.416599 0.528553 12 1 0 -0.010293 1.027297 1.514024 13 1 0 -0.136335 2.497579 0.410791 14 6 0 -0.459085 -1.398957 0.497610 15 1 0 -0.158498 -1.058324 1.500880 16 1 0 -0.402621 -2.486251 0.346891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3869825 3.8597842 2.4596778 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0334275439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.862380 Diff= 0.453D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.444012 Diff=-0.542D+01 RMSDP= 0.594D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.076581 Diff=-0.367D+00 RMSDP= 0.255D-02. It= 4 PL= 0.146D-02 DiagD=F ESCF= 3.028237 Diff=-0.483D-01 RMSDP= 0.267D-03. It= 5 PL= 0.598D-03 DiagD=F ESCF= 3.040741 Diff= 0.125D-01 RMSDP= 0.121D-03. It= 6 PL= 0.270D-03 DiagD=F ESCF= 3.040639 Diff=-0.102D-03 RMSDP= 0.103D-03. It= 7 PL= 0.515D-04 DiagD=F ESCF= 3.040588 Diff=-0.515D-04 RMSDP= 0.713D-05. It= 8 PL= 0.281D-04 DiagD=F ESCF= 3.040609 Diff= 0.216D-04 RMSDP= 0.390D-05. It= 9 PL= 0.157D-04 DiagD=F ESCF= 3.040609 Diff=-0.956D-07 RMSDP= 0.489D-05. It= 10 PL= 0.221D-05 DiagD=F ESCF= 3.040609 Diff=-0.946D-07 RMSDP= 0.626D-06. It= 11 PL= 0.143D-05 DiagD=F ESCF= 3.040609 Diff= 0.471D-07 RMSDP= 0.458D-06. 3-point extrapolation. It= 12 PL= 0.935D-06 DiagD=F ESCF= 3.040609 Diff=-0.102D-08 RMSDP= 0.959D-06. It= 13 PL= 0.328D-05 DiagD=F ESCF= 3.040609 Diff=-0.777D-09 RMSDP= 0.562D-06. It= 14 PL= 0.114D-05 DiagD=F ESCF= 3.040609 Diff= 0.143D-08 RMSDP= 0.419D-06. It= 15 PL= 0.770D-06 DiagD=F ESCF= 3.040609 Diff=-0.862D-09 RMSDP= 0.934D-06. It= 16 PL= 0.584D-07 DiagD=F ESCF= 3.040609 Diff=-0.266D-08 RMSDP= 0.876D-07. Energy= 0.111742518917 NIter= 17. Dipole moment= 0.218467 -0.002628 0.048616 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113155 -0.003512121 -0.000217790 2 1 0.000738351 -0.000443653 0.000149526 3 1 -0.000157444 0.000425923 -0.000316907 4 6 -0.003031261 0.000655616 -0.002551837 5 1 -0.000283920 -0.000301895 0.001015893 6 1 0.000533524 0.000352063 -0.000296143 7 1 -0.000000572 0.000205926 0.000092447 8 6 -0.000059021 0.001047896 -0.002677602 9 6 0.001983495 -0.000395142 0.001441929 10 1 -0.000005534 0.000061169 -0.000379719 11 6 -0.000214016 0.001217276 0.004046701 12 1 -0.000622123 0.000457204 -0.002198860 13 1 -0.000387113 -0.000145326 0.000665719 14 6 0.001678300 0.000726783 0.000994212 15 1 -0.000406838 -0.000150066 -0.000172462 16 1 0.000121016 -0.000201652 0.000404892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004046701 RMS 0.001247122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002469276 RMS 0.000599888 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.10393 0.00203 0.00654 0.00923 0.01063 Eigenvalues --- 0.01352 0.01482 0.01676 0.01847 0.01951 Eigenvalues --- 0.02197 0.02344 0.03189 0.03613 0.04089 Eigenvalues --- 0.04412 0.04957 0.05125 0.05962 0.06152 Eigenvalues --- 0.06589 0.07322 0.07967 0.08319 0.09406 Eigenvalues --- 0.10398 0.10880 0.13441 0.31190 0.32716 Eigenvalues --- 0.33409 0.35706 0.37179 0.39056 0.39218 Eigenvalues --- 0.40172 0.40488 0.41682 0.45507 0.54327 Eigenvalues --- 0.64468 0.770011000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00100 -0.00058 -0.13555 0.57807 0.07582 R6 R7 R8 R9 R10 1 -0.00366 -0.00544 0.47029 0.11560 0.13800 R11 R12 R13 R14 R15 1 0.00785 0.08836 -0.09355 0.00904 -0.09836 R16 R17 R18 R19 A1 1 -0.04521 0.00266 -0.00396 0.00564 -0.01215 A2 A3 A4 A5 A6 1 0.01782 -0.01401 -0.04435 0.06223 -0.02253 A7 A8 A9 A10 A11 1 -0.04959 -0.11646 -0.04108 0.06705 0.06349 A12 A13 A14 A15 A16 1 0.09014 -0.04340 -0.03481 0.01443 0.02281 A17 A18 A19 A20 A21 1 -0.05423 0.03431 0.02153 0.03322 -0.01172 A22 A23 A24 A25 A26 1 0.12997 -0.00199 -0.04669 -0.02426 -0.09089 A27 A28 A29 A30 A31 1 -0.00368 -0.03704 -0.03700 -0.07187 -0.00839 A32 A33 A34 A35 A36 1 0.00644 -0.11113 0.00085 0.00072 0.03854 A37 D1 D2 D3 D4 1 0.00729 0.17981 -0.02771 0.06879 0.01660 D5 D6 D7 D8 D9 1 -0.19092 -0.09442 0.09357 -0.11395 -0.01744 D10 D11 D12 D13 D14 1 0.09915 -0.10838 -0.01187 0.02017 0.01434 D15 D16 D17 D18 D19 1 0.00654 0.00072 0.03873 0.03290 -0.02722 D20 D21 D22 D23 D24 1 -0.00880 0.00412 0.02635 0.03852 0.00844 D25 D26 D27 D28 D29 1 0.02061 -0.00558 0.21463 0.00157 0.00787 D30 D31 D32 D33 D34 1 0.22808 0.01502 0.01061 0.00851 0.01953 D35 D36 D37 D38 D39 1 -0.11206 0.01624 0.01525 0.01315 0.02417 D40 D41 1 -0.10742 0.02088 RFO step: Lambda0=1.183801220D-04 Lambda=-3.20785825D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02919904 RMS(Int)= 0.00061433 Iteration 2 RMS(Cart)= 0.00064844 RMS(Int)= 0.00020884 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00020884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07883 0.00012 0.00000 -0.00082 -0.00082 2.07801 R2 2.07900 -0.00008 0.00000 0.00012 0.00012 2.07912 R3 2.61583 0.00180 0.00000 -0.00229 -0.00244 2.61340 R4 3.97932 -0.00247 0.00000 0.02410 0.02404 4.00336 R5 4.46996 0.00002 0.00000 0.00626 0.00620 4.47616 R6 2.08139 -0.00074 0.00000 -0.00260 -0.00247 2.07892 R7 2.07982 -0.00053 0.00000 -0.00202 -0.00193 2.07789 R8 4.00167 -0.00173 0.00000 0.00546 0.00495 4.00662 R9 4.54030 -0.00034 0.00000 -0.01892 -0.01883 4.52147 R10 4.50718 -0.00009 0.00000 0.02945 0.02967 4.53685 R11 2.08126 -0.00007 0.00000 0.00089 0.00089 2.08215 R12 2.64021 -0.00193 0.00000 0.00044 0.00059 2.64080 R13 2.61822 -0.00166 0.00000 -0.00692 -0.00679 2.61142 R14 2.08179 -0.00011 0.00000 0.00038 0.00038 2.08218 R15 2.61631 -0.00052 0.00000 -0.00510 -0.00507 2.61123 R16 2.07478 0.00189 0.00000 0.00527 0.00540 2.08018 R17 2.07741 0.00018 0.00000 -0.00085 -0.00085 2.07656 R18 2.08122 -0.00020 0.00000 -0.00112 -0.00112 2.08010 R19 2.07708 -0.00034 0.00000 -0.00053 -0.00053 2.07655 A1 2.01202 -0.00009 0.00000 -0.00007 -0.00017 2.01185 A2 2.08033 0.00049 0.00000 0.01384 0.01385 2.09418 A3 1.61692 -0.00063 0.00000 -0.02911 -0.02870 1.58821 A4 2.09333 -0.00009 0.00000 -0.03267 -0.03289 2.06044 A5 2.10256 -0.00046 0.00000 -0.00801 -0.00792 2.09464 A6 1.57109 0.00000 0.00000 0.00114 0.00135 1.57244 A7 1.30804 0.00017 0.00000 -0.01950 -0.01909 1.28895 A8 1.90564 0.00069 0.00000 0.01319 0.01250 1.91814 A9 1.68767 -0.00017 0.00000 0.03012 0.02975 1.71742 A10 2.09451 -0.00032 0.00000 -0.00034 -0.00033 2.09419 A11 2.08867 0.00016 0.00000 0.00587 0.00598 2.09465 A12 1.92782 -0.00122 0.00000 -0.00735 -0.00827 1.91954 A13 2.01528 -0.00003 0.00000 -0.00309 -0.00315 2.01213 A14 2.07206 -0.00010 0.00000 -0.00574 -0.00572 2.06633 A15 2.08840 0.00005 0.00000 -0.00023 -0.00020 2.08820 A16 2.11071 0.00004 0.00000 0.00442 0.00429 2.11500 A17 2.06721 0.00005 0.00000 -0.00109 -0.00101 2.06620 A18 2.11007 0.00057 0.00000 0.00544 0.00523 2.11530 A19 2.09178 -0.00059 0.00000 -0.00373 -0.00362 2.08815 A20 1.73001 -0.00009 0.00000 0.00352 0.00304 1.73305 A21 1.77716 -0.00010 0.00000 -0.00331 -0.00302 1.77414 A22 2.12845 -0.00165 0.00000 -0.01265 -0.01249 2.11596 A23 2.09208 0.00026 0.00000 0.00248 0.00255 2.09463 A24 1.98920 0.00116 0.00000 0.01354 0.01335 2.00255 A25 1.74472 -0.00004 0.00000 -0.00953 -0.00961 1.73511 A26 1.54568 0.00034 0.00000 0.00411 0.00416 1.54984 A27 1.77920 -0.00019 0.00000 -0.00525 -0.00527 1.77393 A28 0.79885 -0.00022 0.00000 -0.00265 -0.00272 0.79614 A29 2.21384 -0.00022 0.00000 -0.00389 -0.00456 2.20928 A30 1.24673 0.00022 0.00000 0.01776 0.01807 1.26479 A31 1.56621 0.00014 0.00000 -0.02091 -0.02088 1.54532 A32 1.59580 0.00019 0.00000 -0.02580 -0.02554 1.57026 A33 2.00837 0.00015 0.00000 0.00520 0.00484 2.01321 A34 1.46591 -0.00031 0.00000 0.00984 0.00989 1.47580 A35 2.11133 0.00002 0.00000 0.00490 0.00482 2.11614 A36 2.09622 -0.00009 0.00000 -0.00199 -0.00194 2.09428 A37 2.00077 0.00004 0.00000 0.00194 0.00190 2.00268 D1 2.72690 -0.00028 0.00000 -0.02431 -0.02413 2.70277 D2 0.03514 0.00020 0.00000 -0.02964 -0.02968 0.00546 D3 -1.74797 -0.00022 0.00000 -0.04510 -0.04506 -1.79303 D4 0.04484 -0.00012 0.00000 -0.03848 -0.03853 0.00631 D5 -2.64691 0.00037 0.00000 -0.04381 -0.04408 -2.69100 D6 1.85316 -0.00006 0.00000 -0.05927 -0.05947 1.79370 D7 -1.73247 -0.00037 0.00000 -0.04496 -0.04477 -1.77724 D8 1.85896 0.00011 0.00000 -0.05029 -0.05032 1.80864 D9 0.07585 -0.00031 0.00000 -0.06576 -0.06570 0.01015 D10 -1.28940 -0.00023 0.00000 -0.03339 -0.03337 -1.32276 D11 2.30203 0.00025 0.00000 -0.03873 -0.03892 2.26312 D12 0.51892 -0.00017 0.00000 -0.05419 -0.05430 0.46462 D13 1.15980 0.00062 0.00000 0.06583 0.06581 1.22561 D14 -0.99206 0.00040 0.00000 0.06300 0.06298 -0.92908 D15 -3.11084 0.00051 0.00000 0.06517 0.06522 -3.04562 D16 1.02048 0.00030 0.00000 0.06234 0.06240 1.08288 D17 -0.97320 0.00017 0.00000 0.05990 0.06003 -0.91318 D18 -3.12507 -0.00004 0.00000 0.05707 0.05720 -3.06787 D19 0.84270 -0.00012 0.00000 0.05326 0.05304 0.89575 D20 -1.27287 -0.00020 0.00000 0.04823 0.04811 -1.22476 D21 3.00510 -0.00030 0.00000 0.04570 0.04563 3.05072 D22 0.01850 -0.00032 0.00000 -0.01806 -0.01807 0.00043 D23 2.97999 -0.00019 0.00000 -0.01459 -0.01467 2.96532 D24 -2.95653 -0.00027 0.00000 -0.00729 -0.00718 -2.96371 D25 0.00495 -0.00014 0.00000 -0.00381 -0.00377 0.00118 D26 -1.91482 0.00014 0.00000 -0.00279 -0.00291 -1.91772 D27 2.70882 -0.00032 0.00000 0.00905 0.00913 2.71795 D28 -0.00611 0.00006 0.00000 -0.00353 -0.00358 -0.00969 D29 1.05868 0.00008 0.00000 -0.01418 -0.01445 1.04423 D30 -0.60087 -0.00038 0.00000 -0.00235 -0.00242 -0.60329 D31 2.96738 -0.00001 0.00000 -0.01492 -0.01513 2.95226 D32 -1.02826 -0.00040 0.00000 -0.01316 -0.01306 -1.04133 D33 -0.93811 -0.00021 0.00000 -0.03893 -0.03889 -0.97700 D34 -1.48692 -0.00035 0.00000 -0.00296 -0.00268 -1.48960 D35 0.61831 -0.00002 0.00000 -0.01306 -0.01302 0.60530 D36 -2.95097 -0.00010 0.00000 0.00056 0.00062 -2.95035 D37 1.93071 -0.00020 0.00000 -0.00934 -0.00934 1.92137 D38 2.02086 -0.00001 0.00000 -0.03512 -0.03516 1.98570 D39 1.47205 -0.00015 0.00000 0.00086 0.00105 1.47310 D40 -2.70590 0.00018 0.00000 -0.00925 -0.00929 -2.71519 D41 0.00800 0.00009 0.00000 0.00437 0.00435 0.01235 Item Value Threshold Converged? Maximum Force 0.002469 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.128589 0.001800 NO RMS Displacement 0.029190 0.001200 NO Predicted change in Energy=-1.118345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411983 -0.242239 -0.048235 2 1 0 -0.586903 -0.581709 0.982957 3 1 0 0.639622 -0.245181 -0.371675 4 6 0 -1.322587 0.597367 -0.663388 5 1 0 -0.996560 1.258124 -1.480310 6 1 0 -2.218783 0.929635 -0.119803 7 1 0 -2.359952 -3.059163 0.213510 8 6 0 -2.002983 -2.372721 -0.570955 9 6 0 -2.929685 -1.525913 -1.184970 10 1 0 -3.981424 -1.577212 -0.860518 11 6 0 -0.645434 -2.217521 -0.777446 12 1 0 -0.250379 -1.883030 -1.748924 13 1 0 0.071950 -2.770112 -0.154942 14 6 0 -2.521525 -0.504449 -2.021273 15 1 0 -1.640755 -0.616664 -2.671875 16 1 0 -3.241882 0.257595 -2.349714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099634 0.000000 3 H 1.100225 1.858129 0.000000 4 C 1.382950 2.154508 2.155284 0.000000 5 H 2.154914 3.101691 2.483161 1.100116 0.000000 6 H 2.154747 2.482594 3.100663 1.099570 1.858147 7 H 3.434845 3.142217 4.154321 3.900678 4.833925 8 C 2.709884 2.761820 3.398456 3.048426 3.875932 9 C 3.046114 3.328672 3.878361 2.713509 3.402214 10 H 3.896519 3.989010 4.833978 3.440504 4.163254 11 C 2.118487 2.403815 2.388754 2.897436 3.563343 12 H 2.368682 3.044644 2.317643 2.912110 3.239720 13 H 2.575989 2.553039 2.597018 3.680104 4.373214 14 C 2.900311 3.574092 3.575087 2.120212 2.392660 15 H 2.921226 3.803896 3.260221 2.368358 2.312930 16 H 3.681707 4.342815 4.385373 2.577369 2.607372 6 7 8 9 10 6 H 0.000000 7 H 4.005189 0.000000 8 C 3.340010 1.101824 0.000000 9 C 2.769419 2.152022 1.397453 0.000000 10 H 3.152752 2.445176 2.151955 1.101841 0.000000 11 C 3.579457 2.151727 1.381906 2.421198 3.397900 12 H 3.799965 3.112031 2.167724 2.761206 3.847529 13 H 4.351646 2.476581 2.153215 3.408637 4.283770 14 C 2.400800 3.398078 2.421312 1.381806 2.151622 15 H 3.039446 3.848181 2.762031 2.167709 3.111655 16 H 2.543791 4.283551 3.408433 2.152904 2.476115 11 12 13 14 15 11 C 0.000000 12 H 1.100782 0.000000 13 H 1.098867 1.852456 0.000000 14 C 2.828681 2.670723 3.916955 0.000000 15 H 2.672502 2.094914 3.729028 1.100741 0.000000 16 H 3.916601 3.727238 4.996550 1.098862 1.852491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.456789 -0.687642 -0.255549 2 1 0 -1.299582 -1.232594 -1.197625 3 1 0 -2.004188 -1.241472 0.521704 4 6 0 -1.455561 0.695289 -0.248500 5 1 0 -1.997140 1.241626 0.537924 6 1 0 -1.302562 1.249969 -1.185504 7 1 0 1.839385 -1.230477 -1.054750 8 6 0 1.252887 -0.703231 -0.285304 9 6 0 1.257664 0.694212 -0.287696 10 1 0 1.847464 1.214681 -1.059255 11 6 0 0.378290 -1.414344 0.514110 12 1 0 0.083789 -1.044069 1.508036 13 1 0 0.263696 -2.498290 0.374693 14 6 0 0.389118 1.414314 0.510093 15 1 0 0.094555 1.050817 1.506454 16 1 0 0.280928 2.498221 0.365398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765149 3.8577798 2.4537283 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0000710148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 100.811945 Diff= 0.965D+02 RMSDP= 0.243D+00. It= 2 PL= 0.454D-01 DiagD=T ESCF= 19.998256 Diff=-0.808D+02 RMSDP= 0.456D-01. It= 3 PL= 0.254D-01 DiagD=F ESCF= 6.017997 Diff=-0.140D+02 RMSDP= 0.426D-01. It= 4 PL= 0.644D-02 DiagD=F ESCF= -1.010064 Diff=-0.703D+01 RMSDP= 0.727D-02. It= 5 PL= 0.518D-02 DiagD=F ESCF= 3.117126 Diff= 0.413D+01 RMSDP= 0.342D-02. It= 6 PL= 0.181D-02 DiagD=F ESCF= 3.050826 Diff=-0.663D-01 RMSDP= 0.180D-02. It= 7 PL= 0.524D-03 DiagD=F ESCF= 3.036655 Diff=-0.142D-01 RMSDP= 0.572D-03. It= 8 PL= 0.191D-03 DiagD=F ESCF= 3.039096 Diff= 0.244D-02 RMSDP= 0.386D-03. It= 9 PL= 0.116D-03 DiagD=F ESCF= 3.038402 Diff=-0.694D-03 RMSDP= 0.697D-03. It= 10 PL= 0.737D-04 DiagD=F ESCF= 3.036868 Diff=-0.153D-02 RMSDP= 0.134D-03. It= 11 PL= 0.298D-04 DiagD=F ESCF= 3.037618 Diff= 0.750D-03 RMSDP= 0.726D-04. It= 12 PL= 0.185D-04 DiagD=F ESCF= 3.037592 Diff=-0.254D-04 RMSDP= 0.116D-03. It= 13 PL= 0.159D-04 DiagD=F ESCF= 3.037548 Diff=-0.447D-04 RMSDP= 0.276D-04. 4-point extrapolation. It= 14 PL= 0.622D-05 DiagD=F ESCF= 3.037565 Diff= 0.175D-04 RMSDP= 0.169D-04. It= 15 PL= 0.679D-05 DiagD=F ESCF= 3.037566 Diff= 0.277D-06 RMSDP= 0.660D-04. It= 16 PL= 0.323D-05 DiagD=F ESCF= 3.037551 Diff=-0.144D-04 RMSDP= 0.398D-05. It= 17 PL= 0.678D-05 DiagD=F ESCF= 3.037563 Diff= 0.115D-04 RMSDP= 0.634D-05. It= 18 PL= 0.229D-05 DiagD=F ESCF= 3.037562 Diff=-0.176D-06 RMSDP= 0.778D-05. It= 19 PL= 0.107D-05 DiagD=F ESCF= 3.037562 Diff=-0.210D-06 RMSDP= 0.259D-05. It= 20 PL= 0.656D-06 DiagD=F ESCF= 3.037562 Diff= 0.466D-07 RMSDP= 0.166D-05. 3-point extrapolation. It= 21 PL= 0.439D-06 DiagD=F ESCF= 3.037562 Diff=-0.131D-07 RMSDP= 0.359D-05. It= 22 PL= 0.172D-05 DiagD=F ESCF= 3.037562 Diff=-0.106D-07 RMSDP= 0.181D-05. It= 23 PL= 0.673D-06 DiagD=F ESCF= 3.037562 Diff= 0.204D-07 RMSDP= 0.158D-05. It= 24 PL= 0.415D-06 DiagD=F ESCF= 3.037562 Diff=-0.115D-07 RMSDP= 0.352D-05. It= 25 PL= 0.330D-06 DiagD=F ESCF= 3.037562 Diff=-0.366D-07 RMSDP= 0.428D-06. It= 26 PL= 0.178D-06 DiagD=F ESCF= 3.037562 Diff= 0.228D-07 RMSDP= 0.178D-06. It= 27 PL= 0.631D-07 DiagD=F ESCF= 3.037562 Diff=-0.166D-09 RMSDP= 0.202D-06. It= 28 PL= 0.356D-07 DiagD=F ESCF= 3.037562 Diff=-0.154D-09 RMSDP= 0.721D-07. Energy= 0.111630543912 NIter= 29. Dipole moment= -0.214609 -0.000448 0.049738 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002100 0.000084973 -0.000044614 2 1 0.000024007 0.000003642 0.000006198 3 1 -0.000013559 0.000006709 -0.000031848 4 6 0.000017898 -0.000066248 0.000105676 5 1 0.000010115 0.000043467 -0.000010886 6 1 -0.000037595 -0.000013978 0.000007880 7 1 0.000001112 -0.000015917 -0.000009568 8 6 0.000065322 -0.000012893 0.000017271 9 6 -0.000029313 0.000040440 -0.000001373 10 1 -0.000001151 0.000012124 0.000011473 11 6 -0.000060225 -0.000039932 -0.000017579 12 1 0.000004606 -0.000018917 0.000001234 13 1 -0.000017743 0.000003869 0.000022799 14 6 0.000020831 -0.000036327 -0.000057183 15 1 0.000009126 -0.000003552 0.000006425 16 1 0.000008671 0.000012540 -0.000005905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105676 RMS 0.000032528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067242 RMS 0.000014466 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.10394 0.00202 0.00781 0.00923 0.01067 Eigenvalues --- 0.01315 0.01561 0.01691 0.01814 0.01925 Eigenvalues --- 0.02198 0.02356 0.03198 0.03614 0.04136 Eigenvalues --- 0.04421 0.04936 0.05074 0.05963 0.06163 Eigenvalues --- 0.06560 0.07309 0.08005 0.08397 0.09452 Eigenvalues --- 0.10389 0.10894 0.13439 0.31135 0.32653 Eigenvalues --- 0.33444 0.35706 0.37177 0.39081 0.39256 Eigenvalues --- 0.40171 0.40493 0.41682 0.45758 0.54354 Eigenvalues --- 0.64502 0.771021000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00088 -0.00065 -0.13575 0.57945 0.07445 R6 R7 R8 R9 R10 1 -0.00354 -0.00509 0.46776 0.11810 0.14101 R11 R12 R13 R14 R15 1 0.00773 0.08952 -0.09717 0.00881 -0.09991 R16 R17 R18 R19 A1 1 -0.04310 0.00268 -0.00364 0.00561 -0.01305 A2 A3 A4 A5 A6 1 0.01478 -0.01170 -0.04467 0.06293 -0.02350 A7 A8 A9 A10 A11 1 -0.04676 -0.11580 -0.04111 0.06900 0.06141 A12 A13 A14 A15 A16 1 0.08704 -0.04534 -0.03482 0.01440 0.02238 A17 A18 A19 A20 A21 1 -0.05504 0.03370 0.02310 0.03009 -0.00940 A22 A23 A24 A25 A26 1 0.12858 0.00012 -0.04891 -0.02673 -0.08908 A27 A28 A29 A30 A31 1 -0.00383 -0.03790 -0.04013 -0.06527 -0.01190 A32 A33 A34 A35 A36 1 -0.00028 -0.10715 0.00258 0.00145 0.03852 A37 D1 D2 D3 D4 1 0.00571 0.18130 -0.02489 0.07228 0.01960 D5 D6 D7 D8 D9 1 -0.18660 -0.08942 0.09546 -0.11074 -0.01356 D10 D11 D12 D13 D14 1 0.09596 -0.11024 -0.01307 0.01763 0.00992 D15 D16 D17 D18 D19 1 0.00399 -0.00371 0.03578 0.02808 -0.01868 D20 D21 D22 D23 D24 1 -0.00192 0.01189 0.03387 0.04733 0.01997 D25 D26 D27 D28 D29 1 0.03343 -0.00614 0.21599 0.00264 0.00303 D30 D31 D32 D33 D34 1 0.22516 0.01181 -0.00107 -0.00900 0.00725 D35 D36 D37 D38 D39 1 -0.12326 0.00691 0.00481 -0.00312 0.01313 D40 D41 1 -0.11738 0.01279 RFO step: Lambda0=2.104841773D-08 Lambda=-3.35195770D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00452621 RMS(Int)= 0.00001508 Iteration 2 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07801 0.00000 0.00000 -0.00002 -0.00002 2.07799 R2 2.07912 0.00000 0.00000 -0.00004 -0.00004 2.07908 R3 2.61340 -0.00007 0.00000 -0.00001 -0.00001 2.61339 R4 4.00336 0.00003 0.00000 0.00134 0.00134 4.00470 R5 4.47616 0.00001 0.00000 0.00074 0.00073 4.47689 R6 2.07892 0.00003 0.00000 0.00018 0.00019 2.07911 R7 2.07789 0.00002 0.00000 0.00007 0.00008 2.07797 R8 4.00662 0.00001 0.00000 -0.00228 -0.00230 4.00433 R9 4.52147 0.00000 0.00000 -0.00346 -0.00346 4.51801 R10 4.53685 0.00001 0.00000 0.00182 0.00182 4.53868 R11 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 R12 2.64080 0.00004 0.00000 0.00000 0.00000 2.64080 R13 2.61142 -0.00005 0.00000 0.00003 0.00003 2.61146 R14 2.08218 0.00000 0.00000 -0.00003 -0.00003 2.08215 R15 2.61123 0.00000 0.00000 0.00026 0.00026 2.61150 R16 2.08018 0.00000 0.00000 -0.00013 -0.00012 2.08006 R17 2.07656 0.00000 0.00000 0.00003 0.00003 2.07659 R18 2.08010 0.00000 0.00000 0.00004 0.00004 2.08014 R19 2.07655 0.00000 0.00000 0.00002 0.00002 2.07657 A1 2.01185 0.00001 0.00000 0.00014 0.00014 2.01200 A2 2.09418 0.00001 0.00000 0.00031 0.00031 2.09448 A3 1.58821 -0.00001 0.00000 -0.00235 -0.00234 1.58587 A4 2.06044 -0.00001 0.00000 -0.00334 -0.00335 2.05709 A5 2.09464 -0.00002 0.00000 -0.00048 -0.00048 2.09416 A6 1.57244 0.00001 0.00000 0.00177 0.00177 1.57421 A7 1.28895 0.00000 0.00000 -0.00158 -0.00157 1.28737 A8 1.91814 0.00000 0.00000 0.00064 0.00062 1.91876 A9 1.71742 0.00001 0.00000 0.00429 0.00428 1.72170 A10 2.09419 0.00000 0.00000 -0.00015 -0.00015 2.09403 A11 2.09465 0.00001 0.00000 0.00006 0.00006 2.09472 A12 1.91954 0.00001 0.00000 -0.00068 -0.00070 1.91884 A13 2.01213 0.00000 0.00000 -0.00013 -0.00013 2.01200 A14 2.06633 0.00001 0.00000 0.00012 0.00012 2.06645 A15 2.08820 0.00000 0.00000 0.00006 0.00006 2.08826 A16 2.11500 -0.00001 0.00000 -0.00007 -0.00007 2.11493 A17 2.06620 0.00001 0.00000 0.00021 0.00022 2.06642 A18 2.11530 0.00000 0.00000 -0.00034 -0.00035 2.11495 A19 2.08815 0.00000 0.00000 0.00007 0.00007 2.08822 A20 1.73305 0.00001 0.00000 0.00083 0.00083 1.73387 A21 1.77414 0.00000 0.00000 -0.00038 -0.00037 1.77377 A22 2.11596 0.00002 0.00000 0.00036 0.00037 2.11633 A23 2.09463 -0.00001 0.00000 -0.00039 -0.00039 2.09424 A24 2.00255 -0.00001 0.00000 -0.00007 -0.00007 2.00248 A25 1.73511 -0.00001 0.00000 -0.00119 -0.00119 1.73391 A26 1.54984 0.00000 0.00000 0.00129 0.00129 1.55113 A27 1.77393 0.00000 0.00000 0.00000 0.00000 1.77393 A28 0.79614 0.00001 0.00000 0.00017 0.00017 0.79630 A29 2.20928 0.00000 0.00000 -0.00021 -0.00023 2.20905 A30 1.26479 0.00000 0.00000 0.00421 0.00422 1.26901 A31 1.54532 -0.00001 0.00000 -0.00361 -0.00361 1.54172 A32 1.57026 -0.00002 0.00000 -0.00462 -0.00461 1.56565 A33 2.01321 0.00000 0.00000 0.00202 0.00201 2.01522 A34 1.47580 0.00000 0.00000 0.00310 0.00310 1.47891 A35 2.11614 0.00000 0.00000 -0.00015 -0.00015 2.11599 A36 2.09428 0.00000 0.00000 0.00028 0.00028 2.09456 A37 2.00268 0.00000 0.00000 -0.00014 -0.00014 2.00253 D1 2.70277 -0.00001 0.00000 -0.00641 -0.00640 2.69637 D2 0.00546 -0.00001 0.00000 -0.00580 -0.00580 -0.00033 D3 -1.79303 -0.00002 0.00000 -0.00798 -0.00798 -1.80101 D4 0.00631 -0.00001 0.00000 -0.00638 -0.00638 -0.00007 D5 -2.69100 -0.00001 0.00000 -0.00576 -0.00577 -2.69677 D6 1.79370 -0.00002 0.00000 -0.00795 -0.00795 1.78574 D7 -1.77724 -0.00002 0.00000 -0.00879 -0.00878 -1.78602 D8 1.80864 -0.00002 0.00000 -0.00817 -0.00817 1.80047 D9 0.01015 -0.00003 0.00000 -0.01036 -0.01035 -0.00021 D10 -1.32276 -0.00001 0.00000 -0.00694 -0.00694 -1.32971 D11 2.26312 -0.00002 0.00000 -0.00633 -0.00633 2.25678 D12 0.46462 -0.00002 0.00000 -0.00851 -0.00852 0.45610 D13 1.22561 0.00001 0.00000 0.00794 0.00794 1.23355 D14 -0.92908 0.00002 0.00000 0.00819 0.00819 -0.92089 D15 -3.04562 0.00002 0.00000 0.00809 0.00809 -3.03753 D16 1.08288 0.00002 0.00000 0.00834 0.00834 1.09122 D17 -0.91318 0.00000 0.00000 0.00847 0.00847 -0.90470 D18 -3.06787 0.00001 0.00000 0.00873 0.00873 -3.05914 D19 0.89575 0.00002 0.00000 0.00927 0.00926 0.90501 D20 -1.22476 0.00002 0.00000 0.00928 0.00928 -1.21548 D21 3.05072 0.00002 0.00000 0.00914 0.00914 3.05987 D22 0.00043 0.00000 0.00000 -0.00026 -0.00026 0.00017 D23 2.96532 0.00000 0.00000 -0.00067 -0.00067 2.96464 D24 -2.96371 0.00000 0.00000 -0.00095 -0.00095 -2.96466 D25 0.00118 0.00000 0.00000 -0.00137 -0.00136 -0.00019 D26 -1.91772 -0.00001 0.00000 -0.00175 -0.00175 -1.91947 D27 2.71795 0.00000 0.00000 -0.00209 -0.00209 2.71586 D28 -0.00969 -0.00001 0.00000 -0.00180 -0.00180 -0.01149 D29 1.04423 0.00000 0.00000 -0.00104 -0.00105 1.04318 D30 -0.60329 0.00000 0.00000 -0.00138 -0.00138 -0.60467 D31 2.95226 -0.00001 0.00000 -0.00109 -0.00109 2.95117 D32 -1.04133 -0.00001 0.00000 -0.00175 -0.00175 -1.04307 D33 -0.97700 -0.00001 0.00000 -0.00660 -0.00660 -0.98360 D34 -1.48960 -0.00001 0.00000 -0.00018 -0.00016 -1.48976 D35 0.60530 -0.00001 0.00000 -0.00100 -0.00099 0.60430 D36 -2.95035 0.00000 0.00000 -0.00106 -0.00105 -2.95140 D37 1.92137 0.00000 0.00000 -0.00215 -0.00215 1.91922 D38 1.98570 -0.00001 0.00000 -0.00700 -0.00701 1.97869 D39 1.47310 -0.00001 0.00000 -0.00058 -0.00057 1.47253 D40 -2.71519 -0.00001 0.00000 -0.00140 -0.00140 -2.71659 D41 0.01235 0.00000 0.00000 -0.00146 -0.00146 0.01089 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.018228 0.001800 NO RMS Displacement 0.004526 0.001200 NO Predicted change in Energy=-1.664262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409980 -0.241380 -0.051304 2 1 0 -0.577888 -0.581646 0.980782 3 1 0 0.639560 -0.242007 -0.381321 4 6 0 -1.325678 0.596827 -0.660766 5 1 0 -1.004176 1.262771 -1.475401 6 1 0 -2.222022 0.923029 -0.113677 7 1 0 -2.362939 -3.057519 0.214532 8 6 0 -2.004455 -2.372121 -0.570159 9 6 0 -2.929590 -1.525061 -1.186186 10 1 0 -3.981879 -1.575082 -0.863368 11 6 0 -0.646540 -2.218799 -0.775761 12 1 0 -0.249865 -1.887437 -1.747580 13 1 0 0.069386 -2.770739 -0.150976 14 6 0 -2.518877 -0.504316 -2.022350 15 1 0 -1.636386 -0.617493 -2.670484 16 1 0 -3.237932 0.257781 -2.353544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099624 0.000000 3 H 1.100202 1.858186 0.000000 4 C 1.382946 2.154685 2.154969 0.000000 5 H 2.154900 3.101037 2.482587 1.100216 0.000000 6 H 2.154817 2.482955 3.101225 1.099613 1.858189 7 H 3.437347 3.146982 4.158984 3.898244 4.833944 8 C 2.711387 2.765197 3.400568 3.046901 3.877172 9 C 3.047004 3.334109 3.877224 2.711275 3.400422 10 H 3.898291 3.996868 4.833958 3.437098 4.158690 11 C 2.119194 2.402171 2.391096 2.898655 3.569135 12 H 2.369070 3.042474 2.316286 2.917209 3.250673 13 H 2.576311 2.547933 2.602429 3.680569 4.379022 14 C 2.898552 3.576621 3.568964 2.118998 2.390830 15 H 2.916442 3.801768 3.249797 2.368560 2.315880 16 H 3.680596 4.347206 4.378858 2.576270 2.602077 6 7 8 9 10 6 H 0.000000 7 H 3.996541 0.000000 8 C 3.333726 1.101826 0.000000 9 C 2.764792 2.152100 1.397453 0.000000 10 H 3.146378 2.445496 2.152079 1.101828 0.000000 11 C 3.576532 2.151781 1.381924 2.421165 3.398019 12 H 3.802337 3.111922 2.167908 2.761775 3.848028 13 H 4.346937 2.476297 2.153005 3.408406 4.283672 14 C 2.401764 3.398058 2.421195 1.381946 2.151779 15 H 3.041947 3.847717 2.761442 2.167763 3.111910 16 H 2.547869 4.283905 3.408565 2.153212 2.476584 11 12 13 14 15 11 C 0.000000 12 H 1.100719 0.000000 13 H 1.098883 1.852373 0.000000 14 C 2.828265 2.671505 3.916353 0.000000 15 H 2.670945 2.094504 3.727472 1.100763 0.000000 16 H 3.916396 3.727961 4.996158 1.098873 1.852432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.455805 -0.691864 -0.252064 2 1 0 -1.300472 -1.241811 -1.191534 3 1 0 -2.000732 -1.241786 0.529655 4 6 0 -1.456084 0.691082 -0.252184 5 1 0 -2.001335 1.240800 0.529472 6 1 0 -1.300685 1.241144 -1.191561 7 1 0 1.843578 -1.222165 -1.057178 8 6 0 1.255353 -0.698349 -0.286705 9 6 0 1.254960 0.699104 -0.286604 10 1 0 1.842769 1.223331 -1.057119 11 6 0 0.384088 -1.414043 0.512290 12 1 0 0.089954 -1.047550 1.507655 13 1 0 0.272839 -2.497992 0.370088 14 6 0 0.383136 1.414222 0.512335 15 1 0 0.088950 1.046954 1.507447 16 1 0 0.271246 2.498165 0.370670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767404 3.8582981 2.4542512 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0038061148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788698 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427554 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070857 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025926 Diff=-0.449D-01 RMSDP= 0.245D-03. It= 5 PL= 0.546D-03 DiagD=F ESCF= 3.037704 Diff= 0.118D-01 RMSDP= 0.132D-03. It= 6 PL= 0.237D-03 DiagD=F ESCF= 3.037598 Diff=-0.105D-03 RMSDP= 0.152D-03. It= 7 PL= 0.597D-04 DiagD=F ESCF= 3.037507 Diff=-0.919D-04 RMSDP= 0.423D-04. It= 8 PL= 0.334D-04 DiagD=F ESCF= 3.037531 Diff= 0.246D-04 RMSDP= 0.319D-04. 3-point extrapolation. It= 9 PL= 0.199D-04 DiagD=F ESCF= 3.037526 Diff=-0.504D-05 RMSDP= 0.609D-04. It= 10 PL= 0.651D-04 DiagD=F ESCF= 3.037521 Diff=-0.498D-05 RMSDP= 0.406D-04. It= 11 PL= 0.246D-04 DiagD=F ESCF= 3.037530 Diff= 0.905D-05 RMSDP= 0.306D-04. It= 12 PL= 0.155D-04 DiagD=F ESCF= 3.037526 Diff=-0.461D-05 RMSDP= 0.643D-04. 3-point extrapolation. It= 13 PL= 0.262D-05 DiagD=F ESCF= 3.037513 Diff=-0.130D-04 RMSDP= 0.746D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037521 Diff= 0.810D-05 RMSDP= 0.545D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037520 Diff=-0.110D-05 RMSDP= 0.116D-04. It= 16 PL= 0.672D-06 DiagD=F ESCF= 3.037519 Diff=-0.423D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.444D-06 DiagD=F ESCF= 3.037519 Diff= 0.237D-06 RMSDP= 0.989D-06. It= 18 PL= 0.416D-06 DiagD=F ESCF= 3.037519 Diff= 0.147D-07 RMSDP= 0.682D-06. It= 19 PL= 0.206D-06 DiagD=F ESCF= 3.037519 Diff=-0.229D-07 RMSDP= 0.516D-06. It= 20 PL= 0.149D-06 DiagD=F ESCF= 3.037519 Diff=-0.133D-08 RMSDP= 0.391D-06. 3-point extrapolation. It= 21 PL= 0.122D-06 DiagD=F ESCF= 3.037519 Diff=-0.759D-09 RMSDP= 0.111D-05. It= 22 PL= 0.519D-06 DiagD=F ESCF= 3.037519 Diff=-0.256D-09 RMSDP= 0.444D-06. It= 23 PL= 0.137D-06 DiagD=F ESCF= 3.037519 Diff= 0.558D-09 RMSDP= 0.335D-06. It= 24 PL= 0.953D-07 DiagD=F ESCF= 3.037519 Diff=-0.563D-09 RMSDP= 0.910D-06. It= 25 PL= 0.347D-07 DiagD=F ESCF= 3.037519 Diff=-0.242D-08 RMSDP= 0.339D-07. Energy= 0.111628968084 NIter= 26. Dipole moment= -0.214656 -0.000033 0.049773 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005416 -0.000070458 0.000012173 2 1 0.000004707 -0.000001767 0.000001474 3 1 0.000000354 -0.000007466 -0.000000666 4 6 -0.000042242 0.000006976 -0.000066332 5 1 -0.000009218 0.000006760 0.000000254 6 1 0.000012344 0.000013089 0.000023442 7 1 0.000004302 0.000009190 0.000002508 8 6 -0.000016955 0.000023516 -0.000056639 9 6 0.000020335 0.000009602 0.000002907 10 1 0.000002606 -0.000002215 -0.000007558 11 6 0.000017428 0.000018405 0.000071297 12 1 -0.000012108 0.000019368 -0.000014623 13 1 0.000001072 -0.000002733 0.000002455 14 6 0.000030146 -0.000004611 0.000027321 15 1 -0.000008392 -0.000007933 -0.000012795 16 1 -0.000009794 -0.000009724 0.000014782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071297 RMS 0.000023301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047424 RMS 0.000011039 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.10228 0.00207 0.00789 0.00980 0.00997 Eigenvalues --- 0.01327 0.01552 0.01762 0.01817 0.02004 Eigenvalues --- 0.02126 0.02396 0.03233 0.03683 0.04198 Eigenvalues --- 0.04400 0.05051 0.05142 0.05965 0.06192 Eigenvalues --- 0.06585 0.07312 0.08081 0.08511 0.09488 Eigenvalues --- 0.10424 0.10906 0.13479 0.31145 0.32649 Eigenvalues --- 0.33463 0.35707 0.37178 0.39089 0.39289 Eigenvalues --- 0.40174 0.40498 0.41686 0.45933 0.54415 Eigenvalues --- 0.64600 0.771481000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00079 -0.00081 -0.13735 0.58229 0.08238 R6 R7 R8 R9 R10 1 -0.00389 -0.00446 0.46914 0.12004 0.15627 R11 R12 R13 R14 R15 1 0.00751 0.09154 -0.10225 0.00839 -0.10145 R16 R17 R18 R19 A1 1 -0.04106 0.00133 -0.00324 0.00533 -0.01281 A2 A3 A4 A5 A6 1 0.01736 -0.02046 -0.05334 0.05949 -0.02411 A7 A8 A9 A10 A11 1 -0.04393 -0.10566 -0.03553 0.06903 0.06123 A12 A13 A14 A15 A16 1 0.07724 -0.04388 -0.03407 0.01332 0.02307 A17 A18 A19 A20 A21 1 -0.05462 0.03428 0.02279 0.02611 -0.00924 A22 A23 A24 A25 A26 1 0.12107 0.00524 -0.04609 -0.02608 -0.08165 A27 A28 A29 A30 A31 1 -0.01385 -0.03910 -0.04008 -0.05942 -0.01835 A32 A33 A34 A35 A36 1 0.00133 -0.10138 -0.00762 0.00109 0.03808 A37 D1 D2 D3 D4 1 0.00735 0.19317 -0.01636 0.07822 0.03303 D5 D6 D7 D8 D9 1 -0.17651 -0.08193 0.10453 -0.10500 -0.01042 D10 D11 D12 D13 D14 1 0.10265 -0.10688 -0.01230 0.01784 0.00601 D15 D16 D17 D18 D19 1 0.00436 -0.00747 0.03419 0.02236 -0.01904 D20 D21 D22 D23 D24 1 -0.00335 0.00797 0.03894 0.05682 0.02279 D25 D26 D27 D28 D29 1 0.04067 -0.01603 0.20723 -0.00780 -0.00438 D30 D31 D32 D33 D34 1 0.21888 0.00385 -0.00983 -0.01621 -0.00055 D35 D36 D37 D38 D39 1 -0.12284 0.01010 0.00058 -0.00581 0.00986 D40 D41 1 -0.11243 0.02051 RFO step: Lambda0=2.752146089D-08 Lambda=-1.03219621D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021768 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07798 R2 2.07908 0.00000 0.00000 0.00000 0.00000 2.07909 R3 2.61339 0.00005 0.00000 -0.00003 -0.00003 2.61336 R4 4.00470 -0.00004 0.00000 0.00014 0.00014 4.00484 R5 4.47689 -0.00001 0.00000 -0.00051 -0.00051 4.47639 R6 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R7 2.07797 0.00000 0.00000 0.00003 0.00003 2.07800 R8 4.00433 -0.00002 0.00000 0.00037 0.00037 4.00469 R9 4.51801 -0.00001 0.00000 -0.00004 -0.00004 4.51798 R10 4.53868 0.00001 0.00000 0.00082 0.00082 4.53950 R11 2.08215 -0.00001 0.00000 0.00001 0.00001 2.08216 R12 2.64080 -0.00003 0.00000 0.00002 0.00002 2.64082 R13 2.61146 -0.00001 0.00000 -0.00010 -0.00010 2.61136 R14 2.08215 0.00000 0.00000 0.00000 0.00000 2.08216 R15 2.61150 -0.00003 0.00000 -0.00014 -0.00014 2.61136 R16 2.08006 0.00002 0.00000 0.00006 0.00006 2.08012 R17 2.07659 0.00000 0.00000 -0.00003 -0.00003 2.07656 R18 2.08014 0.00000 0.00000 -0.00001 -0.00001 2.08013 R19 2.07657 0.00000 0.00000 0.00001 0.00001 2.07657 A1 2.01200 0.00000 0.00000 -0.00002 -0.00002 2.01198 A2 2.09448 0.00000 0.00000 0.00008 0.00008 2.09456 A3 1.58587 0.00000 0.00000 -0.00006 -0.00006 1.58582 A4 2.05709 0.00001 0.00000 0.00004 0.00004 2.05712 A5 2.09416 0.00001 0.00000 0.00007 0.00007 2.09423 A6 1.57421 -0.00001 0.00000 -0.00035 -0.00035 1.57385 A7 1.28737 0.00000 0.00000 -0.00028 -0.00028 1.28709 A8 1.91876 0.00001 0.00000 0.00009 0.00009 1.91885 A9 1.72170 0.00000 0.00000 -0.00007 -0.00007 1.72163 A10 2.09403 0.00001 0.00000 0.00022 0.00022 2.09425 A11 2.09472 -0.00002 0.00000 -0.00022 -0.00022 2.09450 A12 1.91884 -0.00001 0.00000 0.00000 0.00000 1.91884 A13 2.01200 0.00000 0.00000 -0.00003 -0.00003 2.01197 A14 2.06645 -0.00001 0.00000 -0.00010 -0.00010 2.06635 A15 2.08826 -0.00001 0.00000 -0.00009 -0.00009 2.08817 A16 2.11493 0.00001 0.00000 0.00014 0.00014 2.11507 A17 2.06642 0.00000 0.00000 -0.00007 -0.00007 2.06635 A18 2.11495 0.00001 0.00000 0.00011 0.00011 2.11506 A19 2.08822 -0.00001 0.00000 -0.00003 -0.00003 2.08819 A20 1.73387 0.00000 0.00000 0.00004 0.00004 1.73391 A21 1.77377 0.00000 0.00000 0.00005 0.00005 1.77382 A22 2.11633 -0.00003 0.00000 -0.00026 -0.00026 2.11607 A23 2.09424 0.00001 0.00000 0.00015 0.00015 2.09440 A24 2.00248 0.00002 0.00000 0.00020 0.00020 2.00267 A25 1.73391 0.00000 0.00000 0.00004 0.00004 1.73395 A26 1.55113 0.00001 0.00000 0.00004 0.00004 1.55117 A27 1.77393 0.00000 0.00000 -0.00011 -0.00011 1.77382 A28 0.79630 0.00000 0.00000 -0.00007 -0.00007 0.79623 A29 2.20905 0.00000 0.00000 0.00003 0.00003 2.20909 A30 1.26901 0.00001 0.00000 -0.00008 -0.00008 1.26893 A31 1.54172 0.00000 0.00000 0.00009 0.00009 1.54180 A32 1.56565 0.00000 0.00000 0.00016 0.00016 1.56581 A33 2.01522 0.00001 0.00000 -0.00008 -0.00008 2.01514 A34 1.47891 0.00000 0.00000 -0.00022 -0.00022 1.47869 A35 2.11599 0.00000 0.00000 0.00011 0.00011 2.11611 A36 2.09456 -0.00001 0.00000 -0.00024 -0.00024 2.09433 A37 2.00253 0.00001 0.00000 0.00014 0.00014 2.00267 D1 2.69637 0.00000 0.00000 0.00032 0.00032 2.69669 D2 -0.00033 0.00001 0.00000 0.00040 0.00040 0.00006 D3 -1.80101 0.00000 0.00000 0.00018 0.00018 -1.80083 D4 -0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00007 D5 -2.69677 0.00000 0.00000 0.00007 0.00007 -2.69669 D6 1.78574 0.00000 0.00000 -0.00015 -0.00015 1.78560 D7 -1.78602 0.00000 0.00000 0.00035 0.00035 -1.78567 D8 1.80047 0.00001 0.00000 0.00043 0.00043 1.80089 D9 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D10 -1.32971 0.00000 0.00000 0.00036 0.00036 -1.32934 D11 2.25678 0.00001 0.00000 0.00044 0.00044 2.25722 D12 0.45610 0.00000 0.00000 0.00022 0.00022 0.45632 D13 1.23355 0.00001 0.00000 0.00013 0.00013 1.23368 D14 -0.92089 0.00000 0.00000 -0.00007 -0.00007 -0.92096 D15 -3.03753 0.00001 0.00000 0.00011 0.00011 -3.03742 D16 1.09122 0.00000 0.00000 -0.00009 -0.00009 1.09113 D17 -0.90470 0.00001 0.00000 0.00005 0.00005 -0.90466 D18 -3.05914 0.00000 0.00000 -0.00015 -0.00015 -3.05929 D19 0.90501 -0.00001 0.00000 -0.00034 -0.00034 0.90467 D20 -1.21548 -0.00001 0.00000 -0.00047 -0.00047 -1.21595 D21 3.05987 -0.00002 0.00000 -0.00062 -0.00062 3.05925 D22 0.00017 0.00000 0.00000 -0.00015 -0.00015 0.00002 D23 2.96464 0.00000 0.00000 -0.00008 -0.00008 2.96456 D24 -2.96466 0.00000 0.00000 0.00012 0.00012 -2.96453 D25 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D26 -1.91947 0.00000 0.00000 0.00004 0.00004 -1.91943 D27 2.71586 0.00000 0.00000 0.00050 0.00050 2.71635 D28 -0.01149 0.00000 0.00000 0.00020 0.00020 -0.01130 D29 1.04318 0.00000 0.00000 -0.00024 -0.00024 1.04295 D30 -0.60467 0.00000 0.00000 0.00022 0.00022 -0.60445 D31 2.95117 0.00000 0.00000 -0.00008 -0.00008 2.95108 D32 -1.04307 0.00000 0.00000 0.00008 0.00008 -1.04300 D33 -0.98360 -0.00001 0.00000 0.00019 0.00019 -0.98341 D34 -1.48976 0.00000 0.00000 0.00012 0.00012 -1.48964 D35 0.60430 0.00001 0.00000 0.00018 0.00018 0.60448 D36 -2.95140 0.00000 0.00000 0.00027 0.00027 -2.95113 D37 1.91922 0.00000 0.00000 0.00014 0.00014 1.91936 D38 1.97869 0.00000 0.00000 0.00025 0.00025 1.97895 D39 1.47253 0.00000 0.00000 0.00019 0.00019 1.47271 D40 -2.71659 0.00001 0.00000 0.00024 0.00024 -2.71635 D41 0.01089 0.00000 0.00000 0.00033 0.00033 0.01122 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-3.784961D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1192 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3691 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R8 R(4,14) 2.119 -DE/DX = 0.0 ! ! R9 R(5,14) 2.3908 -DE/DX = 0.0 ! ! R10 R(6,14) 2.4018 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3975 -DE/DX = 0.0 ! ! R13 R(8,11) 1.3819 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3819 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1007 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2789 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0051 -DE/DX = 0.0 ! ! A3 A(2,1,11) 90.8639 -DE/DX = 0.0 ! ! A4 A(2,1,12) 117.8625 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9867 -DE/DX = 0.0 ! ! A6 A(3,1,11) 90.1955 -DE/DX = 0.0 ! ! A7 A(3,1,12) 73.7611 -DE/DX = 0.0 ! ! A8 A(4,1,11) 109.937 -DE/DX = 0.0 ! ! A9 A(4,1,12) 98.6463 -DE/DX = 0.0 ! ! A10 A(1,4,5) 119.9792 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.0184 -DE/DX = 0.0 ! ! A12 A(1,4,14) 109.9414 -DE/DX = 0.0 ! ! A13 A(5,4,6) 115.2791 -DE/DX = 0.0 ! ! A14 A(7,8,9) 118.399 -DE/DX = 0.0 ! ! A15 A(7,8,11) 119.6483 -DE/DX = 0.0 ! ! A16 A(9,8,11) 121.1766 -DE/DX = 0.0 ! ! A17 A(8,9,10) 118.397 -DE/DX = 0.0 ! ! A18 A(8,9,14) 121.1775 -DE/DX = 0.0 ! ! A19 A(10,9,14) 119.6462 -DE/DX = 0.0 ! ! A20 A(1,11,8) 99.3435 -DE/DX = 0.0 ! ! A21 A(1,11,13) 101.6293 -DE/DX = 0.0 ! ! A22 A(8,11,12) 121.2567 -DE/DX = 0.0 ! ! A23 A(8,11,13) 119.9912 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.7336 -DE/DX = 0.0 ! ! A25 A(4,14,9) 99.3458 -DE/DX = 0.0 ! ! A26 A(4,14,15) 88.873 -DE/DX = 0.0 ! ! A27 A(4,14,16) 101.6386 -DE/DX = 0.0 ! ! A28 A(5,14,6) 45.6248 -DE/DX = 0.0 ! ! A29 A(5,14,9) 126.5695 -DE/DX = 0.0 ! ! A30 A(5,14,15) 72.7089 -DE/DX = 0.0 ! ! A31 A(5,14,16) 88.3338 -DE/DX = 0.0 ! ! A32 A(6,14,9) 89.7051 -DE/DX = 0.0 ! ! A33 A(6,14,15) 115.4633 -DE/DX = 0.0 ! ! A34 A(6,14,16) 84.7351 -DE/DX = 0.0 ! ! A35 A(9,14,15) 121.2375 -DE/DX = 0.0 ! ! A36 A(9,14,16) 120.0097 -DE/DX = 0.0 ! ! A37 A(15,14,16) 114.7366 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 154.4904 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0191 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -103.1902 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0038 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -154.5133 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) 102.3155 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -102.3312 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 103.1593 -DE/DX = 0.0 ! ! D9 D(11,1,4,14) -0.0119 -DE/DX = 0.0 ! ! D10 D(12,1,4,5) -76.1865 -DE/DX = 0.0 ! ! D11 D(12,1,4,6) 129.304 -DE/DX = 0.0 ! ! D12 D(12,1,4,14) 26.1329 -DE/DX = 0.0 ! ! D13 D(2,1,11,8) 70.6771 -DE/DX = 0.0 ! ! D14 D(2,1,11,13) -52.7631 -DE/DX = 0.0 ! ! D15 D(3,1,11,8) -174.0375 -DE/DX = 0.0 ! ! D16 D(3,1,11,13) 62.5223 -DE/DX = 0.0 ! ! D17 D(4,1,11,8) -51.8357 -DE/DX = 0.0 ! ! D18 D(4,1,11,13) -175.2759 -DE/DX = 0.0 ! ! D19 D(1,4,14,9) 51.8533 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -69.6419 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 175.3174 -DE/DX = 0.0 ! ! D22 D(7,8,9,10) 0.0099 -DE/DX = 0.0 ! ! D23 D(7,8,9,14) 169.8616 -DE/DX = 0.0 ! ! D24 D(11,8,9,10) -169.8625 -DE/DX = 0.0 ! ! D25 D(11,8,9,14) -0.0108 -DE/DX = 0.0 ! ! D26 D(7,8,11,1) -109.9778 -DE/DX = 0.0 ! ! D27 D(7,8,11,12) 155.6072 -DE/DX = 0.0 ! ! D28 D(7,8,11,13) -0.6584 -DE/DX = 0.0 ! ! D29 D(9,8,11,1) 59.77 -DE/DX = 0.0 ! ! D30 D(9,8,11,12) -34.6451 -DE/DX = 0.0 ! ! D31 D(9,8,11,13) 169.0893 -DE/DX = 0.0 ! ! D32 D(8,9,14,4) -59.7638 -DE/DX = 0.0 ! ! D33 D(8,9,14,5) -56.3561 -DE/DX = 0.0 ! ! D34 D(8,9,14,6) -85.3572 -DE/DX = 0.0 ! ! D35 D(8,9,14,15) 34.6241 -DE/DX = 0.0 ! ! D36 D(8,9,14,16) -169.1029 -DE/DX = 0.0 ! ! D37 D(10,9,14,4) 109.9631 -DE/DX = 0.0 ! ! D38 D(10,9,14,5) 113.3707 -DE/DX = 0.0 ! ! D39 D(10,9,14,6) 84.3696 -DE/DX = 0.0 ! ! D40 D(10,9,14,15) -155.6491 -DE/DX = 0.0 ! ! D41 D(10,9,14,16) 0.6239 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409980 -0.241380 -0.051304 2 1 0 -0.577888 -0.581646 0.980782 3 1 0 0.639560 -0.242007 -0.381321 4 6 0 -1.325678 0.596827 -0.660766 5 1 0 -1.004176 1.262771 -1.475401 6 1 0 -2.222022 0.923029 -0.113677 7 1 0 -2.362939 -3.057519 0.214532 8 6 0 -2.004455 -2.372121 -0.570159 9 6 0 -2.929590 -1.525061 -1.186186 10 1 0 -3.981879 -1.575082 -0.863368 11 6 0 -0.646540 -2.218799 -0.775761 12 1 0 -0.249865 -1.887437 -1.747580 13 1 0 0.069386 -2.770739 -0.150976 14 6 0 -2.518877 -0.504316 -2.022350 15 1 0 -1.636386 -0.617493 -2.670484 16 1 0 -3.237932 0.257781 -2.353544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099624 0.000000 3 H 1.100202 1.858186 0.000000 4 C 1.382946 2.154685 2.154969 0.000000 5 H 2.154900 3.101037 2.482587 1.100216 0.000000 6 H 2.154817 2.482955 3.101225 1.099613 1.858189 7 H 3.437347 3.146982 4.158984 3.898244 4.833944 8 C 2.711387 2.765197 3.400568 3.046901 3.877172 9 C 3.047004 3.334109 3.877224 2.711275 3.400422 10 H 3.898291 3.996868 4.833958 3.437098 4.158690 11 C 2.119194 2.402171 2.391096 2.898655 3.569135 12 H 2.369070 3.042474 2.316286 2.917209 3.250673 13 H 2.576311 2.547933 2.602429 3.680569 4.379022 14 C 2.898552 3.576621 3.568964 2.118998 2.390830 15 H 2.916442 3.801768 3.249797 2.368560 2.315880 16 H 3.680596 4.347206 4.378858 2.576270 2.602077 6 7 8 9 10 6 H 0.000000 7 H 3.996541 0.000000 8 C 3.333726 1.101826 0.000000 9 C 2.764792 2.152100 1.397453 0.000000 10 H 3.146378 2.445496 2.152079 1.101828 0.000000 11 C 3.576532 2.151781 1.381924 2.421165 3.398019 12 H 3.802337 3.111922 2.167908 2.761775 3.848028 13 H 4.346937 2.476297 2.153005 3.408406 4.283672 14 C 2.401764 3.398058 2.421195 1.381946 2.151779 15 H 3.041947 3.847717 2.761442 2.167763 3.111910 16 H 2.547869 4.283905 3.408565 2.153212 2.476584 11 12 13 14 15 11 C 0.000000 12 H 1.100719 0.000000 13 H 1.098883 1.852373 0.000000 14 C 2.828265 2.671505 3.916353 0.000000 15 H 2.670945 2.094504 3.727472 1.100763 0.000000 16 H 3.916396 3.727961 4.996158 1.098873 1.852432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.455805 -0.691864 -0.252064 2 1 0 -1.300472 -1.241811 -1.191534 3 1 0 -2.000732 -1.241786 0.529655 4 6 0 -1.456084 0.691082 -0.252184 5 1 0 -2.001335 1.240800 0.529472 6 1 0 -1.300685 1.241144 -1.191561 7 1 0 1.843578 -1.222165 -1.057178 8 6 0 1.255353 -0.698349 -0.286705 9 6 0 1.254960 0.699104 -0.286604 10 1 0 1.842769 1.223331 -1.057119 11 6 0 0.384088 -1.414043 0.512290 12 1 0 0.089954 -1.047550 1.507655 13 1 0 0.272839 -2.497992 0.370088 14 6 0 0.383136 1.414222 0.512335 15 1 0 0.088950 1.046954 1.507447 16 1 0 0.271246 2.498165 0.370670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767404 3.8582981 2.4542512 ********************************************************************** 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) Virtual (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 -- -1.36485 -1.17074 -1.10543 -0.89143 -0.80928 Alpha occ. eigenvalues -- -0.68411 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49729 -0.46889 -0.45570 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02317 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19151 0.20523 0.20544 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212137 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892014 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895391 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212117 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895406 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891993 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878523 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.165099 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165103 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169117 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890065 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897657 0.000000 0.000000 0.000000 14 C 0.000000 4.169130 0.000000 0.000000 15 H 0.000000 0.000000 0.890094 0.000000 16 H 0.000000 0.000000 0.000000 0.897614 Mulliken atomic charges: 1 1 C -0.212137 2 H 0.107986 3 H 0.104609 4 C -0.212117 5 H 0.104594 6 H 0.108007 7 H 0.121477 8 C -0.165099 9 C -0.165103 10 H 0.121462 11 C -0.169117 12 H 0.109935 13 H 0.102343 14 C -0.169130 15 H 0.109906 16 H 0.102386 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000458 2 H 0.000000 3 H 0.000000 4 C 0.000483 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.043622 9 C -0.043641 10 H 0.000000 11 C 0.043161 12 H 0.000000 13 H 0.000000 14 C 0.043162 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 H,1,B6,4,A5,6,D4,0 C,1,B7,4,A6,6,D5,0 C,8,B8,1,A7,4,D6,0 H,9,B9,8,A8,1,D7,0 C,8,B10,1,A9,4,D8,0 H,11,B11,8,A10,1,D9,0 H,11,B12,8,A11,1,D10,0 C,9,B13,8,A12,1,D11,0 H,14,B14,9,A13,8,D12,0 H,14,B15,9,A14,8,D13,0 Variables: B1=1.0996244 B2=1.10020218 B3=1.38294565 B4=1.10021563 B5=1.09961256 B6=3.43734733 B7=2.71138718 B8=1.39745326 B9=1.10182816 B10=1.38192425 B11=1.10071909 B12=1.09888322 B13=1.38194554 B14=1.10076268 B15=1.09887279 A1=115.27889735 A2=119.98669024 A3=119.97915562 A4=120.01840747 A5=98.88491115 A6=90.14856341 A7=89.84677866 A8=118.39697025 A9=50.46364006 A10=121.25670265 A11=119.99120312 A12=121.17750297 A13=121.23753639 A14=120.00971632 D1=155.6454138 D2=-0.00383895 D3=-154.51332634 D4=66.88517314 D5=79.86759725 D6=0.00905192 D7=-128.07682763 D8=132.34321231 D9=-94.41501486 D10=109.3193582 D11=41.77482861 D12=34.62406113 D13=-169.10289971 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|15-Feb-2011|0||# opt=(calcfc,ts ,noeigen) am1 geom=connectivity||Attempt 1 Cis Butadiene - Ethylene cy cloaddition TS||0,1|C,-0.4099798352,-0.24138011,-0.0513035578|H,-0.577 8879275,-0.5816458761,0.9807816672|H,0.6395596314,-0.242007456,-0.3813 207559|C,-1.3256776621,0.5968273762,-0.6607659193|H,-1.0041759835,1.26 27705945,-1.4754012604|H,-2.2220220852,0.9230293882,-0.1136766138|H,-2 .3629394912,-3.0575186991,0.2145322354|C,-2.004455286,-2.3721212123,-0 .5701588496|C,-2.9295900335,-1.5250607771,-1.1861863861|H,-3.981878600 9,-1.5750821627,-0.8633676498|C,-0.6465397581,-2.218798626,-0.77576100 93|H,-0.2498653685,-1.8874372125,-1.7475796924|H,0.0693861066,-2.77073 85257,-0.150975578|C,-2.518877271,-0.5043161192,-2.0223495472|H,-1.636 3855489,-0.6174929128,-2.6704836787|H,-3.2379320461,0.2577808056,-2.35 35442302||Version=IA32W-G03RevE.01|State=1-A|HF=0.111629|RMSD=0.000e+0 00|RMSF=2.330e-005|Thermal=0.|Dipole=0.1487024,0.1626107,0.0002074|PG= C01 [X(C6H10)]||@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 21:49:07 2011.