Entering Link 1 = C:\G03W\l1.exe PID= 2768. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 21-Mar-2011 ****************************************** %chk=H:\Lab\New folder (2)\ts_bicyclic_optfreq_AM1.chk %mem=250MB %nprocshared=1 Will use up to 1 processors via shared memory. ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.52623 C 2.40813 0. 0.65573 C 1.43224 0.00078 -0.51774 H 1.73206 -0.25098 -1.56689 H 3.41231 0.01038 0.28637 H -1.00825 0.0104 1.88431 C 2.10434 1.79416 1.86833 H 2.82575 1.80702 2.72472 H 2.2951 2.71103 1.25436 C 0.67189 1.79449 2.38552 H 0.66394 1.8084 3.50523 H 0.13306 2.71113 2.03419 H -0.87582 -0.00048 -0.61469 H 2.25389 -0.8769 1.24915 H 0.49814 -0.87666 1.88431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.1 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,8) 2.1867 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(6,8) 2.7194 calculate D2E/DX2 analytically ! ! R13 R(7,11) 2.5014 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.1198 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.523 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1198 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1198 calculate D2E/DX2 analytically ! ! R19 R(11,16) 2.7233 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 125.0628 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 125.0628 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 109.5515 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 114.1535 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 109.5515 calculate D2E/DX2 analytically ! ! A7 A(7,2,16) 109.552 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 109.5522 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 109.7007 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 109.5522 calculate D2E/DX2 analytically ! ! A11 A(6,3,15) 109.5527 calculate D2E/DX2 analytically ! ! A12 A(8,3,15) 110.1724 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 124.7629 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 123.3007 calculate D2E/DX2 analytically ! ! A16 A(3,8,9) 110.1208 calculate D2E/DX2 analytically ! ! A17 A(3,8,10) 110.1261 calculate D2E/DX2 analytically ! ! A18 A(3,8,11) 108.6124 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 98.1957 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 97.8274 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 130.5479 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 107.4666 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 110.2564 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 110.2576 calculate D2E/DX2 analytically ! ! A25 A(2,11,8) 99.3111 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 114.676 calculate D2E/DX2 analytically ! ! A27 A(2,11,13) 114.6544 calculate D2E/DX2 analytically ! ! A28 A(7,11,8) 124.3026 calculate D2E/DX2 analytically ! ! A29 A(7,11,12) 101.7968 calculate D2E/DX2 analytically ! ! A30 A(7,11,13) 101.4059 calculate D2E/DX2 analytically ! ! A31 A(7,11,16) 38.8035 calculate D2E/DX2 analytically ! ! A32 A(8,11,12) 110.2578 calculate D2E/DX2 analytically ! ! A33 A(8,11,13) 110.2562 calculate D2E/DX2 analytically ! ! A34 A(8,11,16) 89.8452 calculate D2E/DX2 analytically ! ! A35 A(12,11,13) 107.4643 calculate D2E/DX2 analytically ! ! A36 A(12,11,16) 101.289 calculate D2E/DX2 analytically ! ! A37 A(13,11,16) 135.5972 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) 179.3775 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 69.4418 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -60.4247 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) -0.6225 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) -110.5582 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,16) 119.5753 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,5) 164.1066 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,3) -179.9476 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,5) -15.8934 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,8) -63.213 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) 179.306 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) 54.2571 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,1) -179.4416 calculate D2E/DX2 analytically ! ! D15 D(6,3,4,5) 16.2247 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,1) -60.6963 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 134.97 calculate D2E/DX2 analytically ! ! D18 D(15,3,4,1) 60.3589 calculate D2E/DX2 analytically ! ! D19 D(15,3,4,5) -103.9747 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,9) -179.305 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -60.9648 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,11) 59.8675 calculate D2E/DX2 analytically ! ! D23 D(15,3,8,9) 60.0146 calculate D2E/DX2 analytically ! ! D24 D(15,3,8,10) 178.3548 calculate D2E/DX2 analytically ! ! D25 D(15,3,8,11) -60.8129 calculate D2E/DX2 analytically ! ! D26 D(3,8,11,2) 0.031 calculate D2E/DX2 analytically ! ! D27 D(3,8,11,7) -0.2446 calculate D2E/DX2 analytically ! ! D28 D(3,8,11,12) 120.7925 calculate D2E/DX2 analytically ! ! D29 D(3,8,11,13) -120.7053 calculate D2E/DX2 analytically ! ! D30 D(3,8,11,16) 18.8067 calculate D2E/DX2 analytically ! ! D31 D(6,8,11,2) 0.3316 calculate D2E/DX2 analytically ! ! D32 D(6,8,11,7) 0.056 calculate D2E/DX2 analytically ! ! D33 D(6,8,11,12) 121.0931 calculate D2E/DX2 analytically ! ! D34 D(6,8,11,13) -120.4047 calculate D2E/DX2 analytically ! ! D35 D(6,8,11,16) 19.1073 calculate D2E/DX2 analytically ! ! D36 D(9,8,11,2) -120.7129 calculate D2E/DX2 analytically ! ! D37 D(9,8,11,7) -120.9885 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,12) 0.0487 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,13) 118.5509 calculate D2E/DX2 analytically ! ! D40 D(9,8,11,16) -101.9371 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,2) 120.7821 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,7) 120.5065 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -118.4563 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 0.0458 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,16) 139.5579 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 6 0 0.000000 0.000000 1.526233 3 6 0 2.408131 0.000000 0.655727 4 6 0 1.432242 0.000781 -0.517738 5 1 0 1.732061 -0.250983 -1.566888 6 1 0 3.412307 0.010379 0.286372 7 1 0 -1.008251 0.010404 1.884312 8 6 0 2.104336 1.794162 1.868325 9 1 0 2.825749 1.807018 2.724718 10 1 0 2.295096 2.711032 1.254363 11 6 0 0.671894 1.794489 2.385516 12 1 0 0.663943 1.808404 3.505226 13 1 0 0.133056 2.711126 2.034193 14 1 0 -0.875819 -0.000478 -0.614688 15 1 0 2.253894 -0.876902 1.249152 16 1 0 0.498144 -0.876660 1.884312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 2.349078 3.553931 2.336681 1.119818 0.000000 6 H 3.424318 3.630592 1.070000 2.137134 2.515175 7 H 2.137127 1.070000 3.630592 3.424317 4.414569 8 C 3.337347 2.786445 2.186710 3.059612 4.015208 9 H 4.321373 3.561817 2.778569 3.964578 4.883585 10 H 3.767040 3.562453 2.778639 3.351167 4.129164 11 C 3.059791 2.100000 3.037578 3.496341 4.574867 12 H 3.999720 2.761804 3.798968 4.476832 5.577480 13 H 3.392027 2.761509 3.798202 3.942868 4.929370 14 H 1.070000 2.313137 3.521119 2.310096 2.787557 15 H 2.722017 2.434291 1.070000 2.137134 2.931580 16 H 2.137127 1.070000 2.434339 2.722552 3.718172 6 7 8 9 10 6 H 0.000000 7 H 4.700505 0.000000 8 C 2.719420 3.587513 0.000000 9 H 3.085044 4.316673 1.119826 0.000000 10 H 3.078748 4.313042 1.119817 1.805762 0.000000 11 C 3.885784 2.501410 1.522950 2.180437 2.180446 12 H 4.598632 2.942176 2.180454 2.298391 2.922633 13 H 4.593734 2.935804 2.180431 2.923154 2.298380 14 H 4.381786 2.502531 4.274039 5.302856 4.571689 15 H 1.748180 3.439816 2.745966 3.115725 3.588175 16 H 3.439855 1.748173 3.116633 3.650501 4.061700 11 12 13 14 15 11 C 0.000000 12 H 1.119825 0.000000 13 H 1.119820 1.805737 0.000000 14 H 3.823421 4.755693 3.922651 0.000000 15 H 3.306112 3.850803 4.241248 3.746615 0.000000 16 H 2.723312 3.140767 3.609426 2.983366 1.867107 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 1.314026 -0.940660 -0.360793 2 6 0 0.132484 -1.244586 0.556255 3 6 0 0.558556 1.279564 0.492987 4 6 0 1.566947 0.560652 -0.399029 5 1 0 2.505541 1.040611 -0.776749 6 1 0 0.734666 2.334278 0.454727 7 1 0 -0.047458 -2.299246 0.570829 8 6 0 -1.469503 0.895777 -0.229083 9 1 0 -2.214759 1.430584 0.413246 10 1 0 -1.586486 1.283081 -1.273257 11 6 0 -1.722673 -0.605526 -0.192074 12 1 0 -2.597375 -0.835064 0.468392 13 1 0 -1.967746 -0.982772 -1.217560 14 1 0 1.880324 -1.673265 -0.896980 15 1 0 0.662716 0.935440 1.500771 16 1 0 0.351546 -0.904975 1.547000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6022652 3.0423462 2.1664150 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 119.1128980755 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= 0.725D+00 DiagD=T ESCF= 13.177996 Diff= 0.884D+01 RMSDP= 0.243D+00. It= 2 PL= 0.573D-01 DiagD=T ESCF= 7.112197 Diff=-0.607D+01 RMSDP= 0.678D-02. It= 3 PL= 0.163D-01 DiagD=F ESCF= 6.667133 Diff=-0.445D+00 RMSDP= 0.314D-02. It= 4 PL= 0.255D-02 DiagD=F ESCF= 6.601800 Diff=-0.653D-01 RMSDP= 0.534D-03. It= 5 PL= 0.118D-02 DiagD=F ESCF= 6.618082 Diff= 0.163D-01 RMSDP= 0.319D-03. It= 6 PL= 0.579D-03 DiagD=F ESCF= 6.617553 Diff=-0.529D-03 RMSDP= 0.397D-03. It= 7 PL= 0.102D-03 DiagD=F ESCF= 6.617005 Diff=-0.548D-03 RMSDP= 0.637D-04. It= 8 PL= 0.724D-04 DiagD=F ESCF= 6.617228 Diff= 0.223D-03 RMSDP= 0.418D-04. 3-point extrapolation. It= 9 PL= 0.470D-04 DiagD=F ESCF= 6.617220 Diff=-0.811D-05 RMSDP= 0.819D-04. It= 10 PL= 0.184D-03 DiagD=F ESCF= 6.617213 Diff=-0.701D-05 RMSDP= 0.556D-04. It= 11 PL= 0.614D-04 DiagD=F ESCF= 6.617225 Diff= 0.124D-04 RMSDP= 0.378D-04. It= 12 PL= 0.415D-04 DiagD=F ESCF= 6.617219 Diff=-0.662D-05 RMSDP= 0.767D-04. It= 13 PL= 0.273D-05 DiagD=F ESCF= 6.617202 Diff=-0.164D-04 RMSDP= 0.637D-06. It= 14 PL= 0.130D-05 DiagD=F ESCF= 6.617213 Diff= 0.110D-04 RMSDP= 0.399D-06. It= 15 PL= 0.640D-06 DiagD=F ESCF= 6.617213 Diff=-0.908D-09 RMSDP= 0.340D-06. It= 16 PL= 0.140D-06 DiagD=F ESCF= 6.617213 Diff=-0.483D-09 RMSDP= 0.439D-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= 44 J= 9 Difference= 7.7651991140D-05 Max difference between analytic and numerical forces: I= 11 Difference= 6.4213393200D-05 Energy= 0.243182869126 NIter= 17. Dipole moment= -0.015488 -0.004365 0.092049 ********************************************************************** 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 -- -1.27472 -1.13067 -1.04308 -0.88479 -0.79976 Alpha occ. eigenvalues -- -0.69830 -0.58935 -0.55158 -0.51384 -0.49088 Alpha occ. eigenvalues -- -0.46353 -0.45846 -0.45396 -0.42341 -0.40772 Alpha occ. eigenvalues -- -0.33665 -0.31682 Alpha virt. eigenvalues -- 0.01332 0.02939 0.08009 0.14922 0.15339 Alpha virt. eigenvalues -- 0.16433 0.17006 0.17072 0.17758 0.17872 Alpha virt. eigenvalues -- 0.18316 0.18754 0.18816 0.19074 0.19602 Alpha virt. eigenvalues -- 0.20190 0.21595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.189663 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.117881 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136954 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.182559 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854384 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.927634 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 0.935838 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.159396 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.922225 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.918503 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169571 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.914330 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 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 0.911827 0.000000 0.000000 0.000000 14 H 0.000000 0.857102 0.000000 0.000000 15 H 0.000000 0.000000 0.903331 0.000000 16 H 0.000000 0.000000 0.000000 0.898804 Mulliken atomic charges: 1 1 C -0.189663 2 C -0.117881 3 C -0.136954 4 C -0.182559 5 H 0.145616 6 H 0.072366 7 H 0.064162 8 C -0.159396 9 H 0.077775 10 H 0.081497 11 C -0.169571 12 H 0.085670 13 H 0.088173 14 H 0.142898 15 H 0.096669 16 H 0.101196 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046765 2 C 0.047477 3 C 0.032082 4 C -0.036942 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.000124 9 H 0.000000 10 H 0.000000 11 C 0.004272 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.210635 2 C 0.087857 3 C 0.073025 4 C -0.169525 5 H 0.131650 6 H -0.021128 7 H -0.018130 8 C 0.057261 9 H -0.020691 10 H -0.022234 11 C -0.021403 12 H 0.001763 13 H -0.003082 14 H 0.129203 15 H -0.001438 16 H 0.007533 Sum of APT charges= 0.00003 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.081432 2 C 0.077260 3 C 0.050459 4 C -0.037875 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.014336 9 H 0.000000 10 H 0.000000 11 C -0.022723 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00003 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.172123110 0.009997993 0.015567586 2 6 -0.021727207 0.064870819 -0.052374269 3 6 -0.042448253 0.060010880 -0.048923867 4 6 -0.111284355 -0.011942050 0.096302915 5 1 -0.007027196 0.016322102 0.021969903 6 1 0.025858224 0.014512845 -0.000418835 7 1 -0.024100148 0.007364325 0.013460028 8 6 -0.035320555 -0.029307406 -0.004863786 9 1 -0.000089220 -0.017345213 -0.014508736 10 1 0.001746484 -0.020522476 -0.009155005 11 6 0.046810705 -0.041919721 -0.042836248 12 1 -0.009378169 -0.018907960 -0.011904494 13 1 -0.007442845 -0.021809661 -0.006781901 14 1 -0.005883988 0.002406910 -0.003427332 15 1 -0.003835223 -0.007734906 0.028091012 16 1 0.021998637 -0.005996479 0.019803030 ------------------------------------------------------------------- Cartesian Forces: Max 0.172123110 RMS 0.041182777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.140739102 RMS 0.022559459 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 --- -0.02717 -0.00449 0.00005 0.00767 0.01035 Eigenvalues --- 0.01147 0.01318 0.01778 0.02223 0.02418 Eigenvalues --- 0.02544 0.02826 0.03111 0.03762 0.04115 Eigenvalues --- 0.04241 0.05350 0.05823 0.05916 0.06555 Eigenvalues --- 0.07752 0.08082 0.08755 0.08948 0.09401 Eigenvalues --- 0.10321 0.15110 0.17454 0.23971 0.27089 Eigenvalues --- 0.29404 0.31005 0.31105 0.32137 0.32357 Eigenvalues --- 0.33911 0.35982 0.37010 0.37405 0.40263 Eigenvalues --- 0.41640 0.435761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10193 0.08341 0.00077 -0.01736 0.50544 R6 R7 R8 R9 R10 1 -0.02457 -0.09733 -0.02217 0.55419 -0.00686 R11 R12 R13 R14 R15 1 0.00047 0.34306 0.21766 -0.00266 -0.00269 R16 R17 R18 R19 A1 1 -0.09983 -0.00267 -0.00207 0.28989 0.00134 A2 A3 A4 A5 A6 1 0.02598 -0.02732 0.06599 0.01822 0.09616 A7 A8 A9 A10 A11 1 0.06370 0.06169 -0.01420 0.05546 0.05220 A12 A13 A14 A15 A16 1 -0.05451 -0.00295 -0.01857 0.02983 -0.04766 A17 A18 A19 A20 A21 1 -0.04439 0.00264 -0.04455 -0.03129 -0.01506 A22 A23 A24 A25 A26 1 0.02101 0.03311 0.03499 -0.04029 -0.02661 A27 A28 A29 A30 A31 1 -0.02355 -0.05553 -0.02554 -0.01066 -0.02937 A32 A33 A34 A35 A36 1 0.03900 0.03778 -0.02400 0.01672 -0.02818 A37 D1 D2 D3 D4 1 -0.03016 -0.09355 0.02479 0.08481 -0.04628 D5 D6 D7 D8 D9 1 0.07206 0.13207 0.02370 0.06040 -0.02356 D10 D11 D12 D13 D14 1 0.01314 -0.01236 -0.02277 -0.00207 0.07414 D15 D16 D17 D18 D19 1 0.04723 -0.02108 -0.04799 -0.06231 -0.08923 D20 D21 D22 D23 D24 1 0.02589 -0.00479 0.01270 0.00078 -0.02990 D25 D26 D27 D28 D29 1 -0.01240 -0.00479 0.00424 -0.04042 0.02783 D30 D31 D32 D33 D34 1 -0.00421 -0.01414 -0.00511 -0.04977 0.01848 D35 D36 D37 D38 D39 1 -0.01356 0.03187 0.04091 -0.00375 0.06450 D40 D41 D42 D43 D44 1 0.03246 -0.03629 -0.02726 -0.07192 -0.00366 D45 1 -0.03570 RFO step: Lambda0=5.725499958D-02 Lambda=-1.35378974D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.02469096 RMS(Int)= 0.00072679 Iteration 2 RMS(Cart)= 0.00066575 RMS(Int)= 0.00045068 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00045068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.06252 0.00000 -0.06404 -0.06380 2.82036 R2 2.87795 -0.14074 0.00000 -0.07204 -0.07152 2.80643 R3 2.02201 0.00678 0.00000 0.00899 0.00899 2.03100 R4 2.02201 0.02619 0.00000 0.00989 0.01013 2.03214 R5 3.96842 -0.05931 0.00000 0.09202 0.09193 4.06035 R6 2.02201 0.02938 0.00000 0.01381 0.01388 2.03589 R7 2.88416 -0.06059 0.00000 -0.06332 -0.06317 2.82098 R8 2.02201 0.03375 0.00000 0.01352 0.01358 2.03559 R9 4.13228 -0.06696 0.00000 0.09358 0.09360 4.22588 R10 2.02201 0.02247 0.00000 0.01000 0.01000 2.03201 R11 2.11615 -0.02613 0.00000 -0.01043 -0.01043 2.10572 R12 5.13896 -0.01913 0.00000 0.08008 0.08000 5.21896 R13 4.72698 -0.00932 0.00000 0.05867 0.05848 4.78546 R14 2.11617 -0.01135 0.00000 -0.00724 -0.00724 2.10893 R15 2.11615 -0.01149 0.00000 -0.00673 -0.00673 2.10942 R16 2.87796 -0.04468 0.00000 -0.05625 -0.05677 2.82119 R17 2.11616 -0.01207 0.00000 -0.00771 -0.00771 2.10845 R18 2.11615 -0.01214 0.00000 -0.00670 -0.00670 2.10945 R19 5.14631 -0.01570 0.00000 0.06050 0.06046 5.20677 A1 1.91767 0.02389 0.00000 0.02662 0.02711 1.94478 A2 2.18276 -0.01252 0.00000 -0.00868 -0.00897 2.17379 A3 2.18276 -0.01136 0.00000 -0.01794 -0.01822 2.16454 A4 1.91203 0.00846 0.00000 0.03280 0.03209 1.94412 A5 1.99235 -0.03601 0.00000 -0.03962 -0.03930 1.95305 A6 1.91203 0.00246 0.00000 0.03362 0.03258 1.94461 A7 1.91204 -0.00356 0.00000 0.01662 0.01505 1.92709 A8 1.91205 0.01040 0.00000 0.03091 0.03031 1.94236 A9 1.91464 -0.03384 0.00000 -0.04268 -0.04240 1.87224 A10 1.91205 0.01404 0.00000 0.03709 0.03551 1.94756 A11 1.91205 -0.00181 0.00000 0.01475 0.01359 1.92565 A12 1.92287 -0.00250 0.00000 -0.03028 -0.02959 1.89328 A13 1.91766 0.02756 0.00000 0.02832 0.02863 1.94628 A14 2.17752 -0.01611 0.00000 -0.01849 -0.01896 2.15856 A15 2.15200 -0.01023 0.00000 -0.00355 -0.00375 2.14825 A16 1.92197 -0.00933 0.00000 -0.03210 -0.03224 1.88973 A17 1.92206 -0.00428 0.00000 -0.02873 -0.02865 1.89341 A18 1.89564 0.00177 0.00000 0.00974 0.00964 1.90528 A19 1.71384 -0.01146 0.00000 -0.03220 -0.03229 1.68155 A20 1.70741 -0.01040 0.00000 -0.02932 -0.02920 1.67821 A21 2.27849 0.00810 0.00000 0.00746 0.00739 2.28588 A22 1.87565 0.00255 0.00000 0.01274 0.01171 1.88736 A23 1.92434 0.01063 0.00000 0.02368 0.02393 1.94826 A24 1.92436 -0.00142 0.00000 0.01429 0.01404 1.93839 A25 1.73330 0.00656 0.00000 0.00180 0.00146 1.73477 A26 2.00147 -0.00968 0.00000 -0.02661 -0.02656 1.97491 A27 2.00110 -0.00638 0.00000 -0.02271 -0.02260 1.97850 A28 2.16949 0.01214 0.00000 -0.00041 -0.00073 2.16876 A29 1.77669 -0.01279 0.00000 -0.02856 -0.02839 1.74830 A30 1.76987 -0.01208 0.00000 -0.02416 -0.02403 1.74584 A31 0.67725 0.01088 0.00000 -0.00017 -0.00049 0.67676 A32 1.92436 0.01255 0.00000 0.02708 0.02725 1.95161 A33 1.92433 -0.00461 0.00000 0.01227 0.01199 1.93633 A34 1.56810 0.00453 0.00000 0.00311 0.00329 1.57139 A35 1.87561 0.00263 0.00000 0.01125 0.01036 1.88597 A36 1.76783 -0.00862 0.00000 -0.02342 -0.02357 1.74426 A37 2.36662 -0.00191 0.00000 -0.02045 -0.02057 2.34605 D1 3.13073 0.00732 0.00000 -0.02220 -0.02250 3.10823 D2 1.21199 -0.00005 0.00000 0.00140 0.00212 1.21411 D3 -1.05461 0.00969 0.00000 0.03922 0.04007 -1.01454 D4 -0.01086 0.00302 0.00000 -0.00887 -0.00954 -0.02040 D5 -1.92960 -0.00436 0.00000 0.01472 0.01508 -1.91452 D6 2.08698 0.00539 0.00000 0.05255 0.05303 2.14002 D7 0.00091 -0.00622 0.00000 -0.00272 -0.00283 -0.00192 D8 2.86420 -0.00233 0.00000 0.02146 0.02087 2.88507 D9 -3.14068 -0.00192 0.00000 -0.01605 -0.01571 3.12679 D10 -0.27739 0.00198 0.00000 0.00814 0.00799 -0.26941 D11 -1.10328 0.01850 0.00000 0.01888 0.01924 -1.08403 D12 3.12948 0.00385 0.00000 -0.00286 -0.00234 3.12714 D13 0.94696 0.01431 0.00000 0.02482 0.02469 0.97166 D14 -3.13185 -0.00171 0.00000 0.02031 0.02058 -3.11127 D15 0.28317 -0.00428 0.00000 -0.00048 0.00000 0.28317 D16 -1.05935 0.00096 0.00000 0.00106 0.00048 -1.05887 D17 2.35567 -0.00161 0.00000 -0.01973 -0.02010 2.33557 D18 1.05346 -0.01458 0.00000 -0.03980 -0.04094 1.01252 D19 -1.81470 -0.01715 0.00000 -0.06059 -0.06153 -1.87623 D20 -3.12946 -0.00444 0.00000 0.00368 0.00335 -3.12611 D21 -1.06404 -0.00965 0.00000 -0.01800 -0.01772 -1.08176 D22 1.04488 -0.01290 0.00000 -0.01190 -0.01211 1.03277 D23 1.04745 0.00138 0.00000 0.00419 0.00350 1.05095 D24 3.11288 -0.00383 0.00000 -0.01749 -0.01757 3.09531 D25 -1.06139 -0.00708 0.00000 -0.01139 -0.01196 -1.07335 D26 0.00054 -0.00084 0.00000 -0.00127 -0.00129 -0.00075 D27 -0.00427 -0.00742 0.00000 -0.00473 -0.00489 -0.00916 D28 2.10823 -0.00328 0.00000 -0.01959 -0.01972 2.08851 D29 -2.10671 0.00488 0.00000 0.01869 0.01888 -2.08783 D30 0.32824 0.00327 0.00000 0.00221 0.00223 0.33047 D31 0.00579 0.00509 0.00000 0.00135 0.00142 0.00720 D32 0.00098 -0.00150 0.00000 -0.00211 -0.00218 -0.00120 D33 2.11347 0.00264 0.00000 -0.01697 -0.01701 2.09646 D34 -2.10146 0.01081 0.00000 0.02131 0.02159 -2.07987 D35 0.33349 0.00919 0.00000 0.00483 0.00494 0.33843 D36 -2.10684 0.00301 0.00000 0.01757 0.01759 -2.08925 D37 -2.11165 -0.00357 0.00000 0.01410 0.01399 -2.09765 D38 0.00085 0.00056 0.00000 -0.00076 -0.00084 0.00001 D39 2.06910 0.00873 0.00000 0.03753 0.03776 2.10686 D40 -1.77914 0.00712 0.00000 0.02105 0.02112 -1.75802 D41 2.10805 -0.00585 0.00000 -0.02170 -0.02187 2.08617 D42 2.10324 -0.01244 0.00000 -0.02517 -0.02547 2.07777 D43 -2.06745 -0.00830 0.00000 -0.04003 -0.04030 -2.10775 D44 0.00080 -0.00013 0.00000 -0.00174 -0.00170 -0.00090 D45 2.43574 -0.00174 0.00000 -0.01822 -0.01835 2.41740 Item Value Threshold Converged? Maximum Force 0.140739 0.000450 NO RMS Force 0.022559 0.000300 NO Maximum Displacement 0.084371 0.001800 NO RMS Displacement 0.024689 0.001200 NO Predicted change in Energy=-1.976851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030096 0.007017 0.022999 2 6 0 -0.010644 -0.030010 1.514452 3 6 0 2.413498 -0.030383 0.637816 4 6 0 1.426769 0.005260 -0.481804 5 1 0 1.700684 -0.206336 -1.540982 6 1 0 3.425051 -0.001132 0.268714 7 1 0 -1.021310 0.004664 1.880172 8 6 0 2.085497 1.806306 1.870602 9 1 0 2.826757 1.804776 2.704856 10 1 0 2.282424 2.700717 1.232418 11 6 0 0.682579 1.809846 2.381084 12 1 0 0.647063 1.810290 3.496261 13 1 0 0.127709 2.707360 2.016860 14 1 0 -0.837911 0.043353 -0.609733 15 1 0 2.269367 -0.891932 1.264884 16 1 0 0.499157 -0.897024 1.900538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492469 0.000000 3 C 2.461708 2.577781 0.000000 4 C 1.485101 2.460170 1.492800 0.000000 5 H 2.298351 3.506481 2.299179 1.114298 0.000000 6 H 3.403845 3.654682 1.077187 2.134583 2.508096 7 H 2.134140 1.075360 3.652750 3.401768 4.376993 8 C 3.297841 2.809396 2.236241 3.035046 3.979663 9 H 4.271488 3.582505 2.794860 3.918293 4.831123 10 H 3.713717 3.576951 2.798149 3.306991 4.059695 11 C 3.039160 2.148646 3.069447 3.465037 4.525940 12 H 3.961817 2.783316 3.831328 4.437462 5.527270 13 H 3.358104 2.786530 3.823850 3.902847 4.860258 14 H 1.074758 2.280770 3.483313 2.268610 2.715517 15 H 2.713802 2.450233 1.075293 2.136783 2.943862 16 H 2.135992 1.077345 2.451577 2.711112 3.710090 6 7 8 9 10 6 H 0.000000 7 H 4.729372 0.000000 8 C 2.761754 3.591414 0.000000 9 H 3.090962 4.327600 1.115996 0.000000 10 H 3.087767 4.313113 1.116257 1.807508 0.000000 11 C 3.906777 2.532357 1.492911 2.168491 2.161618 12 H 4.627691 2.942022 2.170685 2.318926 2.931255 13 H 4.611334 2.939982 2.160144 2.927944 2.293075 14 H 4.352756 2.496950 4.219760 5.245846 4.493506 15 H 1.766773 3.465691 2.771496 3.107481 3.592819 16 H 3.467899 1.767845 3.134543 3.655731 4.070646 11 12 13 14 15 11 C 0.000000 12 H 1.115742 0.000000 13 H 1.116275 1.806403 0.000000 14 H 3.791751 4.710244 3.863721 0.000000 15 H 3.326170 3.861724 4.255240 3.747548 0.000000 16 H 2.755306 3.146070 3.625340 2.995583 1.880883 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 1.275834 -0.927709 -0.369026 2 6 0 0.157543 -1.258086 0.562499 3 6 0 0.611070 1.278641 0.497064 4 6 0 1.537903 0.533634 -0.405375 5 1 0 2.460659 0.985348 -0.836811 6 1 0 0.784209 2.340556 0.445170 7 1 0 -0.053606 -2.312512 0.563424 8 6 0 -1.470367 0.892446 -0.223524 9 1 0 -2.177384 1.455792 0.430858 10 1 0 -1.565126 1.291203 -1.261813 11 6 0 -1.737361 -0.575924 -0.186284 12 1 0 -2.590895 -0.825261 0.487654 13 1 0 -1.976272 -0.964003 -1.205297 14 1 0 1.817516 -1.650410 -0.951596 15 1 0 0.688744 0.936667 1.513566 16 1 0 0.364417 -0.915391 1.562717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6165672 3.0592491 2.1867517 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 119.6201179488 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= 0.714D+00 DiagD=T ESCF= 11.628925 Diff= 0.729D+01 RMSDP= 0.243D+00. It= 2 PL= 0.512D-01 DiagD=T ESCF= 6.490693 Diff=-0.514D+01 RMSDP= 0.609D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 6.123112 Diff=-0.368D+00 RMSDP= 0.294D-02. It= 4 PL= 0.194D-02 DiagD=F ESCF= 6.065923 Diff=-0.572D-01 RMSDP= 0.545D-03. It= 5 PL= 0.809D-03 DiagD=F ESCF= 6.080542 Diff= 0.146D-01 RMSDP= 0.357D-03. It= 6 PL= 0.419D-03 DiagD=F ESCF= 6.079903 Diff=-0.639D-03 RMSDP= 0.459D-03. It= 7 PL= 0.164D-03 DiagD=F ESCF= 6.079165 Diff=-0.738D-03 RMSDP= 0.110D-03. It= 8 PL= 0.112D-03 DiagD=F ESCF= 6.079389 Diff= 0.223D-03 RMSDP= 0.800D-04. 3-point extrapolation. It= 9 PL= 0.787D-04 DiagD=F ESCF= 6.079359 Diff=-0.300D-04 RMSDP= 0.195D-03. It= 10 PL= 0.318D-03 DiagD=F ESCF= 6.079344 Diff=-0.143D-04 RMSDP= 0.969D-04. It= 11 PL= 0.939D-04 DiagD=F ESCF= 6.079372 Diff= 0.276D-04 RMSDP= 0.684D-04. It= 12 PL= 0.659D-04 DiagD=F ESCF= 6.079350 Diff=-0.219D-04 RMSDP= 0.173D-03. It= 13 PL= 0.372D-05 DiagD=F ESCF= 6.079269 Diff=-0.813D-04 RMSDP= 0.101D-05. It= 14 PL= 0.262D-05 DiagD=F ESCF= 6.079327 Diff= 0.578D-04 RMSDP= 0.103D-05. It= 15 PL= 0.128D-05 DiagD=F ESCF= 6.079327 Diff=-0.545D-08 RMSDP= 0.134D-05. It= 16 PL= 0.331D-06 DiagD=F ESCF= 6.079327 Diff=-0.618D-08 RMSDP= 0.260D-06. It= 17 PL= 0.261D-06 DiagD=F ESCF= 6.079327 Diff= 0.231D-08 RMSDP= 0.191D-06. 3-point extrapolation. It= 18 PL= 0.197D-06 DiagD=F ESCF= 6.079327 Diff=-0.169D-09 RMSDP= 0.425D-06. It= 19 PL= 0.759D-06 DiagD=F ESCF= 6.079327 Diff=-0.954D-10 RMSDP= 0.237D-06. It= 20 PL= 0.233D-06 DiagD=F ESCF= 6.079327 Diff= 0.186D-09 RMSDP= 0.167D-06. It= 21 PL= 0.178D-06 DiagD=F ESCF= 6.079327 Diff=-0.128D-09 RMSDP= 0.438D-06. It= 22 PL= 0.665D-07 DiagD=F ESCF= 6.079327 Diff=-0.516D-09 RMSDP= 0.152D-07. Energy= 0.223415515760 NIter= 23. Dipole moment= -0.021277 -0.010196 0.082944 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.139080497 0.006583417 0.012762156 2 6 -0.021550890 0.055669552 -0.040928085 3 6 -0.032206234 0.052561570 -0.041554214 4 6 -0.090164730 -0.014223033 0.078330287 5 1 -0.004203799 0.015738927 0.016814821 6 1 0.019905427 0.013096539 0.001108924 7 1 -0.019185439 0.006810063 0.011643007 8 6 -0.027945226 -0.024087247 -0.002975217 9 1 0.000576714 -0.017167387 -0.012626831 10 1 0.002293477 -0.018950670 -0.010058698 11 6 0.040444249 -0.036296669 -0.036388892 12 1 -0.008540049 -0.018731629 -0.009870847 13 1 -0.008763750 -0.020133048 -0.007112974 14 1 -0.005560308 0.003099121 -0.002806237 15 1 -0.002973614 -0.003148526 0.025700189 16 1 0.018793674 -0.000820981 0.017962611 ------------------------------------------------------------------- Cartesian Forces: Max 0.139080497 RMS 0.033996084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.109683636 RMS 0.018566615 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 --- -0.03777 -0.00448 0.00006 0.00768 0.01035 Eigenvalues --- 0.01147 0.01311 0.01779 0.02229 0.02386 Eigenvalues --- 0.02535 0.02830 0.03123 0.03761 0.04077 Eigenvalues --- 0.04248 0.05343 0.05806 0.05881 0.06549 Eigenvalues --- 0.07753 0.08092 0.08755 0.08949 0.09392 Eigenvalues --- 0.10321 0.15113 0.17862 0.23980 0.27076 Eigenvalues --- 0.29442 0.31005 0.31107 0.32132 0.32354 Eigenvalues --- 0.33912 0.36016 0.37056 0.37401 0.40282 Eigenvalues --- 0.41632 0.440381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10493 0.11446 0.00117 -0.01600 0.49747 R6 R7 R8 R9 R10 1 -0.02352 -0.10055 -0.02197 0.54491 -0.00635 R11 R12 R13 R14 R15 1 0.00026 0.33012 0.20969 -0.00331 -0.00323 R16 R17 R18 R19 A1 1 -0.10495 -0.00312 -0.00244 0.26833 0.00031 A2 A3 A4 A5 A6 1 0.02932 -0.03024 0.06587 0.01075 0.09961 A7 A8 A9 A10 A11 1 0.05917 0.06312 -0.01881 0.06175 0.05021 A12 A13 A14 A15 A16 1 -0.06553 -0.00343 -0.02073 0.03276 -0.05420 A17 A18 A19 A20 A21 1 -0.05271 0.00446 -0.05313 -0.03907 -0.01182 A22 A23 A24 A25 A26 1 0.02152 0.03636 0.03959 -0.03544 -0.03408 A27 A28 A29 A30 A31 1 -0.03165 -0.05039 -0.03485 -0.01885 -0.02739 A32 A33 A34 A35 A36 1 0.04162 0.04171 -0.02169 0.01763 -0.03456 A37 D1 D2 D3 D4 1 -0.03670 -0.09973 0.02276 0.09867 -0.04838 D5 D6 D7 D8 D9 1 0.07411 0.15002 0.02354 0.06454 -0.02696 D10 D11 D12 D13 D14 1 0.01404 -0.01278 -0.02644 0.00232 0.07834 D15 D16 D17 D18 D19 1 0.04672 -0.02248 -0.05409 -0.07869 -0.11031 D20 D21 D22 D23 D24 1 0.02834 -0.00426 0.01455 0.00208 -0.03053 D25 D26 D27 D28 D29 1 -0.01171 -0.00361 0.00728 -0.04525 0.03458 D30 D31 D32 D33 D34 1 -0.00227 -0.01531 -0.00442 -0.05695 0.02288 D35 D36 D37 D38 D39 1 -0.01397 0.03816 0.04906 -0.00347 0.07635 D40 D41 D42 D43 D44 1 0.03950 -0.04150 -0.03060 -0.08313 -0.00331 D45 1 -0.04016 RFO step: Lambda0=4.404730982D-02 Lambda=-1.06847622D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.02584051 RMS(Int)= 0.00083023 Iteration 2 RMS(Cart)= 0.00074438 RMS(Int)= 0.00053016 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00053016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82036 -0.04826 0.00000 -0.05899 -0.05868 2.76168 R2 2.80643 -0.10968 0.00000 -0.05038 -0.04982 2.75661 R3 2.03100 0.00625 0.00000 0.00892 0.00892 2.03992 R4 2.03214 0.02098 0.00000 0.00908 0.00930 2.04144 R5 4.06035 -0.05187 0.00000 0.07921 0.07908 4.13943 R6 2.03589 0.02398 0.00000 0.01250 0.01260 2.04849 R7 2.82098 -0.04705 0.00000 -0.05935 -0.05923 2.76175 R8 2.03559 0.02697 0.00000 0.01197 0.01202 2.04761 R9 4.22588 -0.05908 0.00000 0.07662 0.07659 4.30248 R10 2.03201 0.01791 0.00000 0.00877 0.00877 2.04078 R11 2.10572 -0.02001 0.00000 -0.00850 -0.00850 2.09722 R12 5.21896 -0.01782 0.00000 0.06574 0.06569 5.28465 R13 4.78546 -0.00833 0.00000 0.05175 0.05163 4.83709 R14 2.10893 -0.00903 0.00000 -0.00690 -0.00690 2.10203 R15 2.10942 -0.00903 0.00000 -0.00633 -0.00633 2.10309 R16 2.82119 -0.03564 0.00000 -0.05617 -0.05673 2.76447 R17 2.10845 -0.00960 0.00000 -0.00719 -0.00719 2.10125 R18 2.10945 -0.00951 0.00000 -0.00619 -0.00619 2.10326 R19 5.20677 -0.01577 0.00000 0.04141 0.04133 5.24811 A1 1.94478 0.02114 0.00000 0.02660 0.02711 1.97189 A2 2.17379 -0.01155 0.00000 -0.00824 -0.00855 2.16524 A3 2.16454 -0.00955 0.00000 -0.01853 -0.01883 2.14571 A4 1.94412 0.00796 0.00000 0.03335 0.03255 1.97667 A5 1.95305 -0.03172 0.00000 -0.04342 -0.04301 1.91004 A6 1.94461 0.00199 0.00000 0.03342 0.03211 1.97672 A7 1.92709 -0.00339 0.00000 0.01528 0.01353 1.94062 A8 1.94236 0.00909 0.00000 0.03087 0.03014 1.97250 A9 1.87224 -0.02939 0.00000 -0.04327 -0.04289 1.82935 A10 1.94756 0.01158 0.00000 0.03832 0.03630 1.98386 A11 1.92565 -0.00188 0.00000 0.01474 0.01340 1.93905 A12 1.89328 -0.00305 0.00000 -0.03780 -0.03699 1.85629 A13 1.94628 0.02401 0.00000 0.02818 0.02838 1.97466 A14 2.15856 -0.01357 0.00000 -0.01831 -0.01877 2.13979 A15 2.14825 -0.00929 0.00000 -0.00308 -0.00330 2.14495 A16 1.88973 -0.00928 0.00000 -0.03698 -0.03714 1.85258 A17 1.89341 -0.00514 0.00000 -0.03506 -0.03494 1.85847 A18 1.90528 0.00276 0.00000 0.01108 0.01099 1.91627 A19 1.68155 -0.01097 0.00000 -0.03787 -0.03791 1.64364 A20 1.67821 -0.01009 0.00000 -0.03548 -0.03531 1.64290 A21 2.28588 0.00774 0.00000 0.00942 0.00935 2.29524 A22 1.88736 0.00227 0.00000 0.01365 0.01222 1.89958 A23 1.94826 0.00964 0.00000 0.02597 0.02616 1.97442 A24 1.93839 -0.00091 0.00000 0.01807 0.01774 1.95613 A25 1.73477 0.00660 0.00000 0.00597 0.00561 1.74037 A26 1.97491 -0.00942 0.00000 -0.03249 -0.03244 1.94247 A27 1.97850 -0.00682 0.00000 -0.02967 -0.02957 1.94892 A28 2.16876 0.01106 0.00000 0.00394 0.00360 2.17236 A29 1.74830 -0.01206 0.00000 -0.03517 -0.03494 1.71335 A30 1.74584 -0.01160 0.00000 -0.03144 -0.03128 1.71457 A31 0.67676 0.00894 0.00000 0.00127 0.00089 0.67765 A32 1.95161 0.01124 0.00000 0.02826 0.02834 1.97995 A33 1.93633 -0.00340 0.00000 0.01614 0.01583 1.95216 A34 1.57139 0.00508 0.00000 0.00566 0.00589 1.57728 A35 1.88597 0.00226 0.00000 0.01265 0.01139 1.89735 A36 1.74426 -0.00857 0.00000 -0.02896 -0.02917 1.71509 A37 2.34605 -0.00289 0.00000 -0.02605 -0.02623 2.31981 D1 3.10823 0.00640 0.00000 -0.02286 -0.02323 3.08500 D2 1.21411 0.00000 0.00000 0.00014 0.00093 1.21503 D3 -1.01454 0.00929 0.00000 0.04602 0.04689 -0.96765 D4 -0.02040 0.00261 0.00000 -0.00787 -0.00860 -0.02900 D5 -1.91452 -0.00379 0.00000 0.01513 0.01555 -1.89897 D6 2.14002 0.00550 0.00000 0.06101 0.06151 2.20153 D7 -0.00192 -0.00594 0.00000 -0.00441 -0.00450 -0.00642 D8 2.88507 -0.00195 0.00000 0.02403 0.02341 2.90848 D9 3.12679 -0.00220 0.00000 -0.01922 -0.01885 3.10794 D10 -0.26941 0.00179 0.00000 0.00923 0.00906 -0.26034 D11 -1.08403 0.01667 0.00000 0.01938 0.01966 -1.06437 D12 3.12714 0.00372 0.00000 -0.00331 -0.00266 3.12449 D13 0.97166 0.01366 0.00000 0.02932 0.02896 1.00062 D14 -3.11127 -0.00164 0.00000 0.01966 0.01998 -3.09129 D15 0.28317 -0.00483 0.00000 -0.00594 -0.00541 0.27776 D16 -1.05887 0.00100 0.00000 0.00071 0.00014 -1.05873 D17 2.33557 -0.00219 0.00000 -0.02489 -0.02525 2.31032 D18 1.01252 -0.01436 0.00000 -0.05031 -0.05155 0.96097 D19 -1.87623 -0.01755 0.00000 -0.07591 -0.07694 -1.95317 D20 -3.12611 -0.00383 0.00000 0.00409 0.00370 -3.12241 D21 -1.08176 -0.00899 0.00000 -0.01889 -0.01847 -1.10023 D22 1.03277 -0.01155 0.00000 -0.01156 -0.01174 1.02103 D23 1.05095 0.00088 0.00000 0.00430 0.00343 1.05438 D24 3.09531 -0.00427 0.00000 -0.01868 -0.01875 3.07656 D25 -1.07335 -0.00684 0.00000 -0.01136 -0.01202 -1.08537 D26 -0.00075 -0.00074 0.00000 -0.00077 -0.00084 -0.00160 D27 -0.00916 -0.00634 0.00000 -0.00320 -0.00342 -0.01258 D28 2.08851 -0.00326 0.00000 -0.02316 -0.02337 2.06514 D29 -2.08783 0.00494 0.00000 0.02346 0.02365 -2.06418 D30 0.33047 0.00307 0.00000 0.00365 0.00364 0.33411 D31 0.00720 0.00435 0.00000 0.00087 0.00095 0.00815 D32 -0.00120 -0.00125 0.00000 -0.00156 -0.00163 -0.00284 D33 2.09646 0.00184 0.00000 -0.02152 -0.02158 2.07488 D34 -2.07987 0.01003 0.00000 0.02510 0.02544 -2.05443 D35 0.33843 0.00816 0.00000 0.00529 0.00543 0.34386 D36 -2.08925 0.00298 0.00000 0.02176 0.02182 -2.06743 D37 -2.09765 -0.00262 0.00000 0.01933 0.01923 -2.07842 D38 0.00001 0.00046 0.00000 -0.00063 -0.00071 -0.00070 D39 2.10686 0.00866 0.00000 0.04599 0.04630 2.15317 D40 -1.75802 0.00678 0.00000 0.02618 0.02630 -1.73172 D41 2.08617 -0.00589 0.00000 -0.02589 -0.02611 2.06006 D42 2.07777 -0.01149 0.00000 -0.02832 -0.02870 2.04907 D43 -2.10775 -0.00840 0.00000 -0.04828 -0.04864 -2.15640 D44 -0.00090 -0.00020 0.00000 -0.00165 -0.00162 -0.00253 D45 2.41740 -0.00208 0.00000 -0.02147 -0.02163 2.39577 Item Value Threshold Converged? Maximum Force 0.109684 0.000450 NO RMS Force 0.018567 0.000300 NO Maximum Displacement 0.097562 0.001800 NO RMS Displacement 0.025820 0.001200 NO Predicted change in Energy=-1.715581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054534 0.015516 0.049191 2 6 0 -0.026072 -0.058314 1.506517 3 6 0 2.422425 -0.056628 0.621199 4 6 0 1.426552 0.011584 -0.446246 5 1 0 1.675954 -0.154709 -1.514799 6 1 0 3.440814 -0.009369 0.254148 7 1 0 -1.037575 0.000319 1.881260 8 6 0 2.067230 1.814251 1.869133 9 1 0 2.829298 1.795021 2.679190 10 1 0 2.272648 2.681822 1.203033 11 6 0 0.693679 1.820594 2.372494 12 1 0 0.629223 1.804509 3.482443 13 1 0 0.117841 2.694641 1.994048 14 1 0 -0.803986 0.092458 -0.600655 15 1 0 2.287650 -0.896317 1.286793 16 1 0 0.496568 -0.912605 1.921389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461419 0.000000 3 C 2.437069 2.603637 0.000000 4 C 1.458735 2.434807 1.461456 0.000000 5 H 2.259213 3.469082 2.264801 1.109801 0.000000 6 H 3.392569 3.686479 1.083548 2.132661 2.503004 7 H 2.132934 1.080281 3.682742 3.389591 4.349768 8 C 3.255546 2.831944 2.276772 3.003507 3.934576 9 H 4.216971 3.600437 2.798119 3.862213 4.766674 10 H 3.655211 3.589507 2.803582 3.250565 3.973482 11 C 3.010739 2.190492 3.095086 3.428544 4.469645 12 H 3.913819 2.793529 3.855660 4.391458 5.468692 13 H 3.311221 2.799493 3.842564 3.855717 4.781058 14 H 1.079479 2.251234 3.453242 2.237338 2.654590 15 H 2.711071 2.470595 1.079934 2.137568 2.961937 16 H 2.135867 1.084013 2.476311 2.706416 3.711165 6 7 8 9 10 6 H 0.000000 7 H 4.764825 0.000000 8 C 2.796516 3.595874 0.000000 9 H 3.083926 4.337090 1.112344 0.000000 10 H 3.083424 4.313701 1.112908 1.809782 0.000000 11 C 3.922105 2.559678 1.462893 2.157680 2.145342 12 H 4.649417 2.932082 2.161187 2.342143 2.943846 13 H 4.623967 2.933782 2.142617 2.937811 2.295443 14 H 4.331210 2.494585 4.160325 5.182359 4.407241 15 H 1.784046 3.494920 2.781166 3.078222 3.579151 16 H 3.502016 1.785675 3.147293 3.653372 4.073131 11 12 13 14 15 11 C 0.000000 12 H 1.111935 0.000000 13 H 1.113000 1.808083 0.000000 14 H 3.750876 4.653697 3.788615 0.000000 15 H 3.331831 3.855609 4.254793 3.754777 0.000000 16 H 2.777179 3.136430 3.627800 3.010365 1.900251 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 1.234260 -0.921563 -0.375811 2 6 0 0.176131 -1.278208 0.567011 3 6 0 0.661157 1.278995 0.500776 4 6 0 1.508679 0.510748 -0.408816 5 1 0 2.411313 0.935579 -0.895055 6 1 0 0.832110 2.347164 0.438577 7 1 0 -0.069196 -2.330194 0.554870 8 6 0 -1.464338 0.892619 -0.218023 9 1 0 -2.128873 1.485146 0.448771 10 1 0 -1.528973 1.306032 -1.249272 11 6 0 -1.746231 -0.542411 -0.182244 12 1 0 -2.577672 -0.812914 0.504730 13 1 0 -1.974073 -0.945177 -1.194487 14 1 0 1.746985 -1.632134 -1.006268 15 1 0 0.702820 0.937577 1.524473 16 1 0 0.367614 -0.932157 1.576301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6076943 3.0913425 2.2087646 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 120.1394663432 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= 11.216985 Diff= 0.688D+01 RMSDP= 0.243D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 6.027623 Diff=-0.519D+01 RMSDP= 0.614D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 5.656168 Diff=-0.371D+00 RMSDP= 0.309D-02. It= 4 PL= 0.181D-02 DiagD=F ESCF= 5.595745 Diff=-0.604D-01 RMSDP= 0.768D-03. It= 5 PL= 0.833D-03 DiagD=F ESCF= 5.609262 Diff= 0.135D-01 RMSDP= 0.556D-03. 3-point extrapolation. It= 6 PL= 0.596D-03 DiagD=F ESCF= 5.607779 Diff=-0.148D-02 RMSDP= 0.829D-03. It= 7 PL= 0.232D-02 DiagD=F ESCF= 5.604080 Diff=-0.370D-02 RMSDP= 0.842D-03. It= 8 PL= 0.919D-03 DiagD=F ESCF= 5.610067 Diff= 0.599D-02 RMSDP= 0.617D-03. It= 9 PL= 0.644D-03 DiagD=F ESCF= 5.608266 Diff=-0.180D-02 RMSDP= 0.111D-02. It= 10 PL= 0.201D-03 DiagD=F ESCF= 5.604438 Diff=-0.383D-02 RMSDP= 0.192D-03. 4-point extrapolation. It= 11 PL= 0.154D-03 DiagD=F ESCF= 5.606152 Diff= 0.171D-02 RMSDP= 0.150D-03. It= 12 PL= 0.272D-03 DiagD=F ESCF= 5.605978 Diff=-0.174D-03 RMSDP= 0.722D-03. It= 13 PL= 0.108D-03 DiagD=F ESCF= 5.604441 Diff=-0.154D-02 RMSDP= 0.108D-03. It= 14 PL= 0.803D-04 DiagD=F ESCF= 5.605968 Diff= 0.153D-02 RMSDP= 0.770D-04. 3-point extrapolation. It= 15 PL= 0.609D-04 DiagD=F ESCF= 5.605940 Diff=-0.279D-04 RMSDP= 0.201D-03. It= 16 PL= 0.246D-03 DiagD=F ESCF= 5.605928 Diff=-0.117D-04 RMSDP= 0.897D-04. It= 17 PL= 0.701D-04 DiagD=F ESCF= 5.605952 Diff= 0.235D-04 RMSDP= 0.671D-04. It= 18 PL= 0.537D-04 DiagD=F ESCF= 5.605931 Diff=-0.212D-04 RMSDP= 0.200D-03. It= 19 PL= 0.495D-05 DiagD=F ESCF= 5.605822 Diff=-0.108D-03 RMSDP= 0.292D-05. It= 20 PL= 0.604D-05 DiagD=F ESCF= 5.605901 Diff= 0.788D-04 RMSDP= 0.324D-05. It= 21 PL= 0.366D-05 DiagD=F ESCF= 5.605901 Diff=-0.493D-07 RMSDP= 0.645D-05. It= 22 PL= 0.961D-06 DiagD=F ESCF= 5.605901 Diff=-0.126D-06 RMSDP= 0.874D-06. 4-point extrapolation. It= 23 PL= 0.690D-06 DiagD=F ESCF= 5.605901 Diff= 0.649D-07 RMSDP= 0.691D-06. It= 24 PL= 0.109D-05 DiagD=F ESCF= 5.605901 Diff=-0.661D-09 RMSDP= 0.349D-05. It= 25 PL= 0.496D-06 DiagD=F ESCF= 5.605901 Diff=-0.374D-07 RMSDP= 0.504D-06. It= 26 PL= 0.339D-06 DiagD=F ESCF= 5.605901 Diff= 0.342D-07 RMSDP= 0.361D-06. 3-point extrapolation. It= 27 PL= 0.286D-06 DiagD=F ESCF= 5.605901 Diff=-0.606D-09 RMSDP= 0.876D-06. It= 28 PL= 0.111D-05 DiagD=F ESCF= 5.605901 Diff=-0.304D-09 RMSDP= 0.427D-06. It= 29 PL= 0.331D-06 DiagD=F ESCF= 5.605901 Diff= 0.590D-09 RMSDP= 0.319D-06. It= 30 PL= 0.231D-06 DiagD=F ESCF= 5.605901 Diff=-0.479D-09 RMSDP= 0.913D-06. It= 31 PL= 0.737D-07 DiagD=F ESCF= 5.605901 Diff=-0.227D-08 RMSDP= 0.279D-07. Energy= 0.206017102938 NIter= 32. Dipole moment= -0.041630 -0.010467 0.078575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.105147623 0.003276768 0.012383334 2 6 -0.021568769 0.042843442 -0.033314720 3 6 -0.023020984 0.041237060 -0.037240339 4 6 -0.066967354 -0.015960822 0.061062035 5 1 -0.002021132 0.015627765 0.012264382 6 1 0.014651409 0.011467169 0.002195640 7 1 -0.014690726 0.006320724 0.009840667 8 6 -0.022558111 -0.015067933 0.001361578 9 1 0.001151629 -0.017375736 -0.011026509 10 1 0.002584863 -0.017774425 -0.010946110 11 6 0.036243398 -0.026531211 -0.028508306 12 1 -0.007873900 -0.018807377 -0.008096471 13 1 -0.009816104 -0.018827110 -0.007506899 14 1 -0.004918440 0.004144510 -0.002211691 15 1 -0.002571306 0.001423492 0.023684695 16 1 0.016227905 0.004003683 0.016058715 ------------------------------------------------------------------- Cartesian Forces: Max 0.105147623 RMS 0.026768726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078833243 RMS 0.014644167 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 --- -0.06311 -0.00447 0.00006 0.00774 0.01035 Eigenvalues --- 0.01147 0.01324 0.01777 0.02237 0.02358 Eigenvalues --- 0.02526 0.02832 0.03165 0.03764 0.03994 Eigenvalues --- 0.04269 0.05310 0.05781 0.05848 0.06534 Eigenvalues --- 0.07745 0.08100 0.08752 0.08940 0.09372 Eigenvalues --- 0.10320 0.15110 0.18383 0.23937 0.27043 Eigenvalues --- 0.29474 0.31005 0.31109 0.32119 0.32354 Eigenvalues --- 0.33912 0.36012 0.37090 0.37381 0.40294 Eigenvalues --- 0.41619 0.444361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11718 0.16157 0.00211 -0.01498 0.48736 R6 R7 R8 R9 R10 1 -0.02307 -0.11071 -0.02299 0.52549 -0.00490 R11 R12 R13 R14 R15 1 0.00015 0.29801 0.19336 -0.00400 -0.00351 R16 R17 R18 R19 A1 1 -0.11472 -0.00355 -0.00251 0.22714 -0.00173 A2 A3 A4 A5 A6 1 0.03311 -0.03273 0.06921 0.00347 0.11005 A7 A8 A9 A10 A11 1 0.05291 0.06741 -0.02156 0.07144 0.04694 A12 A13 A14 A15 A16 1 -0.08291 -0.00437 -0.02237 0.03541 -0.06241 A17 A18 A19 A20 A21 1 -0.06377 0.00727 -0.06525 -0.04994 -0.00574 A22 A23 A24 A25 A26 1 0.02065 0.04092 0.04511 -0.02902 -0.04261 A27 A28 A29 A30 A31 1 -0.04377 -0.04254 -0.04714 -0.03100 -0.02391 A32 A33 A34 A35 A36 1 0.04554 0.04733 -0.01752 0.01674 -0.04426 A37 D1 D2 D3 D4 1 -0.04487 -0.11163 0.01853 0.11958 -0.05697 D5 D6 D7 D8 D9 1 0.07319 0.17425 0.02195 0.06764 -0.03082 D10 D11 D12 D13 D14 1 0.01487 -0.01264 -0.03122 0.00818 0.08836 D15 D16 D17 D18 D19 1 0.05113 -0.02287 -0.06010 -0.09977 -0.13700 D20 D21 D22 D23 D24 1 0.03194 -0.00342 0.01656 0.00060 -0.03477 D25 D26 D27 D28 D29 1 -0.01478 -0.00337 0.01043 -0.05074 0.04357 D30 D31 D32 D33 D34 1 0.00185 -0.01829 -0.00449 -0.06566 0.02865 D35 D36 D37 D38 D39 1 -0.01307 0.04424 0.05805 -0.00312 0.09119 D40 D41 D42 D43 D44 1 0.04947 -0.04996 -0.03616 -0.09732 -0.00301 D45 1 -0.04473 RFO step: Lambda0=2.181791728D-02 Lambda=-8.30202050D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.03087149 RMS(Int)= 0.00096467 Iteration 2 RMS(Cart)= 0.00084596 RMS(Int)= 0.00062579 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00062579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76168 -0.03670 0.00000 -0.05603 -0.05563 2.70605 R2 2.75661 -0.07883 0.00000 -0.02812 -0.02757 2.72904 R3 2.03992 0.00554 0.00000 0.00901 0.00901 2.04893 R4 2.04144 0.01597 0.00000 0.00906 0.00923 2.05067 R5 4.13943 -0.04180 0.00000 0.04433 0.04414 4.18357 R6 2.04849 0.01867 0.00000 0.01188 0.01203 2.06051 R7 2.76175 -0.03586 0.00000 -0.05670 -0.05664 2.70511 R8 2.04761 0.02041 0.00000 0.01102 0.01106 2.05867 R9 4.30248 -0.04849 0.00000 0.03072 0.03060 4.33308 R10 2.04078 0.01381 0.00000 0.00853 0.00853 2.04931 R11 2.09722 -0.01460 0.00000 -0.00721 -0.00721 2.09001 R12 5.28465 -0.01550 0.00000 0.02633 0.02632 5.31097 R13 4.83709 -0.00674 0.00000 0.03140 0.03139 4.86848 R14 2.10203 -0.00694 0.00000 -0.00674 -0.00674 2.09528 R15 2.10309 -0.00683 0.00000 -0.00603 -0.00603 2.09706 R16 2.76447 -0.02813 0.00000 -0.05549 -0.05604 2.70843 R17 2.10125 -0.00735 0.00000 -0.00681 -0.00681 2.09444 R18 2.10326 -0.00715 0.00000 -0.00581 -0.00581 2.09745 R19 5.24811 -0.01517 0.00000 -0.00136 -0.00148 5.24663 A1 1.97189 0.01768 0.00000 0.02630 0.02684 1.99873 A2 2.16524 -0.00996 0.00000 -0.00822 -0.00854 2.15670 A3 2.14571 -0.00764 0.00000 -0.01846 -0.01877 2.12694 A4 1.97667 0.00759 0.00000 0.03415 0.03329 2.00996 A5 1.91004 -0.02667 0.00000 -0.04832 -0.04782 1.86222 A6 1.97672 0.00224 0.00000 0.03372 0.03203 2.00875 A7 1.94062 -0.00287 0.00000 0.01192 0.00997 1.95059 A8 1.97250 0.00798 0.00000 0.03068 0.02979 2.00230 A9 1.82935 -0.02437 0.00000 -0.04260 -0.04213 1.78722 A10 1.98386 0.00942 0.00000 0.03943 0.03691 2.02077 A11 1.93905 -0.00151 0.00000 0.01340 0.01186 1.95091 A12 1.85629 -0.00406 0.00000 -0.04750 -0.04658 1.80971 A13 1.97466 0.01981 0.00000 0.02805 0.02808 2.00274 A14 2.13979 -0.01083 0.00000 -0.01736 -0.01778 2.12201 A15 2.14495 -0.00794 0.00000 -0.00366 -0.00389 2.14106 A16 1.85258 -0.00914 0.00000 -0.04175 -0.04194 1.81065 A17 1.85847 -0.00595 0.00000 -0.04175 -0.04156 1.81691 A18 1.91627 0.00340 0.00000 0.01249 0.01245 1.92872 A19 1.64364 -0.01050 0.00000 -0.04456 -0.04452 1.59912 A20 1.64290 -0.00971 0.00000 -0.04275 -0.04251 1.60040 A21 2.29524 0.00717 0.00000 0.01335 0.01330 2.30854 A22 1.89958 0.00196 0.00000 0.01377 0.01188 1.91146 A23 1.97442 0.00855 0.00000 0.02809 0.02819 2.00261 A24 1.95613 -0.00017 0.00000 0.02147 0.02103 1.97716 A25 1.74037 0.00633 0.00000 0.01293 0.01258 1.75295 A26 1.94247 -0.00902 0.00000 -0.03910 -0.03908 1.90338 A27 1.94892 -0.00732 0.00000 -0.03911 -0.03906 1.90986 A28 2.17236 0.00974 0.00000 0.01241 0.01208 2.18444 A29 1.71335 -0.01125 0.00000 -0.04354 -0.04321 1.67014 A30 1.71457 -0.01105 0.00000 -0.04168 -0.04151 1.67306 A31 0.67765 0.00708 0.00000 0.00523 0.00478 0.68242 A32 1.97995 0.00972 0.00000 0.02887 0.02879 2.00875 A33 1.95216 -0.00191 0.00000 0.02015 0.01985 1.97201 A34 1.57728 0.00519 0.00000 0.01009 0.01042 1.58770 A35 1.89735 0.00187 0.00000 0.01326 0.01151 1.90886 A36 1.71509 -0.00851 0.00000 -0.03651 -0.03681 1.67828 A37 2.31981 -0.00380 0.00000 -0.03207 -0.03236 2.28746 D1 3.08500 0.00466 0.00000 -0.02266 -0.02313 3.06187 D2 1.21503 0.00000 0.00000 -0.00338 -0.00254 1.21249 D3 -0.96765 0.00928 0.00000 0.05353 0.05440 -0.91325 D4 -0.02900 0.00179 0.00000 -0.00729 -0.00810 -0.03711 D5 -1.89897 -0.00288 0.00000 0.01199 0.01248 -1.88649 D6 2.20153 0.00640 0.00000 0.06890 0.06943 2.27095 D7 -0.00642 -0.00533 0.00000 -0.00764 -0.00770 -0.01412 D8 2.90848 -0.00115 0.00000 0.02535 0.02477 2.93325 D9 3.10794 -0.00253 0.00000 -0.02264 -0.02227 3.08567 D10 -0.26034 0.00164 0.00000 0.01035 0.01020 -0.25015 D11 -1.06437 0.01406 0.00000 0.02057 0.02065 -1.04372 D12 3.12449 0.00319 0.00000 -0.00330 -0.00248 3.12200 D13 1.00062 0.01232 0.00000 0.03482 0.03402 1.03463 D14 -3.09129 -0.00098 0.00000 0.01849 0.01886 -3.07243 D15 0.27776 -0.00476 0.00000 -0.01259 -0.01201 0.26576 D16 -1.05873 0.00089 0.00000 0.00134 0.00084 -1.05789 D17 2.31032 -0.00289 0.00000 -0.02975 -0.03003 2.28029 D18 0.96097 -0.01420 0.00000 -0.06205 -0.06336 0.89761 D19 -1.95317 -0.01798 0.00000 -0.09314 -0.09423 -2.04740 D20 -3.12241 -0.00299 0.00000 0.00396 0.00352 -3.11889 D21 -1.10023 -0.00781 0.00000 -0.01932 -0.01874 -1.11896 D22 1.02103 -0.00967 0.00000 -0.01156 -0.01167 1.00936 D23 1.05438 0.00029 0.00000 0.00280 0.00172 1.05610 D24 3.07656 -0.00453 0.00000 -0.02049 -0.02053 3.05603 D25 -1.08537 -0.00640 0.00000 -0.01273 -0.01347 -1.09883 D26 -0.00160 -0.00071 0.00000 -0.00064 -0.00078 -0.00237 D27 -0.01258 -0.00506 0.00000 -0.00180 -0.00212 -0.01470 D28 2.06514 -0.00339 0.00000 -0.02647 -0.02677 2.03836 D29 -2.06418 0.00505 0.00000 0.02912 0.02926 -2.03492 D30 0.33411 0.00287 0.00000 0.00676 0.00673 0.34084 D31 0.00815 0.00333 0.00000 -0.00008 0.00001 0.00816 D32 -0.00284 -0.00102 0.00000 -0.00125 -0.00133 -0.00417 D33 2.07488 0.00065 0.00000 -0.02592 -0.02599 2.04890 D34 -2.05443 0.00909 0.00000 0.02967 0.03004 -2.02439 D35 0.34386 0.00692 0.00000 0.00732 0.00751 0.35137 D36 -2.06743 0.00304 0.00000 0.02558 0.02567 -2.04176 D37 -2.07842 -0.00131 0.00000 0.02441 0.02433 -2.05409 D38 -0.00070 0.00036 0.00000 -0.00025 -0.00033 -0.00103 D39 2.15317 0.00880 0.00000 0.05533 0.05570 2.20887 D40 -1.73172 0.00662 0.00000 0.03298 0.03318 -1.69855 D41 2.06006 -0.00602 0.00000 -0.03113 -0.03142 2.02864 D42 2.04907 -0.01037 0.00000 -0.03230 -0.03276 2.01631 D43 -2.15640 -0.00870 0.00000 -0.05697 -0.05742 -2.21381 D44 -0.00253 -0.00026 0.00000 -0.00138 -0.00139 -0.00391 D45 2.39577 -0.00243 0.00000 -0.02373 -0.02391 2.37185 Item Value Threshold Converged? Maximum Force 0.078833 0.000450 NO RMS Force 0.014644 0.000300 NO Maximum Displacement 0.116548 0.001800 NO RMS Displacement 0.030855 0.001200 NO Predicted change in Energy=-1.976584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072956 0.029221 0.081090 2 6 0 -0.047001 -0.081016 1.503774 3 6 0 2.434386 -0.072515 0.609163 4 6 0 1.431751 0.023722 -0.407992 5 1 0 1.659614 -0.093034 -1.483935 6 1 0 3.459471 -0.008482 0.245990 7 1 0 -1.058188 -0.000135 1.889192 8 6 0 2.050255 1.811123 1.858978 9 1 0 2.833512 1.771440 2.642763 10 1 0 2.265676 2.646950 1.161516 11 6 0 0.705495 1.819203 2.354684 12 1 0 0.611198 1.783877 3.458430 13 1 0 0.103331 2.664218 1.960633 14 1 0 -0.774487 0.149186 -0.584524 15 1 0 2.309131 -0.882004 1.319842 16 1 0 0.489685 -0.918982 1.949534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431982 0.000000 3 C 2.421893 2.637743 0.000000 4 C 1.444145 2.419200 1.431483 0.000000 5 H 2.231979 3.440797 2.231983 1.105986 0.000000 6 H 3.390737 3.725940 1.089401 2.130816 2.497854 7 H 2.132975 1.085167 3.720455 3.387834 4.332789 8 C 3.200902 2.846901 2.292965 2.952372 3.866973 9 H 4.149477 3.609189 2.773986 3.785044 4.678026 10 H 3.581598 3.592689 2.780117 3.168613 3.856583 11 C 2.961988 2.213850 3.100727 3.373956 4.393403 12 H 3.843820 2.780599 3.858566 4.326740 5.389707 13 H 3.236791 2.787047 3.840573 3.787784 4.678622 14 H 1.084248 2.223335 3.430876 2.216843 2.606234 15 H 2.713911 2.495350 1.084448 2.139053 2.984210 16 H 2.136314 1.090377 2.508977 2.708157 3.720166 6 7 8 9 10 6 H 0.000000 7 H 4.807226 0.000000 8 C 2.810442 3.597775 0.000000 9 H 3.050323 4.341851 1.108776 0.000000 10 H 3.051992 4.310990 1.109714 1.811918 0.000000 11 C 3.920639 2.576286 1.433237 2.147958 2.131426 12 H 4.652417 2.903800 2.151715 2.367308 2.959393 13 H 4.620283 2.907405 2.128056 2.952328 2.305347 14 H 4.317525 2.494405 4.088020 5.105364 4.304657 15 H 1.799856 3.527136 2.758735 3.010957 3.532771 16 H 3.542697 1.801064 3.145958 3.634895 4.060910 11 12 13 14 15 11 C 0.000000 12 H 1.108330 0.000000 13 H 1.109923 1.810062 0.000000 14 H 3.690292 4.575786 3.684261 0.000000 15 H 3.307426 3.816210 4.225146 3.768112 0.000000 16 H 2.776397 3.097899 3.603986 3.026643 1.925685 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 -1.185458 0.923053 -0.379409 2 6 0 -0.182493 1.305517 0.568406 3 6 0 -0.702213 -1.279709 0.503700 4 6 0 -1.476009 -0.491300 -0.406681 5 1 0 -2.355345 -0.891705 -0.944871 6 1 0 -0.872921 -2.353476 0.435318 7 1 0 0.099686 2.353074 0.544185 8 6 0 1.441874 -0.897784 -0.213732 9 1 0 2.061089 -1.519668 0.463925 10 1 0 1.465392 -1.327785 -1.236479 11 6 0 1.740007 0.503731 -0.181436 12 1 0 2.550504 0.795917 0.515786 13 1 0 1.949093 0.925693 -1.186503 14 1 0 -1.666928 1.619474 -1.056740 15 1 0 -0.693021 -0.938504 1.533031 16 1 0 -0.351794 0.955932 1.587253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5781376 3.1664718 2.2449458 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 120.8469145411 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= 0.736D+00 DiagD=T ESCF= 102.669701 Diff= 0.983D+02 RMSDP= 0.243D+00. It= 2 PL= 0.775D-01 DiagD=T ESCF= 25.688818 Diff=-0.770D+02 RMSDP= 0.519D-01. It= 3 PL= 0.505D-01 DiagD=F ESCF= 8.600758 Diff=-0.171D+02 RMSDP= 0.566D-01. It= 4 PL= 0.140D-01 DiagD=F ESCF= -2.188838 Diff=-0.108D+02 RMSDP= 0.130D-01. It= 5 PL= 0.175D-01 DiagD=F ESCF= 5.376454 Diff= 0.757D+01 RMSDP= 0.765D-02. It= 6 PL= 0.596D-02 DiagD=F ESCF= 5.090698 Diff=-0.286D+00 RMSDP= 0.301D-02. It= 7 PL= 0.172D-02 DiagD=F ESCF= 5.052222 Diff=-0.385D-01 RMSDP= 0.606D-03. It= 8 PL= 0.405D-03 DiagD=F ESCF= 5.061926 Diff= 0.970D-02 RMSDP= 0.328D-03. It= 9 PL= 0.236D-03 DiagD=F ESCF= 5.061447 Diff=-0.479D-03 RMSDP= 0.517D-03. It= 10 PL= 0.112D-03 DiagD=F ESCF= 5.060619 Diff=-0.828D-03 RMSDP= 0.129D-03. It= 11 PL= 0.658D-04 DiagD=F ESCF= 5.060968 Diff= 0.349D-03 RMSDP= 0.768D-04. It= 12 PL= 0.465D-04 DiagD=F ESCF= 5.060941 Diff=-0.271D-04 RMSDP= 0.175D-03. It= 13 PL= 0.317D-04 DiagD=F ESCF= 5.060853 Diff=-0.882D-04 RMSDP= 0.274D-04. It= 14 PL= 0.222D-04 DiagD=F ESCF= 5.060905 Diff= 0.527D-04 RMSDP= 0.126D-04. It= 15 PL= 0.878D-05 DiagD=F ESCF= 5.060905 Diff=-0.728D-06 RMSDP= 0.184D-04. It= 16 PL= 0.510D-05 DiagD=F ESCF= 5.060904 Diff=-0.112D-05 RMSDP= 0.583D-05. 4-point extrapolation. It= 17 PL= 0.367D-05 DiagD=F ESCF= 5.060904 Diff= 0.308D-06 RMSDP= 0.390D-05. It= 18 PL= 0.474D-05 DiagD=F ESCF= 5.060904 Diff=-0.772D-07 RMSDP= 0.198D-04. It= 19 PL= 0.216D-05 DiagD=F ESCF= 5.060903 Diff=-0.106D-05 RMSDP= 0.133D-05. It= 20 PL= 0.348D-05 DiagD=F ESCF= 5.060904 Diff= 0.102D-05 RMSDP= 0.233D-05. It= 21 PL= 0.140D-05 DiagD=F ESCF= 5.060904 Diff=-0.215D-07 RMSDP= 0.273D-05. It= 22 PL= 0.117D-05 DiagD=F ESCF= 5.060904 Diff=-0.246D-07 RMSDP= 0.995D-06. It= 23 PL= 0.755D-06 DiagD=F ESCF= 5.060904 Diff= 0.485D-08 RMSDP= 0.655D-06. 3-point extrapolation. It= 24 PL= 0.437D-06 DiagD=F ESCF= 5.060904 Diff=-0.193D-08 RMSDP= 0.140D-05. It= 25 PL= 0.174D-05 DiagD=F ESCF= 5.060904 Diff=-0.159D-08 RMSDP= 0.701D-06. It= 26 PL= 0.626D-06 DiagD=F ESCF= 5.060904 Diff= 0.309D-08 RMSDP= 0.636D-06. It= 27 PL= 0.428D-06 DiagD=F ESCF= 5.060904 Diff=-0.174D-08 RMSDP= 0.191D-05. It= 28 PL= 0.276D-06 DiagD=F ESCF= 5.060904 Diff=-0.961D-08 RMSDP= 0.171D-06. It= 29 PL= 0.195D-06 DiagD=F ESCF= 5.060904 Diff= 0.714D-08 RMSDP= 0.824D-07. Energy= 0.185988428889 NIter= 30. Dipole moment= 0.071920 0.002293 0.081019 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.075148069 0.000311494 0.010912636 2 6 -0.021299473 0.027498709 -0.027095690 3 6 -0.014254311 0.027315976 -0.033463783 4 6 -0.047532835 -0.016844445 0.044992376 5 1 -0.000669319 0.015560366 0.008353607 6 1 0.009910435 0.009697219 0.002892970 7 1 -0.010522900 0.005788668 0.007861770 8 6 -0.016760801 -0.003895556 0.006221309 9 1 0.001667890 -0.017593419 -0.009450963 10 1 0.002656699 -0.016625346 -0.011592347 11 6 0.031553611 -0.014004185 -0.019105683 12 1 -0.007267843 -0.018820061 -0.006402253 13 1 -0.010424429 -0.017570747 -0.007800358 14 1 -0.003739760 0.005188759 -0.001604636 15 1 -0.002347631 0.005700253 0.021396002 16 1 0.013882596 0.008292316 0.013885042 ------------------------------------------------------------------- Cartesian Forces: Max 0.075148069 RMS 0.020257159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053268920 RMS 0.010999910 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 --- -0.08464 -0.00447 0.00006 0.00783 0.01035 Eigenvalues --- 0.01146 0.01375 0.01773 0.02231 0.02406 Eigenvalues --- 0.02520 0.02822 0.03199 0.03761 0.03907 Eigenvalues --- 0.04283 0.05264 0.05816 0.05853 0.06508 Eigenvalues --- 0.07712 0.08078 0.08734 0.08906 0.09336 Eigenvalues --- 0.10272 0.15092 0.18541 0.23916 0.26995 Eigenvalues --- 0.29453 0.31004 0.31109 0.32100 0.32345 Eigenvalues --- 0.33911 0.35967 0.37072 0.37344 0.40299 Eigenvalues --- 0.41593 0.445851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11990 0.17350 0.00357 -0.01411 0.48376 R6 R7 R8 R9 R10 1 -0.02214 -0.10899 -0.02355 0.50951 -0.00298 R11 R12 R13 R14 R15 1 0.00053 0.27182 0.18437 -0.00432 -0.00340 R16 R17 R18 R19 A1 1 -0.11134 -0.00388 -0.00253 0.19563 0.00017 A2 A3 A4 A5 A6 1 0.03039 -0.03259 0.06764 0.00083 0.11479 A7 A8 A9 A10 A11 1 0.04421 0.06778 -0.02051 0.07366 0.04099 A12 A13 A14 A15 A16 1 -0.09588 -0.00111 -0.02331 0.03246 -0.06825 A17 A18 A19 A20 A21 1 -0.07018 0.00753 -0.07240 -0.05689 -0.00308 A22 A23 A24 A25 A26 1 0.01784 0.04501 0.04654 -0.02679 -0.04837 A27 A28 A29 A30 A31 1 -0.05169 -0.03947 -0.05352 -0.03936 -0.02252 A32 A33 A34 A35 A36 1 0.04902 0.04864 -0.01402 0.01469 -0.05243 A37 D1 D2 D3 D4 1 -0.05101 -0.12252 0.01543 0.13844 -0.06828 D5 D6 D7 D8 D9 1 0.06967 0.19268 0.01838 0.06669 -0.03314 D10 D11 D12 D13 D14 1 0.01517 -0.00840 -0.02987 0.01225 0.09878 D15 D16 D17 D18 D19 1 0.05686 -0.02118 -0.06309 -0.11610 -0.15801 D20 D21 D22 D23 D24 1 0.02942 -0.00438 0.01313 -0.00498 -0.03878 D25 D26 D27 D28 D29 1 -0.02127 -0.00388 0.00937 -0.05625 0.05113 D30 D31 D32 D33 D34 1 0.00467 -0.01873 -0.00549 -0.07110 0.03628 D35 D36 D37 D38 D39 1 -0.01019 0.04880 0.06204 -0.00358 0.10381 D40 D41 D42 D43 D44 1 0.05734 -0.05781 -0.04457 -0.11018 -0.00280 D45 1 -0.04927 RFO step: Lambda0=6.051116507D-03 Lambda=-6.26682065D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.03573364 RMS(Int)= 0.00089760 Iteration 2 RMS(Cart)= 0.00077690 RMS(Int)= 0.00056727 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00056727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70605 -0.02616 0.00000 -0.04233 -0.04196 2.66409 R2 2.72904 -0.05327 0.00000 -0.02435 -0.02396 2.70508 R3 2.04893 0.00448 0.00000 0.00839 0.00839 2.05732 R4 2.05067 0.01124 0.00000 0.00819 0.00830 2.05896 R5 4.18357 -0.02981 0.00000 -0.00106 -0.00118 4.18239 R6 2.06051 0.01335 0.00000 0.01031 0.01040 2.07092 R7 2.70511 -0.02534 0.00000 -0.04237 -0.04239 2.66272 R8 2.05867 0.01430 0.00000 0.00947 0.00947 2.06814 R9 4.33308 -0.03605 0.00000 -0.02968 -0.02984 4.30323 R10 2.04931 0.01004 0.00000 0.00780 0.00780 2.05711 R11 2.09001 -0.00991 0.00000 -0.00536 -0.00536 2.08465 R12 5.31097 -0.01264 0.00000 -0.02307 -0.02304 5.28792 R13 4.86848 -0.00479 0.00000 0.00701 0.00707 4.87555 R14 2.09528 -0.00487 0.00000 -0.00596 -0.00596 2.08932 R15 2.09706 -0.00472 0.00000 -0.00521 -0.00521 2.09184 R16 2.70843 -0.02007 0.00000 -0.04186 -0.04226 2.66617 R17 2.09444 -0.00516 0.00000 -0.00593 -0.00593 2.08851 R18 2.09745 -0.00495 0.00000 -0.00515 -0.00515 2.09230 R19 5.24663 -0.01385 0.00000 -0.04874 -0.04885 5.19778 A1 1.99873 0.01391 0.00000 0.02536 0.02579 2.02452 A2 2.15670 -0.00786 0.00000 -0.01075 -0.01099 2.14571 A3 2.12694 -0.00597 0.00000 -0.01510 -0.01534 2.11161 A4 2.00996 0.00704 0.00000 0.02975 0.02915 2.03911 A5 1.86222 -0.02076 0.00000 -0.04709 -0.04665 1.81557 A6 2.00875 0.00274 0.00000 0.02796 0.02633 2.03508 A7 1.95059 -0.00221 0.00000 0.00775 0.00618 1.95677 A8 2.00230 0.00691 0.00000 0.02561 0.02487 2.02717 A9 1.78722 -0.01863 0.00000 -0.03542 -0.03501 1.75221 A10 2.02077 0.00724 0.00000 0.03333 0.03097 2.05173 A11 1.95091 -0.00090 0.00000 0.01086 0.00960 1.96051 A12 1.80971 -0.00516 0.00000 -0.05182 -0.05106 1.75865 A13 2.00274 0.01533 0.00000 0.02714 0.02698 2.02972 A14 2.12201 -0.00829 0.00000 -0.01357 -0.01387 2.10813 A15 2.14106 -0.00616 0.00000 -0.00708 -0.00729 2.13377 A16 1.81065 -0.00864 0.00000 -0.04186 -0.04200 1.76865 A17 1.81691 -0.00634 0.00000 -0.04264 -0.04241 1.77450 A18 1.92872 0.00318 0.00000 0.01144 0.01151 1.94023 A19 1.59912 -0.00976 0.00000 -0.04521 -0.04511 1.55401 A20 1.60040 -0.00897 0.00000 -0.04488 -0.04462 1.55578 A21 2.30854 0.00595 0.00000 0.01510 0.01517 2.32370 A22 1.91146 0.00148 0.00000 0.01295 0.01105 1.92251 A23 2.00261 0.00752 0.00000 0.02692 0.02686 2.02947 A24 1.97716 0.00069 0.00000 0.02092 0.02042 1.99758 A25 1.75295 0.00544 0.00000 0.01831 0.01810 1.77105 A26 1.90338 -0.00835 0.00000 -0.04208 -0.04208 1.86131 A27 1.90986 -0.00756 0.00000 -0.04459 -0.04463 1.86523 A28 2.18444 0.00784 0.00000 0.01933 0.01914 2.20357 A29 1.67014 -0.01014 0.00000 -0.04611 -0.04574 1.62440 A30 1.67306 -0.01020 0.00000 -0.04813 -0.04798 1.62508 A31 0.68242 0.00526 0.00000 0.00922 0.00883 0.69125 A32 2.00875 0.00815 0.00000 0.02597 0.02572 2.03446 A33 1.97201 -0.00035 0.00000 0.02069 0.02044 1.99245 A34 1.58770 0.00470 0.00000 0.01378 0.01416 1.60186 A35 1.90886 0.00141 0.00000 0.01332 0.01146 1.92032 A36 1.67828 -0.00828 0.00000 -0.04162 -0.04200 1.63628 A37 2.28746 -0.00448 0.00000 -0.03460 -0.03489 2.25256 D1 3.06187 0.00247 0.00000 -0.01878 -0.01916 3.04272 D2 1.21249 0.00007 0.00000 -0.00754 -0.00683 1.20567 D3 -0.91325 0.00945 0.00000 0.05422 0.05485 -0.85840 D4 -0.03711 0.00070 0.00000 -0.00570 -0.00633 -0.04344 D5 -1.88649 -0.00171 0.00000 0.00555 0.00600 -1.88049 D6 2.27095 0.00768 0.00000 0.06731 0.06767 2.33863 D7 -0.01412 -0.00446 0.00000 -0.01158 -0.01159 -0.02571 D8 2.93325 -0.00013 0.00000 0.02376 0.02341 2.95666 D9 3.08567 -0.00278 0.00000 -0.02432 -0.02405 3.06161 D10 -0.25015 0.00155 0.00000 0.01102 0.01095 -0.23920 D11 -1.04372 0.01105 0.00000 0.02190 0.02175 -1.02197 D12 3.12200 0.00250 0.00000 0.00075 0.00154 3.12355 D13 1.03463 0.01033 0.00000 0.03652 0.03542 1.07006 D14 -3.07243 -0.00003 0.00000 0.01437 0.01463 -3.05779 D15 0.26576 -0.00418 0.00000 -0.02066 -0.02019 0.24556 D16 -1.05789 0.00056 0.00000 0.00339 0.00307 -1.05483 D17 2.28029 -0.00359 0.00000 -0.03164 -0.03176 2.24853 D18 0.89761 -0.01382 0.00000 -0.06556 -0.06658 0.83103 D19 -2.04740 -0.01798 0.00000 -0.10059 -0.10140 -2.14880 D20 -3.11889 -0.00218 0.00000 -0.00035 -0.00071 -3.11960 D21 -1.11896 -0.00634 0.00000 -0.01873 -0.01812 -1.13708 D22 1.00936 -0.00762 0.00000 -0.01322 -0.01321 0.99615 D23 1.05610 -0.00038 0.00000 -0.00170 -0.00271 1.05339 D24 3.05603 -0.00454 0.00000 -0.02007 -0.02012 3.03591 D25 -1.09883 -0.00583 0.00000 -0.01457 -0.01521 -1.11405 D26 -0.00237 -0.00072 0.00000 -0.00089 -0.00108 -0.00345 D27 -0.01470 -0.00381 0.00000 -0.00252 -0.00287 -0.01757 D28 2.03836 -0.00367 0.00000 -0.02811 -0.02843 2.00993 D29 -2.03492 0.00515 0.00000 0.03202 0.03208 -2.00284 D30 0.34084 0.00264 0.00000 0.00944 0.00944 0.35028 D31 0.00816 0.00222 0.00000 0.00026 0.00032 0.00848 D32 -0.00417 -0.00087 0.00000 -0.00137 -0.00146 -0.00563 D33 2.04890 -0.00073 0.00000 -0.02696 -0.02703 2.02187 D34 -2.02439 0.00808 0.00000 0.03317 0.03348 -1.99091 D35 0.35137 0.00558 0.00000 0.01059 0.01084 0.36222 D36 -2.04176 0.00319 0.00000 0.02704 0.02713 -2.01464 D37 -2.05409 0.00010 0.00000 0.02542 0.02534 -2.02875 D38 -0.00103 0.00024 0.00000 -0.00018 -0.00023 -0.00125 D39 2.20887 0.00905 0.00000 0.05995 0.06029 2.26916 D40 -1.69855 0.00655 0.00000 0.03737 0.03765 -1.66090 D41 2.02864 -0.00614 0.00000 -0.03372 -0.03402 1.99461 D42 2.01631 -0.00924 0.00000 -0.03535 -0.03581 1.98049 D43 -2.21381 -0.00910 0.00000 -0.06095 -0.06138 -2.27519 D44 -0.00391 -0.00028 0.00000 -0.00082 -0.00086 -0.00478 D45 2.37185 -0.00278 0.00000 -0.02340 -0.02350 2.34835 Item Value Threshold Converged? Maximum Force 0.053269 0.000450 NO RMS Force 0.011000 0.000300 NO Maximum Displacement 0.119526 0.001800 NO RMS Displacement 0.035737 0.001200 NO Predicted change in Energy=-2.075744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088121 0.046936 0.112974 2 6 0 -0.070167 -0.093782 1.506752 3 6 0 2.447054 -0.073216 0.605474 4 6 0 1.435903 0.040409 -0.369254 5 1 0 1.648803 -0.029784 -1.449385 6 1 0 3.476928 0.003830 0.243311 7 1 0 -1.081817 0.004485 1.899235 8 6 0 2.039049 1.795932 1.840519 9 1 0 2.841264 1.734727 2.598877 10 1 0 2.263189 2.598883 1.112246 11 6 0 0.715886 1.804242 2.330151 12 1 0 0.594448 1.747762 3.427196 13 1 0 0.086156 2.617493 1.920334 14 1 0 -0.748937 0.205355 -0.564875 15 1 0 2.331765 -0.846526 1.362905 16 1 0 0.479138 -0.913976 1.982679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409778 0.000000 3 C 2.412790 2.673785 0.000000 4 C 1.431469 2.409493 1.409053 0.000000 5 H 2.209656 3.420190 2.204889 1.103148 0.000000 6 H 3.391586 3.766655 1.094413 2.131280 2.491664 7 H 2.135717 1.089557 3.759359 3.389137 4.320963 8 C 3.138394 2.851529 2.277173 2.885956 3.782724 9 H 4.075309 3.607300 2.719874 3.695342 4.574264 10 H 3.498842 3.584778 2.725938 3.070022 3.721467 11 C 2.897945 2.213224 3.081606 3.303985 4.303357 12 H 3.759421 2.742463 3.835391 4.246897 5.296450 13 H 3.142343 2.747090 3.813477 3.702080 4.561244 14 H 1.088688 2.200420 3.414919 2.199772 2.566477 15 H 2.719290 2.521228 1.088578 2.142335 3.007072 16 H 2.138233 1.095883 2.544850 2.712534 3.732155 6 7 8 9 10 6 H 0.000000 7 H 4.850179 0.000000 8 C 2.798249 3.598963 0.000000 9 H 2.991448 4.344399 1.105623 0.000000 10 H 2.993745 4.305731 1.106955 1.814114 0.000000 11 C 3.901247 2.580029 1.410875 2.143427 2.123415 12 H 4.635419 2.860690 2.146331 2.394674 2.977935 13 H 4.597931 2.862240 2.120171 2.971585 2.322246 14 H 4.307169 2.494593 4.011075 5.023728 4.196977 15 H 1.813282 3.558709 2.701181 2.906902 3.455195 16 H 3.585319 1.813039 3.130037 3.602078 4.034931 11 12 13 14 15 11 C 0.000000 12 H 1.105190 0.000000 13 H 1.107198 1.812575 0.000000 14 H 3.617087 4.485569 3.562591 0.000000 15 H 3.251645 3.742980 4.165683 3.783320 0.000000 16 H 2.750544 3.030639 3.553814 3.041561 1.954712 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 -1.137024 0.926393 -0.378397 2 6 0 -0.174132 1.335228 0.566678 3 6 0 -0.725056 -1.280472 0.505676 4 6 0 -1.443078 -0.471843 -0.397647 5 1 0 -2.300738 -0.854207 -0.976572 6 1 0 -0.901095 -2.358198 0.433181 7 1 0 0.139174 2.378121 0.529948 8 6 0 1.403632 -0.908569 -0.212580 9 1 0 1.980597 -1.556306 0.472950 10 1 0 1.378738 -1.352637 -1.226254 11 6 0 1.717673 0.466634 -0.184972 12 1 0 2.510796 0.778488 0.518695 13 1 0 1.900519 0.909817 -1.182993 14 1 0 -1.591543 1.609546 -1.093907 15 1 0 -0.653515 -0.941595 1.537687 16 1 0 -0.315019 0.982740 1.594716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5416206 3.2860067 2.2961971 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 121.7393045010 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= 10.144403 Diff= 0.581D+01 RMSDP= 0.243D+00. It= 2 PL= 0.501D-01 DiagD=T ESCF= 4.903087 Diff=-0.524D+01 RMSDP= 0.597D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 4.539767 Diff=-0.363D+00 RMSDP= 0.280D-02. It= 4 PL= 0.163D-02 DiagD=F ESCF= 4.486480 Diff=-0.533D-01 RMSDP= 0.652D-03. It= 5 PL= 0.747D-03 DiagD=F ESCF= 4.498627 Diff= 0.121D-01 RMSDP= 0.483D-03. 3-point extrapolation. It= 6 PL= 0.483D-03 DiagD=F ESCF= 4.497491 Diff=-0.114D-02 RMSDP= 0.716D-03. It= 7 PL= 0.171D-02 DiagD=F ESCF= 4.494506 Diff=-0.298D-02 RMSDP= 0.708D-03. It= 8 PL= 0.696D-03 DiagD=F ESCF= 4.499344 Diff= 0.484D-02 RMSDP= 0.539D-03. It= 9 PL= 0.477D-03 DiagD=F ESCF= 4.497951 Diff=-0.139D-02 RMSDP= 0.942D-03. It= 10 PL= 0.154D-03 DiagD=F ESCF= 4.495049 Diff=-0.290D-02 RMSDP= 0.208D-03. 4-point extrapolation. It= 11 PL= 0.129D-03 DiagD=F ESCF= 4.496167 Diff= 0.112D-02 RMSDP= 0.163D-03. It= 12 PL= 0.246D-03 DiagD=F ESCF= 4.495784 Diff=-0.383D-03 RMSDP= 0.756D-03. It= 13 PL= 0.801D-04 DiagD=F ESCF= 4.494108 Diff=-0.168D-02 RMSDP= 0.954D-04. It= 14 PL= 0.527D-04 DiagD=F ESCF= 4.495907 Diff= 0.180D-02 RMSDP= 0.732D-04. 3-point extrapolation. It= 15 PL= 0.410D-04 DiagD=F ESCF= 4.495882 Diff=-0.255D-04 RMSDP= 0.199D-03. It= 16 PL= 0.166D-03 DiagD=F ESCF= 4.495872 Diff=-0.102D-04 RMSDP= 0.828D-04. It= 17 PL= 0.452D-04 DiagD=F ESCF= 4.495893 Diff= 0.209D-04 RMSDP= 0.643D-04. It= 18 PL= 0.366D-04 DiagD=F ESCF= 4.495873 Diff=-0.197D-04 RMSDP= 0.209D-03. It= 19 PL= 0.420D-05 DiagD=F ESCF= 4.495754 Diff=-0.119D-03 RMSDP= 0.404D-05. It= 20 PL= 0.485D-05 DiagD=F ESCF= 4.495842 Diff= 0.886D-04 RMSDP= 0.341D-05. 3-point extrapolation. It= 21 PL= 0.288D-05 DiagD=F ESCF= 4.495842 Diff=-0.556D-07 RMSDP= 0.679D-05. It= 22 PL= 0.941D-05 DiagD=F ESCF= 4.495842 Diff=-0.484D-07 RMSDP= 0.418D-05. It= 23 PL= 0.329D-05 DiagD=F ESCF= 4.495842 Diff= 0.899D-07 RMSDP= 0.322D-05. It= 24 PL= 0.230D-05 DiagD=F ESCF= 4.495842 Diff=-0.494D-07 RMSDP= 0.934D-05. It= 25 PL= 0.366D-06 DiagD=F ESCF= 4.495842 Diff=-0.244D-06 RMSDP= 0.459D-06. 4-point extrapolation. It= 26 PL= 0.256D-06 DiagD=F ESCF= 4.495842 Diff= 0.169D-06 RMSDP= 0.360D-06. It= 27 PL= 0.278D-06 DiagD=F ESCF= 4.495842 Diff= 0.504D-08 RMSDP= 0.237D-05. It= 28 PL= 0.298D-06 DiagD=F ESCF= 4.495842 Diff=-0.201D-07 RMSDP= 0.288D-06. It= 29 PL= 0.156D-06 DiagD=F ESCF= 4.495842 Diff= 0.141D-07 RMSDP= 0.219D-06. 3-point extrapolation. It= 30 PL= 0.107D-06 DiagD=F ESCF= 4.495842 Diff=-0.228D-09 RMSDP= 0.387D-06. It= 31 PL= 0.373D-06 DiagD=F ESCF= 4.495842 Diff=-0.293D-09 RMSDP= 0.282D-06. It= 32 PL= 0.141D-06 DiagD=F ESCF= 4.495842 Diff= 0.515D-09 RMSDP= 0.218D-06. It= 33 PL= 0.107D-06 DiagD=F ESCF= 4.495842 Diff=-0.236D-09 RMSDP= 0.589D-06. It= 34 PL= 0.117D-06 DiagD=F ESCF= 4.495842 Diff=-0.984D-09 RMSDP= 0.414D-07. Energy= 0.165222397039 NIter= 35. Dipole moment= 0.097493 -0.008585 0.086247 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051047774 -0.001262958 0.006030165 2 6 -0.019348134 0.016880161 -0.017064763 3 6 -0.005816399 0.017461689 -0.025158818 4 6 -0.034082282 -0.016375218 0.029349550 5 1 0.000053329 0.014743163 0.005240832 6 1 0.005870681 0.008058830 0.003226919 7 1 -0.007173052 0.004973767 0.005701379 8 6 -0.007918218 0.002756032 0.006784386 9 1 0.001795109 -0.016746854 -0.007589168 10 1 0.002460375 -0.014813017 -0.011254453 11 6 0.022743636 -0.006404446 -0.011210100 12 1 -0.006303436 -0.017872552 -0.004832176 13 1 -0.010087098 -0.015785712 -0.007562242 14 1 -0.002606269 0.005349948 -0.001049433 15 1 -0.001936317 0.008096417 0.018015798 16 1 0.011300301 0.010940749 0.011372124 ------------------------------------------------------------------- Cartesian Forces: Max 0.051047774 RMS 0.014728071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033488465 RMS 0.007942725 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 --- -0.08507 -0.00446 0.00006 0.00784 0.01034 Eigenvalues --- 0.01139 0.01383 0.01767 0.02149 0.02227 Eigenvalues --- 0.02512 0.02807 0.03136 0.03700 0.03852 Eigenvalues --- 0.04221 0.05235 0.05804 0.05919 0.06476 Eigenvalues --- 0.07656 0.08026 0.08693 0.08842 0.09285 Eigenvalues --- 0.10157 0.15060 0.18306 0.23951 0.26941 Eigenvalues --- 0.29402 0.31003 0.31109 0.32079 0.32320 Eigenvalues --- 0.33911 0.35931 0.37016 0.37294 0.40329 Eigenvalues --- 0.41566 0.451031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10860 0.17242 0.00426 -0.01257 0.48130 R6 R7 R8 R9 R10 1 -0.01949 -0.09649 -0.02205 0.50780 -0.00199 R11 R12 R13 R14 R15 1 0.00087 0.27173 0.18754 -0.00424 -0.00324 R16 R17 R18 R19 A1 1 -0.10023 -0.00395 -0.00260 0.19109 0.00304 A2 A3 A4 A5 A6 1 0.02732 -0.03289 0.05905 0.00028 0.10755 A7 A8 A9 A10 A11 1 0.03618 0.06277 -0.02029 0.06767 0.03371 A12 A13 A14 A15 A16 1 -0.09721 0.00174 -0.02504 0.02987 -0.07002 A17 A18 A19 A20 A21 1 -0.07082 0.00608 -0.07245 -0.05798 -0.00459 A22 A23 A24 A25 A26 1 0.01311 0.04595 0.04518 -0.02704 -0.05109 A27 A28 A29 A30 A31 1 -0.05242 -0.03973 -0.05406 -0.04090 -0.02395 A32 A33 A34 A35 A36 1 0.04938 0.04593 -0.01159 0.01153 -0.05536 A37 D1 D2 D3 D4 1 -0.05422 -0.12513 0.01588 0.14602 -0.07217 D5 D6 D7 D8 D9 1 0.06884 0.19898 0.01680 0.06463 -0.03301 D10 D11 D12 D13 D14 1 0.01482 -0.00542 -0.02608 0.01210 0.10254 D15 D16 D17 D18 D19 1 0.05944 -0.02060 -0.06370 -0.12358 -0.16668 D20 D21 D22 D23 D24 1 0.02503 -0.00478 0.00979 -0.00877 -0.03857 D25 D26 D27 D28 D29 1 -0.02400 -0.00360 0.00719 -0.06018 0.05426 D30 D31 D32 D33 D34 1 0.00397 -0.01644 -0.00565 -0.07302 0.04142 D35 D36 D37 D38 D39 1 -0.00887 0.05237 0.06316 -0.00421 0.11022 D40 D41 D42 D43 D44 1 0.05994 -0.06068 -0.04989 -0.11726 -0.00283 D45 1 -0.05311 RFO step: Lambda0=2.199577448D-03 Lambda=-4.76855151D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.03518347 RMS(Int)= 0.00073310 Iteration 2 RMS(Cart)= 0.00061546 RMS(Int)= 0.00045094 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00045094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66409 -0.01452 0.00000 -0.01712 -0.01688 2.64721 R2 2.70508 -0.03349 0.00000 -0.01701 -0.01680 2.68828 R3 2.05732 0.00344 0.00000 0.00666 0.00666 2.06399 R4 2.05896 0.00740 0.00000 0.00575 0.00583 2.06480 R5 4.18239 -0.02102 0.00000 -0.02052 -0.02046 4.16192 R6 2.07092 0.00907 0.00000 0.00692 0.00698 2.07789 R7 2.66272 -0.01372 0.00000 -0.01686 -0.01690 2.64582 R8 2.06814 0.00958 0.00000 0.00659 0.00658 2.07472 R9 4.30323 -0.02669 0.00000 -0.05422 -0.05439 4.24884 R10 2.05711 0.00699 0.00000 0.00575 0.00575 2.06286 R11 2.08465 -0.00606 0.00000 -0.00283 -0.00283 2.08182 R12 5.28792 -0.01063 0.00000 -0.04381 -0.04376 5.24416 R13 4.87555 -0.00331 0.00000 0.00020 0.00023 4.87577 R14 2.08932 -0.00298 0.00000 -0.00467 -0.00467 2.08465 R15 2.09184 -0.00284 0.00000 -0.00415 -0.00415 2.08769 R16 2.66617 -0.01010 0.00000 -0.01773 -0.01794 2.64822 R17 2.08851 -0.00319 0.00000 -0.00465 -0.00465 2.08386 R18 2.09230 -0.00306 0.00000 -0.00439 -0.00439 2.08792 R19 5.19778 -0.01273 0.00000 -0.07097 -0.07109 5.12669 A1 2.02452 0.01040 0.00000 0.02151 0.02175 2.04627 A2 2.14571 -0.00585 0.00000 -0.01125 -0.01141 2.13430 A3 2.11161 -0.00450 0.00000 -0.01090 -0.01105 2.10056 A4 2.03911 0.00570 0.00000 0.02031 0.02001 2.05912 A5 1.81557 -0.01533 0.00000 -0.03898 -0.03877 1.77680 A6 2.03508 0.00230 0.00000 0.01904 0.01776 2.05284 A7 1.95677 -0.00151 0.00000 0.00942 0.00843 1.96520 A8 2.02717 0.00549 0.00000 0.01786 0.01735 2.04452 A9 1.75221 -0.01330 0.00000 -0.02429 -0.02407 1.72814 A10 2.05173 0.00500 0.00000 0.02422 0.02245 2.07418 A11 1.96051 -0.00047 0.00000 0.01157 0.01067 1.97119 A12 1.75865 -0.00551 0.00000 -0.05258 -0.05215 1.70650 A13 2.02972 0.01124 0.00000 0.02280 0.02255 2.05227 A14 2.10813 -0.00604 0.00000 -0.00827 -0.00852 2.09962 A15 2.13377 -0.00451 0.00000 -0.00887 -0.00910 2.12467 A16 1.76865 -0.00759 0.00000 -0.03992 -0.03993 1.72873 A17 1.77450 -0.00600 0.00000 -0.04051 -0.04029 1.73421 A18 1.94023 0.00260 0.00000 0.00748 0.00761 1.94784 A19 1.55401 -0.00842 0.00000 -0.04120 -0.04100 1.51302 A20 1.55578 -0.00780 0.00000 -0.04318 -0.04293 1.51285 A21 2.32370 0.00462 0.00000 0.01189 0.01203 2.33573 A22 1.92251 0.00102 0.00000 0.01458 0.01285 1.93536 A23 2.02947 0.00618 0.00000 0.02294 0.02266 2.05212 A24 1.99758 0.00114 0.00000 0.01932 0.01880 2.01638 A25 1.77105 0.00471 0.00000 0.02080 0.02075 1.79181 A26 1.86131 -0.00749 0.00000 -0.04467 -0.04464 1.81667 A27 1.86523 -0.00723 0.00000 -0.04667 -0.04674 1.81849 A28 2.20357 0.00625 0.00000 0.02149 0.02143 2.22501 A29 1.62440 -0.00864 0.00000 -0.04495 -0.04456 1.57984 A30 1.62508 -0.00901 0.00000 -0.05028 -0.05013 1.57495 A31 0.69125 0.00384 0.00000 0.01085 0.01058 0.70183 A32 2.03446 0.00633 0.00000 0.02042 0.02006 2.05452 A33 1.99245 0.00057 0.00000 0.01959 0.01936 2.01181 A34 1.60186 0.00412 0.00000 0.01494 0.01531 1.61717 A35 1.92032 0.00107 0.00000 0.01641 0.01461 1.93493 A36 1.63628 -0.00767 0.00000 -0.04560 -0.04595 1.59033 A37 2.25256 -0.00463 0.00000 -0.03576 -0.03598 2.21658 D1 3.04272 0.00107 0.00000 -0.01447 -0.01469 3.02803 D2 1.20567 -0.00017 0.00000 -0.01015 -0.00969 1.19598 D3 -0.85840 0.00861 0.00000 0.05104 0.05136 -0.80704 D4 -0.04344 0.00022 0.00000 -0.00110 -0.00146 -0.04490 D5 -1.88049 -0.00102 0.00000 0.00322 0.00354 -1.87695 D6 2.33863 0.00776 0.00000 0.06441 0.06459 2.40322 D7 -0.02571 -0.00360 0.00000 -0.01250 -0.01249 -0.03820 D8 2.95666 0.00071 0.00000 0.02547 0.02536 2.98202 D9 3.06161 -0.00283 0.00000 -0.02563 -0.02549 3.03612 D10 -0.23920 0.00148 0.00000 0.01234 0.01236 -0.22684 D11 -1.02197 0.00824 0.00000 0.01960 0.01934 -1.00263 D12 3.12355 0.00204 0.00000 0.00574 0.00644 3.12998 D13 1.07006 0.00812 0.00000 0.03222 0.03108 1.10113 D14 -3.05779 0.00045 0.00000 0.01033 0.01050 -3.04730 D15 0.24556 -0.00381 0.00000 -0.02837 -0.02805 0.21751 D16 -1.05483 0.00050 0.00000 0.00452 0.00442 -1.05040 D17 2.24853 -0.00375 0.00000 -0.03417 -0.03413 2.21441 D18 0.83103 -0.01230 0.00000 -0.06377 -0.06440 0.76663 D19 -2.14880 -0.01656 0.00000 -0.10247 -0.10295 -2.25175 D20 -3.11960 -0.00177 0.00000 -0.00666 -0.00685 -3.12645 D21 -1.13708 -0.00492 0.00000 -0.01611 -0.01558 -1.15267 D22 0.99615 -0.00583 0.00000 -0.01351 -0.01340 0.98275 D23 1.05339 -0.00091 0.00000 -0.00728 -0.00802 1.04537 D24 3.03591 -0.00406 0.00000 -0.01673 -0.01675 3.01915 D25 -1.11405 -0.00497 0.00000 -0.01414 -0.01457 -1.12862 D26 -0.00345 -0.00064 0.00000 -0.00063 -0.00079 -0.00424 D27 -0.01757 -0.00286 0.00000 -0.00381 -0.00411 -0.02168 D28 2.00993 -0.00372 0.00000 -0.03173 -0.03204 1.97789 D29 -2.00284 0.00486 0.00000 0.03372 0.03376 -1.96908 D30 0.35028 0.00231 0.00000 0.01029 0.01034 0.36062 D31 0.00848 0.00147 0.00000 0.00185 0.00190 0.01038 D32 -0.00563 -0.00074 0.00000 -0.00133 -0.00142 -0.00705 D33 2.02187 -0.00161 0.00000 -0.02925 -0.02935 1.99252 D34 -1.99091 0.00697 0.00000 0.03620 0.03645 -1.95445 D35 0.36222 0.00443 0.00000 0.01277 0.01303 0.37524 D36 -2.01464 0.00322 0.00000 0.03051 0.03063 -1.98401 D37 -2.02875 0.00100 0.00000 0.02733 0.02731 -2.00144 D38 -0.00125 0.00014 0.00000 -0.00060 -0.00062 -0.00187 D39 2.26916 0.00872 0.00000 0.06485 0.06518 2.33434 D40 -1.66090 0.00617 0.00000 0.04142 0.04175 -1.61915 D41 1.99461 -0.00577 0.00000 -0.03471 -0.03497 1.95965 D42 1.98049 -0.00798 0.00000 -0.03789 -0.03828 1.94221 D43 -2.27519 -0.00885 0.00000 -0.06581 -0.06621 -2.34140 D44 -0.00478 -0.00027 0.00000 -0.00036 -0.00041 -0.00519 D45 2.34835 -0.00281 0.00000 -0.02379 -0.02384 2.32451 Item Value Threshold Converged? Maximum Force 0.033488 0.000450 NO RMS Force 0.007943 0.000300 NO Maximum Displacement 0.106394 0.001800 NO RMS Displacement 0.035209 0.001200 NO Predicted change in Energy=-1.670306D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096834 0.061976 0.136939 2 6 0 -0.094618 -0.099578 1.515204 3 6 0 2.461389 -0.065426 0.607471 4 6 0 1.437212 0.054871 -0.339575 5 1 0 1.642277 0.026517 -1.421600 6 1 0 3.493364 0.021299 0.242943 7 1 0 -1.107884 0.012000 1.908539 8 6 0 2.037233 1.779005 1.821320 9 1 0 2.853932 1.693521 2.557957 10 1 0 2.268691 2.549567 1.064254 11 6 0 0.722959 1.785670 2.307636 12 1 0 0.579097 1.703368 3.397840 13 1 0 0.066492 2.565765 1.881890 14 1 0 -0.731742 0.251923 -0.548856 15 1 0 2.353591 -0.798073 1.409495 16 1 0 0.467958 -0.899635 2.017680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400846 0.000000 3 C 2.414281 2.712622 0.000000 4 C 1.422578 2.410511 1.400109 0.000000 5 H 2.195153 3.414312 2.190097 1.101651 0.000000 6 H 3.398427 3.808790 1.097896 2.137338 2.489428 7 H 2.142990 1.092643 3.799800 3.396080 4.318960 8 C 3.090385 2.857897 2.248392 2.828804 3.707254 9 H 4.015577 3.605064 2.655632 3.617729 4.481504 10 H 3.430012 3.578625 2.661573 2.980873 3.596893 11 C 2.841669 2.202395 3.056021 3.242461 4.224567 12 H 3.682420 2.692364 3.802343 4.173987 5.212406 13 H 3.052005 2.695268 3.779265 3.621929 4.454652 14 H 1.092214 2.188567 3.410848 2.187918 2.539381 15 H 2.729842 2.548097 1.091620 2.150932 3.033318 16 H 2.144671 1.099574 2.580380 2.721614 3.750390 6 7 8 9 10 6 H 0.000000 7 H 4.893442 0.000000 8 C 2.775090 3.608555 0.000000 9 H 2.926515 4.352613 1.103150 0.000000 10 H 2.926861 4.307356 1.104757 1.818370 0.000000 11 C 3.879576 2.580149 1.401380 2.147603 2.125753 12 H 4.612557 2.815075 2.148789 2.424948 3.002732 13 H 4.572079 2.810975 2.122847 2.997949 2.349143 14 H 4.304840 2.497566 3.951827 4.958583 4.109001 15 H 1.825184 3.589857 2.628880 2.788789 3.366465 16 H 3.626416 1.823805 3.110674 3.565001 4.006077 11 12 13 14 15 11 C 0.000000 12 H 1.102729 0.000000 13 H 1.104878 1.817854 0.000000 14 H 3.553601 4.404702 3.449575 0.000000 15 H 3.184548 3.655072 4.095043 3.802224 0.000000 16 H 2.712925 2.948359 3.491218 3.058181 1.983890 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 -1.100326 0.932337 -0.373909 2 6 0 -0.155495 1.365293 0.565353 3 6 0 -0.733252 -1.284490 0.509089 4 6 0 -1.419738 -0.453875 -0.384847 5 1 0 -2.259041 -0.826058 -0.993686 6 1 0 -0.918202 -2.363986 0.432560 7 1 0 0.179493 2.404053 0.514079 8 6 0 1.364410 -0.925263 -0.216193 9 1 0 1.904317 -1.592053 0.477226 10 1 0 1.287751 -1.379776 -1.220200 11 6 0 1.692024 0.437093 -0.193370 12 1 0 2.468860 0.765933 0.516843 13 1 0 1.842046 0.902749 -1.184033 14 1 0 -1.534690 1.604696 -1.117007 15 1 0 -0.593197 -0.948707 1.538297 16 1 0 -0.263070 1.006575 1.599186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4866516 3.4071675 2.3396414 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 122.4131995336 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= 9.715072 Diff= 0.538D+01 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 4.439249 Diff=-0.528D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 4.079599 Diff=-0.360D+00 RMSDP= 0.256D-02. It= 4 PL= 0.157D-02 DiagD=F ESCF= 4.031557 Diff=-0.480D-01 RMSDP= 0.385D-03. It= 5 PL= 0.664D-03 DiagD=F ESCF= 4.043858 Diff= 0.123D-01 RMSDP= 0.259D-03. It= 6 PL= 0.341D-03 DiagD=F ESCF= 4.043511 Diff=-0.347D-03 RMSDP= 0.350D-03. It= 7 PL= 0.110D-03 DiagD=F ESCF= 4.043066 Diff=-0.445D-03 RMSDP= 0.107D-03. It= 8 PL= 0.794D-04 DiagD=F ESCF= 4.043168 Diff= 0.103D-03 RMSDP= 0.832D-04. 3-point extrapolation. It= 9 PL= 0.572D-04 DiagD=F ESCF= 4.043135 Diff=-0.332D-04 RMSDP= 0.224D-03. It= 10 PL= 0.224D-03 DiagD=F ESCF= 4.043122 Diff=-0.136D-04 RMSDP= 0.945D-04. It= 11 PL= 0.625D-04 DiagD=F ESCF= 4.043149 Diff= 0.276D-04 RMSDP= 0.729D-04. It= 12 PL= 0.463D-04 DiagD=F ESCF= 4.043124 Diff=-0.255D-04 RMSDP= 0.215D-03. It= 13 PL= 0.590D-05 DiagD=F ESCF= 4.042994 Diff=-0.130D-03 RMSDP= 0.786D-05. 4-point extrapolation. It= 14 PL= 0.562D-05 DiagD=F ESCF= 4.043086 Diff= 0.918D-04 RMSDP= 0.627D-05. It= 15 PL= 0.304D-05 DiagD=F ESCF= 4.043089 Diff= 0.269D-05 RMSDP= 0.125D-04. It= 16 PL= 0.176D-05 DiagD=F ESCF= 4.043085 Diff=-0.335D-05 RMSDP= 0.210D-05. It= 17 PL= 0.123D-05 DiagD=F ESCF= 4.043085 Diff= 0.227D-06 RMSDP= 0.164D-05. 3-point extrapolation. It= 18 PL= 0.922D-06 DiagD=F ESCF= 4.043085 Diff=-0.129D-07 RMSDP= 0.528D-05. It= 19 PL= 0.417D-05 DiagD=F ESCF= 4.043085 Diff=-0.364D-08 RMSDP= 0.181D-05. It= 20 PL= 0.101D-05 DiagD=F ESCF= 4.043085 Diff= 0.773D-08 RMSDP= 0.140D-05. It= 21 PL= 0.755D-06 DiagD=F ESCF= 4.043085 Diff=-0.937D-08 RMSDP= 0.448D-05. It= 22 PL= 0.448D-07 DiagD=F ESCF= 4.043085 Diff=-0.550D-07 RMSDP= 0.706D-07. Energy= 0.148583560938 NIter= 23. Dipole moment= 0.115846 -0.017515 0.089004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036558554 -0.002323493 0.004350503 2 6 -0.014578583 0.012854584 -0.011830330 3 6 -0.003963593 0.013179522 -0.018504351 4 6 -0.024851403 -0.015476888 0.021285304 5 1 0.000262108 0.013191376 0.003597703 6 1 0.002684821 0.006653005 0.003272618 7 1 -0.004724336 0.003977681 0.003773094 8 6 -0.003366269 0.004369372 0.005567723 9 1 0.001263193 -0.014708902 -0.005682751 10 1 0.001841349 -0.012470147 -0.009717820 11 6 0.016912381 -0.004759773 -0.007802192 12 1 -0.004901702 -0.015807643 -0.003763907 13 1 -0.008618354 -0.013574888 -0.006734546 14 1 -0.001633660 0.004663637 -0.000434178 15 1 -0.001522482 0.008375380 0.013864433 16 1 0.008637977 0.011857179 0.008758697 ------------------------------------------------------------------- Cartesian Forces: Max 0.036558554 RMS 0.011300749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023764476 RMS 0.006094244 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 --- -0.08130 -0.00447 0.00008 0.00784 0.01034 Eigenvalues --- 0.01135 0.01425 0.01761 0.02187 0.02257 Eigenvalues --- 0.02506 0.02804 0.03116 0.03710 0.03862 Eigenvalues --- 0.04187 0.05208 0.05786 0.05917 0.06446 Eigenvalues --- 0.07602 0.07987 0.08656 0.08778 0.09244 Eigenvalues --- 0.10068 0.15026 0.17927 0.23924 0.26882 Eigenvalues --- 0.29345 0.31002 0.31108 0.32060 0.32316 Eigenvalues --- 0.33911 0.35851 0.36973 0.37244 0.40318 Eigenvalues --- 0.41544 0.449661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10970 0.16913 0.00389 -0.01140 0.48731 R6 R7 R8 R9 R10 1 -0.01727 -0.09749 -0.02105 0.52707 -0.00160 R11 R12 R13 R14 R15 1 0.00101 0.28853 0.19164 -0.00313 -0.00215 R16 R17 R18 R19 A1 1 -0.10124 -0.00298 -0.00154 0.20935 0.00291 A2 A3 A4 A5 A6 1 0.02715 -0.03289 0.05044 0.00680 0.09947 A7 A8 A9 A10 A11 1 0.02475 0.05780 -0.01823 0.05807 0.02281 A12 A13 A14 A15 A16 1 -0.08441 0.00105 -0.02756 0.03042 -0.06209 A17 A18 A19 A20 A21 1 -0.06173 0.00386 -0.06354 -0.04869 -0.00805 A22 A23 A24 A25 A26 1 0.00310 0.04257 0.03931 -0.03279 -0.04187 A27 A28 A29 A30 A31 1 -0.04112 -0.04493 -0.04450 -0.02985 -0.02863 A32 A33 A34 A35 A36 1 0.04658 0.03864 -0.01187 0.00204 -0.04639 A37 D1 D2 D3 D4 1 -0.04846 -0.12415 0.01980 0.14035 -0.07572 D5 D6 D7 D8 D9 1 0.06822 0.18877 0.01897 0.05679 -0.02601 D10 D11 D12 D13 D14 1 0.01181 -0.00570 -0.02500 0.00635 0.10465 D15 D16 D17 D18 D19 1 0.07057 -0.02170 -0.05578 -0.11492 -0.14900 D20 D21 D22 D23 D24 1 0.02448 -0.00266 0.00944 -0.00897 -0.03611 D25 D26 D27 D28 D29 1 -0.02400 -0.00347 0.00621 -0.05468 0.04830 D30 D31 D32 D33 D34 1 0.00079 -0.01531 -0.00563 -0.06652 0.03646 D35 D36 D37 D38 D39 1 -0.01105 0.04676 0.05644 -0.00445 0.09853 D40 D41 D42 D43 D44 1 0.05101 -0.05480 -0.04512 -0.10601 -0.00303 D45 1 -0.05055 RFO step: Lambda0=2.131085278D-03 Lambda=-3.60540569D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.03117774 RMS(Int)= 0.00069219 Iteration 2 RMS(Cart)= 0.00055943 RMS(Int)= 0.00042548 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00042548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64721 -0.01016 0.00000 -0.01772 -0.01754 2.62967 R2 2.68828 -0.02376 0.00000 -0.01079 -0.01058 2.67770 R3 2.06399 0.00232 0.00000 0.00554 0.00554 2.06953 R4 2.06480 0.00488 0.00000 0.00430 0.00443 2.06922 R5 4.16192 -0.01621 0.00000 -0.01223 -0.01216 4.14976 R6 2.07789 0.00595 0.00000 0.00383 0.00388 2.08177 R7 2.64582 -0.00959 0.00000 -0.01763 -0.01761 2.62821 R8 2.07472 0.00649 0.00000 0.00366 0.00368 2.07841 R9 4.24884 -0.02099 0.00000 -0.03356 -0.03373 4.21511 R10 2.06286 0.00472 0.00000 0.00469 0.00469 2.06756 R11 2.08182 -0.00382 0.00000 -0.00110 -0.00110 2.08072 R12 5.24416 -0.00966 0.00000 -0.03687 -0.03685 5.20731 R13 4.87577 -0.00280 0.00000 0.00474 0.00472 4.88049 R14 2.08465 -0.00172 0.00000 -0.00320 -0.00320 2.08145 R15 2.08769 -0.00165 0.00000 -0.00292 -0.00292 2.08477 R16 2.64822 -0.00693 0.00000 -0.01691 -0.01712 2.63110 R17 2.08386 -0.00190 0.00000 -0.00317 -0.00317 2.08069 R18 2.08792 -0.00187 0.00000 -0.00326 -0.00326 2.08466 R19 5.12669 -0.01187 0.00000 -0.07623 -0.07633 5.05036 A1 2.04627 0.00760 0.00000 0.01917 0.01933 2.06560 A2 2.13430 -0.00435 0.00000 -0.00971 -0.00985 2.12445 A3 2.10056 -0.00323 0.00000 -0.01041 -0.01053 2.09003 A4 2.05912 0.00400 0.00000 0.01541 0.01510 2.07422 A5 1.77680 -0.01084 0.00000 -0.02916 -0.02902 1.74778 A6 2.05284 0.00129 0.00000 0.01789 0.01674 2.06958 A7 1.96520 -0.00093 0.00000 0.00879 0.00792 1.97313 A8 2.04452 0.00393 0.00000 0.01712 0.01656 2.06108 A9 1.72814 -0.00892 0.00000 -0.01640 -0.01621 1.71193 A10 2.07418 0.00293 0.00000 0.01929 0.01783 2.09201 A11 1.97119 -0.00016 0.00000 0.01069 0.00968 1.98087 A12 1.70650 -0.00488 0.00000 -0.05252 -0.05224 1.65426 A13 2.05227 0.00805 0.00000 0.01969 0.01946 2.07173 A14 2.09962 -0.00426 0.00000 -0.00736 -0.00767 2.09195 A15 2.12467 -0.00333 0.00000 -0.00766 -0.00797 2.11670 A16 1.72873 -0.00596 0.00000 -0.03763 -0.03752 1.69121 A17 1.73421 -0.00489 0.00000 -0.03848 -0.03819 1.69602 A18 1.94784 0.00158 0.00000 0.00220 0.00227 1.95011 A19 1.51302 -0.00650 0.00000 -0.03753 -0.03720 1.47581 A20 1.51285 -0.00619 0.00000 -0.04053 -0.04026 1.47259 A21 2.33573 0.00313 0.00000 0.00636 0.00643 2.34217 A22 1.93536 0.00072 0.00000 0.01453 0.01288 1.94824 A23 2.05212 0.00468 0.00000 0.02069 0.02025 2.07237 A24 2.01638 0.00112 0.00000 0.01849 0.01790 2.03427 A25 1.79181 0.00392 0.00000 0.02162 0.02153 1.81334 A26 1.81667 -0.00633 0.00000 -0.04709 -0.04703 1.76964 A27 1.81849 -0.00626 0.00000 -0.04795 -0.04790 1.77059 A28 2.22501 0.00491 0.00000 0.02154 0.02146 2.24647 A29 1.57984 -0.00685 0.00000 -0.04465 -0.04420 1.53564 A30 1.57495 -0.00750 0.00000 -0.05102 -0.05078 1.52417 A31 0.70183 0.00289 0.00000 0.00995 0.00966 0.71150 A32 2.05452 0.00454 0.00000 0.01786 0.01748 2.07200 A33 2.01181 0.00078 0.00000 0.01892 0.01861 2.03042 A34 1.61717 0.00341 0.00000 0.01705 0.01739 1.63456 A35 1.93493 0.00094 0.00000 0.01687 0.01502 1.94995 A36 1.59033 -0.00667 0.00000 -0.05054 -0.05085 1.53948 A37 2.21658 -0.00414 0.00000 -0.03691 -0.03712 2.17946 D1 3.02803 0.00086 0.00000 -0.01462 -0.01478 3.01325 D2 1.19598 -0.00034 0.00000 -0.01168 -0.01135 1.18463 D3 -0.80704 0.00684 0.00000 0.05020 0.05045 -0.75659 D4 -0.04490 0.00050 0.00000 0.00169 0.00143 -0.04347 D5 -1.87695 -0.00069 0.00000 0.00463 0.00487 -1.87208 D6 2.40322 0.00649 0.00000 0.06651 0.06666 2.46988 D7 -0.03820 -0.00283 0.00000 -0.00957 -0.00955 -0.04775 D8 2.98202 0.00113 0.00000 0.03248 0.03243 3.01446 D9 3.03612 -0.00254 0.00000 -0.02555 -0.02543 3.01069 D10 -0.22684 0.00143 0.00000 0.01651 0.01655 -0.21029 D11 -1.00263 0.00603 0.00000 0.01815 0.01797 -0.98466 D12 3.12998 0.00193 0.00000 0.00890 0.00966 3.13964 D13 1.10113 0.00600 0.00000 0.02870 0.02760 1.12874 D14 -3.04730 0.00025 0.00000 0.01437 0.01456 -3.03274 D15 0.21751 -0.00373 0.00000 -0.02838 -0.02810 0.18941 D16 -1.05040 0.00040 0.00000 0.00489 0.00484 -1.04556 D17 2.21441 -0.00358 0.00000 -0.03787 -0.03782 2.17659 D18 0.76663 -0.00990 0.00000 -0.06128 -0.06175 0.70488 D19 -2.25175 -0.01388 0.00000 -0.10404 -0.10441 -2.35615 D20 -3.12645 -0.00174 0.00000 -0.01118 -0.01131 -3.13777 D21 -1.15267 -0.00365 0.00000 -0.01470 -0.01433 -1.16700 D22 0.98275 -0.00444 0.00000 -0.01425 -0.01415 0.96860 D23 1.04537 -0.00123 0.00000 -0.01312 -0.01359 1.03177 D24 3.01915 -0.00314 0.00000 -0.01664 -0.01661 3.00254 D25 -1.12862 -0.00393 0.00000 -0.01619 -0.01643 -1.14505 D26 -0.00424 -0.00050 0.00000 -0.00033 -0.00042 -0.00466 D27 -0.02168 -0.00223 0.00000 -0.00451 -0.00479 -0.02647 D28 1.97789 -0.00347 0.00000 -0.03504 -0.03536 1.94254 D29 -1.96908 0.00423 0.00000 0.03534 0.03541 -1.93366 D30 0.36062 0.00196 0.00000 0.01189 0.01192 0.37254 D31 0.01038 0.00109 0.00000 0.00236 0.00248 0.01286 D32 -0.00705 -0.00064 0.00000 -0.00182 -0.00189 -0.00894 D33 1.99252 -0.00188 0.00000 -0.03235 -0.03246 1.96006 D34 -1.95445 0.00583 0.00000 0.03803 0.03831 -1.91614 D35 0.37524 0.00355 0.00000 0.01458 0.01482 0.39006 D36 -1.98401 0.00304 0.00000 0.03356 0.03378 -1.95023 D37 -2.00144 0.00131 0.00000 0.02938 0.02941 -1.97203 D38 -0.00187 0.00006 0.00000 -0.00115 -0.00116 -0.00303 D39 2.33434 0.00777 0.00000 0.06923 0.06961 2.40396 D40 -1.61915 0.00549 0.00000 0.04578 0.04612 -1.57303 D41 1.95965 -0.00494 0.00000 -0.03623 -0.03644 1.92321 D42 1.94221 -0.00667 0.00000 -0.04041 -0.04080 1.90141 D43 -2.34140 -0.00792 0.00000 -0.07094 -0.07137 -2.41277 D44 -0.00519 -0.00021 0.00000 -0.00056 -0.00060 -0.00579 D45 2.32451 -0.00249 0.00000 -0.02401 -0.02410 2.30041 Item Value Threshold Converged? Maximum Force 0.023764 0.000450 NO RMS Force 0.006094 0.000300 NO Maximum Displacement 0.092299 0.001800 NO RMS Displacement 0.031212 0.001200 NO Predicted change in Energy=-1.265443D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102467 0.069633 0.157241 2 6 0 -0.116924 -0.103114 1.520500 3 6 0 2.472401 -0.059842 0.606280 4 6 0 1.438190 0.061770 -0.315629 5 1 0 1.636418 0.075360 -1.398621 6 1 0 3.505348 0.039866 0.241948 7 1 0 -1.131655 0.022500 1.912336 8 6 0 2.038095 1.768429 1.807997 9 1 0 2.866365 1.655202 2.525181 10 1 0 2.276610 2.507950 1.024864 11 6 0 0.731558 1.770784 2.289152 12 1 0 0.566253 1.656461 3.371705 13 1 0 0.049111 2.517118 1.848473 14 1 0 -0.717791 0.287283 -0.534965 15 1 0 2.372034 -0.749403 1.449782 16 1 0 0.458306 -0.877225 2.052896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391563 0.000000 3 C 2.415571 2.746320 0.000000 4 C 1.416978 2.411833 1.390790 0.000000 5 H 2.184891 3.409887 2.176413 1.101068 0.000000 6 H 3.404066 3.843956 1.099845 2.141148 2.487092 7 H 2.146074 1.094985 3.834290 3.401393 4.315954 8 C 3.059013 2.868699 2.230543 2.789688 3.648319 9 H 3.969925 3.605700 2.603606 3.556530 4.405098 10 H 3.380098 3.576635 2.609043 2.912673 3.492939 11 C 2.799057 2.195961 3.035422 3.194518 4.158474 12 H 3.614678 2.643822 3.771826 4.110930 5.138205 13 H 2.975449 2.645893 3.749146 3.555504 4.361805 14 H 1.095146 2.176783 3.405915 2.178812 2.516568 15 H 2.737228 2.572470 1.094104 2.155630 3.055285 16 H 2.148643 1.101628 2.611014 2.729798 3.769395 6 7 8 9 10 6 H 0.000000 7 H 4.928721 0.000000 8 C 2.755589 3.620286 0.000000 9 H 2.868930 4.361818 1.101455 0.000000 10 H 2.866042 4.310608 1.103213 1.823717 0.000000 11 C 3.857595 2.582644 1.392320 2.150923 2.128150 12 H 4.587705 2.771729 2.150357 2.450942 3.026221 13 H 4.545688 2.760689 2.125613 3.022872 2.374904 14 H 4.301129 2.496132 3.908730 4.907328 4.041147 15 H 1.834723 3.617405 2.565017 2.680107 3.286337 16 H 3.661291 1.832276 3.091148 3.526328 3.977749 11 12 13 14 15 11 C 0.000000 12 H 1.101052 0.000000 13 H 1.103153 1.824391 0.000000 14 H 3.503859 4.334223 3.352772 0.000000 15 H 3.122027 3.569708 4.028037 3.815882 0.000000 16 H 2.672534 2.858404 3.425024 3.071857 2.010582 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 -1.073604 0.937551 -0.366539 2 6 0 -0.141018 1.391460 0.561199 3 6 0 -0.740400 -1.288184 0.510993 4 6 0 -1.403022 -0.440598 -0.370384 5 1 0 -2.222027 -0.806695 -1.008784 6 1 0 -0.926639 -2.369028 0.428823 7 1 0 0.210632 2.426250 0.493780 8 6 0 1.337661 -0.939161 -0.220558 9 1 0 1.841964 -1.619009 0.484204 10 1 0 1.213610 -1.402400 -1.214088 11 6 0 1.670808 0.412576 -0.201242 12 1 0 2.426205 0.761011 0.520065 13 1 0 1.787408 0.901935 -1.183015 14 1 0 -1.491849 1.598401 -1.133151 15 1 0 -0.533933 -0.957623 1.533326 16 1 0 -0.207918 1.025296 1.598036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4425131 3.5075239 2.3704686 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 122.9754318394 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= 9.390184 Diff= 0.505D+01 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 4.096850 Diff=-0.529D+01 RMSDP= 0.588D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.737146 Diff=-0.360D+00 RMSDP= 0.259D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.688742 Diff=-0.484D-01 RMSDP= 0.464D-03. It= 5 PL= 0.639D-03 DiagD=F ESCF= 3.700637 Diff= 0.119D-01 RMSDP= 0.329D-03. It= 6 PL= 0.353D-03 DiagD=F ESCF= 3.700095 Diff=-0.542D-03 RMSDP= 0.452D-03. It= 7 PL= 0.118D-03 DiagD=F ESCF= 3.699355 Diff=-0.740D-03 RMSDP= 0.138D-03. It= 8 PL= 0.880D-04 DiagD=F ESCF= 3.699524 Diff= 0.169D-03 RMSDP= 0.106D-03. 3-point extrapolation. It= 9 PL= 0.635D-04 DiagD=F ESCF= 3.699470 Diff=-0.544D-04 RMSDP= 0.287D-03. It= 10 PL= 0.253D-03 DiagD=F ESCF= 3.699448 Diff=-0.219D-04 RMSDP= 0.121D-03. It= 11 PL= 0.696D-04 DiagD=F ESCF= 3.699493 Diff= 0.446D-04 RMSDP= 0.925D-04. It= 12 PL= 0.516D-04 DiagD=F ESCF= 3.699451 Diff=-0.414D-04 RMSDP= 0.270D-03. It= 13 PL= 0.546D-05 DiagD=F ESCF= 3.699246 Diff=-0.205D-03 RMSDP= 0.825D-05. 4-point extrapolation. It= 14 PL= 0.520D-05 DiagD=F ESCF= 3.699392 Diff= 0.146D-03 RMSDP= 0.640D-05. It= 15 PL= 0.248D-05 DiagD=F ESCF= 3.699396 Diff= 0.363D-05 RMSDP= 0.102D-04. It= 16 PL= 0.150D-05 DiagD=F ESCF= 3.699392 Diff=-0.415D-05 RMSDP= 0.275D-05. It= 17 PL= 0.122D-05 DiagD=F ESCF= 3.699392 Diff= 0.922D-07 RMSDP= 0.212D-05. 3-point extrapolation. It= 18 PL= 0.956D-06 DiagD=F ESCF= 3.699392 Diff=-0.217D-07 RMSDP= 0.700D-05. It= 19 PL= 0.449D-05 DiagD=F ESCF= 3.699392 Diff=-0.584D-08 RMSDP= 0.233D-05. It= 20 PL= 0.102D-05 DiagD=F ESCF= 3.699392 Diff= 0.124D-07 RMSDP= 0.179D-05. It= 21 PL= 0.804D-06 DiagD=F ESCF= 3.699392 Diff=-0.154D-07 RMSDP= 0.598D-05. It= 22 PL= 0.571D-07 DiagD=F ESCF= 3.699392 Diff=-0.974D-07 RMSDP= 0.261D-07. Energy= 0.135952808491 NIter= 23. Dipole moment= 0.131700 -0.024397 0.089455 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024224123 -0.002643767 0.002931311 2 6 -0.011899096 0.007327172 -0.008215902 3 6 -0.001806941 0.007591140 -0.013956626 4 6 -0.016451547 -0.013936189 0.013970490 5 1 0.000175044 0.011576645 0.002555655 6 1 0.000647228 0.005273323 0.003013232 7 1 -0.002902688 0.003133141 0.002448674 8 6 -0.001443306 0.007501613 0.006015361 9 1 0.000719684 -0.012829663 -0.004340896 10 1 0.001339993 -0.010519405 -0.008206117 11 6 0.013676750 -0.001150437 -0.004312336 12 1 -0.003778019 -0.013791863 -0.003137630 13 1 -0.007169876 -0.011619337 -0.005847298 14 1 -0.000873400 0.004033899 -0.000077481 15 1 -0.001103751 0.008108651 0.010411793 16 1 0.006645800 0.011945076 0.006747769 ------------------------------------------------------------------- Cartesian Forces: Max 0.024224123 RMS 0.008548911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015152759 RMS 0.004471333 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 --- -0.08161 -0.00446 0.00008 0.00787 0.01033 Eigenvalues --- 0.01130 0.01453 0.01748 0.02200 0.02241 Eigenvalues --- 0.02506 0.02812 0.03126 0.03687 0.03808 Eigenvalues --- 0.04184 0.05174 0.05766 0.05900 0.06412 Eigenvalues --- 0.07536 0.07934 0.08615 0.08710 0.09204 Eigenvalues --- 0.09992 0.14996 0.17747 0.23893 0.26828 Eigenvalues --- 0.29311 0.31002 0.31107 0.32039 0.32309 Eigenvalues --- 0.33910 0.35770 0.36935 0.37182 0.40309 Eigenvalues --- 0.41521 0.449161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10876 0.16923 0.00398 -0.01056 0.48523 R6 R7 R8 R9 R10 1 -0.01540 -0.09690 -0.02048 0.52477 -0.00137 R11 R12 R13 R14 R15 1 0.00099 0.28509 0.19134 -0.00300 -0.00205 R16 R17 R18 R19 A1 1 -0.10306 -0.00287 -0.00145 0.20297 0.00466 A2 A3 A4 A5 A6 1 0.02578 -0.03388 0.04553 0.00752 0.09484 A7 A8 A9 A10 A11 1 0.01710 0.05436 -0.01720 0.05266 0.01548 A12 A13 A14 A15 A16 1 -0.08460 0.00211 -0.02907 0.02956 -0.06287 A17 A18 A19 A20 A21 1 -0.06153 0.00310 -0.06321 -0.04905 -0.00895 A22 A23 A24 A25 A26 1 -0.00212 0.04217 0.03804 -0.03346 -0.04328 A27 A28 A29 A30 A31 1 -0.04098 -0.04488 -0.04504 -0.03100 -0.03007 A32 A33 A34 A35 A36 1 0.04603 0.03690 -0.00958 -0.00251 -0.04810 A37 D1 D2 D3 D4 1 -0.05121 -0.12663 0.01956 0.14487 -0.07806 D5 D6 D7 D8 D9 1 0.06813 0.19345 0.01870 0.05693 -0.02594 D10 D11 D12 D13 D14 1 0.01229 -0.00360 -0.02228 0.00724 0.10714 D15 D16 D17 D18 D19 1 0.07113 -0.02176 -0.05776 -0.11894 -0.15495 D20 D21 D22 D23 D24 1 0.02207 -0.00326 0.00774 -0.01053 -0.03586 D25 D26 D27 D28 D29 1 -0.02485 -0.00323 0.00495 -0.05759 0.05027 D30 D31 D32 D33 D34 1 -0.00032 -0.01365 -0.00548 -0.06802 0.03984 D35 D36 D37 D38 D39 1 -0.01075 0.04965 0.05782 -0.00472 0.10314 D40 D41 D42 D43 D44 1 0.05255 -0.05626 -0.04808 -0.11062 -0.00276 D45 1 -0.05336 RFO step: Lambda0=6.000451688D-04 Lambda=-2.62736311D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.02978791 RMS(Int)= 0.00059687 Iteration 2 RMS(Cart)= 0.00045708 RMS(Int)= 0.00035437 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00035437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62967 -0.00644 0.00000 -0.01076 -0.01070 2.61897 R2 2.67770 -0.01515 0.00000 -0.01023 -0.01013 2.66757 R3 2.06953 0.00150 0.00000 0.00415 0.00415 2.07367 R4 2.06922 0.00285 0.00000 0.00270 0.00282 2.07204 R5 4.14976 -0.01070 0.00000 -0.02696 -0.02684 4.12292 R6 2.08177 0.00359 0.00000 0.00106 0.00109 2.08286 R7 2.62821 -0.00605 0.00000 -0.01099 -0.01094 2.61727 R8 2.07841 0.00384 0.00000 0.00091 0.00091 2.07932 R9 4.21511 -0.01444 0.00000 -0.04151 -0.04166 4.17345 R10 2.06756 0.00302 0.00000 0.00368 0.00368 2.07124 R11 2.08072 -0.00234 0.00000 -0.00049 -0.00049 2.08022 R12 5.20731 -0.00778 0.00000 -0.05177 -0.05174 5.15557 R13 4.88049 -0.00190 0.00000 -0.00342 -0.00345 4.87704 R14 2.08145 -0.00097 0.00000 -0.00219 -0.00219 2.07926 R15 2.08477 -0.00094 0.00000 -0.00224 -0.00224 2.08253 R16 2.63110 -0.00494 0.00000 -0.01212 -0.01223 2.61888 R17 2.08069 -0.00109 0.00000 -0.00210 -0.00210 2.07859 R18 2.08466 -0.00109 0.00000 -0.00248 -0.00248 2.08217 R19 5.05036 -0.01043 0.00000 -0.10075 -0.10085 4.94951 A1 2.06560 0.00519 0.00000 0.01617 0.01622 2.08181 A2 2.12445 -0.00298 0.00000 -0.00944 -0.00952 2.11493 A3 2.09003 -0.00221 0.00000 -0.00793 -0.00800 2.08203 A4 2.07422 0.00289 0.00000 0.01012 0.00996 2.08419 A5 1.74778 -0.00717 0.00000 -0.01910 -0.01912 1.72866 A6 2.06958 0.00099 0.00000 0.01367 0.01272 2.08231 A7 1.97313 -0.00051 0.00000 0.00864 0.00805 1.98118 A8 2.06108 0.00280 0.00000 0.01339 0.01296 2.07404 A9 1.71193 -0.00554 0.00000 -0.00701 -0.00691 1.70502 A10 2.09201 0.00173 0.00000 0.01282 0.01194 2.10395 A11 1.98087 0.00006 0.00000 0.00925 0.00839 1.98926 A12 1.65426 -0.00441 0.00000 -0.04769 -0.04761 1.60666 A13 2.07173 0.00541 0.00000 0.01559 0.01536 2.08709 A14 2.09195 -0.00292 0.00000 -0.00525 -0.00558 2.08636 A15 2.11670 -0.00222 0.00000 -0.00716 -0.00750 2.10920 A16 1.69121 -0.00460 0.00000 -0.03308 -0.03295 1.65826 A17 1.69602 -0.00400 0.00000 -0.03377 -0.03352 1.66251 A18 1.95011 0.00092 0.00000 -0.00209 -0.00204 1.94806 A19 1.47581 -0.00491 0.00000 -0.03170 -0.03135 1.44446 A20 1.47259 -0.00484 0.00000 -0.03669 -0.03647 1.43611 A21 2.34217 0.00203 0.00000 0.00317 0.00324 2.34541 A22 1.94824 0.00054 0.00000 0.01487 0.01352 1.96176 A23 2.07237 0.00334 0.00000 0.01543 0.01488 2.08725 A24 2.03427 0.00109 0.00000 0.01614 0.01561 2.04988 A25 1.81334 0.00314 0.00000 0.02371 0.02368 1.83702 A26 1.76964 -0.00522 0.00000 -0.04729 -0.04723 1.72241 A27 1.77059 -0.00534 0.00000 -0.04749 -0.04743 1.72315 A28 2.24647 0.00369 0.00000 0.02374 0.02368 2.27015 A29 1.53564 -0.00536 0.00000 -0.04245 -0.04199 1.49365 A30 1.52417 -0.00606 0.00000 -0.05060 -0.05032 1.47384 A31 0.71150 0.00203 0.00000 0.01150 0.01126 0.72275 A32 2.07200 0.00315 0.00000 0.01313 0.01275 2.08475 A33 2.03042 0.00092 0.00000 0.01719 0.01692 2.04735 A34 1.63456 0.00276 0.00000 0.01880 0.01909 1.65365 A35 1.94995 0.00077 0.00000 0.01672 0.01500 1.96495 A36 1.53948 -0.00574 0.00000 -0.05375 -0.05404 1.48544 A37 2.17946 -0.00364 0.00000 -0.03490 -0.03509 2.14437 D1 3.01325 0.00018 0.00000 -0.01146 -0.01158 3.00168 D2 1.18463 -0.00063 0.00000 -0.01637 -0.01617 1.16846 D3 -0.75659 0.00568 0.00000 0.04624 0.04634 -0.71025 D4 -0.04347 0.00036 0.00000 0.00527 0.00513 -0.03834 D5 -1.87208 -0.00045 0.00000 0.00036 0.00053 -1.87155 D6 2.46988 0.00586 0.00000 0.06297 0.06305 2.53292 D7 -0.04775 -0.00202 0.00000 -0.00660 -0.00657 -0.05432 D8 3.01446 0.00165 0.00000 0.03800 0.03806 3.05252 D9 3.01069 -0.00224 0.00000 -0.02310 -0.02306 2.98763 D10 -0.21029 0.00142 0.00000 0.02150 0.02157 -0.18872 D11 -0.98466 0.00423 0.00000 0.01773 0.01754 -0.96712 D12 3.13964 0.00172 0.00000 0.01395 0.01467 -3.12887 D13 1.12874 0.00426 0.00000 0.02626 0.02520 1.15393 D14 -3.03274 0.00056 0.00000 0.01620 0.01637 -3.01637 D15 0.18941 -0.00313 0.00000 -0.02917 -0.02897 0.16045 D16 -1.04556 0.00041 0.00000 0.00650 0.00656 -1.03900 D17 2.17659 -0.00328 0.00000 -0.03887 -0.03877 2.13782 D18 0.70488 -0.00774 0.00000 -0.05083 -0.05108 0.65381 D19 -2.35615 -0.01143 0.00000 -0.09621 -0.09641 -2.45256 D20 -3.13777 -0.00154 0.00000 -0.01645 -0.01650 3.12892 D21 -1.16700 -0.00259 0.00000 -0.01367 -0.01343 -1.18043 D22 0.96860 -0.00318 0.00000 -0.01460 -0.01447 0.95413 D23 1.03177 -0.00135 0.00000 -0.01801 -0.01821 1.01357 D24 3.00254 -0.00240 0.00000 -0.01522 -0.01514 2.98740 D25 -1.14505 -0.00299 0.00000 -0.01615 -0.01618 -1.16122 D26 -0.00466 -0.00039 0.00000 -0.00022 -0.00027 -0.00493 D27 -0.02647 -0.00159 0.00000 -0.00545 -0.00568 -0.03215 D28 1.94254 -0.00318 0.00000 -0.03615 -0.03642 1.90612 D29 -1.93366 0.00367 0.00000 0.03445 0.03452 -1.89915 D30 0.37254 0.00166 0.00000 0.01410 0.01416 0.38669 D31 0.01286 0.00068 0.00000 0.00330 0.00342 0.01629 D32 -0.00894 -0.00052 0.00000 -0.00193 -0.00199 -0.01093 D33 1.96006 -0.00211 0.00000 -0.03264 -0.03273 1.92733 D34 -1.91614 0.00474 0.00000 0.03797 0.03821 -1.87793 D35 0.39006 0.00274 0.00000 0.01761 0.01785 0.40791 D36 -1.95023 0.00280 0.00000 0.03474 0.03495 -1.91528 D37 -1.97203 0.00160 0.00000 0.02951 0.02954 -1.94249 D38 -0.00303 0.00001 0.00000 -0.00120 -0.00120 -0.00423 D39 2.40396 0.00686 0.00000 0.06941 0.06973 2.47369 D40 -1.57303 0.00485 0.00000 0.04905 0.04938 -1.52365 D41 1.92321 -0.00420 0.00000 -0.03481 -0.03495 1.88826 D42 1.90141 -0.00540 0.00000 -0.04004 -0.04037 1.86104 D43 -2.41277 -0.00699 0.00000 -0.07075 -0.07111 -2.48388 D44 -0.00579 -0.00014 0.00000 -0.00014 -0.00017 -0.00596 D45 2.30041 -0.00215 0.00000 -0.02050 -0.02053 2.27988 Item Value Threshold Converged? Maximum Force 0.015153 0.000450 NO RMS Force 0.004471 0.000300 NO Maximum Displacement 0.099456 0.001800 NO RMS Displacement 0.029811 0.001200 NO Predicted change in Energy=-9.940708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105886 0.073391 0.172786 2 6 0 -0.136484 -0.099797 1.526293 3 6 0 2.480191 -0.050572 0.606954 4 6 0 1.437083 0.065063 -0.296802 5 1 0 1.631140 0.117405 -1.379104 6 1 0 3.512417 0.063827 0.243435 7 1 0 -1.153233 0.037335 1.913178 8 6 0 2.042382 1.757909 1.796567 9 1 0 2.877489 1.615587 2.498700 10 1 0 2.287082 2.469821 0.991724 11 6 0 0.740535 1.753649 2.271705 12 1 0 0.557427 1.603832 3.345899 13 1 0 0.034418 2.467252 1.817592 14 1 0 -0.707832 0.310313 -0.524268 15 1 0 2.386717 -0.699138 1.485562 16 1 0 0.451566 -0.843104 2.088919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385900 0.000000 3 C 2.416856 2.773913 0.000000 4 C 1.411619 2.413911 1.384999 0.000000 5 H 2.176396 3.407786 2.166456 1.100807 0.000000 6 H 3.407277 3.871302 1.100329 2.144498 2.484896 7 H 2.148406 1.096478 3.862088 3.405073 4.312571 8 C 3.037150 2.876034 2.208497 2.759404 3.597952 9 H 3.933196 3.601686 2.551986 3.506241 4.339965 10 H 3.342328 3.572446 2.556896 2.857562 3.403666 11 C 2.762519 2.181757 3.008823 3.151782 4.098643 12 H 3.551730 2.587437 3.733081 4.051034 5.068331 13 H 2.905351 2.589170 3.713070 3.494087 4.276701 14 H 1.097339 2.167817 3.401969 2.170841 2.497749 15 H 2.742694 2.593725 1.096051 2.159312 3.073101 16 H 2.151981 1.102205 2.634321 2.736362 3.786972 6 7 8 9 10 6 H 0.000000 7 H 4.955506 0.000000 8 C 2.728211 3.631243 0.000000 9 H 2.810216 4.368115 1.100295 0.000000 10 H 2.801819 4.312984 1.102029 1.830101 0.000000 11 C 3.827886 2.580820 1.385850 2.153407 2.131446 12 H 4.552896 2.726345 2.151572 2.469933 3.046930 13 H 4.511198 2.706316 2.129678 3.045044 2.399284 14 H 4.296583 2.492799 3.878851 4.867915 3.991393 15 H 1.841792 3.640947 2.500474 2.573958 3.208754 16 H 3.687431 1.838869 3.062912 3.478244 3.943149 11 12 13 14 15 11 C 0.000000 12 H 1.099940 0.000000 13 H 1.101838 1.831599 0.000000 14 H 3.463878 4.272267 3.269194 0.000000 15 H 3.056812 3.480061 3.958482 3.825525 0.000000 16 H 2.619167 2.752943 3.347549 3.082746 2.032135 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 -1.059345 0.938567 -0.355111 2 6 0 -0.127582 1.412517 0.554784 3 6 0 -0.734452 -1.293860 0.512015 4 6 0 -1.390638 -0.433623 -0.352644 5 1 0 -2.190148 -0.800110 -1.014645 6 1 0 -0.914475 -2.375655 0.422374 7 1 0 0.229972 2.445646 0.470736 8 6 0 1.317551 -0.947799 -0.227568 9 1 0 1.794866 -1.632489 0.489384 10 1 0 1.151255 -1.417917 -1.210320 11 6 0 1.646013 0.398460 -0.210795 12 1 0 2.377938 0.767404 0.522713 13 1 0 1.725519 0.911464 -1.182676 14 1 0 -1.472323 1.589171 -1.136339 15 1 0 -0.466722 -0.969258 1.524083 16 1 0 -0.145171 1.036173 1.590598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4111202 3.6056371 2.3984385 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 123.5339447951 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= 9.128011 Diff= 0.479D+01 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 3.822704 Diff=-0.531D+01 RMSDP= 0.584D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.464945 Diff=-0.358D+00 RMSDP= 0.250D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.418496 Diff=-0.464D-01 RMSDP= 0.357D-03. It= 5 PL= 0.614D-03 DiagD=F ESCF= 3.430337 Diff= 0.118D-01 RMSDP= 0.237D-03. It= 6 PL= 0.295D-03 DiagD=F ESCF= 3.430042 Diff=-0.294D-03 RMSDP= 0.312D-03. It= 7 PL= 0.899D-04 DiagD=F ESCF= 3.429681 Diff=-0.361D-03 RMSDP= 0.954D-04. It= 8 PL= 0.645D-04 DiagD=F ESCF= 3.429763 Diff= 0.816D-04 RMSDP= 0.727D-04. 3-point extrapolation. It= 9 PL= 0.451D-04 DiagD=F ESCF= 3.429737 Diff=-0.257D-04 RMSDP= 0.178D-03. It= 10 PL= 0.169D-03 DiagD=F ESCF= 3.429724 Diff=-0.130D-04 RMSDP= 0.848D-04. It= 11 PL= 0.508D-04 DiagD=F ESCF= 3.429750 Diff= 0.256D-04 RMSDP= 0.645D-04. It= 12 PL= 0.365D-04 DiagD=F ESCF= 3.429729 Diff=-0.202D-04 RMSDP= 0.172D-03. 3-point extrapolation. It= 13 PL= 0.517D-05 DiagD=F ESCF= 3.429644 Diff=-0.858D-04 RMSDP= 0.810D-05. It= 14 PL= 0.425D-05 DiagD=F ESCF= 3.429705 Diff= 0.611D-04 RMSDP= 0.613D-05. It= 15 PL= 0.239D-05 DiagD=F ESCF= 3.429702 Diff=-0.307D-05 RMSDP= 0.132D-04. It= 16 PL= 0.116D-05 DiagD=F ESCF= 3.429701 Diff=-0.538D-06 RMSDP= 0.152D-05. 4-point extrapolation. It= 17 PL= 0.776D-06 DiagD=F ESCF= 3.429701 Diff= 0.301D-06 RMSDP= 0.116D-05. It= 18 PL= 0.892D-06 DiagD=F ESCF= 3.429702 Diff= 0.129D-07 RMSDP= 0.103D-04. It= 19 PL= 0.137D-05 DiagD=F ESCF= 3.429701 Diff=-0.281D-06 RMSDP= 0.172D-05. It= 20 PL= 0.890D-06 DiagD=F ESCF= 3.429701 Diff= 0.273D-06 RMSDP= 0.131D-05. 3-point extrapolation. It= 21 PL= 0.639D-06 DiagD=F ESCF= 3.429701 Diff=-0.833D-08 RMSDP= 0.344D-05. It= 22 PL= 0.254D-05 DiagD=F ESCF= 3.429701 Diff=-0.353D-08 RMSDP= 0.150D-05. It= 23 PL= 0.714D-06 DiagD=F ESCF= 3.429701 Diff= 0.713D-08 RMSDP= 0.114D-05. It= 24 PL= 0.529D-06 DiagD=F ESCF= 3.429701 Diff=-0.632D-08 RMSDP= 0.329D-05. It= 25 PL= 0.585D-07 DiagD=F ESCF= 3.429701 Diff=-0.307D-07 RMSDP= 0.852D-07. Energy= 0.126041676578 NIter= 26. Dipole moment= 0.146533 -0.028417 0.087205 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015014278 -0.002616947 0.001630179 2 6 -0.009091504 0.004227850 -0.005201226 3 6 -0.000656200 0.004166505 -0.009437072 4 6 -0.010210905 -0.011899725 0.008306281 5 1 0.000016482 0.009659331 0.001779953 6 1 -0.000316973 0.004008738 0.002490934 7 1 -0.001763974 0.002300055 0.001513279 8 6 0.000812887 0.008522316 0.005075735 9 1 0.000319411 -0.010432639 -0.003127460 10 1 0.000992759 -0.008290834 -0.006455029 11 6 0.009370411 0.000336820 -0.001728817 12 1 -0.002745167 -0.011263198 -0.002520276 13 1 -0.005569719 -0.009303912 -0.004694111 14 1 -0.000436662 0.003167972 0.000036255 15 1 -0.000649791 0.006662864 0.007237517 16 1 0.004914668 0.010754803 0.005093859 ------------------------------------------------------------------- Cartesian Forces: Max 0.015014278 RMS 0.006270630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009377818 RMS 0.003161926 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 --- -0.08164 -0.00442 0.00008 0.00785 0.01031 Eigenvalues --- 0.01126 0.01453 0.01730 0.02169 0.02201 Eigenvalues --- 0.02503 0.02820 0.03125 0.03661 0.03795 Eigenvalues --- 0.04191 0.05148 0.05746 0.05890 0.06379 Eigenvalues --- 0.07460 0.07877 0.08571 0.08647 0.09163 Eigenvalues --- 0.09924 0.14974 0.17613 0.23869 0.26781 Eigenvalues --- 0.29263 0.31001 0.31106 0.32009 0.32301 Eigenvalues --- 0.33910 0.35694 0.36893 0.37121 0.40308 Eigenvalues --- 0.41500 0.449171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10741 0.16979 0.00406 -0.00972 0.48347 R6 R7 R8 R9 R10 1 -0.01300 -0.09606 -0.01956 0.52319 -0.00118 R11 R12 R13 R14 R15 1 0.00103 0.28258 0.19133 -0.00292 -0.00202 R16 R17 R18 R19 A1 1 -0.10350 -0.00278 -0.00142 0.19750 0.00620 A2 A3 A4 A5 A6 1 0.02456 -0.03485 0.04119 0.00847 0.09067 A7 A8 A9 A10 A11 1 0.01044 0.05115 -0.01634 0.04799 0.00893 A12 A13 A14 A15 A16 1 -0.08447 0.00286 -0.03035 0.02866 -0.06331 A17 A18 A19 A20 A21 1 -0.06090 0.00229 -0.06230 -0.04899 -0.01024 A22 A23 A24 A25 A26 1 -0.00684 0.04122 0.03659 -0.03429 -0.04458 A27 A28 A29 A30 A31 1 -0.04018 -0.04483 -0.04528 -0.03182 -0.03149 A32 A33 A34 A35 A36 1 0.04491 0.03505 -0.00737 -0.00685 -0.04942 A37 D1 D2 D3 D4 1 -0.05375 -0.12845 0.01953 0.14796 -0.07944 D5 D6 D7 D8 D9 1 0.06854 0.19698 0.01891 0.05758 -0.02572 D10 D11 D12 D13 D14 1 0.01294 -0.00216 -0.01974 0.00761 0.10872 D15 D16 D17 D18 D19 1 0.07075 -0.02205 -0.06002 -0.12169 -0.15966 D20 D21 D22 D23 D24 1 0.01992 -0.00390 0.00633 -0.01168 -0.03550 D25 D26 D27 D28 D29 1 -0.02527 -0.00281 0.00365 -0.06034 0.05170 D30 D31 D32 D33 D34 1 -0.00182 -0.01169 -0.00523 -0.06922 0.04283 D35 D36 D37 D38 D39 1 -0.01070 0.05263 0.05910 -0.00490 0.10715 D40 D41 D42 D43 D44 1 0.05362 -0.05712 -0.05065 -0.11465 -0.00260 D45 1 -0.05612 RFO step: Lambda0=1.365322237D-04 Lambda=-1.79260002D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.02796120 RMS(Int)= 0.00053310 Iteration 2 RMS(Cart)= 0.00040395 RMS(Int)= 0.00029928 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00029928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61897 -0.00357 0.00000 -0.00463 -0.00466 2.61431 R2 2.66757 -0.00884 0.00000 -0.00865 -0.00860 2.65897 R3 2.07367 0.00098 0.00000 0.00316 0.00316 2.07683 R4 2.07204 0.00160 0.00000 0.00219 0.00231 2.07435 R5 4.12292 -0.00674 0.00000 -0.03940 -0.03928 4.08364 R6 2.08286 0.00215 0.00000 -0.00051 -0.00050 2.08237 R7 2.61727 -0.00325 0.00000 -0.00492 -0.00484 2.61242 R8 2.07932 0.00228 0.00000 -0.00044 -0.00043 2.07889 R9 4.17345 -0.00938 0.00000 -0.03629 -0.03640 4.13706 R10 2.07124 0.00191 0.00000 0.00310 0.00310 2.07433 R11 2.08022 -0.00129 0.00000 0.00004 0.00004 2.08026 R12 5.15557 -0.00599 0.00000 -0.05569 -0.05565 5.09992 R13 4.87704 -0.00122 0.00000 -0.00918 -0.00921 4.86784 R14 2.07926 -0.00040 0.00000 -0.00144 -0.00144 2.07782 R15 2.08253 -0.00042 0.00000 -0.00196 -0.00196 2.08058 R16 2.61888 -0.00226 0.00000 -0.00379 -0.00384 2.61504 R17 2.07859 -0.00047 0.00000 -0.00117 -0.00117 2.07742 R18 2.08217 -0.00052 0.00000 -0.00195 -0.00195 2.08022 R19 4.94951 -0.00876 0.00000 -0.12224 -0.12235 4.82716 A1 2.08181 0.00331 0.00000 0.01295 0.01291 2.09472 A2 2.11493 -0.00192 0.00000 -0.00881 -0.00886 2.10607 A3 2.08203 -0.00142 0.00000 -0.00575 -0.00580 2.07623 A4 2.08419 0.00196 0.00000 0.00468 0.00464 2.08882 A5 1.72866 -0.00430 0.00000 -0.00791 -0.00807 1.72060 A6 2.08231 0.00075 0.00000 0.01052 0.00981 2.09212 A7 1.98118 -0.00031 0.00000 0.00839 0.00805 1.98923 A8 2.07404 0.00189 0.00000 0.01000 0.00969 2.08373 A9 1.70502 -0.00309 0.00000 0.00034 0.00038 1.70539 A10 2.10395 0.00092 0.00000 0.00837 0.00797 2.11192 A11 1.98926 0.00011 0.00000 0.00723 0.00651 1.99577 A12 1.60666 -0.00346 0.00000 -0.03876 -0.03878 1.56788 A13 2.08709 0.00347 0.00000 0.01155 0.01130 2.09839 A14 2.08636 -0.00197 0.00000 -0.00383 -0.00423 2.08214 A15 2.10920 -0.00140 0.00000 -0.00623 -0.00663 2.10257 A16 1.65826 -0.00328 0.00000 -0.02765 -0.02756 1.63070 A17 1.66251 -0.00298 0.00000 -0.02835 -0.02813 1.63437 A18 1.94806 0.00031 0.00000 -0.00782 -0.00779 1.94028 A19 1.44446 -0.00344 0.00000 -0.02434 -0.02400 1.42046 A20 1.43611 -0.00357 0.00000 -0.03237 -0.03222 1.40390 A21 2.34541 0.00114 0.00000 -0.00188 -0.00185 2.34355 A22 1.96176 0.00038 0.00000 0.01607 0.01503 1.97678 A23 2.08725 0.00221 0.00000 0.00959 0.00895 2.09620 A24 2.04988 0.00095 0.00000 0.01419 0.01370 2.06358 A25 1.83702 0.00242 0.00000 0.02543 0.02543 1.86244 A26 1.72241 -0.00406 0.00000 -0.04741 -0.04734 1.67507 A27 1.72315 -0.00425 0.00000 -0.04508 -0.04503 1.67813 A28 2.27015 0.00269 0.00000 0.02553 0.02547 2.29562 A29 1.49365 -0.00396 0.00000 -0.04009 -0.03963 1.45403 A30 1.47384 -0.00463 0.00000 -0.04810 -0.04777 1.42607 A31 0.72275 0.00140 0.00000 0.01294 0.01272 0.73548 A32 2.08475 0.00203 0.00000 0.00809 0.00779 2.09254 A33 2.04735 0.00085 0.00000 0.01495 0.01472 2.06207 A34 1.65365 0.00215 0.00000 0.02012 0.02033 1.67398 A35 1.96495 0.00059 0.00000 0.01708 0.01554 1.98048 A36 1.48544 -0.00470 0.00000 -0.05713 -0.05738 1.42806 A37 2.14437 -0.00291 0.00000 -0.03095 -0.03112 2.11325 D1 3.00168 -0.00018 0.00000 -0.00720 -0.00729 2.99439 D2 1.16846 -0.00087 0.00000 -0.02115 -0.02106 1.14740 D3 -0.71025 0.00433 0.00000 0.04073 0.04072 -0.66952 D4 -0.03834 0.00036 0.00000 0.01153 0.01145 -0.02689 D5 -1.87155 -0.00033 0.00000 -0.00242 -0.00232 -1.87387 D6 2.53292 0.00487 0.00000 0.05946 0.05946 2.59239 D7 -0.05432 -0.00122 0.00000 0.00031 0.00034 -0.05398 D8 3.05252 0.00199 0.00000 0.04885 0.04894 3.10146 D9 2.98763 -0.00179 0.00000 -0.01827 -0.01829 2.96935 D10 -0.18872 0.00142 0.00000 0.03026 0.03032 -0.15840 D11 -0.96712 0.00288 0.00000 0.01669 0.01655 -0.95057 D12 -3.12887 0.00151 0.00000 0.01888 0.01959 -3.10928 D13 1.15393 0.00288 0.00000 0.02320 0.02223 1.17616 D14 -3.01637 0.00074 0.00000 0.01849 0.01862 -2.99775 D15 0.16045 -0.00250 0.00000 -0.03075 -0.03061 0.12984 D16 -1.03900 0.00035 0.00000 0.00619 0.00630 -1.03270 D17 2.13782 -0.00290 0.00000 -0.04304 -0.04293 2.09489 D18 0.65381 -0.00544 0.00000 -0.03758 -0.03769 0.61612 D19 -2.45256 -0.00868 0.00000 -0.08681 -0.08692 -2.53948 D20 3.12892 -0.00135 0.00000 -0.02160 -0.02157 3.10735 D21 -1.18043 -0.00182 0.00000 -0.01293 -0.01281 -1.19324 D22 0.95413 -0.00220 0.00000 -0.01458 -0.01444 0.93969 D23 1.01357 -0.00127 0.00000 -0.02318 -0.02316 0.99040 D24 2.98740 -0.00174 0.00000 -0.01451 -0.01441 2.97299 D25 -1.16122 -0.00213 0.00000 -0.01617 -0.01603 -1.17726 D26 -0.00493 -0.00031 0.00000 0.00045 0.00044 -0.00450 D27 -0.03215 -0.00113 0.00000 -0.00556 -0.00572 -0.03787 D28 1.90612 -0.00270 0.00000 -0.03707 -0.03729 1.86883 D29 -1.89915 0.00294 0.00000 0.03221 0.03228 -1.86687 D30 0.38669 0.00138 0.00000 0.01688 0.01697 0.40366 D31 0.01629 0.00041 0.00000 0.00516 0.00528 0.02157 D32 -0.01093 -0.00041 0.00000 -0.00085 -0.00088 -0.01181 D33 1.92733 -0.00198 0.00000 -0.03236 -0.03244 1.89489 D34 -1.87793 0.00365 0.00000 0.03692 0.03712 -1.84081 D35 0.40791 0.00210 0.00000 0.02159 0.02182 0.42973 D36 -1.91528 0.00238 0.00000 0.03644 0.03663 -1.87865 D37 -1.94249 0.00156 0.00000 0.03043 0.03047 -1.91203 D38 -0.00423 -0.00001 0.00000 -0.00108 -0.00109 -0.00532 D39 2.47369 0.00563 0.00000 0.06820 0.06847 2.54216 D40 -1.52365 0.00407 0.00000 0.05287 0.05316 -1.47049 D41 1.88826 -0.00334 0.00000 -0.03255 -0.03265 1.85560 D42 1.86104 -0.00416 0.00000 -0.03857 -0.03882 1.82223 D43 -2.48388 -0.00573 0.00000 -0.07008 -0.07038 -2.55426 D44 -0.00596 -0.00009 0.00000 -0.00080 -0.00082 -0.00678 D45 2.27988 -0.00165 0.00000 -0.01613 -0.01612 2.26376 Item Value Threshold Converged? Maximum Force 0.009378 0.000450 NO RMS Force 0.003162 0.000300 NO Maximum Displacement 0.106248 0.001800 NO RMS Displacement 0.027964 0.001200 NO Predicted change in Energy=-7.172864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107064 0.072142 0.183700 2 6 0 -0.152626 -0.089821 1.532854 3 6 0 2.485445 -0.041450 0.607965 4 6 0 1.434230 0.064006 -0.283636 5 1 0 1.625539 0.155648 -1.363833 6 1 0 3.515835 0.090090 0.245734 7 1 0 -1.172789 0.055186 1.911251 8 6 0 2.050382 1.750259 1.788328 9 1 0 2.886966 1.577718 2.480666 10 1 0 2.301198 2.438259 0.966177 11 6 0 0.748122 1.736446 2.256176 12 1 0 0.550452 1.547608 3.320965 13 1 0 0.021457 2.419157 1.789657 14 1 0 -0.702384 0.319883 -0.517187 15 1 0 2.399084 -0.655300 1.513863 16 1 0 0.448808 -0.797059 2.126457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383433 0.000000 3 C 2.418595 2.795921 0.000000 4 C 1.407067 2.416901 1.382435 0.000000 5 H 2.169700 3.407773 2.160155 1.100828 0.000000 6 H 3.409383 3.891870 1.100099 2.148021 2.483590 7 H 2.150056 1.097699 3.884657 3.407954 4.308933 8 C 3.027770 2.881737 2.189236 2.741556 3.558004 9 H 3.907770 3.594183 2.507974 3.470322 4.288782 10 H 3.320392 3.568412 2.512214 2.819706 3.331032 11 C 2.734231 2.160970 2.982583 3.117442 4.046387 12 H 3.495143 2.524447 3.691838 3.996909 5.004068 13 H 2.845155 2.528087 3.677256 3.441105 4.200125 14 H 1.099010 2.161657 3.399821 2.164518 2.482541 15 H 2.748065 2.613685 1.097689 2.163180 3.088226 16 H 2.155599 1.101941 2.650406 2.742451 3.804533 6 7 8 9 10 6 H 0.000000 7 H 4.975777 0.000000 8 C 2.698761 3.643791 0.000000 9 H 2.757433 4.373093 1.099533 0.000000 10 H 2.740124 4.317498 1.100993 1.837752 0.000000 11 C 3.796393 2.575948 1.383819 2.156442 2.137448 12 H 4.513856 2.680331 2.154027 2.483204 3.066496 13 H 4.474252 2.651296 2.136344 3.065396 2.423985 14 H 4.292811 2.487701 3.865113 4.842799 3.963507 15 H 1.846860 3.663465 2.446147 2.481755 3.143191 16 H 3.705510 1.844509 3.027903 3.421936 3.904469 11 12 13 14 15 11 C 0.000000 12 H 1.099322 0.000000 13 H 1.100807 1.839657 0.000000 14 H 3.435427 4.219990 3.201941 0.000000 15 H 2.999525 3.396448 3.896339 3.833438 0.000000 16 H 2.554420 2.633371 3.261918 3.092193 2.049132 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 -1.058879 0.934412 -0.340166 2 6 0 -0.118496 1.427749 0.546505 3 6 0 -0.717734 -1.302991 0.512621 4 6 0 -1.382271 -0.434972 -0.333583 5 1 0 -2.159578 -0.808205 -1.017916 6 1 0 -0.882004 -2.386141 0.412518 7 1 0 0.231916 2.463227 0.446802 8 6 0 1.308727 -0.950038 -0.236803 9 1 0 1.768670 -1.630683 0.494051 10 1 0 1.107936 -1.426867 -1.208658 11 6 0 1.619628 0.398310 -0.220942 12 1 0 2.323843 0.789439 0.527128 13 1 0 1.658858 0.933532 -1.182074 14 1 0 -1.477449 1.576243 -1.127996 15 1 0 -0.399619 -0.984093 1.513634 16 1 0 -0.078421 1.038725 1.576713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3884325 3.6905818 2.4193770 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 124.0020563774 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= 8.952342 Diff= 0.462D+01 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 3.628047 Diff=-0.532D+01 RMSDP= 0.584D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.270190 Diff=-0.358D+00 RMSDP= 0.246D-02. It= 4 PL= 0.141D-02 DiagD=F ESCF= 3.224458 Diff=-0.457D-01 RMSDP= 0.291D-03. It= 5 PL= 0.595D-03 DiagD=F ESCF= 3.236310 Diff= 0.119D-01 RMSDP= 0.176D-03. It= 6 PL= 0.260D-03 DiagD=F ESCF= 3.236137 Diff=-0.173D-03 RMSDP= 0.219D-03. It= 7 PL= 0.707D-04 DiagD=F ESCF= 3.235954 Diff=-0.183D-03 RMSDP= 0.650D-04. It= 8 PL= 0.489D-04 DiagD=F ESCF= 3.235998 Diff= 0.436D-04 RMSDP= 0.493D-04. 3-point extrapolation. It= 9 PL= 0.331D-04 DiagD=F ESCF= 3.235986 Diff=-0.119D-04 RMSDP= 0.109D-03. It= 10 PL= 0.117D-03 DiagD=F ESCF= 3.235978 Diff=-0.774D-05 RMSDP= 0.593D-04. It= 11 PL= 0.387D-04 DiagD=F ESCF= 3.235993 Diff= 0.148D-04 RMSDP= 0.448D-04. It= 12 PL= 0.268D-04 DiagD=F ESCF= 3.235983 Diff=-0.982D-05 RMSDP= 0.109D-03. 3-point extrapolation. It= 13 PL= 0.441D-05 DiagD=F ESCF= 3.235948 Diff=-0.354D-04 RMSDP= 0.765D-05. It= 14 PL= 0.337D-05 DiagD=F ESCF= 3.235972 Diff= 0.241D-04 RMSDP= 0.572D-05. It= 15 PL= 0.218D-05 DiagD=F ESCF= 3.235970 Diff=-0.187D-05 RMSDP= 0.123D-04. It= 16 PL= 0.912D-06 DiagD=F ESCF= 3.235970 Diff=-0.470D-06 RMSDP= 0.136D-05. 4-point extrapolation. It= 17 PL= 0.663D-06 DiagD=F ESCF= 3.235970 Diff= 0.265D-06 RMSDP= 0.103D-05. It= 18 PL= 0.660D-06 DiagD=F ESCF= 3.235970 Diff= 0.138D-07 RMSDP= 0.678D-06. It= 19 PL= 0.295D-06 DiagD=F ESCF= 3.235970 Diff=-0.231D-07 RMSDP= 0.515D-06. It= 20 PL= 0.216D-06 DiagD=F ESCF= 3.235970 Diff=-0.130D-08 RMSDP= 0.391D-06. 3-point extrapolation. It= 21 PL= 0.163D-06 DiagD=F ESCF= 3.235970 Diff=-0.743D-09 RMSDP= 0.107D-05. It= 22 PL= 0.678D-06 DiagD=F ESCF= 3.235970 Diff=-0.292D-09 RMSDP= 0.446D-06. It= 23 PL= 0.186D-06 DiagD=F ESCF= 3.235970 Diff= 0.589D-09 RMSDP= 0.338D-06. It= 24 PL= 0.150D-06 DiagD=F ESCF= 3.235970 Diff=-0.549D-09 RMSDP= 0.110D-05. It= 25 PL= 0.640D-07 DiagD=F ESCF= 3.235970 Diff=-0.331D-08 RMSDP= 0.208D-07. Energy= 0.118922036421 NIter= 26. Dipole moment= 0.162229 -0.029322 0.081551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008694458 -0.002370427 0.001033274 2 6 -0.006382886 0.002500215 -0.003611646 3 6 -0.000745649 0.002483432 -0.005913330 4 6 -0.005408092 -0.009391476 0.004976081 5 1 -0.000140432 0.007467371 0.001286556 6 1 -0.000703869 0.002828978 0.001846143 7 1 -0.000865013 0.001548449 0.000904838 8 6 0.000289186 0.007558861 0.004124233 9 1 0.000020017 -0.007730173 -0.002125387 10 1 0.000709945 -0.005980059 -0.004574343 11 6 0.007240546 0.000522509 -0.000839481 12 1 -0.001739435 -0.008226227 -0.001866467 13 1 -0.003857773 -0.006655827 -0.003351954 14 1 -0.000162107 0.002151961 0.000040681 15 1 -0.000294676 0.004672623 0.004428567 16 1 0.003345779 0.008619791 0.003642233 ------------------------------------------------------------------- Cartesian Forces: Max 0.009391476 RMS 0.004420996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006792621 RMS 0.002138916 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 --- -0.08151 -0.00400 0.00011 0.00784 0.01028 Eigenvalues --- 0.01129 0.01450 0.01706 0.02147 0.02228 Eigenvalues --- 0.02496 0.02827 0.03144 0.03626 0.03779 Eigenvalues --- 0.04220 0.05132 0.05726 0.05842 0.06347 Eigenvalues --- 0.07380 0.07810 0.08522 0.08592 0.09126 Eigenvalues --- 0.09887 0.14962 0.17479 0.23837 0.26746 Eigenvalues --- 0.29222 0.31000 0.31106 0.31988 0.32297 Eigenvalues --- 0.33910 0.35629 0.36851 0.37061 0.40306 Eigenvalues --- 0.41480 0.448931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10621 0.17023 0.00413 -0.00902 0.48083 R6 R7 R8 R9 R10 1 -0.01030 -0.09578 -0.01862 0.52128 -0.00105 R11 R12 R13 R14 R15 1 0.00105 0.27938 0.19083 -0.00294 -0.00209 R16 R17 R18 R19 A1 1 -0.10438 -0.00275 -0.00146 0.18967 0.00787 A2 A3 A4 A5 A6 1 0.02321 -0.03595 0.03777 0.00924 0.08739 A7 A8 A9 A10 A11 1 0.00522 0.04847 -0.01582 0.04458 0.00348 A12 A13 A14 A15 A16 1 -0.08528 0.00340 -0.03136 0.02748 -0.06421 A17 A18 A19 A20 A21 1 -0.06061 0.00166 -0.06163 -0.04921 -0.01162 A22 A23 A24 A25 A26 1 -0.01068 0.03998 0.03519 -0.03466 -0.04687 A27 A28 A29 A30 A31 1 -0.03970 -0.04413 -0.04619 -0.03340 -0.03252 A32 A33 A34 A35 A36 1 0.04349 0.03367 -0.00487 -0.01075 -0.05145 A37 D1 D2 D3 D4 1 -0.05673 -0.12985 0.01936 0.15075 -0.08001 D5 D6 D7 D8 D9 1 0.06919 0.20058 0.01939 0.05923 -0.02559 D10 D11 D12 D13 D14 1 0.01425 -0.00115 -0.01724 0.00800 0.11022 D15 D16 D17 D18 D19 1 0.06944 -0.02196 -0.06274 -0.12422 -0.16500 D20 D21 D22 D23 D24 1 0.01760 -0.00494 0.00479 -0.01291 -0.03545 D25 D26 D27 D28 D29 1 -0.02572 -0.00204 0.00236 -0.06349 0.05329 D30 D31 D32 D33 D34 1 -0.00323 -0.00933 -0.00492 -0.07078 0.04601 D35 D36 D37 D38 D39 1 -0.01051 0.05651 0.06092 -0.00494 0.11184 D40 D41 D42 D43 D44 1 0.05533 -0.05789 -0.05349 -0.11934 -0.00256 D45 1 -0.05908 RFO step: Lambda0=1.280873015D-05 Lambda=-1.06796907D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.02724477 RMS(Int)= 0.00052358 Iteration 2 RMS(Cart)= 0.00042298 RMS(Int)= 0.00026109 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00026109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61431 -0.00224 0.00000 -0.00384 -0.00390 2.61041 R2 2.65897 -0.00502 0.00000 -0.00759 -0.00756 2.65141 R3 2.07683 0.00058 0.00000 0.00241 0.00241 2.07924 R4 2.07435 0.00071 0.00000 0.00119 0.00132 2.07567 R5 4.08364 -0.00386 0.00000 -0.03498 -0.03488 4.04876 R6 2.08237 0.00126 0.00000 -0.00125 -0.00116 2.08121 R7 2.61242 -0.00225 0.00000 -0.00396 -0.00387 2.60856 R8 2.07889 0.00125 0.00000 -0.00064 -0.00063 2.07826 R9 4.13706 -0.00573 0.00000 -0.04448 -0.04455 4.09250 R10 2.07433 0.00106 0.00000 0.00285 0.00285 2.07718 R11 2.08026 -0.00067 0.00000 0.00041 0.00041 2.08067 R12 5.09992 -0.00432 0.00000 -0.07080 -0.07078 5.02914 R13 4.86784 -0.00072 0.00000 -0.00553 -0.00556 4.86227 R14 2.07782 -0.00011 0.00000 -0.00031 -0.00031 2.07751 R15 2.08058 -0.00016 0.00000 -0.00146 -0.00146 2.07912 R16 2.61504 -0.00223 0.00000 -0.00502 -0.00506 2.60998 R17 2.07742 -0.00008 0.00000 0.00009 0.00009 2.07751 R18 2.08022 -0.00016 0.00000 -0.00101 -0.00101 2.07921 R19 4.82716 -0.00679 0.00000 -0.13162 -0.13176 4.69539 A1 2.09472 0.00180 0.00000 0.01011 0.01001 2.10473 A2 2.10607 -0.00107 0.00000 -0.00759 -0.00764 2.09843 A3 2.07623 -0.00080 0.00000 -0.00468 -0.00471 2.07152 A4 2.08882 0.00128 0.00000 0.00272 0.00264 2.09146 A5 1.72060 -0.00229 0.00000 0.00016 -0.00009 1.72051 A6 2.09212 0.00059 0.00000 0.01029 0.00967 2.10179 A7 1.98923 -0.00026 0.00000 0.00742 0.00715 1.99638 A8 2.08373 0.00111 0.00000 0.00653 0.00639 2.09013 A9 1.70539 -0.00149 0.00000 0.00742 0.00746 1.71285 A10 2.11192 0.00044 0.00000 0.00585 0.00579 2.11771 A11 1.99577 0.00010 0.00000 0.00378 0.00326 1.99903 A12 1.56788 -0.00230 0.00000 -0.02641 -0.02650 1.54137 A13 2.09839 0.00210 0.00000 0.00860 0.00831 2.10670 A14 2.08214 -0.00131 0.00000 -0.00420 -0.00467 2.07746 A15 2.10257 -0.00082 0.00000 -0.00505 -0.00551 2.09706 A16 1.63070 -0.00218 0.00000 -0.02608 -0.02606 1.60463 A17 1.63437 -0.00206 0.00000 -0.02471 -0.02450 1.60988 A18 1.94028 0.00006 0.00000 -0.00821 -0.00821 1.93206 A19 1.42046 -0.00221 0.00000 -0.02176 -0.02144 1.39902 A20 1.40390 -0.00247 0.00000 -0.03103 -0.03089 1.37301 A21 2.34355 0.00065 0.00000 -0.00050 -0.00049 2.34307 A22 1.97678 0.00028 0.00000 0.01490 0.01401 1.99079 A23 2.09620 0.00124 0.00000 0.00445 0.00382 2.10003 A24 2.06358 0.00073 0.00000 0.01409 0.01370 2.07728 A25 1.86244 0.00172 0.00000 0.02389 0.02385 1.88629 A26 1.67507 -0.00283 0.00000 -0.04488 -0.04481 1.63026 A27 1.67813 -0.00304 0.00000 -0.04022 -0.04011 1.63802 A28 2.29562 0.00182 0.00000 0.02319 0.02309 2.31871 A29 1.45403 -0.00263 0.00000 -0.03509 -0.03466 1.41937 A30 1.42607 -0.00317 0.00000 -0.04336 -0.04301 1.38306 A31 0.73548 0.00088 0.00000 0.01246 0.01220 0.74767 A32 2.09254 0.00114 0.00000 0.00459 0.00435 2.09689 A33 2.06207 0.00063 0.00000 0.01367 0.01344 2.07551 A34 1.67398 0.00157 0.00000 0.01994 0.02015 1.69413 A35 1.98048 0.00042 0.00000 0.01479 0.01349 1.99397 A36 1.42806 -0.00350 0.00000 -0.05827 -0.05848 1.36958 A37 2.11325 -0.00205 0.00000 -0.02571 -0.02594 2.08732 D1 2.99439 -0.00042 0.00000 -0.01201 -0.01211 2.98228 D2 1.14740 -0.00103 0.00000 -0.03074 -0.03065 1.11675 D3 -0.66952 0.00296 0.00000 0.03387 0.03384 -0.63568 D4 -0.02689 0.00030 0.00000 0.00925 0.00917 -0.01771 D5 -1.87387 -0.00031 0.00000 -0.00948 -0.00936 -1.88324 D6 2.59239 0.00368 0.00000 0.05513 0.05513 2.64751 D7 -0.05398 -0.00054 0.00000 0.00847 0.00854 -0.04544 D8 3.10146 0.00205 0.00000 0.06176 0.06186 -3.11986 D9 2.96935 -0.00127 0.00000 -0.01265 -0.01265 2.95670 D10 -0.15840 0.00132 0.00000 0.04064 0.04068 -0.11772 D11 -0.95057 0.00186 0.00000 0.01848 0.01840 -0.93218 D12 -3.10928 0.00127 0.00000 0.02499 0.02562 -3.08366 D13 1.17616 0.00181 0.00000 0.02396 0.02316 1.19933 D14 -2.99775 0.00071 0.00000 0.01732 0.01740 -2.98035 D15 0.12984 -0.00192 0.00000 -0.03659 -0.03651 0.09332 D16 -1.03270 0.00026 0.00000 0.00280 0.00294 -1.02976 D17 2.09489 -0.00236 0.00000 -0.05110 -0.05098 2.04391 D18 0.61612 -0.00329 0.00000 -0.02276 -0.02278 0.59334 D19 -2.53948 -0.00591 0.00000 -0.07667 -0.07669 -2.61617 D20 3.10735 -0.00107 0.00000 -0.02413 -0.02412 3.08324 D21 -1.19324 -0.00119 0.00000 -0.01394 -0.01387 -1.20711 D22 0.93969 -0.00137 0.00000 -0.01310 -0.01298 0.92671 D23 0.99040 -0.00103 0.00000 -0.02650 -0.02641 0.96400 D24 2.97299 -0.00115 0.00000 -0.01631 -0.01616 2.95683 D25 -1.17726 -0.00134 0.00000 -0.01547 -0.01527 -1.19253 D26 -0.00450 -0.00024 0.00000 -0.00058 -0.00055 -0.00505 D27 -0.03787 -0.00074 0.00000 -0.00764 -0.00776 -0.04563 D28 1.86883 -0.00204 0.00000 -0.03801 -0.03817 1.83066 D29 -1.86687 0.00208 0.00000 0.02688 0.02693 -1.83994 D30 0.40366 0.00106 0.00000 0.01775 0.01780 0.42146 D31 0.02157 0.00022 0.00000 0.00488 0.00503 0.02660 D32 -0.01181 -0.00028 0.00000 -0.00218 -0.00218 -0.01399 D33 1.89489 -0.00157 0.00000 -0.03254 -0.03259 1.86230 D34 -1.84081 0.00254 0.00000 0.03234 0.03251 -1.80830 D35 0.42973 0.00153 0.00000 0.02321 0.02338 0.45311 D36 -1.87865 0.00181 0.00000 0.03660 0.03678 -1.84187 D37 -1.91203 0.00131 0.00000 0.02954 0.02958 -1.88245 D38 -0.00532 0.00002 0.00000 -0.00082 -0.00084 -0.00616 D39 2.54216 0.00413 0.00000 0.06406 0.06427 2.60643 D40 -1.47049 0.00312 0.00000 0.05494 0.05514 -1.41535 D41 1.85560 -0.00240 0.00000 -0.02950 -0.02955 1.82605 D42 1.82223 -0.00290 0.00000 -0.03656 -0.03676 1.78547 D43 -2.55426 -0.00420 0.00000 -0.06692 -0.06717 -2.62143 D44 -0.00678 -0.00008 0.00000 -0.00204 -0.00207 -0.00884 D45 2.26376 -0.00110 0.00000 -0.01117 -0.01120 2.25256 Item Value Threshold Converged? Maximum Force 0.006793 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.104464 0.001800 NO RMS Displacement 0.027244 0.001200 NO Predicted change in Energy=-4.688828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106111 0.063401 0.190707 2 6 0 -0.167726 -0.078150 1.537241 3 6 0 2.486512 -0.029170 0.611552 4 6 0 1.430415 0.060926 -0.272766 5 1 0 1.620140 0.196328 -1.348854 6 1 0 3.514475 0.122656 0.251372 7 1 0 -1.191088 0.074851 1.905750 8 6 0 2.059171 1.742775 1.781027 9 1 0 2.894296 1.537608 2.465928 10 1 0 2.318036 2.409515 0.945004 11 6 0 0.757540 1.721023 2.242373 12 1 0 0.549508 1.492328 3.297378 13 1 0 0.013611 2.377835 1.767221 14 1 0 -0.700162 0.312307 -0.515409 15 1 0 2.409184 -0.618532 1.536162 16 1 0 0.446763 -0.742928 2.164451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381368 0.000000 3 C 2.419089 2.811455 0.000000 4 C 1.403067 2.418579 1.380390 0.000000 5 H 2.163378 3.406075 2.155143 1.101043 0.000000 6 H 3.409419 3.905431 1.099768 2.149846 2.480858 7 H 2.150402 1.098397 3.900065 3.408578 4.302349 8 C 3.027187 2.886914 2.165660 2.728006 3.518580 9 H 3.888945 3.584566 2.461664 3.438601 4.239701 10 H 3.311469 3.566263 2.467136 2.790466 3.262979 11 C 2.716874 2.142510 2.951626 3.087815 3.995708 12 H 3.448164 2.465544 3.644256 3.945990 4.940986 13 H 2.801885 2.473386 3.639297 3.396609 4.129144 14 H 1.100286 2.156228 3.397284 2.159034 2.468174 15 H 2.753076 2.632960 1.099195 2.166072 3.099984 16 H 2.159138 1.101326 2.661113 2.748414 3.821299 6 7 8 9 10 6 H 0.000000 7 H 4.988143 0.000000 8 C 2.661305 3.655367 0.000000 9 H 2.700179 4.375365 1.099370 0.000000 10 H 2.672511 4.322920 1.100222 1.845401 0.000000 11 C 3.757600 2.573003 1.381144 2.156234 2.142973 12 H 4.466003 2.641125 2.154328 2.488251 3.082627 13 H 4.431668 2.602735 2.141917 3.080992 2.446920 14 H 4.288017 2.481816 3.864425 4.828028 3.954820 15 H 1.849787 3.685014 2.399633 2.397653 3.086558 16 H 3.717522 1.848849 2.987574 3.358892 3.863497 11 12 13 14 15 11 C 0.000000 12 H 1.099370 0.000000 13 H 1.100273 1.847346 0.000000 14 H 3.422679 4.182280 3.160108 0.000000 15 H 2.949606 3.319037 3.843224 3.839718 0.000000 16 H 2.484695 2.508077 3.175622 3.100098 2.064296 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 -1.091483 0.902046 -0.321983 2 6 0 -0.149874 1.437671 0.535136 3 6 0 -0.659431 -1.327127 0.512347 4 6 0 -1.363761 -0.474322 -0.313558 5 1 0 -2.104337 -0.876818 -1.021964 6 1 0 -0.775216 -2.415001 0.400037 7 1 0 0.162830 2.484112 0.418283 8 6 0 1.327293 -0.916621 -0.245606 9 1 0 1.789522 -1.576756 0.502178 10 1 0 1.109755 -1.408854 -1.205227 11 6 0 1.584347 0.440320 -0.231752 12 1 0 2.249074 0.868507 0.532061 13 1 0 1.573349 0.993643 -1.182706 14 1 0 -1.540988 1.524591 -1.110027 15 1 0 -0.312291 -1.005035 1.504304 16 1 0 -0.034249 1.039809 1.555556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787098 3.7666349 2.4367650 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 124.4592519443 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= 8.867636 Diff= 0.453D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.508249 Diff=-0.536D+01 RMSDP= 0.590D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.145481 Diff=-0.363D+00 RMSDP= 0.252D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.098097 Diff=-0.474D-01 RMSDP= 0.304D-03. It= 5 PL= 0.575D-03 DiagD=F ESCF= 3.110217 Diff= 0.121D-01 RMSDP= 0.172D-03. It= 6 PL= 0.246D-03 DiagD=F ESCF= 3.110044 Diff=-0.173D-03 RMSDP= 0.199D-03. It= 7 PL= 0.672D-04 DiagD=F ESCF= 3.109887 Diff=-0.156D-03 RMSDP= 0.546D-04. It= 8 PL= 0.385D-04 DiagD=F ESCF= 3.109929 Diff= 0.418D-04 RMSDP= 0.412D-04. 3-point extrapolation. It= 9 PL= 0.256D-04 DiagD=F ESCF= 3.109921 Diff=-0.834D-05 RMSDP= 0.841D-04. It= 10 PL= 0.876D-04 DiagD=F ESCF= 3.109914 Diff=-0.670D-05 RMSDP= 0.509D-04. It= 11 PL= 0.307D-04 DiagD=F ESCF= 3.109926 Diff= 0.125D-04 RMSDP= 0.383D-04. It= 12 PL= 0.209D-04 DiagD=F ESCF= 3.109919 Diff=-0.721D-05 RMSDP= 0.870D-04. It= 13 PL= 0.417D-05 DiagD=F ESCF= 3.109896 Diff=-0.230D-04 RMSDP= 0.774D-05. 4-point extrapolation. It= 14 PL= 0.305D-05 DiagD=F ESCF= 3.109910 Diff= 0.138D-04 RMSDP= 0.589D-05. It= 15 PL= 0.446D-05 DiagD=F ESCF= 3.109910 Diff= 0.295D-06 RMSDP= 0.285D-04. It= 16 PL= 0.283D-05 DiagD=F ESCF= 3.109907 Diff=-0.293D-05 RMSDP= 0.384D-05. It= 17 PL= 0.154D-05 DiagD=F ESCF= 3.109910 Diff= 0.233D-05 RMSDP= 0.288D-05. 3-point extrapolation. It= 18 PL= 0.115D-05 DiagD=F ESCF= 3.109910 Diff=-0.408D-07 RMSDP= 0.659D-05. It= 19 PL= 0.437D-05 DiagD=F ESCF= 3.109910 Diff=-0.240D-07 RMSDP= 0.343D-05. It= 20 PL= 0.137D-05 DiagD=F ESCF= 3.109910 Diff= 0.465D-07 RMSDP= 0.258D-05. It= 21 PL= 0.103D-05 DiagD=F ESCF= 3.109910 Diff=-0.329D-07 RMSDP= 0.696D-05. It= 22 PL= 0.307D-06 DiagD=F ESCF= 3.109909 Diff=-0.141D-06 RMSDP= 0.259D-06. It= 23 PL= 0.233D-06 DiagD=F ESCF= 3.109910 Diff= 0.973D-07 RMSDP= 0.198D-06. 3-point extrapolation. It= 24 PL= 0.135D-06 DiagD=F ESCF= 3.109910 Diff=-0.181D-09 RMSDP= 0.377D-06. It= 25 PL= 0.448D-06 DiagD=F ESCF= 3.109910 Diff=-0.195D-09 RMSDP= 0.253D-06. It= 26 PL= 0.170D-06 DiagD=F ESCF= 3.109910 Diff= 0.346D-09 RMSDP= 0.190D-06. It= 27 PL= 0.115D-06 DiagD=F ESCF= 3.109910 Diff=-0.176D-09 RMSDP= 0.388D-06. It= 28 PL= 0.354D-07 DiagD=F ESCF= 3.109910 Diff=-0.474D-09 RMSDP= 0.495D-07. Energy= 0.114289309412 NIter= 29. Dipole moment= 0.179220 -0.027373 0.072917 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003850880 -0.001682097 0.000258684 2 6 -0.004275879 0.000873974 -0.001999315 3 6 0.000100896 0.000704224 -0.003024304 4 6 -0.002173255 -0.006461747 0.001961222 5 1 -0.000231221 0.005051913 0.000841491 6 1 -0.000714289 0.001767333 0.001204656 7 1 -0.000370586 0.000844538 0.000554341 8 6 0.001231548 0.006013270 0.002653986 9 1 -0.000048722 -0.004835613 -0.001231170 10 1 0.000453659 -0.003568791 -0.002763662 11 6 0.003630851 0.000895169 0.000341910 12 1 -0.000939747 -0.005037116 -0.001179697 13 1 -0.002319158 -0.004070869 -0.001994436 14 1 -0.000059946 0.001197399 -0.000047655 15 1 -0.000115334 0.002519526 0.002117121 16 1 0.001980302 0.005788886 0.002306829 ------------------------------------------------------------------- Cartesian Forces: Max 0.006461747 RMS 0.002685561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004366684 RMS 0.001204952 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 --- -0.08116 -0.00401 0.00011 0.00781 0.01028 Eigenvalues --- 0.01142 0.01444 0.01661 0.02113 0.02233 Eigenvalues --- 0.02501 0.02820 0.03153 0.03608 0.03757 Eigenvalues --- 0.04276 0.05133 0.05709 0.05844 0.06314 Eigenvalues --- 0.07280 0.07735 0.08469 0.08542 0.09100 Eigenvalues --- 0.09848 0.14959 0.17393 0.23799 0.26719 Eigenvalues --- 0.29168 0.30999 0.31105 0.31941 0.32291 Eigenvalues --- 0.33909 0.35576 0.36803 0.37003 0.40308 Eigenvalues --- 0.41463 0.449301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10513 0.17021 0.00427 -0.00829 0.47603 R6 R7 R8 R9 R10 1 -0.00725 -0.09578 -0.01759 0.51725 -0.00082 R11 R12 R13 R14 R15 1 0.00110 0.27217 0.19008 -0.00301 -0.00229 R16 R17 R18 R19 A1 1 -0.10538 -0.00275 -0.00159 0.17416 0.01002 A2 A3 A4 A5 A6 1 0.02141 -0.03733 0.03436 0.01026 0.08463 A7 A8 A9 A10 A11 1 0.00068 0.04654 -0.01482 0.04296 -0.00057 A12 A13 A14 A15 A16 1 -0.08762 0.00386 -0.03232 0.02584 -0.06648 A17 A18 A19 A20 A21 1 -0.06146 0.00066 -0.06186 -0.05069 -0.01336 A22 A23 A24 A25 A26 1 -0.01339 0.03851 0.03453 -0.03373 -0.05195 A27 A28 A29 A30 A31 1 -0.04069 -0.04221 -0.04877 -0.03699 -0.03282 A32 A33 A34 A35 A36 1 0.04195 0.03314 -0.00135 -0.01363 -0.05644 A37 D1 D2 D3 D4 1 -0.06092 -0.13170 0.01741 0.15445 -0.07983 D5 D6 D7 D8 D9 1 0.06928 0.20632 0.02083 0.06470 -0.02562 D10 D11 D12 D13 D14 1 0.01825 0.00027 -0.01351 0.00939 0.11216 D15 D16 D17 D18 D19 1 0.06556 -0.02152 -0.06812 -0.12688 -0.17348 D20 D21 D22 D23 D24 1 0.01381 -0.00683 0.00259 -0.01575 -0.03639 D25 D26 D27 D28 D29 1 -0.02697 -0.00080 0.00066 -0.06865 0.05587 D30 D31 D32 D33 D34 1 -0.00389 -0.00632 -0.00486 -0.07417 0.05035 D35 D36 D37 D38 D39 1 -0.00941 0.06280 0.06426 -0.00504 0.11947 D40 D41 D42 D43 D44 1 0.05971 -0.05943 -0.05797 -0.12728 -0.00277 D45 1 -0.06252 RFO step: Lambda0=8.760594260D-06 Lambda=-4.83402471D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.02454858 RMS(Int)= 0.00039788 Iteration 2 RMS(Cart)= 0.00036484 RMS(Int)= 0.00017540 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61041 -0.00064 0.00000 0.00398 0.00392 2.61433 R2 2.65141 -0.00176 0.00000 -0.00616 -0.00622 2.64519 R3 2.07924 0.00035 0.00000 0.00109 0.00109 2.08033 R4 2.07567 0.00022 0.00000 0.00327 0.00323 2.07890 R5 4.04876 -0.00139 0.00000 -0.10704 -0.10712 3.94164 R6 2.08121 0.00067 0.00000 -0.00190 -0.00201 2.07920 R7 2.60856 -0.00072 0.00000 -0.00149 -0.00150 2.60706 R8 2.07826 0.00047 0.00000 -0.00351 -0.00352 2.07474 R9 4.09250 -0.00229 0.00000 0.06049 0.06044 4.15295 R10 2.07718 0.00044 0.00000 0.00064 0.00064 2.07782 R11 2.08067 -0.00024 0.00000 0.00055 0.00055 2.08122 R12 5.02914 -0.00253 0.00000 0.02405 0.02417 5.05330 R13 4.86227 -0.00022 0.00000 -0.05650 -0.05638 4.80589 R14 2.07751 0.00010 0.00000 -0.00115 -0.00115 2.07636 R15 2.07912 0.00004 0.00000 -0.00158 -0.00158 2.07754 R16 2.60998 -0.00021 0.00000 0.00197 0.00203 2.61202 R17 2.07751 0.00009 0.00000 0.00169 0.00169 2.07920 R18 2.07921 0.00000 0.00000 0.00035 0.00035 2.07957 R19 4.69539 -0.00437 0.00000 -0.15956 -0.15960 4.53579 A1 2.10473 0.00079 0.00000 0.00431 0.00452 2.10925 A2 2.09843 -0.00049 0.00000 -0.00545 -0.00556 2.09287 A3 2.07152 -0.00038 0.00000 -0.00038 -0.00055 2.07096 A4 2.09146 0.00081 0.00000 -0.00576 -0.00611 2.08535 A5 1.72051 -0.00086 0.00000 0.01583 0.01566 1.73617 A6 2.10179 0.00048 0.00000 0.00169 0.00192 2.10371 A7 1.99638 -0.00028 0.00000 0.00201 0.00213 1.99851 A8 2.09013 0.00065 0.00000 0.00977 0.00939 2.09952 A9 1.71285 -0.00053 0.00000 -0.00864 -0.00880 1.70405 A10 2.11771 0.00010 0.00000 -0.00124 -0.00120 2.11651 A11 1.99903 0.00006 0.00000 0.00341 0.00331 2.00234 A12 1.54137 -0.00107 0.00000 -0.00311 -0.00313 1.53825 A13 2.10670 0.00115 0.00000 0.00396 0.00406 2.11076 A14 2.07746 -0.00085 0.00000 -0.00451 -0.00484 2.07262 A15 2.09706 -0.00041 0.00000 -0.00153 -0.00186 2.09520 A16 1.60463 -0.00122 0.00000 -0.00523 -0.00514 1.59949 A17 1.60988 -0.00116 0.00000 -0.01509 -0.01514 1.59474 A18 1.93206 -0.00013 0.00000 -0.02039 -0.02038 1.91168 A19 1.39902 -0.00118 0.00000 0.00545 0.00563 1.40465 A20 1.37301 -0.00142 0.00000 -0.01984 -0.01984 1.35317 A21 2.34307 0.00022 0.00000 -0.02187 -0.02208 2.32099 A22 1.99079 0.00016 0.00000 0.01121 0.01091 2.00170 A23 2.10003 0.00059 0.00000 0.00224 0.00188 2.10190 A24 2.07728 0.00047 0.00000 0.00793 0.00759 2.08487 A25 1.88629 0.00099 0.00000 0.02638 0.02646 1.91276 A26 1.63026 -0.00164 0.00000 -0.02890 -0.02878 1.60147 A27 1.63802 -0.00185 0.00000 -0.01950 -0.01978 1.61824 A28 2.31871 0.00100 0.00000 0.03110 0.03104 2.34975 A29 1.41937 -0.00148 0.00000 -0.03104 -0.03089 1.38848 A30 1.38306 -0.00184 0.00000 -0.01782 -0.01771 1.36535 A31 0.74767 0.00044 0.00000 0.01755 0.01768 0.76536 A32 2.09689 0.00054 0.00000 -0.00236 -0.00223 2.09467 A33 2.07551 0.00042 0.00000 0.00532 0.00534 2.08085 A34 1.69413 0.00097 0.00000 0.01157 0.01117 1.70529 A35 1.99397 0.00022 0.00000 0.00724 0.00693 2.00090 A36 1.36958 -0.00220 0.00000 -0.03520 -0.03513 1.33445 A37 2.08732 -0.00125 0.00000 -0.00159 -0.00146 2.08586 D1 2.98228 -0.00054 0.00000 0.02701 0.02679 3.00907 D2 1.11675 -0.00090 0.00000 -0.00861 -0.00894 1.10782 D3 -0.63568 0.00182 0.00000 0.02263 0.02243 -0.61325 D4 -0.01771 0.00015 0.00000 0.03960 0.03950 0.02179 D5 -1.88324 -0.00021 0.00000 0.00398 0.00377 -1.87947 D6 2.64751 0.00251 0.00000 0.03521 0.03514 2.68265 D7 -0.04544 0.00000 0.00000 0.02797 0.02786 -0.01758 D8 -3.11986 0.00183 0.00000 0.06365 0.06368 -3.05618 D9 2.95670 -0.00069 0.00000 0.01516 0.01491 2.97161 D10 -0.11772 0.00114 0.00000 0.05084 0.05073 -0.06700 D11 -0.93218 0.00108 0.00000 -0.00798 -0.00795 -0.94013 D12 -3.08366 0.00091 0.00000 -0.00052 -0.00026 -3.08392 D13 1.19933 0.00103 0.00000 -0.00301 -0.00330 1.19602 D14 -2.98035 0.00073 0.00000 0.03154 0.03183 -2.94852 D15 0.09332 -0.00113 0.00000 -0.00465 -0.00456 0.08876 D16 -1.02976 0.00010 0.00000 0.00780 0.00798 -1.02178 D17 2.04391 -0.00177 0.00000 -0.02838 -0.02841 2.01550 D18 0.59334 -0.00148 0.00000 -0.00143 -0.00133 0.59201 D19 -2.61617 -0.00334 0.00000 -0.03762 -0.03772 -2.65389 D20 3.08324 -0.00073 0.00000 -0.02942 -0.02924 3.05400 D21 -1.20711 -0.00071 0.00000 -0.01932 -0.01930 -1.22641 D22 0.92671 -0.00077 0.00000 -0.02347 -0.02326 0.90345 D23 0.96400 -0.00065 0.00000 -0.02724 -0.02715 0.93684 D24 2.95683 -0.00062 0.00000 -0.01714 -0.01721 2.93962 D25 -1.19253 -0.00068 0.00000 -0.02129 -0.02118 -1.21371 D26 -0.00505 -0.00018 0.00000 0.01985 0.01982 0.01477 D27 -0.04563 -0.00041 0.00000 0.02598 0.02638 -0.01925 D28 1.83066 -0.00129 0.00000 0.00053 0.00061 1.83127 D29 -1.83994 0.00125 0.00000 0.02406 0.02419 -1.81575 D30 0.42146 0.00069 0.00000 0.03476 0.03497 0.45643 D31 0.02660 0.00008 0.00000 0.03164 0.03128 0.05788 D32 -0.01399 -0.00014 0.00000 0.03777 0.03785 0.02386 D33 1.86230 -0.00103 0.00000 0.01232 0.01208 1.87438 D34 -1.80830 0.00152 0.00000 0.03585 0.03566 -1.77264 D35 0.45311 0.00095 0.00000 0.04655 0.04644 0.49954 D36 -1.84187 0.00115 0.00000 0.03979 0.03968 -1.80219 D37 -1.88245 0.00092 0.00000 0.04592 0.04624 -1.83621 D38 -0.00616 0.00004 0.00000 0.02047 0.02047 0.01431 D39 2.60643 0.00258 0.00000 0.04400 0.04405 2.65048 D40 -1.41535 0.00202 0.00000 0.05470 0.05483 -1.36053 D41 1.82605 -0.00148 0.00000 -0.00871 -0.00893 1.81713 D42 1.78547 -0.00171 0.00000 -0.00258 -0.00236 1.78311 D43 -2.62143 -0.00259 0.00000 -0.02803 -0.02813 -2.64956 D44 -0.00884 -0.00005 0.00000 -0.00451 -0.00455 -0.01339 D45 2.25256 -0.00061 0.00000 0.00619 0.00623 2.25879 Item Value Threshold Converged? Maximum Force 0.004367 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.124230 0.001800 NO RMS Displacement 0.024560 0.001200 NO Predicted change in Energy=-1.888754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110487 0.063211 0.199216 2 6 0 -0.158195 -0.046751 1.551855 3 6 0 2.493482 -0.045478 0.596421 4 6 0 1.427775 0.053344 -0.274093 5 1 0 1.606414 0.224709 -1.347245 6 1 0 3.517384 0.128469 0.240377 7 1 0 -1.188803 0.089022 1.911916 8 6 0 2.060288 1.746304 1.792876 9 1 0 2.882054 1.520537 2.486422 10 1 0 2.333781 2.403932 0.955394 11 6 0 0.748157 1.706877 2.225644 12 1 0 0.521497 1.461381 3.273949 13 1 0 0.000128 2.345310 1.731816 14 1 0 -0.701307 0.305321 -0.503829 15 1 0 2.422215 -0.636226 1.521036 16 1 0 0.471429 -0.677189 2.197383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383443 0.000000 3 C 2.418316 2.818554 0.000000 4 C 1.399773 2.420620 1.379598 0.000000 5 H 2.157642 3.404749 2.153538 1.101333 0.000000 6 H 3.407770 3.906476 1.097906 2.153320 2.486285 7 H 2.149922 1.100105 3.912524 3.409749 4.295787 8 C 3.028907 2.862657 2.197645 2.745642 3.518752 9 H 3.877718 3.545831 2.485055 3.447902 4.243045 10 H 3.315692 3.545639 2.480720 2.803167 3.252725 11 C 2.686014 2.085828 2.961634 3.073229 3.962192 12 H 3.402615 2.387897 3.650823 3.923328 4.905286 13 H 2.751185 2.404040 3.636180 3.363771 4.069118 14 H 1.100862 2.155170 3.397100 2.156214 2.458338 15 H 2.753272 2.647064 1.099534 2.164926 3.103833 16 H 2.161282 1.100265 2.655342 2.748903 3.829621 6 7 8 9 10 6 H 0.000000 7 H 4.994376 0.000000 8 C 2.674092 3.649295 0.000000 9 H 2.717759 4.353294 1.098761 0.000000 10 H 2.662686 4.322307 1.099386 1.850685 0.000000 11 C 3.755166 2.543167 1.382219 2.157832 2.147935 12 H 4.467051 2.581400 2.154678 2.489162 3.090060 13 H 4.416997 2.556723 2.146345 3.091145 2.460123 14 H 4.287478 2.473916 3.870102 4.822740 3.968029 15 H 1.850470 3.703812 2.425147 2.407291 3.093595 16 H 3.709016 1.850659 2.925990 3.274852 3.808437 11 12 13 14 15 11 C 0.000000 12 H 1.100266 0.000000 13 H 1.100460 1.852385 0.000000 14 H 3.393424 4.135616 3.106714 0.000000 15 H 2.964637 3.329473 3.847141 3.839658 0.000000 16 H 2.400239 2.394782 3.094249 3.104380 2.065113 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 -1.006547 0.990293 -0.305770 2 6 0 0.003033 1.428891 0.532260 3 6 0 -0.788493 -1.276141 0.509080 4 6 0 -1.405096 -0.351540 -0.308359 5 1 0 -2.154419 -0.680202 -1.045537 6 1 0 -0.978326 -2.348976 0.373481 7 1 0 0.384668 2.455497 0.428983 8 6 0 1.256927 -1.021722 -0.253266 9 1 0 1.659033 -1.706377 0.506230 10 1 0 0.989321 -1.499459 -1.206577 11 6 0 1.593243 0.318842 -0.235659 12 1 0 2.278353 0.704347 0.534143 13 1 0 1.599809 0.883566 -1.180146 14 1 0 -1.406369 1.661282 -1.081537 15 1 0 -0.413676 -0.997628 1.504529 16 1 0 0.123210 0.996215 1.536716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3902247 3.7926912 2.4451302 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 124.6952592013 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= 8.972398 Diff= 0.464D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.496633 Diff=-0.548D+01 RMSDP= 0.612D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.114177 Diff=-0.382D+00 RMSDP= 0.274D-02. It= 4 PL= 0.155D-02 DiagD=F ESCF= 3.060369 Diff=-0.538D-01 RMSDP= 0.352D-03. It= 5 PL= 0.626D-03 DiagD=F ESCF= 3.073820 Diff= 0.135D-01 RMSDP= 0.175D-03. It= 6 PL= 0.276D-03 DiagD=F ESCF= 3.073621 Diff=-0.199D-03 RMSDP= 0.170D-03. It= 7 PL= 0.637D-04 DiagD=F ESCF= 3.073493 Diff=-0.127D-03 RMSDP= 0.304D-04. It= 8 PL= 0.408D-04 DiagD=F ESCF= 3.073540 Diff= 0.466D-04 RMSDP= 0.225D-04. 3-point extrapolation. It= 9 PL= 0.273D-04 DiagD=F ESCF= 3.073537 Diff=-0.253D-05 RMSDP= 0.440D-04. It= 10 PL= 0.951D-04 DiagD=F ESCF= 3.073535 Diff=-0.229D-05 RMSDP= 0.284D-04. It= 11 PL= 0.345D-04 DiagD=F ESCF= 3.073539 Diff= 0.417D-05 RMSDP= 0.212D-04. It= 12 PL= 0.234D-04 DiagD=F ESCF= 3.073537 Diff=-0.222D-05 RMSDP= 0.448D-04. It= 13 PL= 0.302D-05 DiagD=F ESCF= 3.073531 Diff=-0.626D-05 RMSDP= 0.495D-05. 4-point extrapolation. It= 14 PL= 0.239D-05 DiagD=F ESCF= 3.073534 Diff= 0.352D-05 RMSDP= 0.376D-05. It= 15 PL= 0.462D-05 DiagD=F ESCF= 3.073534 Diff=-0.788D-07 RMSDP= 0.160D-04. It= 16 PL= 0.169D-05 DiagD=F ESCF= 3.073533 Diff=-0.882D-06 RMSDP= 0.239D-05. It= 17 PL= 0.118D-05 DiagD=F ESCF= 3.073534 Diff= 0.835D-06 RMSDP= 0.178D-05. 3-point extrapolation. It= 18 PL= 0.924D-06 DiagD=F ESCF= 3.073534 Diff=-0.157D-07 RMSDP= 0.388D-05. It= 19 PL= 0.348D-05 DiagD=F ESCF= 3.073534 Diff=-0.106D-07 RMSDP= 0.216D-05. It= 20 PL= 0.113D-05 DiagD=F ESCF= 3.073534 Diff= 0.202D-07 RMSDP= 0.162D-05. It= 21 PL= 0.866D-06 DiagD=F ESCF= 3.073534 Diff=-0.130D-07 RMSDP= 0.417D-05. It= 22 PL= 0.291D-06 DiagD=F ESCF= 3.073534 Diff=-0.513D-07 RMSDP= 0.211D-06. It= 23 PL= 0.177D-06 DiagD=F ESCF= 3.073534 Diff= 0.342D-07 RMSDP= 0.161D-06. 3-point extrapolation. It= 24 PL= 0.113D-06 DiagD=F ESCF= 3.073534 Diff=-0.122D-09 RMSDP= 0.311D-06. It= 25 PL= 0.377D-06 DiagD=F ESCF= 3.073534 Diff=-0.126D-09 RMSDP= 0.204D-06. It= 26 PL= 0.130D-06 DiagD=F ESCF= 3.073534 Diff= 0.213D-09 RMSDP= 0.153D-06. It= 27 PL= 0.932D-07 DiagD=F ESCF= 3.073534 Diff=-0.108D-09 RMSDP= 0.335D-06. It= 28 PL= 0.261D-07 DiagD=F ESCF= 3.073534 Diff=-0.335D-09 RMSDP= 0.352D-07. Energy= 0.112952512320 NIter= 29. Dipole moment= 0.190464 -0.029012 0.066204 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001022397 -0.001953833 -0.000114997 2 6 -0.003908024 -0.001212546 -0.002774974 3 6 -0.000955684 0.003071961 0.000132357 4 6 0.000101710 -0.003495292 0.001072925 5 1 0.000005962 0.003398681 0.000551509 6 1 -0.000082884 0.001045462 0.000311716 7 1 0.000468737 0.000899048 0.000511135 8 6 0.000373514 0.001420667 0.000434361 9 1 -0.000085486 -0.003845269 -0.001395047 10 1 0.000486875 -0.003036163 -0.001984900 11 6 0.002517686 0.001674296 0.000793157 12 1 -0.000092750 -0.002008534 -0.000065384 13 1 -0.001076105 -0.001249517 -0.000810965 14 1 0.000021047 0.000528341 -0.000069340 15 1 0.000072270 0.002717792 0.001656877 16 1 0.001130736 0.002044905 0.001751571 ------------------------------------------------------------------- Cartesian Forces: Max 0.003908024 RMS 0.001683455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004193669 RMS 0.000915421 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 --- -0.08103 -0.00145 0.00637 0.00838 0.00991 Eigenvalues --- 0.01110 0.01383 0.01576 0.01955 0.02356 Eigenvalues --- 0.02711 0.02915 0.03204 0.03689 0.03781 Eigenvalues --- 0.04281 0.05115 0.05728 0.05810 0.06315 Eigenvalues --- 0.07209 0.07708 0.08456 0.08525 0.09103 Eigenvalues --- 0.09893 0.14966 0.17337 0.23804 0.26715 Eigenvalues --- 0.29138 0.30998 0.31104 0.31927 0.32289 Eigenvalues --- 0.33917 0.35549 0.36778 0.36967 0.40309 Eigenvalues --- 0.41449 0.449301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10417 0.17060 0.00424 -0.00857 0.47932 R6 R7 R8 R9 R10 1 -0.00469 -0.09632 -0.01689 0.51481 -0.00082 R11 R12 R13 R14 R15 1 0.00109 0.27150 0.19171 -0.00298 -0.00225 R16 R17 R18 R19 A1 1 -0.10573 -0.00275 -0.00157 0.17625 0.01127 A2 A3 A4 A5 A6 1 0.02061 -0.03825 0.03613 0.01012 0.08485 A7 A8 A9 A10 A11 1 0.00049 0.04364 -0.01492 0.04075 -0.00302 A12 A13 A14 A15 A16 1 -0.08724 0.00311 -0.03246 0.02544 -0.06619 A17 A18 A19 A20 A21 1 -0.06007 0.00134 -0.06149 -0.04914 -0.01340 A22 A23 A24 A25 A26 1 -0.01611 0.03738 0.03218 -0.03561 -0.05146 A27 A28 A29 A30 A31 1 -0.03871 -0.04290 -0.04764 -0.03657 -0.03443 A32 A33 A34 A35 A36 1 0.04090 0.03307 -0.00053 -0.01563 -0.05504 A37 D1 D2 D3 D4 1 -0.06234 -0.13283 0.01850 0.15340 -0.08118 D5 D6 D7 D8 D9 1 0.07015 0.20504 0.02058 0.06265 -0.02539 D10 D11 D12 D13 D14 1 0.01668 -0.00082 -0.01329 0.00797 0.11166 D15 D16 D17 D18 D19 1 0.06564 -0.02181 -0.06783 -0.12745 -0.17347 D20 D21 D22 D23 D24 1 0.01364 -0.00768 0.00170 -0.01491 -0.03623 D25 D26 D27 D28 D29 1 -0.02685 -0.00046 -0.00065 -0.06891 0.05509 D30 D31 D32 D33 D34 1 -0.00599 -0.00598 -0.00617 -0.07443 0.04958 D35 D36 D37 D38 D39 1 -0.01150 0.06337 0.06318 -0.00508 0.11893 D40 D41 D42 D43 D44 1 0.05785 -0.05875 -0.05894 -0.12720 -0.00320 D45 1 -0.06428 RFO step: Lambda0=7.576705352D-07 Lambda=-4.75130282D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.02936615 RMS(Int)= 0.00057748 Iteration 2 RMS(Cart)= 0.00055827 RMS(Int)= 0.00022136 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61433 -0.00012 0.00000 -0.00498 -0.00507 2.60926 R2 2.64519 0.00010 0.00000 -0.00105 -0.00087 2.64432 R3 2.08033 0.00014 0.00000 0.00073 0.00073 2.08105 R4 2.07890 -0.00028 0.00000 -0.00317 -0.00305 2.07584 R5 3.94164 0.00084 0.00000 0.05467 0.05470 3.99634 R6 2.07920 0.00095 0.00000 0.00089 0.00102 2.08022 R7 2.60706 -0.00060 0.00000 0.00412 0.00439 2.61146 R8 2.07474 0.00090 0.00000 0.00304 0.00305 2.07779 R9 4.15295 -0.00419 0.00000 -0.10754 -0.10781 4.04514 R10 2.07782 -0.00007 0.00000 0.00146 0.00146 2.07928 R11 2.08122 -0.00001 0.00000 0.00046 0.00046 2.08168 R12 5.05330 -0.00229 0.00000 -0.11055 -0.11048 4.94282 R13 4.80589 0.00009 0.00000 0.03850 0.03845 4.84434 R14 2.07636 -0.00015 0.00000 0.00037 0.00037 2.07672 R15 2.07754 -0.00018 0.00000 -0.00116 -0.00116 2.07638 R16 2.61202 -0.00045 0.00000 0.00316 0.00298 2.61499 R17 2.07920 0.00040 0.00000 0.00090 0.00090 2.08011 R18 2.07957 0.00037 0.00000 -0.00011 -0.00011 2.07945 R19 4.53579 -0.00162 0.00000 -0.03362 -0.03363 4.50216 A1 2.10925 -0.00011 0.00000 0.00098 0.00077 2.11003 A2 2.09287 0.00012 0.00000 -0.00089 -0.00090 2.09197 A3 2.07096 -0.00009 0.00000 -0.00248 -0.00242 2.06855 A4 2.08535 0.00099 0.00000 0.00713 0.00685 2.09219 A5 1.73617 -0.00028 0.00000 -0.00118 -0.00138 1.73479 A6 2.10371 0.00056 0.00000 0.01031 0.00971 2.11342 A7 1.99851 -0.00061 0.00000 0.00616 0.00556 2.00406 A8 2.09952 -0.00037 0.00000 -0.00906 -0.00870 2.09083 A9 1.70405 0.00022 0.00000 0.03069 0.03080 1.73484 A10 2.11651 0.00041 0.00000 0.00821 0.00836 2.12487 A11 2.00234 0.00028 0.00000 -0.00176 -0.00227 2.00007 A12 1.53825 -0.00166 0.00000 -0.01639 -0.01672 1.52153 A13 2.11076 0.00092 0.00000 0.00469 0.00463 2.11539 A14 2.07262 -0.00045 0.00000 -0.00082 -0.00123 2.07139 A15 2.09520 -0.00057 0.00000 -0.00778 -0.00812 2.08708 A16 1.59949 -0.00156 0.00000 -0.02773 -0.02774 1.57176 A17 1.59474 -0.00122 0.00000 -0.01553 -0.01534 1.57939 A18 1.91168 0.00098 0.00000 0.00746 0.00716 1.91884 A19 1.40465 -0.00139 0.00000 -0.01496 -0.01445 1.39021 A20 1.35317 -0.00152 0.00000 -0.03278 -0.03270 1.32046 A21 2.32099 0.00128 0.00000 0.01724 0.01695 2.33794 A22 2.00170 0.00016 0.00000 0.01076 0.01025 2.01195 A23 2.10190 0.00036 0.00000 -0.00492 -0.00511 2.09679 A24 2.08487 0.00025 0.00000 0.01056 0.01064 2.09551 A25 1.91276 -0.00013 0.00000 0.00043 0.00014 1.91290 A26 1.60147 -0.00029 0.00000 -0.01915 -0.01928 1.58219 A27 1.61824 -0.00060 0.00000 -0.00616 -0.00579 1.61245 A28 2.34975 -0.00017 0.00000 -0.00330 -0.00355 2.34620 A29 1.38848 -0.00029 0.00000 -0.01472 -0.01467 1.37381 A30 1.36535 -0.00050 0.00000 -0.00232 -0.00223 1.36312 A31 0.76536 0.00008 0.00000 -0.00037 -0.00063 0.76473 A32 2.09467 0.00025 0.00000 -0.00135 -0.00133 2.09333 A33 2.08085 0.00016 0.00000 0.00533 0.00517 2.08603 A34 1.70529 0.00010 0.00000 -0.00246 -0.00234 1.70295 A35 2.00090 0.00008 0.00000 0.00826 0.00808 2.00899 A36 1.33445 -0.00089 0.00000 -0.02377 -0.02378 1.31067 A37 2.08586 -0.00023 0.00000 -0.00137 -0.00148 2.08438 D1 3.00907 -0.00131 0.00000 -0.05003 -0.05011 2.95896 D2 1.10782 -0.00113 0.00000 -0.04530 -0.04500 1.06282 D3 -0.61325 0.00077 0.00000 0.00723 0.00737 -0.60588 D4 0.02179 -0.00065 0.00000 -0.03162 -0.03169 -0.00990 D5 -1.87947 -0.00047 0.00000 -0.02689 -0.02657 -1.90604 D6 2.68265 0.00143 0.00000 0.02564 0.02579 2.70844 D7 -0.01758 -0.00025 0.00000 0.01321 0.01339 -0.00419 D8 -3.05618 0.00090 0.00000 0.05717 0.05739 -2.99879 D9 2.97161 -0.00088 0.00000 -0.00484 -0.00467 2.96694 D10 -0.06700 0.00027 0.00000 0.03912 0.03934 -0.02766 D11 -0.94013 0.00089 0.00000 -0.00127 -0.00102 -0.94115 D12 -3.08392 0.00078 0.00000 0.00858 0.00880 -3.07512 D13 1.19602 0.00075 0.00000 0.00192 0.00209 1.19812 D14 -2.94852 -0.00043 0.00000 -0.01663 -0.01665 -2.96517 D15 0.08876 -0.00158 0.00000 -0.06073 -0.06062 0.02814 D16 -1.02178 0.00032 0.00000 -0.00931 -0.00922 -1.03100 D17 2.01550 -0.00083 0.00000 -0.05342 -0.05320 1.96230 D18 0.59201 -0.00144 0.00000 -0.00853 -0.00849 0.58353 D19 -2.65389 -0.00259 0.00000 -0.05263 -0.05246 -2.70636 D20 3.05400 -0.00048 0.00000 -0.04416 -0.04416 3.00984 D21 -1.22641 -0.00043 0.00000 -0.03515 -0.03496 -1.26137 D22 0.90345 -0.00044 0.00000 -0.02849 -0.02826 0.87519 D23 0.93684 -0.00067 0.00000 -0.05154 -0.05145 0.88539 D24 2.93962 -0.00063 0.00000 -0.04253 -0.04225 2.89737 D25 -1.21371 -0.00064 0.00000 -0.03587 -0.03556 -1.24926 D26 0.01477 -0.00037 0.00000 0.01969 0.01982 0.03459 D27 -0.01925 -0.00038 0.00000 0.02408 0.02378 0.00453 D28 1.83127 -0.00070 0.00000 -0.00490 -0.00503 1.82623 D29 -1.81575 0.00038 0.00000 0.02439 0.02433 -1.79141 D30 0.45643 0.00026 0.00000 0.02397 0.02375 0.48019 D31 0.05788 0.00002 0.00000 0.03748 0.03795 0.09583 D32 0.02386 0.00001 0.00000 0.04188 0.04191 0.06577 D33 1.87438 -0.00031 0.00000 0.01290 0.01310 1.88747 D34 -1.77264 0.00077 0.00000 0.04219 0.04247 -1.73017 D35 0.49954 0.00065 0.00000 0.04177 0.04189 0.54143 D36 -1.80219 0.00074 0.00000 0.05219 0.05254 -1.74964 D37 -1.83621 0.00073 0.00000 0.05659 0.05650 -1.77970 D38 0.01431 0.00041 0.00000 0.02761 0.02769 0.04200 D39 2.65048 0.00149 0.00000 0.05690 0.05706 2.70754 D40 -1.36053 0.00137 0.00000 0.05648 0.05648 -1.30405 D41 1.81713 -0.00113 0.00000 0.01046 0.01067 1.82779 D42 1.78311 -0.00113 0.00000 0.01486 0.01463 1.79774 D43 -2.64956 -0.00146 0.00000 -0.01412 -0.01418 -2.66375 D44 -0.01339 -0.00037 0.00000 0.01517 0.01518 0.00179 D45 2.25879 -0.00049 0.00000 0.01475 0.01460 2.27339 Item Value Threshold Converged? Maximum Force 0.004194 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.131648 0.001800 NO RMS Displacement 0.029346 0.001200 NO Predicted change in Energy=-1.822486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097421 0.032783 0.196968 2 6 0 -0.178308 -0.061819 1.546608 3 6 0 2.484984 -0.009443 0.608281 4 6 0 1.417440 0.056188 -0.266795 5 1 0 1.599844 0.269014 -1.332115 6 1 0 3.504530 0.177084 0.241293 7 1 0 -1.204080 0.093387 1.907690 8 6 0 2.076732 1.728925 1.788774 9 1 0 2.884881 1.450872 2.479630 10 1 0 2.375674 2.377709 0.953903 11 6 0 0.760632 1.710948 2.215909 12 1 0 0.525546 1.456007 3.260600 13 1 0 0.018476 2.348719 1.712587 14 1 0 -0.713724 0.254305 -0.514169 15 1 0 2.433278 -0.589022 1.542140 16 1 0 0.463459 -0.652885 2.217832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380762 0.000000 3 C 2.423100 2.824238 0.000000 4 C 1.399312 2.418422 1.381924 0.000000 5 H 2.156658 3.399753 2.150848 1.101577 0.000000 6 H 3.410452 3.914616 1.099522 2.151445 2.472225 7 H 2.150384 1.098489 3.912573 3.406191 4.288260 8 C 3.054245 2.889742 2.140597 2.730949 3.478320 9 H 3.871881 3.541453 2.407154 3.411947 4.192555 10 H 3.355900 3.581259 2.414519 2.792451 3.205369 11 C 2.707805 2.114775 2.918493 3.055069 3.920705 12 H 3.405099 2.395198 3.608564 3.898395 4.863753 13 H 2.768916 2.424245 3.586653 3.336279 4.011996 14 H 1.101247 2.152535 3.400175 2.154601 2.453946 15 H 2.766289 2.664272 1.100308 2.172664 3.113226 16 H 2.165183 1.100802 2.662937 2.754312 3.839713 6 7 8 9 10 6 H 0.000000 7 H 4.995488 0.000000 8 C 2.615629 3.667813 0.000000 9 H 2.648897 4.346204 1.098954 0.000000 10 H 2.573885 4.352295 1.098771 1.856384 0.000000 11 C 3.712254 2.563512 1.383795 2.156299 2.155363 12 H 4.430147 2.584319 2.155674 2.485237 3.097314 13 H 4.362715 2.572786 2.150899 3.100123 2.476454 14 H 4.286066 2.476236 3.907006 4.831622 4.025974 15 H 1.851135 3.718828 2.358142 2.289979 3.025035 16 H 3.720708 1.853051 2.908566 3.218326 3.799814 11 12 13 14 15 11 C 0.000000 12 H 1.100744 0.000000 13 H 1.100400 1.857524 0.000000 14 H 3.427661 4.150754 3.143427 0.000000 15 H 2.922597 3.282483 3.806658 3.852691 0.000000 16 H 2.382440 2.353433 3.076184 3.110078 2.083465 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 -1.195507 0.795359 -0.286813 2 6 0 -0.272830 1.426203 0.523870 3 6 0 -0.503082 -1.388550 0.502176 4 6 0 -1.310231 -0.599219 -0.294808 5 1 0 -1.958201 -1.072079 -1.049798 6 1 0 -0.493147 -2.478760 0.359727 7 1 0 -0.074817 2.499052 0.395559 8 6 0 1.413382 -0.792119 -0.241861 9 1 0 1.903379 -1.367536 0.555949 10 1 0 1.233204 -1.343429 -1.175076 11 6 0 1.504246 0.588584 -0.258860 12 1 0 2.101239 1.109297 0.505403 13 1 0 1.393122 1.127584 -1.211756 14 1 0 -1.736788 1.371855 -1.053241 15 1 0 -0.162252 -1.053048 1.493110 16 1 0 -0.021606 1.025516 1.517903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3802518 3.8309922 2.4454648 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 124.8573850873 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= 9.655801 Diff= 0.532D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.617355 Diff=-0.604D+01 RMSDP= 0.736D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.118593 Diff=-0.499D+00 RMSDP= 0.389D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.022714 Diff=-0.959D-01 RMSDP= 0.717D-03. It= 5 PL= 0.665D-03 DiagD=F ESCF= 3.043171 Diff= 0.205D-01 RMSDP= 0.368D-03. It= 6 PL= 0.304D-03 DiagD=F ESCF= 3.042304 Diff=-0.868D-03 RMSDP= 0.360D-03. It= 7 PL= 0.724D-04 DiagD=F ESCF= 3.041734 Diff=-0.570D-03 RMSDP= 0.460D-04. It= 8 PL= 0.416D-04 DiagD=F ESCF= 3.041965 Diff= 0.231D-03 RMSDP= 0.334D-04. 3-point extrapolation. It= 9 PL= 0.270D-04 DiagD=F ESCF= 3.041960 Diff=-0.567D-05 RMSDP= 0.593D-04. It= 10 PL= 0.925D-04 DiagD=F ESCF= 3.041953 Diff=-0.680D-05 RMSDP= 0.443D-04. It= 11 PL= 0.363D-04 DiagD=F ESCF= 3.041965 Diff= 0.119D-04 RMSDP= 0.324D-04. It= 12 PL= 0.237D-04 DiagD=F ESCF= 3.041959 Diff=-0.527D-05 RMSDP= 0.628D-04. It= 13 PL= 0.358D-05 DiagD=F ESCF= 3.041947 Diff=-0.127D-04 RMSDP= 0.878D-05. It= 14 PL= 0.241D-05 DiagD=F ESCF= 3.041953 Diff= 0.651D-05 RMSDP= 0.663D-05. 3-point extrapolation. It= 15 PL= 0.193D-05 DiagD=F ESCF= 3.041953 Diff=-0.217D-06 RMSDP= 0.191D-04. It= 16 PL= 0.844D-05 DiagD=F ESCF= 3.041953 Diff=-0.761D-07 RMSDP= 0.749D-05. It= 17 PL= 0.222D-05 DiagD=F ESCF= 3.041953 Diff= 0.156D-06 RMSDP= 0.566D-05. It= 18 PL= 0.169D-05 DiagD=F ESCF= 3.041953 Diff=-0.158D-06 RMSDP= 0.170D-04. It= 19 PL= 0.425D-06 DiagD=F ESCF= 3.041952 Diff=-0.821D-06 RMSDP= 0.163D-06. It= 20 PL= 0.229D-06 DiagD=F ESCF= 3.041953 Diff= 0.611D-06 RMSDP= 0.122D-06. It= 21 PL= 0.163D-06 DiagD=F ESCF= 3.041953 Diff=-0.678D-10 RMSDP= 0.214D-06. It= 22 PL= 0.482D-07 DiagD=F ESCF= 3.041953 Diff=-0.162D-09 RMSDP= 0.292D-07. Energy= 0.111791893949 NIter= 23. Dipole moment= 0.208122 -0.010501 0.054878 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001794230 0.000056095 -0.000603324 2 6 -0.001571377 -0.000043255 0.000124613 3 6 -0.000878210 -0.000172757 -0.001980095 4 6 0.001325511 -0.001923511 0.001621001 5 1 -0.000350097 0.001158614 0.000202863 6 1 -0.000506091 0.000723062 0.000620050 7 1 -0.000383243 -0.000067169 0.000357931 8 6 -0.002462604 0.000760973 0.000783318 9 1 0.000356097 -0.000367522 0.000246105 10 1 0.000054414 -0.000512041 -0.000745197 11 6 0.003474615 0.002028865 0.000135584 12 1 -0.000190380 -0.001160675 -0.000737185 13 1 -0.000439102 -0.001348721 -0.000185122 14 1 -0.000045103 0.000222063 -0.000108026 15 1 -0.000370596 -0.000280872 -0.000233584 16 1 0.000191936 0.000926849 0.000501066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474615 RMS 0.001039730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002235834 RMS 0.000457391 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 --- -0.08064 -0.00233 0.00769 0.00946 0.01050 Eigenvalues --- 0.01187 0.01461 0.01566 0.02050 0.02431 Eigenvalues --- 0.02723 0.02902 0.03210 0.03744 0.03768 Eigenvalues --- 0.04569 0.05276 0.05785 0.05851 0.06340 Eigenvalues --- 0.07136 0.07696 0.08402 0.08482 0.09180 Eigenvalues --- 0.09854 0.14978 0.17284 0.23776 0.26760 Eigenvalues --- 0.29118 0.30998 0.31104 0.31868 0.32285 Eigenvalues --- 0.33946 0.35516 0.36749 0.36939 0.40322 Eigenvalues --- 0.41442 0.449541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10332 0.17089 0.00427 -0.00821 0.48148 R6 R7 R8 R9 R10 1 -0.00188 -0.09586 -0.01554 0.50648 -0.00075 R11 R12 R13 R14 R15 1 0.00113 0.26165 0.19365 -0.00321 -0.00255 R16 R17 R18 R19 A1 1 -0.10501 -0.00246 -0.00141 0.16786 0.01235 A2 A3 A4 A5 A6 1 0.01962 -0.03937 0.03243 0.01123 0.08145 A7 A8 A9 A10 A11 1 -0.00624 0.04305 -0.01217 0.04279 -0.00305 A12 A13 A14 A15 A16 1 -0.09004 0.00279 -0.03269 0.02376 -0.07020 A17 A18 A19 A20 A21 1 -0.06084 0.00175 -0.06192 -0.05194 -0.01349 A22 A23 A24 A25 A26 1 -0.01795 0.03643 0.03222 -0.03569 -0.05425 A27 A28 A29 A30 A31 1 -0.03771 -0.04329 -0.04891 -0.03631 -0.03524 A32 A33 A34 A35 A36 1 0.03907 0.03298 -0.00040 -0.01610 -0.05638 A37 D1 D2 D3 D4 1 -0.06317 -0.13815 0.01419 0.15519 -0.08422 D5 D6 D7 D8 D9 1 0.06812 0.20912 0.02279 0.06887 -0.02480 D10 D11 D12 D13 D14 1 0.02128 -0.00229 -0.01305 0.00707 0.10952 D15 D16 D17 D18 D19 1 0.05834 -0.02205 -0.07323 -0.12872 -0.17990 D20 D21 D22 D23 D24 1 0.00670 -0.01226 -0.00318 -0.02140 -0.04035 D25 D26 D27 D28 D29 1 -0.03128 0.00238 0.00099 -0.07033 0.05708 D30 D31 D32 D33 D34 1 -0.00522 0.00046 -0.00093 -0.07225 0.05515 D35 D36 D37 D38 D39 1 -0.00715 0.07146 0.07006 -0.00125 0.12615 D40 D41 D42 D43 D44 1 0.06385 -0.05690 -0.05829 -0.12961 -0.00220 D45 1 -0.06451 RFO step: Lambda0=1.562967435D-05 Lambda=-2.33070100D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.008 Iteration 1 RMS(Cart)= 0.02381826 RMS(Int)= 0.00042889 Iteration 2 RMS(Cart)= 0.00050340 RMS(Int)= 0.00020682 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00020682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60926 0.00066 0.00000 -0.00006 0.00006 2.60932 R2 2.64432 -0.00067 0.00000 0.00070 0.00080 2.64512 R3 2.08105 0.00015 0.00000 0.00005 0.00005 2.08110 R4 2.07584 0.00017 0.00000 -0.00024 -0.00014 2.07570 R5 3.99634 -0.00014 0.00000 0.01718 0.01689 4.01323 R6 2.08022 0.00004 0.00000 -0.00008 0.00023 2.08044 R7 2.61146 -0.00224 0.00000 0.00137 0.00135 2.61281 R8 2.07779 -0.00032 0.00000 0.00093 0.00103 2.07883 R9 4.04514 0.00046 0.00000 -0.01831 -0.01856 4.02659 R10 2.07928 -0.00003 0.00000 0.00003 0.00003 2.07931 R11 2.08168 -0.00003 0.00000 -0.00030 -0.00030 2.08138 R12 4.94282 -0.00056 0.00000 -0.00934 -0.00919 4.93363 R13 4.84434 0.00031 0.00000 0.00928 0.00945 4.85379 R14 2.07672 0.00051 0.00000 -0.00030 -0.00030 2.07642 R15 2.07638 0.00028 0.00000 -0.00038 -0.00038 2.07599 R16 2.61499 -0.00220 0.00000 0.00244 0.00234 2.61734 R17 2.08011 -0.00039 0.00000 -0.00060 -0.00060 2.07951 R18 2.07945 -0.00040 0.00000 -0.00014 -0.00014 2.07931 R19 4.50216 -0.00041 0.00000 0.00965 0.00949 4.51165 A1 2.11003 0.00031 0.00000 0.00145 0.00166 2.11169 A2 2.09197 -0.00017 0.00000 -0.00074 -0.00084 2.09113 A3 2.06855 -0.00017 0.00000 -0.00039 -0.00053 2.06801 A4 2.09219 0.00046 0.00000 -0.00185 -0.00206 2.09014 A5 1.73479 -0.00070 0.00000 0.00491 0.00452 1.73931 A6 2.11342 0.00007 0.00000 0.00062 0.00091 2.11433 A7 2.00406 -0.00026 0.00000 0.00190 0.00190 2.00597 A8 2.09083 0.00041 0.00000 -0.00064 -0.00074 2.09009 A9 1.73484 -0.00038 0.00000 -0.00283 -0.00315 1.73169 A10 2.12487 -0.00023 0.00000 -0.00022 -0.00020 2.12466 A11 2.00007 -0.00006 0.00000 0.00195 0.00210 2.00217 A12 1.52153 0.00053 0.00000 -0.00385 -0.00387 1.51765 A13 2.11539 0.00027 0.00000 -0.00267 -0.00261 2.11278 A14 2.07139 -0.00053 0.00000 0.00312 0.00306 2.07445 A15 2.08708 0.00019 0.00000 -0.00034 -0.00037 2.08671 A16 1.57176 0.00000 0.00000 -0.00914 -0.00901 1.56275 A17 1.57939 -0.00048 0.00000 0.00255 0.00262 1.58202 A18 1.91884 0.00025 0.00000 0.00797 0.00765 1.92649 A19 1.39021 -0.00006 0.00000 -0.02437 -0.02409 1.36611 A20 1.32046 -0.00040 0.00000 0.01589 0.01611 1.33657 A21 2.33794 0.00030 0.00000 0.01107 0.01024 2.34818 A22 2.01195 0.00006 0.00000 0.00018 0.00010 2.01205 A23 2.09679 -0.00017 0.00000 0.00062 0.00075 2.09754 A24 2.09551 0.00020 0.00000 -0.00157 -0.00157 2.09393 A25 1.91290 0.00024 0.00000 -0.00754 -0.00782 1.90508 A26 1.58219 -0.00046 0.00000 0.00403 0.00406 1.58625 A27 1.61245 -0.00045 0.00000 -0.00243 -0.00231 1.61014 A28 2.34620 0.00023 0.00000 -0.00940 -0.01024 2.33596 A29 1.37381 -0.00040 0.00000 0.02034 0.02060 1.39441 A30 1.36312 -0.00047 0.00000 -0.01634 -0.01612 1.34700 A31 0.76473 -0.00003 0.00000 -0.00119 -0.00112 0.76361 A32 2.09333 0.00019 0.00000 0.00073 0.00082 2.09415 A33 2.08603 0.00015 0.00000 -0.00002 -0.00001 2.08602 A34 1.70295 0.00036 0.00000 0.01139 0.01135 1.71430 A35 2.00899 -0.00007 0.00000 0.00235 0.00228 2.01127 A36 1.31067 -0.00058 0.00000 -0.01234 -0.01216 1.29851 A37 2.08438 -0.00043 0.00000 -0.00731 -0.00753 2.07685 D1 2.95896 -0.00020 0.00000 0.00150 0.00109 2.96005 D2 1.06282 -0.00014 0.00000 0.00338 0.00303 1.06585 D3 -0.60588 0.00047 0.00000 0.00376 0.00361 -0.60227 D4 -0.00990 0.00003 0.00000 -0.00067 -0.00085 -0.01076 D5 -1.90604 0.00008 0.00000 0.00121 0.00108 -1.90496 D6 2.70844 0.00070 0.00000 0.00159 0.00166 2.71011 D7 -0.00419 0.00020 0.00000 -0.01950 -0.01949 -0.02368 D8 -2.99879 0.00073 0.00000 -0.02036 -0.02015 -3.01894 D9 2.96694 -0.00003 0.00000 -0.01739 -0.01761 2.94933 D10 -0.02766 0.00051 0.00000 -0.01825 -0.01826 -0.04592 D11 -0.94115 0.00044 0.00000 0.04291 0.04289 -0.89826 D12 -3.07512 0.00036 0.00000 0.04219 0.04214 -3.03298 D13 1.19812 0.00047 0.00000 0.03971 0.03973 1.23784 D14 -2.96517 0.00063 0.00000 -0.00041 -0.00005 -2.96522 D15 0.02814 0.00003 0.00000 0.00074 0.00089 0.02903 D16 -1.03100 -0.00004 0.00000 0.00241 0.00276 -1.02824 D17 1.96230 -0.00064 0.00000 0.00357 0.00370 1.96600 D18 0.58353 0.00031 0.00000 -0.00399 -0.00387 0.57966 D19 -2.70636 -0.00029 0.00000 -0.00284 -0.00292 -2.70928 D20 3.00984 0.00002 0.00000 0.04216 0.04219 3.05203 D21 -1.26137 0.00007 0.00000 0.04226 0.04222 -1.21915 D22 0.87519 0.00014 0.00000 0.04357 0.04353 0.91872 D23 0.88539 0.00018 0.00000 0.04314 0.04315 0.92854 D24 2.89737 0.00024 0.00000 0.04324 0.04318 2.94054 D25 -1.24926 0.00031 0.00000 0.04456 0.04449 -1.20477 D26 0.03459 0.00017 0.00000 -0.05156 -0.05146 -0.01687 D27 0.00453 0.00009 0.00000 -0.07738 -0.07708 -0.07255 D28 1.82623 -0.00015 0.00000 -0.05120 -0.05120 1.77503 D29 -1.79141 0.00049 0.00000 -0.04338 -0.04327 -1.83468 D30 0.48019 0.00032 0.00000 -0.04334 -0.04352 0.43667 D31 0.09583 0.00004 0.00000 -0.07533 -0.07546 0.02038 D32 0.06577 -0.00004 0.00000 -0.10115 -0.10108 -0.03530 D33 1.88747 -0.00028 0.00000 -0.07497 -0.07520 1.81227 D34 -1.73017 0.00036 0.00000 -0.06715 -0.06727 -1.79744 D35 0.54143 0.00019 0.00000 -0.06711 -0.06752 0.47391 D36 -1.74964 0.00008 0.00000 -0.04573 -0.04563 -1.79527 D37 -1.77970 0.00000 0.00000 -0.07154 -0.07125 -1.85095 D38 0.04200 -0.00024 0.00000 -0.04536 -0.04537 -0.00337 D39 2.70754 0.00040 0.00000 -0.03755 -0.03744 2.67010 D40 -1.30405 0.00023 0.00000 -0.03751 -0.03769 -1.34173 D41 1.82779 -0.00017 0.00000 -0.04376 -0.04377 1.78403 D42 1.79774 -0.00025 0.00000 -0.06957 -0.06939 1.72835 D43 -2.66375 -0.00049 0.00000 -0.04339 -0.04351 -2.70726 D44 0.00179 0.00015 0.00000 -0.03557 -0.03558 -0.03379 D45 2.27339 -0.00001 0.00000 -0.03553 -0.03583 2.23756 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.101180 0.001800 NO RMS Displacement 0.023809 0.001200 NO Predicted change in Energy=-1.226840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102185 0.039696 0.190056 2 6 0 -0.185431 -0.059993 1.536877 3 6 0 2.485393 -0.010895 0.620566 4 6 0 1.425694 0.050194 -0.265438 5 1 0 1.619441 0.248143 -1.331457 6 1 0 3.509524 0.165534 0.259761 7 1 0 -1.212905 0.104728 1.888554 8 6 0 2.069711 1.733954 1.770750 9 1 0 2.901191 1.478650 2.442173 10 1 0 2.334692 2.374119 0.918210 11 6 0 0.765383 1.705691 2.235778 12 1 0 0.559560 1.423888 3.279408 13 1 0 0.008245 2.351357 1.766129 14 1 0 -0.701501 0.273698 -0.525579 15 1 0 2.420399 -0.575917 1.562500 16 1 0 0.445203 -0.660074 2.210848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380793 0.000000 3 C 2.422309 2.824064 0.000000 4 C 1.399736 2.419959 1.382641 0.000000 5 H 2.158823 3.402918 2.151131 1.101416 0.000000 6 H 3.410374 3.915939 1.100069 2.152088 2.472086 7 H 2.149090 1.098414 3.911339 3.406591 4.290830 8 C 3.039780 2.891125 2.130778 2.719534 3.469015 9 H 3.870020 3.565700 2.389537 3.398343 4.171009 10 H 3.311167 3.557903 2.408235 2.761870 3.176847 11 C 2.720358 2.123711 2.917879 3.071280 3.947027 12 H 3.416032 2.406933 3.582859 3.899122 4.875018 13 H 2.799395 2.429955 3.609546 3.381092 4.076089 14 H 1.101273 2.152070 3.398667 2.154667 2.457003 15 H 2.763458 2.656536 1.100325 2.173203 3.113775 16 H 2.165858 1.100923 2.666985 2.756417 3.840783 6 7 8 9 10 6 H 0.000000 7 H 4.995798 0.000000 8 C 2.610764 3.666581 0.000000 9 H 2.618638 4.372635 1.098794 0.000000 10 H 2.586818 4.321707 1.098568 1.856138 0.000000 11 C 3.715782 2.568515 1.385035 2.157736 2.155345 12 H 4.404998 2.610802 2.157023 2.487408 3.103110 13 H 4.393851 2.559988 2.151941 3.096416 2.476256 14 H 4.284996 2.473485 3.883953 4.820670 3.964186 15 H 1.852855 3.710861 2.345603 2.286095 3.020789 16 H 3.725377 1.854216 2.926445 3.264894 3.800975 11 12 13 14 15 11 C 0.000000 12 H 1.100428 0.000000 13 H 1.100324 1.858537 0.000000 14 H 3.439106 4.170269 3.173695 0.000000 15 H 2.897950 3.226409 3.798538 3.850738 0.000000 16 H 2.387464 2.344738 3.075293 3.110449 2.080586 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 -1.174506 0.820551 -0.294129 2 6 0 -0.242110 1.437417 0.516243 3 6 0 -0.530907 -1.371835 0.510113 4 6 0 -1.327322 -0.570801 -0.287236 5 1 0 -1.996107 -1.035801 -1.028599 6 1 0 -0.550802 -2.463940 0.379493 7 1 0 -0.017349 2.503293 0.375165 8 6 0 1.379995 -0.826735 -0.258997 9 1 0 1.857520 -1.444556 0.514059 10 1 0 1.160980 -1.343350 -1.203450 11 6 0 1.531854 0.549849 -0.242323 12 1 0 2.129476 1.027700 0.548529 13 1 0 1.463267 1.114312 -1.184337 14 1 0 -1.695287 1.402354 -1.070721 15 1 0 -0.167491 -1.032434 1.491668 16 1 0 -0.006239 1.041750 1.516166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3804506 3.8301971 2.4449022 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 124.8508864786 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= 8.822444 Diff= 0.449D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.440505 Diff=-0.538D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.078797 Diff=-0.362D+00 RMSDP= 0.249D-02. It= 4 PL= 0.141D-02 DiagD=F ESCF= 3.032100 Diff=-0.467D-01 RMSDP= 0.280D-03. It= 5 PL= 0.564D-03 DiagD=F ESCF= 3.044171 Diff= 0.121D-01 RMSDP= 0.153D-03. It= 6 PL= 0.237D-03 DiagD=F ESCF= 3.044031 Diff=-0.141D-03 RMSDP= 0.174D-03. It= 7 PL= 0.654D-04 DiagD=F ESCF= 3.043909 Diff=-0.122D-03 RMSDP= 0.470D-04. It= 8 PL= 0.369D-04 DiagD=F ESCF= 3.043943 Diff= 0.335D-04 RMSDP= 0.354D-04. 3-point extrapolation. It= 9 PL= 0.223D-04 DiagD=F ESCF= 3.043936 Diff=-0.620D-05 RMSDP= 0.693D-04. It= 10 PL= 0.736D-04 DiagD=F ESCF= 3.043931 Diff=-0.568D-05 RMSDP= 0.446D-04. It= 11 PL= 0.274D-04 DiagD=F ESCF= 3.043941 Diff= 0.104D-04 RMSDP= 0.335D-04. It= 12 PL= 0.173D-04 DiagD=F ESCF= 3.043936 Diff=-0.555D-05 RMSDP= 0.725D-04. It= 13 PL= 0.289D-05 DiagD=F ESCF= 3.043919 Diff=-0.163D-04 RMSDP= 0.765D-05. 4-point extrapolation. It= 14 PL= 0.215D-05 DiagD=F ESCF= 3.043929 Diff= 0.930D-05 RMSDP= 0.583D-05. It= 15 PL= 0.348D-05 DiagD=F ESCF= 3.043929 Diff= 0.122D-06 RMSDP= 0.261D-04. It= 16 PL= 0.153D-05 DiagD=F ESCF= 3.043926 Diff=-0.245D-05 RMSDP= 0.338D-05. It= 17 PL= 0.953D-06 DiagD=F ESCF= 3.043928 Diff= 0.201D-05 RMSDP= 0.253D-05. 3-point extrapolation. It= 18 PL= 0.747D-06 DiagD=F ESCF= 3.043928 Diff=-0.317D-07 RMSDP= 0.602D-05. It= 19 PL= 0.294D-05 DiagD=F ESCF= 3.043928 Diff=-0.170D-07 RMSDP= 0.299D-05. It= 20 PL= 0.889D-06 DiagD=F ESCF= 3.043928 Diff= 0.332D-07 RMSDP= 0.225D-05. It= 21 PL= 0.693D-06 DiagD=F ESCF= 3.043928 Diff=-0.251D-07 RMSDP= 0.638D-05. It= 22 PL= 0.259D-06 DiagD=F ESCF= 3.043928 Diff=-0.117D-06 RMSDP= 0.151D-06. It= 23 PL= 0.158D-06 DiagD=F ESCF= 3.043928 Diff= 0.836D-07 RMSDP= 0.117D-06. It= 24 PL= 0.979D-07 DiagD=F ESCF= 3.043928 Diff=-0.754D-10 RMSDP= 0.216D-06. It= 25 PL= 0.265D-07 DiagD=F ESCF= 3.043928 Diff=-0.149D-09 RMSDP= 0.359D-07. Energy= 0.111864493692 NIter= 26. Dipole moment= 0.206660 -0.022759 0.055167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002052183 -0.000144667 -0.000435823 2 6 -0.001469436 0.000618663 -0.000177014 3 6 -0.001224464 -0.000610958 -0.002619253 4 6 0.001161536 -0.001972653 0.002408649 5 1 -0.000525910 0.001365660 0.000231666 6 1 -0.000832340 0.000587431 0.000783933 7 1 -0.000328559 -0.000122930 0.000567634 8 6 -0.003480878 0.001659255 0.001869302 9 1 0.000441847 -0.000400550 0.000527248 10 1 0.000107621 0.000261792 -0.000484944 11 6 0.004902449 0.001129710 -0.001316618 12 1 -0.000168620 -0.000783339 -0.000729836 13 1 -0.000556018 -0.001928432 -0.000364935 14 1 -0.000042502 0.000055287 -0.000174104 15 1 -0.000115619 -0.000868171 -0.000455055 16 1 0.000078710 0.001153902 0.000369150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004902449 RMS 0.001332601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003640872 RMS 0.000635506 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 10 11 12 13 Eigenvalues --- -0.08059 0.00065 0.00727 0.01005 0.01065 Eigenvalues --- 0.01177 0.01441 0.01600 0.02018 0.02369 Eigenvalues --- 0.02732 0.02941 0.03201 0.03722 0.03793 Eigenvalues --- 0.04728 0.05365 0.05792 0.05939 0.06408 Eigenvalues --- 0.07140 0.07738 0.08401 0.08492 0.09237 Eigenvalues --- 0.09843 0.15003 0.17303 0.23771 0.26784 Eigenvalues --- 0.29120 0.30998 0.31105 0.31876 0.32292 Eigenvalues --- 0.33961 0.35563 0.36755 0.36961 0.40334 Eigenvalues --- 0.41459 0.450551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10494 0.17067 0.00427 -0.00821 0.48450 R6 R7 R8 R9 R10 1 -0.00135 -0.09435 -0.01550 0.50294 -0.00072 R11 R12 R13 R14 R15 1 0.00111 0.25904 0.19533 -0.00321 -0.00255 R16 R17 R18 R19 A1 1 -0.10461 -0.00245 -0.00141 0.16973 0.01117 A2 A3 A4 A5 A6 1 0.02032 -0.03883 0.03161 0.01088 0.08161 A7 A8 A9 A10 A11 1 -0.00568 0.04286 -0.01088 0.04341 -0.00428 A12 A13 A14 A15 A16 1 -0.09104 0.00426 -0.03324 0.02282 -0.07042 A17 A18 A19 A20 A21 1 -0.06149 0.00241 -0.06283 -0.05215 -0.01236 A22 A23 A24 A25 A26 1 -0.01806 0.03565 0.03334 -0.03606 -0.05479 A27 A28 A29 A30 A31 1 -0.03682 -0.04427 -0.04797 -0.03642 -0.03518 A32 A33 A34 A35 A36 1 0.03963 0.03177 0.00023 -0.01623 -0.05653 A37 D1 D2 D3 D4 1 -0.06376 -0.13959 0.01354 0.15501 -0.08549 D5 D6 D7 D8 D9 1 0.06763 0.20910 0.02186 0.06846 -0.02595 D10 D11 D12 D13 D14 1 0.02065 0.00068 -0.01069 0.00967 0.10885 D15 D16 D17 D18 D19 1 0.05728 -0.02174 -0.07331 -0.12885 -0.18042 D20 D21 D22 D23 D24 1 0.00872 -0.00973 -0.00012 -0.02051 -0.03896 D25 D26 D27 D28 D29 1 -0.02934 0.00184 -0.00054 -0.07169 0.05630 D30 D31 D32 D33 D34 1 -0.00702 -0.00090 -0.00327 -0.07443 0.05357 D35 D36 D37 D38 D39 1 -0.00976 0.07112 0.06875 -0.00241 0.12559 D40 D41 D42 D43 D44 1 0.06226 -0.05706 -0.05944 -0.13059 -0.00260 D45 1 -0.06592 RFO step: Lambda0=2.206823014D-05 Lambda=-6.60270712D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02075413 RMS(Int)= 0.00035248 Iteration 2 RMS(Cart)= 0.00032145 RMS(Int)= 0.00011101 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60932 0.00003 0.00000 0.00432 0.00436 2.61369 R2 2.64512 -0.00132 0.00000 -0.00662 -0.00659 2.63853 R3 2.08110 0.00016 0.00000 0.00090 0.00090 2.08201 R4 2.07570 0.00009 0.00000 0.00005 0.00010 2.07580 R5 4.01323 -0.00035 0.00000 -0.01576 -0.01576 3.99747 R6 2.08044 -0.00005 0.00000 -0.00129 -0.00134 2.07910 R7 2.61281 -0.00260 0.00000 -0.01003 -0.01005 2.60277 R8 2.07883 -0.00061 0.00000 -0.00340 -0.00334 2.07548 R9 4.02659 0.00129 0.00000 -0.01640 -0.01640 4.01018 R10 2.07931 0.00006 0.00000 0.00176 0.00176 2.08107 R11 2.08138 -0.00007 0.00000 0.00057 0.00057 2.08194 R12 4.93363 -0.00046 0.00000 -0.06522 -0.06524 4.86838 R13 4.85379 0.00028 0.00000 0.00404 0.00402 4.85781 R14 2.07642 0.00075 0.00000 0.00433 0.00433 2.08075 R15 2.07599 0.00055 0.00000 0.00272 0.00272 2.07872 R16 2.61734 -0.00364 0.00000 -0.01347 -0.01350 2.60384 R17 2.07951 -0.00046 0.00000 -0.00008 -0.00008 2.07943 R18 2.07931 -0.00059 0.00000 -0.00160 -0.00160 2.07771 R19 4.51165 -0.00062 0.00000 -0.05002 -0.05000 4.46165 A1 2.11169 0.00011 0.00000 0.00735 0.00724 2.11893 A2 2.09113 -0.00005 0.00000 -0.00502 -0.00497 2.08616 A3 2.06801 -0.00010 0.00000 -0.00264 -0.00258 2.06543 A4 2.09014 0.00055 0.00000 0.00574 0.00591 2.09604 A5 1.73931 -0.00075 0.00000 -0.00414 -0.00432 1.73499 A6 2.11433 -0.00009 0.00000 -0.00147 -0.00165 2.11267 A7 2.00597 -0.00024 0.00000 0.00047 0.00041 2.00637 A8 2.09009 0.00061 0.00000 0.00987 0.00974 2.09983 A9 1.73169 -0.00055 0.00000 -0.00519 -0.00521 1.72648 A10 2.12466 -0.00032 0.00000 -0.00667 -0.00682 2.11784 A11 2.00217 -0.00023 0.00000 -0.00345 -0.00318 1.99899 A12 1.51765 0.00113 0.00000 0.03446 0.03453 1.55219 A13 2.11278 0.00048 0.00000 -0.00037 -0.00073 2.11205 A14 2.07445 -0.00083 0.00000 -0.01046 -0.01055 2.06391 A15 2.08671 0.00029 0.00000 0.00625 0.00614 2.09285 A16 1.56275 0.00029 0.00000 0.00555 0.00555 1.56830 A17 1.58202 -0.00012 0.00000 0.00636 0.00633 1.58835 A18 1.92649 -0.00026 0.00000 -0.01578 -0.01580 1.91069 A19 1.36611 0.00021 0.00000 -0.00221 -0.00234 1.36378 A20 1.33657 -0.00004 0.00000 0.00580 0.00598 1.34256 A21 2.34818 -0.00026 0.00000 -0.00700 -0.00714 2.34104 A22 2.01205 0.00005 0.00000 0.00291 0.00288 2.01493 A23 2.09754 -0.00017 0.00000 -0.00352 -0.00344 2.09410 A24 2.09393 0.00017 0.00000 0.00287 0.00280 2.09674 A25 1.90508 0.00078 0.00000 0.02342 0.02337 1.92846 A26 1.58625 -0.00054 0.00000 -0.01140 -0.01132 1.57493 A27 1.61014 -0.00080 0.00000 -0.03728 -0.03731 1.57283 A28 2.33596 0.00076 0.00000 0.02130 0.02118 2.35715 A29 1.39441 -0.00054 0.00000 -0.00380 -0.00371 1.39070 A30 1.34700 -0.00071 0.00000 -0.04103 -0.04087 1.30614 A31 0.76361 -0.00004 0.00000 0.00277 0.00269 0.76630 A32 2.09415 0.00003 0.00000 -0.00245 -0.00251 2.09164 A33 2.08602 0.00020 0.00000 0.01428 0.01437 2.10039 A34 1.71430 0.00072 0.00000 0.02569 0.02567 1.73997 A35 2.01127 -0.00002 0.00000 -0.00178 -0.00209 2.00917 A36 1.29851 -0.00058 0.00000 -0.02075 -0.02076 1.27775 A37 2.07685 -0.00076 0.00000 -0.03438 -0.03452 2.04233 D1 2.96005 -0.00018 0.00000 -0.02251 -0.02250 2.93755 D2 1.06585 -0.00028 0.00000 -0.03505 -0.03503 1.03081 D3 -0.60227 0.00040 0.00000 -0.00932 -0.00932 -0.61159 D4 -0.01076 0.00013 0.00000 -0.02012 -0.02010 -0.03086 D5 -1.90496 0.00003 0.00000 -0.03267 -0.03263 -1.93759 D6 2.71011 0.00071 0.00000 -0.00694 -0.00692 2.70319 D7 -0.02368 0.00046 0.00000 0.03421 0.03437 0.01069 D8 -3.01894 0.00099 0.00000 0.06973 0.06966 -2.94928 D9 2.94933 0.00016 0.00000 0.03161 0.03175 2.98109 D10 -0.04592 0.00069 0.00000 0.06713 0.06704 0.02112 D11 -0.89826 0.00029 0.00000 0.02263 0.02260 -0.87566 D12 -3.03298 0.00029 0.00000 0.02451 0.02465 -3.00834 D13 1.23784 0.00037 0.00000 0.02820 0.02782 1.26566 D14 -2.96522 0.00075 0.00000 0.00618 0.00624 -2.95898 D15 0.02903 0.00012 0.00000 -0.03098 -0.03101 -0.00199 D16 -1.02824 -0.00032 0.00000 -0.02895 -0.02887 -1.05712 D17 1.96600 -0.00094 0.00000 -0.06610 -0.06613 1.89987 D18 0.57966 0.00062 0.00000 0.00759 0.00762 0.58729 D19 -2.70928 0.00000 0.00000 -0.02956 -0.02963 -2.73891 D20 3.05203 -0.00002 0.00000 0.01162 0.01152 3.06356 D21 -1.21915 0.00004 0.00000 0.01456 0.01448 -1.20467 D22 0.91872 0.00010 0.00000 0.01660 0.01640 0.93512 D23 0.92854 0.00016 0.00000 0.01314 0.01302 0.94157 D24 2.94054 0.00021 0.00000 0.01607 0.01598 2.95652 D25 -1.20477 0.00028 0.00000 0.01812 0.01790 -1.18688 D26 -0.01687 0.00017 0.00000 -0.01277 -0.01269 -0.02956 D27 -0.07255 0.00023 0.00000 -0.02207 -0.02207 -0.09461 D28 1.77503 0.00004 0.00000 -0.01256 -0.01249 1.76254 D29 -1.83468 0.00055 0.00000 0.01109 0.01119 -1.82349 D30 0.43667 0.00030 0.00000 -0.00292 -0.00270 0.43397 D31 0.02038 0.00000 0.00000 -0.02101 -0.02112 -0.00074 D32 -0.03530 0.00005 0.00000 -0.03030 -0.03049 -0.06580 D33 1.81227 -0.00014 0.00000 -0.02079 -0.02092 1.79135 D34 -1.79744 0.00037 0.00000 0.00285 0.00276 -1.79468 D35 0.47391 0.00012 0.00000 -0.01115 -0.01112 0.46279 D36 -1.79527 0.00007 0.00000 -0.00739 -0.00743 -1.80270 D37 -1.85095 0.00012 0.00000 -0.01668 -0.01680 -1.86775 D38 -0.00337 -0.00007 0.00000 -0.00717 -0.00723 -0.01060 D39 2.67010 0.00044 0.00000 0.01647 0.01645 2.68655 D40 -1.34173 0.00019 0.00000 0.00247 0.00257 -1.33917 D41 1.78403 -0.00007 0.00000 -0.01396 -0.01400 1.77002 D42 1.72835 -0.00002 0.00000 -0.02326 -0.02338 1.70497 D43 -2.70726 -0.00021 0.00000 -0.01375 -0.01381 -2.72107 D44 -0.03379 0.00030 0.00000 0.00990 0.00987 -0.02391 D45 2.23756 0.00006 0.00000 -0.00411 -0.00401 2.23355 Item Value Threshold Converged? Maximum Force 0.003641 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.113775 0.001800 NO RMS Displacement 0.020760 0.001200 NO Predicted change in Energy=-3.347519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105543 0.031385 0.193472 2 6 0 -0.195700 -0.052655 1.540752 3 6 0 2.479610 -0.014401 0.629156 4 6 0 1.427094 0.056499 -0.256398 5 1 0 1.613770 0.308350 -1.312571 6 1 0 3.505586 0.177209 0.287220 7 1 0 -1.223532 0.120989 1.887213 8 6 0 2.077326 1.736148 1.759220 9 1 0 2.911173 1.488600 2.434357 10 1 0 2.337215 2.373292 0.901010 11 6 0 0.780475 1.695593 2.223028 12 1 0 0.580618 1.405822 3.265593 13 1 0 0.003105 2.315514 1.753733 14 1 0 -0.697429 0.244380 -0.530216 15 1 0 2.409313 -0.604310 1.556426 16 1 0 0.432618 -0.639640 2.227142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383103 0.000000 3 C 2.414148 2.826616 0.000000 4 C 1.396249 2.423866 1.377325 0.000000 5 H 2.149331 3.397935 2.150384 1.101716 0.000000 6 H 3.404459 3.914550 1.098299 2.151794 2.481027 7 H 2.154815 1.098465 3.913349 3.409552 4.280655 8 C 3.040676 2.900723 2.122098 2.703098 3.418975 9 H 3.875126 3.581433 2.388307 3.390217 4.137114 10 H 3.311419 3.565129 2.407334 2.745076 3.112442 11 C 2.710022 2.115370 2.889908 3.041760 3.888353 12 H 3.398926 2.388493 3.545985 3.865439 4.819900 13 H 2.768059 2.386023 3.581376 3.342383 4.003145 14 H 1.101751 2.151481 3.391857 2.150320 2.440864 15 H 2.751201 2.662830 1.101256 2.165122 3.113998 16 H 2.166348 1.100212 2.671078 2.764337 3.850113 6 7 8 9 10 6 H 0.000000 7 H 4.992764 0.000000 8 C 2.576238 3.677062 0.000000 9 H 2.585202 4.389250 1.101087 0.000000 10 H 2.562148 4.327168 1.100009 1.860984 0.000000 11 C 3.671386 2.570641 1.377891 2.151135 2.151848 12 H 4.351510 2.608771 2.149049 2.475742 3.100466 13 H 4.357795 2.517617 2.153622 3.099016 2.485668 14 H 4.282295 2.477089 3.894375 4.833093 3.973631 15 H 1.850263 3.719280 2.372569 2.324414 3.049735 16 H 3.724738 1.853899 2.927180 3.273466 3.803140 11 12 13 14 15 11 C 0.000000 12 H 1.100387 0.000000 13 H 1.099474 1.856551 0.000000 14 H 3.445371 4.170194 3.161767 0.000000 15 H 2.896036 3.210297 3.788686 3.837473 0.000000 16 H 2.361003 2.298739 3.023497 3.108299 2.087685 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 -1.256120 0.690574 -0.288284 2 6 0 -0.387005 1.417817 0.504639 3 6 0 -0.380848 -1.408745 0.520956 4 6 0 -1.248853 -0.705652 -0.284805 5 1 0 -1.825618 -1.232117 -1.061950 6 1 0 -0.261803 -2.493165 0.393980 7 1 0 -0.273977 2.499387 0.349537 8 6 0 1.454107 -0.687757 -0.264164 9 1 0 2.002156 -1.250247 0.507613 10 1 0 1.283351 -1.224968 -1.208762 11 6 0 1.453507 0.689957 -0.242038 12 1 0 1.993191 1.225049 0.553745 13 1 0 1.305081 1.260306 -1.170217 14 1 0 -1.854163 1.208570 -1.055018 15 1 0 -0.082936 -1.028809 1.510735 16 1 0 -0.094011 1.058830 1.502512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3841692 3.8691642 2.4615296 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 125.1444318661 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= 9.068992 Diff= 0.473D+01 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 3.491901 Diff=-0.558D+01 RMSDP= 0.637D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.088535 Diff=-0.403D+00 RMSDP= 0.301D-02. It= 4 PL= 0.147D-02 DiagD=F ESCF= 3.026390 Diff=-0.621D-01 RMSDP= 0.466D-03. It= 5 PL= 0.626D-03 DiagD=F ESCF= 3.041075 Diff= 0.147D-01 RMSDP= 0.241D-03. It= 6 PL= 0.283D-03 DiagD=F ESCF= 3.040706 Diff=-0.369D-03 RMSDP= 0.240D-03. It= 7 PL= 0.710D-04 DiagD=F ESCF= 3.040457 Diff=-0.249D-03 RMSDP= 0.418D-04. It= 8 PL= 0.387D-04 DiagD=F ESCF= 3.040548 Diff= 0.911D-04 RMSDP= 0.308D-04. 3-point extrapolation. It= 9 PL= 0.228D-04 DiagD=F ESCF= 3.040543 Diff=-0.477D-05 RMSDP= 0.559D-04. It= 10 PL= 0.747D-04 DiagD=F ESCF= 3.040538 Diff=-0.539D-05 RMSDP= 0.402D-04. It= 11 PL= 0.294D-04 DiagD=F ESCF= 3.040548 Diff= 0.955D-05 RMSDP= 0.298D-04. It= 12 PL= 0.180D-04 DiagD=F ESCF= 3.040543 Diff=-0.442D-05 RMSDP= 0.590D-04. It= 13 PL= 0.309D-05 DiagD=F ESCF= 3.040532 Diff=-0.111D-04 RMSDP= 0.785D-05. 4-point extrapolation. It= 14 PL= 0.220D-05 DiagD=F ESCF= 3.040538 Diff= 0.582D-05 RMSDP= 0.595D-05. It= 15 PL= 0.408D-05 DiagD=F ESCF= 3.040538 Diff=-0.402D-06 RMSDP= 0.248D-04. It= 16 PL= 0.162D-05 DiagD=F ESCF= 3.040535 Diff=-0.202D-05 RMSDP= 0.391D-05. It= 17 PL= 0.121D-05 DiagD=F ESCF= 3.040538 Diff= 0.211D-05 RMSDP= 0.293D-05. 3-point extrapolation. It= 18 PL= 0.837D-06 DiagD=F ESCF= 3.040538 Diff=-0.427D-07 RMSDP= 0.752D-05. It= 19 PL= 0.332D-05 DiagD=F ESCF= 3.040538 Diff=-0.191D-07 RMSDP= 0.339D-05. It= 20 PL= 0.969D-06 DiagD=F ESCF= 3.040538 Diff= 0.381D-07 RMSDP= 0.256D-05. It= 21 PL= 0.684D-06 DiagD=F ESCF= 3.040538 Diff=-0.324D-07 RMSDP= 0.743D-05. It= 22 PL= 0.247D-06 DiagD=F ESCF= 3.040537 Diff=-0.158D-06 RMSDP= 0.129D-06. It= 23 PL= 0.163D-06 DiagD=F ESCF= 3.040538 Diff= 0.115D-06 RMSDP= 0.976D-07. Energy= 0.111739883843 NIter= 24. Dipole moment= 0.213500 0.000267 0.051049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004059319 -0.000419777 0.001873427 2 6 0.000855579 -0.001005351 -0.002841118 3 6 0.004127162 -0.000954752 0.002233123 4 6 -0.001335399 0.000013125 -0.002467048 5 1 0.000284161 -0.000410439 -0.000282682 6 1 0.000363896 0.000179830 -0.000374142 7 1 -0.000229969 -0.000395343 -0.000091970 8 6 0.004241305 0.000441059 -0.000903217 9 1 -0.000117849 0.000195137 -0.000556609 10 1 0.000230584 -0.000049654 0.000376647 11 6 -0.004048156 0.001478778 0.002639572 12 1 -0.000195805 0.000134645 0.000333421 13 1 0.000034470 0.000433319 -0.000278681 14 1 -0.000127698 0.000580886 0.000016908 15 1 0.000015139 0.000061047 -0.000151319 16 1 -0.000038101 -0.000282511 0.000473688 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241305 RMS 0.001498976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005149083 RMS 0.000805494 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 10 11 12 13 14 Eigenvalues --- -0.08022 -0.00139 0.00784 0.00981 0.01045 Eigenvalues --- 0.01153 0.01352 0.01546 0.02050 0.02403 Eigenvalues --- 0.02731 0.02920 0.03197 0.03721 0.03800 Eigenvalues --- 0.04717 0.05353 0.05859 0.05988 0.06376 Eigenvalues --- 0.07062 0.07695 0.08361 0.08516 0.09243 Eigenvalues --- 0.09852 0.15035 0.17374 0.23781 0.27016 Eigenvalues --- 0.29151 0.30998 0.31105 0.31886 0.32291 Eigenvalues --- 0.33972 0.35585 0.36718 0.36996 0.40394 Eigenvalues --- 0.41471 0.455051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10428 0.17013 0.00442 -0.00819 0.48385 R6 R7 R8 R9 R10 1 -0.00060 -0.09498 -0.01489 0.49528 -0.00038 R11 R12 R13 R14 R15 1 0.00118 0.24139 0.19805 -0.00266 -0.00234 R16 R17 R18 R19 A1 1 -0.10636 -0.00236 -0.00162 0.15641 0.01302 A2 A3 A4 A5 A6 1 0.01903 -0.03962 0.03114 0.01182 0.08090 A7 A8 A9 A10 A11 1 -0.00630 0.04311 -0.01132 0.04379 -0.00483 A12 A13 A14 A15 A16 1 -0.08652 0.00386 -0.03541 0.02237 -0.07110 A17 A18 A19 A20 A21 1 -0.06113 -0.00016 -0.06513 -0.04991 -0.01487 A22 A23 A24 A25 A26 1 -0.01657 0.03419 0.03410 -0.03284 -0.05835 A27 A28 A29 A30 A31 1 -0.04272 -0.04116 -0.04741 -0.04523 -0.03503 A32 A33 A34 A35 A36 1 0.03901 0.03358 0.00699 -0.01818 -0.06353 A37 D1 D2 D3 D4 1 -0.07145 -0.14650 0.00560 0.15424 -0.09127 D5 D6 D7 D8 D9 1 0.06083 0.20948 0.02964 0.08474 -0.01939 D10 D11 D12 D13 D14 1 0.03571 0.00853 -0.00035 0.01831 0.10980 D15 D16 D17 D18 D19 1 0.04782 -0.02689 -0.08888 -0.12789 -0.18987 D20 D21 D22 D23 D24 1 0.01216 -0.00605 0.00470 -0.01649 -0.03470 D25 D26 D27 D28 D29 1 -0.02395 -0.00232 -0.00925 -0.07803 0.05703 D30 D31 D32 D33 D34 1 -0.00993 -0.00854 -0.01547 -0.08425 0.05082 D35 D36 D37 D38 D39 1 -0.01614 0.07027 0.06335 -0.00543 0.12963 D40 D41 D42 D43 D44 1 0.06267 -0.06241 -0.06934 -0.13811 -0.00305 D45 1 -0.07001 RFO step: Lambda0=1.393794187D-05 Lambda=-1.41417511D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.045 Iteration 1 RMS(Cart)= 0.02240296 RMS(Int)= 0.00040439 Iteration 2 RMS(Cart)= 0.00042719 RMS(Int)= 0.00021098 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00021098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61369 -0.00145 0.00000 -0.00700 -0.00684 2.60685 R2 2.63853 0.00291 0.00000 0.00093 0.00115 2.63968 R3 2.08201 0.00019 0.00000 0.00052 0.00052 2.08253 R4 2.07580 -0.00003 0.00000 0.00149 0.00165 2.07745 R5 3.99747 0.00147 0.00000 0.01414 0.01382 4.01129 R6 2.07910 0.00042 0.00000 0.00011 0.00043 2.07953 R7 2.60277 0.00427 0.00000 0.01493 0.01500 2.61776 R8 2.07548 0.00020 0.00000 -0.00008 0.00004 2.07553 R9 4.01018 0.00065 0.00000 -0.02560 -0.02583 3.98436 R10 2.08107 -0.00016 0.00000 -0.00013 -0.00013 2.08094 R11 2.08194 0.00023 0.00000 -0.00043 -0.00043 2.08152 R12 4.86838 0.00050 0.00000 -0.03737 -0.03727 4.83111 R13 4.85781 0.00041 0.00000 0.01562 0.01573 4.87354 R14 2.08075 -0.00047 0.00000 -0.00060 -0.00060 2.08015 R15 2.07872 -0.00027 0.00000 -0.00060 -0.00060 2.07811 R16 2.60384 0.00515 0.00000 0.01270 0.01248 2.61631 R17 2.07943 0.00032 0.00000 -0.00082 -0.00082 2.07861 R18 2.07771 0.00034 0.00000 -0.00047 -0.00047 2.07723 R19 4.46165 0.00023 0.00000 -0.01647 -0.01663 4.44502 A1 2.11893 -0.00027 0.00000 -0.00090 -0.00078 2.11815 A2 2.08616 0.00005 0.00000 0.00105 0.00100 2.08716 A3 2.06543 0.00019 0.00000 -0.00002 -0.00011 2.06532 A4 2.09604 -0.00023 0.00000 -0.00359 -0.00373 2.09232 A5 1.73499 0.00101 0.00000 0.01190 0.01150 1.74649 A6 2.11267 0.00067 0.00000 0.00450 0.00473 2.11740 A7 2.00637 -0.00038 0.00000 -0.00012 -0.00013 2.00624 A8 2.09983 0.00008 0.00000 -0.00155 -0.00156 2.09827 A9 1.72648 -0.00007 0.00000 0.00055 0.00022 1.72670 A10 2.11784 -0.00031 0.00000 -0.00454 -0.00461 2.11324 A11 1.99899 0.00031 0.00000 0.00350 0.00361 2.00260 A12 1.55219 -0.00002 0.00000 0.01492 0.01498 1.56717 A13 2.11205 0.00025 0.00000 -0.00207 -0.00211 2.10994 A14 2.06391 0.00011 0.00000 0.00377 0.00364 2.06754 A15 2.09285 -0.00036 0.00000 -0.00540 -0.00550 2.08735 A16 1.56830 -0.00034 0.00000 -0.00734 -0.00717 1.56112 A17 1.58835 0.00035 0.00000 0.01953 0.01969 1.60804 A18 1.91069 -0.00008 0.00000 -0.00570 -0.00620 1.90450 A19 1.36378 -0.00021 0.00000 -0.02079 -0.02066 1.34311 A20 1.34256 0.00013 0.00000 0.02845 0.02872 1.37128 A21 2.34104 -0.00009 0.00000 -0.00034 -0.00123 2.33981 A22 2.01493 -0.00026 0.00000 0.00353 0.00347 2.01840 A23 2.09410 0.00050 0.00000 -0.00269 -0.00263 2.09147 A24 2.09674 -0.00023 0.00000 -0.00303 -0.00300 2.09374 A25 1.92846 -0.00035 0.00000 0.00177 0.00139 1.92985 A26 1.57493 0.00029 0.00000 0.00341 0.00344 1.57837 A27 1.57283 0.00007 0.00000 -0.01674 -0.01653 1.55630 A28 2.35715 -0.00033 0.00000 -0.00231 -0.00328 2.35387 A29 1.39070 0.00011 0.00000 0.02113 0.02134 1.41204 A30 1.30614 0.00020 0.00000 -0.02851 -0.02824 1.27790 A31 0.76630 -0.00008 0.00000 -0.00037 -0.00031 0.76599 A32 2.09164 0.00007 0.00000 -0.00101 -0.00088 2.09076 A33 2.10039 -0.00007 0.00000 0.00052 0.00046 2.10085 A34 1.73997 -0.00024 0.00000 0.02168 0.02169 1.76166 A35 2.00917 0.00000 0.00000 0.00571 0.00562 2.01479 A36 1.27775 0.00018 0.00000 -0.01644 -0.01623 1.26152 A37 2.04233 0.00012 0.00000 -0.02031 -0.02054 2.02179 D1 2.93755 -0.00008 0.00000 -0.00774 -0.00808 2.92947 D2 1.03081 -0.00002 0.00000 -0.01575 -0.01598 1.01483 D3 -0.61159 0.00002 0.00000 -0.00553 -0.00564 -0.61722 D4 -0.03086 0.00010 0.00000 -0.00862 -0.00881 -0.03966 D5 -1.93759 0.00017 0.00000 -0.01663 -0.01671 -1.95430 D6 2.70319 0.00020 0.00000 -0.00641 -0.00636 2.69683 D7 0.01069 -0.00011 0.00000 -0.00264 -0.00270 0.00799 D8 -2.94928 -0.00006 0.00000 0.02104 0.02119 -2.92809 D9 2.98109 -0.00031 0.00000 -0.00166 -0.00187 2.97921 D10 0.02112 -0.00026 0.00000 0.02201 0.02201 0.04313 D11 -0.87566 -0.00037 0.00000 0.04720 0.04732 -0.82834 D12 -3.00834 -0.00049 0.00000 0.04637 0.04641 -2.96192 D13 1.26566 -0.00050 0.00000 0.04074 0.04087 1.30653 D14 -2.95898 0.00034 0.00000 0.00030 0.00055 -2.95843 D15 -0.00199 0.00034 0.00000 -0.02281 -0.02266 -0.02465 D16 -1.05712 0.00017 0.00000 -0.01010 -0.00989 -1.06701 D17 1.89987 0.00017 0.00000 -0.03321 -0.03311 1.86677 D18 0.58729 0.00004 0.00000 0.00705 0.00708 0.59436 D19 -2.73891 0.00004 0.00000 -0.01606 -0.01614 -2.75505 D20 3.06356 -0.00030 0.00000 0.03648 0.03649 3.10005 D21 -1.20467 -0.00057 0.00000 0.03998 0.03988 -1.16479 D22 0.93512 -0.00069 0.00000 0.04368 0.04356 0.97867 D23 0.94157 0.00002 0.00000 0.03847 0.03849 0.98006 D24 2.95652 -0.00025 0.00000 0.04197 0.04189 2.99841 D25 -1.18688 -0.00037 0.00000 0.04568 0.04556 -1.14132 D26 -0.02956 -0.00046 0.00000 -0.05538 -0.05525 -0.08481 D27 -0.09461 -0.00026 0.00000 -0.08249 -0.08225 -0.17686 D28 1.76254 -0.00029 0.00000 -0.05041 -0.05043 1.71211 D29 -1.82349 -0.00027 0.00000 -0.03562 -0.03550 -1.85899 D30 0.43397 -0.00037 0.00000 -0.04331 -0.04350 0.39047 D31 -0.00074 -0.00007 0.00000 -0.07809 -0.07809 -0.07883 D32 -0.06580 0.00013 0.00000 -0.10520 -0.10508 -0.17088 D33 1.79135 0.00010 0.00000 -0.07312 -0.07326 1.71809 D34 -1.79468 0.00012 0.00000 -0.05834 -0.05833 -1.85301 D35 0.46279 0.00002 0.00000 -0.06602 -0.06634 0.39645 D36 -1.80270 -0.00022 0.00000 -0.04114 -0.04101 -1.84371 D37 -1.86775 -0.00002 0.00000 -0.06824 -0.06801 -1.93576 D38 -0.01060 -0.00005 0.00000 -0.03616 -0.03619 -0.04679 D39 2.68655 -0.00003 0.00000 -0.02138 -0.02126 2.66529 D40 -1.33917 -0.00013 0.00000 -0.02907 -0.02926 -1.36843 D41 1.77002 -0.00019 0.00000 -0.03617 -0.03618 1.73385 D42 1.70497 0.00001 0.00000 -0.06328 -0.06318 1.64179 D43 -2.72107 -0.00002 0.00000 -0.03120 -0.03135 -2.75242 D44 -0.02391 0.00000 0.00000 -0.01642 -0.01642 -0.04033 D45 2.23355 -0.00010 0.00000 -0.02410 -0.02443 2.20912 Item Value Threshold Converged? Maximum Force 0.005149 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.080577 0.001800 NO RMS Displacement 0.022386 0.001200 NO Predicted change in Energy=-1.262444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103230 0.028537 0.186373 2 6 0 -0.206470 -0.047374 1.528498 3 6 0 2.478580 -0.015366 0.647683 4 6 0 1.428764 0.049341 -0.253786 5 1 0 1.629056 0.314400 -1.303981 6 1 0 3.507367 0.173576 0.312701 7 1 0 -1.236797 0.137842 1.864156 8 6 0 2.081389 1.744013 1.739612 9 1 0 2.933397 1.515043 2.397903 10 1 0 2.307555 2.382023 0.872945 11 6 0 0.791023 1.686766 2.238110 12 1 0 0.620245 1.369885 3.277492 13 1 0 -0.003342 2.304945 1.796373 14 1 0 -0.694095 0.237865 -0.545009 15 1 0 2.396521 -0.604321 1.574512 16 1 0 0.410362 -0.634400 2.225554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379484 0.000000 3 C 2.420129 2.826014 0.000000 4 C 1.396858 2.420719 1.385261 0.000000 5 H 2.151980 3.394550 2.153933 1.101491 0.000000 6 H 3.409566 3.914021 1.098323 2.157992 2.482245 7 H 2.150017 1.099338 3.912455 3.405690 4.275672 8 C 3.044425 2.913406 2.108431 2.696566 3.392913 9 H 3.887211 3.613278 2.369025 3.382848 4.104485 10 H 3.296866 3.556970 2.414014 2.735544 3.078056 11 C 2.726244 2.122683 2.876554 3.049168 3.890000 12 H 3.409037 2.398137 3.505457 3.855836 4.808497 13 H 2.790249 2.376220 3.586540 3.367764 4.029787 14 H 1.102028 2.149086 3.398898 2.151019 2.445184 15 H 2.754382 2.662305 1.101188 2.169448 3.117495 16 H 2.166119 1.100440 2.674025 2.766184 3.852668 6 7 8 9 10 6 H 0.000000 7 H 4.991530 0.000000 8 C 2.556513 3.688584 0.000000 9 H 2.545003 4.424035 1.100768 0.000000 10 H 2.575007 4.310600 1.099691 1.862479 0.000000 11 C 3.657249 2.578965 1.384494 2.155177 2.155673 12 H 4.307739 2.638949 2.154064 2.478997 3.106974 13 H 4.366817 2.494462 2.159624 3.100036 2.489760 14 H 4.288599 2.471559 3.897601 4.842584 3.951950 15 H 1.852369 3.719636 2.375129 2.336218 3.068935 16 H 3.728709 1.854750 2.947086 3.318963 3.811522 11 12 13 14 15 11 C 0.000000 12 H 1.099952 0.000000 13 H 1.099225 1.859278 0.000000 14 H 3.471404 4.197675 3.198755 0.000000 15 H 2.875250 3.154804 3.777883 3.841036 0.000000 16 H 2.352205 2.273275 2.999183 3.107522 2.090356 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 1.314376 -0.588078 -0.289821 2 6 0 0.506463 -1.388134 0.491308 3 6 0 0.254137 1.426301 0.531883 4 6 0 1.190465 0.803213 -0.276819 5 1 0 1.707336 1.383578 -1.057399 6 1 0 0.045064 2.497773 0.411262 7 1 0 0.481301 -2.473830 0.320504 8 6 0 -1.496873 0.580405 -0.282922 9 1 0 -2.094160 1.120249 0.467750 10 1 0 -1.352288 1.101433 -1.240495 11 6 0 -1.402883 -0.799703 -0.225582 12 1 0 -1.889059 -1.346947 0.595425 13 1 0 -1.221708 -1.382852 -1.139588 14 1 0 1.958453 -1.048678 -1.056293 15 1 0 -0.010031 1.013352 1.517938 16 1 0 0.180985 -1.068104 1.492613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3833762 3.8633857 2.4580082 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 125.0751979862 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= 100.919394 Diff= 0.966D+02 RMSDP= 0.243D+00. It= 2 PL= 0.474D-01 DiagD=T ESCF= 19.959158 Diff=-0.810D+02 RMSDP= 0.456D-01. It= 3 PL= 0.248D-01 DiagD=F ESCF= 6.010423 Diff=-0.139D+02 RMSDP= 0.417D-01. It= 4 PL= 0.694D-02 DiagD=F ESCF= -0.799386 Diff=-0.681D+01 RMSDP= 0.689D-02. It= 5 PL= 0.512D-02 DiagD=F ESCF= 3.114566 Diff= 0.391D+01 RMSDP= 0.322D-02. It= 6 PL= 0.171D-02 DiagD=F ESCF= 3.055796 Diff=-0.588D-01 RMSDP= 0.167D-02. It= 7 PL= 0.561D-03 DiagD=F ESCF= 3.043497 Diff=-0.123D-01 RMSDP= 0.539D-03. It= 8 PL= 0.256D-03 DiagD=F ESCF= 3.045532 Diff= 0.203D-02 RMSDP= 0.367D-03. It= 9 PL= 0.172D-03 DiagD=F ESCF= 3.044903 Diff=-0.629D-03 RMSDP= 0.682D-03. It= 10 PL= 0.689D-04 DiagD=F ESCF= 3.043443 Diff=-0.146D-02 RMSDP= 0.124D-03. 4-point extrapolation. It= 11 PL= 0.388D-04 DiagD=F ESCF= 3.044183 Diff= 0.740D-03 RMSDP= 0.662D-04. It= 12 PL= 0.205D-04 DiagD=F ESCF= 3.044273 Diff= 0.899D-04 RMSDP= 0.882D-04. It= 13 PL= 0.123D-04 DiagD=F ESCF= 3.044135 Diff=-0.138D-03 RMSDP= 0.290D-04. It= 14 PL= 0.755D-05 DiagD=F ESCF= 3.044141 Diff= 0.545D-05 RMSDP= 0.196D-04. 3-point extrapolation. It= 15 PL= 0.620D-05 DiagD=F ESCF= 3.044139 Diff=-0.183D-05 RMSDP= 0.440D-04. It= 16 PL= 0.268D-04 DiagD=F ESCF= 3.044137 Diff=-0.130D-05 RMSDP= 0.213D-04. It= 17 PL= 0.944D-05 DiagD=F ESCF= 3.044140 Diff= 0.253D-05 RMSDP= 0.182D-04. It= 18 PL= 0.625D-05 DiagD=F ESCF= 3.044138 Diff=-0.154D-05 RMSDP= 0.418D-04. It= 19 PL= 0.379D-05 DiagD=F ESCF= 3.044133 Diff=-0.515D-05 RMSDP= 0.472D-05. 4-point extrapolation. It= 20 PL= 0.277D-05 DiagD=F ESCF= 3.044137 Diff= 0.329D-05 RMSDP= 0.183D-05. It= 21 PL= 0.454D-06 DiagD=F ESCF= 3.044137 Diff= 0.215D-06 RMSDP= 0.172D-05. It= 22 PL= 0.445D-06 DiagD=F ESCF= 3.044137 Diff=-0.241D-06 RMSDP= 0.892D-06. It= 23 PL= 0.245D-06 DiagD=F ESCF= 3.044137 Diff=-0.242D-08 RMSDP= 0.642D-06. 3-point extrapolation. It= 24 PL= 0.209D-06 DiagD=F ESCF= 3.044137 Diff=-0.199D-08 RMSDP= 0.144D-05. It= 25 PL= 0.893D-06 DiagD=F ESCF= 3.044137 Diff=-0.141D-08 RMSDP= 0.704D-06. It= 26 PL= 0.323D-06 DiagD=F ESCF= 3.044137 Diff= 0.273D-08 RMSDP= 0.598D-06. It= 27 PL= 0.203D-06 DiagD=F ESCF= 3.044137 Diff=-0.166D-08 RMSDP= 0.131D-05. It= 28 PL= 0.125D-06 DiagD=F ESCF= 3.044137 Diff=-0.512D-08 RMSDP= 0.166D-06. 4-point extrapolation. It= 29 PL= 0.757D-07 DiagD=F ESCF= 3.044137 Diff= 0.313D-08 RMSDP= 0.700D-07. Energy= 0.111872147698 NIter= 30. Dipole moment= -0.220676 -0.009205 0.045906 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081221 0.000046619 -0.003328509 2 6 -0.000319161 -0.000489496 0.002958273 3 6 -0.002164815 0.000863281 -0.001738403 4 6 0.002639847 0.001144758 0.002689275 5 1 0.000055976 -0.001438856 -0.000379096 6 1 0.000134557 -0.000186975 -0.000580267 7 1 0.000203805 -0.000587891 0.000151324 8 6 -0.001721721 -0.001858697 0.000684995 9 1 -0.000029136 0.000640765 -0.000165814 10 1 0.000262329 0.000215199 0.000562207 11 6 0.000518423 0.000248549 -0.000908752 12 1 -0.000019997 0.000808639 0.000358574 13 1 0.000425344 0.000790545 0.000038706 14 1 0.000021035 0.000643959 -0.000016790 15 1 0.000155192 -0.000150512 -0.000421906 16 1 -0.000242900 -0.000689888 0.000096183 ------------------------------------------------------------------- Cartesian Forces: Max 0.003328509 RMS 0.001107288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002897837 RMS 0.000505616 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 --- -0.08047 -0.00201 0.00905 0.00981 0.01049 Eigenvalues --- 0.01180 0.01406 0.01596 0.02066 0.02445 Eigenvalues --- 0.02732 0.02940 0.03211 0.03718 0.03816 Eigenvalues --- 0.04715 0.05348 0.05862 0.05962 0.06361 Eigenvalues --- 0.07019 0.07674 0.08345 0.08514 0.09240 Eigenvalues --- 0.09836 0.15035 0.17373 0.23770 0.27253 Eigenvalues --- 0.29140 0.30998 0.31104 0.31870 0.32290 Eigenvalues --- 0.33971 0.35598 0.36683 0.37022 0.40416 Eigenvalues --- 0.41491 0.455591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10665 0.17003 0.00435 -0.00813 0.48168 R6 R7 R8 R9 R10 1 0.00086 -0.09277 -0.01444 0.50005 -0.00050 R11 R12 R13 R14 R15 1 0.00114 0.24997 0.19442 -0.00285 -0.00238 R16 R17 R18 R19 A1 1 -0.10548 -0.00231 -0.00157 0.16027 0.01168 A2 A3 A4 A5 A6 1 0.01968 -0.03894 0.03034 0.01073 0.08041 A7 A8 A9 A10 A11 1 -0.00635 0.04297 -0.01073 0.04601 -0.00489 A12 A13 A14 A15 A16 1 -0.09155 0.00540 -0.03607 0.02126 -0.06957 A17 A18 A19 A20 A21 1 -0.06529 0.00168 -0.06104 -0.05472 -0.01510 A22 A23 A24 A25 A26 1 -0.01612 0.03356 0.03535 -0.03429 -0.05957 A27 A28 A29 A30 A31 1 -0.03651 -0.04187 -0.05051 -0.03808 -0.03466 A32 A33 A34 A35 A36 1 0.03965 0.03106 0.00249 -0.01944 -0.05958 A37 D1 D2 D3 D4 1 -0.06660 -0.14355 0.01075 0.15557 -0.08808 D5 D6 D7 D8 D9 1 0.06622 0.21104 0.02819 0.07784 -0.02106 D10 D11 D12 D13 D14 1 0.02859 0.00021 -0.00810 0.01065 0.11004 D15 D16 D17 D18 D19 1 0.05315 -0.02228 -0.07917 -0.12779 -0.18469 D20 D21 D22 D23 D24 1 0.00634 -0.01282 -0.00227 -0.02277 -0.04193 D25 D26 D27 D28 D29 1 -0.03138 0.00898 0.00643 -0.06887 0.06263 D30 D31 D32 D33 D34 1 -0.00362 0.00675 0.00420 -0.07110 0.06041 D35 D36 D37 D38 D39 1 -0.00585 0.07878 0.07624 0.00093 0.13244 D40 D41 D42 D43 D44 1 0.06619 -0.05429 -0.05684 -0.13214 -0.00064 D45 1 -0.06689 RFO step: Lambda0=1.059626659D-06 Lambda=-2.00979602D-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)= 0.02374517 RMS(Int)= 0.00041739 Iteration 2 RMS(Cart)= 0.00045631 RMS(Int)= 0.00020868 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60685 0.00287 0.00000 -0.00969 -0.00951 2.59733 R2 2.63968 0.00021 0.00000 -0.00161 -0.00140 2.63828 R3 2.08253 0.00012 0.00000 0.00014 0.00014 2.08267 R4 2.07745 -0.00021 0.00000 0.00068 0.00082 2.07827 R5 4.01129 -0.00004 0.00000 -0.01407 -0.01436 3.99693 R6 2.07953 -0.00011 0.00000 0.00041 0.00066 2.08019 R7 2.61776 -0.00290 0.00000 0.01466 0.01470 2.63246 R8 2.07553 -0.00014 0.00000 -0.00108 -0.00091 2.07462 R9 3.98436 -0.00016 0.00000 0.00834 0.00805 3.99240 R10 2.08094 -0.00029 0.00000 -0.00052 -0.00052 2.08042 R11 2.08152 0.00003 0.00000 -0.00051 -0.00051 2.08100 R12 4.83111 0.00054 0.00000 0.00155 0.00164 4.83275 R13 4.87354 0.00020 0.00000 -0.01299 -0.01288 4.86066 R14 2.08015 -0.00025 0.00000 -0.00093 -0.00093 2.07922 R15 2.07811 -0.00026 0.00000 -0.00061 -0.00061 2.07751 R16 2.61631 -0.00106 0.00000 0.01069 0.01048 2.62680 R17 2.07861 0.00011 0.00000 -0.00031 -0.00031 2.07830 R18 2.07723 0.00012 0.00000 -0.00063 -0.00063 2.07660 R19 4.44502 0.00070 0.00000 -0.01422 -0.01430 4.43072 A1 2.11815 -0.00052 0.00000 -0.00181 -0.00171 2.11644 A2 2.08716 0.00034 0.00000 0.00133 0.00128 2.08843 A3 2.06532 0.00017 0.00000 0.00078 0.00071 2.06602 A4 2.09232 0.00018 0.00000 -0.00079 -0.00090 2.09142 A5 1.74649 -0.00050 0.00000 0.00272 0.00231 1.74880 A6 2.11740 0.00003 0.00000 0.00143 0.00168 2.11909 A7 2.00624 -0.00025 0.00000 -0.00118 -0.00123 2.00501 A8 2.09827 -0.00029 0.00000 -0.00251 -0.00238 2.09589 A9 1.72670 0.00015 0.00000 0.00766 0.00735 1.73405 A10 2.11324 0.00018 0.00000 -0.00164 -0.00167 2.11157 A11 2.00260 -0.00005 0.00000 0.00344 0.00341 2.00601 A12 1.56717 -0.00019 0.00000 -0.00293 -0.00294 1.56423 A13 2.10994 0.00055 0.00000 0.00029 0.00025 2.11019 A14 2.06754 -0.00025 0.00000 0.00319 0.00316 2.07070 A15 2.08735 -0.00023 0.00000 -0.00451 -0.00449 2.08286 A16 1.56112 0.00006 0.00000 0.00399 0.00407 1.56519 A17 1.60804 -0.00033 0.00000 -0.01349 -0.01333 1.59470 A18 1.90450 0.00057 0.00000 0.00329 0.00291 1.90741 A19 1.34311 0.00004 0.00000 0.02233 0.02259 1.36571 A20 1.37128 -0.00023 0.00000 -0.02878 -0.02847 1.34280 A21 2.33981 0.00045 0.00000 0.00291 0.00186 2.34167 A22 2.01840 -0.00017 0.00000 0.00477 0.00468 2.02307 A23 2.09147 -0.00010 0.00000 -0.00248 -0.00239 2.08907 A24 2.09374 0.00012 0.00000 0.00055 0.00059 2.09433 A25 1.92985 -0.00018 0.00000 -0.00311 -0.00344 1.92640 A26 1.57837 0.00012 0.00000 -0.00820 -0.00818 1.57019 A27 1.55630 0.00046 0.00000 0.01477 0.01493 1.57123 A28 2.35387 -0.00028 0.00000 0.00237 0.00142 2.35529 A29 1.41204 0.00010 0.00000 -0.02426 -0.02410 1.38794 A30 1.27790 0.00052 0.00000 0.02783 0.02811 1.30601 A31 0.76599 -0.00019 0.00000 0.00224 0.00230 0.76829 A32 2.09076 0.00025 0.00000 -0.00120 -0.00111 2.08965 A33 2.10085 -0.00041 0.00000 -0.00305 -0.00304 2.09781 A34 1.76166 0.00002 0.00000 -0.02317 -0.02326 1.73840 A35 2.01479 0.00000 0.00000 0.00321 0.00316 2.01795 A36 1.26152 0.00015 0.00000 0.00600 0.00621 1.26773 A37 2.02179 0.00035 0.00000 0.02264 0.02244 2.04423 D1 2.92947 0.00010 0.00000 0.00865 0.00832 2.93778 D2 1.01483 0.00011 0.00000 0.00758 0.00734 1.02217 D3 -0.61722 -0.00008 0.00000 0.00683 0.00675 -0.61048 D4 -0.03966 0.00016 0.00000 0.00653 0.00638 -0.03329 D5 -1.95430 0.00017 0.00000 0.00546 0.00540 -1.94890 D6 2.69683 -0.00002 0.00000 0.00471 0.00480 2.70164 D7 0.00799 -0.00021 0.00000 0.00652 0.00657 0.01456 D8 -2.92809 -0.00060 0.00000 0.01277 0.01298 -2.91511 D9 2.97921 -0.00025 0.00000 0.00867 0.00854 2.98776 D10 0.04313 -0.00064 0.00000 0.01493 0.01495 0.05809 D11 -0.82834 0.00027 0.00000 -0.04741 -0.04731 -0.87565 D12 -2.96192 -0.00002 0.00000 -0.04166 -0.04165 -3.00358 D13 1.30653 -0.00002 0.00000 -0.04499 -0.04487 1.26166 D14 -2.95843 -0.00022 0.00000 0.00854 0.00882 -2.94961 D15 -0.02465 0.00017 0.00000 0.00312 0.00326 -0.02139 D16 -1.06701 0.00033 0.00000 0.00886 0.00916 -1.05785 D17 1.86677 0.00072 0.00000 0.00344 0.00360 1.87036 D18 0.59436 0.00023 0.00000 0.00978 0.00985 0.60421 D19 -2.75505 0.00063 0.00000 0.00436 0.00429 -2.75076 D20 3.10005 0.00032 0.00000 -0.04894 -0.04895 3.05109 D21 -1.16479 0.00015 0.00000 -0.04412 -0.04423 -1.20902 D22 0.97867 0.00030 0.00000 -0.04853 -0.04861 0.93006 D23 0.98006 0.00015 0.00000 -0.04745 -0.04739 0.93267 D24 2.99841 -0.00001 0.00000 -0.04262 -0.04267 2.95574 D25 -1.14132 0.00013 0.00000 -0.04703 -0.04705 -1.18836 D26 -0.08481 0.00028 0.00000 0.05158 0.05158 -0.03323 D27 -0.17686 0.00022 0.00000 0.07879 0.07888 -0.09798 D28 1.71211 0.00044 0.00000 0.03851 0.03840 1.75051 D29 -1.85899 0.00004 0.00000 0.03654 0.03657 -1.82242 D30 0.39047 0.00024 0.00000 0.04420 0.04394 0.43441 D31 -0.07883 0.00018 0.00000 0.08073 0.08076 0.00193 D32 -0.17088 0.00012 0.00000 0.10794 0.10807 -0.06281 D33 1.71809 0.00033 0.00000 0.06766 0.06759 1.78568 D34 -1.85301 -0.00007 0.00000 0.06569 0.06575 -1.78725 D35 0.39645 0.00013 0.00000 0.07335 0.07313 0.46958 D36 -1.84371 -0.00011 0.00000 0.04564 0.04574 -1.79797 D37 -1.93576 -0.00017 0.00000 0.07285 0.07305 -1.86272 D38 -0.04679 0.00004 0.00000 0.03257 0.03257 -0.01422 D39 2.66529 -0.00036 0.00000 0.03060 0.03073 2.69603 D40 -1.36843 -0.00016 0.00000 0.03826 0.03811 -1.33032 D41 1.73385 0.00032 0.00000 0.03711 0.03708 1.77092 D42 1.64179 0.00026 0.00000 0.06432 0.06438 1.70617 D43 -2.75242 0.00048 0.00000 0.02404 0.02390 -2.72852 D44 -0.04033 0.00007 0.00000 0.02207 0.02207 -0.01827 D45 2.20912 0.00027 0.00000 0.02973 0.02944 2.23857 Item Value Threshold Converged? Maximum Force 0.002898 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.085948 0.001800 NO RMS Displacement 0.023715 0.001200 NO Predicted change in Energy=-1.044837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096914 0.022927 0.193285 2 6 0 -0.196182 -0.048387 1.534225 3 6 0 2.482225 -0.011148 0.636715 4 6 0 1.417354 0.050406 -0.259288 5 1 0 1.610157 0.323424 -1.308561 6 1 0 3.504454 0.191445 0.291374 7 1 0 -1.226198 0.123984 1.878972 8 6 0 2.088686 1.735480 1.758264 9 1 0 2.916408 1.479125 2.436322 10 1 0 2.348893 2.375169 0.902866 11 6 0 0.779636 1.696689 2.224197 12 1 0 0.579235 1.397124 3.263252 13 1 0 0.005898 2.317069 1.750891 14 1 0 -0.709357 0.221516 -0.531363 15 1 0 2.413657 -0.609576 1.558231 16 1 0 0.435006 -0.622474 2.229756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374449 0.000000 3 C 2.426417 2.825027 0.000000 4 C 1.396116 2.414528 1.393039 0.000000 5 H 2.153078 3.388589 2.157901 1.101220 0.000000 6 H 3.413115 3.911126 1.097842 2.163124 2.483057 7 H 2.145316 1.099771 3.913293 3.400873 4.271423 8 C 3.057639 2.907404 2.112689 2.713056 3.410030 9 H 3.886036 3.582637 2.376555 3.399222 4.131112 10 H 3.332860 3.570664 2.404811 2.760957 3.105768 11 C 2.718858 2.115082 2.887146 3.047068 3.880206 12 H 3.397903 2.383339 3.536000 3.863208 4.808025 13 H 2.774438 2.383938 3.576894 3.342272 3.988548 14 H 1.102100 2.145425 3.406572 2.150861 2.448381 15 H 2.762324 2.669601 1.100913 2.175217 3.120031 16 H 2.162883 1.100790 2.665071 2.759187 3.846477 6 7 8 9 10 6 H 0.000000 7 H 4.990400 0.000000 8 C 2.557383 3.687811 0.000000 9 H 2.569965 4.394113 1.100275 0.000000 10 H 2.545170 4.336115 1.099370 1.864525 0.000000 11 C 3.664178 2.572149 1.390040 2.158269 2.160745 12 H 4.340809 2.607049 2.158221 2.480507 3.108003 13 H 4.346074 2.518747 2.162477 3.105323 2.492418 14 H 4.293484 2.467053 3.919633 4.851279 4.006011 15 H 1.853753 3.726866 2.375901 2.320877 3.056533 16 H 3.720390 1.854683 2.918375 3.258334 3.795980 11 12 13 14 15 11 C 0.000000 12 H 1.099788 0.000000 13 H 1.098890 1.860712 0.000000 14 H 3.462130 4.176317 3.179876 0.000000 15 H 2.903858 3.209212 3.794689 3.848419 0.000000 16 H 2.344636 2.273255 3.009046 3.105747 2.089538 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 1.316676 -0.592348 -0.280573 2 6 0 0.503135 -1.377575 0.500886 3 6 0 0.253483 1.436331 0.520414 4 6 0 1.195074 0.798458 -0.284000 5 1 0 1.707596 1.371205 -1.072649 6 1 0 0.042371 2.504415 0.379396 7 1 0 0.482662 -2.466423 0.347633 8 6 0 -1.508804 0.576239 -0.265739 9 1 0 -2.097216 1.086844 0.511215 10 1 0 -1.385099 1.122754 -1.211589 11 6 0 -1.393294 -0.808810 -0.243183 12 1 0 -1.879500 -1.383637 0.558510 13 1 0 -1.195442 -1.362118 -1.171765 14 1 0 1.967398 -1.063066 -1.035298 15 1 0 -0.004822 1.039409 1.514266 16 1 0 0.164430 -1.043159 1.493451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3831763 3.8568280 2.4532893 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 125.0134052239 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= 8.814859 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.440624 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.082268 Diff=-0.358D+00 RMSDP= 0.244D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.036992 Diff=-0.453D-01 RMSDP= 0.230D-03. It= 5 PL= 0.557D-03 DiagD=F ESCF= 3.048890 Diff= 0.119D-01 RMSDP= 0.110D-03. It= 6 PL= 0.245D-03 DiagD=F ESCF= 3.048810 Diff=-0.803D-04 RMSDP= 0.111D-03. It= 7 PL= 0.598D-04 DiagD=F ESCF= 3.048757 Diff=-0.531D-04 RMSDP= 0.258D-04. It= 8 PL= 0.326D-04 DiagD=F ESCF= 3.048774 Diff= 0.173D-04 RMSDP= 0.194D-04. 3-point extrapolation. It= 9 PL= 0.188D-04 DiagD=F ESCF= 3.048772 Diff=-0.186D-05 RMSDP= 0.345D-04. It= 10 PL= 0.599D-04 DiagD=F ESCF= 3.048770 Diff=-0.232D-05 RMSDP= 0.255D-04. It= 11 PL= 0.242D-04 DiagD=F ESCF= 3.048774 Diff= 0.410D-05 RMSDP= 0.191D-04. It= 12 PL= 0.147D-04 DiagD=F ESCF= 3.048772 Diff=-0.181D-05 RMSDP= 0.369D-04. It= 13 PL= 0.199D-05 DiagD=F ESCF= 3.048768 Diff=-0.441D-05 RMSDP= 0.552D-05. 4-point extrapolation. It= 14 PL= 0.152D-05 DiagD=F ESCF= 3.048770 Diff= 0.218D-05 RMSDP= 0.421D-05. It= 15 PL= 0.311D-05 DiagD=F ESCF= 3.048770 Diff=-0.206D-06 RMSDP= 0.175D-04. It= 16 PL= 0.998D-06 DiagD=F ESCF= 3.048769 Diff=-0.991D-06 RMSDP= 0.261D-05. It= 17 PL= 0.701D-06 DiagD=F ESCF= 3.048770 Diff= 0.104D-05 RMSDP= 0.196D-05. 3-point extrapolation. It= 18 PL= 0.545D-06 DiagD=F ESCF= 3.048770 Diff=-0.190D-07 RMSDP= 0.508D-05. It= 19 PL= 0.224D-05 DiagD=F ESCF= 3.048770 Diff=-0.832D-08 RMSDP= 0.226D-05. It= 20 PL= 0.634D-06 DiagD=F ESCF= 3.048770 Diff= 0.167D-07 RMSDP= 0.171D-05. It= 21 PL= 0.492D-06 DiagD=F ESCF= 3.048770 Diff=-0.145D-07 RMSDP= 0.513D-05. It= 22 PL= 0.176D-06 DiagD=F ESCF= 3.048770 Diff=-0.748D-07 RMSDP= 0.597D-07. Energy= 0.112042420730 NIter= 23. Dipole moment= -0.221940 -0.014108 0.044468 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002843177 0.000225457 -0.010040626 2 6 -0.002160459 -0.000189350 0.010405084 3 6 -0.009049810 0.002382870 -0.005567218 4 6 0.009037237 0.001549011 0.007361482 5 1 -0.000012690 -0.001729779 -0.000387837 6 1 0.000116675 -0.000361589 -0.000666554 7 1 0.000238813 -0.000567703 0.000358182 8 6 -0.006719252 -0.003756778 0.000779164 9 1 0.000025689 0.001136065 -0.000040100 10 1 0.000116011 0.000438286 0.000832475 11 6 0.005344021 -0.000518869 -0.002884818 12 1 0.000128913 0.001137832 0.000497818 13 1 0.000457750 0.000992208 0.000235182 14 1 0.000023497 0.000683150 -0.000235903 15 1 0.000055079 -0.000244607 -0.000718326 16 1 -0.000444650 -0.001176204 0.000071995 ------------------------------------------------------------------- Cartesian Forces: Max 0.010405084 RMS 0.003499099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010602328 RMS 0.001667348 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 11 12 13 14 15 16 Eigenvalues --- -0.08649 -0.02777 0.00117 0.00993 0.01050 Eigenvalues --- 0.01102 0.01291 0.01548 0.02043 0.02388 Eigenvalues --- 0.02722 0.02938 0.03209 0.03725 0.03809 Eigenvalues --- 0.04724 0.05359 0.05904 0.05997 0.06415 Eigenvalues --- 0.07012 0.07672 0.08372 0.08583 0.09256 Eigenvalues --- 0.09993 0.15086 0.17498 0.23989 0.28877 Eigenvalues --- 0.30980 0.31103 0.31479 0.32259 0.33972 Eigenvalues --- 0.34028 0.35635 0.36723 0.37915 0.41030 Eigenvalues --- 0.42212 0.483551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13519 0.16531 0.00421 -0.00814 0.46153 R6 R7 R8 R9 R10 1 0.00348 -0.06203 -0.01404 0.51957 -0.00093 R11 R12 R13 R14 R15 1 0.00065 0.32127 0.16422 -0.00335 -0.00130 R16 R17 R18 R19 A1 1 -0.09194 -0.00203 -0.00124 0.20560 0.01690 A2 A3 A4 A5 A6 1 0.01500 -0.03963 0.03451 0.00725 0.07010 A7 A8 A9 A10 A11 1 -0.00879 0.04710 -0.02742 0.04471 -0.00531 A12 A13 A14 A15 A16 1 -0.11181 0.00355 -0.03626 0.03573 -0.06171 A17 A18 A19 A20 A21 1 -0.06330 -0.00092 -0.05895 -0.04257 -0.02706 A22 A23 A24 A25 A26 1 -0.02795 0.04641 0.02981 -0.03409 -0.03854 A27 A28 A29 A30 A31 1 -0.03201 -0.03747 -0.03912 -0.03431 -0.03445 A32 A33 A34 A35 A36 1 0.03716 0.03393 -0.00127 -0.03076 -0.03034 A37 D1 D2 D3 D4 1 -0.06407 -0.12822 0.03527 0.14482 -0.07116 D5 D6 D7 D8 D9 1 0.09233 0.20188 0.00993 -0.01055 -0.04131 D10 D11 D12 D13 D14 1 -0.06179 -0.00940 -0.02524 0.00551 0.08835 D15 D16 D17 D18 D19 1 0.10033 -0.01466 -0.00268 -0.15449 -0.14251 D20 D21 D22 D23 D24 1 0.02133 -0.00844 -0.00346 -0.00050 -0.03027 D25 D26 D27 D28 D29 1 -0.02529 -0.00018 0.00082 -0.05256 0.04613 D30 D31 D32 D33 D34 1 -0.01789 -0.00926 -0.00826 -0.06164 0.03705 D35 D36 D37 D38 D39 1 -0.02697 0.05538 0.05638 0.00300 0.10169 D40 D41 D42 D43 D44 1 0.03766 -0.06556 -0.06456 -0.11794 -0.01925 D45 1 -0.08327 RFO step: Lambda0=2.604512952D-05 Lambda=-2.77852881D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.008 Iteration 1 RMS(Cart)= 0.02794878 RMS(Int)= 0.00091778 Iteration 2 RMS(Cart)= 0.00083004 RMS(Int)= 0.00025433 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00025433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59733 0.00936 0.00000 0.02609 0.02609 2.62342 R2 2.63828 -0.00052 0.00000 0.01170 0.01183 2.65011 R3 2.08267 0.00026 0.00000 0.00016 0.00016 2.08283 R4 2.07827 -0.00022 0.00000 -0.00057 -0.00047 2.07779 R5 3.99693 -0.00117 0.00000 0.04901 0.04881 4.04574 R6 2.08019 -0.00050 0.00000 -0.00260 -0.00230 2.07789 R7 2.63246 -0.01060 0.00000 -0.03604 -0.03590 2.59656 R8 2.07462 -0.00025 0.00000 -0.00068 -0.00048 2.07415 R9 3.99240 -0.00085 0.00000 -0.01312 -0.01286 3.97955 R10 2.08042 -0.00047 0.00000 0.00119 0.00119 2.08162 R11 2.08100 -0.00006 0.00000 0.00093 0.00093 2.08193 R12 4.83275 0.00039 0.00000 -0.08846 -0.08875 4.74401 R13 4.86066 0.00030 0.00000 0.05492 0.05489 4.91554 R14 2.07922 -0.00027 0.00000 0.00152 0.00152 2.08074 R15 2.07751 -0.00037 0.00000 -0.00056 -0.00056 2.07695 R16 2.62680 -0.00607 0.00000 -0.01710 -0.01723 2.60957 R17 2.07830 0.00014 0.00000 -0.00010 -0.00010 2.07820 R18 2.07660 0.00014 0.00000 -0.00053 -0.00053 2.07607 R19 4.43072 0.00125 0.00000 -0.04349 -0.04357 4.38715 A1 2.11644 -0.00119 0.00000 -0.00071 -0.00049 2.11595 A2 2.08843 0.00086 0.00000 0.00203 0.00192 2.09035 A3 2.06602 0.00031 0.00000 -0.00093 -0.00103 2.06499 A4 2.09142 0.00065 0.00000 -0.00316 -0.00347 2.08795 A5 1.74880 -0.00205 0.00000 0.00167 0.00155 1.75035 A6 2.11909 -0.00046 0.00000 0.01374 0.01350 2.13259 A7 2.00501 -0.00024 0.00000 0.00400 0.00376 2.00877 A8 2.09589 -0.00081 0.00000 -0.00057 -0.00045 2.09544 A9 1.73405 0.00063 0.00000 0.01724 0.01738 1.75143 A10 2.11157 0.00079 0.00000 0.00466 0.00423 2.11580 A11 2.00601 -0.00035 0.00000 -0.00330 -0.00312 2.00289 A12 1.56423 -0.00044 0.00000 0.02565 0.02537 1.58960 A13 2.11019 0.00097 0.00000 -0.00111 -0.00187 2.10832 A14 2.07070 -0.00051 0.00000 -0.00379 -0.00514 2.06557 A15 2.08286 -0.00036 0.00000 -0.01127 -0.01253 2.07033 A16 1.56519 0.00039 0.00000 -0.01281 -0.01295 1.55224 A17 1.59470 -0.00105 0.00000 -0.00130 -0.00134 1.59337 A18 1.90741 0.00136 0.00000 0.00266 0.00271 1.91011 A19 1.36571 0.00013 0.00000 -0.00752 -0.00730 1.35841 A20 1.34280 -0.00063 0.00000 -0.01439 -0.01435 1.32845 A21 2.34167 0.00124 0.00000 0.01471 0.01457 2.35624 A22 2.02307 -0.00005 0.00000 0.00792 0.00786 2.03093 A23 2.08907 -0.00081 0.00000 -0.01092 -0.01091 2.07817 A24 2.09433 0.00054 0.00000 0.00802 0.00801 2.10234 A25 1.92640 0.00000 0.00000 -0.00052 -0.00072 1.92569 A26 1.57019 -0.00012 0.00000 -0.02680 -0.02682 1.54338 A27 1.57123 0.00075 0.00000 -0.00937 -0.00911 1.56213 A28 2.35529 -0.00021 0.00000 -0.00708 -0.00724 2.34805 A29 1.38794 0.00011 0.00000 -0.01445 -0.01441 1.37353 A30 1.30601 0.00066 0.00000 -0.00883 -0.00870 1.29731 A31 0.76829 -0.00032 0.00000 -0.00301 -0.00326 0.76503 A32 2.08965 0.00049 0.00000 0.00221 0.00200 2.09165 A33 2.09781 -0.00073 0.00000 0.00316 0.00295 2.10077 A34 1.73840 0.00045 0.00000 0.00485 0.00510 1.74350 A35 2.01795 -0.00002 0.00000 0.01023 0.00989 2.02784 A36 1.26773 -0.00009 0.00000 -0.03663 -0.03658 1.23115 A37 2.04423 0.00047 0.00000 -0.00780 -0.00804 2.03619 D1 2.93778 -0.00003 0.00000 -0.02768 -0.02774 2.91004 D2 1.02217 0.00001 0.00000 -0.03539 -0.03525 0.98692 D3 -0.61048 -0.00020 0.00000 0.01502 0.01510 -0.59537 D4 -0.03329 0.00009 0.00000 -0.03032 -0.03040 -0.06369 D5 -1.94890 0.00013 0.00000 -0.03803 -0.03791 -1.98681 D6 2.70164 -0.00008 0.00000 0.01238 0.01244 2.71408 D7 0.01456 -0.00026 0.00000 0.02942 0.02945 0.04401 D8 -2.91511 -0.00073 0.00000 0.11783 0.11787 -2.79725 D9 2.98776 -0.00033 0.00000 0.03231 0.03236 3.02011 D10 0.05809 -0.00080 0.00000 0.12072 0.12077 0.17886 D11 -0.87565 0.00115 0.00000 0.01066 0.01073 -0.86491 D12 -3.00358 0.00067 0.00000 0.02008 0.02017 -2.98341 D13 1.26166 0.00069 0.00000 0.00986 0.00981 1.27147 D14 -2.94961 -0.00058 0.00000 0.02524 0.02484 -2.92477 D15 -0.02139 -0.00013 0.00000 -0.06287 -0.06292 -0.08432 D16 -1.05785 0.00048 0.00000 -0.01835 -0.01849 -1.07634 D17 1.87036 0.00094 0.00000 -0.10646 -0.10625 1.76411 D18 0.60421 0.00053 0.00000 0.02378 0.02370 0.62792 D19 -2.75076 0.00099 0.00000 -0.06433 -0.06406 -2.81481 D20 3.05109 0.00120 0.00000 -0.01612 -0.01589 3.03520 D21 -1.20902 0.00115 0.00000 -0.00851 -0.00829 -1.21731 D22 0.93006 0.00163 0.00000 0.00033 0.00055 0.93061 D23 0.93267 0.00041 0.00000 -0.02730 -0.02748 0.90518 D24 2.95574 0.00036 0.00000 -0.01970 -0.01988 2.93586 D25 -1.18836 0.00085 0.00000 -0.01086 -0.01104 -1.19940 D26 -0.03323 0.00100 0.00000 0.00947 0.00958 -0.02365 D27 -0.09798 0.00052 0.00000 0.00416 0.00415 -0.09383 D28 1.75051 0.00110 0.00000 -0.02345 -0.02351 1.72701 D29 -1.82242 0.00042 0.00000 0.02006 0.02008 -1.80234 D30 0.43441 0.00094 0.00000 0.01604 0.01583 0.45024 D31 0.00193 0.00031 0.00000 0.01623 0.01638 0.01831 D32 -0.06281 -0.00017 0.00000 0.01093 0.01095 -0.05187 D33 1.78568 0.00040 0.00000 -0.01668 -0.01671 1.76897 D34 -1.78725 -0.00028 0.00000 0.02682 0.02688 -1.76037 D35 0.46958 0.00025 0.00000 0.02281 0.02262 0.49220 D36 -1.79797 0.00001 0.00000 0.02877 0.02893 -1.76904 D37 -1.86272 -0.00048 0.00000 0.02346 0.02349 -1.83922 D38 -0.01422 0.00010 0.00000 -0.00415 -0.00416 -0.01839 D39 2.69603 -0.00058 0.00000 0.03936 0.03943 2.73545 D40 -1.33032 -0.00006 0.00000 0.03535 0.03517 -1.29515 D41 1.77092 0.00087 0.00000 0.01362 0.01376 1.78468 D42 1.70617 0.00039 0.00000 0.00831 0.00833 1.71450 D43 -2.72852 0.00096 0.00000 -0.01930 -0.01933 -2.74785 D44 -0.01827 0.00028 0.00000 0.02421 0.02426 0.00599 D45 2.23857 0.00081 0.00000 0.02019 0.02000 2.25857 Item Value Threshold Converged? Maximum Force 0.010602 0.000450 NO RMS Force 0.001667 0.000300 NO Maximum Displacement 0.150455 0.001800 NO RMS Displacement 0.027978 0.001200 NO Predicted change in Energy=-1.469450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093763 -0.006540 0.187741 2 6 0 -0.209409 -0.054278 1.541647 3 6 0 2.466448 -0.011664 0.632931 4 6 0 1.422335 0.040282 -0.258763 5 1 0 1.618388 0.403041 -1.280397 6 1 0 3.484918 0.228347 0.301542 7 1 0 -1.241140 0.129269 1.874491 8 6 0 2.094526 1.732421 1.753018 9 1 0 2.912754 1.446212 2.431960 10 1 0 2.368346 2.368751 0.899746 11 6 0 0.795485 1.709887 2.220920 12 1 0 0.591252 1.391969 3.253702 13 1 0 0.021496 2.324109 1.740695 14 1 0 -0.710988 0.154840 -0.547883 15 1 0 2.411138 -0.631982 1.541527 16 1 0 0.427474 -0.581892 2.266262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388255 0.000000 3 C 2.414095 2.826268 0.000000 4 C 1.402377 2.431667 1.374041 0.000000 5 H 2.155845 3.393216 2.133544 1.101711 0.000000 6 H 3.401184 3.907145 1.097590 2.145590 2.452954 7 H 2.155350 1.099520 3.912485 3.413618 4.266751 8 C 3.078494 2.923198 2.105885 2.713381 3.345977 9 H 3.885063 3.576594 2.358198 3.382008 4.067577 10 H 3.364920 3.595543 2.397330 2.767463 3.029765 11 C 2.751790 2.140911 2.877075 3.054398 3.826778 12 H 3.406382 2.379879 3.514966 3.854240 4.753003 13 H 2.801573 2.397846 3.558198 3.343061 3.920149 14 H 1.102185 2.159039 3.393839 2.155871 2.454418 15 H 2.755747 2.683469 1.101544 2.161184 3.108533 16 H 2.182348 1.099574 2.674013 2.784350 3.868741 6 7 8 9 10 6 H 0.000000 7 H 4.981927 0.000000 8 C 2.510420 3.702907 0.000000 9 H 2.519771 4.393170 1.101079 0.000000 10 H 2.487149 4.358187 1.099075 1.869529 0.000000 11 C 3.621052 2.601193 1.380923 2.144036 2.157196 12 H 4.294481 2.618071 2.151230 2.463244 3.106972 13 H 4.296356 2.535641 2.155853 3.099665 2.493370 14 H 4.281653 2.479841 3.956490 4.866067 4.059474 15 H 1.852223 3.745597 2.394864 2.315896 3.068894 16 H 3.723517 1.855668 2.898021 3.212051 3.786905 11 12 13 14 15 11 C 0.000000 12 H 1.099737 0.000000 13 H 1.098610 1.866199 0.000000 14 H 3.514812 4.204565 3.237260 0.000000 15 H 2.925108 3.215572 3.806381 3.838280 0.000000 16 H 2.321581 2.213140 2.980920 3.123826 2.112504 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 1.371848 -0.498958 -0.275426 2 6 0 0.597433 -1.359516 0.490718 3 6 0 0.165072 1.433295 0.523287 4 6 0 1.137938 0.883773 -0.276429 5 1 0 1.530301 1.480096 -1.115606 6 1 0 -0.149407 2.473701 0.370433 7 1 0 0.650885 -2.443187 0.312554 8 6 0 -1.545649 0.483347 -0.255034 9 1 0 -2.140895 0.940484 0.550622 10 1 0 -1.468692 1.055863 -1.190058 11 6 0 -1.352778 -0.884040 -0.253662 12 1 0 -1.777658 -1.495826 0.555421 13 1 0 -1.114824 -1.412267 -1.187096 14 1 0 2.078599 -0.910159 -1.014498 15 1 0 -0.043077 1.031266 1.527501 16 1 0 0.191592 -1.067377 1.470009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3936907 3.8318770 2.4425735 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 124.9796273835 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= 8.972008 Diff= 0.464D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.503138 Diff=-0.547D+01 RMSDP= 0.614D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.121167 Diff=-0.382D+00 RMSDP= 0.286D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.064858 Diff=-0.563D-01 RMSDP= 0.549D-03. It= 5 PL= 0.571D-03 DiagD=F ESCF= 3.077851 Diff= 0.130D-01 RMSDP= 0.362D-03. It= 6 PL= 0.363D-03 DiagD=F ESCF= 3.077152 Diff=-0.698D-03 RMSDP= 0.476D-03. It= 7 PL= 0.112D-03 DiagD=F ESCF= 3.076306 Diff=-0.846D-03 RMSDP= 0.130D-03. It= 8 PL= 0.681D-04 DiagD=F ESCF= 3.076536 Diff= 0.230D-03 RMSDP= 0.980D-04. 3-point extrapolation. It= 9 PL= 0.447D-04 DiagD=F ESCF= 3.076489 Diff=-0.474D-04 RMSDP= 0.230D-03. It= 10 PL= 0.166D-03 DiagD=F ESCF= 3.076462 Diff=-0.263D-04 RMSDP= 0.116D-03. It= 11 PL= 0.524D-04 DiagD=F ESCF= 3.076513 Diff= 0.510D-04 RMSDP= 0.872D-04. It= 12 PL= 0.354D-04 DiagD=F ESCF= 3.076476 Diff=-0.375D-04 RMSDP= 0.223D-03. It= 13 PL= 0.592D-05 DiagD=F ESCF= 3.076329 Diff=-0.146D-03 RMSDP= 0.108D-04. 4-point extrapolation. It= 14 PL= 0.362D-05 DiagD=F ESCF= 3.076427 Diff= 0.979D-04 RMSDP= 0.805D-05. It= 15 PL= 0.355D-05 DiagD=F ESCF= 3.076430 Diff= 0.303D-05 RMSDP= 0.339D-04. It= 16 PL= 0.206D-05 DiagD=F ESCF= 3.076424 Diff=-0.656D-05 RMSDP= 0.288D-05. It= 17 PL= 0.988D-06 DiagD=F ESCF= 3.076427 Diff= 0.284D-05 RMSDP= 0.216D-05. 3-point extrapolation. It= 18 PL= 0.777D-06 DiagD=F ESCF= 3.076427 Diff=-0.231D-07 RMSDP= 0.439D-05. It= 19 PL= 0.290D-05 DiagD=F ESCF= 3.076427 Diff=-0.187D-07 RMSDP= 0.267D-05. It= 20 PL= 0.982D-06 DiagD=F ESCF= 3.076427 Diff= 0.346D-07 RMSDP= 0.200D-05. It= 21 PL= 0.751D-06 DiagD=F ESCF= 3.076427 Diff=-0.199D-07 RMSDP= 0.495D-05. It= 22 PL= 0.316D-06 DiagD=F ESCF= 3.076427 Diff=-0.729D-07 RMSDP= 0.290D-06. It= 23 PL= 0.213D-06 DiagD=F ESCF= 3.076427 Diff= 0.476D-07 RMSDP= 0.215D-06. 3-point extrapolation. It= 24 PL= 0.138D-06 DiagD=F ESCF= 3.076427 Diff=-0.239D-09 RMSDP= 0.453D-06. It= 25 PL= 0.472D-06 DiagD=F ESCF= 3.076427 Diff=-0.153D-09 RMSDP= 0.263D-06. It= 26 PL= 0.156D-06 DiagD=F ESCF= 3.076427 Diff= 0.307D-09 RMSDP= 0.197D-06. It= 27 PL= 0.105D-06 DiagD=F ESCF= 3.076427 Diff=-0.190D-09 RMSDP= 0.412D-06. It= 28 PL= 0.422D-07 DiagD=F ESCF= 3.076427 Diff=-0.528D-09 RMSDP= 0.473D-07. Energy= 0.113058812434 NIter= 29. Dipole moment= -0.234973 -0.033029 0.033495 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001926997 -0.001754562 0.009777600 2 6 0.000716518 -0.002439508 -0.013125728 3 6 0.007099406 -0.005258041 0.001535914 4 6 -0.006355770 0.008408190 0.001284438 5 1 -0.001363003 -0.004719815 -0.002694028 6 1 0.001905636 -0.001256760 -0.000928130 7 1 0.000657789 -0.000959566 -0.000174679 8 6 -0.004600460 0.000340468 0.004652025 9 1 0.001061197 0.001716861 -0.000672671 10 1 0.000292193 0.000226718 0.000586533 11 6 0.003101953 0.003159397 -0.001312068 12 1 -0.000500541 0.001823002 0.000562151 13 1 -0.000140107 0.000463081 0.000681834 14 1 0.000374332 0.001481862 0.001023263 15 1 -0.000110509 0.000813423 0.000117737 16 1 -0.000211639 -0.002044751 -0.001314190 ------------------------------------------------------------------- Cartesian Forces: Max 0.013125728 RMS 0.003526709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012206370 RMS 0.001700668 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 13 14 15 16 17 Eigenvalues --- -0.08473 0.00044 0.00156 0.00984 0.01061 Eigenvalues --- 0.01198 0.01452 0.01598 0.02022 0.02470 Eigenvalues --- 0.02757 0.02930 0.03218 0.03704 0.03798 Eigenvalues --- 0.04725 0.05350 0.05890 0.06013 0.06280 Eigenvalues --- 0.06883 0.07606 0.08320 0.08566 0.09257 Eigenvalues --- 0.09960 0.15079 0.17496 0.23946 0.28903 Eigenvalues --- 0.30981 0.31104 0.31487 0.32266 0.33973 Eigenvalues --- 0.34771 0.35601 0.36726 0.38423 0.41133 Eigenvalues --- 0.42982 0.493071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12202 0.16845 0.00439 -0.00831 0.48103 R6 R7 R8 R9 R10 1 0.00463 -0.08066 -0.01331 0.50331 -0.00042 R11 R12 R13 R14 R15 1 0.00143 0.25182 0.19407 -0.00219 -0.00158 R16 R17 R18 R19 A1 1 -0.10321 -0.00197 -0.00167 0.16460 0.01864 A2 A3 A4 A5 A6 1 0.01525 -0.04119 0.03085 0.00962 0.07419 A7 A8 A9 A10 A11 1 -0.01242 0.04548 -0.01892 0.04590 -0.00658 A12 A13 A14 A15 A16 1 -0.08915 0.00171 -0.04173 0.02919 -0.06834 A17 A18 A19 A20 A21 1 -0.06212 -0.00150 -0.06147 -0.04814 -0.02196 A22 A23 A24 A25 A26 1 -0.02267 0.03876 0.03341 -0.03035 -0.05615 A27 A28 A29 A30 A31 1 -0.04303 -0.03710 -0.04811 -0.04625 -0.03600 A32 A33 A34 A35 A36 1 0.03571 0.03677 0.00619 -0.02677 -0.05331 A37 D1 D2 D3 D4 1 -0.07581 -0.14864 0.00656 0.15028 -0.09359 D5 D6 D7 D8 D9 1 0.06162 0.20533 0.03580 0.07161 -0.01330 D10 D11 D12 D13 D14 1 0.02251 -0.00080 -0.01019 0.01380 0.10322 D15 D16 D17 D18 D19 1 0.05537 -0.02954 -0.07739 -0.13629 -0.18414 D20 D21 D22 D23 D24 1 0.01042 -0.01276 -0.00377 -0.01383 -0.03701 D25 D26 D27 D28 D29 1 -0.02801 0.00471 0.00054 -0.06799 0.06113 D30 D31 D32 D33 D34 1 -0.01023 -0.00033 -0.00450 -0.07303 0.05610 D35 D36 D37 D38 D39 1 -0.01527 0.07214 0.06797 -0.00057 0.12856 D40 D41 D42 D43 D44 1 0.05720 -0.05804 -0.06221 -0.13075 -0.00162 D45 1 -0.07298 RFO step: Lambda0=1.646864544D-04 Lambda=-3.22901864D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.02883660 RMS(Int)= 0.00077649 Iteration 2 RMS(Cart)= 0.00076331 RMS(Int)= 0.00017448 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00017448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62342 -0.01221 0.00000 0.01030 0.01030 2.63372 R2 2.65011 -0.00168 0.00000 -0.00141 -0.00130 2.64881 R3 2.08283 -0.00074 0.00000 -0.00079 -0.00079 2.08204 R4 2.07779 -0.00104 0.00000 -0.00048 -0.00039 2.07740 R5 4.04574 0.00238 0.00000 -0.03545 -0.03557 4.01016 R6 2.07789 0.00031 0.00000 0.00009 0.00030 2.07820 R7 2.59656 0.00645 0.00000 -0.00253 -0.00241 2.59415 R8 2.07415 0.00031 0.00000 0.00203 0.00214 2.07629 R9 3.97955 0.00151 0.00000 0.03634 0.03651 4.01605 R10 2.08162 -0.00036 0.00000 -0.00029 -0.00029 2.08132 R11 2.08193 0.00070 0.00000 -0.00063 -0.00063 2.08130 R12 4.74401 0.00296 0.00000 0.09752 0.09738 4.84139 R13 4.91554 0.00055 0.00000 -0.04052 -0.04053 4.87501 R14 2.08074 -0.00007 0.00000 -0.00162 -0.00162 2.07912 R15 2.07695 -0.00025 0.00000 -0.00039 -0.00039 2.07656 R16 2.60957 -0.00154 0.00000 0.00535 0.00524 2.61481 R17 2.07820 0.00009 0.00000 0.00068 0.00068 2.07889 R18 2.07607 0.00006 0.00000 0.00145 0.00145 2.07752 R19 4.38715 0.00197 0.00000 0.04776 0.04764 4.43479 A1 2.11595 0.00124 0.00000 -0.00479 -0.00486 2.11110 A2 2.09035 -0.00097 0.00000 -0.00062 -0.00062 2.08973 A3 2.06499 -0.00024 0.00000 0.00328 0.00326 2.06825 A4 2.08795 0.00015 0.00000 -0.00216 -0.00232 2.08563 A5 1.75035 0.00079 0.00000 -0.00504 -0.00524 1.74511 A6 2.13259 -0.00036 0.00000 -0.00818 -0.00839 2.12420 A7 2.00877 0.00016 0.00000 -0.00031 -0.00050 2.00827 A8 2.09544 0.00111 0.00000 -0.00225 -0.00213 2.09331 A9 1.75143 -0.00201 0.00000 -0.01054 -0.01046 1.74097 A10 2.11580 -0.00056 0.00000 0.00881 0.00843 2.12422 A11 2.00289 -0.00004 0.00000 -0.00433 -0.00413 1.99876 A12 1.58960 -0.00008 0.00000 -0.03162 -0.03153 1.55806 A13 2.10832 0.00008 0.00000 0.00364 0.00305 2.11137 A14 2.06557 -0.00154 0.00000 0.01111 0.01042 2.07599 A15 2.07033 0.00212 0.00000 0.00303 0.00226 2.07259 A16 1.55224 -0.00039 0.00000 0.00352 0.00349 1.55573 A17 1.59337 0.00087 0.00000 -0.00906 -0.00905 1.58432 A18 1.91011 -0.00041 0.00000 0.00609 0.00601 1.91612 A19 1.35841 -0.00044 0.00000 0.00108 0.00115 1.35956 A20 1.32845 0.00084 0.00000 0.00177 0.00182 1.33027 A21 2.35624 -0.00073 0.00000 -0.00554 -0.00565 2.35059 A22 2.03093 -0.00088 0.00000 -0.00822 -0.00822 2.02271 A23 2.07817 0.00165 0.00000 0.00731 0.00733 2.08549 A24 2.10234 -0.00085 0.00000 0.00004 0.00004 2.10238 A25 1.92569 -0.00002 0.00000 -0.00776 -0.00794 1.91775 A26 1.54338 0.00072 0.00000 0.02208 0.02208 1.56545 A27 1.56213 -0.00036 0.00000 0.02356 0.02381 1.58593 A28 2.34805 -0.00014 0.00000 -0.00327 -0.00342 2.34463 A29 1.37353 0.00011 0.00000 0.01363 0.01375 1.38728 A30 1.29731 0.00012 0.00000 0.02188 0.02205 1.31936 A31 0.76503 -0.00028 0.00000 0.00190 0.00169 0.76672 A32 2.09165 -0.00014 0.00000 -0.00055 -0.00063 2.09102 A33 2.10077 0.00062 0.00000 -0.00761 -0.00781 2.09295 A34 1.74350 -0.00065 0.00000 -0.01132 -0.01120 1.73230 A35 2.02784 -0.00065 0.00000 -0.00596 -0.00643 2.02141 A36 1.23115 0.00144 0.00000 0.03082 0.03084 1.26199 A37 2.03619 -0.00036 0.00000 0.02148 0.02136 2.05755 D1 2.91004 0.00029 0.00000 0.03794 0.03790 2.94794 D2 0.98692 0.00043 0.00000 0.04799 0.04808 1.03500 D3 -0.59537 0.00016 0.00000 0.00322 0.00324 -0.59214 D4 -0.06369 0.00013 0.00000 0.05253 0.05244 -0.01125 D5 -1.98681 0.00027 0.00000 0.06258 0.06262 -1.92419 D6 2.71408 0.00000 0.00000 0.01781 0.01778 2.73186 D7 0.04401 0.00009 0.00000 -0.04267 -0.04259 0.00142 D8 -2.79725 -0.00276 0.00000 -0.10993 -0.11011 -2.90736 D9 3.02011 0.00017 0.00000 -0.05740 -0.05731 2.96281 D10 0.17886 -0.00267 0.00000 -0.12466 -0.12483 0.05403 D11 -0.86491 -0.00126 0.00000 -0.01242 -0.01230 -0.87721 D12 -2.98341 -0.00141 0.00000 -0.01954 -0.01925 -3.00266 D13 1.27147 -0.00075 0.00000 -0.01225 -0.01233 1.25914 D14 -2.92477 -0.00038 0.00000 -0.00566 -0.00576 -2.93053 D15 -0.08432 0.00186 0.00000 0.06314 0.06301 -0.02131 D16 -1.07634 -0.00030 0.00000 0.03131 0.03133 -1.04501 D17 1.76411 0.00194 0.00000 0.10010 0.10010 1.86421 D18 0.62792 -0.00182 0.00000 -0.01098 -0.01102 0.61689 D19 -2.81481 0.00041 0.00000 0.05781 0.05774 -2.75707 D20 3.03520 -0.00035 0.00000 0.01168 0.01186 3.04705 D21 -1.21731 -0.00124 0.00000 0.00361 0.00376 -1.21355 D22 0.93061 -0.00190 0.00000 0.00127 0.00138 0.93199 D23 0.90518 0.00052 0.00000 0.01127 0.01110 0.91628 D24 2.93586 -0.00037 0.00000 0.00319 0.00300 2.93886 D25 -1.19940 -0.00103 0.00000 0.00085 0.00062 -1.19879 D26 -0.02365 -0.00086 0.00000 -0.00189 -0.00173 -0.02538 D27 -0.09383 0.00005 0.00000 0.00145 0.00147 -0.09236 D28 1.72701 -0.00004 0.00000 0.02038 0.02037 1.74738 D29 -1.80234 -0.00070 0.00000 -0.02258 -0.02246 -1.82480 D30 0.45024 -0.00135 0.00000 -0.00896 -0.00904 0.44120 D31 0.01831 -0.00028 0.00000 -0.00763 -0.00752 0.01080 D32 -0.05187 0.00063 0.00000 -0.00429 -0.00432 -0.05618 D33 1.76897 0.00054 0.00000 0.01464 0.01458 1.78355 D34 -1.76037 -0.00012 0.00000 -0.02832 -0.02824 -1.78862 D35 0.49220 -0.00077 0.00000 -0.01470 -0.01483 0.47738 D36 -1.76904 -0.00088 0.00000 -0.01338 -0.01326 -1.78230 D37 -1.83922 0.00003 0.00000 -0.01004 -0.01006 -1.84929 D38 -0.01839 -0.00007 0.00000 0.00888 0.00884 -0.00955 D39 2.73545 -0.00072 0.00000 -0.03407 -0.03399 2.70147 D40 -1.29515 -0.00137 0.00000 -0.02045 -0.02057 -1.31573 D41 1.78468 -0.00048 0.00000 -0.00913 -0.00902 1.77566 D42 1.71450 0.00043 0.00000 -0.00578 -0.00582 1.70868 D43 -2.74785 0.00034 0.00000 0.01314 0.01308 -2.73477 D44 0.00599 -0.00032 0.00000 -0.02982 -0.02975 -0.02375 D45 2.25857 -0.00096 0.00000 -0.01620 -0.01633 2.24224 Item Value Threshold Converged? Maximum Force 0.012206 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.159302 0.001800 NO RMS Displacement 0.028809 0.001200 NO Predicted change in Energy=-1.259467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100184 0.019542 0.186065 2 6 0 -0.195959 -0.053641 1.545977 3 6 0 2.474304 -0.016391 0.624217 4 6 0 1.427955 0.038373 -0.262714 5 1 0 1.633460 0.318742 -1.307793 6 1 0 3.495836 0.197767 0.280992 7 1 0 -1.227657 0.116659 1.885213 8 6 0 2.076833 1.736342 1.758426 9 1 0 2.903746 1.467532 2.432550 10 1 0 2.343338 2.369705 0.900905 11 6 0 0.776176 1.704492 2.229479 12 1 0 0.578196 1.402846 3.268725 13 1 0 0.006902 2.333027 1.758531 14 1 0 -0.702313 0.236407 -0.537024 15 1 0 2.418244 -0.610952 1.549641 16 1 0 0.437539 -0.617679 2.245945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393706 0.000000 3 C 2.414480 2.825125 0.000000 4 C 1.401690 2.432473 1.372768 0.000000 5 H 2.161497 3.410197 2.133540 1.101375 0.000000 6 H 3.401651 3.910593 1.098724 2.144098 2.450983 7 H 2.158633 1.099311 3.913097 3.416431 4.292099 8 C 3.053991 2.900820 2.125203 2.718299 3.407032 9 H 3.873413 3.564849 2.378344 3.388938 4.113819 10 H 3.326560 3.568859 2.405653 2.761710 3.096566 11 C 2.733416 2.122086 2.902059 3.067865 3.894552 12 H 3.412450 2.385064 3.550054 3.880070 4.820101 13 H 2.798851 2.404686 3.590892 3.371982 4.013150 14 H 1.101767 2.163195 3.391649 2.156967 2.461037 15 H 2.762293 2.672951 1.101388 2.164931 3.105664 16 H 2.182422 1.099734 2.672071 2.775735 3.864734 6 7 8 9 10 6 H 0.000000 7 H 4.989137 0.000000 8 C 2.561951 3.682269 0.000000 9 H 2.567503 4.380973 1.100221 0.000000 10 H 2.535716 4.335561 1.098871 1.863843 0.000000 11 C 3.669247 2.579744 1.383696 2.150335 2.159541 12 H 4.346422 2.613329 2.153633 2.472156 3.107590 13 H 4.349151 2.540172 2.154216 3.097594 2.489137 14 H 4.277278 2.481442 3.904171 4.830911 3.986802 15 H 1.850595 3.732910 2.381164 2.309835 3.051358 16 H 3.725476 1.855332 2.909703 3.234981 3.790207 11 12 13 14 15 11 C 0.000000 12 H 1.100099 0.000000 13 H 1.099377 1.863411 0.000000 14 H 3.463343 4.181388 3.188789 0.000000 15 H 2.918878 3.224346 3.811196 3.848385 0.000000 16 H 2.346790 2.269005 3.021537 3.126283 2.099542 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 -1.237662 0.743250 -0.288963 2 6 0 -0.323410 1.433684 0.504675 3 6 0 -0.442813 -1.388883 0.518462 4 6 0 -1.289661 -0.657421 -0.276712 5 1 0 -1.856132 -1.176717 -1.065680 6 1 0 -0.355967 -2.474586 0.373889 7 1 0 -0.174054 2.511154 0.345821 8 6 0 1.427074 -0.748510 -0.262521 9 1 0 1.934655 -1.324732 0.525398 10 1 0 1.235522 -1.285518 -1.201908 11 6 0 1.493205 0.633501 -0.245569 12 1 0 2.043491 1.144810 0.558151 13 1 0 1.375803 1.199572 -1.180668 14 1 0 -1.809587 1.283873 -1.060013 15 1 0 -0.132629 -1.034047 1.513919 16 1 0 -0.021499 1.062466 1.494857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791914 3.8353680 2.4449981 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 124.8938629264 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= 0.732D+00 DiagD=T ESCF= 100.830454 Diff= 0.965D+02 RMSDP= 0.243D+00. It= 2 PL= 0.564D-01 DiagD=T ESCF= 20.226799 Diff=-0.806D+02 RMSDP= 0.460D-01. It= 3 PL= 0.273D-01 DiagD=F ESCF= 6.110977 Diff=-0.141D+02 RMSDP= 0.398D-01. It= 4 PL= 0.797D-02 DiagD=F ESCF= -0.255724 Diff=-0.637D+01 RMSDP= 0.611D-02. It= 5 PL= 0.459D-02 DiagD=F ESCF= 3.110598 Diff= 0.337D+01 RMSDP= 0.289D-02. It= 6 PL= 0.146D-02 DiagD=F ESCF= 3.064762 Diff=-0.458D-01 RMSDP= 0.159D-02. It= 7 PL= 0.752D-03 DiagD=F ESCF= 3.053737 Diff=-0.110D-01 RMSDP= 0.641D-03. It= 8 PL= 0.409D-03 DiagD=F ESCF= 3.054205 Diff= 0.467D-03 RMSDP= 0.450D-03. It= 9 PL= 0.261D-03 DiagD=F ESCF= 3.053258 Diff=-0.947D-03 RMSDP= 0.915D-03. It= 10 PL= 0.122D-03 DiagD=F ESCF= 3.050710 Diff=-0.255D-02 RMSDP= 0.139D-03. 4-point extrapolation. It= 11 PL= 0.896D-04 DiagD=F ESCF= 3.052161 Diff= 0.145D-02 RMSDP= 0.628D-04. It= 12 PL= 0.204D-04 DiagD=F ESCF= 3.052287 Diff= 0.126D-03 RMSDP= 0.642D-04. It= 13 PL= 0.170D-04 DiagD=F ESCF= 3.052126 Diff=-0.161D-03 RMSDP= 0.301D-04. It= 14 PL= 0.112D-04 DiagD=F ESCF= 3.052125 Diff=-0.101D-05 RMSDP= 0.212D-04. 3-point extrapolation. It= 15 PL= 0.742D-05 DiagD=F ESCF= 3.052122 Diff=-0.213D-05 RMSDP= 0.453D-04. It= 16 PL= 0.246D-04 DiagD=F ESCF= 3.052121 Diff=-0.178D-05 RMSDP= 0.232D-04. It= 17 PL= 0.900D-05 DiagD=F ESCF= 3.052124 Diff= 0.340D-05 RMSDP= 0.203D-04. It= 18 PL= 0.584D-05 DiagD=F ESCF= 3.052122 Diff=-0.189D-05 RMSDP= 0.372D-04. It= 19 PL= 0.521D-05 DiagD=F ESCF= 3.052118 Diff=-0.432D-05 RMSDP= 0.684D-05. It= 20 PL= 0.331D-05 DiagD=F ESCF= 3.052120 Diff= 0.219D-05 RMSDP= 0.352D-05. It= 21 PL= 0.150D-05 DiagD=F ESCF= 3.052120 Diff=-0.597D-07 RMSDP= 0.445D-05. It= 22 PL= 0.647D-06 DiagD=F ESCF= 3.052120 Diff=-0.716D-07 RMSDP= 0.153D-05. 4-point extrapolation. It= 23 PL= 0.487D-06 DiagD=F ESCF= 3.052120 Diff= 0.138D-07 RMSDP= 0.102D-05. It= 24 PL= 0.615D-06 DiagD=F ESCF= 3.052120 Diff=-0.108D-07 RMSDP= 0.381D-05. It= 25 PL= 0.255D-06 DiagD=F ESCF= 3.052120 Diff=-0.413D-07 RMSDP= 0.303D-06. It= 26 PL= 0.662D-06 DiagD=F ESCF= 3.052120 Diff= 0.433D-07 RMSDP= 0.457D-06. It= 27 PL= 0.187D-06 DiagD=F ESCF= 3.052120 Diff=-0.902D-09 RMSDP= 0.505D-06. 3-point extrapolation. It= 28 PL= 0.783D-07 DiagD=F ESCF= 3.052120 Diff=-0.928D-09 RMSDP= 0.199D-06. It= 29 PL= 0.914D-07 DiagD=F ESCF= 3.052120 Diff= 0.696D-10 RMSDP= 0.107D-06. It= 30 PL= 0.352D-07 DiagD=F ESCF= 3.052120 Diff=-0.860D-10 RMSDP= 0.107D-06. It= 31 PL= 0.287D-07 DiagD=F ESCF= 3.052120 Diff=-0.532D-10 RMSDP= 0.443D-07. Energy= 0.112165538933 NIter= 32. Dipole moment= 0.226109 -0.007999 0.041109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646820 -0.001287230 0.012948910 2 6 0.001691116 0.000239360 -0.016010194 3 6 0.008460886 -0.003116370 0.004898575 4 6 -0.009125455 0.004542620 -0.001257446 5 1 -0.001887429 -0.001758457 -0.001600327 6 1 0.000883895 -0.000498213 -0.000172828 7 1 0.000641845 -0.000300301 -0.000061232 8 6 -0.003726782 -0.000441567 0.003097032 9 1 0.000657976 0.000781757 -0.000380711 10 1 -0.000053996 0.000292314 0.000404147 11 6 0.003867791 0.001824524 -0.002004487 12 1 -0.000336346 0.000893193 0.000131036 13 1 -0.000335244 -0.000382223 0.000303827 14 1 0.000361728 -0.000147751 0.000839116 15 1 -0.000344305 0.000494175 -0.000134210 16 1 -0.000108859 -0.001135831 -0.001001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.016010194 RMS 0.003826450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015218715 RMS 0.001975113 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 11 12 13 14 15 16 17 18 Eigenvalues --- -0.09301 -0.02006 0.00312 0.00966 0.01067 Eigenvalues --- 0.01194 0.01347 0.01598 0.02045 0.02481 Eigenvalues --- 0.02695 0.02950 0.03228 0.03723 0.03810 Eigenvalues --- 0.04696 0.05349 0.05902 0.06094 0.06466 Eigenvalues --- 0.07159 0.07660 0.08350 0.08560 0.09250 Eigenvalues --- 0.10028 0.15090 0.17854 0.24070 0.29148 Eigenvalues --- 0.30984 0.31108 0.31766 0.32379 0.33976 Eigenvalues --- 0.35592 0.35860 0.36918 0.39703 0.41238 Eigenvalues --- 0.48346 0.526161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15500 0.15441 0.00311 -0.00774 0.46288 R6 R7 R8 R9 R10 1 0.00494 -0.06472 -0.01362 0.49726 -0.00143 R11 R12 R13 R14 R15 1 0.00362 0.24132 0.19619 -0.00032 -0.00165 R16 R17 R18 R19 A1 1 -0.12176 -0.00083 -0.00107 0.14486 0.01936 A2 A3 A4 A5 A6 1 0.01148 -0.04084 0.02851 0.01223 0.07793 A7 A8 A9 A10 A11 1 -0.00834 0.04666 -0.01994 0.04833 -0.01324 A12 A13 A14 A15 A16 1 -0.07713 0.00250 -0.04771 0.03027 -0.08204 A17 A18 A19 A20 A21 1 -0.06668 0.00873 -0.06555 -0.06471 -0.00795 A22 A23 A24 A25 A26 1 -0.02330 0.03774 0.03796 -0.03876 -0.05857 A27 A28 A29 A30 A31 1 -0.02254 -0.04588 -0.05554 -0.02019 -0.03364 A32 A33 A34 A35 A36 1 0.03492 0.03393 -0.01054 -0.02146 -0.05511 A37 D1 D2 D3 D4 1 -0.04797 -0.11398 0.02617 0.17141 -0.04574 D5 D6 D7 D8 D9 1 0.09441 0.23965 0.01314 0.08288 -0.04903 D10 D11 D12 D13 D14 1 0.02071 -0.01714 -0.02188 0.00045 0.13300 D15 D16 D17 D18 D19 1 0.05322 -0.00719 -0.08697 -0.10117 -0.18094 D20 D21 D22 D23 D24 1 -0.01356 -0.03681 -0.02236 -0.04593 -0.06918 D25 D26 D27 D28 D29 1 -0.05474 0.01320 0.02136 -0.06862 0.05060 D30 D31 D32 D33 D34 1 0.00022 0.02219 0.03036 -0.05963 0.05959 D35 D36 D37 D38 D39 1 0.00921 0.09166 0.09983 0.00984 0.12906 D40 D41 D42 D43 D44 1 0.07868 -0.04597 -0.03780 -0.12778 -0.00857 D45 1 -0.05895 RFO step: Lambda0=8.031800540D-05 Lambda=-2.00692681D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.02352602 RMS(Int)= 0.00045120 Iteration 2 RMS(Cart)= 0.00042734 RMS(Int)= 0.00016293 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63372 -0.01522 0.00000 -0.01812 -0.01803 2.61570 R2 2.64881 -0.00335 0.00000 -0.01583 -0.01564 2.63317 R3 2.08204 -0.00084 0.00000 -0.00099 -0.00099 2.08105 R4 2.07740 -0.00075 0.00000 0.00182 0.00197 2.07937 R5 4.01016 0.00135 0.00000 -0.04196 -0.04194 3.96823 R6 2.07820 0.00054 0.00000 0.00388 0.00380 2.08200 R7 2.59415 0.00854 0.00000 0.01265 0.01274 2.60689 R8 2.07629 0.00029 0.00000 0.00140 0.00152 2.07781 R9 4.01605 0.00002 0.00000 -0.01955 -0.01965 3.99640 R10 2.08132 -0.00036 0.00000 -0.00052 -0.00052 2.08080 R11 2.08130 0.00072 0.00000 0.00133 0.00133 2.08263 R12 4.84139 0.00117 0.00000 -0.03226 -0.03232 4.80906 R13 4.87501 0.00007 0.00000 0.00026 0.00012 4.87513 R14 2.07912 0.00007 0.00000 0.00212 0.00212 2.08123 R15 2.07656 -0.00016 0.00000 -0.00066 -0.00066 2.07591 R16 2.61481 -0.00314 0.00000 -0.01169 -0.01187 2.60293 R17 2.07889 -0.00006 0.00000 0.00181 0.00181 2.08069 R18 2.07752 -0.00011 0.00000 0.00083 0.00083 2.07835 R19 4.43479 0.00063 0.00000 -0.05118 -0.05110 4.38369 A1 2.11110 0.00168 0.00000 -0.00346 -0.00368 2.10742 A2 2.08973 -0.00115 0.00000 -0.00146 -0.00148 2.08825 A3 2.06825 -0.00048 0.00000 0.00116 0.00116 2.06941 A4 2.08563 -0.00001 0.00000 -0.00451 -0.00442 2.08121 A5 1.74511 0.00110 0.00000 0.00464 0.00457 1.74969 A6 2.12420 -0.00027 0.00000 -0.00052 -0.00063 2.12357 A7 2.00827 0.00016 0.00000 -0.00202 -0.00220 2.00608 A8 2.09331 0.00118 0.00000 -0.00397 -0.00356 2.08975 A9 1.74097 -0.00220 0.00000 0.00473 0.00456 1.74553 A10 2.12422 -0.00109 0.00000 0.00772 0.00749 2.13172 A11 1.99876 0.00027 0.00000 -0.00929 -0.00956 1.98920 A12 1.55806 0.00073 0.00000 0.01901 0.01896 1.57702 A13 2.11137 -0.00031 0.00000 0.00068 0.00012 2.11149 A14 2.07599 -0.00186 0.00000 -0.00661 -0.00698 2.06900 A15 2.07259 0.00244 0.00000 -0.00511 -0.00548 2.06711 A16 1.55573 -0.00054 0.00000 -0.02201 -0.02205 1.53368 A17 1.58432 0.00119 0.00000 -0.00986 -0.00988 1.57444 A18 1.91612 -0.00066 0.00000 0.01903 0.01888 1.93500 A19 1.35956 -0.00038 0.00000 -0.00384 -0.00353 1.35603 A20 1.33027 0.00092 0.00000 -0.02798 -0.02780 1.30247 A21 2.35059 -0.00081 0.00000 0.02201 0.02155 2.37214 A22 2.02271 -0.00046 0.00000 0.00101 0.00078 2.02349 A23 2.08549 0.00152 0.00000 -0.00729 -0.00713 2.07837 A24 2.10238 -0.00107 0.00000 0.01078 0.01081 2.11319 A25 1.91775 0.00034 0.00000 -0.01674 -0.01681 1.90094 A26 1.56545 0.00050 0.00000 -0.00698 -0.00712 1.55834 A27 1.58593 -0.00080 0.00000 0.04177 0.04185 1.62778 A28 2.34463 0.00031 0.00000 -0.01646 -0.01688 2.32774 A29 1.38728 -0.00005 0.00000 -0.01373 -0.01388 1.37339 A30 1.31936 -0.00031 0.00000 0.04876 0.04898 1.36833 A31 0.76672 -0.00005 0.00000 0.00372 0.00365 0.77037 A32 2.09102 -0.00042 0.00000 -0.00342 -0.00356 2.08746 A33 2.09295 0.00075 0.00000 -0.00741 -0.00735 2.08561 A34 1.73230 -0.00044 0.00000 -0.02988 -0.03001 1.70229 A35 2.02141 -0.00038 0.00000 0.00429 0.00421 2.02562 A36 1.26199 0.00100 0.00000 -0.00374 -0.00370 1.25829 A37 2.05755 -0.00060 0.00000 0.05091 0.05100 2.10855 D1 2.94794 0.00021 0.00000 0.06383 0.06393 3.01186 D2 1.03500 0.00000 0.00000 0.03547 0.03554 1.07054 D3 -0.59214 -0.00014 0.00000 0.04269 0.04280 -0.54934 D4 -0.01125 -0.00004 0.00000 0.08773 0.08777 0.07651 D5 -1.92419 -0.00025 0.00000 0.05937 0.05938 -1.86481 D6 2.73186 -0.00039 0.00000 0.06660 0.06664 2.79850 D7 0.00142 0.00034 0.00000 -0.04043 -0.04035 -0.03893 D8 -2.90736 -0.00131 0.00000 0.01470 0.01466 -2.89270 D9 2.96281 0.00052 0.00000 -0.06431 -0.06421 2.89860 D10 0.05403 -0.00113 0.00000 -0.00918 -0.00919 0.04483 D11 -0.87721 -0.00141 0.00000 -0.02653 -0.02632 -0.90353 D12 -3.00266 -0.00123 0.00000 -0.01623 -0.01612 -3.01878 D13 1.25914 -0.00085 0.00000 -0.02048 -0.02040 1.23874 D14 -2.93053 -0.00019 0.00000 0.05278 0.05271 -2.87781 D15 -0.02131 0.00089 0.00000 -0.00243 -0.00244 -0.02374 D16 -1.04501 -0.00052 0.00000 0.04348 0.04343 -1.00158 D17 1.86421 0.00057 0.00000 -0.01174 -0.01172 1.85249 D18 0.61689 -0.00129 0.00000 0.07102 0.07097 0.68787 D19 -2.75707 -0.00021 0.00000 0.01580 0.01582 -2.74125 D20 3.04705 -0.00094 0.00000 -0.04224 -0.04233 3.00472 D21 -1.21355 -0.00142 0.00000 -0.04131 -0.04124 -1.25479 D22 0.93199 -0.00223 0.00000 -0.02911 -0.02904 0.90295 D23 0.91628 0.00023 0.00000 -0.05425 -0.05434 0.86194 D24 2.93886 -0.00024 0.00000 -0.05331 -0.05325 2.88562 D25 -1.19879 -0.00105 0.00000 -0.04112 -0.04105 -1.23983 D26 -0.02538 -0.00113 0.00000 0.01911 0.01896 -0.00642 D27 -0.09236 -0.00018 0.00000 0.03848 0.03809 -0.05427 D28 1.74738 -0.00049 0.00000 -0.00232 -0.00247 1.74491 D29 -1.82480 -0.00073 0.00000 -0.01846 -0.01857 -1.84337 D30 0.44120 -0.00140 0.00000 0.01846 0.01831 0.45951 D31 0.01080 -0.00027 0.00000 0.04080 0.04103 0.05183 D32 -0.05618 0.00068 0.00000 0.06017 0.06016 0.00398 D33 1.78355 0.00036 0.00000 0.01937 0.01961 1.80316 D34 -1.78862 0.00013 0.00000 0.00323 0.00350 -1.78512 D35 0.47738 -0.00055 0.00000 0.04015 0.04038 0.51776 D36 -1.78230 -0.00075 0.00000 0.03766 0.03773 -1.74457 D37 -1.84929 0.00021 0.00000 0.05702 0.05686 -1.79242 D38 -0.00955 -0.00011 0.00000 0.01623 0.01630 0.00676 D39 2.70147 -0.00034 0.00000 0.00009 0.00020 2.70166 D40 -1.31573 -0.00102 0.00000 0.03700 0.03708 -1.27865 D41 1.77566 -0.00063 0.00000 0.02520 0.02522 1.80088 D42 1.70868 0.00033 0.00000 0.04456 0.04435 1.75303 D43 -2.73477 0.00001 0.00000 0.00377 0.00379 -2.73098 D44 -0.02375 -0.00022 0.00000 -0.01237 -0.01232 -0.03607 D45 2.24224 -0.00090 0.00000 0.02455 0.02456 2.26680 Item Value Threshold Converged? Maximum Force 0.015219 0.000450 NO RMS Force 0.001975 0.000300 NO Maximum Displacement 0.081947 0.001800 NO RMS Displacement 0.023497 0.001200 NO Predicted change in Energy=-1.026375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102701 0.023110 0.194461 2 6 0 -0.179947 -0.045390 1.547729 3 6 0 2.476449 -0.015737 0.627250 4 6 0 1.420086 0.014797 -0.259434 5 1 0 1.619327 0.307040 -1.303213 6 1 0 3.489932 0.226897 0.276616 7 1 0 -1.218206 0.086612 1.887400 8 6 0 2.058822 1.722775 1.756656 9 1 0 2.870329 1.424730 2.438988 10 1 0 2.353430 2.351454 0.905351 11 6 0 0.759995 1.709807 2.215073 12 1 0 0.552829 1.409370 3.253891 13 1 0 0.012649 2.364363 1.743243 14 1 0 -0.697793 0.279772 -0.516924 15 1 0 2.454170 -0.625065 1.544130 16 1 0 0.472014 -0.591763 2.247919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384166 0.000000 3 C 2.413192 2.811512 0.000000 4 C 1.393411 2.414449 1.379508 0.000000 5 H 2.150302 3.389611 2.136710 1.102079 0.000000 6 H 3.394350 3.893312 1.099529 2.148626 2.449785 7 H 2.148225 1.100355 3.904987 3.402152 4.275534 8 C 3.025842 2.860445 2.114804 2.718416 3.400038 9 H 3.829126 3.501397 2.347867 3.372327 4.101013 10 H 3.315468 3.546196 2.386643 2.772691 3.097788 11 C 2.712905 2.099895 2.906011 3.071150 3.883883 12 H 3.388871 2.358872 3.553940 3.878198 4.808300 13 H 2.808612 2.425331 3.602864 3.392942 4.011844 14 H 1.101242 2.153297 3.387074 2.149867 2.447047 15 H 2.787677 2.697148 1.101111 2.175223 3.110168 16 H 2.175121 1.101745 2.641237 2.748377 3.838582 6 7 8 9 10 6 H 0.000000 7 H 4.978038 0.000000 8 C 2.544847 3.665110 0.000000 9 H 2.548443 4.337156 1.101342 0.000000 10 H 2.490117 4.341717 1.098522 1.864952 0.000000 11 C 3.661857 2.579808 1.377413 2.141242 2.160120 12 H 4.346146 2.598759 2.146614 2.456646 3.105693 13 H 4.337194 2.593055 2.144444 3.087606 2.486260 14 H 4.262574 2.467573 3.853615 4.772823 3.952808 15 H 1.845327 3.756416 2.390360 2.274998 3.045956 16 H 3.696494 1.856612 2.848927 3.139214 3.742290 11 12 13 14 15 11 C 0.000000 12 H 1.101056 0.000000 13 H 1.099815 1.867047 0.000000 14 H 3.410859 4.130266 3.155726 0.000000 15 H 2.961760 3.267615 3.864887 3.873183 0.000000 16 H 2.319749 2.241215 3.033874 3.126081 2.103657 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 -1.150018 0.855976 -0.285213 2 6 0 -0.179167 1.434812 0.513733 3 6 0 -0.569872 -1.349404 0.504232 4 6 0 -1.356146 -0.522026 -0.270533 5 1 0 -1.957612 -0.973159 -1.076321 6 1 0 -0.574071 -2.433653 0.321612 7 1 0 0.047670 2.504873 0.394165 8 6 0 1.340953 -0.861616 -0.259445 9 1 0 1.774426 -1.470699 0.549302 10 1 0 1.109146 -1.395132 -1.191312 11 6 0 1.539399 0.501401 -0.251013 12 1 0 2.131013 0.959920 0.556500 13 1 0 1.498502 1.060444 -1.197264 14 1 0 -1.630531 1.451929 -1.076845 15 1 0 -0.244338 -1.067672 1.517692 16 1 0 0.094905 1.008290 1.491897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4153058 3.8664275 2.4684545 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 125.2899507050 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= 9.038816 Diff= 0.470D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.506543 Diff=-0.553D+01 RMSDP= 0.624D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.114092 Diff=-0.392D+00 RMSDP= 0.287D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.056201 Diff=-0.579D-01 RMSDP= 0.394D-03. It= 5 PL= 0.632D-03 DiagD=F ESCF= 3.070379 Diff= 0.142D-01 RMSDP= 0.191D-03. It= 6 PL= 0.290D-03 DiagD=F ESCF= 3.070136 Diff=-0.243D-03 RMSDP= 0.172D-03. It= 7 PL= 0.548D-04 DiagD=F ESCF= 3.069999 Diff=-0.137D-03 RMSDP= 0.119D-04. It= 8 PL= 0.276D-04 DiagD=F ESCF= 3.070057 Diff= 0.579D-04 RMSDP= 0.665D-05. It= 9 PL= 0.143D-04 DiagD=F ESCF= 3.070057 Diff=-0.270D-06 RMSDP= 0.829D-05. It= 10 PL= 0.206D-05 DiagD=F ESCF= 3.070057 Diff=-0.270D-06 RMSDP= 0.119D-05. It= 11 PL= 0.130D-05 DiagD=F ESCF= 3.070057 Diff= 0.126D-06 RMSDP= 0.888D-06. 3-point extrapolation. It= 12 PL= 0.852D-06 DiagD=F ESCF= 3.070057 Diff=-0.392D-08 RMSDP= 0.184D-05. It= 13 PL= 0.293D-05 DiagD=F ESCF= 3.070057 Diff=-0.300D-08 RMSDP= 0.109D-05. It= 14 PL= 0.104D-05 DiagD=F ESCF= 3.070057 Diff= 0.562D-08 RMSDP= 0.820D-06. It= 15 PL= 0.685D-06 DiagD=F ESCF= 3.070057 Diff=-0.334D-08 RMSDP= 0.185D-05. It= 16 PL= 0.109D-06 DiagD=F ESCF= 3.070057 Diff=-0.105D-07 RMSDP= 0.165D-06. 4-point extrapolation. It= 17 PL= 0.704D-07 DiagD=F ESCF= 3.070057 Diff= 0.630D-08 RMSDP= 0.126D-06. It= 18 PL= 0.553D-07 DiagD=F ESCF= 3.070057 Diff= 0.352D-09 RMSDP= 0.325D-06. It= 19 PL= 0.320D-07 DiagD=F ESCF= 3.070057 Diff=-0.768D-09 RMSDP= 0.142D-07. Energy= 0.112824717180 NIter= 20. Dipole moment= 0.243259 -0.031315 0.034155 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002740423 -0.001158370 0.002934819 2 6 -0.002456431 -0.000203402 -0.001034754 3 6 0.005822506 -0.002684687 0.002343679 4 6 0.001049153 0.009584322 -0.001708047 5 1 -0.001013709 -0.002939145 -0.001826291 6 1 0.000609842 -0.001199048 -0.000902835 7 1 0.001312103 0.001112951 0.000881980 8 6 0.008682764 -0.003846752 -0.000824503 9 1 0.001181272 0.002523810 0.000139349 10 1 -0.000391506 0.001529899 0.000739764 11 6 -0.006355722 0.000647247 0.000385283 12 1 -0.000679717 0.002142740 0.000496105 13 1 -0.001307809 -0.001145296 0.000593185 14 1 -0.000606973 -0.002043973 -0.000428548 15 1 -0.001601661 0.000474153 -0.000239529 16 1 -0.001503689 -0.002794449 -0.001549658 ------------------------------------------------------------------- Cartesian Forces: Max 0.009584322 RMS 0.002730357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009544343 RMS 0.001423003 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 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.09308 -0.00034 0.00853 0.00987 0.01074 Eigenvalues --- 0.01162 0.01278 0.01844 0.02073 0.02386 Eigenvalues --- 0.02672 0.02961 0.03237 0.03771 0.03835 Eigenvalues --- 0.04695 0.05340 0.05938 0.06138 0.06468 Eigenvalues --- 0.07029 0.07642 0.08334 0.08534 0.09252 Eigenvalues --- 0.10082 0.15093 0.17925 0.24085 0.29170 Eigenvalues --- 0.30984 0.31108 0.31800 0.32435 0.33981 Eigenvalues --- 0.35582 0.35879 0.36933 0.39760 0.41235 Eigenvalues --- 0.49883 0.528691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15010 0.15680 0.00341 -0.00901 0.47430 R6 R7 R8 R9 R10 1 0.00444 -0.06980 -0.01392 0.51007 -0.00122 R11 R12 R13 R14 R15 1 0.00278 0.26795 0.19157 -0.00112 -0.00094 R16 R17 R18 R19 A1 1 -0.12201 -0.00137 -0.00094 0.17411 0.02206 A2 A3 A4 A5 A6 1 0.01090 -0.04156 0.03385 0.00915 0.07761 A7 A8 A9 A10 A11 1 -0.00712 0.04829 -0.02481 0.04535 -0.00696 A12 A13 A14 A15 A16 1 -0.08665 0.00229 -0.04656 0.03482 -0.07020 A17 A18 A19 A20 A21 1 -0.06212 0.00311 -0.06233 -0.04996 -0.01739 A22 A23 A24 A25 A26 1 -0.02826 0.04290 0.03180 -0.03397 -0.05096 A27 A28 A29 A30 A31 1 -0.03761 -0.03903 -0.04898 -0.03817 -0.03540 A32 A33 A34 A35 A36 1 0.03634 0.03765 -0.00002 -0.02373 -0.04644 A37 D1 D2 D3 D4 1 -0.06785 -0.13778 0.01513 0.14863 -0.08452 D5 D6 D7 D8 D9 1 0.06839 0.20189 0.02806 0.05981 -0.01865 D10 D11 D12 D13 D14 1 0.01309 -0.00957 -0.02204 0.00518 0.10565 D15 D16 D17 D18 D19 1 0.06088 -0.02476 -0.06953 -0.13417 -0.17894 D20 D21 D22 D23 D24 1 0.00558 -0.01927 -0.01205 -0.01925 -0.04410 D25 D26 D27 D28 D29 1 -0.03688 0.00609 0.00710 -0.06220 0.05727 D30 D31 D32 D33 D34 1 -0.00771 0.00475 0.00577 -0.06353 0.05594 D35 D36 D37 D38 D39 1 -0.00904 0.07064 0.07165 0.00235 0.12182 D40 D41 D42 D43 D44 1 0.05684 -0.05446 -0.05344 -0.12274 -0.00327 D45 1 -0.06825 RFO step: Lambda0=7.959205596D-06 Lambda=-2.48573151D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.02174749 RMS(Int)= 0.00060608 Iteration 2 RMS(Cart)= 0.00052054 RMS(Int)= 0.00030701 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00030701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61570 -0.00093 0.00000 -0.00894 -0.00892 2.60678 R2 2.63317 0.00471 0.00000 -0.00012 0.00003 2.63320 R3 2.08105 0.00024 0.00000 0.00048 0.00048 2.08153 R4 2.07937 -0.00075 0.00000 -0.00142 -0.00128 2.07809 R5 3.96823 0.00027 0.00000 0.01518 0.01523 3.98346 R6 2.08200 -0.00037 0.00000 -0.00093 -0.00087 2.08113 R7 2.60689 0.00499 0.00000 0.00471 0.00484 2.61173 R8 2.07781 0.00001 0.00000 -0.00140 -0.00121 2.07660 R9 3.99640 -0.00024 0.00000 0.01953 0.01952 4.01592 R10 2.08080 -0.00043 0.00000 -0.00058 -0.00058 2.08021 R11 2.08263 0.00077 0.00000 -0.00073 -0.00073 2.08190 R12 4.80906 0.00136 0.00000 0.07365 0.07345 4.88251 R13 4.87513 -0.00037 0.00000 -0.02259 -0.02274 4.85239 R14 2.08123 0.00027 0.00000 -0.00152 -0.00152 2.07971 R15 2.07591 0.00020 0.00000 0.00187 0.00187 2.07778 R16 2.60293 0.00954 0.00000 -0.00143 -0.00158 2.60136 R17 2.08069 0.00001 0.00000 -0.00099 -0.00099 2.07970 R18 2.07835 -0.00005 0.00000 0.00088 0.00088 2.07922 R19 4.38369 0.00175 0.00000 0.07611 0.07617 4.45986 A1 2.10742 0.00115 0.00000 0.00456 0.00477 2.11218 A2 2.08825 -0.00043 0.00000 0.00083 0.00044 2.08868 A3 2.06941 -0.00061 0.00000 0.00056 0.00024 2.06965 A4 2.08121 0.00106 0.00000 0.00759 0.00749 2.08870 A5 1.74969 -0.00074 0.00000 -0.00745 -0.00752 1.74217 A6 2.12357 -0.00098 0.00000 -0.00570 -0.00565 2.11792 A7 2.00608 -0.00015 0.00000 -0.00380 -0.00375 2.00233 A8 2.08975 0.00076 0.00000 0.00459 0.00486 2.09461 A9 1.74553 -0.00133 0.00000 -0.01618 -0.01604 1.72949 A10 2.13172 -0.00082 0.00000 -0.01225 -0.01261 2.11910 A11 1.98920 0.00015 0.00000 0.01090 0.01085 2.00005 A12 1.57702 0.00020 0.00000 -0.02435 -0.02493 1.55209 A13 2.11149 0.00052 0.00000 0.00343 0.00258 2.11407 A14 2.06900 -0.00123 0.00000 0.00013 -0.00158 2.06743 A15 2.06711 0.00136 0.00000 0.02033 0.01884 2.08595 A16 1.53368 0.00064 0.00000 0.02780 0.02758 1.56126 A17 1.57444 0.00074 0.00000 0.00671 0.00669 1.58112 A18 1.93500 -0.00061 0.00000 -0.00957 -0.00964 1.92537 A19 1.35603 0.00030 0.00000 0.00995 0.01043 1.36646 A20 1.30247 0.00096 0.00000 0.02460 0.02466 1.32713 A21 2.37214 -0.00083 0.00000 -0.01851 -0.01876 2.35339 A22 2.02349 -0.00048 0.00000 -0.01290 -0.01319 2.01030 A23 2.07837 0.00096 0.00000 0.01576 0.01572 2.09409 A24 2.11319 -0.00079 0.00000 -0.01282 -0.01277 2.10042 A25 1.90094 0.00087 0.00000 0.01064 0.01049 1.91143 A26 1.55834 0.00015 0.00000 0.02320 0.02305 1.58139 A27 1.62778 -0.00088 0.00000 -0.02987 -0.02981 1.59797 A28 2.32774 0.00079 0.00000 0.01426 0.01405 2.34179 A29 1.37339 -0.00034 0.00000 0.01610 0.01580 1.38920 A30 1.36833 -0.00065 0.00000 -0.03120 -0.03106 1.33728 A31 0.77037 -0.00032 0.00000 -0.00337 -0.00356 0.76680 A32 2.08746 0.00019 0.00000 0.00715 0.00685 2.09432 A33 2.08561 0.00070 0.00000 0.00284 0.00294 2.08855 A34 1.70229 0.00048 0.00000 0.01605 0.01605 1.71834 A35 2.02562 -0.00105 0.00000 -0.01265 -0.01251 2.01311 A36 1.25829 0.00086 0.00000 0.03117 0.03110 1.28939 A37 2.10855 -0.00111 0.00000 -0.03793 -0.03804 2.07051 D1 3.01186 -0.00077 0.00000 -0.04135 -0.04128 2.97058 D2 1.07054 -0.00059 0.00000 -0.01324 -0.01302 1.05753 D3 -0.54934 -0.00098 0.00000 -0.04742 -0.04733 -0.59667 D4 0.07651 -0.00132 0.00000 -0.07480 -0.07474 0.00177 D5 -1.86481 -0.00114 0.00000 -0.04669 -0.04647 -1.91128 D6 2.79850 -0.00153 0.00000 -0.08087 -0.08079 2.71770 D7 -0.03893 0.00084 0.00000 0.02443 0.02441 -0.01452 D8 -2.89270 -0.00195 0.00000 -0.07321 -0.07277 -2.96547 D9 2.89860 0.00141 0.00000 0.05755 0.05753 2.95613 D10 0.04483 -0.00139 0.00000 -0.04009 -0.03965 0.00518 D11 -0.90353 -0.00012 0.00000 0.00650 0.00657 -0.89696 D12 -3.01878 -0.00056 0.00000 -0.01235 -0.01252 -3.03130 D13 1.23874 0.00050 0.00000 -0.00059 -0.00049 1.23826 D14 -2.87781 -0.00154 0.00000 -0.05816 -0.05860 -2.93641 D15 -0.02374 0.00083 0.00000 0.03613 0.03629 0.01255 D16 -1.00158 -0.00101 0.00000 -0.02676 -0.02690 -1.02847 D17 1.85249 0.00136 0.00000 0.06754 0.06799 1.92049 D18 0.68787 -0.00185 0.00000 -0.06984 -0.06991 0.61795 D19 -2.74125 0.00052 0.00000 0.02446 0.02498 -2.71627 D20 3.00472 0.00025 0.00000 0.03878 0.03899 3.04372 D21 -1.25479 -0.00027 0.00000 0.02521 0.02556 -1.22923 D22 0.90295 -0.00095 0.00000 0.01172 0.01211 0.91506 D23 0.86194 0.00121 0.00000 0.05847 0.05829 0.92023 D24 2.88562 0.00069 0.00000 0.04490 0.04485 2.93047 D25 -1.23983 0.00000 0.00000 0.03141 0.03141 -1.20842 D26 -0.00642 0.00000 0.00000 -0.00852 -0.00865 -0.01507 D27 -0.05427 0.00052 0.00000 -0.01479 -0.01496 -0.06923 D28 1.74491 0.00083 0.00000 0.03019 0.03015 1.77506 D29 -1.84337 0.00016 0.00000 0.02034 0.02023 -1.82314 D30 0.45951 -0.00042 0.00000 -0.01435 -0.01454 0.44496 D31 0.05183 0.00009 0.00000 -0.02443 -0.02435 0.02748 D32 0.00398 0.00061 0.00000 -0.03069 -0.03066 -0.02668 D33 1.80316 0.00092 0.00000 0.01428 0.01445 1.81761 D34 -1.78512 0.00025 0.00000 0.00443 0.00453 -1.78059 D35 0.51776 -0.00033 0.00000 -0.03026 -0.03024 0.48751 D36 -1.74457 -0.00088 0.00000 -0.04458 -0.04454 -1.78911 D37 -1.79242 -0.00036 0.00000 -0.05085 -0.05085 -1.84327 D38 0.00676 -0.00005 0.00000 -0.00588 -0.00574 0.00102 D39 2.70166 -0.00071 0.00000 -0.01572 -0.01566 2.68600 D40 -1.27865 -0.00129 0.00000 -0.05041 -0.05043 -1.32908 D41 1.80088 0.00009 0.00000 -0.01360 -0.01360 1.78728 D42 1.75303 0.00061 0.00000 -0.01986 -0.01991 1.73312 D43 -2.73098 0.00092 0.00000 0.02511 0.02520 -2.70578 D44 -0.03607 0.00025 0.00000 0.01527 0.01528 -0.02079 D45 2.26680 -0.00033 0.00000 -0.01943 -0.01949 2.24731 Item Value Threshold Converged? Maximum Force 0.009544 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 0.086387 0.001800 NO RMS Displacement 0.021770 0.001200 NO Predicted change in Energy=-1.290395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105016 0.036308 0.194288 2 6 0 -0.182490 -0.050198 1.540666 3 6 0 2.483061 -0.013906 0.624634 4 6 0 1.422453 0.045804 -0.259483 5 1 0 1.611236 0.284557 -1.318296 6 1 0 3.504270 0.187647 0.272407 7 1 0 -1.214068 0.105884 1.888189 8 6 0 2.066862 1.729312 1.766634 9 1 0 2.894742 1.470444 2.443969 10 1 0 2.341759 2.367170 0.914285 11 6 0 0.769032 1.701980 2.224738 12 1 0 0.559717 1.422236 3.268336 13 1 0 0.009077 2.337530 1.746036 14 1 0 -0.700666 0.262702 -0.521894 15 1 0 2.426353 -0.608222 1.549479 16 1 0 0.450432 -0.636475 2.225149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379448 0.000000 3 C 2.417192 2.818793 0.000000 4 C 1.393427 2.413627 1.382070 0.000000 5 H 2.149008 3.391633 2.150381 1.101692 0.000000 6 H 3.403518 3.906053 1.098888 2.153367 2.474531 7 H 2.148051 1.099676 3.908923 3.401081 4.277360 8 C 3.031069 2.877030 2.125134 2.711939 3.436816 9 H 3.860101 3.549319 2.383852 3.392032 4.148295 10 H 3.309733 3.550753 2.402787 2.758911 3.139325 11 C 2.708895 2.107955 2.905596 3.056343 3.907875 12 H 3.402546 2.388258 3.570842 3.883862 4.841197 13 H 2.777184 2.404188 3.592686 3.357342 4.021410 14 H 1.101496 2.149550 3.395167 2.150242 2.445327 15 H 2.764158 2.667870 1.100802 2.169772 3.112170 16 H 2.167105 1.101285 2.660981 2.753857 3.840803 6 7 8 9 10 6 H 0.000000 7 H 4.988000 0.000000 8 C 2.583715 3.662622 0.000000 9 H 2.594759 4.365001 1.100536 0.000000 10 H 2.552207 4.325021 1.099513 1.857374 0.000000 11 C 3.685963 2.567776 1.376579 2.149491 2.152494 12 H 4.378377 2.604592 2.149626 2.476741 3.100020 13 H 4.360040 2.548831 2.145888 3.092896 2.476710 14 H 4.279957 2.469144 3.879114 4.814763 3.968343 15 H 1.851006 3.725230 2.374964 2.310920 3.043613 16 H 3.717298 1.853429 2.901729 3.234446 3.783829 11 12 13 14 15 11 C 0.000000 12 H 1.100529 0.000000 13 H 1.100278 1.859668 0.000000 14 H 3.431548 4.159198 3.154704 0.000000 15 H 2.922279 3.249855 3.815667 3.850629 0.000000 16 H 2.360058 2.310513 3.044511 3.111236 2.088443 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 -1.184917 0.801352 -0.288735 2 6 0 -0.254719 1.430061 0.512723 3 6 0 -0.508716 -1.377264 0.510766 4 6 0 -1.316507 -0.585839 -0.283740 5 1 0 -1.947414 -1.056045 -1.054834 6 1 0 -0.489893 -2.466038 0.363212 7 1 0 -0.055585 2.502999 0.376947 8 6 0 1.386625 -0.802931 -0.259960 9 1 0 1.874910 -1.409361 0.517858 10 1 0 1.176442 -1.330640 -1.201382 11 6 0 1.513517 0.567698 -0.244341 12 1 0 2.103935 1.056615 0.545299 13 1 0 1.423078 1.133694 -1.183532 14 1 0 -1.719655 1.378648 -1.059501 15 1 0 -0.181189 -1.044288 1.507570 16 1 0 0.003676 1.035956 1.508083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4006738 3.8607807 2.4626046 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 125.1672769495 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= 8.863825 Diff= 0.453D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.444103 Diff=-0.542D+01 RMSDP= 0.593D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.077695 Diff=-0.366D+00 RMSDP= 0.256D-02. It= 4 PL= 0.134D-02 DiagD=F ESCF= 3.029280 Diff=-0.484D-01 RMSDP= 0.315D-03. It= 5 PL= 0.571D-03 DiagD=F ESCF= 3.041616 Diff= 0.123D-01 RMSDP= 0.177D-03. It= 6 PL= 0.256D-03 DiagD=F ESCF= 3.041433 Diff=-0.183D-03 RMSDP= 0.204D-03. It= 7 PL= 0.750D-04 DiagD=F ESCF= 3.041268 Diff=-0.165D-03 RMSDP= 0.550D-04. It= 8 PL= 0.447D-04 DiagD=F ESCF= 3.041314 Diff= 0.456D-04 RMSDP= 0.415D-04. 3-point extrapolation. It= 9 PL= 0.280D-04 DiagD=F ESCF= 3.041305 Diff=-0.853D-05 RMSDP= 0.862D-04. It= 10 PL= 0.953D-04 DiagD=F ESCF= 3.041299 Diff=-0.653D-05 RMSDP= 0.510D-04. It= 11 PL= 0.335D-04 DiagD=F ESCF= 3.041311 Diff= 0.122D-04 RMSDP= 0.384D-04. It= 12 PL= 0.219D-04 DiagD=F ESCF= 3.041304 Diff=-0.730D-05 RMSDP= 0.868D-04. It= 13 PL= 0.308D-05 DiagD=F ESCF= 3.041280 Diff=-0.231D-04 RMSDP= 0.780D-05. 4-point extrapolation. It= 14 PL= 0.232D-05 DiagD=F ESCF= 3.041294 Diff= 0.138D-04 RMSDP= 0.595D-05. It= 15 PL= 0.306D-05 DiagD=F ESCF= 3.041295 Diff= 0.443D-06 RMSDP= 0.290D-04. It= 16 PL= 0.154D-05 DiagD=F ESCF= 3.041292 Diff=-0.310D-05 RMSDP= 0.365D-05. It= 17 PL= 0.106D-05 DiagD=F ESCF= 3.041294 Diff= 0.234D-05 RMSDP= 0.273D-05. 3-point extrapolation. It= 18 PL= 0.820D-06 DiagD=F ESCF= 3.041294 Diff=-0.371D-07 RMSDP= 0.679D-05. It= 19 PL= 0.326D-05 DiagD=F ESCF= 3.041294 Diff=-0.178D-07 RMSDP= 0.319D-05. It= 20 PL= 0.955D-06 DiagD=F ESCF= 3.041294 Diff= 0.353D-07 RMSDP= 0.240D-05. It= 21 PL= 0.728D-06 DiagD=F ESCF= 3.041294 Diff=-0.286D-07 RMSDP= 0.717D-05. It= 22 PL= 0.216D-06 DiagD=F ESCF= 3.041294 Diff=-0.146D-06 RMSDP= 0.793D-07. It= 23 PL= 0.137D-06 DiagD=F ESCF= 3.041294 Diff= 0.108D-06 RMSDP= 0.607D-07. Energy= 0.111767678969 NIter= 24. Dipole moment= 0.215624 -0.018503 0.049796 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002883496 -0.001018912 -0.001866958 2 6 -0.002760385 -0.000470917 0.003998767 3 6 0.000505568 -0.000472964 -0.000118437 4 6 0.004417851 0.001603321 -0.001469556 5 1 0.000103603 -0.000179349 -0.000375393 6 1 -0.000022897 -0.000026276 -0.000121704 7 1 0.000360929 0.000170636 0.000452026 8 6 0.008379148 -0.000448330 -0.001894837 9 1 0.000274207 0.000241605 0.000049775 10 1 -0.000093500 0.000307254 -0.000009675 11 6 -0.006568477 0.000707705 0.001645861 12 1 -0.000329413 0.000060041 0.000037235 13 1 -0.000664641 -0.000538637 0.000229577 14 1 -0.000213743 0.000000089 -0.000309230 15 1 -0.000234144 0.000217875 -0.000065551 16 1 -0.000270610 -0.000153142 -0.000181900 ------------------------------------------------------------------- Cartesian Forces: Max 0.008379148 RMS 0.001957068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008561344 RMS 0.001111565 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 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.09184 -0.00672 0.00495 0.00966 0.01073 Eigenvalues --- 0.01237 0.01422 0.02032 0.02108 0.02436 Eigenvalues --- 0.02704 0.02960 0.03248 0.03789 0.03873 Eigenvalues --- 0.04714 0.05340 0.05986 0.06159 0.06600 Eigenvalues --- 0.07203 0.07679 0.08395 0.08573 0.09267 Eigenvalues --- 0.10105 0.15111 0.17975 0.24119 0.29298 Eigenvalues --- 0.30984 0.31109 0.31875 0.32556 0.33986 Eigenvalues --- 0.35614 0.35944 0.37001 0.39859 0.41251 Eigenvalues --- 0.53139 0.537451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15599 0.14111 0.00360 -0.00809 0.47409 R6 R7 R8 R9 R10 1 0.00048 -0.07130 -0.01683 0.50087 -0.00043 R11 R12 R13 R14 R15 1 0.00243 0.25604 0.19240 -0.00023 -0.00034 R16 R17 R18 R19 A1 1 -0.14509 -0.00100 -0.00008 0.15503 0.02090 A2 A3 A4 A5 A6 1 0.01083 -0.03821 0.03064 0.01321 0.08279 A7 A8 A9 A10 A11 1 -0.00592 0.05119 -0.02430 0.04184 -0.00720 A12 A13 A14 A15 A16 1 -0.08478 0.00355 -0.04298 0.03160 -0.07370 A17 A18 A19 A20 A21 1 -0.06626 0.00400 -0.06757 -0.05650 -0.01286 A22 A23 A24 A25 A26 1 -0.02861 0.04443 0.03637 -0.03308 -0.05187 A27 A28 A29 A30 A31 1 -0.04493 -0.04013 -0.04750 -0.04512 -0.03403 A32 A33 A34 A35 A36 1 0.04055 0.03681 0.00243 -0.02329 -0.05268 A37 D1 D2 D3 D4 1 -0.07151 -0.14138 0.00745 0.15028 -0.09385 D5 D6 D7 D8 D9 1 0.05497 0.19781 0.03344 0.07702 -0.00891 D10 D11 D12 D13 D14 1 0.03467 -0.00223 -0.01639 0.00984 0.10860 D15 D16 D17 D18 D19 1 0.05651 -0.02599 -0.07807 -0.13339 -0.18548 D20 D21 D22 D23 D24 1 0.00837 -0.02037 -0.00916 -0.01730 -0.04604 D25 D26 D27 D28 D29 1 -0.03483 0.00051 -0.00118 -0.06681 0.06066 D30 D31 D32 D33 D34 1 -0.00779 -0.00153 -0.00322 -0.06886 0.05861 D35 D36 D37 D38 D39 1 -0.00984 0.06840 0.06671 0.00107 0.12855 D40 D41 D42 D43 D44 1 0.06009 -0.06198 -0.06367 -0.12931 -0.00184 D45 1 -0.07029 RFO step: Lambda0=7.809308747D-06 Lambda=-6.79721761D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.033 Iteration 1 RMS(Cart)= 0.02414375 RMS(Int)= 0.00042078 Iteration 2 RMS(Cart)= 0.00040713 RMS(Int)= 0.00017556 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60678 0.00414 0.00000 0.00733 0.00738 2.61416 R2 2.63320 0.00535 0.00000 0.01429 0.01446 2.64766 R3 2.08153 0.00036 0.00000 -0.00057 -0.00057 2.08095 R4 2.07809 -0.00028 0.00000 -0.00104 -0.00089 2.07720 R5 3.98346 0.00019 0.00000 -0.02129 -0.02160 3.96186 R6 2.08113 -0.00027 0.00000 0.00190 0.00217 2.08330 R7 2.61173 0.00059 0.00000 -0.00055 -0.00043 2.61130 R8 2.07660 0.00004 0.00000 0.00131 0.00141 2.07801 R9 4.01592 0.00010 0.00000 0.03115 0.03102 4.04694 R10 2.08021 -0.00016 0.00000 -0.00070 -0.00070 2.07952 R11 2.08190 0.00034 0.00000 0.00012 0.00012 2.08202 R12 4.88251 -0.00002 0.00000 0.04035 0.04039 4.92291 R13 4.85239 0.00010 0.00000 -0.02092 -0.02085 4.83155 R14 2.07971 0.00018 0.00000 -0.00106 -0.00106 2.07865 R15 2.07778 0.00016 0.00000 -0.00042 -0.00042 2.07736 R16 2.60136 0.00856 0.00000 0.01880 0.01863 2.61999 R17 2.07970 0.00008 0.00000 -0.00071 -0.00071 2.07899 R18 2.07922 0.00005 0.00000 -0.00070 -0.00070 2.07853 R19 4.45986 0.00030 0.00000 0.02645 0.02636 4.48622 A1 2.11218 0.00022 0.00000 -0.00239 -0.00254 2.10964 A2 2.08868 -0.00001 0.00000 0.00214 0.00216 2.09084 A3 2.06965 -0.00024 0.00000 -0.00197 -0.00196 2.06769 A4 2.08870 0.00064 0.00000 0.00456 0.00455 2.09325 A5 1.74217 -0.00062 0.00000 -0.01238 -0.01283 1.72934 A6 2.11792 -0.00038 0.00000 -0.00835 -0.00825 2.10967 A7 2.00233 -0.00011 0.00000 -0.00047 -0.00053 2.00180 A8 2.09461 0.00013 0.00000 -0.00088 -0.00088 2.09373 A9 1.72949 0.00007 0.00000 -0.00256 -0.00266 1.72683 A10 2.11910 -0.00002 0.00000 0.00485 0.00476 2.12386 A11 2.00005 -0.00008 0.00000 -0.00099 -0.00091 1.99915 A12 1.55209 -0.00008 0.00000 -0.01153 -0.01152 1.54057 A13 2.11407 0.00041 0.00000 0.00129 0.00114 2.11520 A14 2.06743 -0.00013 0.00000 -0.00380 -0.00390 2.06352 A15 2.08595 -0.00023 0.00000 0.00680 0.00674 2.09269 A16 1.56126 0.00025 0.00000 0.00721 0.00731 1.56857 A17 1.58112 0.00000 0.00000 -0.01919 -0.01908 1.56205 A18 1.92537 -0.00016 0.00000 0.00680 0.00645 1.93181 A19 1.36646 0.00010 0.00000 0.01824 0.01830 1.38475 A20 1.32713 0.00008 0.00000 -0.02541 -0.02524 1.30190 A21 2.35339 -0.00014 0.00000 0.00130 0.00066 2.35405 A22 2.01030 -0.00005 0.00000 -0.00253 -0.00255 2.00775 A23 2.09409 0.00010 0.00000 0.00361 0.00365 2.09774 A24 2.10042 -0.00008 0.00000 0.00065 0.00065 2.10107 A25 1.91143 0.00031 0.00000 -0.00821 -0.00850 1.90293 A26 1.58139 -0.00027 0.00000 0.00837 0.00834 1.58973 A27 1.59797 -0.00023 0.00000 0.01557 0.01582 1.61379 A28 2.34179 0.00023 0.00000 -0.00405 -0.00491 2.33688 A29 1.38920 -0.00029 0.00000 -0.01059 -0.01040 1.37879 A30 1.33728 -0.00025 0.00000 0.02844 0.02882 1.36609 A31 0.76680 -0.00017 0.00000 0.00063 0.00063 0.76743 A32 2.09432 0.00025 0.00000 -0.00108 -0.00094 2.09338 A33 2.08855 0.00019 0.00000 -0.00226 -0.00232 2.08623 A34 1.71834 0.00037 0.00000 -0.02742 -0.02732 1.69101 A35 2.01311 -0.00041 0.00000 -0.00336 -0.00351 2.00959 A36 1.28939 -0.00014 0.00000 0.02863 0.02876 1.31816 A37 2.07051 -0.00037 0.00000 0.01873 0.01833 2.08884 D1 2.97058 -0.00045 0.00000 0.03422 0.03396 3.00454 D2 1.05753 -0.00036 0.00000 0.04142 0.04131 1.09883 D3 -0.59667 -0.00005 0.00000 0.02255 0.02252 -0.57415 D4 0.00177 -0.00027 0.00000 0.04943 0.04929 0.05107 D5 -1.91128 -0.00018 0.00000 0.05663 0.05664 -1.85464 D6 2.71770 0.00013 0.00000 0.03775 0.03786 2.75556 D7 -0.01452 0.00024 0.00000 -0.02789 -0.02788 -0.04240 D8 -2.96547 -0.00008 0.00000 -0.05428 -0.05413 -3.01960 D9 2.95613 0.00008 0.00000 -0.04253 -0.04262 2.91352 D10 0.00518 -0.00024 0.00000 -0.06893 -0.06886 -0.06368 D11 -0.89696 0.00052 0.00000 -0.04554 -0.04535 -0.94231 D12 -3.03130 0.00028 0.00000 -0.04600 -0.04583 -3.07713 D13 1.23826 0.00070 0.00000 -0.04332 -0.04322 1.19504 D14 -2.93641 -0.00026 0.00000 0.02040 0.02053 -2.91589 D15 0.01255 0.00008 0.00000 0.04593 0.04605 0.05860 D16 -1.02847 -0.00025 0.00000 0.02652 0.02664 -1.00183 D17 1.92049 0.00008 0.00000 0.05205 0.05216 1.97265 D18 0.61795 -0.00031 0.00000 0.01221 0.01221 0.63016 D19 -2.71627 0.00002 0.00000 0.03774 0.03773 -2.67854 D20 3.04372 0.00020 0.00000 -0.02639 -0.02640 3.01732 D21 -1.22923 0.00015 0.00000 -0.02876 -0.02885 -1.25808 D22 0.91506 0.00002 0.00000 -0.03492 -0.03506 0.88000 D23 0.92023 0.00023 0.00000 -0.02908 -0.02906 0.89117 D24 2.93047 0.00017 0.00000 -0.03145 -0.03151 2.89896 D25 -1.20842 0.00004 0.00000 -0.03761 -0.03773 -1.24615 D26 -0.01507 0.00026 0.00000 0.04182 0.04201 0.02694 D27 -0.06923 0.00024 0.00000 0.06851 0.06860 -0.00063 D28 1.77506 0.00026 0.00000 0.04630 0.04631 1.82137 D29 -1.82314 0.00025 0.00000 0.02892 0.02904 -1.79410 D30 0.44496 0.00021 0.00000 0.02856 0.02843 0.47339 D31 0.02748 0.00017 0.00000 0.06175 0.06182 0.08931 D32 -0.02668 0.00015 0.00000 0.08844 0.08841 0.06173 D33 1.81761 0.00017 0.00000 0.06623 0.06613 1.88373 D34 -1.78059 0.00016 0.00000 0.04885 0.04885 -1.73174 D35 0.48751 0.00012 0.00000 0.04848 0.04824 0.53575 D36 -1.78911 0.00000 0.00000 0.02644 0.02660 -1.76251 D37 -1.84327 -0.00001 0.00000 0.05313 0.05319 -1.79008 D38 0.00102 0.00000 0.00000 0.03092 0.03090 0.03192 D39 2.68600 -0.00001 0.00000 0.01354 0.01363 2.69963 D40 -1.32908 -0.00005 0.00000 0.01318 0.01302 -1.31606 D41 1.78728 0.00010 0.00000 0.02248 0.02256 1.80984 D42 1.73312 0.00008 0.00000 0.04917 0.04915 1.78227 D43 -2.70578 0.00010 0.00000 0.02696 0.02686 -2.67891 D44 -0.02079 0.00009 0.00000 0.00958 0.00959 -0.01120 D45 2.24731 0.00005 0.00000 0.00922 0.00898 2.25629 Item Value Threshold Converged? Maximum Force 0.008561 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.103460 0.001800 NO RMS Displacement 0.024183 0.001200 NO Predicted change in Energy=-5.263480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103577 0.050208 0.201231 2 6 0 -0.172724 -0.054896 1.552631 3 6 0 2.492338 -0.017514 0.610103 4 6 0 1.424753 0.043720 -0.265112 5 1 0 1.601329 0.246894 -1.333480 6 1 0 3.510253 0.190980 0.250132 7 1 0 -1.201802 0.080980 1.914278 8 6 0 2.063023 1.723425 1.781024 9 1 0 2.877160 1.457059 2.471078 10 1 0 2.360616 2.355716 0.932444 11 6 0 0.746870 1.708317 2.216598 12 1 0 0.517678 1.458493 3.263209 13 1 0 0.002032 2.342390 1.713638 14 1 0 -0.700181 0.317450 -0.502458 15 1 0 2.447448 -0.610446 1.536046 16 1 0 0.474416 -0.650004 2.217776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383355 0.000000 3 C 2.424447 2.827068 0.000000 4 C 1.401080 2.421951 1.381842 0.000000 5 H 2.153435 3.401173 2.154373 1.101758 0.000000 6 H 3.409934 3.914241 1.099636 2.153247 2.480916 7 H 2.153948 1.099205 3.918832 3.413198 4.293367 8 C 3.022388 2.865860 2.141550 2.723136 3.477562 9 H 3.850220 3.525811 2.405343 3.404959 4.191289 10 H 3.308212 3.551548 2.398640 2.766823 3.187171 11 C 2.687909 2.096526 2.933594 3.064195 3.933053 12 H 3.395653 2.386017 3.621719 3.908122 4.875636 13 H 2.748051 2.409033 3.603964 3.350145 4.029117 14 H 1.101192 2.154123 3.397377 2.155599 2.447963 15 H 2.777035 2.678472 1.100433 2.172097 3.112094 16 H 2.166627 1.102434 2.656439 2.747567 3.832203 6 7 8 9 10 6 H 0.000000 7 H 4.998494 0.000000 8 C 2.605090 3.657111 0.000000 9 H 2.633697 4.340685 1.099974 0.000000 10 H 2.544268 4.339268 1.099292 1.855208 0.000000 11 C 3.715587 2.556745 1.386439 2.160099 2.161563 12 H 4.431786 2.583364 2.157580 2.488901 3.103851 13 H 4.367840 2.569718 2.152984 3.102239 2.484624 14 H 4.279035 2.479548 3.850500 4.789362 3.947398 15 H 1.850787 3.733384 2.377971 2.309439 3.028199 16 H 3.714187 1.853687 2.889220 3.205784 3.774147 11 12 13 14 15 11 C 0.000000 12 H 1.100153 0.000000 13 H 1.099909 1.856969 0.000000 14 H 3.379605 4.118909 3.082948 0.000000 15 H 2.954958 3.314757 3.838077 3.863167 0.000000 16 H 2.374007 2.353840 3.071111 3.116941 2.087864 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 -1.051767 0.955286 -0.293392 2 6 0 -0.053283 1.441594 0.531354 3 6 0 -0.705461 -1.309050 0.500835 4 6 0 -1.389628 -0.404439 -0.288520 5 1 0 -2.106836 -0.765948 -1.042704 6 1 0 -0.836024 -2.388713 0.338099 7 1 0 0.288450 2.480885 0.424840 8 6 0 1.272524 -0.976183 -0.249504 9 1 0 1.678129 -1.629810 0.536753 10 1 0 0.994433 -1.487601 -1.182007 11 6 0 1.572979 0.377298 -0.254756 12 1 0 2.243086 0.793994 0.511831 13 1 0 1.541747 0.935913 -1.201738 14 1 0 -1.467356 1.596613 -1.086241 15 1 0 -0.335338 -1.039075 1.501373 16 1 0 0.127527 0.996713 1.523699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3736116 3.8553444 2.4576684 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 124.9539523065 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= 9.272027 Diff= 0.494D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.535192 Diff=-0.574D+01 RMSDP= 0.668D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.102929 Diff=-0.432D+00 RMSDP= 0.328D-02. It= 4 PL= 0.165D-02 DiagD=F ESCF= 3.031095 Diff=-0.718D-01 RMSDP= 0.538D-03. It= 5 PL= 0.674D-03 DiagD=F ESCF= 3.047670 Diff= 0.166D-01 RMSDP= 0.275D-03. It= 6 PL= 0.298D-03 DiagD=F ESCF= 3.047185 Diff=-0.485D-03 RMSDP= 0.268D-03. It= 7 PL= 0.644D-04 DiagD=F ESCF= 3.046870 Diff=-0.315D-03 RMSDP= 0.409D-04. It= 8 PL= 0.343D-04 DiagD=F ESCF= 3.046990 Diff= 0.120D-03 RMSDP= 0.299D-04. 3-point extrapolation. It= 9 PL= 0.225D-04 DiagD=F ESCF= 3.046985 Diff=-0.452D-05 RMSDP= 0.569D-04. It= 10 PL= 0.797D-04 DiagD=F ESCF= 3.046981 Diff=-0.432D-05 RMSDP= 0.381D-04. It= 11 PL= 0.288D-04 DiagD=F ESCF= 3.046989 Diff= 0.780D-05 RMSDP= 0.281D-04. It= 12 PL= 0.199D-04 DiagD=F ESCF= 3.046985 Diff=-0.396D-05 RMSDP= 0.587D-04. It= 13 PL= 0.373D-05 DiagD=F ESCF= 3.046974 Diff=-0.109D-04 RMSDP= 0.686D-05. It= 14 PL= 0.281D-05 DiagD=F ESCF= 3.046980 Diff= 0.603D-05 RMSDP= 0.520D-05. 3-point extrapolation. It= 15 PL= 0.231D-05 DiagD=F ESCF= 3.046980 Diff=-0.134D-06 RMSDP= 0.154D-04. It= 16 PL= 0.103D-04 DiagD=F ESCF= 3.046980 Diff=-0.442D-07 RMSDP= 0.585D-05. It= 17 PL= 0.267D-05 DiagD=F ESCF= 3.046980 Diff= 0.913D-07 RMSDP= 0.442D-05. It= 18 PL= 0.204D-05 DiagD=F ESCF= 3.046980 Diff=-0.965D-07 RMSDP= 0.140D-04. It= 19 PL= 0.424D-06 DiagD=F ESCF= 3.046979 Diff=-0.549D-06 RMSDP= 0.134D-06. It= 20 PL= 0.201D-06 DiagD=F ESCF= 3.046980 Diff= 0.419D-06 RMSDP= 0.853D-07. Energy= 0.111976636824 NIter= 21. Dipole moment= 0.210100 -0.038552 0.052133 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004458620 -0.001202945 -0.000423139 2 6 -0.000196511 0.000557936 -0.000176868 3 6 -0.000553321 0.000527852 0.000156739 4 6 -0.003946779 0.000450407 0.001451992 5 1 0.000349300 0.001400216 0.000417084 6 1 -0.000548052 -0.000281034 0.000021708 7 1 0.000288975 0.000719982 0.000162053 8 6 -0.000977910 -0.000802088 0.000437622 9 1 -0.000490299 -0.000092635 0.000196701 10 1 -0.000710947 0.000328635 0.000166269 11 6 0.004163468 -0.000156593 -0.001732701 12 1 0.000071151 -0.000599530 -0.000025910 13 1 -0.000407495 -0.000448660 -0.000121448 14 1 -0.000143248 -0.001388763 -0.000321303 15 1 -0.000570389 0.000549874 0.000088399 16 1 -0.000786563 0.000437344 -0.000297197 ------------------------------------------------------------------- Cartesian Forces: Max 0.004458620 RMS 0.001216752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004319516 RMS 0.000657956 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 10 11 12 13 14 16 18 19 20 21 Eigenvalues --- -0.09138 -0.00001 0.00825 0.00956 0.01075 Eigenvalues --- 0.01220 0.01405 0.02019 0.02166 0.02464 Eigenvalues --- 0.02683 0.03001 0.03264 0.03806 0.03874 Eigenvalues --- 0.04701 0.05374 0.05990 0.06183 0.06732 Eigenvalues --- 0.07353 0.07718 0.08398 0.08571 0.09263 Eigenvalues --- 0.10138 0.15095 0.17961 0.24199 0.29338 Eigenvalues --- 0.30985 0.31109 0.31905 0.32591 0.33996 Eigenvalues --- 0.35579 0.35961 0.36974 0.39869 0.41244 Eigenvalues --- 0.53490 0.550471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15258 0.15171 0.00346 -0.00871 0.47511 R6 R7 R8 R9 R10 1 -0.00018 -0.07312 -0.01701 0.49720 -0.00024 R11 R12 R13 R14 R15 1 0.00247 0.25086 0.19508 0.00002 -0.00054 R16 R17 R18 R19 A1 1 -0.13720 -0.00178 -0.00097 0.15976 0.02086 A2 A3 A4 A5 A6 1 0.01139 -0.03944 0.03394 0.00971 0.08090 A7 A8 A9 A10 A11 1 -0.00364 0.05138 -0.02663 0.04077 -0.00808 A12 A13 A14 A15 A16 1 -0.08076 0.00306 -0.04678 0.03708 -0.07553 A17 A18 A19 A20 A21 1 -0.06859 0.00688 -0.07091 -0.05876 -0.00844 A22 A23 A24 A25 A26 1 -0.03043 0.04514 0.03708 -0.03500 -0.04866 A27 A28 A29 A30 A31 1 -0.04732 -0.04249 -0.04572 -0.04579 -0.03418 A32 A33 A34 A35 A36 1 0.03987 0.03882 -0.00058 -0.02194 -0.05072 A37 D1 D2 D3 D4 1 -0.07117 -0.13621 0.01236 0.15662 -0.08736 D5 D6 D7 D8 D9 1 0.06121 0.20547 0.02617 0.06880 -0.01679 D10 D11 D12 D13 D14 1 0.02584 -0.00181 -0.01620 0.01048 0.11252 D15 D16 D17 D18 D19 1 0.06134 -0.02551 -0.07669 -0.13048 -0.18165 D20 D21 D22 D23 D24 1 0.01184 -0.01734 -0.00553 -0.01443 -0.04360 D25 D26 D27 D28 D29 1 -0.03180 -0.00499 -0.00553 -0.06999 0.05844 D30 D31 D32 D33 D34 1 -0.01086 -0.00886 -0.00940 -0.07386 0.05457 D35 D36 D37 D38 D39 1 -0.01474 0.06273 0.06218 -0.00227 0.12616 D40 D41 D42 D43 D44 1 0.05685 -0.06823 -0.06877 -0.13323 -0.00480 D45 1 -0.07410 RFO step: Lambda0=5.791250726D-06 Lambda=-7.27875998D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.02414655 RMS(Int)= 0.00037243 Iteration 2 RMS(Cart)= 0.00036824 RMS(Int)= 0.00016529 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61416 -0.00056 0.00000 -0.00140 -0.00127 2.61289 R2 2.64766 -0.00432 0.00000 0.00198 0.00219 2.64985 R3 2.08095 -0.00003 0.00000 0.00053 0.00053 2.08148 R4 2.07720 -0.00013 0.00000 -0.00075 -0.00061 2.07659 R5 3.96186 0.00007 0.00000 0.03292 0.03268 3.99454 R6 2.08330 -0.00058 0.00000 -0.00151 -0.00134 2.08196 R7 2.61130 -0.00076 0.00000 -0.00180 -0.00172 2.60958 R8 2.07801 0.00000 0.00000 -0.00115 -0.00102 2.07699 R9 4.04694 -0.00081 0.00000 -0.03294 -0.03311 4.01384 R10 2.07952 -0.00020 0.00000 0.00061 0.00061 2.08012 R11 2.08202 -0.00009 0.00000 -0.00008 -0.00008 2.08194 R12 4.92291 -0.00075 0.00000 -0.03795 -0.03792 4.88498 R13 4.83155 -0.00010 0.00000 0.02877 0.02880 4.86035 R14 2.07865 -0.00022 0.00000 0.00066 0.00066 2.07931 R15 2.07736 -0.00013 0.00000 0.00014 0.00014 2.07750 R16 2.61999 -0.00368 0.00000 0.00123 0.00102 2.62101 R17 2.07899 0.00010 0.00000 -0.00033 -0.00033 2.07865 R18 2.07853 0.00007 0.00000 -0.00095 -0.00095 2.07758 R19 4.48622 -0.00060 0.00000 -0.00728 -0.00732 4.47890 A1 2.10964 0.00006 0.00000 0.00379 0.00362 2.11327 A2 2.09084 0.00010 0.00000 -0.00034 -0.00029 2.09055 A3 2.06769 -0.00017 0.00000 -0.00163 -0.00159 2.06611 A4 2.09325 0.00008 0.00000 0.00197 0.00203 2.09528 A5 1.72934 0.00018 0.00000 0.00513 0.00476 1.73409 A6 2.10967 0.00001 0.00000 0.00236 0.00238 2.11206 A7 2.00180 -0.00006 0.00000 0.00146 0.00134 2.00314 A8 2.09373 -0.00015 0.00000 0.00253 0.00262 2.09635 A9 1.72683 0.00044 0.00000 0.00061 0.00041 1.72723 A10 2.12386 -0.00018 0.00000 -0.00551 -0.00564 2.11823 A11 1.99915 0.00023 0.00000 0.00073 0.00079 1.99993 A12 1.54057 -0.00020 0.00000 0.00922 0.00930 1.54987 A13 2.11520 0.00006 0.00000 -0.00114 -0.00135 2.11386 A14 2.06352 0.00039 0.00000 -0.00250 -0.00241 2.06111 A15 2.09269 -0.00045 0.00000 0.00276 0.00286 2.09555 A16 1.56857 0.00028 0.00000 -0.00216 -0.00211 1.56645 A17 1.56205 0.00041 0.00000 0.02562 0.02578 1.58783 A18 1.93181 -0.00052 0.00000 -0.01067 -0.01102 1.92079 A19 1.38475 0.00031 0.00000 -0.01598 -0.01594 1.36881 A20 1.30190 0.00040 0.00000 0.03426 0.03452 1.33642 A21 2.35405 -0.00046 0.00000 -0.00465 -0.00539 2.34866 A22 2.00775 0.00039 0.00000 0.00368 0.00357 2.01132 A23 2.09774 -0.00009 0.00000 -0.00363 -0.00355 2.09419 A24 2.10107 -0.00032 0.00000 -0.00452 -0.00452 2.09655 A25 1.90293 0.00030 0.00000 0.01286 0.01255 1.91548 A26 1.58973 -0.00026 0.00000 -0.00960 -0.00958 1.58015 A27 1.61379 -0.00021 0.00000 -0.02072 -0.02051 1.59328 A28 2.33688 0.00029 0.00000 0.00893 0.00821 2.34509 A29 1.37879 -0.00015 0.00000 0.00807 0.00823 1.38703 A30 1.36609 -0.00026 0.00000 -0.03214 -0.03179 1.33431 A31 0.76743 -0.00010 0.00000 -0.00264 -0.00264 0.76479 A32 2.09338 -0.00009 0.00000 -0.00105 -0.00093 2.09245 A33 2.08623 0.00010 0.00000 0.00598 0.00596 2.09218 A34 1.69101 0.00040 0.00000 0.02885 0.02881 1.71983 A35 2.00959 0.00006 0.00000 0.00250 0.00231 2.01191 A36 1.31816 -0.00034 0.00000 -0.02676 -0.02661 1.29155 A37 2.08884 -0.00031 0.00000 -0.02412 -0.02443 2.06441 D1 3.00454 -0.00065 0.00000 -0.04024 -0.04040 2.96414 D2 1.09883 -0.00073 0.00000 -0.04391 -0.04398 1.05486 D3 -0.57415 -0.00059 0.00000 -0.02457 -0.02456 -0.59871 D4 0.05107 -0.00054 0.00000 -0.05132 -0.05142 -0.00035 D5 -1.85464 -0.00063 0.00000 -0.05499 -0.05499 -1.90963 D6 2.75556 -0.00049 0.00000 -0.03565 -0.03557 2.71999 D7 -0.04240 0.00053 0.00000 0.03310 0.03314 -0.00926 D8 -3.01960 0.00058 0.00000 0.03894 0.03901 -2.98058 D9 2.91352 0.00045 0.00000 0.04416 0.04413 2.95765 D10 -0.06368 0.00050 0.00000 0.05000 0.05000 -0.01368 D11 -0.94231 0.00024 0.00000 0.04366 0.04384 -0.89847 D12 -3.07713 0.00037 0.00000 0.04574 0.04592 -3.03121 D13 1.19504 0.00033 0.00000 0.04463 0.04466 1.23969 D14 -2.91589 -0.00070 0.00000 -0.03390 -0.03377 -2.94965 D15 0.05860 -0.00068 0.00000 -0.04034 -0.04025 0.01835 D16 -1.00183 -0.00047 0.00000 -0.03783 -0.03774 -1.03958 D17 1.97265 -0.00044 0.00000 -0.04426 -0.04423 1.92842 D18 0.63016 -0.00047 0.00000 -0.02754 -0.02755 0.60261 D19 -2.67854 -0.00044 0.00000 -0.03397 -0.03403 -2.71257 D20 3.01732 -0.00022 0.00000 0.03165 0.03153 3.04885 D21 -1.25808 0.00016 0.00000 0.03519 0.03505 -1.22302 D22 0.88000 -0.00013 0.00000 0.03912 0.03887 0.91886 D23 0.89117 -0.00003 0.00000 0.03566 0.03565 0.92681 D24 2.89896 0.00035 0.00000 0.03920 0.03917 2.93813 D25 -1.24615 0.00006 0.00000 0.04313 0.04298 -1.20317 D26 0.02694 0.00007 0.00000 -0.04044 -0.04033 -0.01339 D27 -0.00063 0.00000 0.00000 -0.06378 -0.06380 -0.06443 D28 1.82137 -0.00010 0.00000 -0.04437 -0.04441 1.77696 D29 -1.79410 0.00008 0.00000 -0.02611 -0.02603 -1.82013 D30 0.47339 0.00007 0.00000 -0.02974 -0.02981 0.44358 D31 0.08931 0.00012 0.00000 -0.06379 -0.06369 0.02561 D32 0.06173 0.00005 0.00000 -0.08713 -0.08716 -0.02543 D33 1.88373 -0.00004 0.00000 -0.06771 -0.06777 1.81597 D34 -1.73174 0.00014 0.00000 -0.04946 -0.04939 -1.78113 D35 0.53575 0.00012 0.00000 -0.05308 -0.05317 0.48258 D36 -1.76251 0.00011 0.00000 -0.02857 -0.02846 -1.79097 D37 -1.79008 0.00004 0.00000 -0.05191 -0.05193 -1.84201 D38 0.03192 -0.00006 0.00000 -0.03250 -0.03253 -0.00061 D39 2.69963 0.00012 0.00000 -0.01424 -0.01415 2.68548 D40 -1.31606 0.00011 0.00000 -0.01787 -0.01794 -1.33400 D41 1.80984 0.00007 0.00000 -0.01755 -0.01753 1.79232 D42 1.78227 0.00000 0.00000 -0.04088 -0.04099 1.74127 D43 -2.67891 -0.00010 0.00000 -0.02147 -0.02160 -2.70051 D44 -0.01120 0.00008 0.00000 -0.00322 -0.00322 -0.01442 D45 2.25629 0.00007 0.00000 -0.00684 -0.00701 2.24929 Item Value Threshold Converged? Maximum Force 0.004320 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.092964 0.001800 NO RMS Displacement 0.024144 0.001200 NO Predicted change in Energy=-3.596451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101309 0.037397 0.194912 2 6 0 -0.190093 -0.055500 1.543345 3 6 0 2.486063 -0.013562 0.624907 4 6 0 1.427725 0.052700 -0.259687 5 1 0 1.609560 0.282710 -1.321670 6 1 0 3.509932 0.179912 0.275232 7 1 0 -1.219012 0.100974 1.896032 8 6 0 2.075110 1.731522 1.763901 9 1 0 2.902548 1.477222 2.443154 10 1 0 2.346920 2.373256 0.913662 11 6 0 0.766863 1.702253 2.223618 12 1 0 0.558706 1.424038 3.267272 13 1 0 0.003949 2.332631 1.744785 14 1 0 -0.701048 0.268256 -0.523535 15 1 0 2.422475 -0.605004 1.551087 16 1 0 0.445778 -0.646030 2.222122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382684 0.000000 3 C 2.423746 2.829681 0.000000 4 C 1.402239 2.424864 1.380932 0.000000 5 H 2.152910 3.400213 2.155272 1.101716 0.000000 6 H 3.412546 3.918381 1.099096 2.153579 2.484367 7 H 2.154321 1.098884 3.918732 3.413894 4.288060 8 C 3.037709 2.893654 2.124031 2.707850 3.440427 9 H 3.869707 3.566977 2.387869 3.392597 4.156029 10 H 3.318977 3.568163 2.408244 2.758014 3.148141 11 C 2.707463 2.113819 2.907843 3.053615 3.910794 12 H 3.401673 2.391998 3.572603 3.882679 4.844101 13 H 2.771224 2.404454 3.594389 3.353077 4.022848 14 H 1.101471 2.153575 3.399414 2.155866 2.444614 15 H 2.764001 2.669742 1.100753 2.168180 3.114739 16 H 2.166866 1.101724 2.667185 2.758952 3.843879 6 7 8 9 10 6 H 0.000000 7 H 4.999613 0.000000 8 C 2.585022 3.677960 0.000000 9 H 2.598425 4.379573 1.100321 0.000000 10 H 2.563386 4.340989 1.099367 1.857672 0.000000 11 C 3.692988 2.571985 1.386978 2.158701 2.159354 12 H 4.382908 2.605969 2.157348 2.485075 3.104545 13 H 4.368718 2.549275 2.156712 3.101825 2.486348 14 H 4.286978 2.480035 3.883370 4.821696 3.973244 15 H 1.851070 3.725294 2.371773 2.315582 3.046646 16 H 3.723116 1.853611 2.918466 3.254654 3.800328 11 12 13 14 15 11 C 0.000000 12 H 1.099975 0.000000 13 H 1.099406 1.857757 0.000000 14 H 3.428988 4.158488 3.147052 0.000000 15 H 2.918354 3.245910 3.810050 3.850069 0.000000 16 H 2.370134 2.321696 3.048850 3.112838 2.087894 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 -1.204177 0.775238 -0.291650 2 6 0 -0.293252 1.433097 0.514113 3 6 0 -0.474126 -1.390798 0.514487 4 6 0 -1.296789 -0.623931 -0.286834 5 1 0 -1.924746 -1.104946 -1.053692 6 1 0 -0.430975 -2.480483 0.377610 7 1 0 -0.116006 2.509199 0.379441 8 6 0 1.406566 -0.777380 -0.258961 9 1 0 1.913644 -1.369209 0.517774 10 1 0 1.213298 -1.308776 -1.201763 11 6 0 1.497639 0.606544 -0.245986 12 1 0 2.076715 1.110392 0.541894 13 1 0 1.389700 1.171236 -1.183091 14 1 0 -1.751057 1.333448 -1.067899 15 1 0 -0.153739 -1.040912 1.507760 16 1 0 -0.032005 1.043427 1.510958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3643804 3.8606856 2.4545326 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 124.9393759267 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= 9.419496 Diff= 0.508D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.563739 Diff=-0.586D+01 RMSDP= 0.697D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.104110 Diff=-0.460D+00 RMSDP= 0.355D-02. It= 4 PL= 0.148D-02 DiagD=F ESCF= 3.022248 Diff=-0.819D-01 RMSDP= 0.625D-03. It= 5 PL= 0.654D-03 DiagD=F ESCF= 3.040354 Diff= 0.181D-01 RMSDP= 0.324D-03. It= 6 PL= 0.297D-03 DiagD=F ESCF= 3.039689 Diff=-0.665D-03 RMSDP= 0.324D-03. It= 7 PL= 0.656D-04 DiagD=F ESCF= 3.039237 Diff=-0.453D-03 RMSDP= 0.534D-04. It= 8 PL= 0.403D-04 DiagD=F ESCF= 3.039408 Diff= 0.172D-03 RMSDP= 0.396D-04. 3-point extrapolation. It= 9 PL= 0.271D-04 DiagD=F ESCF= 3.039400 Diff=-0.785D-05 RMSDP= 0.747D-04. It= 10 PL= 0.919D-04 DiagD=F ESCF= 3.039393 Diff=-0.783D-05 RMSDP= 0.506D-04. It= 11 PL= 0.346D-04 DiagD=F ESCF= 3.039407 Diff= 0.141D-04 RMSDP= 0.376D-04. It= 12 PL= 0.230D-04 DiagD=F ESCF= 3.039400 Diff=-0.705D-05 RMSDP= 0.779D-04. It= 13 PL= 0.383D-05 DiagD=F ESCF= 3.039380 Diff=-0.192D-04 RMSDP= 0.940D-05. 4-point extrapolation. It= 14 PL= 0.291D-05 DiagD=F ESCF= 3.039391 Diff= 0.105D-04 RMSDP= 0.711D-05. It= 15 PL= 0.475D-05 DiagD=F ESCF= 3.039391 Diff=-0.206D-06 RMSDP= 0.309D-04. It= 16 PL= 0.221D-05 DiagD=F ESCF= 3.039387 Diff=-0.329D-05 RMSDP= 0.437D-05. It= 17 PL= 0.133D-05 DiagD=F ESCF= 3.039390 Diff= 0.303D-05 RMSDP= 0.329D-05. 3-point extrapolation. It= 18 PL= 0.981D-06 DiagD=F ESCF= 3.039390 Diff=-0.537D-07 RMSDP= 0.829D-05. It= 19 PL= 0.387D-05 DiagD=F ESCF= 3.039390 Diff=-0.252D-07 RMSDP= 0.382D-05. It= 20 PL= 0.112D-05 DiagD=F ESCF= 3.039390 Diff= 0.500D-07 RMSDP= 0.289D-05. It= 21 PL= 0.833D-06 DiagD=F ESCF= 3.039390 Diff=-0.412D-07 RMSDP= 0.821D-05. It= 22 PL= 0.297D-06 DiagD=F ESCF= 3.039390 Diff=-0.194D-06 RMSDP= 0.208D-06. It= 23 PL= 0.179D-06 DiagD=F ESCF= 3.039390 Diff= 0.139D-06 RMSDP= 0.156D-06. It= 24 PL= 0.114D-06 DiagD=F ESCF= 3.039390 Diff=-0.106D-09 RMSDP= 0.283D-06. It= 25 PL= 0.310D-07 DiagD=F ESCF= 3.039390 Diff=-0.266D-09 RMSDP= 0.455D-07. Energy= 0.111697726619 NIter= 26. Dipole moment= 0.212399 -0.013169 0.052556 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004515935 -0.000439430 -0.000572734 2 6 0.000786099 0.000141695 -0.000818858 3 6 0.000189799 0.000414724 0.000209292 4 6 -0.005796001 -0.000297975 0.001213910 5 1 0.000476527 0.000339789 0.000315748 6 1 -0.000233607 0.000108757 -0.000100622 7 1 0.000112393 0.000176956 -0.000021764 8 6 -0.003199703 -0.000542546 0.001664524 9 1 -0.000296466 0.000120368 0.000055342 10 1 -0.000319450 -0.000020263 0.000063507 11 6 0.004369483 0.000047265 -0.001697014 12 1 0.000046873 -0.000129997 0.000028476 13 1 -0.000119509 -0.000220431 -0.000218029 14 1 0.000079796 -0.000139871 0.000016233 15 1 -0.000162354 0.000071103 0.000003250 16 1 -0.000449816 0.000369857 -0.000141262 ------------------------------------------------------------------- Cartesian Forces: Max 0.005796001 RMS 0.001401122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005234650 RMS 0.000722672 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 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.09095 -0.01304 0.00140 0.00879 0.01080 Eigenvalues --- 0.01220 0.01352 0.01500 0.02176 0.02458 Eigenvalues --- 0.02692 0.03044 0.03266 0.03782 0.03852 Eigenvalues --- 0.04769 0.05349 0.05998 0.06179 0.06820 Eigenvalues --- 0.07576 0.08311 0.08377 0.08585 0.09286 Eigenvalues --- 0.10136 0.15111 0.18160 0.24991 0.29502 Eigenvalues --- 0.30985 0.31109 0.31935 0.32773 0.34019 Eigenvalues --- 0.35626 0.35993 0.37013 0.39935 0.41294 Eigenvalues --- 0.54057 0.623481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15800 0.15553 0.00309 -0.00854 0.47407 R6 R7 R8 R9 R10 1 0.00156 -0.07896 -0.01789 0.49397 0.00021 R11 R12 R13 R14 R15 1 0.00203 0.24227 0.19747 0.00063 -0.00027 R16 R17 R18 R19 A1 1 -0.14408 -0.00213 -0.00127 0.15586 0.01899 A2 A3 A4 A5 A6 1 0.01367 -0.03904 0.03333 0.00860 0.07877 A7 A8 A9 A10 A11 1 -0.00496 0.05364 -0.02868 0.04110 -0.00899 A12 A13 A14 A15 A16 1 -0.07679 0.00304 -0.05355 0.04372 -0.07335 A17 A18 A19 A20 A21 1 -0.07006 0.00729 -0.06974 -0.06027 -0.00779 A22 A23 A24 A25 A26 1 -0.03002 0.04378 0.03921 -0.03481 -0.04888 A27 A28 A29 A30 A31 1 -0.05032 -0.04248 -0.04636 -0.04754 -0.03405 A32 A33 A34 A35 A36 1 0.04001 0.03841 -0.00176 -0.02273 -0.04830 A37 D1 D2 D3 D4 1 -0.07528 -0.13605 0.01142 0.15825 -0.08992 D5 D6 D7 D8 D9 1 0.05754 0.20437 0.03208 0.07312 -0.00830 D10 D11 D12 D13 D14 1 0.03275 -0.00402 -0.01830 0.00693 0.11378 D15 D16 D17 D18 D19 1 0.06247 -0.02824 -0.07956 -0.12906 -0.18038 D20 D21 D22 D23 D24 1 0.01375 -0.01772 -0.00411 -0.01265 -0.04413 D25 D26 D27 D28 D29 1 -0.03051 -0.00111 0.00027 -0.06591 0.06637 D30 D31 D32 D33 D34 1 -0.00983 -0.00538 -0.00400 -0.07019 0.06209 D35 D36 D37 D38 D39 1 -0.01411 0.06453 0.06590 -0.00028 0.13200 D40 D41 D42 D43 D44 1 0.05580 -0.06460 -0.06323 -0.12941 0.00287 D45 1 -0.07333 RFO step: Lambda0=9.269806751D-07 Lambda=-1.30732149D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.014 Iteration 1 RMS(Cart)= 0.02527711 RMS(Int)= 0.00059288 Iteration 2 RMS(Cart)= 0.00051498 RMS(Int)= 0.00027722 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00027722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61289 -0.00100 0.00000 0.00413 0.00427 2.61717 R2 2.64985 -0.00523 0.00000 -0.02655 -0.02632 2.62353 R3 2.08148 -0.00010 0.00000 0.00094 0.00094 2.08242 R4 2.07659 -0.00001 0.00000 -0.00165 -0.00163 2.07496 R5 3.99454 0.00005 0.00000 0.05882 0.05871 4.05325 R6 2.08196 -0.00037 0.00000 -0.00277 -0.00273 2.07922 R7 2.60958 0.00017 0.00000 0.00993 0.01003 2.61962 R8 2.07699 0.00006 0.00000 -0.00154 -0.00138 2.07561 R9 4.01384 -0.00023 0.00000 -0.03351 -0.03329 3.98055 R10 2.08012 -0.00003 0.00000 0.00038 0.00038 2.08050 R11 2.08194 -0.00015 0.00000 -0.00136 -0.00136 2.08058 R12 4.88498 -0.00030 0.00000 -0.00827 -0.00844 4.87654 R13 4.86035 -0.00014 0.00000 0.03802 0.03805 4.89840 R14 2.07931 -0.00022 0.00000 -0.00047 -0.00047 2.07884 R15 2.07750 -0.00014 0.00000 0.00323 0.00323 2.08073 R16 2.62101 -0.00471 0.00000 -0.01356 -0.01379 2.60722 R17 2.07865 0.00005 0.00000 -0.00205 -0.00205 2.07661 R18 2.07758 0.00005 0.00000 -0.00110 -0.00110 2.07648 R19 4.47890 -0.00029 0.00000 0.10814 0.10795 4.58686 A1 2.11327 0.00002 0.00000 0.00352 0.00396 2.11722 A2 2.09055 0.00002 0.00000 -0.00559 -0.00599 2.08455 A3 2.06611 -0.00006 0.00000 -0.00309 -0.00360 2.06251 A4 2.09528 -0.00014 0.00000 0.01051 0.01029 2.10557 A5 1.73409 0.00025 0.00000 -0.02807 -0.02790 1.70619 A6 2.11206 0.00022 0.00000 -0.00086 -0.00071 2.11135 A7 2.00314 -0.00010 0.00000 -0.00683 -0.00683 1.99630 A8 2.09635 -0.00007 0.00000 0.00158 0.00162 2.09798 A9 1.72723 0.00021 0.00000 -0.00290 -0.00289 1.72434 A10 2.11823 -0.00012 0.00000 -0.01098 -0.01098 2.10724 A11 1.99993 0.00015 0.00000 0.00812 0.00806 2.00800 A12 1.54987 -0.00004 0.00000 -0.00814 -0.00805 1.54182 A13 2.11386 -0.00004 0.00000 0.00049 -0.00008 2.11377 A14 2.06111 0.00056 0.00000 0.01684 0.01550 2.07661 A15 2.09555 -0.00053 0.00000 -0.00431 -0.00575 2.08980 A16 1.56645 0.00014 0.00000 0.02621 0.02620 1.59265 A17 1.58783 0.00020 0.00000 0.02987 0.02991 1.61774 A18 1.92079 -0.00028 0.00000 -0.01162 -0.01166 1.90914 A19 1.36881 0.00018 0.00000 0.01048 0.01075 1.37956 A20 1.33642 0.00015 0.00000 0.04035 0.04053 1.37695 A21 2.34866 -0.00024 0.00000 -0.01176 -0.01188 2.33678 A22 2.01132 0.00015 0.00000 -0.00420 -0.00497 2.00635 A23 2.09419 0.00003 0.00000 0.00806 0.00791 2.10210 A24 2.09655 -0.00018 0.00000 -0.02197 -0.02203 2.07452 A25 1.91548 0.00003 0.00000 0.01026 0.01006 1.92554 A26 1.58015 -0.00002 0.00000 0.00605 0.00610 1.58625 A27 1.59328 -0.00007 0.00000 -0.03797 -0.03794 1.55533 A28 2.34509 0.00005 0.00000 0.00697 0.00679 2.35188 A29 1.38703 0.00001 0.00000 0.00423 0.00418 1.39121 A30 1.33431 -0.00009 0.00000 -0.03298 -0.03285 1.30145 A31 0.76479 -0.00007 0.00000 -0.01372 -0.01361 0.75119 A32 2.09245 -0.00006 0.00000 0.00481 0.00470 2.09715 A33 2.09218 0.00001 0.00000 0.00767 0.00768 2.09987 A34 1.71983 0.00013 0.00000 0.01676 0.01641 1.73624 A35 2.01191 0.00008 0.00000 -0.00394 -0.00406 2.00784 A36 1.29155 -0.00008 0.00000 0.01546 0.01552 1.30706 A37 2.06441 -0.00015 0.00000 -0.05028 -0.05012 2.01429 D1 2.96414 -0.00013 0.00000 -0.02923 -0.02925 2.93489 D2 1.05486 -0.00012 0.00000 -0.00387 -0.00389 1.05097 D3 -0.59871 -0.00022 0.00000 -0.02300 -0.02312 -0.62183 D4 -0.00035 -0.00003 0.00000 0.00524 0.00511 0.00476 D5 -1.90963 -0.00002 0.00000 0.03060 0.03047 -1.87916 D6 2.71999 -0.00011 0.00000 0.01148 0.01124 2.73123 D7 -0.00926 0.00005 0.00000 -0.00377 -0.00373 -0.01299 D8 -2.98058 0.00021 0.00000 -0.09008 -0.09068 -3.07126 D9 2.95765 -0.00004 0.00000 -0.03803 -0.03793 2.91972 D10 -0.01368 0.00011 0.00000 -0.12434 -0.12487 -0.13855 D11 -0.89847 -0.00005 0.00000 0.00150 0.00157 -0.89690 D12 -3.03121 0.00001 0.00000 -0.00877 -0.00874 -3.03996 D13 1.23969 -0.00006 0.00000 -0.00421 -0.00416 1.23554 D14 -2.94965 -0.00011 0.00000 -0.04324 -0.04313 -2.99279 D15 0.01835 -0.00016 0.00000 0.04681 0.04652 0.06486 D16 -1.03958 -0.00009 0.00000 -0.02780 -0.02788 -1.06746 D17 1.92842 -0.00014 0.00000 0.06225 0.06177 1.99019 D18 0.60261 -0.00003 0.00000 -0.04149 -0.04133 0.56128 D19 -2.71257 -0.00009 0.00000 0.04856 0.04832 -2.66425 D20 3.04885 -0.00015 0.00000 0.03279 0.03263 3.08148 D21 -1.22302 0.00000 0.00000 0.02912 0.02943 -1.19360 D22 0.91886 -0.00018 0.00000 0.01540 0.01551 0.93438 D23 0.92681 -0.00003 0.00000 0.04554 0.04531 0.97212 D24 2.93813 0.00012 0.00000 0.04188 0.04211 2.98023 D25 -1.20317 -0.00006 0.00000 0.02815 0.02819 -1.17498 D26 -0.01339 -0.00001 0.00000 -0.00720 -0.00734 -0.02073 D27 -0.06443 -0.00004 0.00000 -0.00902 -0.00896 -0.07340 D28 1.77696 -0.00004 0.00000 0.00964 0.00958 1.78654 D29 -1.82013 0.00006 0.00000 0.02980 0.02983 -1.79030 D30 0.44358 -0.00002 0.00000 -0.01757 -0.01764 0.42594 D31 0.02561 0.00010 0.00000 -0.01975 -0.01980 0.00581 D32 -0.02543 0.00007 0.00000 -0.02156 -0.02142 -0.04685 D33 1.81597 0.00007 0.00000 -0.00290 -0.00289 1.81308 D34 -1.78113 0.00017 0.00000 0.01726 0.01737 -1.76376 D35 0.48258 0.00009 0.00000 -0.03011 -0.03010 0.45249 D36 -1.79097 -0.00002 0.00000 -0.03636 -0.03639 -1.82736 D37 -1.84201 -0.00005 0.00000 -0.03817 -0.03802 -1.88003 D38 -0.00061 -0.00005 0.00000 -0.01952 -0.01948 -0.02009 D39 2.68548 0.00005 0.00000 0.00064 0.00077 2.68625 D40 -1.33400 -0.00003 0.00000 -0.04672 -0.04669 -1.38069 D41 1.79232 -0.00004 0.00000 0.01134 0.01119 1.80350 D42 1.74127 -0.00007 0.00000 0.00953 0.00956 1.75084 D43 -2.70051 -0.00008 0.00000 0.02818 0.02810 -2.67241 D44 -0.01442 0.00002 0.00000 0.04834 0.04836 0.03393 D45 2.24929 -0.00006 0.00000 0.00098 0.00089 2.25018 Item Value Threshold Converged? Maximum Force 0.005235 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.104239 0.001800 NO RMS Displacement 0.025302 0.001200 NO Predicted change in Energy=-7.689806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104087 0.044220 0.192348 2 6 0 -0.196645 -0.080779 1.538458 3 6 0 2.478607 -0.003236 0.636475 4 6 0 1.418547 0.074951 -0.253370 5 1 0 1.615151 0.242694 -1.323602 6 1 0 3.506711 0.162075 0.287078 7 1 0 -1.218977 0.088529 1.901530 8 6 0 2.086265 1.735734 1.758540 9 1 0 2.925493 1.517430 2.435445 10 1 0 2.330921 2.398471 0.913972 11 6 0 0.787051 1.698701 2.221341 12 1 0 0.580952 1.431743 3.267200 13 1 0 0.006613 2.297542 1.731724 14 1 0 -0.692463 0.320826 -0.517114 15 1 0 2.390382 -0.584938 1.567035 16 1 0 0.424090 -0.701191 2.202077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384946 0.000000 3 C 2.416164 2.824281 0.000000 4 C 1.388313 2.417383 1.386242 0.000000 5 H 2.149608 3.402738 2.155908 1.100994 0.000000 6 H 3.405983 3.916603 1.098365 2.158728 2.485717 7 H 2.161889 1.098021 3.909081 3.405923 4.296222 8 C 3.040265 2.925720 2.106414 2.692922 3.456980 9 H 3.893863 3.620305 2.397587 3.403139 4.179998 10 H 3.319944 3.595171 2.422192 2.755696 3.188485 11 C 2.705653 2.144887 2.875718 3.026474 3.920755 12 H 3.406954 2.425063 3.546967 3.864823 4.853748 13 H 2.730685 2.394802 3.550198 3.297584 4.018060 14 H 1.101971 2.152324 3.389907 2.141583 2.445733 15 H 2.740939 2.635850 1.100955 2.166516 3.105115 16 H 2.167267 1.100278 2.675685 2.760536 3.839265 6 7 8 9 10 6 H 0.000000 7 H 4.994397 0.000000 8 C 2.580556 3.695722 0.000000 9 H 2.605817 4.416272 1.100073 0.000000 10 H 2.603257 4.348894 1.101077 1.855972 0.000000 11 C 3.674119 2.592119 1.379679 2.156765 2.140660 12 H 4.365003 2.628502 2.152774 2.489183 3.087821 13 H 4.347173 2.531925 2.154368 3.102202 2.466032 14 H 4.278433 2.486166 3.860297 4.820692 3.937698 15 H 1.855400 3.686857 2.348336 2.336757 3.054629 16 H 3.730282 1.847607 2.982978 3.351680 3.860456 11 12 13 14 15 11 C 0.000000 12 H 1.098893 0.000000 13 H 1.098826 1.853958 0.000000 14 H 3.403915 4.144485 3.074636 0.000000 15 H 2.865973 3.198688 3.744085 3.829885 0.000000 16 H 2.427261 2.389247 3.063971 3.112107 2.069565 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 1.315847 -0.554947 -0.304144 2 6 0 0.555644 -1.371181 0.516787 3 6 0 0.222070 1.433318 0.525495 4 6 0 1.158346 0.824377 -0.295628 5 1 0 1.734412 1.431506 -1.010981 6 1 0 0.010801 2.506178 0.421859 7 1 0 0.545457 -2.459243 0.369592 8 6 0 -1.519374 0.541552 -0.254958 9 1 0 -2.143205 1.041816 0.500510 10 1 0 -1.428126 1.078711 -1.211779 11 6 0 -1.375088 -0.830526 -0.245122 12 1 0 -1.868616 -1.431988 0.530919 13 1 0 -1.141107 -1.370257 -1.173217 14 1 0 1.911267 -1.005625 -1.114517 15 1 0 -0.033714 1.000324 1.504879 16 1 0 0.268157 -1.046975 1.528150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777482 3.8592276 2.4666477 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 125.0629929788 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= 101.692959 Diff= 0.974D+02 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 20.213056 Diff=-0.815D+02 RMSDP= 0.460D-01. It= 3 PL= 0.253D-01 DiagD=F ESCF= 6.061765 Diff=-0.142D+02 RMSDP= 0.379D-01. It= 4 PL= 0.863D-02 DiagD=F ESCF= 0.164524 Diff=-0.590D+01 RMSDP= 0.563D-02. It= 5 PL= 0.399D-02 DiagD=F ESCF= 3.109684 Diff= 0.295D+01 RMSDP= 0.260D-02. It= 6 PL= 0.127D-02 DiagD=F ESCF= 3.072736 Diff=-0.369D-01 RMSDP= 0.160D-02. It= 7 PL= 0.781D-03 DiagD=F ESCF= 3.061937 Diff=-0.108D-01 RMSDP= 0.620D-03. It= 8 PL= 0.463D-03 DiagD=F ESCF= 3.062841 Diff= 0.904D-03 RMSDP= 0.440D-03. 3-point extrapolation. It= 9 PL= 0.300D-03 DiagD=F ESCF= 3.061928 Diff=-0.913D-03 RMSDP= 0.941D-03. It= 10 PL= 0.108D-02 DiagD=F ESCF= 3.061163 Diff=-0.765D-03 RMSDP= 0.479D-03. It= 11 PL= 0.353D-03 DiagD=F ESCF= 3.062625 Diff= 0.146D-02 RMSDP= 0.421D-03. It= 12 PL= 0.250D-03 DiagD=F ESCF= 3.061812 Diff=-0.814D-03 RMSDP= 0.757D-03. It= 13 PL= 0.897D-04 DiagD=F ESCF= 3.060004 Diff=-0.181D-02 RMSDP= 0.147D-03. It= 14 PL= 0.802D-04 DiagD=F ESCF= 3.060878 Diff= 0.874D-03 RMSDP= 0.807D-04. It= 15 PL= 0.374D-04 DiagD=F ESCF= 3.060847 Diff=-0.314D-04 RMSDP= 0.111D-03. It= 16 PL= 0.176D-04 DiagD=F ESCF= 3.060804 Diff=-0.434D-04 RMSDP= 0.341D-04. 4-point extrapolation. It= 17 PL= 0.142D-04 DiagD=F ESCF= 3.060815 Diff= 0.114D-04 RMSDP= 0.224D-04. It= 18 PL= 0.169D-04 DiagD=F ESCF= 3.060812 Diff=-0.330D-05 RMSDP= 0.843D-04. It= 19 PL= 0.650D-05 DiagD=F ESCF= 3.060790 Diff=-0.214D-04 RMSDP= 0.567D-05. It= 20 PL= 0.134D-04 DiagD=F ESCF= 3.060810 Diff= 0.201D-04 RMSDP= 0.895D-05. It= 21 PL= 0.343D-05 DiagD=F ESCF= 3.060810 Diff=-0.350D-06 RMSDP= 0.970D-05. 3-point extrapolation. It= 22 PL= 0.173D-05 DiagD=F ESCF= 3.060810 Diff=-0.343D-06 RMSDP= 0.392D-05. It= 23 PL= 0.234D-05 DiagD=F ESCF= 3.060810 Diff= 0.131D-07 RMSDP= 0.212D-05. It= 24 PL= 0.801D-06 DiagD=F ESCF= 3.060810 Diff=-0.339D-07 RMSDP= 0.211D-05. It= 25 PL= 0.470D-06 DiagD=F ESCF= 3.060810 Diff=-0.172D-07 RMSDP= 0.898D-06. 4-point extrapolation. It= 26 PL= 0.373D-06 DiagD=F ESCF= 3.060810 Diff= 0.674D-09 RMSDP= 0.630D-06. It= 27 PL= 0.621D-06 DiagD=F ESCF= 3.060810 Diff=-0.757D-08 RMSDP= 0.262D-05. It= 28 PL= 0.212D-06 DiagD=F ESCF= 3.060810 Diff=-0.178D-07 RMSDP= 0.306D-06. It= 29 PL= 0.469D-06 DiagD=F ESCF= 3.060810 Diff= 0.226D-07 RMSDP= 0.386D-06. It= 30 PL= 0.137D-06 DiagD=F ESCF= 3.060810 Diff=-0.660D-09 RMSDP= 0.470D-06. 3-point extrapolation. It= 31 PL= 0.823D-07 DiagD=F ESCF= 3.060810 Diff=-0.783D-09 RMSDP= 0.166D-06. It= 32 PL= 0.891D-07 DiagD=F ESCF= 3.060810 Diff= 0.186D-09 RMSDP= 0.915D-07. It= 33 PL= 0.399D-07 DiagD=F ESCF= 3.060810 Diff=-0.127D-09 RMSDP= 0.987D-07. Energy= 0.112484889525 NIter= 34. Dipole moment= -0.202112 -0.014789 0.061641 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009530734 0.003247921 0.006092974 2 6 0.001687527 0.001763010 -0.001786422 3 6 -0.002833619 0.002505995 -0.000675522 4 6 0.011242484 -0.008152177 -0.002495181 5 1 0.000174654 0.003602475 0.000212099 6 1 -0.000246312 0.000498982 0.000063672 7 1 -0.000414018 0.000246229 -0.000849746 8 6 0.003493964 0.002642834 -0.002362786 9 1 -0.000207651 -0.001028497 0.000032730 10 1 0.001133180 -0.001541233 -0.000760170 11 6 -0.005074850 -0.002917895 0.002282730 12 1 -0.000373575 -0.001517792 0.000212283 13 1 -0.000000542 0.000898994 -0.000243224 14 1 -0.000885216 -0.001459290 -0.000306367 15 1 0.001063155 -0.000532422 -0.000061579 16 1 0.000771554 0.001742867 0.000644509 ------------------------------------------------------------------- Cartesian Forces: Max 0.011242484 RMS 0.003086401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009882621 RMS 0.001291910 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 10 11 12 13 14 15 16 18 19 20 21 22 23 Eigenvalues --- -0.09092 -0.00570 0.00201 0.01071 0.01096 Eigenvalues --- 0.01236 0.01353 0.01882 0.02110 0.02450 Eigenvalues --- 0.02680 0.03063 0.03219 0.03770 0.03889 Eigenvalues --- 0.04787 0.05348 0.06019 0.06195 0.06836 Eigenvalues --- 0.07589 0.08391 0.08538 0.08603 0.09285 Eigenvalues --- 0.10143 0.15096 0.18325 0.25832 0.29602 Eigenvalues --- 0.30985 0.31109 0.31988 0.32821 0.34024 Eigenvalues --- 0.35651 0.36018 0.37028 0.39940 0.41307 Eigenvalues --- 0.54187 0.638661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15642 0.14795 0.00317 -0.00895 0.48200 R6 R7 R8 R9 R10 1 -0.00186 -0.07581 -0.01877 0.48387 0.00013 R11 R12 R13 R14 R15 1 0.00197 0.23373 0.20438 0.00066 0.00025 R16 R17 R18 R19 A1 1 -0.14699 -0.00257 -0.00171 0.16805 0.01820 A2 A3 A4 A5 A6 1 0.01217 -0.03929 0.03394 0.00482 0.07838 A7 A8 A9 A10 A11 1 -0.00616 0.05544 -0.02838 0.03908 -0.00751 A12 A13 A14 A15 A16 1 -0.07750 0.00436 -0.04939 0.04230 -0.07069 A17 A18 A19 A20 A21 1 -0.06646 0.00431 -0.06910 -0.05669 -0.00937 A22 A23 A24 A25 A26 1 -0.02531 0.04565 0.03738 -0.03164 -0.04910 A27 A28 A29 A30 A31 1 -0.05790 -0.04030 -0.04703 -0.05301 -0.03528 A32 A33 A34 A35 A36 1 0.04043 0.03874 0.00112 -0.02458 -0.05012 A37 D1 D2 D3 D4 1 -0.08173 -0.14123 0.00849 0.15787 -0.08718 D5 D6 D7 D8 D9 1 0.06253 0.21191 0.03282 0.06871 -0.01463 D10 D11 D12 D13 D14 1 0.02126 -0.00244 -0.01654 0.00813 0.10863 D15 D16 D17 D18 D19 1 0.06814 -0.03328 -0.07377 -0.13438 -0.17487 D20 D21 D22 D23 D24 1 0.01776 -0.01505 -0.00243 -0.00756 -0.04037 D25 D26 D27 D28 D29 1 -0.02775 -0.00274 0.00044 -0.06569 0.07223 D30 D31 D32 D33 D34 1 -0.01019 -0.00780 -0.00462 -0.07075 0.06717 D35 D36 D37 D38 D39 1 -0.01525 0.06070 0.06388 -0.00225 0.13567 D40 D41 D42 D43 D44 1 0.05325 -0.06398 -0.06080 -0.12693 0.01099 D45 1 -0.07143 RFO step: Lambda0=5.375682509D-06 Lambda=-5.76600143D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.036 Iteration 1 RMS(Cart)= 0.02197769 RMS(Int)= 0.00040628 Iteration 2 RMS(Cart)= 0.00039866 RMS(Int)= 0.00022001 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00022001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61717 -0.00258 0.00000 -0.01262 -0.01247 2.60470 R2 2.62353 0.00988 0.00000 0.02219 0.02232 2.64585 R3 2.08242 0.00047 0.00000 0.00096 0.00096 2.08338 R4 2.07496 0.00018 0.00000 0.00207 0.00211 2.07707 R5 4.05325 -0.00091 0.00000 0.06471 0.06451 4.11776 R6 2.07922 0.00029 0.00000 -0.00005 0.00011 2.07934 R7 2.61962 -0.00246 0.00000 -0.00327 -0.00328 2.61634 R8 2.07561 -0.00005 0.00000 0.00056 0.00056 2.07617 R9 3.98055 -0.00009 0.00000 -0.09400 -0.09403 3.88651 R10 2.08050 0.00014 0.00000 0.00256 0.00256 2.08307 R11 2.08058 0.00037 0.00000 -0.00052 -0.00052 2.08006 R12 4.87654 -0.00051 0.00000 -0.13777 -0.13773 4.73881 R13 4.89840 -0.00016 0.00000 0.07950 0.07955 4.97794 R14 2.07884 0.00007 0.00000 0.00297 0.00297 2.08181 R15 2.08073 -0.00009 0.00000 0.00164 0.00164 2.08238 R16 2.60722 0.00512 0.00000 0.00564 0.00551 2.61272 R17 2.07661 0.00064 0.00000 -0.00267 -0.00267 2.07394 R18 2.07648 0.00060 0.00000 -0.00170 -0.00170 2.07478 R19 4.58686 -0.00192 0.00000 0.02657 0.02652 4.61338 A1 2.11722 -0.00026 0.00000 -0.00093 -0.00069 2.11654 A2 2.08455 -0.00040 0.00000 0.00008 -0.00024 2.08432 A3 2.06251 0.00073 0.00000 -0.00470 -0.00504 2.05747 A4 2.10557 -0.00088 0.00000 -0.00112 -0.00142 2.10415 A5 1.70619 0.00071 0.00000 -0.01314 -0.01317 1.69302 A6 2.11135 0.00034 0.00000 0.01026 0.01041 2.12177 A7 1.99630 0.00040 0.00000 -0.00151 -0.00155 1.99475 A8 2.09798 -0.00039 0.00000 -0.00261 -0.00283 2.09515 A9 1.72434 0.00043 0.00000 0.01584 0.01581 1.74015 A10 2.10724 0.00019 0.00000 -0.00097 -0.00165 2.10559 A11 2.00800 0.00003 0.00000 -0.00479 -0.00419 2.00380 A12 1.54182 0.00031 0.00000 0.03756 0.03756 1.57937 A13 2.11377 -0.00041 0.00000 -0.00624 -0.00609 2.10768 A14 2.07661 0.00026 0.00000 -0.00050 -0.00068 2.07594 A15 2.08980 0.00001 0.00000 0.00518 0.00500 2.09480 A16 1.59265 -0.00047 0.00000 0.00513 0.00537 1.59803 A17 1.61774 -0.00066 0.00000 0.02487 0.02496 1.64270 A18 1.90914 0.00044 0.00000 0.00056 0.00024 1.90938 A19 1.37956 -0.00022 0.00000 -0.00955 -0.00958 1.36998 A20 1.37695 -0.00098 0.00000 0.01904 0.01896 1.39591 A21 2.33678 0.00049 0.00000 0.01739 0.01724 2.35402 A22 2.00635 -0.00018 0.00000 -0.00616 -0.00640 1.99995 A23 2.10210 -0.00027 0.00000 -0.00679 -0.00669 2.09541 A24 2.07452 0.00073 0.00000 -0.00132 -0.00168 2.07284 A25 1.92554 -0.00017 0.00000 -0.00102 -0.00117 1.92437 A26 1.58625 -0.00034 0.00000 -0.01065 -0.01045 1.57580 A27 1.55533 0.00027 0.00000 -0.04517 -0.04504 1.51029 A28 2.35188 -0.00018 0.00000 -0.01023 -0.01043 2.34145 A29 1.39121 -0.00010 0.00000 0.00223 0.00245 1.39366 A30 1.30145 0.00009 0.00000 -0.04275 -0.04280 1.25865 A31 0.75119 0.00033 0.00000 -0.00976 -0.00970 0.74149 A32 2.09715 0.00022 0.00000 0.00692 0.00657 2.10372 A33 2.09987 -0.00026 0.00000 0.00744 0.00681 2.10667 A34 1.73624 -0.00014 0.00000 0.01235 0.01239 1.74863 A35 2.00784 0.00015 0.00000 0.00926 0.00847 2.01631 A36 1.30706 -0.00058 0.00000 -0.01842 -0.01836 1.28870 A37 2.01429 0.00054 0.00000 -0.04959 -0.04955 1.96474 D1 2.93489 0.00053 0.00000 -0.00946 -0.00960 2.92529 D2 1.05097 -0.00005 0.00000 -0.01428 -0.01440 1.03657 D3 -0.62183 0.00024 0.00000 0.01181 0.01180 -0.61003 D4 0.00476 0.00004 0.00000 0.02175 0.02167 0.02643 D5 -1.87916 -0.00055 0.00000 0.01693 0.01687 -1.86229 D6 2.73123 -0.00025 0.00000 0.04302 0.04307 2.77430 D7 -0.01299 -0.00028 0.00000 -0.01813 -0.01816 -0.03115 D8 -3.07126 0.00173 0.00000 0.00333 0.00328 -3.06798 D9 2.91972 0.00008 0.00000 -0.04840 -0.04841 2.87132 D10 -0.13855 0.00208 0.00000 -0.02694 -0.02697 -0.16552 D11 -0.89690 0.00003 0.00000 0.02348 0.02334 -0.87356 D12 -3.03996 -0.00002 0.00000 0.02095 0.02111 -3.01885 D13 1.23554 -0.00017 0.00000 0.01203 0.01194 1.24748 D14 -2.99279 0.00099 0.00000 0.01340 0.01348 -2.97931 D15 0.06486 -0.00102 0.00000 -0.00849 -0.00846 0.05640 D16 -1.06746 0.00083 0.00000 -0.01561 -0.01561 -1.08306 D17 1.99019 -0.00118 0.00000 -0.03750 -0.03755 1.95264 D18 0.56128 0.00150 0.00000 0.03806 0.03809 0.59937 D19 -2.66425 -0.00051 0.00000 0.01617 0.01614 -2.64811 D20 3.08148 -0.00034 0.00000 0.02554 0.02567 3.10714 D21 -1.19360 -0.00058 0.00000 0.02083 0.02103 -1.17257 D22 0.93438 0.00004 0.00000 0.03058 0.03056 0.96494 D23 0.97212 -0.00061 0.00000 0.01947 0.01908 0.99120 D24 2.98023 -0.00085 0.00000 0.01477 0.01444 2.99467 D25 -1.17498 -0.00022 0.00000 0.02451 0.02397 -1.15101 D26 -0.02073 -0.00011 0.00000 -0.03028 -0.03015 -0.05088 D27 -0.07340 -0.00048 0.00000 -0.04375 -0.04336 -0.11675 D28 1.78654 -0.00054 0.00000 -0.04088 -0.04082 1.74572 D29 -1.79030 -0.00021 0.00000 0.02364 0.02391 -1.76639 D30 0.42594 0.00021 0.00000 -0.02678 -0.02680 0.39915 D31 0.00581 0.00008 0.00000 -0.04211 -0.04243 -0.03661 D32 -0.04685 -0.00029 0.00000 -0.05558 -0.05563 -0.10249 D33 1.81308 -0.00035 0.00000 -0.05272 -0.05310 1.75999 D34 -1.76376 -0.00002 0.00000 0.01181 0.01164 -1.75212 D35 0.45249 0.00040 0.00000 -0.03861 -0.03907 0.41341 D36 -1.82736 0.00032 0.00000 -0.03373 -0.03373 -1.86110 D37 -1.88003 -0.00005 0.00000 -0.04720 -0.04694 -1.92697 D38 -0.02009 -0.00011 0.00000 -0.04434 -0.04440 -0.06450 D39 2.68625 0.00022 0.00000 0.02019 0.02033 2.70658 D40 -1.38069 0.00064 0.00000 -0.03023 -0.03038 -1.41107 D41 1.80350 -0.00028 0.00000 0.00049 0.00041 1.80391 D42 1.75084 -0.00065 0.00000 -0.01298 -0.01280 1.73804 D43 -2.67241 -0.00071 0.00000 -0.01012 -0.01026 -2.68267 D44 0.03393 -0.00038 0.00000 0.05440 0.05447 0.08840 D45 2.25018 0.00004 0.00000 0.00398 0.00376 2.25394 Item Value Threshold Converged? Maximum Force 0.009883 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.071721 0.001800 NO RMS Displacement 0.022017 0.001200 NO Predicted change in Energy=-4.647628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092475 0.037924 0.194767 2 6 0 -0.216762 -0.096012 1.531284 3 6 0 2.467689 0.013109 0.661529 4 6 0 1.421736 0.074290 -0.243513 5 1 0 1.626199 0.252662 -1.310265 6 1 0 3.497591 0.195127 0.325031 7 1 0 -1.241728 0.078233 1.887915 8 6 0 2.100593 1.730324 1.732152 9 1 0 2.950469 1.529270 2.403653 10 1 0 2.331415 2.400508 0.888435 11 6 0 0.808167 1.698490 2.222240 12 1 0 0.613891 1.414812 3.264473 13 1 0 0.007472 2.265105 1.729008 14 1 0 -0.692955 0.346854 -0.514544 15 1 0 2.381016 -0.589618 1.580385 16 1 0 0.399518 -0.708308 2.206589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378349 0.000000 3 C 2.420769 2.823944 0.000000 4 C 1.400124 2.421484 1.384507 0.000000 5 H 2.159524 3.404774 2.157188 1.100719 0.000000 6 H 3.411230 3.916150 1.098663 2.155694 2.485882 7 H 2.156032 1.099136 3.907433 3.411311 4.299277 8 C 3.043075 2.957362 2.056653 2.665811 3.415383 9 H 3.907865 3.665231 2.359410 3.385480 4.144466 10 H 3.328036 3.624786 2.402026 2.742282 3.153546 11 C 2.716678 2.179023 2.833786 3.015698 3.903612 12 H 3.404525 2.444692 3.489507 3.841300 4.827380 13 H 2.705819 2.379969 3.501951 3.269657 3.988407 14 H 1.102480 2.146696 3.388835 2.149342 2.453675 15 H 2.747938 2.644714 1.102311 2.165085 3.104037 16 H 2.167617 1.100338 2.680482 2.767740 3.846618 6 7 8 9 10 6 H 0.000000 7 H 4.991734 0.000000 8 C 2.507673 3.731592 0.000000 9 H 2.529812 4.466095 1.101646 0.000000 10 H 2.557556 4.377130 1.101946 1.854230 0.000000 11 C 3.618356 2.634213 1.382593 2.156618 2.142930 12 H 4.294610 2.669210 2.158203 2.492731 3.093064 13 H 4.293820 2.523522 2.160360 3.107704 2.474996 14 H 4.276515 2.478934 3.842596 4.815446 3.915693 15 H 1.854314 3.696603 2.341752 2.343444 3.069545 16 H 3.735574 1.847671 3.010926 3.398961 3.890307 11 12 13 14 15 11 C 0.000000 12 H 1.097482 0.000000 13 H 1.097926 1.856985 0.000000 14 H 3.401511 4.138762 3.033779 0.000000 15 H 2.849784 3.158579 3.715540 3.836015 0.000000 16 H 2.441294 2.381746 3.036934 3.116316 2.081478 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 1.416555 -0.236784 -0.307654 2 6 0 0.887721 -1.214760 0.507051 3 6 0 -0.138782 1.415863 0.534845 4 6 0 0.923318 1.073381 -0.284612 5 1 0 1.325569 1.806648 -1.000220 6 1 0 -0.615284 2.400763 0.434955 7 1 0 1.135468 -2.272975 0.343030 8 6 0 -1.594783 0.198737 -0.257925 9 1 0 -2.329524 0.541058 0.488128 10 1 0 -1.632724 0.736387 -1.219059 11 6 0 -1.154584 -1.111850 -0.245637 12 1 0 -1.484770 -1.803601 0.539809 13 1 0 -0.770484 -1.582807 -1.160026 14 1 0 2.073191 -0.525882 -1.144740 15 1 0 -0.263986 0.939342 1.520918 16 1 0 0.525865 -0.986454 1.520796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3884562 3.8672507 2.4737290 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 125.1557994789 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= 10.198143 Diff= 0.586D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.750852 Diff=-0.645D+01 RMSDP= 0.811D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.170467 Diff=-0.580D+00 RMSDP= 0.454D-02. It= 4 PL= 0.216D-02 DiagD=F ESCF= 3.044886 Diff=-0.126D+00 RMSDP= 0.867D-03. It= 5 PL= 0.944D-03 DiagD=F ESCF= 3.071152 Diff= 0.263D-01 RMSDP= 0.446D-03. It= 6 PL= 0.427D-03 DiagD=F ESCF= 3.069885 Diff=-0.127D-02 RMSDP= 0.440D-03. It= 7 PL= 0.102D-03 DiagD=F ESCF= 3.069044 Diff=-0.842D-03 RMSDP= 0.618D-04. It= 8 PL= 0.580D-04 DiagD=F ESCF= 3.069379 Diff= 0.335D-03 RMSDP= 0.456D-04. 3-point extrapolation. It= 9 PL= 0.353D-04 DiagD=F ESCF= 3.069368 Diff=-0.105D-04 RMSDP= 0.896D-04. It= 10 PL= 0.119D-03 DiagD=F ESCF= 3.069359 Diff=-0.915D-05 RMSDP= 0.573D-04. It= 11 PL= 0.439D-04 DiagD=F ESCF= 3.069376 Diff= 0.167D-04 RMSDP= 0.425D-04. It= 12 PL= 0.278D-04 DiagD=F ESCF= 3.069367 Diff=-0.899D-05 RMSDP= 0.923D-04. It= 13 PL= 0.641D-05 DiagD=F ESCF= 3.069341 Diff=-0.265D-04 RMSDP= 0.951D-05. It= 14 PL= 0.489D-05 DiagD=F ESCF= 3.069356 Diff= 0.154D-04 RMSDP= 0.711D-05. 3-point extrapolation. It= 15 PL= 0.407D-05 DiagD=F ESCF= 3.069356 Diff=-0.251D-06 RMSDP= 0.211D-04. It= 16 PL= 0.183D-04 DiagD=F ESCF= 3.069356 Diff=-0.826D-07 RMSDP= 0.798D-05. It= 17 PL= 0.471D-05 DiagD=F ESCF= 3.069356 Diff= 0.171D-06 RMSDP= 0.604D-05. It= 18 PL= 0.361D-05 DiagD=F ESCF= 3.069356 Diff=-0.180D-06 RMSDP= 0.182D-04. It= 19 PL= 0.504D-06 DiagD=F ESCF= 3.069355 Diff=-0.939D-06 RMSDP= 0.234D-06. It= 20 PL= 0.263D-06 DiagD=F ESCF= 3.069355 Diff= 0.699D-06 RMSDP= 0.159D-06. It= 21 PL= 0.160D-06 DiagD=F ESCF= 3.069355 Diff=-0.148D-09 RMSDP= 0.222D-06. It= 22 PL= 0.357D-07 DiagD=F ESCF= 3.069355 Diff=-0.172D-09 RMSDP= 0.367D-07. Energy= 0.112798939410 NIter= 23. Dipole moment= -0.207720 -0.052049 0.056362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003180418 0.005608312 -0.001525962 2 6 0.000472811 0.000676553 0.002844291 3 6 -0.000051812 0.001011282 0.000317753 4 6 -0.002829857 -0.007466951 -0.001037860 5 1 -0.000218830 0.003210535 0.000578978 6 1 0.000550286 -0.000781645 -0.000788817 7 1 0.000408654 0.000404999 -0.000638569 8 6 0.000436088 0.003642583 0.000792105 9 1 -0.000514216 -0.000302458 0.000469050 10 1 0.000636841 -0.001454189 -0.000731300 11 6 -0.003452646 -0.004865821 -0.000451748 12 1 -0.000184714 -0.000992147 0.000460167 13 1 0.000565345 0.002445997 0.000518756 14 1 -0.000474288 -0.002830189 -0.000786098 15 1 0.000731708 -0.000122018 -0.000132193 16 1 0.000744211 0.001815158 0.000111445 ------------------------------------------------------------------- Cartesian Forces: Max 0.007466951 RMS 0.002072649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002436742 RMS 0.000685685 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 13 14 15 16 18 20 22 23 24 Eigenvalues --- -0.09142 -0.00101 0.00544 0.01075 0.01117 Eigenvalues --- 0.01261 0.01359 0.01852 0.02212 0.02470 Eigenvalues --- 0.02717 0.03061 0.03219 0.03752 0.03911 Eigenvalues --- 0.04812 0.05348 0.06043 0.06179 0.06842 Eigenvalues --- 0.07553 0.08353 0.08496 0.08553 0.09291 Eigenvalues --- 0.10108 0.15098 0.18315 0.26520 0.29617 Eigenvalues --- 0.30986 0.31109 0.31999 0.32850 0.34026 Eigenvalues --- 0.35689 0.35988 0.37042 0.39944 0.41323 Eigenvalues --- 0.54260 0.642541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15686 0.14845 0.00291 -0.00916 0.46356 R6 R7 R8 R9 R10 1 -0.00130 -0.07674 -0.01709 0.50329 -0.00029 R11 R12 R13 R14 R15 1 0.00218 0.25862 0.18550 0.00007 -0.00031 R16 R17 R18 R19 A1 1 -0.14727 -0.00195 -0.00133 0.15676 0.01666 A2 A3 A4 A5 A6 1 0.01234 -0.03769 0.03092 0.00978 0.07522 A7 A8 A9 A10 A11 1 -0.00787 0.05538 -0.03090 0.04460 -0.00627 A12 A13 A14 A15 A16 1 -0.08635 0.00619 -0.05040 0.04068 -0.07422 A17 A18 A19 A20 A21 1 -0.07511 0.00603 -0.06783 -0.06265 -0.01371 A22 A23 A24 A25 A26 1 -0.02096 0.04682 0.04099 -0.03241 -0.04711 A27 A28 A29 A30 A31 1 -0.04444 -0.03775 -0.04713 -0.04201 -0.03234 A32 A33 A34 A35 A36 1 0.03728 0.03360 -0.00137 -0.02957 -0.04752 A37 D1 D2 D3 D4 1 -0.06819 -0.13809 0.01195 0.15692 -0.09115 D5 D6 D7 D8 D9 1 0.05888 0.20386 0.03639 0.07272 -0.00326 D10 D11 D12 D13 D14 1 0.03306 -0.00677 -0.01875 0.00680 0.10774 D15 D16 D17 D18 D19 1 0.06556 -0.02690 -0.06908 -0.13772 -0.17990 D20 D21 D22 D23 D24 1 0.01138 -0.02126 -0.00891 -0.01292 -0.04555 D25 D26 D27 D28 D29 1 -0.03321 0.00442 0.00964 -0.05859 0.06574 D30 D31 D32 D33 D34 1 -0.00446 0.00177 0.00699 -0.06124 0.06309 D35 D36 D37 D38 D39 1 -0.00711 0.07026 0.07549 0.00725 0.13159 D40 D41 D42 D43 D44 1 0.06139 -0.06429 -0.05907 -0.12730 -0.00297 D45 1 -0.07317 RFO step: Lambda0=1.119996106D-05 Lambda=-2.46143940D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.02326351 RMS(Int)= 0.00036992 Iteration 2 RMS(Cart)= 0.00040191 RMS(Int)= 0.00017127 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60470 0.00200 0.00000 -0.00331 -0.00314 2.60156 R2 2.64585 -0.00244 0.00000 0.00888 0.00907 2.65492 R3 2.08338 0.00005 0.00000 -0.00074 -0.00074 2.08264 R4 2.07707 -0.00001 0.00000 0.00090 0.00090 2.07797 R5 4.11776 -0.00078 0.00000 -0.06821 -0.06838 4.04937 R6 2.07934 -0.00016 0.00000 0.00045 0.00052 2.07986 R7 2.61634 0.00094 0.00000 -0.00712 -0.00709 2.60925 R8 2.07617 0.00010 0.00000 0.00056 0.00066 2.07683 R9 3.88651 0.00117 0.00000 0.05130 0.05108 3.93759 R10 2.08307 -0.00010 0.00000 -0.00100 -0.00100 2.08207 R11 2.08006 -0.00008 0.00000 0.00093 0.00093 2.08099 R12 4.73881 0.00087 0.00000 0.05533 0.05540 4.79422 R13 4.97794 -0.00069 0.00000 -0.06580 -0.06568 4.91226 R14 2.08181 -0.00006 0.00000 -0.00146 -0.00146 2.08035 R15 2.08238 -0.00019 0.00000 -0.00212 -0.00212 2.08025 R16 2.61272 0.00137 0.00000 0.00178 0.00159 2.61431 R17 2.07394 0.00073 0.00000 0.00237 0.00237 2.07631 R18 2.07478 0.00062 0.00000 0.00160 0.00160 2.07638 R19 4.61338 -0.00198 0.00000 -0.06646 -0.06652 4.54686 A1 2.11654 0.00004 0.00000 -0.00433 -0.00406 2.11248 A2 2.08432 0.00009 0.00000 0.00413 0.00394 2.08826 A3 2.05747 0.00012 0.00000 0.00384 0.00361 2.06108 A4 2.10415 -0.00060 0.00000 -0.00488 -0.00512 2.09903 A5 1.69302 0.00102 0.00000 0.01802 0.01790 1.71092 A6 2.12177 0.00000 0.00000 -0.00062 -0.00036 2.12140 A7 1.99475 0.00045 0.00000 0.00052 0.00045 1.99521 A8 2.09515 -0.00019 0.00000 -0.00065 -0.00076 2.09439 A9 1.74015 0.00083 0.00000 -0.00150 -0.00171 1.73844 A10 2.10559 -0.00006 0.00000 0.00782 0.00775 2.11334 A11 2.00380 0.00001 0.00000 -0.00217 -0.00203 2.00177 A12 1.57937 -0.00014 0.00000 -0.01570 -0.01562 1.56375 A13 2.10768 -0.00020 0.00000 0.00207 0.00209 2.10977 A14 2.07594 -0.00015 0.00000 -0.00126 -0.00149 2.07444 A15 2.09480 0.00021 0.00000 -0.00362 -0.00384 2.09096 A16 1.59803 0.00004 0.00000 -0.01245 -0.01228 1.58574 A17 1.64270 -0.00044 0.00000 -0.03157 -0.03141 1.61129 A18 1.90938 -0.00009 0.00000 0.00458 0.00432 1.91370 A19 1.36998 0.00026 0.00000 0.00712 0.00733 1.37731 A20 1.39591 -0.00058 0.00000 -0.03988 -0.03963 1.35628 A21 2.35402 -0.00014 0.00000 -0.00184 -0.00244 2.35158 A22 1.99995 0.00000 0.00000 0.00741 0.00687 2.00683 A23 2.09541 -0.00030 0.00000 0.00025 0.00022 2.09563 A24 2.07284 0.00053 0.00000 0.01165 0.01146 2.08429 A25 1.92437 -0.00062 0.00000 -0.00127 -0.00151 1.92286 A26 1.57580 -0.00008 0.00000 -0.00056 -0.00043 1.57537 A27 1.51029 0.00097 0.00000 0.03856 0.03865 1.54894 A28 2.34145 -0.00060 0.00000 0.00687 0.00648 2.34793 A29 1.39366 0.00009 0.00000 -0.01227 -0.01214 1.38152 A30 1.25865 0.00073 0.00000 0.04013 0.04012 1.29878 A31 0.74149 0.00027 0.00000 0.01111 0.01127 0.75275 A32 2.10372 0.00028 0.00000 -0.00478 -0.00486 2.09886 A33 2.10667 -0.00044 0.00000 -0.00625 -0.00654 2.10013 A34 1.74863 -0.00050 0.00000 -0.01649 -0.01675 1.73188 A35 2.01631 0.00008 0.00000 -0.00168 -0.00201 2.01430 A36 1.28870 -0.00026 0.00000 0.00398 0.00410 1.29280 A37 1.96474 0.00112 0.00000 0.04789 0.04804 2.01278 D1 2.92529 0.00081 0.00000 0.01482 0.01460 2.93989 D2 1.03657 0.00030 0.00000 0.00738 0.00724 1.04381 D3 -0.61003 0.00044 0.00000 -0.00009 -0.00018 -0.61021 D4 0.02643 -0.00041 0.00000 -0.00321 -0.00334 0.02309 D5 -1.86229 -0.00092 0.00000 -0.01065 -0.01070 -1.87299 D6 2.77430 -0.00079 0.00000 -0.01813 -0.01812 2.75618 D7 -0.03115 -0.00027 0.00000 0.01524 0.01521 -0.01594 D8 -3.06798 0.00122 0.00000 0.04624 0.04634 -3.02164 D9 2.87132 0.00092 0.00000 0.03306 0.03294 2.90426 D10 -0.16552 0.00242 0.00000 0.06407 0.06407 -0.10145 D11 -0.87356 0.00035 0.00000 -0.03024 -0.03023 -0.90379 D12 -3.01885 0.00023 0.00000 -0.02445 -0.02436 -3.04321 D13 1.24748 0.00016 0.00000 -0.02190 -0.02181 1.22567 D14 -2.97931 0.00045 0.00000 0.01559 0.01581 -2.96350 D15 0.05640 -0.00108 0.00000 -0.01560 -0.01547 0.04093 D16 -1.08306 0.00076 0.00000 0.02066 0.02080 -1.06227 D17 1.95264 -0.00077 0.00000 -0.01053 -0.01048 1.94216 D18 0.59937 0.00110 0.00000 0.00297 0.00298 0.60235 D19 -2.64811 -0.00044 0.00000 -0.02823 -0.02830 -2.67641 D20 3.10714 -0.00054 0.00000 -0.04255 -0.04266 3.06448 D21 -1.17257 -0.00057 0.00000 -0.03824 -0.03821 -1.21078 D22 0.96494 -0.00021 0.00000 -0.03858 -0.03866 0.92628 D23 0.99120 -0.00055 0.00000 -0.04713 -0.04727 0.94393 D24 2.99467 -0.00057 0.00000 -0.04283 -0.04281 2.95186 D25 -1.15101 -0.00021 0.00000 -0.04316 -0.04326 -1.19427 D26 -0.05088 0.00012 0.00000 0.03828 0.03830 -0.01258 D27 -0.11675 -0.00022 0.00000 0.05410 0.05437 -0.06239 D28 1.74572 -0.00027 0.00000 0.03424 0.03424 1.77996 D29 -1.76639 -0.00050 0.00000 -0.00624 -0.00606 -1.77245 D30 0.39915 0.00029 0.00000 0.03915 0.03910 0.43825 D31 -0.03661 0.00022 0.00000 0.06119 0.06100 0.02438 D32 -0.10249 -0.00011 0.00000 0.07701 0.07706 -0.02542 D33 1.75999 -0.00017 0.00000 0.05714 0.05694 1.81692 D34 -1.75212 -0.00039 0.00000 0.01667 0.01664 -1.73548 D35 0.41341 0.00040 0.00000 0.06206 0.06180 0.47521 D36 -1.86110 0.00027 0.00000 0.05072 0.05073 -1.81037 D37 -1.92697 -0.00006 0.00000 0.06654 0.06680 -1.86017 D38 -0.06450 -0.00011 0.00000 0.04667 0.04667 -0.01783 D39 2.70658 -0.00034 0.00000 0.00620 0.00637 2.71295 D40 -1.41107 0.00045 0.00000 0.05159 0.05153 -1.35954 D41 1.80391 -0.00022 0.00000 0.00784 0.00769 1.81160 D42 1.73804 -0.00055 0.00000 0.02367 0.02376 1.76180 D43 -2.68267 -0.00061 0.00000 0.00380 0.00363 -2.67904 D44 0.08840 -0.00083 0.00000 -0.03667 -0.03667 0.05173 D45 2.25394 -0.00004 0.00000 0.00872 0.00849 2.26243 Item Value Threshold Converged? Maximum Force 0.002437 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.074140 0.001800 NO RMS Displacement 0.023253 0.001200 NO Predicted change in Energy=-8.984205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092310 0.034332 0.200104 2 6 0 -0.200216 -0.078910 1.540578 3 6 0 2.474808 0.004937 0.641030 4 6 0 1.422516 0.066904 -0.250778 5 1 0 1.618162 0.272780 -1.314734 6 1 0 3.499953 0.198919 0.295663 7 1 0 -1.226352 0.085956 1.899764 8 6 0 2.090948 1.725550 1.751829 9 1 0 2.922499 1.490640 2.433927 10 1 0 2.352958 2.382534 0.908305 11 6 0 0.787131 1.699809 2.213667 12 1 0 0.574658 1.428963 3.257086 13 1 0 0.009216 2.292311 1.712572 14 1 0 -0.703265 0.312848 -0.509886 15 1 0 2.405315 -0.595755 1.562043 16 1 0 0.426144 -0.679047 2.217970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376686 0.000000 3 C 2.423133 2.823467 0.000000 4 C 1.404921 2.421462 1.380753 0.000000 5 H 2.163288 3.403379 2.151882 1.101211 0.000000 6 H 3.412953 3.913854 1.099013 2.152154 2.477897 7 H 2.151832 1.099614 3.910187 3.411993 4.296413 8 C 3.043455 2.924061 2.083682 2.684836 3.426059 9 H 3.888543 3.607341 2.371122 3.388896 4.151739 10 H 3.335585 3.602383 2.395673 2.751606 3.151648 11 C 2.703891 2.142835 2.862521 3.023836 3.895720 12 H 3.394524 2.412573 3.533011 3.857354 4.829824 13 H 2.718995 2.386657 3.529791 3.287036 3.978919 14 H 1.102087 2.147309 3.394048 2.155591 2.457317 15 H 2.757151 2.656385 1.101782 2.165948 3.106414 16 H 2.166135 1.100614 2.674247 2.764764 3.847971 6 7 8 9 10 6 H 0.000000 7 H 4.992380 0.000000 8 C 2.536990 3.703327 0.000000 9 H 2.564014 4.412645 1.100871 0.000000 10 H 2.541476 4.366774 1.100823 1.856711 0.000000 11 C 3.645657 2.599456 1.383436 2.156865 2.149860 12 H 4.340551 2.624810 2.157057 2.488725 3.096517 13 H 4.309892 2.535680 2.157862 3.106485 2.479538 14 H 4.281230 2.476190 3.862474 4.816575 3.954157 15 H 1.852959 3.710498 2.350171 2.319635 3.049642 16 H 3.730200 1.848574 2.961578 3.314509 3.847221 11 12 13 14 15 11 C 0.000000 12 H 1.098738 0.000000 13 H 1.098775 1.857584 0.000000 14 H 3.400394 4.131450 3.060265 0.000000 15 H 2.883184 3.213092 3.755646 3.844700 0.000000 16 H 2.406094 2.354893 3.042734 3.114582 2.086696 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 1.365775 -0.444023 -0.295822 2 6 0 0.675981 -1.318592 0.513237 3 6 0 0.081994 1.441676 0.521259 4 6 0 1.078414 0.931167 -0.286830 5 1 0 1.569470 1.581581 -1.027431 6 1 0 -0.245616 2.483466 0.398065 7 1 0 0.772300 -2.403929 0.365189 8 6 0 -1.555094 0.409895 -0.251462 9 1 0 -2.212223 0.842695 0.518463 10 1 0 -1.517430 0.969525 -1.198672 11 6 0 -1.290398 -0.947981 -0.253408 12 1 0 -1.720463 -1.596960 0.521895 13 1 0 -0.997243 -1.454785 -1.183202 14 1 0 1.998983 -0.836567 -1.107951 15 1 0 -0.123408 1.008849 1.513425 16 1 0 0.335597 -1.026732 1.518378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3739828 3.8841322 2.4707036 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 125.1569604872 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= 9.316427 Diff= 0.498D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.548158 Diff=-0.577D+01 RMSDP= 0.676D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.108344 Diff=-0.440D+00 RMSDP= 0.335D-02. It= 4 PL= 0.143D-02 DiagD=F ESCF= 3.034025 Diff=-0.743D-01 RMSDP= 0.559D-03. It= 5 PL= 0.630D-03 DiagD=F ESCF= 3.050904 Diff= 0.169D-01 RMSDP= 0.288D-03. It= 6 PL= 0.285D-03 DiagD=F ESCF= 3.050376 Diff=-0.528D-03 RMSDP= 0.289D-03. It= 7 PL= 0.687D-04 DiagD=F ESCF= 3.050017 Diff=-0.359D-03 RMSDP= 0.500D-04. It= 8 PL= 0.368D-04 DiagD=F ESCF= 3.050152 Diff= 0.134D-03 RMSDP= 0.373D-04. 3-point extrapolation. It= 9 PL= 0.243D-04 DiagD=F ESCF= 3.050145 Diff=-0.696D-05 RMSDP= 0.697D-04. It= 10 PL= 0.825D-04 DiagD=F ESCF= 3.050137 Diff=-0.724D-05 RMSDP= 0.479D-04. It= 11 PL= 0.314D-04 DiagD=F ESCF= 3.050150 Diff= 0.130D-04 RMSDP= 0.358D-04. It= 12 PL= 0.209D-04 DiagD=F ESCF= 3.050144 Diff=-0.636D-05 RMSDP= 0.744D-04. It= 13 PL= 0.540D-05 DiagD=F ESCF= 3.050127 Diff=-0.175D-04 RMSDP= 0.885D-05. 4-point extrapolation. It= 14 PL= 0.396D-05 DiagD=F ESCF= 3.050136 Diff= 0.958D-05 RMSDP= 0.670D-05. It= 15 PL= 0.649D-05 DiagD=F ESCF= 3.050136 Diff=-0.106D-06 RMSDP= 0.296D-04. It= 16 PL= 0.232D-05 DiagD=F ESCF= 3.050133 Diff=-0.303D-05 RMSDP= 0.412D-05. It= 17 PL= 0.184D-05 DiagD=F ESCF= 3.050136 Diff= 0.272D-05 RMSDP= 0.310D-05. 3-point extrapolation. It= 18 PL= 0.139D-05 DiagD=F ESCF= 3.050136 Diff=-0.476D-07 RMSDP= 0.768D-05. It= 19 PL= 0.549D-05 DiagD=F ESCF= 3.050136 Diff=-0.231D-07 RMSDP= 0.361D-05. It= 20 PL= 0.162D-05 DiagD=F ESCF= 3.050136 Diff= 0.457D-07 RMSDP= 0.273D-05. It= 21 PL= 0.121D-05 DiagD=F ESCF= 3.050136 Diff=-0.368D-07 RMSDP= 0.761D-05. It= 22 PL= 0.293D-06 DiagD=F ESCF= 3.050136 Diff=-0.168D-06 RMSDP= 0.219D-06. It= 23 PL= 0.177D-06 DiagD=F ESCF= 3.050136 Diff= 0.119D-06 RMSDP= 0.166D-06. It= 24 PL= 0.120D-06 DiagD=F ESCF= 3.050136 Diff=-0.138D-09 RMSDP= 0.316D-06. It= 25 PL= 0.394D-07 DiagD=F ESCF= 3.050136 Diff=-0.312D-09 RMSDP= 0.467D-07. Energy= 0.112092618900 NIter= 26. Dipole moment= -0.212738 -0.032455 0.052901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008448786 0.004016199 -0.006267220 2 6 -0.001393077 -0.000598582 0.004756405 3 6 0.001825622 -0.000119593 0.001488276 4 6 -0.008590446 -0.004411453 -0.000457628 5 1 -0.000708234 0.001863774 0.000491424 6 1 0.000313850 -0.000513369 -0.000396714 7 1 0.000340729 0.000265244 -0.000330390 8 6 -0.000431322 0.002009462 0.000614533 9 1 -0.000315771 0.000191846 0.000418707 10 1 0.000251879 -0.000576539 -0.000209504 11 6 -0.000866317 -0.001912562 -0.000090074 12 1 -0.000087684 -0.000610429 0.000279016 13 1 0.000375131 0.001513054 0.000381716 14 1 -0.000025017 -0.001956058 -0.000566576 15 1 0.000291423 -0.000150831 -0.000179573 16 1 0.000570450 0.000989837 0.000067602 ------------------------------------------------------------------- Cartesian Forces: Max 0.008590446 RMS 0.002389968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007458373 RMS 0.001017926 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.09225 -0.00688 0.00416 0.01059 0.01128 Eigenvalues --- 0.01277 0.01321 0.01680 0.02193 0.02473 Eigenvalues --- 0.02703 0.03049 0.03252 0.03775 0.03908 Eigenvalues --- 0.04833 0.05371 0.06082 0.06176 0.06849 Eigenvalues --- 0.07573 0.08476 0.08499 0.08590 0.09289 Eigenvalues --- 0.10194 0.15117 0.18392 0.28158 0.29919 Eigenvalues --- 0.30986 0.31109 0.32112 0.33028 0.34031 Eigenvalues --- 0.35750 0.36074 0.37042 0.39955 0.41357 Eigenvalues --- 0.54458 0.648391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15993 0.15213 0.00297 -0.00907 0.46272 R6 R7 R8 R9 R10 1 -0.00084 -0.08167 -0.01713 0.50242 -0.00021 R11 R12 R13 R14 R15 1 0.00217 0.27108 0.18190 -0.00033 -0.00021 R16 R17 R18 R19 A1 1 -0.14930 -0.00160 -0.00122 0.16081 0.01865 A2 A3 A4 A5 A6 1 0.01185 -0.03834 0.03369 0.00832 0.07559 A7 A8 A9 A10 A11 1 -0.00754 0.05492 -0.03381 0.04133 -0.00522 A12 A13 A14 A15 A16 1 -0.09140 0.00523 -0.04696 0.03869 -0.07329 A17 A18 A19 A20 A21 1 -0.07243 0.00452 -0.06929 -0.05662 -0.01596 A22 A23 A24 A25 A26 1 -0.02383 0.04757 0.03670 -0.03040 -0.04521 A27 A28 A29 A30 A31 1 -0.04630 -0.03599 -0.04430 -0.04507 -0.03297 A32 A33 A34 A35 A36 1 0.03634 0.03674 0.00182 -0.02800 -0.04586 A37 D1 D2 D3 D4 1 -0.07104 -0.14105 0.01029 0.15118 -0.09551 D5 D6 D7 D8 D9 1 0.05583 0.19672 0.03746 0.06016 -0.00125 D10 D11 D12 D13 D14 1 0.02146 -0.00413 -0.01667 0.01010 0.09750 D15 D16 D17 D18 D19 1 0.06795 -0.03038 -0.05993 -0.15074 -0.18029 D20 D21 D22 D23 D24 1 0.01615 -0.01407 -0.00508 -0.00498 -0.03520 D25 D26 D27 D28 D29 1 -0.02621 -0.00096 0.00163 -0.06035 0.05959 D30 D31 D32 D33 D34 1 -0.00938 -0.00769 -0.00510 -0.06708 0.05287 D35 D36 D37 D38 D39 1 -0.01611 0.06447 0.06705 0.00508 0.12502 D40 D41 D42 D43 D44 1 0.05604 -0.07014 -0.06756 -0.12953 -0.00959 D45 1 -0.07857 RFO step: Lambda0=2.358063818D-05 Lambda=-7.05682081D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.051 Iteration 1 RMS(Cart)= 0.02415003 RMS(Int)= 0.00051584 Iteration 2 RMS(Cart)= 0.00048418 RMS(Int)= 0.00023004 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00023004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60156 0.00481 0.00000 0.01698 0.01719 2.61875 R2 2.65492 -0.00746 0.00000 -0.02356 -0.02324 2.63167 R3 2.08264 -0.00011 0.00000 0.00047 0.00047 2.08311 R4 2.07797 -0.00009 0.00000 -0.00196 -0.00184 2.07613 R5 4.04937 0.00016 0.00000 0.04949 0.04942 4.09879 R6 2.07986 -0.00008 0.00000 0.00153 0.00162 2.08148 R7 2.60925 0.00306 0.00000 0.01738 0.01749 2.62674 R8 2.07683 0.00005 0.00000 -0.00198 -0.00175 2.07509 R9 3.93759 0.00140 0.00000 -0.03022 -0.03011 3.90747 R10 2.08207 -0.00009 0.00000 -0.00019 -0.00019 2.08187 R11 2.08099 -0.00025 0.00000 0.00052 0.00052 2.08151 R12 4.79422 0.00057 0.00000 -0.09143 -0.09165 4.70257 R13 4.91226 -0.00030 0.00000 0.06284 0.06278 4.97504 R14 2.08035 -0.00002 0.00000 0.00233 0.00233 2.08268 R15 2.08025 -0.00012 0.00000 0.00056 0.00056 2.08082 R16 2.61431 -0.00011 0.00000 0.00475 0.00443 2.61875 R17 2.07631 0.00043 0.00000 -0.00164 -0.00164 2.07467 R18 2.07638 0.00038 0.00000 -0.00186 -0.00186 2.07452 R19 4.54686 -0.00096 0.00000 -0.00122 -0.00136 4.54550 A1 2.11248 0.00019 0.00000 0.00441 0.00439 2.11687 A2 2.08826 0.00023 0.00000 -0.00719 -0.00717 2.08108 A3 2.06108 -0.00026 0.00000 0.00133 0.00132 2.06240 A4 2.09903 -0.00012 0.00000 0.00178 0.00205 2.10108 A5 1.71092 0.00072 0.00000 -0.00839 -0.00853 1.70239 A6 2.12140 -0.00012 0.00000 -0.00203 -0.00228 2.11913 A7 1.99521 0.00025 0.00000 0.00871 0.00842 2.00363 A8 2.09439 0.00003 0.00000 -0.00149 -0.00073 2.09366 A9 1.73844 0.00079 0.00000 0.01723 0.01704 1.75548 A10 2.11334 -0.00016 0.00000 -0.00177 -0.00246 2.11088 A11 2.00177 -0.00001 0.00000 -0.00142 -0.00159 2.00018 A12 1.56375 -0.00006 0.00000 0.03156 0.03162 1.59537 A13 2.10977 0.00000 0.00000 0.00141 0.00104 2.11081 A14 2.07444 -0.00074 0.00000 -0.01402 -0.01417 2.06027 A15 2.09096 0.00064 0.00000 0.00747 0.00719 2.09816 A16 1.58574 0.00026 0.00000 0.00210 0.00196 1.58770 A17 1.61129 -0.00008 0.00000 0.00180 0.00198 1.61327 A18 1.91370 -0.00030 0.00000 0.00800 0.00786 1.92155 A19 1.37731 0.00031 0.00000 0.01478 0.01504 1.39234 A20 1.35628 -0.00012 0.00000 -0.02261 -0.02238 1.33390 A21 2.35158 -0.00030 0.00000 0.01846 0.01778 2.36936 A22 2.00683 0.00000 0.00000 -0.00190 -0.00199 2.00483 A23 2.09563 -0.00018 0.00000 -0.00782 -0.00778 2.08786 A24 2.08429 0.00024 0.00000 0.00399 0.00400 2.08829 A25 1.92286 -0.00060 0.00000 -0.00914 -0.00950 1.91336 A26 1.57537 0.00000 0.00000 -0.01919 -0.01915 1.55622 A27 1.54894 0.00071 0.00000 -0.00572 -0.00542 1.54352 A28 2.34793 -0.00059 0.00000 -0.01517 -0.01563 2.33230 A29 1.38152 0.00009 0.00000 -0.02190 -0.02189 1.35962 A30 1.29878 0.00055 0.00000 0.00760 0.00778 1.30655 A31 0.75275 0.00013 0.00000 -0.00432 -0.00443 0.74832 A32 2.09886 0.00029 0.00000 0.00348 0.00325 2.10211 A33 2.10013 -0.00033 0.00000 0.00433 0.00419 2.10432 A34 1.73188 -0.00044 0.00000 -0.02096 -0.02106 1.71082 A35 2.01430 0.00001 0.00000 0.00593 0.00565 2.01995 A36 1.29280 -0.00011 0.00000 -0.00906 -0.00892 1.28388 A37 2.01278 0.00077 0.00000 -0.00202 -0.00209 2.01068 D1 2.93989 0.00036 0.00000 0.00128 0.00134 2.94123 D2 1.04381 0.00020 0.00000 -0.00743 -0.00728 1.03653 D3 -0.61021 0.00045 0.00000 0.02771 0.02771 -0.58250 D4 0.02309 -0.00045 0.00000 0.00872 0.00868 0.03177 D5 -1.87299 -0.00060 0.00000 0.00001 0.00005 -1.87294 D6 2.75618 -0.00035 0.00000 0.03515 0.03504 2.79122 D7 -0.01594 -0.00009 0.00000 0.00133 0.00139 -0.01455 D8 -3.02164 0.00068 0.00000 0.04413 0.04380 -2.97784 D9 2.90426 0.00076 0.00000 -0.00707 -0.00694 2.89732 D10 -0.10145 0.00154 0.00000 0.03573 0.03547 -0.06597 D11 -0.90379 0.00050 0.00000 -0.02379 -0.02370 -0.92749 D12 -3.04321 0.00032 0.00000 -0.01697 -0.01695 -3.06016 D13 1.22567 0.00032 0.00000 -0.02335 -0.02327 1.20240 D14 -2.96350 0.00031 0.00000 0.03504 0.03490 -2.92859 D15 0.04093 -0.00057 0.00000 -0.00983 -0.01008 0.03085 D16 -1.06227 0.00033 0.00000 0.00034 0.00034 -1.06193 D17 1.94216 -0.00056 0.00000 -0.04453 -0.04465 1.89751 D18 0.60235 0.00070 0.00000 0.04818 0.04813 0.65048 D19 -2.67641 -0.00018 0.00000 0.00332 0.00315 -2.67326 D20 3.06448 -0.00033 0.00000 -0.04010 -0.03992 3.02456 D21 -1.21078 -0.00032 0.00000 -0.04183 -0.04174 -1.25252 D22 0.92628 -0.00017 0.00000 -0.03445 -0.03423 0.89205 D23 0.94393 -0.00023 0.00000 -0.04607 -0.04624 0.89769 D24 2.95186 -0.00022 0.00000 -0.04780 -0.04806 2.90380 D25 -1.19427 -0.00007 0.00000 -0.04042 -0.04055 -1.23482 D26 -0.01258 0.00012 0.00000 0.03650 0.03636 0.02378 D27 -0.06239 -0.00011 0.00000 0.05327 0.05271 -0.00968 D28 1.77996 -0.00014 0.00000 0.00778 0.00744 1.78740 D29 -1.77245 -0.00021 0.00000 0.04766 0.04747 -1.72497 D30 0.43825 0.00023 0.00000 0.02993 0.02965 0.46789 D31 0.02438 0.00012 0.00000 0.06355 0.06403 0.08841 D32 -0.02542 -0.00011 0.00000 0.08032 0.08037 0.05495 D33 1.81692 -0.00014 0.00000 0.03484 0.03510 1.85202 D34 -1.73548 -0.00021 0.00000 0.07471 0.07514 -1.66034 D35 0.47521 0.00023 0.00000 0.05698 0.05731 0.53252 D36 -1.81037 0.00009 0.00000 0.03235 0.03253 -1.77784 D37 -1.86017 -0.00015 0.00000 0.04912 0.04888 -1.81129 D38 -0.01783 -0.00017 0.00000 0.00363 0.00360 -0.01422 D39 2.71295 -0.00024 0.00000 0.04351 0.04364 2.75659 D40 -1.35954 0.00019 0.00000 0.02578 0.02581 -1.33372 D41 1.81160 -0.00005 0.00000 0.04622 0.04631 1.85791 D42 1.76180 -0.00028 0.00000 0.06299 0.06265 1.82445 D43 -2.67904 -0.00031 0.00000 0.01750 0.01738 -2.66166 D44 0.05173 -0.00038 0.00000 0.05738 0.05742 0.10915 D45 2.26243 0.00006 0.00000 0.03965 0.03959 2.30202 Item Value Threshold Converged? Maximum Force 0.007458 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.088963 0.001800 NO RMS Displacement 0.024137 0.001200 NO Predicted change in Energy=-6.683930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090549 0.016999 0.197385 2 6 0 -0.206798 -0.090471 1.546618 3 6 0 2.470223 0.012089 0.643700 4 6 0 1.408090 0.059281 -0.251718 5 1 0 1.586562 0.302340 -1.311126 6 1 0 3.486973 0.245997 0.301205 7 1 0 -1.234181 0.065255 1.903330 8 6 0 2.103839 1.715256 1.757504 9 1 0 2.915642 1.455586 2.456208 10 1 0 2.399993 2.377461 0.929105 11 6 0 0.791679 1.719642 2.203159 12 1 0 0.556132 1.453620 3.241940 13 1 0 0.024183 2.299146 1.673758 14 1 0 -0.709390 0.290214 -0.510141 15 1 0 2.423845 -0.620032 1.544795 16 1 0 0.439445 -0.659609 2.233415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385783 0.000000 3 C 2.421171 2.827052 0.000000 4 C 1.392622 2.421633 1.390010 0.000000 5 H 2.143614 3.396637 2.164820 1.101487 0.000000 6 H 3.405718 3.912571 1.098088 2.159246 2.492859 7 H 2.160436 1.098639 3.913068 3.409672 4.283167 8 C 3.061272 2.940096 2.067746 2.695050 3.417660 9 H 3.892681 3.601010 2.359506 3.399301 4.158032 10 H 3.382414 3.642440 2.383563 2.784272 3.160132 11 C 2.722812 2.168988 2.857474 3.027075 3.871793 12 H 3.398523 2.416690 3.534488 3.856898 4.808080 13 H 2.718874 2.404118 3.503535 3.261848 3.916350 14 H 1.102335 2.151227 3.393912 2.145654 2.431690 15 H 2.768681 2.683416 1.101680 2.172714 3.115782 16 H 2.173694 1.101471 2.665039 2.762421 3.847726 6 7 8 9 10 6 H 0.000000 7 H 4.988864 0.000000 8 C 2.488491 3.726412 0.000000 9 H 2.536447 4.411318 1.102106 0.000000 10 H 2.473646 4.416178 1.101121 1.856822 0.000000 11 C 3.612986 2.632680 1.385782 2.155221 2.154672 12 H 4.323899 2.631474 2.160417 2.486899 3.098792 13 H 4.253262 2.574190 2.161692 3.111970 2.491007 14 H 4.274306 2.480092 3.884227 4.826818 4.012018 15 H 1.851152 3.738893 2.366689 2.319640 3.060165 16 H 3.720348 1.853485 2.938824 3.264237 3.843016 11 12 13 14 15 11 C 0.000000 12 H 1.097869 0.000000 13 H 1.097789 1.859322 0.000000 14 H 3.414450 4.127126 3.056690 0.000000 15 H 2.927710 3.266296 3.781086 3.855966 0.000000 16 H 2.405373 2.344456 3.039719 3.122353 2.100859 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 1.409240 -0.322253 -0.289794 2 6 0 0.791971 -1.263411 0.518658 3 6 0 -0.045522 1.436742 0.517469 4 6 0 1.004968 1.010395 -0.286787 5 1 0 1.419980 1.679214 -1.057319 6 1 0 -0.483063 2.432418 0.365867 7 1 0 0.987843 -2.334671 0.373591 8 6 0 -1.590436 0.286228 -0.234285 9 1 0 -2.265462 0.638551 0.562488 10 1 0 -1.632410 0.868580 -1.167865 11 6 0 -1.215245 -1.047196 -0.274339 12 1 0 -1.575146 -1.749485 0.488928 13 1 0 -0.862021 -1.499931 -1.209970 14 1 0 2.075520 -0.662067 -1.099572 15 1 0 -0.190866 1.020794 1.527203 16 1 0 0.395770 -0.996435 1.511123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3842310 3.8486971 2.4609403 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 125.0012081479 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= 9.014874 Diff= 0.468D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.491202 Diff=-0.552D+01 RMSDP= 0.622D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.100731 Diff=-0.390D+00 RMSDP= 0.285D-02. It= 4 PL= 0.171D-02 DiagD=F ESCF= 3.043510 Diff=-0.572D-01 RMSDP= 0.399D-03. It= 5 PL= 0.741D-03 DiagD=F ESCF= 3.057532 Diff= 0.140D-01 RMSDP= 0.198D-03. It= 6 PL= 0.333D-03 DiagD=F ESCF= 3.057276 Diff=-0.256D-03 RMSDP= 0.184D-03. It= 7 PL= 0.850D-04 DiagD=F ESCF= 3.057123 Diff=-0.154D-03 RMSDP= 0.192D-04. It= 8 PL= 0.469D-04 DiagD=F ESCF= 3.057185 Diff= 0.625D-04 RMSDP= 0.128D-04. It= 9 PL= 0.272D-04 DiagD=F ESCF= 3.057184 Diff=-0.868D-06 RMSDP= 0.219D-04. It= 10 PL= 0.304D-05 DiagD=F ESCF= 3.057183 Diff=-0.161D-05 RMSDP= 0.321D-05. It= 11 PL= 0.191D-05 DiagD=F ESCF= 3.057184 Diff= 0.813D-06 RMSDP= 0.242D-05. 3-point extrapolation. It= 12 PL= 0.130D-05 DiagD=F ESCF= 3.057184 Diff=-0.292D-07 RMSDP= 0.502D-05. It= 13 PL= 0.454D-05 DiagD=F ESCF= 3.057184 Diff=-0.224D-07 RMSDP= 0.297D-05. It= 14 PL= 0.157D-05 DiagD=F ESCF= 3.057184 Diff= 0.419D-07 RMSDP= 0.224D-05. It= 15 PL= 0.109D-05 DiagD=F ESCF= 3.057184 Diff=-0.249D-07 RMSDP= 0.528D-05. It= 16 PL= 0.408D-06 DiagD=F ESCF= 3.057183 Diff=-0.847D-07 RMSDP= 0.416D-06. It= 17 PL= 0.273D-06 DiagD=F ESCF= 3.057184 Diff= 0.525D-07 RMSDP= 0.318D-06. 3-point extrapolation. It= 18 PL= 0.198D-06 DiagD=F ESCF= 3.057184 Diff=-0.503D-09 RMSDP= 0.774D-06. It= 19 PL= 0.768D-06 DiagD=F ESCF= 3.057184 Diff=-0.253D-09 RMSDP= 0.373D-06. It= 20 PL= 0.234D-06 DiagD=F ESCF= 3.057184 Diff= 0.504D-09 RMSDP= 0.281D-06. It= 21 PL= 0.165D-06 DiagD=F ESCF= 3.057184 Diff=-0.390D-09 RMSDP= 0.672D-06. It= 22 PL= 0.337D-07 DiagD=F ESCF= 3.057184 Diff=-0.137D-08 RMSDP= 0.515D-07. Energy= 0.112351626523 NIter= 23. Dipole moment= -0.221551 -0.051541 0.042210 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004094121 0.002901454 0.007322631 2 6 0.003542602 0.002312930 -0.002732186 3 6 -0.003346404 0.001850904 -0.002668797 4 6 0.005513516 -0.001014272 0.001659486 5 1 0.001433244 0.000419878 0.000422573 6 1 0.001097303 -0.001784925 -0.001759291 7 1 0.000651477 0.000434732 -0.000473657 8 6 -0.001606506 -0.000296696 0.001043048 9 1 -0.000541605 0.001084320 0.000472475 10 1 -0.000416992 -0.000499179 -0.000131225 11 6 -0.000884694 -0.005893208 -0.002750322 12 1 -0.000004099 -0.000075201 0.000586018 13 1 0.000519091 0.002183034 0.000656420 14 1 -0.000550037 -0.002542149 -0.000465295 15 1 -0.000535288 0.000369060 -0.000212644 16 1 -0.000777488 0.000549318 -0.000969235 ------------------------------------------------------------------- Cartesian Forces: Max 0.007322631 RMS 0.002212194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005389009 RMS 0.001014422 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 12 13 14 16 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.09182 -0.00274 0.00486 0.01073 0.01130 Eigenvalues --- 0.01280 0.01344 0.02060 0.02242 0.02476 Eigenvalues --- 0.02696 0.03066 0.03260 0.03772 0.03903 Eigenvalues --- 0.04851 0.05383 0.06085 0.06164 0.06858 Eigenvalues --- 0.07538 0.08389 0.08470 0.08610 0.09300 Eigenvalues --- 0.10189 0.15115 0.18412 0.28677 0.30149 Eigenvalues --- 0.30986 0.31110 0.32209 0.33238 0.34031 Eigenvalues --- 0.35788 0.36192 0.37026 0.39964 0.41406 Eigenvalues --- 0.54567 0.649361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15129 0.14326 0.00293 -0.01001 0.46655 R6 R7 R8 R9 R10 1 0.00089 -0.07628 -0.01645 0.50314 -0.00033 R11 R12 R13 R14 R15 1 0.00222 0.25895 0.18833 0.00001 -0.00021 R16 R17 R18 R19 A1 1 -0.14735 -0.00179 -0.00144 0.15710 0.02063 A2 A3 A4 A5 A6 1 0.00947 -0.03875 0.03284 0.00875 0.07257 A7 A8 A9 A10 A11 1 -0.00906 0.05375 -0.03330 0.04351 -0.00384 A12 A13 A14 A15 A16 1 -0.08658 0.00439 -0.05101 0.04154 -0.07577 A17 A18 A19 A20 A21 1 -0.07285 0.00597 -0.07031 -0.05670 -0.01574 A22 A23 A24 A25 A26 1 -0.02293 0.04799 0.03763 -0.03202 -0.04586 A27 A28 A29 A30 A31 1 -0.04667 -0.03748 -0.04437 -0.04596 -0.03336 A32 A33 A34 A35 A36 1 0.03415 0.03671 0.00081 -0.02910 -0.04699 A37 D1 D2 D3 D4 1 -0.07159 -0.14129 0.00929 0.15485 -0.09284 D5 D6 D7 D8 D9 1 0.05774 0.20330 0.03716 0.06519 -0.00468 D10 D11 D12 D13 D14 1 0.02336 -0.00380 -0.01520 0.01084 0.10315 D15 D16 D17 D18 D19 1 0.06503 -0.03021 -0.06833 -0.14304 -0.18116 D20 D21 D22 D23 D24 1 0.01337 -0.01654 -0.00706 -0.00614 -0.03605 D25 D26 D27 D28 D29 1 -0.02657 -0.00174 -0.00021 -0.06435 0.06078 D30 D31 D32 D33 D34 1 -0.01012 -0.00857 -0.00704 -0.07118 0.05395 D35 D36 D37 D38 D39 1 -0.01695 0.06514 0.06667 0.00253 0.12766 D40 D41 D42 D43 D44 1 0.05676 -0.06996 -0.06843 -0.13257 -0.00744 D45 1 -0.07834 RFO step: Lambda0=8.296282530D-06 Lambda=-2.92720611D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.095 Iteration 1 RMS(Cart)= 0.02212044 RMS(Int)= 0.00038913 Iteration 2 RMS(Cart)= 0.00042031 RMS(Int)= 0.00018893 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61875 -0.00520 0.00000 0.01363 0.01379 2.63254 R2 2.63167 0.00361 0.00000 -0.01217 -0.01189 2.61979 R3 2.08311 0.00007 0.00000 -0.00049 -0.00049 2.08262 R4 2.07613 -0.00012 0.00000 -0.00140 -0.00126 2.07486 R5 4.09879 -0.00220 0.00000 -0.03652 -0.03676 4.06204 R6 2.08148 -0.00096 0.00000 0.00160 0.00162 2.08309 R7 2.62674 -0.00539 0.00000 0.00785 0.00798 2.63471 R8 2.07509 0.00025 0.00000 -0.00087 -0.00073 2.07436 R9 3.90747 -0.00104 0.00000 0.04412 0.04395 3.95142 R10 2.08187 -0.00036 0.00000 -0.00088 -0.00088 2.08100 R11 2.08151 -0.00008 0.00000 0.00038 0.00038 2.08189 R12 4.70257 0.00170 0.00000 0.06022 0.06023 4.76279 R13 4.97504 -0.00092 0.00000 -0.05035 -0.05034 4.92470 R14 2.08268 -0.00035 0.00000 -0.00130 -0.00130 2.08138 R15 2.08082 -0.00031 0.00000 -0.00179 -0.00179 2.07902 R16 2.61875 -0.00173 0.00000 0.00403 0.00374 2.62249 R17 2.07467 0.00057 0.00000 0.00091 0.00091 2.07558 R18 2.07452 0.00047 0.00000 0.00116 0.00116 2.07568 R19 4.54550 -0.00108 0.00000 -0.02176 -0.02173 4.52377 A1 2.11687 0.00005 0.00000 0.00007 0.00001 2.11688 A2 2.08108 -0.00002 0.00000 -0.00332 -0.00335 2.07774 A3 2.06240 0.00020 0.00000 0.00633 0.00631 2.06871 A4 2.10108 -0.00062 0.00000 -0.00428 -0.00403 2.09706 A5 1.70239 -0.00007 0.00000 0.01887 0.01867 1.72106 A6 2.11913 -0.00016 0.00000 -0.00711 -0.00724 2.11189 A7 2.00363 0.00033 0.00000 0.00575 0.00553 2.00916 A8 2.09366 -0.00052 0.00000 0.00045 0.00086 2.09452 A9 1.75548 -0.00013 0.00000 -0.01359 -0.01381 1.74167 A10 2.11088 -0.00020 0.00000 0.00331 0.00311 2.11399 A11 2.00018 0.00036 0.00000 0.00083 0.00062 2.00080 A12 1.59537 -0.00042 0.00000 -0.00905 -0.00900 1.58637 A13 2.11081 -0.00006 0.00000 0.00078 0.00071 2.11153 A14 2.06027 0.00155 0.00000 -0.00703 -0.00701 2.05326 A15 2.09816 -0.00148 0.00000 0.00674 0.00678 2.10493 A16 1.58770 0.00021 0.00000 -0.01898 -0.01891 1.56880 A17 1.61327 -0.00010 0.00000 -0.00371 -0.00344 1.60983 A18 1.92155 0.00021 0.00000 -0.00243 -0.00284 1.91872 A19 1.39234 0.00045 0.00000 -0.02781 -0.02767 1.36467 A20 1.33390 -0.00001 0.00000 0.01332 0.01356 1.34747 A21 2.36936 -0.00004 0.00000 -0.00736 -0.00814 2.36121 A22 2.00483 0.00025 0.00000 0.00291 0.00269 2.00752 A23 2.08786 -0.00029 0.00000 0.00383 0.00373 2.09159 A24 2.08829 -0.00009 0.00000 0.00499 0.00501 2.09330 A25 1.91336 0.00006 0.00000 0.00227 0.00192 1.91528 A26 1.55622 -0.00005 0.00000 0.01957 0.01962 1.57584 A27 1.54352 0.00067 0.00000 0.00940 0.00965 1.55318 A28 2.33230 0.00003 0.00000 0.00608 0.00529 2.33759 A29 1.35962 0.00013 0.00000 0.02991 0.03011 1.38973 A30 1.30655 0.00049 0.00000 -0.00836 -0.00807 1.29848 A31 0.74832 0.00004 0.00000 0.00816 0.00816 0.75649 A32 2.10211 -0.00009 0.00000 -0.00410 -0.00420 2.09791 A33 2.10432 -0.00023 0.00000 -0.00438 -0.00447 2.09986 A34 1.71082 0.00003 0.00000 0.01523 0.01515 1.72598 A35 2.01995 0.00009 0.00000 -0.00260 -0.00292 2.01703 A36 1.28388 0.00004 0.00000 0.00420 0.00429 1.28817 A37 2.01068 0.00058 0.00000 0.00901 0.00890 2.01959 D1 2.94123 0.00086 0.00000 0.00176 0.00164 2.94288 D2 1.03653 0.00028 0.00000 0.00236 0.00224 1.03877 D3 -0.58250 -0.00046 0.00000 -0.01446 -0.01442 -0.59691 D4 0.03177 -0.00036 0.00000 -0.01448 -0.01454 0.01723 D5 -1.87294 -0.00094 0.00000 -0.01388 -0.01394 -1.88688 D6 2.79122 -0.00168 0.00000 -0.03070 -0.03060 2.76063 D7 -0.01455 -0.00029 0.00000 -0.00044 -0.00048 -0.01503 D8 -2.97784 -0.00021 0.00000 -0.00422 -0.00421 -2.98205 D9 2.89732 0.00088 0.00000 0.01440 0.01438 2.91170 D10 -0.06597 0.00096 0.00000 0.01063 0.01065 -0.05532 D11 -0.92749 -0.00011 0.00000 0.04149 0.04153 -0.88596 D12 -3.06016 -0.00001 0.00000 0.03738 0.03741 -3.02275 D13 1.20240 -0.00008 0.00000 0.04099 0.04102 1.24342 D14 -2.92859 -0.00103 0.00000 -0.00089 -0.00082 -2.92942 D15 0.03085 -0.00081 0.00000 0.00155 0.00159 0.03245 D16 -1.06193 0.00046 0.00000 0.00527 0.00536 -1.05657 D17 1.89751 0.00069 0.00000 0.00772 0.00778 1.90530 D18 0.65048 -0.00017 0.00000 -0.01325 -0.01330 0.63718 D19 -2.67326 0.00005 0.00000 -0.01081 -0.01088 -2.68414 D20 3.02456 -0.00030 0.00000 0.03349 0.03350 3.05806 D21 -1.25252 -0.00004 0.00000 0.03523 0.03519 -1.21733 D22 0.89205 -0.00013 0.00000 0.03831 0.03831 0.93036 D23 0.89769 0.00002 0.00000 0.03418 0.03420 0.93189 D24 2.90380 0.00028 0.00000 0.03592 0.03589 2.93969 D25 -1.23482 0.00019 0.00000 0.03901 0.03901 -1.19581 D26 0.02378 0.00013 0.00000 -0.04779 -0.04780 -0.02402 D27 -0.00968 -0.00008 0.00000 -0.07221 -0.07253 -0.08221 D28 1.78740 0.00006 0.00000 -0.02367 -0.02390 1.76349 D29 -1.72497 -0.00064 0.00000 -0.05901 -0.05906 -1.78403 D30 0.46789 0.00000 0.00000 -0.03726 -0.03742 0.43047 D31 0.08841 0.00025 0.00000 -0.07329 -0.07297 0.01544 D32 0.05495 0.00004 0.00000 -0.09771 -0.09769 -0.04274 D33 1.85202 0.00018 0.00000 -0.04917 -0.04907 1.80296 D34 -1.66034 -0.00052 0.00000 -0.08452 -0.08422 -1.74457 D35 0.53252 0.00012 0.00000 -0.06276 -0.06258 0.46994 D36 -1.77784 -0.00013 0.00000 -0.02423 -0.02404 -1.80188 D37 -1.81129 -0.00033 0.00000 -0.04866 -0.04877 -1.86006 D38 -0.01422 -0.00019 0.00000 -0.00011 -0.00014 -0.01437 D39 2.75659 -0.00089 0.00000 -0.03546 -0.03530 2.72130 D40 -1.33372 -0.00025 0.00000 -0.01370 -0.01366 -1.34738 D41 1.85791 0.00009 0.00000 -0.05151 -0.05147 1.80644 D42 1.82445 -0.00012 0.00000 -0.07593 -0.07619 1.74826 D43 -2.66166 0.00003 0.00000 -0.02739 -0.02757 -2.68923 D44 0.10915 -0.00067 0.00000 -0.06274 -0.06272 0.04643 D45 2.30202 -0.00004 0.00000 -0.04098 -0.04108 2.26094 Item Value Threshold Converged? Maximum Force 0.005389 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.106047 0.001800 NO RMS Displacement 0.022095 0.001200 NO Predicted change in Energy=-3.950997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102028 0.024722 0.185181 2 6 0 -0.204003 -0.073552 1.540676 3 6 0 2.477415 -0.001920 0.646212 4 6 0 1.415952 0.051222 -0.256202 5 1 0 1.593805 0.283966 -1.318234 6 1 0 3.497805 0.218969 0.307147 7 1 0 -1.232289 0.093542 1.887441 8 6 0 2.090483 1.729664 1.752645 9 1 0 2.922031 1.479814 2.430306 10 1 0 2.358482 2.381291 0.907698 11 6 0 0.785371 1.708246 2.223934 12 1 0 0.578792 1.429970 3.266172 13 1 0 0.007651 2.306198 1.729875 14 1 0 -0.697592 0.287652 -0.526189 15 1 0 2.419617 -0.617722 1.557325 16 1 0 0.431237 -0.659290 2.225151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393082 0.000000 3 C 2.419860 2.827578 0.000000 4 C 1.386332 2.422517 1.394231 0.000000 5 H 2.133744 3.396071 2.172913 1.101687 0.000000 6 H 3.403514 3.912869 1.097703 2.163242 2.504258 7 H 2.163985 1.097971 3.913013 3.407371 4.277783 8 C 3.052495 2.925950 2.091003 2.703262 3.430311 9 H 3.887197 3.602288 2.361400 3.395066 4.152805 10 H 3.341712 3.604615 2.400461 2.769882 3.152504 11 C 2.730884 2.149537 2.876957 3.048677 3.902447 12 H 3.419727 2.418818 3.538257 3.874131 4.833255 13 H 2.756831 2.396623 3.549854 3.318543 3.987013 14 H 1.102075 2.155464 3.396917 2.143795 2.424427 15 H 2.768887 2.679511 1.101217 2.178006 3.124715 16 H 2.176632 1.102326 2.666838 2.762535 3.846670 6 7 8 9 10 6 H 0.000000 7 H 4.988673 0.000000 8 C 2.520362 3.706195 0.000000 9 H 2.535557 4.413030 1.101418 0.000000 10 H 2.516814 4.368906 1.100172 1.857036 0.000000 11 C 3.639961 2.606042 1.387763 2.158723 2.158737 12 H 4.329317 2.639499 2.160043 2.488358 3.103983 13 H 4.308347 2.541285 2.161272 3.109199 2.491590 14 H 4.277911 2.479756 3.878897 4.823254 3.972272 15 H 1.850806 3.735143 2.378382 2.326838 3.069174 16 H 3.722085 1.856912 2.946771 3.289667 3.833418 11 12 13 14 15 11 C 0.000000 12 H 1.098350 0.000000 13 H 1.098403 1.858543 0.000000 14 H 3.432265 4.161255 3.108331 0.000000 15 H 2.919804 3.240654 3.794293 3.857165 0.000000 16 H 2.393875 2.338910 3.036254 3.121029 2.097946 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 1.349756 -0.506524 -0.293447 2 6 0 0.596509 -1.356954 0.512820 3 6 0 0.162104 1.437034 0.523737 4 6 0 1.144381 0.864473 -0.283224 5 1 0 1.660402 1.464350 -1.049765 6 1 0 -0.125082 2.486441 0.378061 7 1 0 0.638967 -2.443340 0.359510 8 6 0 -1.533433 0.495307 -0.257672 9 1 0 -2.152781 0.970670 0.519219 10 1 0 -1.461629 1.054571 -1.202365 11 6 0 -1.355027 -0.880930 -0.252304 12 1 0 -1.818289 -1.495072 0.531654 13 1 0 -1.099140 -1.410409 -1.180024 14 1 0 1.972097 -0.939564 -1.093284 15 1 0 -0.056040 1.036262 1.525971 16 1 0 0.255757 -1.038335 1.511565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3752781 3.8391052 2.4537296 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 124.8713747161 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= 9.315551 Diff= 0.498D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.553542 Diff=-0.576D+01 RMSDP= 0.676D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.113926 Diff=-0.440D+00 RMSDP= 0.335D-02. It= 4 PL= 0.146D-02 DiagD=F ESCF= 3.039602 Diff=-0.743D-01 RMSDP= 0.549D-03. It= 5 PL= 0.643D-03 DiagD=F ESCF= 3.056519 Diff= 0.169D-01 RMSDP= 0.273D-03. 3-point extrapolation. It= 6 PL= 0.293D-03 DiagD=F ESCF= 3.056031 Diff=-0.488D-03 RMSDP= 0.251D-03. It= 7 PL= 0.387D-02 DiagD=F ESCF= 3.030245 Diff=-0.258D-01 RMSDP= 0.149D-02. It= 8 PL= 0.160D-02 DiagD=F ESCF= 3.060769 Diff= 0.305D-01 RMSDP= 0.745D-03. It= 9 PL= 0.907D-03 DiagD=F ESCF= 3.057149 Diff=-0.362D-02 RMSDP= 0.725D-03. It= 10 PL= 0.177D-03 DiagD=F ESCF= 3.054819 Diff=-0.233D-02 RMSDP= 0.445D-04. It= 11 PL= 0.962D-04 DiagD=F ESCF= 3.055871 Diff= 0.105D-02 RMSDP= 0.289D-04. It= 12 PL= 0.557D-04 DiagD=F ESCF= 3.055867 Diff=-0.457D-05 RMSDP= 0.433D-04. It= 13 PL= 0.835D-05 DiagD=F ESCF= 3.055860 Diff=-0.664D-05 RMSDP= 0.797D-05. It= 14 PL= 0.590D-05 DiagD=F ESCF= 3.055863 Diff= 0.287D-05 RMSDP= 0.607D-05. 3-point extrapolation. It= 15 PL= 0.419D-05 DiagD=F ESCF= 3.055863 Diff=-0.182D-06 RMSDP= 0.144D-04. It= 16 PL= 0.158D-04 DiagD=F ESCF= 3.055863 Diff=-0.994D-07 RMSDP= 0.715D-05. It= 17 PL= 0.495D-05 DiagD=F ESCF= 3.055863 Diff= 0.194D-06 RMSDP= 0.542D-05. It= 18 PL= 0.355D-05 DiagD=F ESCF= 3.055863 Diff=-0.145D-06 RMSDP= 0.143D-04. It= 19 PL= 0.612D-06 DiagD=F ESCF= 3.055862 Diff=-0.599D-06 RMSDP= 0.682D-06. 4-point extrapolation. It= 20 PL= 0.386D-06 DiagD=F ESCF= 3.055863 Diff= 0.404D-06 RMSDP= 0.525D-06. It= 21 PL= 0.166D-06 DiagD=F ESCF= 3.055863 Diff= 0.170D-07 RMSDP= 0.631D-06. It= 22 PL= 0.170D-06 DiagD=F ESCF= 3.055863 Diff=-0.194D-07 RMSDP= 0.293D-06. It= 23 PL= 0.134D-06 DiagD=F ESCF= 3.055863 Diff=-0.196D-09 RMSDP= 0.223D-06. 3-point extrapolation. It= 24 PL= 0.797D-07 DiagD=F ESCF= 3.055863 Diff=-0.240D-09 RMSDP= 0.568D-06. It= 25 PL= 0.313D-06 DiagD=F ESCF= 3.055863 Diff=-0.121D-09 RMSDP= 0.258D-06. It= 26 PL= 0.974D-07 DiagD=F ESCF= 3.055863 Diff= 0.236D-09 RMSDP= 0.196D-06. It= 27 PL= 0.811D-07 DiagD=F ESCF= 3.055863 Diff=-0.200D-09 RMSDP= 0.399D-06. It= 28 PL= 0.252D-07 DiagD=F ESCF= 3.055863 Diff=-0.499D-09 RMSDP= 0.538D-07. Energy= 0.112303082700 NIter= 29. Dipole moment= -0.221856 -0.020738 0.042776 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010267730 0.001499530 0.014306461 2 6 0.006054937 0.003646612 -0.007009925 3 6 -0.006816116 0.004102688 -0.004619413 4 6 0.012160776 -0.001004674 0.003050059 5 1 0.002706823 0.000324660 0.000599418 6 1 0.000705917 -0.001258463 -0.001564119 7 1 0.000352068 0.000087451 -0.000293152 8 6 -0.001684533 -0.003550905 0.000042348 9 1 -0.000580149 0.001245155 0.000713071 10 1 -0.000514493 -0.000059117 0.000101054 11 6 -0.000056659 -0.005458098 -0.004086004 12 1 0.000050942 -0.000157992 0.000435121 13 1 0.000474804 0.001612193 0.000453581 14 1 -0.000500185 -0.001960591 -0.000323589 15 1 -0.000710111 0.000266990 -0.000586689 16 1 -0.001376293 0.000664561 -0.001218221 ------------------------------------------------------------------- Cartesian Forces: Max 0.014306461 RMS 0.003935974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010557241 RMS 0.001878070 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.09236 -0.01079 0.00186 0.00721 0.01135 Eigenvalues --- 0.01215 0.01332 0.01488 0.02191 0.02482 Eigenvalues --- 0.02697 0.03053 0.03260 0.03781 0.03929 Eigenvalues --- 0.04854 0.05383 0.06084 0.06181 0.06870 Eigenvalues --- 0.07563 0.08463 0.08523 0.08926 0.09293 Eigenvalues --- 0.10327 0.15121 0.18434 0.29240 0.30983 Eigenvalues --- 0.31105 0.31228 0.32481 0.34024 0.34643 Eigenvalues --- 0.35894 0.37039 0.38967 0.40063 0.42521 Eigenvalues --- 0.54778 0.652591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15256 0.14336 0.00291 -0.01002 0.46488 R6 R7 R8 R9 R10 1 0.00111 -0.07589 -0.01713 0.50280 -0.00026 R11 R12 R13 R14 R15 1 0.00233 0.26012 0.18658 -0.00024 -0.00039 R16 R17 R18 R19 A1 1 -0.14742 -0.00152 -0.00134 0.15146 0.01985 A2 A3 A4 A5 A6 1 0.00944 -0.03756 0.03351 0.00868 0.07365 A7 A8 A9 A10 A11 1 -0.00586 0.05370 -0.03272 0.04271 -0.00534 A12 A13 A14 A15 A16 1 -0.08755 0.00581 -0.05150 0.04058 -0.07564 A17 A18 A19 A20 A21 1 -0.07348 0.00537 -0.07052 -0.05763 -0.01535 A22 A23 A24 A25 A26 1 -0.02380 0.04600 0.03758 -0.03113 -0.04760 A27 A28 A29 A30 A31 1 -0.04648 -0.03746 -0.04459 -0.04613 -0.03250 A32 A33 A34 A35 A36 1 0.03551 0.03742 0.00091 -0.02689 -0.04812 A37 D1 D2 D3 D4 1 -0.07149 -0.14063 0.00855 0.15464 -0.09162 D5 D6 D7 D8 D9 1 0.05756 0.20364 0.03842 0.06738 -0.00473 D10 D11 D12 D13 D14 1 0.02422 -0.00238 -0.01333 0.01261 0.10354 D15 D16 D17 D18 D19 1 0.06445 -0.02997 -0.06906 -0.14452 -0.18360 D20 D21 D22 D23 D24 1 0.01334 -0.01486 -0.00564 -0.00761 -0.03580 D25 D26 D27 D28 D29 1 -0.02658 -0.00024 0.00111 -0.06357 0.06080 D30 D31 D32 D33 D34 1 -0.00910 -0.00668 -0.00533 -0.07001 0.05436 D35 D36 D37 D38 D39 1 -0.01554 0.06840 0.06975 0.00506 0.12944 D40 D41 D42 D43 D44 1 0.05953 -0.06992 -0.06857 -0.13326 -0.00889 D45 1 -0.07879 RFO step: Lambda0=6.914638501D-06 Lambda=-1.10722743D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.051 Iteration 1 RMS(Cart)= 0.02578238 RMS(Int)= 0.00070982 Iteration 2 RMS(Cart)= 0.00062819 RMS(Int)= 0.00031427 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00031427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 -0.01056 0.00000 -0.02138 -0.02140 2.61115 R2 2.61979 0.00868 0.00000 0.01762 0.01771 2.63750 R3 2.08262 0.00010 0.00000 0.00023 0.00023 2.08285 R4 2.07486 0.00006 0.00000 0.00070 0.00083 2.07570 R5 4.06204 -0.00317 0.00000 -0.00063 -0.00079 4.06124 R6 2.08309 -0.00139 0.00000 0.00010 0.00044 2.08354 R7 2.63471 -0.01018 0.00000 -0.01804 -0.01792 2.61679 R8 2.07436 0.00042 0.00000 0.00073 0.00093 2.07529 R9 3.95142 -0.00286 0.00000 -0.02047 -0.02033 3.93110 R10 2.08100 -0.00060 0.00000 -0.00071 -0.00071 2.08028 R11 2.08189 -0.00007 0.00000 0.00148 0.00148 2.08336 R12 4.76279 0.00078 0.00000 -0.09362 -0.09382 4.66898 R13 4.92470 -0.00085 0.00000 0.01645 0.01646 4.94117 R14 2.08138 -0.00028 0.00000 0.00203 0.00203 2.08341 R15 2.07902 -0.00024 0.00000 -0.00185 -0.00185 2.07717 R16 2.62249 -0.00298 0.00000 -0.00563 -0.00572 2.61677 R17 2.07558 0.00044 0.00000 0.00098 0.00098 2.07656 R18 2.07568 0.00034 0.00000 -0.00072 -0.00072 2.07496 R19 4.52377 -0.00113 0.00000 -0.07304 -0.07321 4.45056 A1 2.11688 0.00003 0.00000 0.00336 0.00381 2.12069 A2 2.07774 -0.00006 0.00000 0.00251 0.00220 2.07994 A3 2.06871 0.00020 0.00000 -0.00232 -0.00264 2.06607 A4 2.09706 -0.00075 0.00000 -0.00231 -0.00264 2.09441 A5 1.72106 -0.00061 0.00000 0.01492 0.01461 1.73567 A6 2.11189 -0.00011 0.00000 -0.00009 0.00007 2.11196 A7 2.00916 0.00022 0.00000 0.00719 0.00731 2.01647 A8 2.09452 -0.00061 0.00000 0.00133 0.00102 2.09554 A9 1.74167 -0.00048 0.00000 0.00393 0.00401 1.74568 A10 2.11399 -0.00034 0.00000 0.00281 0.00256 2.11655 A11 2.00080 0.00049 0.00000 -0.00391 -0.00347 1.99733 A12 1.58637 -0.00012 0.00000 0.04014 0.03983 1.62620 A13 2.11153 0.00000 0.00000 0.00093 0.00027 2.11179 A14 2.05326 0.00286 0.00000 -0.00143 -0.00318 2.05008 A15 2.10493 -0.00286 0.00000 -0.01408 -0.01564 2.08929 A16 1.56880 0.00023 0.00000 -0.03522 -0.03525 1.53355 A17 1.60983 -0.00003 0.00000 -0.00216 -0.00235 1.60748 A18 1.91872 0.00040 0.00000 0.00824 0.00808 1.92680 A19 1.36467 0.00051 0.00000 -0.03051 -0.03017 1.33450 A20 1.34747 -0.00003 0.00000 -0.01426 -0.01425 1.33322 A21 2.36121 0.00025 0.00000 0.02152 0.02125 2.38247 A22 2.00752 0.00039 0.00000 0.00796 0.00769 2.01521 A23 2.09159 -0.00038 0.00000 -0.01108 -0.01111 2.08048 A24 2.09330 -0.00024 0.00000 0.01583 0.01572 2.10902 A25 1.91528 0.00042 0.00000 -0.00354 -0.00374 1.91154 A26 1.57584 -0.00022 0.00000 -0.00329 -0.00329 1.57255 A27 1.55318 0.00044 0.00000 0.00484 0.00496 1.55814 A28 2.33759 0.00039 0.00000 -0.00741 -0.00782 2.32977 A29 1.38973 0.00001 0.00000 0.01294 0.01302 1.40275 A30 1.29848 0.00032 0.00000 -0.00653 -0.00622 1.29226 A31 0.75649 -0.00004 0.00000 0.00474 0.00467 0.76116 A32 2.09791 -0.00026 0.00000 -0.00792 -0.00794 2.08997 A33 2.09986 -0.00019 0.00000 0.00569 0.00574 2.10559 A34 1.72598 0.00034 0.00000 0.00559 0.00572 1.73170 A35 2.01703 0.00021 0.00000 0.00338 0.00336 2.02039 A36 1.28817 -0.00007 0.00000 -0.02291 -0.02286 1.26531 A37 2.01959 0.00027 0.00000 0.00846 0.00800 2.02759 D1 2.94288 0.00098 0.00000 0.00198 0.00178 2.94465 D2 1.03877 0.00021 0.00000 -0.01916 -0.01919 1.01958 D3 -0.59691 -0.00084 0.00000 0.01758 0.01749 -0.57942 D4 0.01723 0.00004 0.00000 -0.01676 -0.01687 0.00037 D5 -1.88688 -0.00073 0.00000 -0.03789 -0.03783 -1.92471 D6 2.76063 -0.00178 0.00000 -0.00115 -0.00115 2.75948 D7 -0.01503 -0.00041 0.00000 0.00366 0.00365 -0.01138 D8 -2.98205 -0.00015 0.00000 0.09876 0.09906 -2.88298 D9 2.91170 0.00050 0.00000 0.02288 0.02272 2.93442 D10 -0.05532 0.00076 0.00000 0.11798 0.11814 0.06282 D11 -0.88596 -0.00036 0.00000 0.03516 0.03509 -0.85087 D12 -3.02275 -0.00009 0.00000 0.04602 0.04596 -2.97679 D13 1.24342 -0.00030 0.00000 0.04260 0.04256 1.28599 D14 -2.92942 -0.00128 0.00000 0.05590 0.05565 -2.87377 D15 0.03245 -0.00097 0.00000 -0.04069 -0.04060 -0.00815 D16 -1.05657 0.00041 0.00000 0.00508 0.00515 -1.05142 D17 1.90530 0.00072 0.00000 -0.09151 -0.09109 1.81420 D18 0.63718 -0.00012 0.00000 0.05619 0.05616 0.69334 D19 -2.68414 0.00019 0.00000 -0.04040 -0.04008 -2.72422 D20 3.05806 -0.00039 0.00000 -0.00844 -0.00821 3.04985 D21 -1.21733 0.00000 0.00000 -0.00199 -0.00166 -1.21899 D22 0.93036 -0.00016 0.00000 0.01677 0.01694 0.94730 D23 0.93189 0.00004 0.00000 -0.02034 -0.02056 0.91133 D24 2.93969 0.00044 0.00000 -0.01390 -0.01400 2.92568 D25 -1.19581 0.00028 0.00000 0.00487 0.00459 -1.19121 D26 -0.02402 0.00017 0.00000 -0.02965 -0.02948 -0.05350 D27 -0.08221 0.00000 0.00000 -0.04563 -0.04525 -0.12746 D28 1.76349 0.00006 0.00000 -0.04011 -0.03997 1.72352 D29 -1.78403 -0.00057 0.00000 -0.03609 -0.03594 -1.81997 D30 0.43047 -0.00005 0.00000 -0.01657 -0.01662 0.41386 D31 0.01544 0.00040 0.00000 -0.03094 -0.03118 -0.01574 D32 -0.04274 0.00023 0.00000 -0.04692 -0.04696 -0.08970 D33 1.80296 0.00029 0.00000 -0.04140 -0.04168 1.76128 D34 -1.74457 -0.00034 0.00000 -0.03738 -0.03765 -1.78221 D35 0.46994 0.00018 0.00000 -0.01786 -0.01832 0.45162 D36 -1.80188 -0.00019 0.00000 0.01446 0.01454 -1.78734 D37 -1.86006 -0.00036 0.00000 -0.00151 -0.00124 -1.86130 D38 -0.01437 -0.00030 0.00000 0.00401 0.00404 -0.01033 D39 2.72130 -0.00093 0.00000 0.00803 0.00807 2.72937 D40 -1.34738 -0.00041 0.00000 0.02755 0.02740 -1.31998 D41 1.80644 0.00029 0.00000 -0.01832 -0.01828 1.78816 D42 1.74826 0.00011 0.00000 -0.03430 -0.03405 1.71421 D43 -2.68923 0.00017 0.00000 -0.02878 -0.02877 -2.71800 D44 0.04643 -0.00046 0.00000 -0.02476 -0.02474 0.02169 D45 2.26094 0.00006 0.00000 -0.00524 -0.00542 2.25552 Item Value Threshold Converged? Maximum Force 0.010557 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.097961 0.001800 NO RMS Displacement 0.025781 0.001200 NO Predicted change in Energy=-1.047795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098791 0.010435 0.191011 2 6 0 -0.215883 -0.060011 1.534617 3 6 0 2.474028 -0.006365 0.653744 4 6 0 1.423579 0.030455 -0.247770 5 1 0 1.609137 0.335805 -1.290729 6 1 0 3.488307 0.260277 0.327895 7 1 0 -1.248846 0.111313 1.866497 8 6 0 2.084068 1.727548 1.734903 9 1 0 2.916195 1.449216 2.402423 10 1 0 2.355080 2.367755 0.883489 11 6 0 0.789297 1.709433 2.225551 12 1 0 0.604895 1.410000 3.266631 13 1 0 0.005321 2.320214 1.758670 14 1 0 -0.697327 0.239831 -0.535908 15 1 0 2.436643 -0.646053 1.548868 16 1 0 0.423500 -0.617080 2.239247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381760 0.000000 3 C 2.419948 2.830978 0.000000 4 C 1.395705 2.423411 1.384747 0.000000 5 H 2.140693 3.386732 2.155479 1.102468 0.000000 6 H 3.401467 3.908937 1.098198 2.155762 2.481316 7 H 2.152570 1.098412 3.917194 3.408595 4.264569 8 C 3.045226 2.919804 2.080247 2.692092 3.364069 9 H 3.859818 3.583401 2.317780 3.356234 4.072770 10 H 3.335765 3.595535 2.388174 2.758698 3.067976 11 C 2.739113 2.149118 2.872779 3.055912 3.863058 12 H 3.416776 2.415467 3.510972 3.863211 4.788729 13 H 2.793093 2.400958 3.567680 3.358609 3.976046 14 H 1.102197 2.146804 3.396082 2.150606 2.428733 15 H 2.782140 2.716531 1.100839 2.170684 3.116428 16 H 2.166676 1.102561 2.662979 2.757665 3.843756 6 7 8 9 10 6 H 0.000000 7 H 4.982982 0.000000 8 C 2.470717 3.706460 0.000000 9 H 2.458567 4.407354 1.102491 0.000000 10 H 2.456491 4.364186 1.099191 1.861646 0.000000 11 C 3.603582 2.614753 1.384737 2.150045 2.164763 12 H 4.274587 2.661450 2.152900 2.467894 3.108023 13 H 4.292045 2.542401 2.161714 3.105840 2.507902 14 H 4.273886 2.468247 3.886649 4.811854 3.982454 15 H 1.848840 3.775887 2.406844 2.312721 3.087462 16 H 3.716997 1.861785 2.917041 3.241872 3.805040 11 12 13 14 15 11 C 0.000000 12 H 1.098868 0.000000 13 H 1.098021 1.860625 0.000000 14 H 3.463443 4.186213 3.175972 0.000000 15 H 2.952958 3.245514 3.841104 3.866891 0.000000 16 H 2.355134 2.279797 3.005583 3.113204 2.128428 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 1.366948 -0.470077 -0.285789 2 6 0 0.637277 -1.344368 0.496806 3 6 0 0.117794 1.438420 0.522543 4 6 0 1.118421 0.903244 -0.271091 5 1 0 1.551395 1.506997 -1.085616 6 1 0 -0.236544 2.462627 0.345109 7 1 0 0.720910 -2.427493 0.334465 8 6 0 -1.535461 0.451324 -0.264741 9 1 0 -2.140942 0.918640 0.529295 10 1 0 -1.474507 1.015230 -1.206290 11 6 0 -1.334857 -0.918641 -0.243566 12 1 0 -1.770739 -1.521060 0.565514 13 1 0 -1.091059 -1.462850 -1.165547 14 1 0 2.028431 -0.874371 -1.069260 15 1 0 -0.066178 1.062844 1.540847 16 1 0 0.258498 -1.039973 1.486509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3810400 3.8616683 2.4557115 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 125.0635733960 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= 8.844448 Diff= 0.451D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.467641 Diff=-0.538D+01 RMSDP= 0.591D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.104473 Diff=-0.363D+00 RMSDP= 0.258D-02. It= 4 PL= 0.141D-02 DiagD=F ESCF= 3.055789 Diff=-0.487D-01 RMSDP= 0.389D-03. It= 5 PL= 0.561D-03 DiagD=F ESCF= 3.067908 Diff= 0.121D-01 RMSDP= 0.247D-03. It= 6 PL= 0.330D-03 DiagD=F ESCF= 3.067577 Diff=-0.331D-03 RMSDP= 0.315D-03. It= 7 PL= 0.964D-04 DiagD=F ESCF= 3.067201 Diff=-0.376D-03 RMSDP= 0.887D-04. It= 8 PL= 0.573D-04 DiagD=F ESCF= 3.067298 Diff= 0.977D-04 RMSDP= 0.671D-04. 3-point extrapolation. It= 9 PL= 0.367D-04 DiagD=F ESCF= 3.067276 Diff=-0.222D-04 RMSDP= 0.149D-03. It= 10 PL= 0.130D-03 DiagD=F ESCF= 3.067262 Diff=-0.143D-04 RMSDP= 0.806D-04. It= 11 PL= 0.433D-04 DiagD=F ESCF= 3.067289 Diff= 0.273D-04 RMSDP= 0.608D-04. It= 12 PL= 0.288D-04 DiagD=F ESCF= 3.067271 Diff=-0.183D-04 RMSDP= 0.149D-03. It= 13 PL= 0.481D-05 DiagD=F ESCF= 3.067205 Diff=-0.665D-04 RMSDP= 0.979D-05. 4-point extrapolation. It= 14 PL= 0.375D-05 DiagD=F ESCF= 3.067247 Diff= 0.426D-04 RMSDP= 0.745D-05. It= 15 PL= 0.442D-05 DiagD=F ESCF= 3.067249 Diff= 0.144D-05 RMSDP= 0.378D-04. It= 16 PL= 0.232D-05 DiagD=F ESCF= 3.067243 Diff=-0.574D-05 RMSDP= 0.456D-05. It= 17 PL= 0.170D-05 DiagD=F ESCF= 3.067247 Diff= 0.380D-05 RMSDP= 0.343D-05. 3-point extrapolation. It= 18 PL= 0.134D-05 DiagD=F ESCF= 3.067247 Diff=-0.582D-07 RMSDP= 0.811D-05. It= 19 PL= 0.522D-05 DiagD=F ESCF= 3.067247 Diff=-0.316D-07 RMSDP= 0.404D-05. It= 20 PL= 0.159D-05 DiagD=F ESCF= 3.067247 Diff= 0.616D-07 RMSDP= 0.305D-05. It= 21 PL= 0.122D-05 DiagD=F ESCF= 3.067247 Diff=-0.460D-07 RMSDP= 0.864D-05. It= 22 PL= 0.464D-06 DiagD=F ESCF= 3.067246 Diff=-0.215D-06 RMSDP= 0.212D-06. It= 23 PL= 0.282D-06 DiagD=F ESCF= 3.067247 Diff= 0.154D-06 RMSDP= 0.161D-06. It= 24 PL= 0.167D-06 DiagD=F ESCF= 3.067247 Diff=-0.115D-09 RMSDP= 0.304D-06. It= 25 PL= 0.302D-07 DiagD=F ESCF= 3.067247 Diff=-0.292D-09 RMSDP= 0.461D-07. Energy= 0.112721441006 NIter= 26. Dipole moment= -0.237360 -0.024774 0.034639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002696797 -0.000311602 0.001882719 2 6 0.003246329 -0.000511856 0.000240988 3 6 0.000271437 -0.000601531 -0.002585238 4 6 0.000484781 0.006530431 0.001326933 5 1 0.001201200 -0.002779318 -0.000582902 6 1 0.001727679 -0.002918371 -0.002502143 7 1 0.000660991 -0.000006954 0.000562387 8 6 -0.001440275 -0.003502818 0.003654154 9 1 0.000068580 0.003165286 0.001002561 10 1 -0.001027952 0.000834355 0.000373211 11 6 0.001104773 -0.001357374 -0.003271672 12 1 -0.000592204 0.000295247 0.000409863 13 1 0.000259976 0.001103219 0.000200771 14 1 0.000070988 -0.000773572 -0.000548840 15 1 -0.001345019 0.001252581 0.000630204 16 1 -0.001994489 -0.000417724 -0.000792993 ------------------------------------------------------------------- Cartesian Forces: Max 0.006530431 RMS 0.001867118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003095272 RMS 0.000767974 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 13 14 15 16 17 18 19 20 22 23 24 25 26 27 28 Eigenvalues --- -0.09217 0.00040 0.00574 0.01011 0.01182 Eigenvalues --- 0.01278 0.01346 0.02064 0.02170 0.02486 Eigenvalues --- 0.02719 0.03084 0.03227 0.03760 0.03942 Eigenvalues --- 0.04854 0.05363 0.06073 0.06159 0.06864 Eigenvalues --- 0.07550 0.08290 0.08491 0.08923 0.09293 Eigenvalues --- 0.10277 0.15127 0.18440 0.29257 0.30984 Eigenvalues --- 0.31104 0.31202 0.32499 0.34027 0.34714 Eigenvalues --- 0.35878 0.37041 0.39422 0.40119 0.43211 Eigenvalues --- 0.54935 0.654221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15550 0.14449 0.00278 -0.01021 0.46529 R6 R7 R8 R9 R10 1 0.00486 -0.07876 -0.01553 0.50289 -0.00010 R11 R12 R13 R14 R15 1 0.00236 0.25184 0.18860 -0.00061 -0.00095 R16 R17 R18 R19 A1 1 -0.14699 -0.00111 -0.00112 0.14856 0.02109 A2 A3 A4 A5 A6 1 0.00872 -0.03736 0.03257 0.00862 0.07124 A7 A8 A9 A10 A11 1 -0.00612 0.05097 -0.03232 0.04544 -0.00615 A12 A13 A14 A15 A16 1 -0.08477 0.00612 -0.05520 0.04051 -0.07793 A17 A18 A19 A20 A21 1 -0.07486 0.00770 -0.07156 -0.05724 -0.01533 A22 A23 A24 A25 A26 1 -0.02651 0.04365 0.03894 -0.03401 -0.04767 A27 A28 A29 A30 A31 1 -0.04430 -0.04013 -0.04290 -0.04590 -0.03254 A32 A33 A34 A35 A36 1 0.03461 0.03794 -0.00101 -0.02647 -0.04607 A37 D1 D2 D3 D4 1 -0.07238 -0.13908 0.01034 0.15684 -0.09017 D5 D6 D7 D8 D9 1 0.05925 0.20575 0.03767 0.06701 -0.00588 D10 D11 D12 D13 D14 1 0.02345 -0.00194 -0.01197 0.01369 0.10853 D15 D16 D17 D18 D19 1 0.06384 -0.02778 -0.07247 -0.13781 -0.18250 D20 D21 D22 D23 D24 1 0.01083 -0.01571 -0.00581 -0.00949 -0.03603 D25 D26 D27 D28 D29 1 -0.02612 0.00200 0.00162 -0.06322 0.06244 D30 D31 D32 D33 D34 1 -0.01013 -0.00513 -0.00551 -0.07034 0.05532 D35 D36 D37 D38 D39 1 -0.01725 0.07317 0.07279 0.00795 0.13361 D40 D41 D42 D43 D44 1 0.06104 -0.06743 -0.06781 -0.13265 -0.00699 D45 1 -0.07956 RFO step: Lambda0=2.999019631D-06 Lambda=-2.17976848D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.02375639 RMS(Int)= 0.00058487 Iteration 2 RMS(Cart)= 0.00052608 RMS(Int)= 0.00030540 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00030540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61115 -0.00103 0.00000 -0.00466 -0.00456 2.60659 R2 2.63750 0.00120 0.00000 0.00621 0.00634 2.64384 R3 2.08285 0.00015 0.00000 -0.00074 -0.00074 2.08211 R4 2.07570 -0.00021 0.00000 0.00045 0.00055 2.07625 R5 4.06124 -0.00075 0.00000 -0.04887 -0.04910 4.01214 R6 2.08354 -0.00122 0.00000 -0.00191 -0.00148 2.08206 R7 2.61679 -0.00131 0.00000 -0.00936 -0.00932 2.60747 R8 2.07529 0.00016 0.00000 0.00115 0.00138 2.07667 R9 3.93110 -0.00019 0.00000 0.05915 0.05947 3.99056 R10 2.08028 -0.00017 0.00000 -0.00013 -0.00013 2.08015 R11 2.08336 -0.00002 0.00000 -0.00085 -0.00085 2.08251 R12 4.66898 0.00310 0.00000 0.15027 0.15001 4.81899 R13 4.94117 -0.00040 0.00000 -0.06610 -0.06602 4.87514 R14 2.08341 -0.00014 0.00000 -0.00353 -0.00353 2.07987 R15 2.07717 -0.00006 0.00000 -0.00007 -0.00007 2.07710 R16 2.61677 -0.00171 0.00000 -0.00243 -0.00256 2.61422 R17 2.07656 0.00041 0.00000 0.00208 0.00208 2.07864 R18 2.07496 0.00034 0.00000 0.00240 0.00240 2.07736 R19 4.45056 0.00019 0.00000 0.02214 0.02183 4.47239 A1 2.12069 -0.00038 0.00000 -0.00553 -0.00508 2.11560 A2 2.07994 0.00083 0.00000 0.00711 0.00685 2.08678 A3 2.06607 -0.00035 0.00000 0.00148 0.00116 2.06723 A4 2.09441 -0.00015 0.00000 0.00059 0.00016 2.09457 A5 1.73567 -0.00023 0.00000 0.00078 0.00048 1.73615 A6 2.11196 0.00048 0.00000 0.00034 0.00048 2.11244 A7 2.01647 -0.00057 0.00000 -0.00901 -0.00895 2.00751 A8 2.09554 -0.00017 0.00000 -0.00020 -0.00050 2.09504 A9 1.74568 0.00002 0.00000 -0.01023 -0.01027 1.73541 A10 2.11655 -0.00003 0.00000 0.00245 0.00159 2.11814 A11 1.99733 0.00009 0.00000 0.00204 0.00300 2.00033 A12 1.62620 -0.00157 0.00000 -0.05533 -0.05540 1.57080 A13 2.11179 0.00001 0.00000 0.00214 0.00186 2.11365 A14 2.05008 0.00139 0.00000 0.01510 0.01422 2.06429 A15 2.08929 -0.00096 0.00000 -0.00063 -0.00162 2.08767 A16 1.53355 0.00108 0.00000 0.02259 0.02264 1.55619 A17 1.60748 0.00027 0.00000 -0.01822 -0.01839 1.58909 A18 1.92680 -0.00021 0.00000 -0.00352 -0.00371 1.92309 A19 1.33450 0.00092 0.00000 0.02623 0.02635 1.36085 A20 1.33322 0.00075 0.00000 -0.00454 -0.00468 1.32854 A21 2.38247 -0.00060 0.00000 -0.02294 -0.02314 2.35932 A22 2.01521 0.00017 0.00000 -0.00205 -0.00194 2.01328 A23 2.08048 0.00002 0.00000 0.00988 0.01010 2.09058 A24 2.10902 -0.00062 0.00000 -0.00772 -0.00806 2.10096 A25 1.91154 0.00054 0.00000 0.00267 0.00243 1.91397 A26 1.57255 -0.00020 0.00000 0.00661 0.00674 1.57928 A27 1.55814 0.00016 0.00000 0.02557 0.02574 1.58388 A28 2.32977 0.00053 0.00000 0.01232 0.01188 2.34165 A29 1.40275 -0.00038 0.00000 -0.01141 -0.01127 1.39149 A30 1.29226 0.00032 0.00000 0.03025 0.03042 1.32268 A31 0.76116 -0.00039 0.00000 0.00361 0.00353 0.76469 A32 2.08997 0.00008 0.00000 0.00143 0.00130 2.09128 A33 2.10559 -0.00019 0.00000 -0.00881 -0.00902 2.09657 A34 1.73170 0.00061 0.00000 -0.01020 -0.01000 1.72170 A35 2.02039 -0.00010 0.00000 -0.00628 -0.00661 2.01379 A36 1.26531 0.00004 0.00000 0.02097 0.02106 1.28637 A37 2.02759 -0.00013 0.00000 0.02736 0.02712 2.05471 D1 2.94465 0.00014 0.00000 0.01003 0.00980 2.95445 D2 1.01958 0.00005 0.00000 0.02523 0.02520 1.04478 D3 -0.57942 -0.00075 0.00000 -0.01646 -0.01661 -0.59603 D4 0.00037 -0.00037 0.00000 -0.00830 -0.00849 -0.00813 D5 -1.92471 -0.00046 0.00000 0.00690 0.00690 -1.91781 D6 2.75948 -0.00126 0.00000 -0.03479 -0.03491 2.72457 D7 -0.01138 -0.00009 0.00000 0.00046 0.00060 -0.01079 D8 -2.88298 -0.00177 0.00000 -0.06805 -0.06830 -2.95128 D9 2.93442 0.00054 0.00000 0.01927 0.01932 2.95375 D10 0.06282 -0.00114 0.00000 -0.04924 -0.04957 0.01325 D11 -0.85087 -0.00059 0.00000 -0.03745 -0.03752 -0.88839 D12 -2.97679 -0.00071 0.00000 -0.04236 -0.04234 -3.01913 D13 1.28599 -0.00062 0.00000 -0.03588 -0.03590 1.25009 D14 -2.87377 -0.00209 0.00000 -0.04826 -0.04829 -2.92206 D15 -0.00815 -0.00002 0.00000 0.02418 0.02393 0.01578 D16 -1.05142 0.00007 0.00000 0.01203 0.01217 -1.03925 D17 1.81420 0.00214 0.00000 0.08447 0.08439 1.89859 D18 0.69334 -0.00182 0.00000 -0.06052 -0.06038 0.63297 D19 -2.72422 0.00025 0.00000 0.01191 0.01185 -2.71238 D20 3.04985 0.00022 0.00000 -0.00801 -0.00760 3.04225 D21 -1.21899 0.00041 0.00000 -0.00911 -0.00884 -1.22782 D22 0.94730 -0.00021 0.00000 -0.02733 -0.02725 0.92006 D23 0.91133 0.00063 0.00000 0.00483 0.00440 0.91574 D24 2.92568 0.00082 0.00000 0.00374 0.00317 2.92885 D25 -1.19121 0.00020 0.00000 -0.01448 -0.01525 -1.20646 D26 -0.05350 0.00041 0.00000 0.03402 0.03423 -0.01927 D27 -0.12746 0.00062 0.00000 0.05096 0.05150 -0.07596 D28 1.72352 0.00055 0.00000 0.04472 0.04490 1.76842 D29 -1.81997 -0.00006 0.00000 0.00430 0.00462 -1.81535 D30 0.41386 0.00017 0.00000 0.02614 0.02612 0.43998 D31 -0.01574 0.00027 0.00000 0.04069 0.04024 0.02450 D32 -0.08970 0.00047 0.00000 0.05763 0.05751 -0.03219 D33 1.76128 0.00041 0.00000 0.05138 0.05091 1.81219 D34 -1.78221 -0.00021 0.00000 0.01096 0.01063 -1.77159 D35 0.45162 0.00002 0.00000 0.03280 0.03213 0.48375 D36 -1.78734 -0.00080 0.00000 0.00363 0.00361 -1.78373 D37 -1.86130 -0.00059 0.00000 0.02058 0.02088 -1.84042 D38 -0.01033 -0.00066 0.00000 0.01433 0.01428 0.00396 D39 2.72937 -0.00127 0.00000 -0.02609 -0.02600 2.70337 D40 -1.31998 -0.00105 0.00000 -0.00425 -0.00450 -1.32448 D41 1.78816 0.00027 0.00000 0.00375 0.00374 1.79191 D42 1.71421 0.00048 0.00000 0.02069 0.02101 1.73522 D43 -2.71800 0.00041 0.00000 0.01445 0.01441 -2.70359 D44 0.02169 -0.00021 0.00000 -0.02597 -0.02587 -0.00418 D45 2.25552 0.00002 0.00000 -0.00414 -0.00437 2.25116 Item Value Threshold Converged? Maximum Force 0.003095 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.093774 0.001800 NO RMS Displacement 0.023756 0.001200 NO Predicted change in Energy=-1.119446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100585 0.028687 0.195463 2 6 0 -0.195483 -0.056276 1.539980 3 6 0 2.480644 -0.009656 0.630841 4 6 0 1.424785 0.045522 -0.255727 5 1 0 1.613215 0.296682 -1.312067 6 1 0 3.500546 0.210654 0.286017 7 1 0 -1.224714 0.108239 1.887490 8 6 0 2.076558 1.729187 1.758882 9 1 0 2.903000 1.462942 2.435253 10 1 0 2.351775 2.369125 0.908662 11 6 0 0.773652 1.704883 2.223203 12 1 0 0.570032 1.423314 3.266844 13 1 0 0.005935 2.330019 1.745443 14 1 0 -0.702124 0.254374 -0.524742 15 1 0 2.427785 -0.616673 1.547591 16 1 0 0.440596 -0.638251 2.226004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379348 0.000000 3 C 2.419856 2.826722 0.000000 4 C 1.399057 2.420784 1.379813 0.000000 5 H 2.152328 3.395606 2.149690 1.102017 0.000000 6 H 3.406031 3.912071 1.098927 2.151636 2.474528 7 H 2.150745 1.098702 3.914427 3.408395 4.280948 8 C 3.039812 2.897925 2.111715 2.705215 3.420159 9 H 3.863583 3.565127 2.367030 3.381652 4.131115 10 H 3.324780 3.573465 2.398414 2.759392 3.126040 11 C 2.715582 2.123134 2.896392 3.053285 3.896926 12 H 3.405693 2.399429 3.557014 3.877811 4.829488 13 H 2.776244 2.403578 3.583379 3.352125 4.008263 14 H 1.101803 2.148549 3.396335 2.154003 2.445908 15 H 2.767779 2.682469 1.100769 2.167133 3.110528 16 H 2.164142 1.101780 2.664858 2.755932 3.842796 6 7 8 9 10 6 H 0.000000 7 H 4.990319 0.000000 8 C 2.550101 3.680001 0.000000 9 H 2.558222 4.378730 1.100622 0.000000 10 H 2.523164 4.342923 1.099154 1.858896 0.000000 11 C 3.663518 2.579814 1.383384 2.153514 2.158636 12 H 4.352446 2.617852 2.153400 2.477066 3.103255 13 H 4.339808 2.543812 2.156075 3.101716 2.490923 14 H 4.280382 2.472513 3.887298 4.818622 3.981597 15 H 1.851176 3.739222 2.381399 2.310534 3.054340 16 H 3.721221 1.856097 2.915363 3.243799 3.798987 11 12 13 14 15 11 C 0.000000 12 H 1.099968 0.000000 13 H 1.099290 1.858758 0.000000 14 H 3.439926 4.166644 3.156484 0.000000 15 H 2.929545 3.250942 3.819358 3.853520 0.000000 16 H 2.366688 2.313039 3.038174 3.109532 2.099912 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 -1.255817 0.695503 -0.288402 2 6 0 -0.389710 1.414937 0.508387 3 6 0 -0.377361 -1.411753 0.513776 4 6 0 -1.254610 -0.703538 -0.281679 5 1 0 -1.829817 -1.229818 -1.060529 6 1 0 -0.243962 -2.491580 0.359439 7 1 0 -0.281218 2.498599 0.363292 8 6 0 1.450458 -0.688548 -0.257840 9 1 0 1.983762 -1.245211 0.527706 10 1 0 1.293188 -1.235593 -1.198130 11 6 0 1.459440 0.694759 -0.246390 12 1 0 2.002429 1.231722 0.545294 13 1 0 1.312868 1.255191 -1.180666 14 1 0 -1.841187 1.216062 -1.063213 15 1 0 -0.095974 -1.053708 1.515933 16 1 0 -0.094487 1.046169 1.503763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3789516 3.8644020 2.4567885 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 125.0602460796 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= 100.378115 Diff= 0.960D+02 RMSDP= 0.243D+00. It= 2 PL= 0.432D-01 DiagD=T ESCF= 19.698672 Diff=-0.807D+02 RMSDP= 0.452D-01. It= 3 PL= 0.243D-01 DiagD=F ESCF= 5.973214 Diff=-0.137D+02 RMSDP= 0.413D-01. It= 4 PL= 0.696D-02 DiagD=F ESCF= -0.709764 Diff=-0.668D+01 RMSDP= 0.676D-02. It= 5 PL= 0.523D-02 DiagD=F ESCF= 3.109891 Diff= 0.382D+01 RMSDP= 0.318D-02. It= 6 PL= 0.172D-02 DiagD=F ESCF= 3.052790 Diff=-0.571D-01 RMSDP= 0.170D-02. It= 7 PL= 0.558D-03 DiagD=F ESCF= 3.040125 Diff=-0.127D-01 RMSDP= 0.570D-03. It= 8 PL= 0.251D-03 DiagD=F ESCF= 3.041983 Diff= 0.186D-02 RMSDP= 0.390D-03. It= 9 PL= 0.162D-03 DiagD=F ESCF= 3.041274 Diff=-0.709D-03 RMSDP= 0.733D-03. It= 10 PL= 0.797D-04 DiagD=F ESCF= 3.039598 Diff=-0.168D-02 RMSDP= 0.131D-03. 4-point extrapolation. It= 11 PL= 0.391D-04 DiagD=F ESCF= 3.040463 Diff= 0.866D-03 RMSDP= 0.674D-04. It= 12 PL= 0.170D-04 DiagD=F ESCF= 3.040564 Diff= 0.101D-03 RMSDP= 0.857D-04. It= 13 PL= 0.116D-04 DiagD=F ESCF= 3.040416 Diff=-0.148D-03 RMSDP= 0.301D-04. It= 14 PL= 0.835D-05 DiagD=F ESCF= 3.040420 Diff= 0.419D-05 RMSDP= 0.204D-04. 3-point extrapolation. It= 15 PL= 0.586D-05 DiagD=F ESCF= 3.040418 Diff=-0.198D-05 RMSDP= 0.464D-04. It= 16 PL= 0.219D-04 DiagD=F ESCF= 3.040417 Diff=-0.139D-05 RMSDP= 0.221D-04. It= 17 PL= 0.806D-05 DiagD=F ESCF= 3.040419 Diff= 0.271D-05 RMSDP= 0.190D-04. It= 18 PL= 0.491D-05 DiagD=F ESCF= 3.040418 Diff=-0.167D-05 RMSDP= 0.408D-04. It= 19 PL= 0.459D-05 DiagD=F ESCF= 3.040413 Diff=-0.499D-05 RMSDP= 0.536D-05. 4-point extrapolation. It= 20 PL= 0.246D-05 DiagD=F ESCF= 3.040416 Diff= 0.301D-05 RMSDP= 0.229D-05. It= 21 PL= 0.637D-06 DiagD=F ESCF= 3.040416 Diff= 0.245D-06 RMSDP= 0.232D-05. It= 22 PL= 0.570D-06 DiagD=F ESCF= 3.040416 Diff=-0.289D-06 RMSDP= 0.113D-05. It= 23 PL= 0.336D-06 DiagD=F ESCF= 3.040416 Diff=-0.268D-08 RMSDP= 0.809D-06. 3-point extrapolation. It= 24 PL= 0.252D-06 DiagD=F ESCF= 3.040416 Diff=-0.312D-08 RMSDP= 0.188D-05. It= 25 PL= 0.945D-06 DiagD=F ESCF= 3.040416 Diff=-0.209D-08 RMSDP= 0.869D-06. It= 26 PL= 0.330D-06 DiagD=F ESCF= 3.040416 Diff= 0.409D-08 RMSDP= 0.748D-06. It= 27 PL= 0.199D-06 DiagD=F ESCF= 3.040416 Diff=-0.260D-08 RMSDP= 0.159D-05. It= 28 PL= 0.183D-06 DiagD=F ESCF= 3.040416 Diff=-0.755D-08 RMSDP= 0.215D-06. 4-point extrapolation. It= 29 PL= 0.989D-07 DiagD=F ESCF= 3.040416 Diff= 0.451D-08 RMSDP= 0.943D-07. Energy= 0.111735410423 NIter= 30. Dipole moment= 0.218945 -0.003963 0.047307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177544 -0.000466405 -0.002747572 2 6 0.000131093 -0.000702410 0.002486618 3 6 0.002353105 -0.000691822 0.000666910 4 6 -0.003178416 0.001998269 -0.000946008 5 1 -0.000078259 -0.000511580 -0.000122052 6 1 0.000389981 -0.000902192 -0.000593609 7 1 0.000091973 -0.000052342 0.000325981 8 6 -0.000455463 -0.000950844 0.001408834 9 1 0.000115726 0.000987411 0.000400669 10 1 -0.000363772 0.000397825 0.000043783 11 6 0.001156838 0.000351420 -0.000809501 12 1 -0.000319604 -0.000156510 -0.000023862 13 1 -0.000032140 0.000035207 -0.000042725 14 1 0.000156945 -0.000072254 -0.000323183 15 1 -0.000396049 0.000485729 0.000304661 16 1 -0.000749502 0.000250497 -0.000028944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178416 RMS 0.000990033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002540058 RMS 0.000449424 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.09298 0.00086 0.00425 0.01038 0.01171 Eigenvalues --- 0.01261 0.01343 0.02043 0.02202 0.02534 Eigenvalues --- 0.02711 0.03065 0.03178 0.03786 0.04011 Eigenvalues --- 0.04831 0.05334 0.06082 0.06178 0.06865 Eigenvalues --- 0.07594 0.08495 0.08642 0.09083 0.09301 Eigenvalues --- 0.10374 0.15140 0.18447 0.29473 0.30985 Eigenvalues --- 0.31107 0.31321 0.32525 0.34041 0.34778 Eigenvalues --- 0.35917 0.37195 0.39776 0.40212 0.44282 Eigenvalues --- 0.55424 0.662551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15493 0.14307 0.00268 -0.01044 0.47201 R6 R7 R8 R9 R10 1 0.00298 -0.08196 -0.01755 0.49635 0.00010 R11 R12 R13 R14 R15 1 0.00235 0.24612 0.19317 -0.00075 -0.00114 R16 R17 R18 R19 A1 1 -0.14665 -0.00121 -0.00114 0.15664 0.02164 A2 A3 A4 A5 A6 1 0.00811 -0.03656 0.03438 0.00676 0.07233 A7 A8 A9 A10 A11 1 -0.00221 0.05333 -0.03134 0.04137 -0.00669 A12 A13 A14 A15 A16 1 -0.08190 0.00498 -0.05378 0.04286 -0.07843 A17 A18 A19 A20 A21 1 -0.07167 0.00705 -0.07361 -0.05835 -0.01066 A22 A23 A24 A25 A26 1 -0.02666 0.04400 0.03786 -0.03460 -0.04484 A27 A28 A29 A30 A31 1 -0.04932 -0.04232 -0.04038 -0.04874 -0.03303 A32 A33 A34 A35 A36 1 0.03529 0.04020 -0.00242 -0.02359 -0.04417 A37 D1 D2 D3 D4 1 -0.07516 -0.13886 0.01035 0.15771 -0.09064 D5 D6 D7 D8 D9 1 0.05857 0.20593 0.03520 0.06400 -0.00812 D10 D11 D12 D13 D14 1 0.02069 -0.00097 -0.01210 0.01309 0.10929 D15 D16 D17 D18 D19 1 0.06908 -0.03044 -0.07065 -0.13843 -0.17863 D20 D21 D22 D23 D24 1 0.01265 -0.01452 -0.00345 -0.01025 -0.03743 D25 D26 D27 D28 D29 1 -0.02635 -0.00137 -0.00148 -0.06323 0.06410 D30 D31 D32 D33 D34 1 -0.01151 -0.00762 -0.00773 -0.06948 0.05785 D35 D36 D37 D38 D39 1 -0.01776 0.07069 0.07058 0.00883 0.13616 D40 D41 D42 D43 D44 1 0.06055 -0.06783 -0.06794 -0.12970 -0.00236 D45 1 -0.07797 RFO step: Lambda0=1.746308106D-06 Lambda=-2.17794216D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00956701 RMS(Int)= 0.00009677 Iteration 2 RMS(Cart)= 0.00010253 RMS(Int)= 0.00004812 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60659 0.00254 0.00000 0.00693 0.00694 2.61353 R2 2.64384 -0.00139 0.00000 -0.00277 -0.00277 2.64107 R3 2.08211 0.00008 0.00000 -0.00021 -0.00021 2.08190 R4 2.07625 -0.00010 0.00000 0.00044 0.00044 2.07669 R5 4.01214 0.00019 0.00000 -0.01506 -0.01511 3.99703 R6 2.08206 -0.00041 0.00000 -0.00178 -0.00173 2.08034 R7 2.60747 0.00252 0.00000 0.00632 0.00631 2.61378 R8 2.07667 -0.00010 0.00000 -0.00055 -0.00051 2.07616 R9 3.99056 0.00032 0.00000 0.02066 0.02069 4.01125 R10 2.08015 0.00000 0.00000 -0.00025 -0.00025 2.07990 R11 2.08251 -0.00001 0.00000 -0.00046 -0.00046 2.08205 R12 4.81899 0.00092 0.00000 0.05351 0.05349 4.87248 R13 4.87514 0.00013 0.00000 -0.01419 -0.01415 4.86099 R14 2.07987 0.00009 0.00000 -0.00089 -0.00089 2.07898 R15 2.07710 0.00011 0.00000 0.00075 0.00075 2.07785 R16 2.61422 -0.00051 0.00000 -0.00193 -0.00194 2.61228 R17 2.07864 0.00008 0.00000 0.00083 0.00083 2.07947 R18 2.07736 0.00006 0.00000 0.00091 0.00091 2.07827 R19 4.47239 -0.00014 0.00000 -0.00373 -0.00377 4.46862 A1 2.11560 -0.00017 0.00000 -0.00146 -0.00140 2.11420 A2 2.08678 0.00047 0.00000 0.00250 0.00247 2.08926 A3 2.06723 -0.00031 0.00000 -0.00065 -0.00069 2.06654 A4 2.09457 0.00004 0.00000 -0.00074 -0.00080 2.09377 A5 1.73615 -0.00003 0.00000 -0.00010 -0.00019 1.73596 A6 2.11244 0.00036 0.00000 0.00352 0.00357 2.11601 A7 2.00751 -0.00036 0.00000 -0.00464 -0.00463 2.00289 A8 2.09504 0.00008 0.00000 0.00005 -0.00002 2.09503 A9 1.73541 0.00002 0.00000 -0.00381 -0.00386 1.73155 A10 2.11814 0.00000 0.00000 -0.00286 -0.00296 2.11518 A11 2.00033 -0.00005 0.00000 0.00370 0.00385 2.00418 A12 1.57080 -0.00052 0.00000 -0.01924 -0.01928 1.55152 A13 2.11365 -0.00001 0.00000 0.00072 0.00070 2.11435 A14 2.06429 -0.00003 0.00000 0.00140 0.00131 2.06560 A15 2.08767 0.00012 0.00000 0.00149 0.00140 2.08908 A16 1.55619 0.00036 0.00000 0.01387 0.01389 1.57008 A17 1.58909 0.00007 0.00000 -0.00613 -0.00619 1.58290 A18 1.92309 -0.00004 0.00000 -0.00442 -0.00447 1.91861 A19 1.36085 0.00027 0.00000 0.01529 0.01533 1.37618 A20 1.32854 0.00029 0.00000 -0.00142 -0.00147 1.32707 A21 2.35932 -0.00018 0.00000 -0.01185 -0.01192 2.34740 A22 2.01328 0.00008 0.00000 -0.00077 -0.00075 2.01253 A23 2.09058 0.00003 0.00000 0.00485 0.00490 2.09548 A24 2.10096 -0.00026 0.00000 -0.00524 -0.00532 2.09565 A25 1.91397 0.00034 0.00000 0.00529 0.00526 1.91923 A26 1.57928 -0.00020 0.00000 -0.00501 -0.00500 1.57428 A27 1.58388 -0.00011 0.00000 0.00610 0.00610 1.58998 A28 2.34165 0.00032 0.00000 0.00761 0.00751 2.34916 A29 1.39149 -0.00027 0.00000 -0.01203 -0.01200 1.37949 A30 1.32268 -0.00001 0.00000 0.00997 0.00998 1.33266 A31 0.76469 -0.00020 0.00000 0.00032 0.00033 0.76502 A32 2.09128 0.00007 0.00000 0.00240 0.00240 2.09368 A33 2.09657 -0.00005 0.00000 -0.00258 -0.00260 2.09398 A34 1.72170 0.00042 0.00000 -0.00054 -0.00054 1.72116 A35 2.01379 -0.00005 0.00000 -0.00282 -0.00282 2.01096 A36 1.28637 -0.00017 0.00000 0.00076 0.00079 1.28716 A37 2.05471 -0.00021 0.00000 0.00746 0.00744 2.06215 D1 2.95445 -0.00024 0.00000 -0.00277 -0.00284 2.95162 D2 1.04478 -0.00025 0.00000 -0.00186 -0.00191 1.04287 D3 -0.59603 -0.00022 0.00000 -0.00912 -0.00916 -0.60519 D4 -0.00813 -0.00014 0.00000 -0.00525 -0.00529 -0.01342 D5 -1.91781 -0.00015 0.00000 -0.00435 -0.00436 -1.92217 D6 2.72457 -0.00012 0.00000 -0.01161 -0.01161 2.71296 D7 -0.01079 0.00013 0.00000 0.01465 0.01465 0.00386 D8 -2.95128 -0.00033 0.00000 -0.00592 -0.00590 -2.95718 D9 2.95375 0.00011 0.00000 0.01743 0.01739 2.97114 D10 0.01325 -0.00034 0.00000 -0.00315 -0.00316 0.01009 D11 -0.88839 -0.00017 0.00000 -0.01714 -0.01717 -0.90556 D12 -3.01913 -0.00025 0.00000 -0.01885 -0.01886 -3.03799 D13 1.25009 -0.00019 0.00000 -0.01603 -0.01602 1.23407 D14 -2.92206 -0.00050 0.00000 -0.02743 -0.02741 -2.94947 D15 0.01578 -0.00006 0.00000 -0.00659 -0.00660 0.00918 D16 -1.03925 0.00003 0.00000 -0.00480 -0.00476 -1.04401 D17 1.89859 0.00048 0.00000 0.01603 0.01605 1.91464 D18 0.63297 -0.00058 0.00000 -0.03081 -0.03077 0.60219 D19 -2.71238 -0.00013 0.00000 -0.00998 -0.00996 -2.72234 D20 3.04225 0.00008 0.00000 -0.00410 -0.00405 3.03821 D21 -1.22782 0.00017 0.00000 -0.00464 -0.00461 -1.23243 D22 0.92006 -0.00010 0.00000 -0.01431 -0.01430 0.90575 D23 0.91574 0.00018 0.00000 0.00297 0.00292 0.91865 D24 2.92885 0.00027 0.00000 0.00243 0.00236 2.93121 D25 -1.20646 0.00001 0.00000 -0.00724 -0.00734 -1.21380 D26 -0.01927 0.00015 0.00000 0.01918 0.01921 -0.00006 D27 -0.07596 0.00025 0.00000 0.02794 0.02805 -0.04791 D28 1.76842 0.00016 0.00000 0.01759 0.01763 1.78605 D29 -1.81535 0.00008 0.00000 0.00920 0.00925 -1.80610 D30 0.43998 0.00013 0.00000 0.01697 0.01698 0.45696 D31 0.02450 0.00005 0.00000 0.02333 0.02323 0.04773 D32 -0.03219 0.00016 0.00000 0.03210 0.03207 -0.00012 D33 1.81219 0.00007 0.00000 0.02175 0.02165 1.83384 D34 -1.77159 -0.00002 0.00000 0.01336 0.01328 -1.75831 D35 0.48375 0.00003 0.00000 0.02113 0.02101 0.50476 D36 -1.78373 -0.00029 0.00000 0.00236 0.00235 -1.78138 D37 -1.84042 -0.00018 0.00000 0.01113 0.01119 -1.82923 D38 0.00396 -0.00027 0.00000 0.00078 0.00077 0.00473 D39 2.70337 -0.00036 0.00000 -0.00761 -0.00760 2.69577 D40 -1.32448 -0.00031 0.00000 0.00016 0.00013 -1.32436 D41 1.79191 0.00007 0.00000 0.00557 0.00557 1.79748 D42 1.73522 0.00018 0.00000 0.01434 0.01441 1.74963 D43 -2.70359 0.00009 0.00000 0.00399 0.00399 -2.69960 D44 -0.00418 0.00001 0.00000 -0.00440 -0.00439 -0.00856 D45 2.25116 0.00005 0.00000 0.00337 0.00334 2.25450 Item Value Threshold Converged? Maximum Force 0.002540 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.037778 0.001800 NO RMS Displacement 0.009565 0.001200 NO Predicted change in Energy=-1.096293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100588 0.029601 0.194872 2 6 0 -0.189321 -0.056086 1.544447 3 6 0 2.484046 -0.010526 0.623147 4 6 0 1.421758 0.054373 -0.260283 5 1 0 1.606071 0.299867 -1.318426 6 1 0 3.505140 0.190663 0.271105 7 1 0 -1.217914 0.104946 1.896193 8 6 0 2.078741 1.728908 1.770229 9 1 0 2.901053 1.469083 2.453328 10 1 0 2.357494 2.369860 0.921411 11 6 0 0.771481 1.703381 2.218937 12 1 0 0.553679 1.427211 3.261619 13 1 0 0.010938 2.330830 1.731715 14 1 0 -0.705508 0.246902 -0.523959 15 1 0 2.422451 -0.607443 1.545803 16 1 0 0.446087 -0.638797 2.229000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383019 0.000000 3 C 2.421963 2.828031 0.000000 4 C 1.397594 2.421739 1.383155 0.000000 5 H 2.151649 3.397966 2.153344 1.101774 0.000000 6 H 3.409212 3.915523 1.098655 2.154398 2.478910 7 H 2.153745 1.098936 3.916438 3.408931 4.283300 8 C 3.046717 2.895045 2.122663 2.712688 3.435893 9 H 3.874963 3.564073 2.390125 3.399029 4.155739 10 H 3.331410 3.572066 2.402334 2.762876 3.141078 11 C 2.710807 2.115136 2.901189 3.047723 3.896065 12 H 3.400521 2.387656 3.571406 3.878407 4.832727 13 H 2.768678 2.402612 3.581498 3.337772 3.996576 14 H 1.101693 2.153265 3.399320 2.152173 2.444868 15 H 2.760776 2.669334 1.100635 2.168255 3.113437 16 H 2.168826 1.100867 2.669601 2.762055 3.848491 6 7 8 9 10 6 H 0.000000 7 H 4.995547 0.000000 8 C 2.578408 3.677098 0.000000 9 H 2.600264 4.374603 1.100150 0.000000 10 H 2.547329 4.343222 1.099552 1.858393 0.000000 11 C 3.681746 2.572323 1.382359 2.155206 2.154810 12 H 4.379880 2.598329 2.154317 2.482993 3.101437 13 H 4.350074 2.547879 2.153973 3.100984 2.482829 14 H 4.285422 2.477871 3.900215 4.833760 3.997252 15 H 1.853117 3.725926 2.372139 2.316165 3.042765 16 H 3.725475 1.852785 2.912397 3.243507 3.796746 11 12 13 14 15 11 C 0.000000 12 H 1.100407 0.000000 13 H 1.099774 1.857876 0.000000 14 H 3.438939 4.160442 3.153429 0.000000 15 H 2.918684 3.252100 3.805707 3.846809 0.000000 16 H 2.364694 2.312199 3.042258 3.112783 2.091353 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 -1.243264 0.720100 -0.286056 2 6 0 -0.356539 1.418819 0.512851 3 6 0 -0.409388 -1.408718 0.513122 4 6 0 -1.267857 -0.677276 -0.287591 5 1 0 -1.861059 -1.189258 -1.062118 6 1 0 -0.314477 -2.493873 0.370035 7 1 0 -0.226303 2.500896 0.372107 8 6 0 1.444358 -0.714507 -0.253295 9 1 0 1.976944 -1.275101 0.529276 10 1 0 1.276492 -1.261913 -1.192008 11 6 0 1.466821 0.667670 -0.251959 12 1 0 2.021684 1.207489 0.530101 13 1 0 1.324699 1.220449 -1.192034 14 1 0 -1.825472 1.255334 -1.053054 15 1 0 -0.109696 -1.045739 1.508023 16 1 0 -0.067600 1.045190 1.507247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766170 3.8572623 2.4545283 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 124.9972883820 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= 8.803025 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.430057 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071528 Diff=-0.359D+00 RMSDP= 0.245D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.026046 Diff=-0.455D-01 RMSDP= 0.249D-03. It= 5 PL= 0.559D-03 DiagD=F ESCF= 3.037936 Diff= 0.119D-01 RMSDP= 0.130D-03. It= 6 PL= 0.246D-03 DiagD=F ESCF= 3.037833 Diff=-0.104D-03 RMSDP= 0.142D-03. It= 7 PL= 0.618D-04 DiagD=F ESCF= 3.037750 Diff=-0.826D-04 RMSDP= 0.375D-04. It= 8 PL= 0.344D-04 DiagD=F ESCF= 3.037774 Diff= 0.236D-04 RMSDP= 0.282D-04. 3-point extrapolation. It= 9 PL= 0.204D-04 DiagD=F ESCF= 3.037770 Diff=-0.395D-05 RMSDP= 0.530D-04. It= 10 PL= 0.658D-04 DiagD=F ESCF= 3.037766 Diff=-0.413D-05 RMSDP= 0.362D-04. It= 11 PL= 0.254D-04 DiagD=F ESCF= 3.037773 Diff= 0.745D-05 RMSDP= 0.272D-04. It= 12 PL= 0.158D-04 DiagD=F ESCF= 3.037769 Diff=-0.366D-05 RMSDP= 0.561D-04. 3-point extrapolation. It= 13 PL= 0.243D-05 DiagD=F ESCF= 3.037759 Diff=-0.995D-05 RMSDP= 0.693D-05. It= 14 PL= 0.184D-05 DiagD=F ESCF= 3.037765 Diff= 0.611D-05 RMSDP= 0.505D-05. It= 15 PL= 0.118D-05 DiagD=F ESCF= 3.037765 Diff=-0.898D-06 RMSDP= 0.106D-04. It= 16 PL= 0.632D-06 DiagD=F ESCF= 3.037764 Diff=-0.354D-06 RMSDP= 0.124D-05. 4-point extrapolation. It= 17 PL= 0.427D-06 DiagD=F ESCF= 3.037764 Diff= 0.195D-06 RMSDP= 0.949D-06. It= 18 PL= 0.390D-06 DiagD=F ESCF= 3.037764 Diff= 0.123D-07 RMSDP= 0.652D-06. It= 19 PL= 0.200D-06 DiagD=F ESCF= 3.037764 Diff=-0.199D-07 RMSDP= 0.494D-06. It= 20 PL= 0.147D-06 DiagD=F ESCF= 3.037764 Diff=-0.120D-08 RMSDP= 0.374D-06. 3-point extrapolation. It= 21 PL= 0.113D-06 DiagD=F ESCF= 3.037764 Diff=-0.698D-09 RMSDP= 0.108D-05. It= 22 PL= 0.492D-06 DiagD=F ESCF= 3.037764 Diff=-0.250D-09 RMSDP= 0.423D-06. It= 23 PL= 0.131D-06 DiagD=F ESCF= 3.037764 Diff= 0.503D-09 RMSDP= 0.320D-06. It= 24 PL= 0.915D-07 DiagD=F ESCF= 3.037764 Diff=-0.514D-09 RMSDP= 0.807D-06. It= 25 PL= 0.344D-07 DiagD=F ESCF= 3.037764 Diff=-0.193D-08 RMSDP= 0.473D-07. Energy= 0.111637971471 NIter= 26. Dipole moment= 0.214931 -0.003092 0.049660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297197 -0.000319733 0.000832224 2 6 0.000166287 0.000187016 -0.000949170 3 6 -0.001399059 0.000395311 -0.000913317 4 6 0.000713805 0.000165573 0.001182362 5 1 0.000135598 -0.000221858 0.000004678 6 1 0.000013559 -0.000059766 -0.000051663 7 1 0.000023195 -0.000062319 -0.000041294 8 6 0.000829528 -0.000562745 -0.000553691 9 1 -0.000023380 0.000136968 0.000079380 10 1 -0.000005115 0.000150654 0.000099195 11 6 -0.000688474 0.000215361 0.000398116 12 1 0.000020500 0.000066694 0.000010766 13 1 -0.000026879 -0.000114872 -0.000055017 14 1 -0.000042402 0.000144108 0.000109615 15 1 0.000089584 -0.000003673 -0.000039888 16 1 -0.000103946 -0.000116720 -0.000112296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001399059 RMS 0.000432078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001515781 RMS 0.000210087 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.09289 -0.00096 0.00708 0.01101 0.01209 Eigenvalues --- 0.01280 0.01348 0.02045 0.02147 0.02533 Eigenvalues --- 0.02703 0.03036 0.03170 0.03800 0.04022 Eigenvalues --- 0.04814 0.05330 0.06080 0.06225 0.06871 Eigenvalues --- 0.07605 0.08504 0.08699 0.09150 0.09304 Eigenvalues --- 0.10418 0.15149 0.18455 0.29583 0.30986 Eigenvalues --- 0.31108 0.31355 0.32545 0.34046 0.34802 Eigenvalues --- 0.35925 0.37311 0.39893 0.40270 0.45037 Eigenvalues --- 0.55717 0.671641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15318 0.14319 0.00248 -0.01072 0.46978 R6 R7 R8 R9 R10 1 0.00220 -0.08341 -0.01846 0.49757 -0.00005 R11 R12 R13 R14 R15 1 0.00234 0.24766 0.19259 -0.00050 -0.00120 R16 R17 R18 R19 A1 1 -0.14815 -0.00126 -0.00116 0.15458 0.02105 A2 A3 A4 A5 A6 1 0.00882 -0.03662 0.03471 0.00701 0.07199 A7 A8 A9 A10 A11 1 -0.00138 0.05483 -0.03229 0.04024 -0.00708 A12 A13 A14 A15 A16 1 -0.08063 0.00431 -0.05367 0.04379 -0.08009 A17 A18 A19 A20 A21 1 -0.07160 0.00753 -0.07570 -0.05942 -0.00861 A22 A23 A24 A25 A26 1 -0.02613 0.04395 0.03827 -0.03525 -0.04340 A27 A28 A29 A30 A31 1 -0.04877 -0.04315 -0.03902 -0.04771 -0.03288 A32 A33 A34 A35 A36 1 0.03478 0.04009 -0.00332 -0.02258 -0.04330 A37 D1 D2 D3 D4 1 -0.07380 -0.13428 0.01327 0.16107 -0.08580 D5 D6 D7 D8 D9 1 0.06175 0.20955 0.03223 0.06295 -0.01125 D10 D11 D12 D13 D14 1 0.01947 -0.00062 -0.01158 0.01263 0.11276 D15 D16 D17 D18 D19 1 0.07165 -0.02870 -0.06981 -0.13605 -0.17717 D20 D21 D22 D23 D24 1 0.01346 -0.01407 -0.00178 -0.01057 -0.03810 D25 D26 D27 D28 D29 1 -0.02582 -0.00403 -0.00426 -0.06486 0.06102 D30 D31 D32 D33 D34 1 -0.01351 -0.01058 -0.01081 -0.07141 0.05447 D35 D36 D37 D38 D39 1 -0.02007 0.06986 0.06962 0.00902 0.13491 D40 D41 D42 D43 D44 1 0.06037 -0.06989 -0.07012 -0.13072 -0.00484 D45 1 -0.07938 RFO step: Lambda0=1.127963016D-07 Lambda=-9.63710779D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.029 Iteration 1 RMS(Cart)= 0.02309120 RMS(Int)= 0.00040125 Iteration 2 RMS(Cart)= 0.00045248 RMS(Int)= 0.00019728 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61353 -0.00100 0.00000 -0.00562 -0.00545 2.60808 R2 2.64107 -0.00022 0.00000 -0.00116 -0.00093 2.64014 R3 2.08190 -0.00001 0.00000 0.00032 0.00032 2.08222 R4 2.07669 0.00002 0.00000 0.00016 0.00028 2.07697 R5 3.99703 -0.00007 0.00000 0.00072 0.00046 3.99749 R6 2.08034 -0.00012 0.00000 0.00012 0.00028 2.08062 R7 2.61378 -0.00152 0.00000 -0.00832 -0.00825 2.60553 R8 2.07616 0.00011 0.00000 0.00068 0.00085 2.07700 R9 4.01125 -0.00019 0.00000 0.00055 0.00026 4.01151 R10 2.07990 -0.00004 0.00000 0.00030 0.00030 2.08020 R11 2.08205 -0.00003 0.00000 0.00027 0.00027 2.08232 R12 4.87248 -0.00008 0.00000 0.00081 0.00090 4.87338 R13 4.86099 -0.00005 0.00000 0.00364 0.00374 4.86473 R14 2.07898 0.00000 0.00000 -0.00053 -0.00053 2.07846 R15 2.07785 0.00001 0.00000 0.00017 0.00017 2.07803 R16 2.61228 0.00062 0.00000 0.00300 0.00277 2.61505 R17 2.07947 -0.00001 0.00000 -0.00026 -0.00026 2.07920 R18 2.07827 -0.00002 0.00000 -0.00045 -0.00045 2.07782 R19 4.46862 0.00014 0.00000 -0.00120 -0.00126 4.46737 A1 2.11420 0.00015 0.00000 0.00167 0.00173 2.11593 A2 2.08926 -0.00018 0.00000 -0.00332 -0.00335 2.08591 A3 2.06654 0.00003 0.00000 0.00132 0.00127 2.06781 A4 2.09377 0.00005 0.00000 0.00041 0.00046 2.09423 A5 1.73596 -0.00004 0.00000 -0.00471 -0.00511 1.73085 A6 2.11601 -0.00006 0.00000 0.00197 0.00212 2.11812 A7 2.00289 -0.00003 0.00000 -0.00068 -0.00080 2.00209 A8 2.09503 -0.00001 0.00000 -0.00175 -0.00167 2.09335 A9 1.73155 0.00009 0.00000 0.00922 0.00888 1.74042 A10 2.11518 -0.00001 0.00000 0.00106 0.00104 2.11622 A11 2.00418 -0.00003 0.00000 -0.00004 -0.00002 2.00416 A12 1.55152 0.00001 0.00000 -0.00784 -0.00782 1.54370 A13 2.11435 0.00018 0.00000 0.00196 0.00192 2.11627 A14 2.06560 0.00007 0.00000 -0.00116 -0.00117 2.06443 A15 2.08908 -0.00023 0.00000 -0.00032 -0.00029 2.08878 A16 1.57008 0.00011 0.00000 0.01152 0.01165 1.58173 A17 1.58290 0.00013 0.00000 -0.00937 -0.00922 1.57368 A18 1.91861 -0.00019 0.00000 0.00183 0.00140 1.92002 A19 1.37618 0.00009 0.00000 0.02692 0.02714 1.40332 A20 1.32707 0.00010 0.00000 -0.02311 -0.02284 1.30424 A21 2.34740 -0.00016 0.00000 -0.00021 -0.00123 2.34617 A22 2.01253 -0.00001 0.00000 0.00141 0.00135 2.01387 A23 2.09548 0.00004 0.00000 -0.00134 -0.00124 2.09424 A24 2.09565 -0.00005 0.00000 -0.00161 -0.00160 2.09405 A25 1.91923 -0.00016 0.00000 -0.00279 -0.00319 1.91604 A26 1.57428 0.00004 0.00000 -0.00801 -0.00796 1.56632 A27 1.58998 0.00005 0.00000 0.00497 0.00517 1.59514 A28 2.34916 -0.00016 0.00000 -0.00140 -0.00227 2.34689 A29 1.37949 0.00006 0.00000 -0.02150 -0.02133 1.35816 A30 1.33266 0.00002 0.00000 0.01863 0.01892 1.35158 A31 0.76502 -0.00003 0.00000 -0.00044 -0.00043 0.76459 A32 2.09368 0.00009 0.00000 0.00056 0.00062 2.09430 A33 2.09398 -0.00004 0.00000 -0.00013 -0.00008 2.09389 A34 1.72116 -0.00006 0.00000 -0.01938 -0.01954 1.70162 A35 2.01096 -0.00002 0.00000 0.00227 0.00220 2.01316 A36 1.28716 0.00004 0.00000 0.00676 0.00694 1.29409 A37 2.06215 0.00000 0.00000 0.00947 0.00930 2.07145 D1 2.95162 0.00010 0.00000 -0.00273 -0.00301 2.94861 D2 1.04287 0.00011 0.00000 -0.00183 -0.00205 1.04082 D3 -0.60519 -0.00002 0.00000 0.00189 0.00183 -0.60336 D4 -0.01342 0.00007 0.00000 -0.00069 -0.00081 -0.01423 D5 -1.92217 0.00008 0.00000 0.00022 0.00015 -1.92202 D6 2.71296 -0.00005 0.00000 0.00393 0.00403 2.71698 D7 0.00386 -0.00005 0.00000 0.01315 0.01320 0.01706 D8 -2.95718 -0.00016 0.00000 0.01017 0.01035 -2.94684 D9 2.97114 -0.00003 0.00000 0.01067 0.01056 2.98170 D10 0.01009 -0.00015 0.00000 0.00769 0.00771 0.01780 D11 -0.90556 0.00018 0.00000 -0.04195 -0.04190 -0.94746 D12 -3.03799 0.00009 0.00000 -0.03845 -0.03846 -3.07645 D13 1.23407 0.00011 0.00000 -0.04060 -0.04052 1.19355 D14 -2.94947 -0.00018 0.00000 -0.00295 -0.00268 -2.95215 D15 0.00918 -0.00004 0.00000 -0.00002 0.00012 0.00930 D16 -1.04401 -0.00011 0.00000 0.00249 0.00275 -1.04126 D17 1.91464 0.00004 0.00000 0.00543 0.00555 1.92019 D18 0.60219 -0.00004 0.00000 -0.00088 -0.00082 0.60137 D19 -2.72234 0.00010 0.00000 0.00206 0.00198 -2.72035 D20 3.03821 -0.00003 0.00000 -0.04448 -0.04450 2.99371 D21 -1.23243 -0.00004 0.00000 -0.04297 -0.04311 -1.27554 D22 0.90575 -0.00008 0.00000 -0.04837 -0.04852 0.85723 D23 0.91865 -0.00003 0.00000 -0.04487 -0.04480 0.87385 D24 2.93121 -0.00004 0.00000 -0.04336 -0.04341 2.88779 D25 -1.21380 -0.00008 0.00000 -0.04876 -0.04883 -1.26263 D26 -0.00006 0.00002 0.00000 0.05462 0.05469 0.05463 D27 -0.04791 -0.00006 0.00000 0.07895 0.07895 0.03104 D28 1.78605 0.00001 0.00000 0.04295 0.04288 1.82893 D29 -1.80610 0.00008 0.00000 0.05031 0.05038 -1.75572 D30 0.45696 0.00000 0.00000 0.04593 0.04580 0.50277 D31 0.04773 0.00005 0.00000 0.08207 0.08210 0.12983 D32 -0.00012 -0.00003 0.00000 0.10640 0.10636 0.10624 D33 1.83384 0.00004 0.00000 0.07041 0.07029 1.90413 D34 -1.75831 0.00011 0.00000 0.07776 0.07779 -1.68052 D35 0.50476 0.00002 0.00000 0.07338 0.07321 0.57796 D36 -1.78138 -0.00002 0.00000 0.03957 0.03971 -1.74167 D37 -1.82923 -0.00009 0.00000 0.06390 0.06397 -1.76526 D38 0.00473 -0.00003 0.00000 0.02791 0.02790 0.03263 D39 2.69577 0.00004 0.00000 0.03526 0.03540 2.73117 D40 -1.32436 -0.00004 0.00000 0.03088 0.03082 -1.29354 D41 1.79748 0.00003 0.00000 0.04322 0.04323 1.84071 D42 1.74963 -0.00004 0.00000 0.06755 0.06749 1.81712 D43 -2.69960 0.00002 0.00000 0.03156 0.03142 -2.66818 D44 -0.00856 0.00009 0.00000 0.03891 0.03892 0.03036 D45 2.25450 0.00001 0.00000 0.03453 0.03434 2.28884 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.093221 0.001800 NO RMS Displacement 0.023106 0.001200 NO Predicted change in Energy=-7.098210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097952 0.021789 0.203110 2 6 0 -0.183373 -0.061018 1.551728 3 6 0 2.482522 -0.002919 0.609305 4 6 0 1.415100 0.060364 -0.261133 5 1 0 1.588454 0.313096 -1.319573 6 1 0 3.498813 0.207005 0.247211 7 1 0 -1.211469 0.092081 1.908891 8 6 0 2.086369 1.717657 1.787850 9 1 0 2.884986 1.435703 2.489584 10 1 0 2.397582 2.364067 0.954474 11 6 0 0.766552 1.713028 2.203831 12 1 0 0.518841 1.457129 3.244860 13 1 0 0.024093 2.334175 1.682384 14 1 0 -0.716568 0.228407 -0.509611 15 1 0 2.434817 -0.606720 1.528485 16 1 0 0.462116 -0.631072 2.237743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380135 0.000000 3 C 2.419045 2.828168 0.000000 4 C 1.397101 2.419983 1.378787 0.000000 5 H 2.150586 3.394659 2.149371 1.101917 0.000000 6 H 3.406186 3.915622 1.099103 2.149831 2.472962 7 H 2.151561 1.099084 3.917081 3.407181 4.279183 8 C 3.056333 2.893297 2.122802 2.719476 3.446272 9 H 3.872296 3.540421 2.401470 3.408601 4.177430 10 H 3.367360 3.591529 2.393529 2.783885 3.167406 11 C 2.703738 2.115381 2.903711 3.037755 3.879395 12 H 3.389630 2.380036 3.596378 3.878945 4.825653 13 H 2.746059 2.407710 3.557721 3.298845 3.942554 14 H 1.101864 2.148763 3.397007 2.152670 2.444655 15 H 2.759091 2.674557 1.100793 2.165077 3.110278 16 H 2.167619 1.101015 2.669911 2.762362 3.848972 6 7 8 9 10 6 H 0.000000 7 H 4.996113 0.000000 8 C 2.578883 3.678707 0.000000 9 H 2.629585 4.350112 1.099872 0.000000 10 H 2.523063 4.370136 1.099644 1.859028 0.000000 11 C 3.682623 2.574302 1.383827 2.155534 2.155227 12 H 4.407827 2.577235 2.155898 2.483857 3.098076 13 H 4.319520 2.570002 2.155040 3.105404 2.482780 14 H 4.282835 2.472380 3.918245 4.839827 4.050002 15 H 1.853617 3.732083 2.364618 2.301707 3.025963 16 H 3.726408 1.852561 2.890869 3.194570 3.789942 11 12 13 14 15 11 C 0.000000 12 H 1.100267 0.000000 13 H 1.099535 1.858848 0.000000 14 H 3.430235 4.139087 3.128527 0.000000 15 H 2.936058 3.297936 3.805804 3.844802 0.000000 16 H 2.364030 2.319070 3.048439 3.110619 2.096471 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 1.259549 -0.695148 -0.276852 2 6 0 0.385980 -1.407564 0.519458 3 6 0 0.382028 1.420543 0.501343 4 6 0 1.250385 0.701833 -0.292675 5 1 0 1.830060 1.218949 -1.074206 6 1 0 0.264851 2.502362 0.346538 7 1 0 0.282080 -2.493565 0.386067 8 6 0 -1.468342 0.682444 -0.231889 9 1 0 -2.008175 1.200032 0.574585 10 1 0 -1.335969 1.261052 -1.157581 11 6 0 -1.444178 -0.700605 -0.271470 12 1 0 -1.990517 -1.282184 0.486070 13 1 0 -1.264102 -1.219803 -1.223827 14 1 0 1.858691 -1.225217 -1.034585 15 1 0 0.094048 1.062873 1.501786 16 1 0 0.076509 -1.033516 1.507663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3807618 3.8605538 2.4541490 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 125.0447697468 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= 100.665433 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.440D-01 DiagD=T ESCF= 19.912534 Diff=-0.808D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 6.003438 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.634D-02 DiagD=F ESCF= -0.971903 Diff=-0.698D+01 RMSDP= 0.721D-02. It= 5 PL= 0.492D-02 DiagD=F ESCF= 3.116849 Diff= 0.409D+01 RMSDP= 0.338D-02. It= 6 PL= 0.176D-02 DiagD=F ESCF= 3.052182 Diff=-0.647D-01 RMSDP= 0.177D-02. It= 7 PL= 0.495D-03 DiagD=F ESCF= 3.038476 Diff=-0.137D-01 RMSDP= 0.563D-03. It= 8 PL= 0.171D-03 DiagD=F ESCF= 3.040798 Diff= 0.232D-02 RMSDP= 0.380D-03. It= 9 PL= 0.115D-03 DiagD=F ESCF= 3.040124 Diff=-0.674D-03 RMSDP= 0.684D-03. It= 10 PL= 0.710D-04 DiagD=F ESCF= 3.038643 Diff=-0.148D-02 RMSDP= 0.132D-03. It= 11 PL= 0.294D-04 DiagD=F ESCF= 3.039364 Diff= 0.721D-03 RMSDP= 0.718D-04. It= 12 PL= 0.190D-04 DiagD=F ESCF= 3.039340 Diff=-0.248D-04 RMSDP= 0.117D-03. It= 13 PL= 0.157D-04 DiagD=F ESCF= 3.039294 Diff=-0.452D-04 RMSDP= 0.267D-04. 4-point extrapolation. It= 14 PL= 0.588D-05 DiagD=F ESCF= 3.039313 Diff= 0.185D-04 RMSDP= 0.161D-04. It= 15 PL= 0.648D-05 DiagD=F ESCF= 3.039313 Diff= 0.581D-06 RMSDP= 0.633D-04. It= 16 PL= 0.304D-05 DiagD=F ESCF= 3.039300 Diff=-0.135D-04 RMSDP= 0.379D-05. It= 17 PL= 0.599D-05 DiagD=F ESCF= 3.039310 Diff= 0.105D-04 RMSDP= 0.600D-05. It= 18 PL= 0.215D-05 DiagD=F ESCF= 3.039310 Diff=-0.158D-06 RMSDP= 0.744D-05. It= 19 PL= 0.978D-06 DiagD=F ESCF= 3.039310 Diff=-0.191D-06 RMSDP= 0.243D-05. It= 20 PL= 0.620D-06 DiagD=F ESCF= 3.039310 Diff= 0.446D-07 RMSDP= 0.155D-05. 3-point extrapolation. It= 21 PL= 0.409D-06 DiagD=F ESCF= 3.039310 Diff=-0.114D-07 RMSDP= 0.337D-05. It= 22 PL= 0.158D-05 DiagD=F ESCF= 3.039310 Diff=-0.916D-08 RMSDP= 0.169D-05. It= 23 PL= 0.639D-06 DiagD=F ESCF= 3.039310 Diff= 0.176D-07 RMSDP= 0.148D-05. It= 24 PL= 0.379D-06 DiagD=F ESCF= 3.039310 Diff=-0.100D-07 RMSDP= 0.332D-05. It= 25 PL= 0.286D-06 DiagD=F ESCF= 3.039310 Diff=-0.325D-07 RMSDP= 0.388D-06. It= 26 PL= 0.139D-06 DiagD=F ESCF= 3.039310 Diff= 0.205D-07 RMSDP= 0.158D-06. It= 27 PL= 0.491D-07 DiagD=F ESCF= 3.039310 Diff=-0.118D-09 RMSDP= 0.174D-06. It= 28 PL= 0.339D-07 DiagD=F ESCF= 3.039310 Diff=-0.124D-09 RMSDP= 0.630D-07. Energy= 0.111694777804 NIter= 29. Dipole moment= -0.215249 -0.006601 0.049054 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000982896 0.000122780 -0.001336754 2 6 -0.000591933 -0.000694270 0.001715937 3 6 0.002623796 -0.000552499 0.001584221 4 6 -0.001336987 0.000191484 -0.002157158 5 1 0.000032380 -0.000191245 -0.000184367 6 1 0.000047002 -0.000052531 0.000288110 7 1 0.000016805 -0.000095756 -0.000000523 8 6 -0.001872617 0.000722238 0.000091862 9 1 0.000049828 0.000124229 0.000013396 10 1 0.000034183 -0.000111550 -0.000010827 11 6 0.001793348 0.000323887 0.000139543 12 1 -0.000009741 -0.000021568 -0.000001064 13 1 0.000036431 0.000186429 0.000174272 14 1 0.000106062 0.000257495 -0.000215502 15 1 0.000148521 -0.000104077 0.000005236 16 1 -0.000094180 -0.000105046 -0.000106381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623796 RMS 0.000797849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002904995 RMS 0.000409115 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 11 12 13 14 16 17 18 19 20 21 22 23 25 26 27 29 30 31 Eigenvalues --- -0.09274 0.00050 0.00706 0.01100 0.01223 Eigenvalues --- 0.01263 0.01342 0.02029 0.02153 0.02537 Eigenvalues --- 0.02727 0.03036 0.03186 0.03803 0.04048 Eigenvalues --- 0.04813 0.05340 0.06072 0.06230 0.06868 Eigenvalues --- 0.07593 0.08501 0.08704 0.09168 0.09309 Eigenvalues --- 0.10425 0.15148 0.18456 0.29687 0.30986 Eigenvalues --- 0.31109 0.31373 0.32559 0.34048 0.34787 Eigenvalues --- 0.35894 0.37435 0.39935 0.40288 0.45347 Eigenvalues --- 0.55780 0.672471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15293 0.14237 0.00254 -0.01071 0.46879 R6 R7 R8 R9 R10 1 0.00221 -0.08725 -0.01829 0.49608 0.00004 R11 R12 R13 R14 R15 1 0.00246 0.24513 0.19223 -0.00058 -0.00118 R16 R17 R18 R19 A1 1 -0.14732 -0.00132 -0.00131 0.14896 0.02290 A2 A3 A4 A5 A6 1 0.00714 -0.03671 0.03520 0.00776 0.07193 A7 A8 A9 A10 A11 1 -0.00252 0.05517 -0.03201 0.03895 -0.00560 A12 A13 A14 A15 A16 1 -0.08081 0.00328 -0.05365 0.04469 -0.08002 A17 A18 A19 A20 A21 1 -0.07306 0.00724 -0.07414 -0.06230 -0.00868 A22 A23 A24 A25 A26 1 -0.02517 0.04530 0.03723 -0.03517 -0.04376 A27 A28 A29 A30 A31 1 -0.04979 -0.04275 -0.04046 -0.04767 -0.03276 A32 A33 A34 A35 A36 1 0.03321 0.04105 -0.00439 -0.02219 -0.04422 A37 D1 D2 D3 D4 1 -0.07319 -0.13673 0.00997 0.16078 -0.08940 D5 D6 D7 D8 D9 1 0.05730 0.20812 0.03597 0.06807 -0.00660 D10 D11 D12 D13 D14 1 0.02550 -0.00336 -0.01325 0.01036 0.11108 D15 D16 D17 D18 D19 1 0.06863 -0.03067 -0.07312 -0.13827 -0.18071 D20 D21 D22 D23 D24 1 0.00909 -0.01774 -0.00707 -0.01331 -0.04014 D25 D26 D27 D28 D29 1 -0.02947 -0.00171 -0.00092 -0.06373 0.06413 D30 D31 D32 D33 D34 1 -0.00993 -0.00568 -0.00489 -0.06770 0.06016 D35 D36 D37 D38 D39 1 -0.01390 0.07135 0.07214 0.00933 0.13719 D40 D41 D42 D43 D44 1 0.06313 -0.07017 -0.06938 -0.13219 -0.00433 D45 1 -0.07838 RFO step: Lambda0=1.547457135D-06 Lambda=-1.27278518D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.939 Iteration 1 RMS(Cart)= 0.02362145 RMS(Int)= 0.00039803 Iteration 2 RMS(Cart)= 0.00045559 RMS(Int)= 0.00019867 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60808 0.00188 0.00000 0.00168 0.00185 2.60992 R2 2.64014 0.00090 0.00000 -0.00049 -0.00027 2.63987 R3 2.08222 0.00011 0.00000 -0.00008 -0.00008 2.08214 R4 2.07697 -0.00023 0.00000 -0.00038 -0.00027 2.07670 R5 3.99749 0.00049 0.00000 0.00850 0.00824 4.00573 R6 2.08062 0.00003 0.00000 -0.00046 -0.00030 2.08032 R7 2.60553 0.00290 0.00000 0.00336 0.00343 2.60896 R8 2.07700 -0.00028 0.00000 -0.00035 -0.00019 2.07681 R9 4.01151 0.00039 0.00000 -0.00543 -0.00571 4.00580 R10 2.08020 0.00006 0.00000 0.00007 0.00007 2.08026 R11 2.08232 0.00014 0.00000 -0.00018 -0.00018 2.08214 R12 4.87338 0.00030 0.00000 -0.00392 -0.00383 4.86955 R13 4.86473 0.00028 0.00000 0.00445 0.00456 4.86928 R14 2.07846 0.00001 0.00000 0.00062 0.00062 2.07907 R15 2.07803 -0.00005 0.00000 0.00009 0.00009 2.07812 R16 2.61505 -0.00105 0.00000 -0.00001 -0.00023 2.61482 R17 2.07920 0.00001 0.00000 -0.00027 -0.00027 2.07893 R18 2.07782 0.00000 0.00000 0.00005 0.00005 2.07787 R19 4.46737 0.00019 0.00000 0.01015 0.01008 4.47745 A1 2.11593 -0.00031 0.00000 -0.00100 -0.00095 2.11498 A2 2.08591 0.00040 0.00000 0.00182 0.00179 2.08770 A3 2.06781 -0.00012 0.00000 -0.00090 -0.00095 2.06686 A4 2.09423 0.00002 0.00000 0.00021 0.00023 2.09446 A5 1.73085 -0.00002 0.00000 0.00328 0.00289 1.73375 A6 2.11812 0.00005 0.00000 -0.00187 -0.00171 2.11641 A7 2.00209 0.00000 0.00000 0.00039 0.00029 2.00237 A8 2.09335 0.00007 0.00000 0.00116 0.00123 2.09458 A9 1.74042 -0.00024 0.00000 -0.00586 -0.00622 1.73421 A10 2.11622 0.00012 0.00000 0.00041 0.00039 2.11660 A11 2.00416 -0.00012 0.00000 -0.00182 -0.00179 2.00237 A12 1.54370 0.00000 0.00000 0.00611 0.00614 1.54985 A13 2.11627 -0.00026 0.00000 -0.00141 -0.00144 2.11483 A14 2.06443 0.00010 0.00000 0.00183 0.00183 2.06626 A15 2.08878 0.00013 0.00000 -0.00016 -0.00014 2.08864 A16 1.58173 -0.00019 0.00000 -0.00675 -0.00662 1.57511 A17 1.57368 -0.00019 0.00000 0.01305 0.01319 1.58688 A18 1.92002 0.00046 0.00000 -0.00202 -0.00244 1.91758 A19 1.40332 -0.00017 0.00000 -0.02333 -0.02308 1.38024 A20 1.30424 -0.00009 0.00000 0.02657 0.02684 1.33107 A21 2.34617 0.00038 0.00000 0.00157 0.00054 2.34671 A22 2.01387 0.00001 0.00000 -0.00128 -0.00135 2.01252 A23 2.09424 -0.00012 0.00000 0.00009 0.00020 2.09445 A24 2.09405 0.00006 0.00000 -0.00060 -0.00059 2.09346 A25 1.91604 0.00030 0.00000 0.00293 0.00253 1.91857 A26 1.56632 -0.00002 0.00000 0.00765 0.00769 1.57401 A27 1.59514 -0.00013 0.00000 -0.00963 -0.00944 1.58571 A28 2.34689 0.00024 0.00000 0.00167 0.00080 2.34769 A29 1.35816 -0.00005 0.00000 0.02134 0.02150 1.37967 A30 1.35158 -0.00002 0.00000 -0.02225 -0.02199 1.32959 A31 0.76459 -0.00008 0.00000 -0.00119 -0.00117 0.76342 A32 2.09430 -0.00016 0.00000 -0.00019 -0.00011 2.09419 A33 2.09389 0.00007 0.00000 0.00018 0.00022 2.09412 A34 1.70162 0.00018 0.00000 0.01997 0.01979 1.72141 A35 2.01316 0.00002 0.00000 -0.00047 -0.00053 2.01262 A36 1.29409 0.00004 0.00000 -0.00702 -0.00683 1.28726 A37 2.07145 -0.00014 0.00000 -0.01432 -0.01444 2.05701 D1 2.94861 -0.00020 0.00000 0.00324 0.00295 2.95156 D2 1.04082 -0.00017 0.00000 0.00318 0.00294 1.04375 D3 -0.60336 -0.00001 0.00000 -0.00029 -0.00037 -0.60374 D4 -0.01423 -0.00002 0.00000 0.00386 0.00373 -0.01049 D5 -1.92202 0.00001 0.00000 0.00380 0.00372 -1.91830 D6 2.71698 0.00017 0.00000 0.00033 0.00041 2.71740 D7 0.01706 -0.00007 0.00000 -0.01699 -0.01697 0.00009 D8 -2.94684 0.00006 0.00000 -0.01868 -0.01852 -2.96536 D9 2.98170 -0.00021 0.00000 -0.01734 -0.01747 2.96422 D10 0.01780 -0.00007 0.00000 -0.01903 -0.01902 -0.00122 D11 -0.94746 -0.00027 0.00000 0.04235 0.04243 -0.90503 D12 -3.07645 -0.00016 0.00000 0.03870 0.03870 -3.03775 D13 1.19355 -0.00017 0.00000 0.03905 0.03915 1.23270 D14 -2.95215 0.00035 0.00000 -0.00067 -0.00038 -2.95254 D15 0.00930 0.00021 0.00000 0.00124 0.00138 0.01068 D16 -1.04126 0.00029 0.00000 -0.00327 -0.00301 -1.04428 D17 1.92019 0.00015 0.00000 -0.00136 -0.00125 1.91894 D18 0.60137 0.00017 0.00000 0.00045 0.00051 0.60189 D19 -2.72035 0.00003 0.00000 0.00236 0.00228 -2.71808 D20 2.99371 0.00006 0.00000 0.04493 0.04492 3.03862 D21 -1.27554 0.00007 0.00000 0.04377 0.04364 -1.23190 D22 0.85723 0.00017 0.00000 0.04829 0.04815 0.90538 D23 0.87385 -0.00004 0.00000 0.04381 0.04387 0.91772 D24 2.88779 -0.00003 0.00000 0.04265 0.04260 2.93039 D25 -1.26263 0.00006 0.00000 0.04717 0.04710 -1.21552 D26 0.05463 -0.00011 0.00000 -0.05469 -0.05459 0.00004 D27 0.03104 0.00005 0.00000 -0.07905 -0.07900 -0.04795 D28 1.82893 -0.00002 0.00000 -0.04326 -0.04331 1.78562 D29 -1.75572 -0.00019 0.00000 -0.04463 -0.04452 -1.80024 D30 0.50277 -0.00017 0.00000 -0.04638 -0.04649 0.45627 D31 0.12983 -0.00021 0.00000 -0.08226 -0.08224 0.04759 D32 0.10624 -0.00004 0.00000 -0.10662 -0.10664 -0.00040 D33 1.90413 -0.00011 0.00000 -0.07083 -0.07095 1.83317 D34 -1.68052 -0.00028 0.00000 -0.07220 -0.07217 -1.75269 D35 0.57796 -0.00026 0.00000 -0.07395 -0.07414 0.50382 D36 -1.74167 -0.00012 0.00000 -0.04486 -0.04472 -1.78639 D37 -1.76526 0.00004 0.00000 -0.06921 -0.06912 -1.83438 D38 0.03263 -0.00003 0.00000 -0.03343 -0.03343 -0.00081 D39 2.73117 -0.00020 0.00000 -0.03479 -0.03465 2.69652 D40 -1.29354 -0.00018 0.00000 -0.03654 -0.03662 -1.33015 D41 1.84071 -0.00001 0.00000 -0.03993 -0.03993 1.80078 D42 1.81712 0.00015 0.00000 -0.06429 -0.06433 1.75279 D43 -2.66818 0.00009 0.00000 -0.02850 -0.02864 -2.69682 D44 0.03036 -0.00008 0.00000 -0.02987 -0.02986 0.00050 D45 2.28884 -0.00006 0.00000 -0.03162 -0.03183 2.25701 Item Value Threshold Converged? Maximum Force 0.002905 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.089541 0.001800 NO RMS Displacement 0.023622 0.001200 NO Predicted change in Energy=-6.850420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100641 0.029823 0.195684 2 6 0 -0.190559 -0.058737 1.542840 3 6 0 2.481772 -0.008773 0.623217 4 6 0 1.421418 0.054558 -0.258660 5 1 0 1.606595 0.294702 -1.317927 6 1 0 3.503278 0.189742 0.269772 7 1 0 -1.219199 0.102316 1.894465 8 6 0 2.081170 1.728728 1.769547 9 1 0 2.903380 1.472401 2.454167 10 1 0 2.358241 2.373013 0.922521 11 6 0 0.772914 1.703962 2.219533 12 1 0 0.555053 1.427190 3.261745 13 1 0 0.011437 2.327914 1.729767 14 1 0 -0.705116 0.252481 -0.522084 15 1 0 2.421765 -0.604100 1.547234 16 1 0 0.443996 -0.642449 2.227317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381112 0.000000 3 C 2.419516 2.826580 0.000000 4 C 1.396958 2.420063 1.380604 0.000000 5 H 2.151529 3.396861 2.150830 1.101819 0.000000 6 H 3.407199 3.914955 1.099002 2.152128 2.475724 7 H 2.152461 1.098944 3.914792 3.407504 4.282707 8 C 3.047264 2.899513 2.119778 2.711408 3.437170 9 H 3.877773 3.570344 2.392490 3.400870 4.159004 10 H 3.334005 3.576952 2.403694 2.765512 3.147055 11 C 2.711209 2.119741 2.898600 3.046724 3.898033 12 H 3.399978 2.391349 3.568762 3.876590 4.833390 13 H 2.764524 2.402467 3.575907 3.333172 3.995863 14 H 1.101821 2.150706 3.396501 2.151909 2.445231 15 H 2.759740 2.668647 1.100829 2.166974 3.111510 16 H 2.167343 1.100858 2.669684 2.760661 3.846900 6 7 8 9 10 6 H 0.000000 7 H 4.994903 0.000000 8 C 2.576856 3.681474 0.000000 9 H 2.603204 4.380189 1.100199 0.000000 10 H 2.550267 4.347277 1.099693 1.858552 0.000000 11 C 3.680939 2.576714 1.383703 2.155820 2.154793 12 H 4.378950 2.602444 2.155600 2.483719 3.101295 13 H 4.346989 2.548506 2.155087 3.101611 2.482170 14 H 4.282703 2.475185 3.897982 4.833996 3.995960 15 H 1.852502 3.725078 2.368019 2.316535 3.042614 16 H 3.726087 1.852480 2.917596 3.251556 3.802609 11 12 13 14 15 11 C 0.000000 12 H 1.100123 0.000000 13 H 1.099560 1.858434 0.000000 14 H 3.436253 4.157563 3.145108 0.000000 15 H 2.915107 3.248122 3.799961 3.846192 0.000000 16 H 2.369365 2.316415 3.042650 3.111360 2.091782 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 1.255983 -0.696105 -0.287055 2 6 0 0.387079 -1.412882 0.512135 3 6 0 0.382075 1.413693 0.512379 4 6 0 1.253357 0.700851 -0.286865 5 1 0 1.840259 1.225905 -1.057494 6 1 0 0.268965 2.497770 0.371703 7 1 0 0.277591 -2.497125 0.370335 8 6 0 -1.457801 0.689516 -0.251746 9 1 0 -2.003933 1.238553 0.529750 10 1 0 -1.303897 1.238789 -1.191925 11 6 0 -1.454996 -0.694184 -0.251758 12 1 0 -1.998312 -1.245160 0.530230 13 1 0 -1.298474 -1.243375 -1.191398 14 1 0 1.843725 -1.219323 -1.058296 15 1 0 0.087469 1.045202 1.506987 16 1 0 0.092419 -1.046574 1.507566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791037 3.8577257 2.4548201 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 125.0181365981 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= 8.802059 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.429697 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071324 Diff=-0.358D+00 RMSDP= 0.244D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.025927 Diff=-0.454D-01 RMSDP= 0.248D-03. It= 5 PL= 0.559D-03 DiagD=F ESCF= 3.037806 Diff= 0.119D-01 RMSDP= 0.130D-03. It= 6 PL= 0.240D-03 DiagD=F ESCF= 3.037703 Diff=-0.104D-03 RMSDP= 0.146D-03. It= 7 PL= 0.637D-04 DiagD=F ESCF= 3.037617 Diff=-0.859D-04 RMSDP= 0.390D-04. It= 8 PL= 0.356D-04 DiagD=F ESCF= 3.037641 Diff= 0.242D-04 RMSDP= 0.294D-04. 3-point extrapolation. It= 9 PL= 0.212D-04 DiagD=F ESCF= 3.037637 Diff=-0.428D-05 RMSDP= 0.553D-04. It= 10 PL= 0.689D-04 DiagD=F ESCF= 3.037632 Diff=-0.444D-05 RMSDP= 0.377D-04. It= 11 PL= 0.265D-04 DiagD=F ESCF= 3.037640 Diff= 0.802D-05 RMSDP= 0.283D-04. It= 12 PL= 0.165D-04 DiagD=F ESCF= 3.037636 Diff=-0.397D-05 RMSDP= 0.585D-04. 3-point extrapolation. It= 13 PL= 0.271D-05 DiagD=F ESCF= 3.037625 Diff=-0.108D-04 RMSDP= 0.716D-05. It= 14 PL= 0.211D-05 DiagD=F ESCF= 3.037632 Diff= 0.665D-05 RMSDP= 0.521D-05. It= 15 PL= 0.137D-05 DiagD=F ESCF= 3.037631 Diff=-0.965D-06 RMSDP= 0.109D-04. It= 16 PL= 0.658D-06 DiagD=F ESCF= 3.037631 Diff=-0.375D-06 RMSDP= 0.128D-05. 4-point extrapolation. It= 17 PL= 0.433D-06 DiagD=F ESCF= 3.037631 Diff= 0.206D-06 RMSDP= 0.979D-06. It= 18 PL= 0.408D-06 DiagD=F ESCF= 3.037631 Diff= 0.131D-07 RMSDP= 0.672D-06. It= 19 PL= 0.197D-06 DiagD=F ESCF= 3.037631 Diff=-0.212D-07 RMSDP= 0.509D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= 3.037631 Diff=-0.128D-08 RMSDP= 0.385D-06. 3-point extrapolation. It= 21 PL= 0.115D-06 DiagD=F ESCF= 3.037631 Diff=-0.731D-09 RMSDP= 0.106D-05. It= 22 PL= 0.478D-06 DiagD=F ESCF= 3.037631 Diff=-0.287D-09 RMSDP= 0.440D-06. It= 23 PL= 0.134D-06 DiagD=F ESCF= 3.037631 Diff= 0.585D-09 RMSDP= 0.332D-06. It= 24 PL= 0.908D-07 DiagD=F ESCF= 3.037631 Diff=-0.557D-09 RMSDP= 0.814D-06. It= 25 PL= 0.353D-07 DiagD=F ESCF= 3.037631 Diff=-0.198D-08 RMSDP= 0.539D-07. Energy= 0.111633068748 NIter= 26. Dipole moment= -0.214757 -0.000609 0.049871 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000753399 0.000084182 -0.000403090 2 6 -0.000355359 -0.000204713 0.000802792 3 6 0.001316716 -0.000113846 0.000734535 4 6 -0.000213055 0.000015691 -0.001106799 5 1 0.000017702 0.000032483 -0.000067736 6 1 -0.000025303 0.000001401 0.000048919 7 1 0.000023056 0.000002372 0.000019056 8 6 -0.001080325 0.000226798 0.000390595 9 1 -0.000057651 -0.000058706 -0.000076283 10 1 0.000045191 -0.000117942 0.000026285 11 6 0.001105355 0.000112002 -0.000270441 12 1 -0.000010585 -0.000019488 -0.000009015 13 1 -0.000018652 -0.000014714 0.000011528 14 1 -0.000007726 -0.000001202 -0.000090883 15 1 0.000048762 -0.000008798 -0.000012186 16 1 -0.000034726 0.000064480 0.000002723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316716 RMS 0.000404197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001304602 RMS 0.000210532 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.09330 -0.00460 0.00111 0.01069 0.01232 Eigenvalues --- 0.01275 0.01314 0.02012 0.02142 0.02545 Eigenvalues --- 0.02675 0.03015 0.03168 0.03804 0.04059 Eigenvalues --- 0.04876 0.05341 0.06091 0.06347 0.06864 Eigenvalues --- 0.07603 0.08496 0.08728 0.09206 0.09410 Eigenvalues --- 0.10450 0.15156 0.18485 0.30334 0.30992 Eigenvalues --- 0.31118 0.31544 0.32711 0.34054 0.34917 Eigenvalues --- 0.35935 0.38723 0.40313 0.40605 0.46861 Eigenvalues --- 0.55995 0.678901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15281 0.14438 0.00275 -0.01128 0.48313 R6 R7 R8 R9 R10 1 0.00187 -0.08475 -0.01825 0.48509 0.00024 R11 R12 R13 R14 R15 1 0.00241 0.24284 0.20727 -0.00042 -0.00077 R16 R17 R18 R19 A1 1 -0.14927 -0.00185 -0.00160 0.16708 0.02153 A2 A3 A4 A5 A6 1 0.00717 -0.03594 0.03525 0.00256 0.07166 A7 A8 A9 A10 A11 1 -0.00096 0.05390 -0.02894 0.04017 -0.00751 A12 A13 A14 A15 A16 1 -0.08316 0.00465 -0.05413 0.04550 -0.06944 A17 A18 A19 A20 A21 1 -0.06848 0.00791 -0.06627 -0.05660 -0.00815 A22 A23 A24 A25 A26 1 -0.02644 0.04253 0.03521 -0.03457 -0.04457 A27 A28 A29 A30 A31 1 -0.05755 -0.04398 -0.04011 -0.05355 -0.03520 A32 A33 A34 A35 A36 1 0.03496 0.04090 -0.00312 -0.02025 -0.04267 A37 D1 D2 D3 D4 1 -0.08331 -0.13790 0.01042 0.16080 -0.08704 D5 D6 D7 D8 D9 1 0.06128 0.21165 0.03097 0.05227 -0.01506 D10 D11 D12 D13 D14 1 0.00624 -0.00268 -0.01355 0.00813 0.10417 D15 D16 D17 D18 D19 1 0.07264 -0.03070 -0.06223 -0.13908 -0.17060 D20 D21 D22 D23 D24 1 0.01359 -0.01508 -0.00469 -0.01001 -0.03868 D25 D26 D27 D28 D29 1 -0.02829 -0.00032 0.00080 -0.06211 0.07492 D30 D31 D32 D33 D34 1 -0.01160 -0.00567 -0.00455 -0.06746 0.06956 D35 D36 D37 D38 D39 1 -0.01696 0.06055 0.06167 -0.00124 0.13579 D40 D41 D42 D43 D44 1 0.04927 -0.06345 -0.06233 -0.12524 0.01179 D45 1 -0.07473 RFO step: Lambda0=4.677530418D-07 Lambda=-4.60621964D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.013 Iteration 1 RMS(Cart)= 0.01889299 RMS(Int)= 0.00039296 Iteration 2 RMS(Cart)= 0.00033536 RMS(Int)= 0.00022771 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00022771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60992 0.00079 0.00000 0.00741 0.00748 2.61740 R2 2.63987 0.00084 0.00000 0.01313 0.01329 2.65316 R3 2.08214 0.00006 0.00000 0.00079 0.00079 2.08294 R4 2.07670 -0.00013 0.00000 -0.00106 -0.00105 2.07565 R5 4.00573 0.00012 0.00000 0.07941 0.07951 4.08524 R6 2.08032 0.00002 0.00000 -0.00138 -0.00155 2.07877 R7 2.60896 0.00130 0.00000 0.02215 0.02225 2.63121 R8 2.07681 -0.00019 0.00000 0.00042 0.00040 2.07721 R9 4.00580 0.00005 0.00000 -0.08439 -0.08457 3.92123 R10 2.08026 -0.00001 0.00000 0.00072 0.00072 2.08098 R11 2.08214 0.00008 0.00000 -0.00134 -0.00134 2.08080 R12 4.86955 0.00015 0.00000 -0.07449 -0.07442 4.79513 R13 4.86928 0.00014 0.00000 0.09214 0.09209 4.96137 R14 2.07907 -0.00008 0.00000 0.00279 0.00279 2.08187 R15 2.07812 -0.00008 0.00000 0.00265 0.00265 2.08077 R16 2.61482 -0.00077 0.00000 -0.01484 -0.01500 2.59982 R17 2.07893 0.00000 0.00000 -0.00229 -0.00229 2.07664 R18 2.07787 0.00000 0.00000 -0.00161 -0.00161 2.07626 R19 4.47745 -0.00005 0.00000 0.07065 0.07069 4.54815 A1 2.11498 -0.00012 0.00000 0.00044 0.00050 2.11549 A2 2.08770 0.00012 0.00000 0.00290 0.00286 2.09056 A3 2.06686 -0.00002 0.00000 -0.00414 -0.00417 2.06269 A4 2.09446 0.00000 0.00000 0.00071 0.00085 2.09531 A5 1.73375 -0.00007 0.00000 -0.02624 -0.02608 1.70766 A6 2.11641 0.00002 0.00000 -0.00074 -0.00091 2.11550 A7 2.00237 0.00001 0.00000 0.00599 0.00588 2.00825 A8 2.09458 0.00001 0.00000 -0.01086 -0.01082 2.08376 A9 1.73421 -0.00018 0.00000 0.01923 0.01916 1.75337 A10 2.11660 0.00004 0.00000 -0.00464 -0.00500 2.11161 A11 2.00237 -0.00002 0.00000 0.00202 0.00167 2.00404 A12 1.54985 -0.00001 0.00000 0.01391 0.01399 1.56384 A13 2.11483 -0.00014 0.00000 -0.00284 -0.00280 2.11203 A14 2.06626 0.00005 0.00000 0.00739 0.00726 2.07352 A15 2.08864 0.00007 0.00000 -0.00098 -0.00113 2.08752 A16 1.57511 -0.00015 0.00000 0.03488 0.03510 1.61021 A17 1.58688 -0.00016 0.00000 0.01947 0.01963 1.60651 A18 1.91758 0.00032 0.00000 0.00930 0.00913 1.92670 A19 1.38024 -0.00010 0.00000 0.03167 0.03170 1.41194 A20 1.33107 -0.00011 0.00000 0.00690 0.00705 1.33812 A21 2.34671 0.00026 0.00000 0.01564 0.01550 2.36221 A22 2.01252 0.00002 0.00000 -0.01613 -0.01713 1.99539 A23 2.09445 -0.00006 0.00000 -0.00863 -0.00941 2.08504 A24 2.09346 0.00003 0.00000 -0.00314 -0.00364 2.08982 A25 1.91857 0.00022 0.00000 0.00121 0.00110 1.91968 A26 1.57401 -0.00006 0.00000 -0.01833 -0.01814 1.55587 A27 1.58571 -0.00011 0.00000 -0.04591 -0.04564 1.54006 A28 2.34769 0.00018 0.00000 -0.00852 -0.00845 2.33924 A29 1.37967 -0.00006 0.00000 -0.01620 -0.01598 1.36369 A30 1.32959 -0.00005 0.00000 -0.03290 -0.03284 1.29675 A31 0.76342 -0.00003 0.00000 -0.01341 -0.01323 0.75019 A32 2.09419 -0.00008 0.00000 0.00925 0.00879 2.10298 A33 2.09412 0.00003 0.00000 0.01267 0.01201 2.10613 A34 1.72141 0.00014 0.00000 -0.00086 -0.00090 1.72051 A35 2.01262 0.00002 0.00000 0.00438 0.00333 2.01595 A36 1.28726 -0.00003 0.00000 -0.00570 -0.00581 1.28145 A37 2.05701 -0.00009 0.00000 -0.05177 -0.05161 2.00540 D1 2.95156 -0.00015 0.00000 -0.00833 -0.00823 2.94333 D2 1.04375 -0.00017 0.00000 -0.00599 -0.00590 1.03786 D3 -0.60374 -0.00003 0.00000 0.00987 0.00989 -0.59385 D4 -0.01049 -0.00005 0.00000 -0.00266 -0.00262 -0.01311 D5 -1.91830 -0.00008 0.00000 -0.00033 -0.00029 -1.91858 D6 2.71740 0.00007 0.00000 0.01554 0.01550 2.73290 D7 0.00009 0.00001 0.00000 -0.02662 -0.02662 -0.02653 D8 -2.96536 0.00011 0.00000 -0.04968 -0.04977 -3.01513 D9 2.96422 -0.00007 0.00000 -0.03152 -0.03145 2.93278 D10 -0.00122 0.00003 0.00000 -0.05458 -0.05460 -0.05582 D11 -0.90503 -0.00013 0.00000 -0.01141 -0.01147 -0.91650 D12 -3.03775 -0.00007 0.00000 -0.01388 -0.01355 -3.05130 D13 1.23270 -0.00009 0.00000 -0.01744 -0.01756 1.21514 D14 -2.95254 0.00015 0.00000 -0.00953 -0.00944 -2.96198 D15 0.01068 0.00005 0.00000 0.01466 0.01472 0.02541 D16 -1.04428 0.00019 0.00000 0.00066 0.00064 -1.04363 D17 1.91894 0.00009 0.00000 0.02485 0.02481 1.94375 D18 0.60189 0.00008 0.00000 0.02817 0.02808 0.62997 D19 -2.71808 -0.00003 0.00000 0.05236 0.05224 -2.66583 D20 3.03862 -0.00001 0.00000 -0.00187 -0.00180 3.03683 D21 -1.23190 0.00000 0.00000 -0.01707 -0.01689 -1.24878 D22 0.90538 0.00005 0.00000 -0.00964 -0.00958 0.89580 D23 0.91772 -0.00003 0.00000 -0.00114 -0.00119 0.91653 D24 2.93039 -0.00002 0.00000 -0.01634 -0.01628 2.91411 D25 -1.21552 0.00002 0.00000 -0.00891 -0.00897 -1.22450 D26 0.00004 -0.00003 0.00000 0.01141 0.01136 0.01140 D27 -0.04795 0.00004 0.00000 0.01694 0.01679 -0.03117 D28 1.78562 0.00001 0.00000 -0.00622 -0.00639 1.77924 D29 -1.80024 -0.00006 0.00000 0.06207 0.06216 -1.73808 D30 0.45627 -0.00003 0.00000 0.00072 0.00076 0.45703 D31 0.04759 -0.00005 0.00000 0.02109 0.02120 0.06879 D32 -0.00040 0.00002 0.00000 0.02662 0.02663 0.02623 D33 1.83317 -0.00001 0.00000 0.00346 0.00346 1.83663 D34 -1.75269 -0.00007 0.00000 0.07175 0.07201 -1.68068 D35 0.50382 -0.00005 0.00000 0.01040 0.01060 0.51443 D36 -1.78639 -0.00003 0.00000 -0.03438 -0.03426 -1.82065 D37 -1.83438 0.00004 0.00000 -0.02885 -0.02883 -1.86321 D38 -0.00081 0.00001 0.00000 -0.05201 -0.05200 -0.05281 D39 2.69652 -0.00005 0.00000 0.01628 0.01654 2.71306 D40 -1.33015 -0.00003 0.00000 -0.04507 -0.04486 -1.37502 D41 1.80078 0.00000 0.00000 0.04065 0.04053 1.84131 D42 1.75279 0.00007 0.00000 0.04617 0.04596 1.79874 D43 -2.69682 0.00004 0.00000 0.02302 0.02279 -2.67404 D44 0.00050 -0.00003 0.00000 0.09130 0.09133 0.09183 D45 2.25701 0.00000 0.00000 0.02995 0.02993 2.28694 Item Value Threshold Converged? Maximum Force 0.001305 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.056333 0.001800 NO RMS Displacement 0.018932 0.001200 NO Predicted change in Energy=-2.650253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084334 0.031176 0.196205 2 6 0 -0.210601 -0.079154 1.545003 3 6 0 2.477932 0.016846 0.637444 4 6 0 1.412511 0.063377 -0.257782 5 1 0 1.604619 0.272677 -1.321613 6 1 0 3.496596 0.213780 0.274386 7 1 0 -1.237700 0.083644 1.898584 8 6 0 2.097203 1.716752 1.764874 9 1 0 2.914406 1.487039 2.467085 10 1 0 2.385586 2.379993 0.934596 11 6 0 0.797089 1.712327 2.214784 12 1 0 0.567140 1.433847 3.252658 13 1 0 0.023842 2.299011 1.699957 14 1 0 -0.717140 0.270470 -0.521650 15 1 0 2.423179 -0.593078 1.552680 16 1 0 0.427789 -0.665935 2.221928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385068 0.000000 3 C 2.433970 2.839205 0.000000 4 C 1.403993 2.429988 1.392378 0.000000 5 H 2.161796 3.411201 2.160100 1.101112 0.000000 6 H 3.418038 3.929832 1.099213 2.156208 2.475936 7 H 2.156066 1.098388 3.924393 3.416716 4.299323 8 C 3.058354 2.932504 2.075026 2.700665 3.443021 9 H 3.909698 3.615089 2.387375 3.421608 4.188609 10 H 3.370151 3.627697 2.383546 2.781250 3.184520 11 C 2.721938 2.161817 2.861448 3.035023 3.902666 12 H 3.397424 2.410423 3.535302 3.862128 4.832042 13 H 2.721765 2.394712 3.515646 3.280123 3.966708 14 H 1.102242 2.156356 3.408270 2.155905 2.455709 15 H 2.774872 2.683463 1.101209 2.174892 3.111452 16 H 2.169672 1.100037 2.679527 2.765960 3.850013 6 7 8 9 10 6 H 0.000000 7 H 5.006846 0.000000 8 C 2.537475 3.715710 0.000000 9 H 2.601550 4.419582 1.101676 0.000000 10 H 2.522440 4.396668 1.101097 1.850821 0.000000 11 C 3.646659 2.625445 1.375767 2.144165 2.146620 12 H 4.352054 2.629451 2.152818 2.475805 3.094405 13 H 4.294236 2.557107 2.154545 3.098895 2.483983 14 H 4.288642 2.482624 3.903902 4.858055 4.024630 15 H 1.853990 3.738935 2.342350 2.324721 3.036872 16 H 3.739571 1.854798 2.945003 3.298282 3.842898 11 12 13 14 15 11 C 0.000000 12 H 1.098913 0.000000 13 H 1.098707 1.858645 0.000000 14 H 3.443822 4.153098 3.098318 0.000000 15 H 2.897834 3.231598 3.760677 3.861368 0.000000 16 H 2.406775 2.343269 3.037521 3.116879 2.105892 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 1.391965 -0.392710 -0.291565 2 6 0 0.727552 -1.302018 0.514740 3 6 0 0.016986 1.446833 0.514488 4 6 0 1.053887 0.969945 -0.283090 5 1 0 1.521651 1.637227 -1.023615 6 1 0 -0.338239 2.478052 0.377842 7 1 0 0.872419 -2.380199 0.363095 8 6 0 -1.574362 0.350168 -0.240941 9 1 0 -2.260856 0.732190 0.531376 10 1 0 -1.579089 0.928202 -1.178101 11 6 0 -1.263569 -0.989777 -0.267177 12 1 0 -1.654876 -1.668150 0.503731 13 1 0 -0.936435 -1.471116 -1.199085 14 1 0 2.075426 -0.754633 -1.076950 15 1 0 -0.172949 1.020801 1.512027 16 1 0 0.358192 -1.017009 1.510945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3693286 3.8480307 2.4489946 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 124.8723796514 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= 10.166904 Diff= 0.583D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.730461 Diff=-0.644D+01 RMSDP= 0.808D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.153276 Diff=-0.577D+00 RMSDP= 0.449D-02. It= 4 PL= 0.200D-02 DiagD=F ESCF= 3.029882 Diff=-0.123D+00 RMSDP= 0.841D-03. It= 5 PL= 0.853D-03 DiagD=F ESCF= 3.055838 Diff= 0.260D-01 RMSDP= 0.424D-03. It= 6 PL= 0.374D-03 DiagD=F ESCF= 3.054676 Diff=-0.116D-02 RMSDP= 0.401D-03. It= 7 PL= 0.960D-04 DiagD=F ESCF= 3.053958 Diff=-0.718D-03 RMSDP= 0.434D-04. It= 8 PL= 0.540D-04 DiagD=F ESCF= 3.054253 Diff= 0.295D-03 RMSDP= 0.310D-04. It= 9 PL= 0.321D-04 DiagD=F ESCF= 3.054248 Diff=-0.494D-05 RMSDP= 0.563D-04. It= 10 PL= 0.354D-05 DiagD=F ESCF= 3.054237 Diff=-0.104D-04 RMSDP= 0.861D-05. It= 11 PL= 0.276D-05 DiagD=F ESCF= 3.054243 Diff= 0.516D-05 RMSDP= 0.649D-05. 3-point extrapolation. It= 12 PL= 0.201D-05 DiagD=F ESCF= 3.054242 Diff=-0.208D-06 RMSDP= 0.191D-04. It= 13 PL= 0.924D-05 DiagD=F ESCF= 3.054242 Diff=-0.698D-07 RMSDP= 0.729D-05. It= 14 PL= 0.237D-05 DiagD=F ESCF= 3.054242 Diff= 0.144D-06 RMSDP= 0.553D-05. It= 15 PL= 0.196D-05 DiagD=F ESCF= 3.054242 Diff=-0.151D-06 RMSDP= 0.173D-04. It= 16 PL= 0.434D-06 DiagD=F ESCF= 3.054241 Diff=-0.843D-06 RMSDP= 0.147D-06. It= 17 PL= 0.215D-06 DiagD=F ESCF= 3.054242 Diff= 0.640D-06 RMSDP= 0.113D-06. It= 18 PL= 0.142D-06 DiagD=F ESCF= 3.054242 Diff=-0.795D-10 RMSDP= 0.133D-06. It= 19 PL= 0.408D-07 DiagD=F ESCF= 3.054242 Diff=-0.645D-10 RMSDP= 0.161D-07. Energy= 0.112243529385 NIter= 20. Dipole moment= -0.204823 -0.041584 0.052028 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007655583 0.000480536 0.002398059 2 6 0.002815446 0.001561450 -0.005857875 3 6 -0.007816472 0.000062525 -0.005757898 4 6 -0.001191611 -0.002562306 0.008576030 5 1 -0.000413695 0.001269331 0.000738754 6 1 0.000068781 -0.000141340 0.000111255 7 1 0.000425928 0.000268582 0.000106753 8 6 0.008699411 0.003505329 -0.001692569 9 1 0.000301896 -0.001171635 -0.000251386 10 1 -0.000228832 -0.000533008 -0.000893897 11 6 -0.010749036 -0.004571052 0.001191924 12 1 -0.000096418 0.000077949 0.000451530 13 1 0.000345804 0.001687061 0.000595444 14 1 0.000295428 -0.000711626 0.000406506 15 1 -0.000206945 -0.000216071 -0.000274736 16 1 0.000094732 0.000994275 0.000152107 ------------------------------------------------------------------- Cartesian Forces: Max 0.010749036 RMS 0.003305686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008804967 RMS 0.001677744 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 10 11 12 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.09407 0.00026 0.00163 0.01012 0.01147 Eigenvalues --- 0.01268 0.01363 0.01954 0.02106 0.02543 Eigenvalues --- 0.02550 0.03026 0.03175 0.03795 0.04053 Eigenvalues --- 0.04869 0.05352 0.06133 0.06399 0.06846 Eigenvalues --- 0.07587 0.08458 0.08748 0.09262 0.09490 Eigenvalues --- 0.10437 0.15155 0.18696 0.30532 0.30996 Eigenvalues --- 0.31121 0.31751 0.32945 0.34051 0.35073 Eigenvalues --- 0.35949 0.39342 0.40358 0.42078 0.48419 Eigenvalues --- 0.56085 0.680131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15037 0.14752 0.00254 -0.01199 0.46499 R6 R7 R8 R9 R10 1 0.00186 -0.08305 -0.01817 0.50287 -0.00018 R11 R12 R13 R14 R15 1 0.00247 0.25375 0.18931 -0.00072 -0.00126 R16 R17 R18 R19 A1 1 -0.15175 -0.00144 -0.00141 0.15863 0.01947 A2 A3 A4 A5 A6 1 0.00737 -0.03447 0.03357 0.00751 0.06833 A7 A8 A9 A10 A11 1 -0.00239 0.05733 -0.03329 0.04504 -0.00395 A12 A13 A14 A15 A16 1 -0.08461 0.00293 -0.05343 0.04627 -0.07983 A17 A18 A19 A20 A21 1 -0.07161 0.00611 -0.07464 -0.05808 -0.01114 A22 A23 A24 A25 A26 1 -0.01752 0.04621 0.03852 -0.03364 -0.03866 A27 A28 A29 A30 A31 1 -0.04722 -0.03988 -0.03687 -0.04532 -0.03213 A32 A33 A34 A35 A36 1 0.03014 0.03648 -0.00344 -0.02594 -0.03912 A37 D1 D2 D3 D4 1 -0.07101 -0.13601 0.01205 0.15746 -0.08398 D5 D6 D7 D8 D9 1 0.06408 0.20949 0.03633 0.06406 -0.01070 D10 D11 D12 D13 D14 1 0.01703 -0.00410 -0.01339 0.00950 0.10640 D15 D16 D17 D18 D19 1 0.06980 -0.03220 -0.06881 -0.14267 -0.17928 D20 D21 D22 D23 D24 1 0.01366 -0.01272 -0.00183 -0.01093 -0.03732 D25 D26 D27 D28 D29 1 -0.02643 -0.00229 0.00033 -0.05889 0.06214 D30 D31 D32 D33 D34 1 -0.01171 -0.00936 -0.00674 -0.06596 0.05507 D35 D36 D37 D38 D39 1 -0.01879 0.06995 0.07256 0.01335 0.13437 D40 D41 D42 D43 D44 1 0.06052 -0.06840 -0.06578 -0.12500 -0.00397 D45 1 -0.07782 RFO step: Lambda0=2.059820745D-05 Lambda=-1.15384193D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01668465 RMS(Int)= 0.00029857 Iteration 2 RMS(Cart)= 0.00024807 RMS(Int)= 0.00016741 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61740 -0.00544 0.00000 -0.00675 -0.00670 2.61070 R2 2.65316 -0.00810 0.00000 -0.01253 -0.01242 2.64074 R3 2.08294 -0.00063 0.00000 -0.00069 -0.00069 2.08225 R4 2.07565 0.00097 0.00000 0.00095 0.00095 2.07660 R5 4.08524 -0.00112 0.00000 -0.06818 -0.06810 4.01714 R6 2.07877 -0.00069 0.00000 0.00122 0.00109 2.07986 R7 2.63121 -0.00880 0.00000 -0.01950 -0.01944 2.61178 R8 2.07721 0.00089 0.00000 -0.00049 -0.00050 2.07671 R9 3.92123 0.00065 0.00000 0.07300 0.07286 3.99409 R10 2.08098 -0.00010 0.00000 -0.00063 -0.00063 2.08036 R11 2.08080 -0.00054 0.00000 0.00129 0.00129 2.08209 R12 4.79513 -0.00091 0.00000 0.06112 0.06118 4.85631 R13 4.96137 -0.00163 0.00000 -0.07826 -0.07829 4.88309 R14 2.08187 0.00031 0.00000 -0.00247 -0.00247 2.07940 R15 2.08077 0.00029 0.00000 -0.00243 -0.00243 2.07834 R16 2.59982 0.00716 0.00000 0.01371 0.01360 2.61342 R17 2.07664 0.00043 0.00000 0.00209 0.00209 2.07873 R18 2.07626 0.00038 0.00000 0.00142 0.00142 2.07767 R19 4.54815 -0.00060 0.00000 -0.06435 -0.06432 4.48382 A1 2.11549 0.00129 0.00000 -0.00014 -0.00005 2.11544 A2 2.09056 -0.00084 0.00000 -0.00222 -0.00227 2.08829 A3 2.06269 -0.00032 0.00000 0.00330 0.00326 2.06595 A4 2.09531 0.00018 0.00000 -0.00067 -0.00060 2.09471 A5 1.70766 0.00063 0.00000 0.02235 0.02246 1.73013 A6 2.11550 0.00024 0.00000 0.00149 0.00140 2.11690 A7 2.00825 -0.00055 0.00000 -0.00514 -0.00520 2.00306 A8 2.08376 0.00039 0.00000 0.00967 0.00964 2.09340 A9 1.75337 0.00088 0.00000 -0.01603 -0.01608 1.73729 A10 2.11161 -0.00064 0.00000 0.00401 0.00378 2.11539 A11 2.00404 0.00006 0.00000 -0.00122 -0.00144 2.00260 A12 1.56384 0.00069 0.00000 -0.01018 -0.01013 1.55371 A13 2.11203 0.00150 0.00000 0.00292 0.00295 2.11498 A14 2.07352 -0.00098 0.00000 -0.00672 -0.00684 2.06668 A15 2.08752 -0.00048 0.00000 0.00081 0.00068 2.08820 A16 1.61021 0.00040 0.00000 -0.03101 -0.03082 1.57938 A17 1.60651 0.00080 0.00000 -0.01894 -0.01881 1.58769 A18 1.92670 -0.00222 0.00000 -0.00652 -0.00663 1.92008 A19 1.41194 0.00019 0.00000 -0.02631 -0.02625 1.38569 A20 1.33812 0.00048 0.00000 -0.00978 -0.00966 1.32846 A21 2.36221 -0.00183 0.00000 -0.01187 -0.01194 2.35028 A22 1.99539 -0.00020 0.00000 0.01578 0.01498 2.01037 A23 2.08504 0.00079 0.00000 0.00855 0.00797 2.09301 A24 2.08982 -0.00004 0.00000 0.00421 0.00381 2.09363 A25 1.91968 -0.00208 0.00000 -0.00207 -0.00214 1.91754 A26 1.55587 0.00054 0.00000 0.01417 0.01430 1.57017 A27 1.54006 0.00144 0.00000 0.04126 0.04142 1.58149 A28 2.33924 -0.00171 0.00000 0.00602 0.00609 2.34533 A29 1.36369 0.00048 0.00000 0.01151 0.01166 1.37534 A30 1.29675 0.00083 0.00000 0.03126 0.03129 1.32804 A31 0.75019 0.00012 0.00000 0.01127 0.01140 0.76159 A32 2.10298 0.00085 0.00000 -0.00717 -0.00750 2.09549 A33 2.10613 -0.00044 0.00000 -0.00987 -0.01034 2.09579 A34 1.72051 -0.00115 0.00000 -0.00152 -0.00157 1.71894 A35 2.01595 -0.00036 0.00000 -0.00172 -0.00249 2.01346 A36 1.28145 0.00018 0.00000 0.00447 0.00439 1.28584 A37 2.00540 0.00120 0.00000 0.04697 0.04710 2.05250 D1 2.94333 0.00105 0.00000 0.00730 0.00736 2.95068 D2 1.03786 0.00142 0.00000 0.00476 0.00482 1.04267 D3 -0.59385 0.00055 0.00000 -0.00657 -0.00657 -0.60042 D4 -0.01311 0.00022 0.00000 0.00093 0.00096 -0.01216 D5 -1.91858 0.00059 0.00000 -0.00161 -0.00158 -1.92017 D6 2.73290 -0.00028 0.00000 -0.01294 -0.01297 2.71993 D7 -0.02653 0.00020 0.00000 0.02426 0.02427 -0.00226 D8 -3.01513 -0.00001 0.00000 0.04664 0.04658 -2.96855 D9 2.93278 0.00096 0.00000 0.02997 0.03002 2.96280 D10 -0.05582 0.00074 0.00000 0.05235 0.05233 -0.00348 D11 -0.91650 0.00135 0.00000 0.00696 0.00690 -0.90960 D12 -3.05130 0.00063 0.00000 0.00921 0.00945 -3.04185 D13 1.21514 0.00106 0.00000 0.01281 0.01271 1.22785 D14 -2.96198 -0.00066 0.00000 0.01034 0.01042 -2.95156 D15 0.02541 -0.00049 0.00000 -0.01286 -0.01281 0.01259 D16 -1.04363 -0.00140 0.00000 0.00010 0.00010 -1.04354 D17 1.94375 -0.00122 0.00000 -0.02310 -0.02313 1.92062 D18 0.62997 -0.00018 0.00000 -0.02103 -0.02108 0.60889 D19 -2.66583 -0.00001 0.00000 -0.04423 -0.04431 -2.71014 D20 3.03683 -0.00029 0.00000 -0.00305 -0.00304 3.03379 D21 -1.24878 -0.00041 0.00000 0.00986 0.01000 -1.23878 D22 0.89580 -0.00071 0.00000 0.00384 0.00387 0.89967 D23 0.91653 0.00013 0.00000 -0.00331 -0.00337 0.91316 D24 2.91411 0.00000 0.00000 0.00961 0.00967 2.92378 D25 -1.22450 -0.00030 0.00000 0.00358 0.00354 -1.22096 D26 0.01140 0.00013 0.00000 -0.00539 -0.00542 0.00597 D27 -0.03117 -0.00049 0.00000 -0.00805 -0.00811 -0.03928 D28 1.77924 -0.00017 0.00000 0.00756 0.00745 1.78669 D29 -1.73808 -0.00008 0.00000 -0.05114 -0.05104 -1.78912 D30 0.45703 0.00027 0.00000 0.00328 0.00332 0.46035 D31 0.06879 0.00032 0.00000 -0.01123 -0.01120 0.05759 D32 0.02623 -0.00031 0.00000 -0.01390 -0.01389 0.01234 D33 1.83663 0.00002 0.00000 0.00171 0.00168 1.83831 D34 -1.68068 0.00011 0.00000 -0.05698 -0.05682 -1.73750 D35 0.51443 0.00045 0.00000 -0.00257 -0.00246 0.51197 D36 -1.82065 0.00071 0.00000 0.03379 0.03386 -1.78679 D37 -1.86321 0.00009 0.00000 0.03113 0.03117 -1.83204 D38 -0.05281 0.00041 0.00000 0.04674 0.04673 -0.00608 D39 2.71306 0.00051 0.00000 -0.01196 -0.01176 2.70130 D40 -1.37502 0.00085 0.00000 0.04245 0.04260 -1.33242 D41 1.84131 -0.00040 0.00000 -0.03169 -0.03179 1.80952 D42 1.79874 -0.00102 0.00000 -0.03435 -0.03447 1.76427 D43 -2.67404 -0.00070 0.00000 -0.01874 -0.01891 -2.69295 D44 0.09183 -0.00061 0.00000 -0.07744 -0.07741 0.01442 D45 2.28694 -0.00027 0.00000 -0.02302 -0.02305 2.26390 Item Value Threshold Converged? Maximum Force 0.008805 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.051848 0.001800 NO RMS Displacement 0.016670 0.001200 NO Predicted change in Energy=-6.046618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098432 0.029002 0.196406 2 6 0 -0.192996 -0.061603 1.543797 3 6 0 2.481448 -0.004817 0.624056 4 6 0 1.419494 0.055762 -0.258421 5 1 0 1.604388 0.294398 -1.318053 6 1 0 3.501830 0.196355 0.269039 7 1 0 -1.221579 0.098671 1.895775 8 6 0 2.083663 1.725926 1.770149 9 1 0 2.903197 1.470055 2.458411 10 1 0 2.365792 2.372297 0.926234 11 6 0 0.775350 1.706657 2.217964 12 1 0 0.553369 1.430367 3.259322 13 1 0 0.014197 2.326448 1.722676 14 1 0 -0.707180 0.250960 -0.521826 15 1 0 2.424049 -0.604992 1.545156 16 1 0 0.443333 -0.642713 2.228453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381522 0.000000 3 C 2.421320 2.828745 0.000000 4 C 1.397422 2.421133 1.382092 0.000000 5 H 2.152190 3.398163 2.151871 1.101795 0.000000 6 H 3.408284 3.917051 1.098948 2.152696 2.475632 7 H 2.152937 1.098890 3.916681 3.408470 4.284050 8 C 3.049158 2.903389 2.113583 2.710289 3.437436 9 H 3.880723 3.573361 2.391230 3.403348 4.163022 10 H 3.341348 3.585059 2.399033 2.768614 3.151861 11 C 2.712829 2.125779 2.894901 3.045137 3.896818 12 H 3.398860 2.392919 3.566773 3.874820 4.831917 13 H 2.759503 2.403688 3.567785 3.324999 3.987978 14 H 1.101877 2.151484 3.397913 2.151797 2.445243 15 H 2.762168 2.672863 1.100878 2.167629 3.111063 16 H 2.167804 1.100616 2.671126 2.761394 3.847587 6 7 8 9 10 6 H 0.000000 7 H 4.996639 0.000000 8 C 2.569848 3.686240 0.000000 9 H 2.602696 4.383039 1.100369 0.000000 10 H 2.541104 4.356446 1.099811 1.857528 0.000000 11 C 3.676005 2.584018 1.382965 2.154421 2.154333 12 H 4.376986 2.604441 2.155642 2.482887 3.100873 13 H 4.337504 2.553448 2.155358 3.101779 2.483228 14 H 4.283015 2.476408 3.900959 4.837647 4.005011 15 H 1.852632 3.729434 2.366361 2.317205 3.041498 16 H 3.727967 1.852635 2.917391 3.250784 3.805510 11 12 13 14 15 11 C 0.000000 12 H 1.100018 0.000000 13 H 1.099456 1.858749 0.000000 14 H 3.438516 4.156569 3.140991 0.000000 15 H 2.917979 3.252767 3.798979 3.848333 0.000000 16 H 2.372737 2.317856 3.042348 3.112293 2.095603 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 1.278588 -0.657095 -0.286705 2 6 0 0.434048 -1.402643 0.512991 3 6 0 0.333419 1.424311 0.511540 4 6 0 1.230065 0.739484 -0.286720 5 1 0 1.801365 1.283886 -1.055612 6 1 0 0.185364 2.503846 0.368815 7 1 0 0.359734 -2.489749 0.370735 8 6 0 -1.478305 0.644994 -0.248429 9 1 0 -2.044297 1.171506 0.534673 10 1 0 -1.346750 1.203653 -1.186606 11 6 0 -1.432879 -0.737207 -0.255588 12 1 0 -1.957045 -1.309823 0.523770 13 1 0 -1.251891 -1.277746 -1.195729 14 1 0 1.883868 -1.159963 -1.058000 15 1 0 0.054889 1.048873 1.508233 16 1 0 0.125144 -1.045552 1.507185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763412 3.8574194 2.4536444 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 124.9967366390 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= 9.781868 Diff= 0.545D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 3.638716 Diff=-0.614D+01 RMSDP= 0.755D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.119978 Diff=-0.519D+00 RMSDP= 0.405D-02. It= 4 PL= 0.151D-02 DiagD=F ESCF= 3.017309 Diff=-0.103D+00 RMSDP= 0.751D-03. It= 5 PL= 0.673D-03 DiagD=F ESCF= 3.039066 Diff= 0.218D-01 RMSDP= 0.387D-03. It= 6 PL= 0.307D-03 DiagD=F ESCF= 3.038113 Diff=-0.953D-03 RMSDP= 0.384D-03. It= 7 PL= 0.884D-04 DiagD=F ESCF= 3.037475 Diff=-0.638D-03 RMSDP= 0.600D-04. It= 8 PL= 0.494D-04 DiagD=F ESCF= 3.037722 Diff= 0.247D-03 RMSDP= 0.446D-04. 3-point extrapolation. It= 9 PL= 0.298D-04 DiagD=F ESCF= 3.037712 Diff=-0.995D-05 RMSDP= 0.844D-04. It= 10 PL= 0.989D-04 DiagD=F ESCF= 3.037702 Diff=-0.986D-05 RMSDP= 0.568D-04. It= 11 PL= 0.374D-04 DiagD=F ESCF= 3.037720 Diff= 0.178D-04 RMSDP= 0.424D-04. It= 12 PL= 0.236D-04 DiagD=F ESCF= 3.037711 Diff=-0.892D-05 RMSDP= 0.889D-04. It= 13 PL= 0.516D-05 DiagD=F ESCF= 3.037686 Diff=-0.248D-04 RMSDP= 0.103D-04. It= 14 PL= 0.364D-05 DiagD=F ESCF= 3.037700 Diff= 0.138D-04 RMSDP= 0.773D-05. 3-point extrapolation. It= 15 PL= 0.249D-05 DiagD=F ESCF= 3.037700 Diff=-0.296D-06 RMSDP= 0.219D-04. It= 16 PL= 0.105D-04 DiagD=F ESCF= 3.037700 Diff=-0.107D-06 RMSDP= 0.875D-05. It= 17 PL= 0.278D-05 DiagD=F ESCF= 3.037700 Diff= 0.219D-06 RMSDP= 0.662D-05. It= 18 PL= 0.202D-05 DiagD=F ESCF= 3.037700 Diff=-0.217D-06 RMSDP= 0.203D-04. It= 19 PL= 0.447D-06 DiagD=F ESCF= 3.037699 Diff=-0.116D-05 RMSDP= 0.166D-06. It= 20 PL= 0.236D-06 DiagD=F ESCF= 3.037700 Diff= 0.872D-06 RMSDP= 0.116D-06. It= 21 PL= 0.139D-06 DiagD=F ESCF= 3.037700 Diff=-0.782D-10 RMSDP= 0.154D-06. It= 22 PL= 0.244D-07 DiagD=F ESCF= 3.037700 Diff=-0.831D-10 RMSDP= 0.225D-07. Energy= 0.111635590796 NIter= 23. Dipole moment= -0.213758 -0.006528 0.050038 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058916 -0.000033919 0.000013893 2 6 -0.000017295 0.000125091 0.000004615 3 6 0.000091240 -0.000221111 -0.000078467 4 6 0.000075946 -0.000112815 -0.000074153 5 1 -0.000012211 0.000125285 0.000025071 6 1 0.000044031 -0.000055351 0.000008906 7 1 0.000093220 0.000045070 0.000012607 8 6 -0.000178934 0.000628345 0.000303176 9 1 -0.000012477 -0.000153233 -0.000061066 10 1 -0.000045381 -0.000098454 -0.000081113 11 6 -0.000044289 -0.000554429 -0.000241105 12 1 0.000006118 0.000056163 0.000008665 13 1 0.000058789 0.000151462 0.000113193 14 1 -0.000016784 -0.000025495 0.000008210 15 1 -0.000004185 0.000057464 0.000018810 16 1 0.000021128 0.000065928 0.000018759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628345 RMS 0.000153080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140446 RMS 0.000038156 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.09364 0.00039 0.00474 0.01063 0.01231 Eigenvalues --- 0.01266 0.01376 0.01966 0.02094 0.02515 Eigenvalues --- 0.02551 0.03035 0.03185 0.03810 0.04049 Eigenvalues --- 0.04865 0.05344 0.06105 0.06384 0.06839 Eigenvalues --- 0.07613 0.08489 0.08762 0.09262 0.09476 Eigenvalues --- 0.10459 0.15164 0.18698 0.30553 0.30996 Eigenvalues --- 0.31122 0.31788 0.32985 0.34054 0.35113 Eigenvalues --- 0.35952 0.39426 0.40384 0.42605 0.49196 Eigenvalues --- 0.56257 0.683271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15113 0.14459 0.00257 -0.01159 0.46667 R6 R7 R8 R9 R10 1 0.00239 -0.08640 -0.01816 0.49973 0.00008 R11 R12 R13 R14 R15 1 0.00273 0.25304 0.19177 -0.00054 -0.00112 R16 R17 R18 R19 A1 1 -0.14961 -0.00148 -0.00155 0.14800 0.02034 A2 A3 A4 A5 A6 1 0.00705 -0.03445 0.03455 0.00837 0.07016 A7 A8 A9 A10 A11 1 -0.00103 0.05550 -0.03180 0.04222 -0.00729 A12 A13 A14 A15 A16 1 -0.08500 0.00409 -0.05492 0.04568 -0.07594 A17 A18 A19 A20 A21 1 -0.07260 0.00595 -0.07165 -0.05882 -0.01096 A22 A23 A24 A25 A26 1 -0.02208 0.04352 0.03650 -0.03345 -0.04237 A27 A28 A29 A30 A31 1 -0.04926 -0.04121 -0.03810 -0.04736 -0.03216 A32 A33 A34 A35 A36 1 0.03164 0.03891 -0.00299 -0.02093 -0.04299 A37 D1 D2 D3 D4 1 -0.07302 -0.13607 0.00918 0.15956 -0.08625 D5 D6 D7 D8 D9 1 0.05900 0.20937 0.03794 0.06705 -0.00721 D10 D11 D12 D13 D14 1 0.02190 -0.00141 -0.01016 0.01148 0.10642 D15 D16 D17 D18 D19 1 0.06695 -0.03169 -0.07115 -0.14334 -0.18280 D20 D21 D22 D23 D24 1 0.01302 -0.01205 -0.00277 -0.01143 -0.03651 D25 D26 D27 D28 D29 1 -0.02723 -0.00210 -0.00126 -0.06210 0.06305 D30 D31 D32 D33 D34 1 -0.01105 -0.00896 -0.00813 -0.06896 0.05618 D35 D36 D37 D38 D39 1 -0.01791 0.06758 0.06842 0.00758 0.13273 D40 D41 D42 D43 D44 1 0.05863 -0.07104 -0.07021 -0.13105 -0.00590 D45 1 -0.07999 RFO step: Lambda0=1.479070548D-07 Lambda=-3.94176407D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01682239 RMS(Int)= 0.00025632 Iteration 2 RMS(Cart)= 0.00027884 RMS(Int)= 0.00013136 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 0.00000 0.00000 0.00447 0.00458 2.61528 R2 2.64074 0.00008 0.00000 0.00380 0.00398 2.64472 R3 2.08225 0.00000 0.00000 -0.00026 -0.00026 2.08198 R4 2.07660 -0.00003 0.00000 -0.00025 -0.00017 2.07643 R5 4.01714 -0.00004 0.00000 -0.02999 -0.03010 3.98704 R6 2.07986 0.00001 0.00000 0.00052 0.00052 2.08038 R7 2.61178 0.00003 0.00000 0.00332 0.00340 2.61518 R8 2.07671 -0.00003 0.00000 -0.00106 -0.00095 2.07576 R9 3.99409 0.00014 0.00000 0.02049 0.02033 4.01442 R10 2.08036 -0.00002 0.00000 -0.00072 -0.00072 2.07964 R11 2.08209 0.00000 0.00000 -0.00024 -0.00024 2.08185 R12 4.85631 0.00009 0.00000 0.02094 0.02096 4.87727 R13 4.88309 -0.00008 0.00000 -0.03601 -0.03600 4.84709 R14 2.07940 -0.00001 0.00000 -0.00066 -0.00066 2.07873 R15 2.07834 -0.00001 0.00000 -0.00108 -0.00108 2.07727 R16 2.61342 -0.00014 0.00000 -0.00329 -0.00347 2.60995 R17 2.07873 -0.00001 0.00000 0.00079 0.00079 2.07952 R18 2.07767 -0.00001 0.00000 0.00108 0.00108 2.07875 R19 4.48382 -0.00007 0.00000 -0.01538 -0.01536 4.46846 A1 2.11544 -0.00001 0.00000 -0.00202 -0.00210 2.11334 A2 2.08829 -0.00002 0.00000 -0.00053 -0.00051 2.08778 A3 2.06595 0.00003 0.00000 0.00137 0.00140 2.06734 A4 2.09471 0.00001 0.00000 -0.00136 -0.00116 2.09355 A5 1.73013 0.00003 0.00000 0.01046 0.01029 1.74042 A6 2.11690 0.00000 0.00000 -0.00280 -0.00289 2.11401 A7 2.00306 -0.00001 0.00000 -0.00041 -0.00057 2.00249 A8 2.09340 0.00002 0.00000 0.00406 0.00426 2.09766 A9 1.73729 -0.00002 0.00000 -0.01308 -0.01326 1.72404 A10 2.11539 0.00002 0.00000 0.00001 -0.00011 2.11528 A11 2.00260 -0.00001 0.00000 0.00128 0.00115 2.00374 A12 1.55371 -0.00002 0.00000 -0.00169 -0.00168 1.55203 A13 2.11498 -0.00002 0.00000 -0.00295 -0.00305 2.11194 A14 2.06668 -0.00001 0.00000 0.00099 0.00103 2.06771 A15 2.08820 0.00002 0.00000 0.00158 0.00163 2.08983 A16 1.57938 -0.00005 0.00000 -0.02193 -0.02188 1.55751 A17 1.58769 -0.00003 0.00000 0.00531 0.00546 1.59315 A18 1.92008 0.00001 0.00000 -0.00640 -0.00664 1.91343 A19 1.38569 -0.00005 0.00000 -0.03108 -0.03104 1.35465 A20 1.32846 -0.00001 0.00000 0.01837 0.01860 1.34706 A21 2.35028 0.00000 0.00000 -0.00692 -0.00755 2.34273 A22 2.01037 0.00002 0.00000 0.00433 0.00421 2.01459 A23 2.09301 0.00001 0.00000 0.00390 0.00373 2.09674 A24 2.09363 0.00000 0.00000 0.00200 0.00201 2.09563 A25 1.91754 0.00002 0.00000 0.00745 0.00719 1.92473 A26 1.57017 0.00001 0.00000 0.01622 0.01625 1.58643 A27 1.58149 0.00004 0.00000 0.00320 0.00338 1.58486 A28 2.34533 0.00003 0.00000 0.00995 0.00947 2.35480 A29 1.37534 0.00000 0.00000 0.02292 0.02297 1.39831 A30 1.32804 0.00003 0.00000 -0.00946 -0.00926 1.31878 A31 0.76159 0.00001 0.00000 0.00482 0.00480 0.76639 A32 2.09549 -0.00001 0.00000 -0.00363 -0.00376 2.09172 A33 2.09579 -0.00001 0.00000 -0.00293 -0.00298 2.09280 A34 1.71894 0.00002 0.00000 0.01798 0.01787 1.73682 A35 2.01346 -0.00001 0.00000 -0.00486 -0.00505 2.00841 A36 1.28584 0.00000 0.00000 0.00428 0.00439 1.29023 A37 2.05250 0.00005 0.00000 0.00194 0.00186 2.05436 D1 2.95068 -0.00001 0.00000 -0.00436 -0.00442 2.94626 D2 1.04267 -0.00002 0.00000 -0.00461 -0.00466 1.03801 D3 -0.60042 -0.00001 0.00000 -0.01752 -0.01750 -0.61792 D4 -0.01216 0.00001 0.00000 0.00327 0.00324 -0.00892 D5 -1.92017 0.00000 0.00000 0.00302 0.00300 -1.91717 D6 2.71993 0.00001 0.00000 -0.00990 -0.00984 2.71009 D7 -0.00226 0.00003 0.00000 0.00813 0.00816 0.00590 D8 -2.96855 0.00008 0.00000 0.01044 0.01050 -2.95805 D9 2.96280 0.00001 0.00000 0.00041 0.00041 2.96321 D10 -0.00348 0.00006 0.00000 0.00272 0.00274 -0.00074 D11 -0.90960 0.00000 0.00000 0.03059 0.03064 -0.87896 D12 -3.04185 0.00000 0.00000 0.02593 0.02592 -3.01594 D13 1.22785 0.00001 0.00000 0.03059 0.03064 1.25850 D14 -2.95156 0.00005 0.00000 -0.00332 -0.00323 -2.95480 D15 0.01259 0.00000 0.00000 -0.00572 -0.00566 0.00693 D16 -1.04354 0.00002 0.00000 -0.00839 -0.00830 -1.05184 D17 1.92062 -0.00003 0.00000 -0.01079 -0.01073 1.90989 D18 0.60889 -0.00002 0.00000 -0.01852 -0.01854 0.59035 D19 -2.71014 -0.00007 0.00000 -0.02092 -0.02097 -2.73111 D20 3.03379 0.00000 0.00000 0.03086 0.03090 3.06469 D21 -1.23878 0.00002 0.00000 0.03478 0.03470 -1.20408 D22 0.89967 0.00001 0.00000 0.03771 0.03761 0.93727 D23 0.91316 -0.00001 0.00000 0.03225 0.03234 0.94550 D24 2.92378 0.00001 0.00000 0.03617 0.03614 2.95992 D25 -1.22096 0.00000 0.00000 0.03910 0.03905 -1.18191 D26 0.00597 -0.00001 0.00000 -0.03927 -0.03925 -0.03328 D27 -0.03928 0.00000 0.00000 -0.05755 -0.05777 -0.09704 D28 1.78669 0.00002 0.00000 -0.01571 -0.01584 1.77085 D29 -1.78912 -0.00007 0.00000 -0.04687 -0.04687 -1.83599 D30 0.46035 0.00000 0.00000 -0.03068 -0.03073 0.42962 D31 0.05759 -0.00002 0.00000 -0.06223 -0.06203 -0.00443 D32 0.01234 -0.00002 0.00000 -0.08051 -0.08054 -0.06820 D33 1.83831 0.00000 0.00000 -0.03866 -0.03861 1.79970 D34 -1.73750 -0.00008 0.00000 -0.06982 -0.06964 -1.80714 D35 0.51197 -0.00001 0.00000 -0.05363 -0.05350 0.45846 D36 -1.78679 0.00005 0.00000 -0.00933 -0.00921 -1.79600 D37 -1.83204 0.00005 0.00000 -0.02761 -0.02772 -1.85976 D38 -0.00608 0.00007 0.00000 0.01423 0.01421 0.00813 D39 2.70130 -0.00001 0.00000 -0.01692 -0.01682 2.68448 D40 -1.33242 0.00006 0.00000 -0.00074 -0.00069 -1.33310 D41 1.80952 -0.00004 0.00000 -0.03589 -0.03587 1.77366 D42 1.76427 -0.00003 0.00000 -0.05417 -0.05438 1.70989 D43 -2.69295 -0.00001 0.00000 -0.01233 -0.01245 -2.70540 D44 0.01442 -0.00010 0.00000 -0.04349 -0.04348 -0.02906 D45 2.26390 -0.00002 0.00000 -0.02730 -0.02734 2.23655 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.066029 0.001800 NO RMS Displacement 0.016853 0.001200 NO Predicted change in Energy=-2.019894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102858 0.031558 0.190943 2 6 0 -0.191457 -0.052635 1.540609 3 6 0 2.484786 -0.015792 0.630664 4 6 0 1.427650 0.053284 -0.259757 5 1 0 1.618757 0.296555 -1.317098 6 1 0 3.510005 0.177427 0.286901 7 1 0 -1.219733 0.115724 1.889409 8 6 0 2.073487 1.736570 1.758883 9 1 0 2.909126 1.484056 2.428200 10 1 0 2.330851 2.377389 0.903636 11 6 0 0.774218 1.693815 2.225340 12 1 0 0.576689 1.413817 3.271064 13 1 0 0.002472 2.322703 1.757398 14 1 0 -0.700037 0.259290 -0.528308 15 1 0 2.411852 -0.604616 1.557519 16 1 0 0.435261 -0.646374 2.223734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383947 0.000000 3 C 2.422638 2.826948 0.000000 4 C 1.399527 2.423643 1.383892 0.000000 5 H 2.154614 3.400780 2.154377 1.101668 0.000000 6 H 3.411618 3.914785 1.098445 2.156490 2.482705 7 H 2.154325 1.098798 3.914741 3.410492 4.286189 8 C 3.041197 2.894628 2.124340 2.706560 3.426671 9 H 3.871719 3.572513 2.379232 3.386295 4.135513 10 H 3.312825 3.559887 2.413613 2.751495 3.125477 11 C 2.711566 2.109851 2.896859 3.048610 3.900570 12 H 3.409149 2.394786 3.557573 3.878386 4.835846 13 H 2.777265 2.393080 3.591653 3.354148 4.021216 14 H 1.101737 2.153223 3.400291 2.154440 2.449569 15 H 2.757480 2.661238 1.100498 2.168866 3.115210 16 H 2.168483 1.100891 2.671340 2.764432 3.850619 6 7 8 9 10 6 H 0.000000 7 H 4.994223 0.000000 8 C 2.580938 3.672802 0.000000 9 H 2.579437 4.382933 1.100019 0.000000 10 H 2.571108 4.323601 1.099242 1.859231 0.000000 11 C 3.679879 2.564968 1.381127 2.154758 2.153435 12 H 4.363282 2.611733 2.152037 2.481051 3.100044 13 H 4.366619 2.526255 2.152361 3.098700 2.480575 14 H 4.289024 2.477105 3.886648 4.823593 3.965236 15 H 1.852567 3.717183 2.374066 2.316877 3.053929 16 H 3.726127 1.852450 2.928872 3.271168 3.805136 11 12 13 14 15 11 C 0.000000 12 H 1.100434 0.000000 13 H 1.100028 1.856605 0.000000 14 H 3.437130 4.171113 3.158424 0.000000 15 H 2.900106 3.221510 3.796612 3.844588 0.000000 16 H 2.364609 2.315445 3.036477 3.111730 2.086264 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 -1.232072 0.737484 -0.289555 2 6 0 -0.334351 1.425509 0.507957 3 6 0 -0.429415 -1.399811 0.520933 4 6 0 -1.277140 -0.661313 -0.286001 5 1 0 -1.877637 -1.169383 -1.057325 6 1 0 -0.349983 -2.487446 0.389328 7 1 0 -0.184074 2.503937 0.360415 8 6 0 1.428327 -0.735827 -0.266938 9 1 0 1.948504 -1.322474 0.504621 10 1 0 1.242537 -1.261516 -1.214285 11 6 0 1.477422 0.644150 -0.239323 12 1 0 2.044835 1.156246 0.552355 13 1 0 1.357646 1.216015 -1.171356 14 1 0 -1.798334 1.278892 -1.064184 15 1 0 -0.118417 -1.030458 1.509848 16 1 0 -0.061704 1.055034 1.508144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3750555 3.8619463 2.4581397 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 125.0198257685 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= 100.773311 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.446D-01 DiagD=T ESCF= 19.965957 Diff=-0.808D+02 RMSDP= 0.456D-01. It= 3 PL= 0.251D-01 DiagD=F ESCF= 6.006170 Diff=-0.140D+02 RMSDP= 0.424D-01. It= 4 PL= 0.628D-02 DiagD=F ESCF= -0.976099 Diff=-0.698D+01 RMSDP= 0.720D-02. It= 5 PL= 0.513D-02 DiagD=F ESCF= 3.116271 Diff= 0.409D+01 RMSDP= 0.338D-02. It= 6 PL= 0.178D-02 DiagD=F ESCF= 3.051568 Diff=-0.647D-01 RMSDP= 0.174D-02. It= 7 PL= 0.517D-03 DiagD=F ESCF= 3.038225 Diff=-0.133D-01 RMSDP= 0.544D-03. It= 8 PL= 0.191D-03 DiagD=F ESCF= 3.040552 Diff= 0.233D-02 RMSDP= 0.367D-03. It= 9 PL= 0.128D-03 DiagD=F ESCF= 3.039925 Diff=-0.627D-03 RMSDP= 0.657D-03. It= 10 PL= 0.697D-04 DiagD=F ESCF= 3.038559 Diff=-0.137D-02 RMSDP= 0.129D-03. It= 11 PL= 0.287D-04 DiagD=F ESCF= 3.039218 Diff= 0.659D-03 RMSDP= 0.705D-04. It= 12 PL= 0.194D-04 DiagD=F ESCF= 3.039194 Diff=-0.239D-04 RMSDP= 0.114D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.039150 Diff=-0.433D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.597D-05 DiagD=F ESCF= 3.039168 Diff= 0.174D-04 RMSDP= 0.161D-04. It= 15 PL= 0.678D-05 DiagD=F ESCF= 3.039168 Diff= 0.495D-06 RMSDP= 0.616D-04. It= 16 PL= 0.295D-05 DiagD=F ESCF= 3.039156 Diff=-0.128D-04 RMSDP= 0.342D-05. It= 17 PL= 0.587D-05 DiagD=F ESCF= 3.039165 Diff= 0.990D-05 RMSDP= 0.561D-05. It= 18 PL= 0.209D-05 DiagD=F ESCF= 3.039165 Diff=-0.137D-06 RMSDP= 0.677D-05. It= 19 PL= 0.951D-06 DiagD=F ESCF= 3.039165 Diff=-0.160D-06 RMSDP= 0.230D-05. It= 20 PL= 0.606D-06 DiagD=F ESCF= 3.039165 Diff= 0.337D-07 RMSDP= 0.148D-05. 3-point extrapolation. It= 21 PL= 0.417D-06 DiagD=F ESCF= 3.039165 Diff=-0.103D-07 RMSDP= 0.321D-05. It= 22 PL= 0.163D-05 DiagD=F ESCF= 3.039165 Diff=-0.831D-08 RMSDP= 0.160D-05. It= 23 PL= 0.588D-06 DiagD=F ESCF= 3.039165 Diff= 0.160D-07 RMSDP= 0.141D-05. It= 24 PL= 0.374D-06 DiagD=F ESCF= 3.039165 Diff=-0.909D-08 RMSDP= 0.317D-05. It= 25 PL= 0.280D-06 DiagD=F ESCF= 3.039165 Diff=-0.296D-07 RMSDP= 0.373D-06. It= 26 PL= 0.166D-06 DiagD=F ESCF= 3.039165 Diff= 0.186D-07 RMSDP= 0.153D-06. It= 27 PL= 0.620D-07 DiagD=F ESCF= 3.039165 Diff=-0.129D-09 RMSDP= 0.169D-06. It= 28 PL= 0.327D-07 DiagD=F ESCF= 3.039165 Diff=-0.106D-09 RMSDP= 0.614D-07. Energy= 0.111689449521 NIter= 29. Dipole moment= 0.216935 -0.010002 0.049075 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002252601 0.000654497 0.000603848 2 6 0.000711231 -0.000017690 -0.001473493 3 6 -0.002304634 0.001083244 -0.001509327 4 6 -0.000831931 -0.000559163 0.002558859 5 1 -0.000018565 -0.000249169 0.000132481 6 1 -0.000047212 0.000008192 -0.000258694 7 1 -0.000142332 -0.000136158 -0.000063677 8 6 0.002551925 -0.001628422 -0.001121253 9 1 0.000134081 0.000565972 0.000324757 10 1 0.000208381 0.000105767 -0.000022851 11 6 -0.002529590 0.000994711 0.001070151 12 1 -0.000150719 -0.000362075 -0.000019053 13 1 -0.000081808 -0.000067686 -0.000144764 14 1 0.000156883 -0.000159138 0.000005616 15 1 0.000147508 -0.000213517 -0.000093794 16 1 -0.000055821 -0.000019363 0.000011197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002558859 RMS 0.000966327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002473064 RMS 0.000489354 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.09625 0.00070 0.00713 0.01072 0.01259 Eigenvalues --- 0.01305 0.01364 0.02075 0.02108 0.02508 Eigenvalues --- 0.02568 0.03033 0.03195 0.03824 0.04045 Eigenvalues --- 0.04871 0.05331 0.06088 0.06367 0.06795 Eigenvalues --- 0.07624 0.08487 0.08794 0.09376 0.09463 Eigenvalues --- 0.10454 0.15163 0.18845 0.30618 0.30997 Eigenvalues --- 0.31126 0.31830 0.33039 0.34062 0.35195 Eigenvalues --- 0.35970 0.39483 0.40408 0.43419 0.50422 Eigenvalues --- 0.56503 0.688281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14699 0.14935 0.00232 -0.01254 0.47318 R6 R7 R8 R9 R10 1 0.00213 -0.08168 -0.01868 0.49251 0.00006 R11 R12 R13 R14 R15 1 0.00276 0.24418 0.19978 -0.00031 -0.00103 R16 R17 R18 R19 A1 1 -0.15588 -0.00088 -0.00158 0.14910 0.01861 A2 A3 A4 A5 A6 1 0.00616 -0.03122 0.03474 0.00501 0.06788 A7 A8 A9 A10 A11 1 0.00596 0.05362 -0.02883 0.04378 -0.01134 A12 A13 A14 A15 A16 1 -0.08338 0.00246 -0.05598 0.04799 -0.07010 A17 A18 A19 A20 A21 1 -0.07484 0.00791 -0.06525 -0.06263 -0.00812 A22 A23 A24 A25 A26 1 -0.02301 0.03800 0.03747 -0.03324 -0.04848 A27 A28 A29 A30 A31 1 -0.05061 -0.04246 -0.04275 -0.04722 -0.03183 A32 A33 A34 A35 A36 1 0.03125 0.04288 -0.00713 -0.01778 -0.04596 A37 D1 D2 D3 D4 1 -0.07407 -0.13441 0.01038 0.16554 -0.09068 D5 D6 D7 D8 D9 1 0.05411 0.20927 0.03566 0.06642 -0.00375 D10 D11 D12 D13 D14 1 0.02701 -0.00664 -0.01076 0.00935 0.10950 D15 D16 D17 D18 D19 1 0.06784 -0.02973 -0.07139 -0.13774 -0.17940 D20 D21 D22 D23 D24 1 0.00956 -0.01444 -0.00429 -0.01863 -0.04263 D25 D26 D27 D28 D29 1 -0.03248 0.00486 0.00930 -0.06278 0.06925 D30 D31 D32 D33 D34 1 -0.00703 0.00006 0.00450 -0.06757 0.06446 D35 D36 D37 D38 D39 1 -0.01182 0.06920 0.07364 0.00157 0.13360 D40 D41 D42 D43 D44 1 0.05732 -0.06520 -0.06076 -0.13283 -0.00080 D45 1 -0.07708 RFO step: Lambda0=6.543704586D-06 Lambda=-1.25160816D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01222132 RMS(Int)= 0.00013372 Iteration 2 RMS(Cart)= 0.00014437 RMS(Int)= 0.00006858 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61528 -0.00137 0.00000 -0.00414 -0.00408 2.61120 R2 2.64472 -0.00247 0.00000 -0.00413 -0.00404 2.64069 R3 2.08198 -0.00015 0.00000 0.00015 0.00015 2.08214 R4 2.07643 0.00026 0.00000 0.00008 0.00012 2.07655 R5 3.98704 -0.00016 0.00000 0.01838 0.01832 4.00536 R6 2.08038 -0.00017 0.00000 -0.00027 -0.00027 2.08011 R7 2.61518 -0.00235 0.00000 -0.00408 -0.00405 2.61113 R8 2.07576 0.00029 0.00000 0.00073 0.00078 2.07654 R9 4.01442 -0.00030 0.00000 -0.00967 -0.00976 4.00466 R10 2.07964 0.00003 0.00000 0.00053 0.00053 2.08016 R11 2.08185 -0.00019 0.00000 0.00027 0.00027 2.08212 R12 4.87727 -0.00026 0.00000 -0.00890 -0.00889 4.86838 R13 4.84709 -0.00014 0.00000 0.02190 0.02191 4.86899 R14 2.07873 0.00017 0.00000 0.00035 0.00035 2.07909 R15 2.07727 0.00013 0.00000 0.00070 0.00070 2.07796 R16 2.60995 0.00230 0.00000 0.00367 0.00357 2.61352 R17 2.07952 0.00010 0.00000 -0.00048 -0.00048 2.07904 R18 2.07875 0.00008 0.00000 -0.00076 -0.00076 2.07799 R19 4.46846 0.00009 0.00000 0.00750 0.00751 4.47597 A1 2.11334 0.00040 0.00000 0.00168 0.00164 2.11497 A2 2.08778 -0.00008 0.00000 0.00054 0.00054 2.08832 A3 2.06734 -0.00026 0.00000 -0.00103 -0.00102 2.06632 A4 2.09355 0.00001 0.00000 0.00060 0.00069 2.09424 A5 1.74042 0.00009 0.00000 -0.00590 -0.00600 1.73441 A6 2.11401 0.00005 0.00000 0.00214 0.00211 2.11612 A7 2.00249 -0.00013 0.00000 0.00039 0.00032 2.00280 A8 2.09766 0.00001 0.00000 -0.00321 -0.00311 2.09454 A9 1.72404 0.00030 0.00000 0.00949 0.00938 1.73342 A10 2.11528 -0.00018 0.00000 0.00079 0.00074 2.11603 A11 2.00374 0.00003 0.00000 -0.00097 -0.00103 2.00272 A12 1.55203 0.00014 0.00000 -0.00065 -0.00065 1.55139 A13 2.11194 0.00054 0.00000 0.00296 0.00291 2.11485 A14 2.06771 -0.00023 0.00000 -0.00132 -0.00130 2.06641 A15 2.08983 -0.00028 0.00000 -0.00150 -0.00147 2.08835 A16 1.55751 0.00036 0.00000 0.01557 0.01559 1.57309 A17 1.59315 0.00024 0.00000 -0.00629 -0.00622 1.58693 A18 1.91343 -0.00055 0.00000 0.00511 0.00498 1.91841 A19 1.35465 0.00030 0.00000 0.02278 0.02279 1.37744 A20 1.34706 0.00010 0.00000 -0.01547 -0.01535 1.33171 A21 2.34273 -0.00046 0.00000 0.00536 0.00501 2.34773 A22 2.01459 -0.00016 0.00000 -0.00262 -0.00266 2.01193 A23 2.09674 0.00018 0.00000 -0.00224 -0.00233 2.09441 A24 2.09563 -0.00003 0.00000 -0.00117 -0.00116 2.09448 A25 1.92473 -0.00062 0.00000 -0.00569 -0.00582 1.91891 A26 1.58643 0.00002 0.00000 -0.01180 -0.01178 1.57465 A27 1.58486 0.00026 0.00000 0.00003 0.00012 1.58498 A28 2.35480 -0.00056 0.00000 -0.00672 -0.00697 2.34782 A29 1.39831 0.00005 0.00000 -0.01674 -0.01672 1.38159 A30 1.31878 0.00011 0.00000 0.00862 0.00872 1.32749 A31 0.76639 -0.00001 0.00000 -0.00280 -0.00281 0.76359 A32 2.09172 0.00034 0.00000 0.00260 0.00253 2.09425 A33 2.09280 -0.00008 0.00000 0.00173 0.00172 2.09452 A34 1.73682 -0.00033 0.00000 -0.01360 -0.01366 1.72316 A35 2.00841 -0.00010 0.00000 0.00367 0.00359 2.01199 A36 1.29023 -0.00005 0.00000 -0.00373 -0.00367 1.28656 A37 2.05436 0.00016 0.00000 0.00165 0.00161 2.05598 D1 2.94626 0.00040 0.00000 0.00501 0.00497 2.95124 D2 1.03801 0.00045 0.00000 0.00499 0.00496 1.04297 D3 -0.61792 0.00018 0.00000 0.01371 0.01372 -0.60419 D4 -0.00892 0.00003 0.00000 -0.00231 -0.00233 -0.01124 D5 -1.91717 0.00008 0.00000 -0.00233 -0.00234 -1.91951 D6 2.71009 -0.00019 0.00000 0.00639 0.00642 2.71651 D7 0.00590 -0.00018 0.00000 -0.00675 -0.00673 -0.00083 D8 -2.95805 -0.00038 0.00000 -0.00744 -0.00741 -2.96546 D9 2.96321 0.00020 0.00000 0.00065 0.00064 2.96385 D10 -0.00074 0.00001 0.00000 -0.00005 -0.00004 -0.00078 D11 -0.87896 0.00039 0.00000 -0.02213 -0.02210 -0.90107 D12 -3.01594 0.00017 0.00000 -0.01825 -0.01827 -3.03421 D13 1.25850 0.00026 0.00000 -0.02165 -0.02162 1.23687 D14 -2.95480 -0.00034 0.00000 0.00338 0.00344 -2.95136 D15 0.00693 -0.00014 0.00000 0.00411 0.00414 0.01107 D16 -1.05184 -0.00025 0.00000 0.00816 0.00821 -1.04363 D17 1.90989 -0.00005 0.00000 0.00889 0.00892 1.91880 D18 0.59035 0.00006 0.00000 0.01341 0.01341 0.60375 D19 -2.73111 0.00026 0.00000 0.01413 0.01411 -2.71700 D20 3.06469 -0.00012 0.00000 -0.02335 -0.02333 3.04136 D21 -1.20408 -0.00028 0.00000 -0.02566 -0.02572 -1.22980 D22 0.93727 -0.00035 0.00000 -0.02839 -0.02845 0.90882 D23 0.94550 0.00001 0.00000 -0.02473 -0.02468 0.92082 D24 2.95992 -0.00015 0.00000 -0.02704 -0.02707 2.93285 D25 -1.18191 -0.00022 0.00000 -0.02977 -0.02980 -1.21171 D26 -0.03328 0.00009 0.00000 0.02872 0.02873 -0.00455 D27 -0.09704 -0.00011 0.00000 0.04230 0.04219 -0.05485 D28 1.77085 -0.00013 0.00000 0.01130 0.01124 1.78209 D29 -1.83599 0.00023 0.00000 0.03164 0.03164 -1.80435 D30 0.42962 0.00010 0.00000 0.02299 0.02296 0.45258 D31 -0.00443 0.00024 0.00000 0.04556 0.04566 0.04123 D32 -0.06820 0.00004 0.00000 0.05915 0.05913 -0.00907 D33 1.79970 0.00002 0.00000 0.02815 0.02817 1.82787 D34 -1.80714 0.00038 0.00000 0.04849 0.04857 -1.75857 D35 0.45846 0.00024 0.00000 0.03984 0.03989 0.49835 D36 -1.79600 -0.00008 0.00000 0.00694 0.00700 -1.78899 D37 -1.85976 -0.00028 0.00000 0.02053 0.02047 -1.83929 D38 0.00813 -0.00030 0.00000 -0.01047 -0.01048 -0.00235 D39 2.68448 0.00006 0.00000 0.00987 0.00992 2.69440 D40 -1.33310 -0.00007 0.00000 0.00122 0.00124 -1.33186 D41 1.77366 0.00000 0.00000 0.02367 0.02368 1.79734 D42 1.70989 -0.00020 0.00000 0.03725 0.03715 1.74704 D43 -2.70540 -0.00022 0.00000 0.00625 0.00619 -2.69921 D44 -0.02906 0.00014 0.00000 0.02659 0.02660 -0.00246 D45 2.23655 0.00001 0.00000 0.01794 0.01791 2.25446 Item Value Threshold Converged? Maximum Force 0.002473 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.046440 0.001800 NO RMS Displacement 0.012203 0.001200 NO Predicted change in Energy=-6.106254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100514 0.030178 0.194954 2 6 0 -0.191616 -0.057840 1.542635 3 6 0 2.482692 -0.008798 0.624461 4 6 0 1.421967 0.053929 -0.258807 5 1 0 1.608043 0.293528 -1.318031 6 1 0 3.504185 0.190014 0.271588 7 1 0 -1.220278 0.104305 1.893433 8 6 0 2.080077 1.729249 1.768137 9 1 0 2.904080 1.473889 2.450973 10 1 0 2.355427 2.372727 0.920043 11 6 0 0.773510 1.703140 2.220840 12 1 0 0.558104 1.424845 3.263217 13 1 0 0.010322 2.327593 1.734241 14 1 0 -0.704329 0.252714 -0.523872 15 1 0 2.422009 -0.604570 1.548084 16 1 0 0.442076 -0.642131 2.227240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381785 0.000000 3 C 2.420902 2.827963 0.000000 4 C 1.397391 2.421020 1.381750 0.000000 5 H 2.152003 3.397887 2.151670 1.101810 0.000000 6 H 3.408284 3.916113 1.098860 2.153014 2.476481 7 H 2.152862 1.098861 3.916002 3.408245 4.283538 8 C 3.046378 2.899160 2.119175 2.710777 3.436356 9 H 3.877358 3.571359 2.389994 3.399390 4.156724 10 H 3.331355 3.575291 2.403170 2.763668 3.144937 11 C 2.712183 2.119547 2.898354 3.047793 3.899622 12 H 3.401283 2.391828 3.566848 3.876897 4.834261 13 H 2.766886 2.401621 3.578121 3.336845 4.000812 14 H 1.101819 2.151689 3.397670 2.151955 2.445285 15 H 2.761016 2.670203 1.100776 2.167616 3.111870 16 H 2.167683 1.100749 2.670978 2.761362 3.847581 6 7 8 9 10 6 H 0.000000 7 H 4.995826 0.000000 8 C 2.576235 3.680827 0.000000 9 H 2.599649 4.381431 1.100207 0.000000 10 H 2.550368 4.344984 1.099611 1.858138 0.000000 11 C 3.680450 2.576559 1.383018 2.155191 2.154734 12 H 4.376533 2.604377 2.155070 2.483093 3.101502 13 H 4.349215 2.546120 2.154774 3.101024 2.482835 14 H 4.283489 2.476204 3.896971 4.833383 3.992675 15 H 1.852541 3.726664 2.368977 2.316806 3.043546 16 H 3.727405 1.852570 2.918435 3.254083 3.802505 11 12 13 14 15 11 C 0.000000 12 H 1.100181 0.000000 13 H 1.099625 1.858168 0.000000 14 H 3.438195 4.160490 3.148798 0.000000 15 H 2.914734 3.245667 3.801115 3.847328 0.000000 16 H 2.368583 2.314973 3.041171 3.111850 2.093514 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 -1.254735 0.699052 -0.287310 2 6 0 -0.383402 1.414601 0.511501 3 6 0 -0.384257 -1.413361 0.513157 4 6 0 -1.255508 -0.698339 -0.286154 5 1 0 -1.843958 -1.222637 -1.056104 6 1 0 -0.273196 -2.497486 0.372331 7 1 0 -0.271260 2.498338 0.368557 8 6 0 1.455068 -0.692443 -0.253693 9 1 0 1.999782 -1.245253 0.526141 10 1 0 1.297893 -1.239850 -1.194324 11 6 0 1.457184 0.690570 -0.250405 12 1 0 2.001784 1.237828 0.533379 13 1 0 1.304004 1.242971 -1.188789 14 1 0 -1.842037 1.222645 -1.058628 15 1 0 -0.089253 -1.045272 1.507737 16 1 0 -0.089862 1.048242 1.507123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771962 3.8578579 2.4542522 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 125.0053716867 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= 8.814739 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.433635 Diff=-0.538D+01 RMSDP= 0.587D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.072441 Diff=-0.361D+00 RMSDP= 0.249D-02. It= 4 PL= 0.142D-02 DiagD=F ESCF= 3.025754 Diff=-0.467D-01 RMSDP= 0.287D-03. It= 5 PL= 0.572D-03 DiagD=F ESCF= 3.037797 Diff= 0.120D-01 RMSDP= 0.160D-03. It= 6 PL= 0.242D-03 DiagD=F ESCF= 3.037646 Diff=-0.151D-03 RMSDP= 0.186D-03. It= 7 PL= 0.721D-04 DiagD=F ESCF= 3.037510 Diff=-0.136D-03 RMSDP= 0.510D-04. It= 8 PL= 0.413D-04 DiagD=F ESCF= 3.037546 Diff= 0.367D-04 RMSDP= 0.385D-04. 3-point extrapolation. It= 9 PL= 0.252D-04 DiagD=F ESCF= 3.037539 Diff=-0.735D-05 RMSDP= 0.766D-04. It= 10 PL= 0.836D-04 DiagD=F ESCF= 3.037532 Diff=-0.640D-05 RMSDP= 0.481D-04. It= 11 PL= 0.307D-04 DiagD=F ESCF= 3.037544 Diff= 0.118D-04 RMSDP= 0.363D-04. It= 12 PL= 0.195D-04 DiagD=F ESCF= 3.037538 Diff=-0.650D-05 RMSDP= 0.797D-04. 3-point extrapolation. It= 13 PL= 0.311D-05 DiagD=F ESCF= 3.037518 Diff=-0.196D-04 RMSDP= 0.803D-05. It= 14 PL= 0.231D-05 DiagD=F ESCF= 3.037531 Diff= 0.126D-04 RMSDP= 0.591D-05. It= 15 PL= 0.149D-05 DiagD=F ESCF= 3.037529 Diff=-0.147D-05 RMSDP= 0.129D-04. It= 16 PL= 0.790D-06 DiagD=F ESCF= 3.037529 Diff=-0.516D-06 RMSDP= 0.134D-05. 4-point extrapolation. It= 17 PL= 0.487D-06 DiagD=F ESCF= 3.037529 Diff= 0.297D-06 RMSDP= 0.102D-05. It= 18 PL= 0.461D-06 DiagD=F ESCF= 3.037529 Diff= 0.168D-07 RMSDP= 0.692D-06. It= 19 PL= 0.219D-06 DiagD=F ESCF= 3.037529 Diff=-0.256D-07 RMSDP= 0.524D-06. It= 20 PL= 0.155D-06 DiagD=F ESCF= 3.037529 Diff=-0.135D-08 RMSDP= 0.397D-06. 3-point extrapolation. It= 21 PL= 0.127D-06 DiagD=F ESCF= 3.037529 Diff=-0.786D-09 RMSDP= 0.108D-05. It= 22 PL= 0.525D-06 DiagD=F ESCF= 3.037529 Diff=-0.307D-09 RMSDP= 0.454D-06. It= 23 PL= 0.140D-06 DiagD=F ESCF= 3.037529 Diff= 0.623D-09 RMSDP= 0.343D-06. It= 24 PL= 0.103D-06 DiagD=F ESCF= 3.037529 Diff=-0.587D-09 RMSDP= 0.909D-06. It= 25 PL= 0.344D-07 DiagD=F ESCF= 3.037529 Diff=-0.242D-08 RMSDP= 0.403D-07. Energy= 0.111629324544 NIter= 26. Dipole moment= 0.214617 -0.000565 0.049804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105710 -0.000003364 -0.000018444 2 6 -0.000062256 -0.000020037 0.000060271 3 6 0.000122281 -0.000014406 0.000043238 4 6 0.000028204 0.000002387 -0.000113470 5 1 0.000008483 0.000010525 -0.000012259 6 1 0.000007877 -0.000005586 -0.000008186 7 1 -0.000005110 -0.000003672 0.000023471 8 6 -0.000124595 -0.000000863 0.000102419 9 1 -0.000011795 -0.000008280 0.000008227 10 1 0.000001967 -0.000001804 -0.000000759 11 6 0.000143210 0.000062161 -0.000077210 12 1 0.000000266 -0.000005228 -0.000001872 13 1 0.000000004 -0.000013292 -0.000008091 14 1 -0.000015207 -0.000003562 -0.000001256 15 1 0.000025835 0.000008565 -0.000004678 16 1 -0.000013455 -0.000003542 0.000008598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143210 RMS 0.000047742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150738 RMS 0.000027313 Search for a saddle point. Step number 36 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.09605 -0.00003 0.00649 0.01128 0.01266 Eigenvalues --- 0.01310 0.01364 0.02070 0.02093 0.02489 Eigenvalues --- 0.02555 0.02997 0.03175 0.03826 0.04051 Eigenvalues --- 0.04882 0.05334 0.06083 0.06384 0.06790 Eigenvalues --- 0.07613 0.08469 0.08808 0.09428 0.09477 Eigenvalues --- 0.10473 0.15176 0.18806 0.30643 0.30998 Eigenvalues --- 0.31127 0.31848 0.33063 0.34066 0.35190 Eigenvalues --- 0.35965 0.39520 0.40426 0.43865 0.51486 Eigenvalues --- 0.56677 0.693311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14625 0.14846 0.00230 -0.01265 0.47092 R6 R7 R8 R9 R10 1 0.00238 -0.08512 -0.01828 0.49710 0.00001 R11 R12 R13 R14 R15 1 0.00298 0.24971 0.19810 -0.00041 -0.00112 R16 R17 R18 R19 A1 1 -0.15507 -0.00097 -0.00163 0.14886 0.01899 A2 A3 A4 A5 A6 1 0.00568 -0.03081 0.03431 0.00592 0.06662 A7 A8 A9 A10 A11 1 0.00464 0.05442 -0.02914 0.04471 -0.01064 A12 A13 A14 A15 A16 1 -0.08493 0.00220 -0.05694 0.04960 -0.07051 A17 A18 A19 A20 A21 1 -0.07525 0.00839 -0.06482 -0.06308 -0.00820 A22 A23 A24 A25 A26 1 -0.02169 0.03903 0.03723 -0.03464 -0.04581 A27 A28 A29 A30 A31 1 -0.04786 -0.04335 -0.04105 -0.04423 -0.03177 A32 A33 A34 A35 A36 1 0.02892 0.04146 -0.00882 -0.01799 -0.04346 A37 D1 D2 D3 D4 1 -0.07094 -0.13236 0.01211 0.16627 -0.08898 D5 D6 D7 D8 D9 1 0.05548 0.20964 0.03463 0.06296 -0.00464 D10 D11 D12 D13 D14 1 0.02369 -0.00821 -0.01186 0.00746 0.10899 D15 D16 D17 D18 D19 1 0.06962 -0.02876 -0.06814 -0.13836 -0.17773 D20 D21 D22 D23 D24 1 0.00786 -0.01593 -0.00627 -0.01999 -0.04378 D25 D26 D27 D28 D29 1 -0.03412 0.00512 0.00989 -0.06131 0.06793 D30 D31 D32 D33 D34 1 -0.00669 0.00083 0.00560 -0.06560 0.06364 D35 D36 D37 D38 D39 1 -0.01098 0.06876 0.07353 0.00233 0.13157 D40 D41 D42 D43 D44 1 0.05695 -0.06521 -0.06044 -0.13164 -0.00240 D45 1 -0.07702 RFO step: Lambda0=2.833033123D-08 Lambda=-4.35485704D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.191 Iteration 1 RMS(Cart)= 0.02302934 RMS(Int)= 0.00041262 Iteration 2 RMS(Cart)= 0.00045964 RMS(Int)= 0.00021364 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00021364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61120 0.00007 0.00000 0.00403 0.00418 2.61538 R2 2.64069 0.00015 0.00000 0.00204 0.00224 2.64293 R3 2.08214 0.00001 0.00000 -0.00034 -0.00034 2.08179 R4 2.07655 -0.00001 0.00000 -0.00048 -0.00037 2.07618 R5 4.00536 0.00002 0.00000 -0.02345 -0.02377 3.98160 R6 2.08011 0.00000 0.00000 0.00080 0.00108 2.08120 R7 2.61113 0.00013 0.00000 0.00299 0.00304 2.61417 R8 2.07654 -0.00002 0.00000 -0.00007 0.00008 2.07663 R9 4.00466 0.00001 0.00000 0.01465 0.01439 4.01905 R10 2.08016 -0.00001 0.00000 -0.00053 -0.00053 2.07963 R11 2.08212 0.00002 0.00000 0.00010 0.00010 2.08222 R12 4.86838 0.00003 0.00000 0.01418 0.01429 4.88267 R13 4.86899 0.00003 0.00000 -0.02281 -0.02267 4.84632 R14 2.07909 0.00000 0.00000 -0.00071 -0.00071 2.07838 R15 2.07796 0.00000 0.00000 -0.00041 -0.00041 2.07756 R16 2.61352 -0.00010 0.00000 -0.00223 -0.00243 2.61110 R17 2.07904 0.00000 0.00000 0.00087 0.00087 2.07991 R18 2.07799 0.00000 0.00000 0.00004 0.00004 2.07803 R19 4.47597 0.00000 0.00000 -0.00420 -0.00434 4.47163 A1 2.11497 0.00000 0.00000 -0.00240 -0.00228 2.11270 A2 2.08832 -0.00001 0.00000 0.00012 0.00007 2.08839 A3 2.06632 0.00001 0.00000 0.00242 0.00232 2.06864 A4 2.09424 0.00001 0.00000 0.00096 0.00081 2.09506 A5 1.73441 -0.00002 0.00000 -0.00312 -0.00353 1.73088 A6 2.11612 0.00000 0.00000 -0.00278 -0.00250 2.11363 A7 2.00280 -0.00001 0.00000 -0.00004 -0.00008 2.00272 A8 2.09454 0.00001 0.00000 -0.00136 -0.00135 2.09319 A9 1.73342 -0.00003 0.00000 0.00291 0.00257 1.73599 A10 2.11603 0.00001 0.00000 0.00313 0.00312 2.11914 A11 2.00272 -0.00001 0.00000 -0.00024 -0.00017 2.00255 A12 1.55139 0.00000 0.00000 -0.00742 -0.00740 1.54399 A13 2.11485 -0.00001 0.00000 -0.00052 -0.00050 2.11435 A14 2.06641 0.00001 0.00000 0.00125 0.00121 2.06762 A15 2.08835 0.00000 0.00000 -0.00053 -0.00054 2.08781 A16 1.57309 -0.00001 0.00000 0.00291 0.00305 1.57614 A17 1.58693 -0.00002 0.00000 -0.01588 -0.01574 1.57119 A18 1.91841 0.00004 0.00000 0.00212 0.00172 1.92013 A19 1.37744 -0.00001 0.00000 0.01988 0.02013 1.39757 A20 1.33171 -0.00001 0.00000 -0.02820 -0.02794 1.30376 A21 2.34773 0.00004 0.00000 -0.00123 -0.00218 2.34555 A22 2.01193 0.00001 0.00000 0.00308 0.00297 2.01490 A23 2.09441 -0.00001 0.00000 -0.00045 -0.00034 2.09407 A24 2.09448 -0.00001 0.00000 0.00204 0.00203 2.09651 A25 1.91891 0.00004 0.00000 -0.00078 -0.00117 1.91773 A26 1.57465 -0.00001 0.00000 -0.00589 -0.00586 1.56879 A27 1.58498 -0.00002 0.00000 0.01997 0.02016 1.60514 A28 2.34782 0.00003 0.00000 0.00358 0.00257 2.35039 A29 1.38159 -0.00001 0.00000 -0.02232 -0.02212 1.35947 A30 1.32749 -0.00001 0.00000 0.03132 0.03154 1.35904 A31 0.76359 -0.00001 0.00000 0.00280 0.00285 0.76644 A32 2.09425 -0.00001 0.00000 -0.00256 -0.00245 2.09180 A33 2.09452 0.00000 0.00000 -0.00103 -0.00109 2.09344 A34 1.72316 0.00003 0.00000 -0.02161 -0.02166 1.70149 A35 2.01199 0.00001 0.00000 -0.00206 -0.00215 2.00985 A36 1.28656 -0.00001 0.00000 0.01099 0.01117 1.29773 A37 2.05598 -0.00002 0.00000 0.02534 0.02516 2.08114 D1 2.95124 -0.00003 0.00000 0.00412 0.00375 2.95499 D2 1.04297 -0.00003 0.00000 0.00673 0.00644 1.04942 D3 -0.60419 -0.00001 0.00000 -0.00109 -0.00121 -0.60540 D4 -0.01124 -0.00001 0.00000 0.00296 0.00278 -0.00847 D5 -1.91951 -0.00001 0.00000 0.00557 0.00547 -1.91404 D6 2.71651 0.00001 0.00000 -0.00225 -0.00218 2.71433 D7 -0.00083 0.00000 0.00000 0.01141 0.01141 0.01057 D8 -2.96546 0.00002 0.00000 0.01018 0.01034 -2.95511 D9 2.96385 -0.00001 0.00000 0.01233 0.01215 2.97600 D10 -0.00078 0.00000 0.00000 0.01111 0.01109 0.01031 D11 -0.90107 -0.00001 0.00000 -0.04805 -0.04796 -0.94902 D12 -3.03421 0.00000 0.00000 -0.04254 -0.04252 -3.07672 D13 1.23687 -0.00001 0.00000 -0.04060 -0.04046 1.19641 D14 -2.95136 0.00002 0.00000 0.00425 0.00456 -2.94680 D15 0.01107 0.00000 0.00000 0.00567 0.00581 0.01688 D16 -1.04363 0.00003 0.00000 0.00635 0.00662 -1.03701 D17 1.91880 0.00001 0.00000 0.00777 0.00787 1.92667 D18 0.60375 0.00001 0.00000 0.00000 0.00008 0.60383 D19 -2.71700 -0.00001 0.00000 0.00142 0.00133 -2.71567 D20 3.04136 -0.00001 0.00000 -0.04375 -0.04375 2.99761 D21 -1.22980 0.00000 0.00000 -0.04077 -0.04087 -1.27067 D22 0.90882 0.00000 0.00000 -0.04500 -0.04510 0.86372 D23 0.92082 -0.00002 0.00000 -0.04581 -0.04578 0.87505 D24 2.93285 -0.00001 0.00000 -0.04284 -0.04290 2.88996 D25 -1.21171 -0.00001 0.00000 -0.04707 -0.04712 -1.25884 D26 -0.00455 0.00000 0.00000 0.05435 0.05444 0.04989 D27 -0.05485 0.00001 0.00000 0.08184 0.08202 0.02717 D28 1.78209 0.00001 0.00000 0.04514 0.04510 1.82719 D29 -1.80435 0.00000 0.00000 0.03022 0.03032 -1.77403 D30 0.45258 0.00000 0.00000 0.04452 0.04431 0.49688 D31 0.04123 0.00000 0.00000 0.08061 0.08058 0.12181 D32 -0.00907 0.00001 0.00000 0.10810 0.10816 0.09909 D33 1.82787 0.00001 0.00000 0.07140 0.07124 1.89911 D34 -1.75857 0.00000 0.00000 0.05648 0.05646 -1.70211 D35 0.49835 0.00000 0.00000 0.07079 0.07044 0.56880 D36 -1.78899 -0.00001 0.00000 0.04950 0.04963 -1.73936 D37 -1.83929 0.00001 0.00000 0.07699 0.07720 -1.76208 D38 -0.00235 0.00000 0.00000 0.04029 0.04029 0.03794 D39 2.69440 -0.00001 0.00000 0.02536 0.02550 2.71990 D40 -1.33186 -0.00001 0.00000 0.03967 0.03949 -1.29237 D41 1.79734 0.00000 0.00000 0.03679 0.03679 1.83412 D42 1.74704 0.00001 0.00000 0.06428 0.06436 1.81140 D43 -2.69921 0.00001 0.00000 0.02758 0.02744 -2.67176 D44 -0.00246 0.00000 0.00000 0.01266 0.01266 0.01021 D45 2.25446 0.00000 0.00000 0.02696 0.02665 2.28111 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.083269 0.001800 NO RMS Displacement 0.023026 0.001200 NO Predicted change in Energy=-9.081954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097240 0.026901 0.200854 2 6 0 -0.180633 -0.058296 1.553989 3 6 0 2.484984 -0.006301 0.611327 4 6 0 1.415869 0.058744 -0.264142 5 1 0 1.593453 0.305285 -1.323285 6 1 0 3.501926 0.203172 0.251410 7 1 0 -1.206988 0.093753 1.915301 8 6 0 2.080508 1.719798 1.786149 9 1 0 2.880366 1.437860 2.486415 10 1 0 2.389999 2.362320 0.949456 11 6 0 0.763079 1.710308 2.202655 12 1 0 0.519969 1.454991 3.245308 13 1 0 0.020825 2.339314 1.690177 14 1 0 -0.716677 0.239637 -0.510403 15 1 0 2.436975 -0.607657 1.531735 16 1 0 0.465889 -0.637057 2.232190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383997 0.000000 3 C 2.422997 2.827866 0.000000 4 C 1.398577 2.422420 1.383360 0.000000 5 H 2.153869 3.399747 2.152821 1.101863 0.000000 6 H 3.409622 3.914884 1.098905 2.153669 2.476361 7 H 2.155181 1.098667 3.916760 3.410363 4.286683 8 C 3.051626 2.885876 2.126788 2.721129 3.450602 9 H 3.867866 3.532366 2.399558 3.407679 4.177641 10 H 3.357281 3.582316 2.394519 2.779966 3.167212 11 C 2.698965 2.106969 2.905861 3.039553 3.885339 12 H 3.389225 2.375172 3.596458 3.881801 4.831794 13 H 2.751578 2.409911 3.569021 3.311572 3.961236 14 H 1.101636 2.153561 3.401382 2.154325 2.449855 15 H 2.765551 2.674727 1.100493 2.170697 3.113862 16 H 2.168656 1.101322 2.664919 2.760122 3.847183 6 7 8 9 10 6 H 0.000000 7 H 4.995436 0.000000 8 C 2.583797 3.669923 0.000000 9 H 2.627934 4.340421 1.099833 0.000000 10 H 2.526969 4.360913 1.099397 1.859389 0.000000 11 C 3.685119 2.564563 1.381733 2.153520 2.154645 12 H 4.407102 2.569877 2.152801 2.479452 3.096965 13 H 4.330268 2.569193 2.152976 3.102190 2.482374 14 H 4.286992 2.479057 3.910150 4.832739 4.035890 15 H 1.852241 3.730625 2.368300 2.300467 3.026883 16 H 3.721155 1.852840 2.891490 3.193682 3.787329 11 12 13 14 15 11 C 0.000000 12 H 1.100643 0.000000 13 H 1.099647 1.857311 0.000000 14 H 3.422460 4.136634 3.129714 0.000000 15 H 2.936839 3.296326 3.814122 3.851462 0.000000 16 H 2.366287 2.325079 3.057882 3.112695 2.092052 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 -1.228178 0.746741 -0.279927 2 6 0 -0.323050 1.418928 0.522791 3 6 0 -0.440159 -1.406446 0.503479 4 6 0 -1.281286 -0.650761 -0.293473 5 1 0 -1.885580 -1.145857 -1.070526 6 1 0 -0.366387 -2.491821 0.348205 7 1 0 -0.171524 2.499591 0.395207 8 6 0 1.437880 -0.737417 -0.237194 9 1 0 1.955221 -1.280164 0.567429 10 1 0 1.276151 -1.307353 -1.163309 11 6 0 1.468794 0.643596 -0.269342 12 1 0 2.041475 1.196599 0.490684 13 1 0 1.321796 1.173921 -1.221377 14 1 0 -1.800026 1.302315 -1.040145 15 1 0 -0.134974 -1.062482 1.503297 16 1 0 -0.040158 1.027400 1.512531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765215 3.8609947 2.4564561 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 125.0129306562 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= 8.825261 Diff= 0.449D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.435657 Diff=-0.539D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.073678 Diff=-0.362D+00 RMSDP= 0.249D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.027084 Diff=-0.466D-01 RMSDP= 0.258D-03. It= 5 PL= 0.577D-03 DiagD=F ESCF= 3.039205 Diff= 0.121D-01 RMSDP= 0.130D-03. It= 6 PL= 0.256D-03 DiagD=F ESCF= 3.039098 Diff=-0.107D-03 RMSDP= 0.136D-03. It= 7 PL= 0.555D-04 DiagD=F ESCF= 3.039021 Diff=-0.775D-04 RMSDP= 0.332D-04. It= 8 PL= 0.308D-04 DiagD=F ESCF= 3.039045 Diff= 0.240D-04 RMSDP= 0.250D-04. 3-point extrapolation. It= 9 PL= 0.181D-04 DiagD=F ESCF= 3.039042 Diff=-0.310D-05 RMSDP= 0.460D-04. It= 10 PL= 0.583D-04 DiagD=F ESCF= 3.039038 Diff=-0.344D-05 RMSDP= 0.323D-04. It= 11 PL= 0.227D-04 DiagD=F ESCF= 3.039044 Diff= 0.615D-05 RMSDP= 0.243D-04. It= 12 PL= 0.141D-04 DiagD=F ESCF= 3.039041 Diff=-0.292D-05 RMSDP= 0.489D-04. 3-point extrapolation. It= 13 PL= 0.238D-05 DiagD=F ESCF= 3.039034 Diff=-0.762D-05 RMSDP= 0.649D-05. It= 14 PL= 0.212D-05 DiagD=F ESCF= 3.039038 Diff= 0.459D-05 RMSDP= 0.471D-05. It= 15 PL= 0.139D-05 DiagD=F ESCF= 3.039038 Diff=-0.734D-06 RMSDP= 0.968D-05. It= 16 PL= 0.590D-06 DiagD=F ESCF= 3.039037 Diff=-0.297D-06 RMSDP= 0.122D-05. 4-point extrapolation. It= 17 PL= 0.405D-06 DiagD=F ESCF= 3.039037 Diff= 0.159D-06 RMSDP= 0.927D-06. It= 18 PL= 0.378D-06 DiagD=F ESCF= 3.039037 Diff= 0.107D-07 RMSDP= 0.641D-06. It= 19 PL= 0.191D-06 DiagD=F ESCF= 3.039037 Diff=-0.179D-07 RMSDP= 0.486D-06. It= 20 PL= 0.155D-06 DiagD=F ESCF= 3.039037 Diff=-0.117D-08 RMSDP= 0.368D-06. 3-point extrapolation. It= 21 PL= 0.109D-06 DiagD=F ESCF= 3.039037 Diff=-0.657D-09 RMSDP= 0.956D-06. It= 22 PL= 0.436D-06 DiagD=F ESCF= 3.039037 Diff=-0.316D-09 RMSDP= 0.425D-06. It= 23 PL= 0.127D-06 DiagD=F ESCF= 3.039037 Diff= 0.593D-09 RMSDP= 0.321D-06. It= 24 PL= 0.102D-06 DiagD=F ESCF= 3.039037 Diff=-0.507D-09 RMSDP= 0.901D-06. It= 25 PL= 0.369D-07 DiagD=F ESCF= 3.039037 Diff=-0.234D-08 RMSDP= 0.285D-07. Energy= 0.111684755035 NIter= 26. Dipole moment= 0.215437 -0.001211 0.050124 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001565266 -0.000253299 0.000581641 2 6 0.000845035 0.000447948 -0.001378459 3 6 -0.001285790 0.000855504 -0.000677360 4 6 -0.000550674 -0.000243879 0.001887157 5 1 -0.000102473 -0.000118418 0.000140339 6 1 -0.000071713 -0.000066532 0.000037332 7 1 -0.000185462 -0.000058187 -0.000138036 8 6 0.001841608 -0.000909965 -0.001776063 9 1 0.000223469 0.000355852 0.000096594 10 1 0.000085829 0.000239940 0.000089749 11 6 -0.001792410 -0.000099577 0.001452363 12 1 -0.000069442 0.000014599 0.000124933 13 1 -0.000160616 -0.000054180 -0.000125242 14 1 0.000142380 0.000090635 0.000027491 15 1 -0.000199557 -0.000207749 -0.000197250 16 1 -0.000285450 0.000007308 -0.000145191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887157 RMS 0.000733586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001875215 RMS 0.000380826 Search for a saddle point. Step number 37 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 13 14 16 17 18 19 20 21 22 23 25 26 27 29 30 31 32 33 34 35 36 37 Eigenvalues --- -0.09690 0.00098 0.00669 0.01045 0.01263 Eigenvalues --- 0.01325 0.01444 0.02049 0.02083 0.02466 Eigenvalues --- 0.02558 0.03027 0.03167 0.03831 0.04052 Eigenvalues --- 0.04896 0.05335 0.06067 0.06370 0.06778 Eigenvalues --- 0.07625 0.08480 0.08820 0.09447 0.09471 Eigenvalues --- 0.10498 0.15178 0.18830 0.30674 0.30999 Eigenvalues --- 0.31128 0.31863 0.33083 0.34067 0.35151 Eigenvalues --- 0.35937 0.39552 0.40430 0.44175 0.52974 Eigenvalues --- 0.56848 0.694981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14226 0.15060 0.00239 -0.01398 0.47621 R6 R7 R8 R9 R10 1 0.00234 -0.08457 -0.01906 0.49212 -0.00006 R11 R12 R13 R14 R15 1 0.00336 0.24502 0.20469 -0.00057 -0.00110 R16 R17 R18 R19 A1 1 -0.15763 -0.00146 -0.00208 0.14323 0.02057 A2 A3 A4 A5 A6 1 0.00432 -0.03069 0.03585 0.00700 0.06664 A7 A8 A9 A10 A11 1 0.00558 0.05359 -0.02901 0.04290 -0.00969 A12 A13 A14 A15 A16 1 -0.08341 0.00055 -0.05577 0.04991 -0.06967 A17 A18 A19 A20 A21 1 -0.07317 0.00902 -0.06519 -0.06009 -0.00688 A22 A23 A24 A25 A26 1 -0.02118 0.03914 0.03375 -0.03367 -0.04541 A27 A28 A29 A30 A31 1 -0.05241 -0.04381 -0.03945 -0.04786 -0.03230 A32 A33 A34 A35 A36 1 0.02817 0.04278 -0.00691 -0.01539 -0.04582 A37 D1 D2 D3 D4 1 -0.07372 -0.13572 0.00551 0.16594 -0.09453 D5 D6 D7 D8 D9 1 0.04670 0.20713 0.03765 0.06729 0.00034 D10 D11 D12 D13 D14 1 0.02997 -0.00374 -0.00756 0.01025 0.10578 D15 D16 D17 D18 D19 1 0.06526 -0.03196 -0.07247 -0.14035 -0.18086 D20 D21 D22 D23 D24 1 0.01019 -0.01165 -0.00436 -0.01640 -0.03823 D25 D26 D27 D28 D29 1 -0.03095 -0.00073 0.00164 -0.06612 0.06648 D30 D31 D32 D33 D34 1 -0.00927 -0.00642 -0.00404 -0.07180 0.06080 D35 D36 D37 D38 D39 1 -0.01496 0.06128 0.06365 -0.00411 0.12849 D40 D41 D42 D43 D44 1 0.05274 -0.06996 -0.06759 -0.13535 -0.00275 D45 1 -0.07850 RFO step: Lambda0=6.360743091D-06 Lambda=-1.11527447D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01908236 RMS(Int)= 0.00028527 Iteration 2 RMS(Cart)= 0.00031709 RMS(Int)= 0.00014822 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61538 -0.00127 0.00000 -0.00410 -0.00399 2.61138 R2 2.64293 -0.00182 0.00000 -0.00228 -0.00215 2.64078 R3 2.08179 -0.00011 0.00000 0.00034 0.00034 2.08213 R4 2.07618 0.00027 0.00000 0.00027 0.00035 2.07653 R5 3.98160 -0.00020 0.00000 0.02266 0.02243 4.00403 R6 2.08120 -0.00029 0.00000 -0.00129 -0.00109 2.08011 R7 2.61417 -0.00167 0.00000 -0.00284 -0.00281 2.61137 R8 2.07663 0.00018 0.00000 -0.00015 -0.00005 2.07658 R9 4.01905 -0.00034 0.00000 -0.01337 -0.01355 4.00550 R10 2.07963 -0.00004 0.00000 0.00049 0.00049 2.08012 R11 2.08222 -0.00018 0.00000 -0.00006 -0.00006 2.08216 R12 4.88267 -0.00031 0.00000 -0.01351 -0.01344 4.86923 R13 4.84632 -0.00014 0.00000 0.02188 0.02198 4.86830 R14 2.07838 0.00013 0.00000 0.00069 0.00069 2.07907 R15 2.07756 0.00010 0.00000 0.00042 0.00042 2.07798 R16 2.61110 0.00188 0.00000 0.00248 0.00234 2.61344 R17 2.07991 0.00013 0.00000 -0.00078 -0.00078 2.07913 R18 2.07803 0.00014 0.00000 -0.00004 -0.00004 2.07799 R19 4.47163 0.00006 0.00000 0.00478 0.00468 4.47632 A1 2.11270 0.00032 0.00000 0.00213 0.00223 2.11492 A2 2.08839 -0.00008 0.00000 -0.00006 -0.00010 2.08829 A3 2.06864 -0.00022 0.00000 -0.00218 -0.00225 2.06639 A4 2.09506 0.00000 0.00000 -0.00057 -0.00068 2.09438 A5 1.73088 0.00010 0.00000 0.00282 0.00253 1.73341 A6 2.11363 0.00008 0.00000 0.00228 0.00247 2.11610 A7 2.00272 -0.00017 0.00000 -0.00003 -0.00006 2.00266 A8 2.09319 0.00005 0.00000 0.00110 0.00109 2.09428 A9 1.73599 0.00016 0.00000 -0.00144 -0.00166 1.73433 A10 2.11914 -0.00028 0.00000 -0.00298 -0.00299 2.11615 A11 2.00255 0.00010 0.00000 0.00012 0.00019 2.00273 A12 1.54399 0.00021 0.00000 0.00669 0.00671 1.55070 A13 2.11435 0.00044 0.00000 0.00069 0.00072 2.11507 A14 2.06762 -0.00027 0.00000 -0.00123 -0.00126 2.06636 A15 2.08781 -0.00015 0.00000 0.00039 0.00038 2.08819 A16 1.57614 0.00016 0.00000 -0.00177 -0.00167 1.57448 A17 1.57119 0.00029 0.00000 0.01348 0.01357 1.58476 A18 1.92013 -0.00042 0.00000 -0.00074 -0.00102 1.91910 A19 1.39757 0.00011 0.00000 -0.01611 -0.01593 1.38165 A20 1.30376 0.00019 0.00000 0.02319 0.02336 1.32712 A21 2.34555 -0.00036 0.00000 0.00307 0.00243 2.34798 A22 2.01490 -0.00015 0.00000 -0.00279 -0.00288 2.01202 A23 2.09407 0.00019 0.00000 -0.00002 0.00006 2.09414 A24 2.09651 -0.00005 0.00000 -0.00180 -0.00182 2.09469 A25 1.91773 -0.00046 0.00000 0.00099 0.00073 1.91846 A26 1.56879 0.00013 0.00000 0.00458 0.00460 1.57339 A27 1.60514 0.00015 0.00000 -0.01820 -0.01807 1.58707 A28 2.35039 -0.00038 0.00000 -0.00194 -0.00263 2.34776 A29 1.35947 0.00013 0.00000 0.01815 0.01828 1.37775 A30 1.35904 0.00002 0.00000 -0.02733 -0.02719 1.33185 A31 0.76644 -0.00004 0.00000 -0.00288 -0.00284 0.76360 A32 2.09180 0.00026 0.00000 0.00232 0.00238 2.09417 A33 2.09344 -0.00008 0.00000 0.00108 0.00104 2.09447 A34 1.70149 -0.00017 0.00000 0.01806 0.01803 1.71952 A35 2.00985 -0.00010 0.00000 0.00218 0.00212 2.01197 A36 1.29773 0.00006 0.00000 -0.00970 -0.00957 1.28816 A37 2.08114 0.00004 0.00000 -0.02221 -0.02233 2.05881 D1 2.95499 0.00025 0.00000 -0.00303 -0.00329 2.95170 D2 1.04942 0.00027 0.00000 -0.00554 -0.00574 1.04367 D3 -0.60540 -0.00005 0.00000 0.00164 0.00156 -0.60384 D4 -0.00847 0.00015 0.00000 -0.00214 -0.00227 -0.01074 D5 -1.91404 0.00017 0.00000 -0.00465 -0.00472 -1.91877 D6 2.71433 -0.00014 0.00000 0.00253 0.00258 2.71691 D7 0.01057 -0.00003 0.00000 -0.00979 -0.00979 0.00078 D8 -2.95511 -0.00019 0.00000 -0.00888 -0.00877 -2.96388 D9 2.97600 0.00008 0.00000 -0.01047 -0.01059 2.96540 D10 0.01031 -0.00008 0.00000 -0.00956 -0.00957 0.00074 D11 -0.94902 0.00037 0.00000 0.04001 0.04006 -0.90896 D12 -3.07672 0.00013 0.00000 0.03533 0.03534 -3.04138 D13 1.19641 0.00022 0.00000 0.03323 0.03332 1.22973 D14 -2.94680 -0.00030 0.00000 -0.00430 -0.00408 -2.95088 D15 0.01688 -0.00016 0.00000 -0.00538 -0.00529 0.01160 D16 -1.03701 -0.00025 0.00000 -0.00577 -0.00558 -1.04259 D17 1.92667 -0.00011 0.00000 -0.00685 -0.00678 1.91989 D18 0.60383 0.00004 0.00000 0.00068 0.00074 0.60457 D19 -2.71567 0.00018 0.00000 -0.00040 -0.00046 -2.71613 D20 2.99761 -0.00006 0.00000 0.03604 0.03604 3.03364 D21 -1.27067 -0.00022 0.00000 0.03332 0.03326 -1.23741 D22 0.86372 -0.00024 0.00000 0.03700 0.03693 0.90065 D23 0.87505 0.00017 0.00000 0.03797 0.03799 0.91304 D24 2.88996 0.00002 0.00000 0.03526 0.03521 2.92517 D25 -1.25884 -0.00001 0.00000 0.03894 0.03889 -1.21995 D26 0.04989 -0.00006 0.00000 -0.04512 -0.04504 0.00485 D27 0.02717 -0.00026 0.00000 -0.06821 -0.06806 -0.04088 D28 1.82719 -0.00007 0.00000 -0.03759 -0.03761 1.78959 D29 -1.77403 0.00011 0.00000 -0.02331 -0.02323 -1.79725 D30 0.49688 -0.00004 0.00000 -0.03649 -0.03663 0.46025 D31 0.12181 0.00002 0.00000 -0.06640 -0.06643 0.05538 D32 0.09909 -0.00019 0.00000 -0.08948 -0.08945 0.00964 D33 1.89911 0.00001 0.00000 -0.05887 -0.05900 1.84011 D34 -1.70211 0.00018 0.00000 -0.04459 -0.04462 -1.74673 D35 0.56880 0.00004 0.00000 -0.05777 -0.05802 0.51078 D36 -1.73936 -0.00007 0.00000 -0.04238 -0.04228 -1.78165 D37 -1.76208 -0.00028 0.00000 -0.06546 -0.06530 -1.82739 D38 0.03794 -0.00009 0.00000 -0.03485 -0.03485 0.00308 D39 2.71990 0.00009 0.00000 -0.02057 -0.02047 2.69943 D40 -1.29237 -0.00006 0.00000 -0.03375 -0.03388 -1.32625 D41 1.83412 0.00000 0.00000 -0.02954 -0.02954 1.80458 D42 1.81140 -0.00020 0.00000 -0.05263 -0.05256 1.75884 D43 -2.67176 -0.00001 0.00000 -0.02202 -0.02211 -2.69387 D44 0.01021 0.00017 0.00000 -0.00774 -0.00773 0.00247 D45 2.28111 0.00002 0.00000 -0.02091 -0.02114 2.25998 Item Value Threshold Converged? Maximum Force 0.001875 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.067818 0.001800 NO RMS Displacement 0.019080 0.001200 NO Predicted change in Energy=-5.603447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099860 0.029303 0.196152 2 6 0 -0.190335 -0.058506 1.544365 3 6 0 2.482982 -0.007886 0.622277 4 6 0 1.420732 0.054765 -0.259358 5 1 0 1.605119 0.295624 -1.318611 6 1 0 3.503598 0.192755 0.267849 7 1 0 -1.218788 0.101847 1.896574 8 6 0 2.080775 1.727408 1.771089 9 1 0 2.900717 1.468106 2.457304 10 1 0 2.362158 2.371316 0.925295 11 6 0 0.772193 1.704802 2.217988 12 1 0 0.551762 1.430343 3.260383 13 1 0 0.012263 2.329056 1.726065 14 1 0 -0.706293 0.250364 -0.521658 15 1 0 2.424704 -0.605242 1.545001 16 1 0 0.445338 -0.641281 2.228424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381884 0.000000 3 C 2.421205 2.828327 0.000000 4 C 1.397440 2.421112 1.381876 0.000000 5 H 2.152031 3.397896 2.151699 1.101830 0.000000 6 H 3.408414 3.916346 1.098878 2.152979 2.476219 7 H 2.153028 1.098854 3.916501 3.408420 4.283621 8 C 3.047623 2.898074 2.119619 2.712214 3.438386 9 H 3.876566 3.566316 2.391732 3.401197 4.160628 10 H 3.336864 3.578059 2.401462 2.766965 3.149083 11 C 2.710562 2.118840 2.899378 3.046386 3.897061 12 H 3.399506 2.389999 3.571795 3.877615 4.833666 13 H 2.763542 2.403021 3.575486 3.331379 3.992754 14 H 1.101818 2.151759 3.398052 2.152045 2.445364 15 H 2.761692 2.671582 1.100750 2.167782 3.111841 16 H 2.167757 1.100747 2.670747 2.761328 3.847641 6 7 8 9 10 6 H 0.000000 7 H 4.996192 0.000000 8 C 2.576687 3.680395 0.000000 9 H 2.604553 4.376232 1.100198 0.000000 10 H 2.545829 4.349374 1.099619 1.858194 0.000000 11 C 3.681019 2.576195 1.382973 2.154974 2.154828 12 H 4.381805 2.599948 2.155022 2.482731 3.100903 13 H 4.345065 2.550494 2.154703 3.101469 2.482947 14 H 4.283669 2.476399 3.899499 4.834008 4.000938 15 H 1.852546 3.728085 2.368683 2.314661 3.041027 16 H 3.727254 1.852479 2.914531 3.245117 3.801063 11 12 13 14 15 11 C 0.000000 12 H 1.100229 0.000000 13 H 1.099625 1.858191 0.000000 14 H 3.436128 4.156788 3.144764 0.000000 15 H 2.918905 3.254851 3.802993 3.847894 0.000000 16 H 2.368764 2.316871 3.043487 3.111951 2.094339 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 1.254451 -0.700159 -0.286053 2 6 0 0.381961 -1.413965 0.513224 3 6 0 0.385447 1.414359 0.511369 4 6 0 1.255825 0.697280 -0.287267 5 1 0 1.844046 1.219979 -1.058508 6 1 0 0.274795 2.498223 0.368098 7 1 0 0.269671 -2.497965 0.372454 8 6 0 -1.456133 0.692487 -0.250383 9 1 0 -1.999840 1.240317 0.533646 10 1 0 -1.302248 1.244914 -1.188629 11 6 0 -1.455902 -0.690482 -0.253793 12 1 0 -2.001839 -1.242400 0.525849 13 1 0 -1.299489 -1.238024 -1.194488 14 1 0 1.842195 -1.225384 -1.055922 15 1 0 0.091404 1.048774 1.507128 16 1 0 0.087404 -1.045562 1.507789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766843 3.8581512 2.4541604 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 125.0032252664 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= 100.667117 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.443D-01 DiagD=T ESCF= 19.935797 Diff=-0.807D+02 RMSDP= 0.456D-01. It= 3 PL= 0.247D-01 DiagD=F ESCF= 6.002335 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.639D-02 DiagD=F ESCF= -0.973050 Diff=-0.698D+01 RMSDP= 0.721D-02. It= 5 PL= 0.509D-02 DiagD=F ESCF= 3.115081 Diff= 0.409D+01 RMSDP= 0.338D-02. It= 6 PL= 0.178D-02 DiagD=F ESCF= 3.050284 Diff=-0.648D-01 RMSDP= 0.176D-02. It= 7 PL= 0.508D-03 DiagD=F ESCF= 3.036664 Diff=-0.136D-01 RMSDP= 0.558D-03. It= 8 PL= 0.181D-03 DiagD=F ESCF= 3.038993 Diff= 0.233D-02 RMSDP= 0.377D-03. It= 9 PL= 0.112D-03 DiagD=F ESCF= 3.038331 Diff=-0.662D-03 RMSDP= 0.677D-03. It= 10 PL= 0.703D-04 DiagD=F ESCF= 3.036879 Diff=-0.145D-02 RMSDP= 0.131D-03. It= 11 PL= 0.301D-04 DiagD=F ESCF= 3.037583 Diff= 0.704D-03 RMSDP= 0.718D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.037558 Diff=-0.249D-04 RMSDP= 0.117D-03. It= 13 PL= 0.159D-04 DiagD=F ESCF= 3.037513 Diff=-0.451D-04 RMSDP= 0.269D-04. 4-point extrapolation. It= 14 PL= 0.597D-05 DiagD=F ESCF= 3.037531 Diff= 0.183D-04 RMSDP= 0.163D-04. It= 15 PL= 0.642D-05 DiagD=F ESCF= 3.037532 Diff= 0.542D-06 RMSDP= 0.631D-04. It= 16 PL= 0.301D-05 DiagD=F ESCF= 3.037518 Diff=-0.134D-04 RMSDP= 0.362D-05. It= 17 PL= 0.623D-05 DiagD=F ESCF= 3.037529 Diff= 0.104D-04 RMSDP= 0.584D-05. It= 18 PL= 0.211D-05 DiagD=F ESCF= 3.037529 Diff=-0.149D-06 RMSDP= 0.713D-05. It= 19 PL= 0.976D-06 DiagD=F ESCF= 3.037528 Diff=-0.177D-06 RMSDP= 0.238D-05. It= 20 PL= 0.598D-06 DiagD=F ESCF= 3.037528 Diff= 0.389D-07 RMSDP= 0.153D-05. 3-point extrapolation. It= 21 PL= 0.409D-06 DiagD=F ESCF= 3.037528 Diff=-0.110D-07 RMSDP= 0.334D-05. It= 22 PL= 0.157D-05 DiagD=F ESCF= 3.037528 Diff=-0.877D-08 RMSDP= 0.166D-05. It= 23 PL= 0.604D-06 DiagD=F ESCF= 3.037528 Diff= 0.168D-07 RMSDP= 0.145D-05. It= 24 PL= 0.393D-06 DiagD=F ESCF= 3.037528 Diff=-0.968D-08 RMSDP= 0.326D-05. It= 25 PL= 0.289D-06 DiagD=F ESCF= 3.037528 Diff=-0.314D-07 RMSDP= 0.384D-06. It= 26 PL= 0.162D-06 DiagD=F ESCF= 3.037528 Diff= 0.198D-07 RMSDP= 0.157D-06. It= 27 PL= 0.554D-07 DiagD=F ESCF= 3.037528 Diff=-0.121D-09 RMSDP= 0.174D-06. It= 28 PL= 0.325D-07 DiagD=F ESCF= 3.037528 Diff=-0.117D-09 RMSDP= 0.634D-07. Energy= 0.111629298530 NIter= 29. Dipole moment= -0.214641 -0.000285 0.049790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000632 -0.000018181 -0.000012663 2 6 -0.000016162 0.000020367 -0.000006557 3 6 0.000000504 0.000011695 0.000000891 4 6 0.000033276 0.000001963 0.000003926 5 1 0.000001243 -0.000001749 -0.000001635 6 1 0.000000812 -0.000007399 0.000010863 7 1 -0.000013528 0.000008142 0.000004498 8 6 -0.000038564 0.000003540 -0.000026909 9 1 0.000000692 0.000014733 -0.000002639 10 1 -0.000010408 -0.000004478 -0.000002912 11 6 0.000054179 -0.000009090 0.000030824 12 1 -0.000002665 -0.000011308 -0.000010000 13 1 0.000001259 0.000000103 0.000008617 14 1 -0.000006516 0.000003862 0.000002795 15 1 0.000001880 -0.000000908 -0.000006439 16 1 -0.000005370 -0.000011292 0.000007341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054179 RMS 0.000014513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026552 RMS 0.000006593 Search for a saddle point. Step number 38 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Eigenvalues --- -0.09609 0.00099 0.00703 0.01136 0.01272 Eigenvalues --- 0.01324 0.01439 0.02040 0.02103 0.02451 Eigenvalues --- 0.02558 0.03006 0.03177 0.03833 0.04048 Eigenvalues --- 0.04896 0.05326 0.06054 0.06365 0.06772 Eigenvalues --- 0.07625 0.08473 0.08823 0.09459 0.09483 Eigenvalues --- 0.10488 0.15185 0.18830 0.30667 0.30999 Eigenvalues --- 0.31128 0.31870 0.33102 0.34070 0.35198 Eigenvalues --- 0.35974 0.39566 0.40449 0.44421 0.53775 Eigenvalues --- 0.56972 0.697681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14409 0.14899 0.00235 -0.01422 0.48106 R6 R7 R8 R9 R10 1 0.00293 -0.08618 -0.01862 0.49104 0.00014 R11 R12 R13 R14 R15 1 0.00349 0.24522 0.21079 -0.00041 -0.00097 R16 R17 R18 R19 A1 1 -0.15570 -0.00162 -0.00221 0.14930 0.01915 A2 A3 A4 A5 A6 1 0.00477 -0.02996 0.03491 0.00543 0.06592 A7 A8 A9 A10 A11 1 0.00576 0.05325 -0.02693 0.04464 -0.01084 A12 A13 A14 A15 A16 1 -0.08405 0.00211 -0.05624 0.04945 -0.06548 A17 A18 A19 A20 A21 1 -0.07252 0.00974 -0.06168 -0.05920 -0.00641 A22 A23 A24 A25 A26 1 -0.02117 0.03786 0.03411 -0.03591 -0.04573 A27 A28 A29 A30 A31 1 -0.05155 -0.04653 -0.03919 -0.04666 -0.03308 A32 A33 A34 A35 A36 1 0.02902 0.04082 -0.00892 -0.01512 -0.04455 A37 D1 D2 D3 D4 1 -0.07437 -0.13068 0.01072 0.17104 -0.08814 D5 D6 D7 D8 D9 1 0.05326 0.21358 0.03159 0.05699 -0.00704 D10 D11 D12 D13 D14 1 0.01836 -0.00416 -0.00780 0.00875 0.10724 D15 D16 D17 D18 D19 1 0.07093 -0.02856 -0.06487 -0.13574 -0.17205 D20 D21 D22 D23 D24 1 0.01169 -0.01138 -0.00357 -0.01637 -0.03944 D25 D26 D27 D28 D29 1 -0.03163 0.00099 0.00429 -0.06611 0.06965 D30 D31 D32 D33 D34 1 -0.01005 -0.00476 -0.00146 -0.07185 0.06391 D35 D36 D37 D38 D39 1 -0.01580 0.05793 0.06123 -0.00917 0.12659 D40 D41 D42 D43 D44 1 0.04688 -0.06658 -0.06328 -0.13368 0.00208 D45 1 -0.07762 RFO step: Lambda0=1.096752619D-10 Lambda=-7.45299301D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209064 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61138 0.00002 0.00000 0.00001 0.00001 2.61139 R2 2.64078 0.00002 0.00000 0.00008 0.00008 2.64086 R3 2.08213 0.00000 0.00000 0.00002 0.00002 2.08216 R4 2.07653 0.00001 0.00000 0.00001 0.00001 2.07654 R5 4.00403 0.00000 0.00000 0.00090 0.00089 4.00492 R6 2.08011 0.00001 0.00000 0.00003 0.00003 2.08014 R7 2.61137 -0.00001 0.00000 -0.00001 -0.00001 2.61136 R8 2.07658 -0.00001 0.00000 0.00000 0.00000 2.07658 R9 4.00550 0.00000 0.00000 -0.00086 -0.00087 4.00463 R10 2.08012 -0.00001 0.00000 0.00001 0.00001 2.08012 R11 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R12 4.86923 0.00000 0.00000 -0.00069 -0.00069 4.86854 R13 4.86830 0.00000 0.00000 0.00060 0.00060 4.86890 R14 2.07907 0.00000 0.00000 0.00001 0.00001 2.07908 R15 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R16 2.61344 -0.00003 0.00000 -0.00012 -0.00012 2.61332 R17 2.07913 -0.00001 0.00000 -0.00006 -0.00006 2.07907 R18 2.07799 0.00000 0.00000 -0.00002 -0.00002 2.07797 R19 4.47632 0.00000 0.00000 -0.00004 -0.00004 4.47628 A1 2.11492 0.00000 0.00000 0.00012 0.00012 2.11504 A2 2.08829 -0.00001 0.00000 -0.00016 -0.00016 2.08813 A3 2.06639 0.00000 0.00000 0.00004 0.00004 2.06644 A4 2.09438 0.00001 0.00000 0.00001 0.00001 2.09439 A5 1.73341 -0.00001 0.00000 0.00050 0.00049 1.73390 A6 2.11610 0.00000 0.00000 -0.00003 -0.00003 2.11607 A7 2.00266 -0.00001 0.00000 0.00005 0.00004 2.00270 A8 2.09428 0.00000 0.00000 0.00004 0.00004 2.09432 A9 1.73433 0.00000 0.00000 -0.00035 -0.00035 1.73398 A10 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A11 2.00273 0.00000 0.00000 -0.00009 -0.00009 2.00264 A12 1.55070 0.00000 0.00000 0.00046 0.00046 1.55116 A13 2.11507 0.00000 0.00000 -0.00003 -0.00003 2.11504 A14 2.06636 0.00000 0.00000 0.00000 0.00000 2.06635 A15 2.08819 0.00000 0.00000 0.00003 0.00003 2.08822 A16 1.57448 0.00000 0.00000 -0.00056 -0.00056 1.57392 A17 1.58476 0.00000 0.00000 0.00116 0.00116 1.58591 A18 1.91910 0.00001 0.00000 -0.00027 -0.00028 1.91883 A19 1.38165 -0.00001 0.00000 -0.00198 -0.00198 1.37966 A20 1.32712 0.00000 0.00000 0.00235 0.00235 1.32947 A21 2.34798 0.00001 0.00000 -0.00002 -0.00003 2.34795 A22 2.01202 0.00000 0.00000 -0.00001 -0.00001 2.01201 A23 2.09414 0.00000 0.00000 0.00008 0.00008 2.09422 A24 2.09469 -0.00001 0.00000 -0.00020 -0.00020 2.09449 A25 1.91846 0.00001 0.00000 0.00039 0.00039 1.91885 A26 1.57339 0.00000 0.00000 0.00039 0.00039 1.57378 A27 1.58707 0.00000 0.00000 -0.00122 -0.00122 1.58585 A28 2.34776 0.00001 0.00000 0.00017 0.00016 2.34793 A29 1.37775 0.00000 0.00000 0.00182 0.00182 1.37957 A30 1.33185 0.00000 0.00000 -0.00244 -0.00244 1.32941 A31 0.76360 0.00000 0.00000 -0.00004 -0.00004 0.76356 A32 2.09417 0.00001 0.00000 0.00009 0.00009 2.09426 A33 2.09447 0.00000 0.00000 0.00009 0.00009 2.09456 A34 1.71952 0.00001 0.00000 0.00210 0.00210 1.72162 A35 2.01197 0.00000 0.00000 0.00000 0.00000 2.01196 A36 1.28816 -0.00001 0.00000 -0.00115 -0.00114 1.28702 A37 2.05881 0.00000 0.00000 -0.00163 -0.00164 2.05718 D1 2.95170 -0.00001 0.00000 -0.00053 -0.00053 2.95117 D2 1.04367 -0.00001 0.00000 -0.00071 -0.00071 1.04296 D3 -0.60384 -0.00001 0.00000 -0.00047 -0.00047 -0.60431 D4 -0.01074 0.00000 0.00000 -0.00057 -0.00057 -0.01130 D5 -1.91877 0.00000 0.00000 -0.00074 -0.00074 -1.91951 D6 2.71691 0.00000 0.00000 -0.00050 -0.00050 2.71641 D7 0.00078 0.00000 0.00000 -0.00083 -0.00083 -0.00005 D8 -2.96388 0.00000 0.00000 -0.00079 -0.00079 -2.96467 D9 2.96540 -0.00001 0.00000 -0.00082 -0.00082 2.96459 D10 0.00074 0.00000 0.00000 -0.00078 -0.00078 -0.00004 D11 -0.90896 0.00001 0.00000 0.00432 0.00432 -0.90464 D12 -3.04138 0.00001 0.00000 0.00397 0.00397 -3.03741 D13 1.22973 0.00001 0.00000 0.00398 0.00398 1.23371 D14 -2.95088 0.00000 0.00000 -0.00027 -0.00026 -2.95115 D15 0.01160 0.00000 0.00000 -0.00030 -0.00030 0.01129 D16 -1.04259 0.00001 0.00000 -0.00042 -0.00042 -1.04301 D17 1.91989 0.00000 0.00000 -0.00046 -0.00046 1.91943 D18 0.60457 0.00001 0.00000 -0.00009 -0.00009 0.60449 D19 -2.71613 0.00000 0.00000 -0.00013 -0.00013 -2.71626 D20 3.03364 0.00000 0.00000 0.00387 0.00387 3.03752 D21 -1.23741 0.00001 0.00000 0.00386 0.00386 -1.23355 D22 0.90065 0.00000 0.00000 0.00409 0.00409 0.90474 D23 0.91304 0.00000 0.00000 0.00382 0.00382 0.91686 D24 2.92517 0.00000 0.00000 0.00381 0.00381 2.92898 D25 -1.21995 0.00000 0.00000 0.00403 0.00403 -1.21592 D26 0.00485 0.00000 0.00000 -0.00491 -0.00491 -0.00005 D27 -0.04088 -0.00001 0.00000 -0.00736 -0.00736 -0.04824 D28 1.78959 0.00000 0.00000 -0.00411 -0.00411 1.78547 D29 -1.79725 0.00000 0.00000 -0.00367 -0.00367 -1.80093 D30 0.46025 0.00000 0.00000 -0.00396 -0.00397 0.45629 D31 0.05538 -0.00001 0.00000 -0.00725 -0.00725 0.04813 D32 0.00964 -0.00001 0.00000 -0.00970 -0.00970 -0.00006 D33 1.84011 0.00000 0.00000 -0.00646 -0.00646 1.83365 D34 -1.74673 -0.00001 0.00000 -0.00602 -0.00602 -1.75275 D35 0.51078 0.00000 0.00000 -0.00631 -0.00631 0.50447 D36 -1.78165 -0.00001 0.00000 -0.00406 -0.00406 -1.78571 D37 -1.82739 -0.00001 0.00000 -0.00651 -0.00651 -1.83390 D38 0.00308 0.00000 0.00000 -0.00327 -0.00327 -0.00018 D39 2.69943 -0.00001 0.00000 -0.00283 -0.00283 2.69660 D40 -1.32625 0.00000 0.00000 -0.00312 -0.00312 -1.32937 D41 1.80458 0.00000 0.00000 -0.00373 -0.00373 1.80085 D42 1.75884 -0.00001 0.00000 -0.00618 -0.00618 1.75266 D43 -2.69387 0.00000 0.00000 -0.00294 -0.00294 -2.69682 D44 0.00247 0.00000 0.00000 -0.00250 -0.00250 -0.00003 D45 2.25998 0.00000 0.00000 -0.00279 -0.00279 2.25718 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.008135 0.001800 NO RMS Displacement 0.002091 0.001200 NO Predicted change in Energy=-3.725921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100137 0.029665 0.195511 2 6 0 -0.191260 -0.058102 1.543475 3 6 0 2.482938 -0.008170 0.623443 4 6 0 1.421396 0.054305 -0.259049 5 1 0 1.606660 0.294417 -1.318320 6 1 0 3.503948 0.191583 0.269654 7 1 0 -1.219811 0.103396 1.894895 8 6 0 2.080490 1.728288 1.769564 9 1 0 2.902510 1.471164 2.454117 10 1 0 2.358683 2.372068 0.922612 11 6 0 0.773036 1.703905 2.219458 12 1 0 0.555141 1.427226 3.261766 13 1 0 0.011393 2.328280 1.730369 14 1 0 -0.705390 0.251324 -0.522837 15 1 0 2.423684 -0.604822 1.546566 16 1 0 0.443230 -0.641754 2.227913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381890 0.000000 3 C 2.421218 2.828478 0.000000 4 C 1.397483 2.421237 1.381871 0.000000 5 H 2.152067 3.398037 2.151712 1.101831 0.000000 6 H 3.408467 3.916570 1.098877 2.152997 2.476274 7 H 2.153045 1.098860 3.916552 3.408498 4.283710 8 C 3.047090 2.898819 2.119161 2.711437 3.437372 9 H 3.877178 3.569220 2.390781 3.400361 4.158754 10 H 3.334150 3.576787 2.402181 2.765294 3.147053 11 C 2.711500 2.119312 2.898660 3.047055 3.898392 12 H 3.400313 2.390782 3.568965 3.877041 4.833853 13 H 2.765375 2.402252 3.576706 3.334195 3.996997 14 H 1.101830 2.151678 3.398047 2.152119 2.445450 15 H 2.761665 2.671487 1.100754 2.167781 3.111869 16 H 2.167758 1.100765 2.671359 2.761573 3.847824 6 7 8 9 10 6 H 0.000000 7 H 4.996307 0.000000 8 C 2.576320 3.680756 0.000000 9 H 2.602102 4.379160 1.100201 0.000000 10 H 2.548038 4.347163 1.099624 1.858193 0.000000 11 C 3.680589 2.576511 1.382909 2.154969 2.154654 12 H 4.378928 2.602176 2.154993 2.482814 3.101150 13 H 4.347080 2.548145 2.154690 3.101132 2.482774 14 H 4.283706 2.476275 3.898416 4.833963 3.996926 15 H 1.852495 3.727996 2.368737 2.315738 3.042272 16 H 3.727898 1.852526 2.916813 3.250176 3.802090 11 12 13 14 15 11 C 0.000000 12 H 1.100198 0.000000 13 H 1.099615 1.858154 0.000000 14 H 3.437428 4.158714 3.147136 0.000000 15 H 2.916786 3.250013 3.802108 3.847923 0.000000 16 H 2.368745 2.315611 3.042225 3.111839 2.094706 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 1.255499 -0.698205 -0.286625 2 6 0 0.384324 -1.414122 0.512211 3 6 0 0.383035 1.414356 0.512242 4 6 0 1.254876 0.699277 -0.286583 5 1 0 1.842735 1.223505 -1.057062 6 1 0 0.271043 2.498230 0.370102 7 1 0 0.273256 -2.498076 0.370083 8 6 0 -1.456328 0.690879 -0.252067 9 1 0 -2.001360 1.240598 0.529720 10 1 0 -1.301394 1.240837 -1.191596 11 6 0 -1.455773 -0.692029 -0.252059 12 1 0 -2.000205 -1.242216 0.529813 13 1 0 -1.300431 -1.241937 -1.191540 14 1 0 1.843769 -1.221944 -1.057122 15 1 0 0.088927 1.047387 1.507478 16 1 0 0.089859 -1.047319 1.507414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765893 3.8581020 2.4540218 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 125.0021902191 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= 8.788251 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427521 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070872 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025940 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037711 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037602 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.595D-04 DiagD=F ESCF= 3.037506 Diff=-0.967D-04 RMSDP= 0.438D-04. It= 8 PL= 0.334D-04 DiagD=F ESCF= 3.037531 Diff= 0.256D-04 RMSDP= 0.331D-04. 3-point extrapolation. It= 9 PL= 0.200D-04 DiagD=F ESCF= 3.037526 Diff=-0.541D-05 RMSDP= 0.636D-04. It= 10 PL= 0.652D-04 DiagD=F ESCF= 3.037521 Diff=-0.524D-05 RMSDP= 0.419D-04. It= 11 PL= 0.246D-04 DiagD=F ESCF= 3.037530 Diff= 0.955D-05 RMSDP= 0.316D-04. It= 12 PL= 0.155D-04 DiagD=F ESCF= 3.037525 Diff=-0.493D-05 RMSDP= 0.670D-04. 3-point extrapolation. It= 13 PL= 0.267D-05 DiagD=F ESCF= 3.037511 Diff=-0.140D-04 RMSDP= 0.758D-05. It= 14 PL= 0.194D-05 DiagD=F ESCF= 3.037520 Diff= 0.880D-05 RMSDP= 0.555D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037519 Diff=-0.117D-05 RMSDP= 0.119D-04. It= 16 PL= 0.689D-06 DiagD=F ESCF= 3.037518 Diff=-0.442D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.450D-06 DiagD=F ESCF= 3.037519 Diff= 0.249D-06 RMSDP= 0.996D-06. It= 18 PL= 0.421D-06 DiagD=F ESCF= 3.037519 Diff= 0.152D-07 RMSDP= 0.686D-06. It= 19 PL= 0.212D-06 DiagD=F ESCF= 3.037519 Diff=-0.236D-07 RMSDP= 0.520D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= 3.037519 Diff=-0.134D-08 RMSDP= 0.394D-06. 3-point extrapolation. It= 21 PL= 0.114D-06 DiagD=F ESCF= 3.037519 Diff=-0.773D-09 RMSDP= 0.116D-05. It= 22 PL= 0.502D-06 DiagD=F ESCF= 3.037519 Diff=-0.259D-09 RMSDP= 0.444D-06. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.037519 Diff= 0.534D-09 RMSDP= 0.335D-06. It= 24 PL= 0.972D-07 DiagD=F ESCF= 3.037519 Diff=-0.557D-09 RMSDP= 0.892D-06. It= 25 PL= 0.390D-07 DiagD=F ESCF= 3.037519 Diff=-0.233D-08 RMSDP= 0.383D-07. Energy= 0.111628938620 NIter= 26. Dipole moment= -0.214608 -0.000084 0.049785 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009157 -0.000006511 0.000022354 2 6 0.000021676 -0.000005473 -0.000026598 3 6 0.000010971 -0.000004937 -0.000009584 4 6 -0.000033039 -0.000004527 0.000006348 5 1 0.000000227 0.000003699 0.000003007 6 1 0.000002437 -0.000001898 0.000002021 7 1 -0.000004532 0.000000393 0.000003122 8 6 0.000012569 0.000010543 -0.000005370 9 1 0.000004935 -0.000001558 -0.000000244 10 1 0.000005732 0.000000063 -0.000000151 11 6 -0.000022568 0.000000122 0.000010566 12 1 0.000001000 0.000001999 0.000006879 13 1 -0.000004182 0.000000687 -0.000003884 14 1 0.000007563 0.000002728 -0.000004310 15 1 -0.000002710 0.000001540 -0.000001157 16 1 -0.000009236 0.000003131 -0.000002998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033039 RMS 0.000009738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024546 RMS 0.000004965 Search for a saddle point. Step number 39 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- -0.09740 0.00098 0.00701 0.00968 0.01148 Eigenvalues --- 0.01283 0.01440 0.01969 0.02059 0.02419 Eigenvalues --- 0.02551 0.02971 0.03175 0.03835 0.03999 Eigenvalues --- 0.04825 0.05289 0.06051 0.06350 0.06723 Eigenvalues --- 0.07610 0.08446 0.08833 0.09452 0.09519 Eigenvalues --- 0.10531 0.15192 0.18614 0.30672 0.30998 Eigenvalues --- 0.31132 0.31881 0.33143 0.34071 0.35216 Eigenvalues --- 0.35980 0.39591 0.40433 0.44671 0.55672 Eigenvalues --- 0.57288 0.701171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14159 0.14996 0.00194 -0.01376 0.47439 R6 R7 R8 R9 R10 1 0.00381 -0.08628 -0.01727 0.49512 0.00139 R11 R12 R13 R14 R15 1 0.00363 0.25108 0.20876 -0.00089 -0.00109 R16 R17 R18 R19 A1 1 -0.15478 -0.00190 -0.00269 0.14098 0.01428 A2 A3 A4 A5 A6 1 0.00429 -0.02454 0.03136 0.00691 0.06498 A7 A8 A9 A10 A11 1 0.00944 0.05259 -0.02490 0.04907 -0.01256 A12 A13 A14 A15 A16 1 -0.09210 -0.00388 -0.05373 0.05335 -0.05848 A17 A18 A19 A20 A21 1 -0.07036 0.00404 -0.05737 -0.05406 -0.01216 A22 A23 A24 A25 A26 1 -0.01889 0.03581 0.03287 -0.03609 -0.04373 A27 A28 A29 A30 A31 1 -0.05194 -0.04640 -0.03745 -0.04527 -0.03111 A32 A33 A34 A35 A36 1 0.02417 0.04048 -0.01309 -0.01017 -0.04179 A37 D1 D2 D3 D4 1 -0.07271 -0.12262 0.01639 0.17772 -0.08104 D5 D6 D7 D8 D9 1 0.05796 0.21930 0.03204 0.05421 -0.00622 D10 D11 D12 D13 D14 1 0.01595 -0.01141 -0.01052 0.00098 0.10011 D15 D16 D17 D18 D19 1 0.06691 -0.03360 -0.06681 -0.14815 -0.18135 D20 D21 D22 D23 D24 1 0.01760 -0.00311 0.00286 -0.01366 -0.03436 D25 D26 D27 D28 D29 1 -0.02840 0.00253 0.00871 -0.06460 0.07197 D30 D31 D32 D33 D34 1 -0.00940 -0.00738 -0.00120 -0.07451 0.06205 D35 D36 D37 D38 D39 1 -0.01931 0.05554 0.06172 -0.01160 0.12497 D40 D41 D42 D43 D44 1 0.04361 -0.06680 -0.06062 -0.13393 0.00264 D45 1 -0.07873 RFO step: Lambda0=9.276623913D-11 Lambda=-1.18916658D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61139 -0.00002 0.00000 -0.00003 -0.00003 2.61136 R2 2.64086 -0.00002 0.00000 -0.00005 -0.00005 2.64081 R3 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R4 2.07654 0.00001 0.00000 0.00002 0.00002 2.07657 R5 4.00492 0.00000 0.00000 -0.00015 -0.00015 4.00477 R6 2.08014 -0.00001 0.00000 -0.00003 -0.00003 2.08011 R7 2.61136 0.00000 0.00000 0.00001 0.00001 2.61137 R8 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 R9 4.00463 0.00001 0.00000 0.00012 0.00012 4.00476 R10 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 R11 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R12 4.86854 0.00000 0.00000 0.00012 0.00012 4.86866 R13 4.86890 0.00000 0.00000 -0.00018 -0.00018 4.86872 R14 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 R15 2.07799 0.00000 0.00000 0.00000 0.00000 2.07798 R16 2.61332 0.00002 0.00000 0.00006 0.00006 2.61337 R17 2.07907 0.00001 0.00000 0.00002 0.00002 2.07909 R18 2.07797 0.00001 0.00000 0.00002 0.00002 2.07799 R19 4.47628 0.00000 0.00000 -0.00003 -0.00003 4.47625 A1 2.11504 0.00001 0.00000 0.00002 0.00002 2.11506 A2 2.08813 0.00001 0.00000 0.00008 0.00008 2.08822 A3 2.06644 -0.00001 0.00000 -0.00011 -0.00011 2.06633 A4 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A5 1.73390 0.00000 0.00000 0.00003 0.00003 1.73393 A6 2.11607 0.00001 0.00000 0.00004 0.00004 2.11611 A7 2.00270 -0.00001 0.00000 -0.00005 -0.00005 2.00265 A8 2.09432 0.00001 0.00000 0.00006 0.00006 2.09438 A9 1.73398 0.00000 0.00000 -0.00006 -0.00006 1.73392 A10 2.11615 -0.00001 0.00000 -0.00006 -0.00006 2.11608 A11 2.00264 0.00000 0.00000 0.00002 0.00002 2.00266 A12 1.55116 0.00000 0.00000 -0.00001 -0.00001 1.55115 A13 2.11504 0.00000 0.00000 0.00002 0.00002 2.11505 A14 2.06635 0.00000 0.00000 0.00002 0.00002 2.06637 A15 2.08822 0.00000 0.00000 -0.00004 -0.00004 2.08817 A16 1.57392 0.00000 0.00000 -0.00004 -0.00004 1.57387 A17 1.58591 0.00000 0.00000 -0.00005 -0.00005 1.58587 A18 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A19 1.37966 0.00000 0.00000 -0.00004 -0.00004 1.37963 A20 1.32947 0.00000 0.00000 -0.00005 -0.00005 1.32942 A21 2.34795 0.00000 0.00000 0.00000 0.00000 2.34795 A22 2.01201 0.00000 0.00000 -0.00006 -0.00006 2.01196 A23 2.09422 0.00000 0.00000 0.00001 0.00001 2.09423 A24 2.09449 0.00000 0.00000 0.00008 0.00008 2.09456 A25 1.91885 -0.00001 0.00000 -0.00002 -0.00002 1.91883 A26 1.57378 0.00000 0.00000 0.00013 0.00013 1.57392 A27 1.58585 0.00000 0.00000 0.00001 0.00001 1.58586 A28 2.34793 0.00000 0.00000 0.00001 0.00001 2.34793 A29 1.37957 0.00000 0.00000 0.00011 0.00011 1.37968 A30 1.32941 0.00000 0.00000 0.00000 0.00000 1.32942 A31 0.76356 0.00000 0.00000 0.00001 0.00001 0.76356 A32 2.09426 0.00000 0.00000 -0.00004 -0.00004 2.09423 A33 2.09456 0.00000 0.00000 -0.00002 -0.00002 2.09454 A34 1.72162 0.00000 0.00000 0.00000 0.00000 1.72162 A35 2.01196 0.00000 0.00000 0.00000 0.00000 2.01197 A36 1.28702 0.00000 0.00000 0.00012 0.00012 1.28713 A37 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 D1 2.95117 0.00000 0.00000 0.00000 0.00000 2.95117 D2 1.04296 0.00000 0.00000 0.00003 0.00003 1.04299 D3 -0.60431 0.00000 0.00000 -0.00007 -0.00007 -0.60438 D4 -0.01130 0.00000 0.00000 0.00007 0.00007 -0.01123 D5 -1.91951 0.00001 0.00000 0.00010 0.00010 -1.91941 D6 2.71641 0.00000 0.00000 0.00000 0.00000 2.71640 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 -2.96467 0.00000 0.00000 0.00011 0.00011 -2.96457 D9 2.96459 0.00000 0.00000 0.00000 0.00000 2.96458 D10 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D11 -0.90464 0.00000 0.00000 -0.00002 -0.00002 -0.90466 D12 -3.03741 0.00000 0.00000 -0.00003 -0.00003 -3.03744 D13 1.23371 0.00000 0.00000 -0.00004 -0.00004 1.23367 D14 -2.95115 0.00000 0.00000 0.00001 0.00001 -2.95114 D15 0.01129 0.00000 0.00000 -0.00004 -0.00004 0.01125 D16 -1.04301 0.00000 0.00000 0.00001 0.00001 -1.04300 D17 1.91943 0.00000 0.00000 -0.00004 -0.00004 1.91939 D18 0.60449 0.00000 0.00000 -0.00005 -0.00005 0.60443 D19 -2.71626 0.00000 0.00000 -0.00011 -0.00011 -2.71636 D20 3.03752 0.00000 0.00000 -0.00004 -0.00004 3.03748 D21 -1.23355 -0.00001 0.00000 -0.00010 -0.00010 -1.23365 D22 0.90474 -0.00001 0.00000 -0.00003 -0.00003 0.90471 D23 0.91686 0.00000 0.00000 0.00003 0.00003 0.91689 D24 2.92898 0.00000 0.00000 -0.00003 -0.00003 2.92895 D25 -1.21592 0.00000 0.00000 0.00004 0.00004 -1.21588 D26 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D27 -0.04824 0.00000 0.00000 0.00002 0.00002 -0.04822 D28 1.78547 0.00000 0.00000 0.00016 0.00016 1.78563 D29 -1.80093 0.00000 0.00000 0.00003 0.00003 -1.80090 D30 0.45629 0.00000 0.00000 0.00002 0.00002 0.45631 D31 0.04813 0.00000 0.00000 0.00001 0.00001 0.04814 D32 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D33 1.83365 0.00000 0.00000 0.00015 0.00015 1.83380 D34 -1.75275 0.00000 0.00000 0.00002 0.00002 -1.75273 D35 0.50447 0.00000 0.00000 0.00001 0.00001 0.50448 D36 -1.78571 0.00000 0.00000 0.00006 0.00006 -1.78564 D37 -1.83390 0.00000 0.00000 0.00006 0.00006 -1.83383 D38 -0.00018 0.00000 0.00000 0.00020 0.00020 0.00002 D39 2.69660 0.00000 0.00000 0.00007 0.00007 2.69668 D40 -1.32937 0.00000 0.00000 0.00007 0.00007 -1.32930 D41 1.80085 0.00000 0.00000 0.00001 0.00001 1.80086 D42 1.75266 0.00000 0.00000 0.00001 0.00001 1.75266 D43 -2.69682 0.00000 0.00000 0.00015 0.00015 -2.69667 D44 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D45 2.25718 0.00000 0.00000 0.00001 0.00001 2.25720 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-5.899465D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,11) 2.1193 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,8) 2.1192 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R12 R(6,8) 2.5763 -DE/DX = 0.0 ! ! R13 R(7,11) 2.5765 -DE/DX = 0.0 ! ! R14 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R16 R(8,11) 1.3829 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R19 R(11,16) 2.3687 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1829 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6413 -DE/DX = 0.0 ! ! A3 A(4,1,14) 118.3981 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.9996 -DE/DX = 0.0 ! ! A5 A(1,2,11) 99.3452 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2416 -DE/DX = 0.0 ! ! A7 A(7,2,16) 114.7465 -DE/DX = 0.0 ! ! A8 A(4,3,6) 119.9955 -DE/DX = 0.0 ! ! A9 A(4,3,8) 99.3496 -DE/DX = 0.0 ! ! A10 A(4,3,15) 121.2464 -DE/DX = 0.0 ! ! A11 A(6,3,15) 114.743 -DE/DX = 0.0 ! ! A12 A(8,3,15) 88.8751 -DE/DX = 0.0 ! ! A13 A(1,4,3) 121.1828 -DE/DX = 0.0 ! ! A14 A(1,4,5) 118.3932 -DE/DX = 0.0 ! ! A15 A(3,4,5) 119.646 -DE/DX = 0.0 ! ! A16 A(3,8,9) 90.1788 -DE/DX = 0.0 ! ! A17 A(3,8,10) 90.8662 -DE/DX = 0.0 ! ! A18 A(3,8,11) 109.9407 -DE/DX = 0.0 ! ! A19 A(6,8,9) 79.0489 -DE/DX = 0.0 ! ! A20 A(6,8,10) 76.1732 -DE/DX = 0.0 ! ! A21 A(6,8,11) 134.5277 -DE/DX = 0.0 ! ! A22 A(9,8,10) 115.2798 -DE/DX = 0.0 ! ! A23 A(9,8,11) 119.99 -DE/DX = 0.0 ! ! A24 A(10,8,11) 120.0053 -DE/DX = 0.0 ! ! A25 A(2,11,8) 109.9421 -DE/DX = 0.0 ! ! A26 A(2,11,12) 90.171 -DE/DX = 0.0 ! ! A27 A(2,11,13) 90.8627 -DE/DX = 0.0 ! ! A28 A(7,11,8) 134.5263 -DE/DX = 0.0 ! ! A29 A(7,11,12) 79.0437 -DE/DX = 0.0 ! ! A30 A(7,11,13) 76.1697 -DE/DX = 0.0 ! ! A31 A(7,11,16) 43.7487 -DE/DX = 0.0 ! ! A32 A(8,11,12) 119.9924 -DE/DX = 0.0 ! ! A33 A(8,11,13) 120.0095 -DE/DX = 0.0 ! ! A34 A(8,11,16) 98.6418 -DE/DX = 0.0 ! ! A35 A(12,11,13) 115.277 -DE/DX = 0.0 ! ! A36 A(12,11,16) 73.7406 -DE/DX = 0.0 ! ! A37 A(13,11,16) 117.8675 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) 169.0894 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 59.7574 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -34.6243 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -0.6476 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) -109.9796 -DE/DX = 0.0 ! ! D6 D(14,1,2,16) 155.6387 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0028 -DE/DX = 0.0 ! ! D8 D(2,1,4,5) -169.8633 -DE/DX = 0.0 ! ! D9 D(14,1,4,3) 169.8582 -DE/DX = 0.0 ! ! D10 D(14,1,4,5) -0.0022 -DE/DX = 0.0 ! ! D11 D(1,2,11,8) -51.832 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) -174.0307 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) 70.6863 -DE/DX = 0.0 ! ! D14 D(6,3,4,1) -169.0883 -DE/DX = 0.0 ! ! D15 D(6,3,4,5) 0.6471 -DE/DX = 0.0 ! ! D16 D(8,3,4,1) -59.7599 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 109.9754 -DE/DX = 0.0 ! ! D18 D(15,3,4,1) 34.6345 -DE/DX = 0.0 ! ! D19 D(15,3,4,5) -155.6301 -DE/DX = 0.0 ! ! D20 D(4,3,8,9) 174.037 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -70.6771 -DE/DX = 0.0 ! ! D22 D(4,3,8,11) 51.8379 -DE/DX = 0.0 ! ! D23 D(15,3,8,9) 52.5321 -DE/DX = 0.0 ! ! D24 D(15,3,8,10) 167.8181 -DE/DX = 0.0 ! ! D25 D(15,3,8,11) -69.667 -DE/DX = 0.0 ! ! D26 D(3,8,11,2) -0.0029 -DE/DX = 0.0 ! ! D27 D(3,8,11,7) -2.764 -DE/DX = 0.0 ! ! D28 D(3,8,11,12) 102.3 -DE/DX = 0.0 ! ! D29 D(3,8,11,13) -103.1855 -DE/DX = 0.0 ! ! D30 D(3,8,11,16) 26.1433 -DE/DX = 0.0 ! ! D31 D(6,8,11,2) 2.7575 -DE/DX = 0.0 ! ! D32 D(6,8,11,7) -0.0035 -DE/DX = 0.0 ! ! D33 D(6,8,11,12) 105.0604 -DE/DX = 0.0 ! ! D34 D(6,8,11,13) -100.4251 -DE/DX = 0.0 ! ! D35 D(6,8,11,16) 28.9037 -DE/DX = 0.0 ! ! D36 D(9,8,11,2) -102.3134 -DE/DX = 0.0 ! ! D37 D(9,8,11,7) -105.0745 -DE/DX = 0.0 ! ! D38 D(9,8,11,12) -0.0105 -DE/DX = 0.0 ! ! D39 D(9,8,11,13) 154.504 -DE/DX = 0.0 ! ! D40 D(9,8,11,16) -76.1672 -DE/DX = 0.0 ! ! D41 D(10,8,11,2) 103.1809 -DE/DX = 0.0 ! ! D42 D(10,8,11,7) 100.4199 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -154.5161 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) -0.0016 -DE/DX = 0.0 ! ! D45 D(10,8,11,16) 129.3272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100137 0.029665 0.195511 2 6 0 -0.191260 -0.058102 1.543475 3 6 0 2.482938 -0.008170 0.623443 4 6 0 1.421396 0.054305 -0.259049 5 1 0 1.606660 0.294417 -1.318320 6 1 0 3.503948 0.191583 0.269654 7 1 0 -1.219811 0.103396 1.894895 8 6 0 2.080490 1.728288 1.769564 9 1 0 2.902510 1.471164 2.454117 10 1 0 2.358683 2.372068 0.922612 11 6 0 0.773036 1.703905 2.219458 12 1 0 0.555141 1.427226 3.261766 13 1 0 0.011393 2.328280 1.730369 14 1 0 -0.705390 0.251324 -0.522837 15 1 0 2.423684 -0.604822 1.546566 16 1 0 0.443230 -0.641754 2.227913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381890 0.000000 3 C 2.421218 2.828478 0.000000 4 C 1.397483 2.421237 1.381871 0.000000 5 H 2.152067 3.398037 2.151712 1.101831 0.000000 6 H 3.408467 3.916570 1.098877 2.152997 2.476274 7 H 2.153045 1.098860 3.916552 3.408498 4.283710 8 C 3.047090 2.898819 2.119161 2.711437 3.437372 9 H 3.877178 3.569220 2.390781 3.400361 4.158754 10 H 3.334150 3.576787 2.402181 2.765294 3.147053 11 C 2.711500 2.119312 2.898660 3.047055 3.898392 12 H 3.400313 2.390782 3.568965 3.877041 4.833853 13 H 2.765375 2.402252 3.576706 3.334195 3.996997 14 H 1.101830 2.151678 3.398047 2.152119 2.445450 15 H 2.761665 2.671487 1.100754 2.167781 3.111869 16 H 2.167758 1.100765 2.671359 2.761573 3.847824 6 7 8 9 10 6 H 0.000000 7 H 4.996307 0.000000 8 C 2.576320 3.680756 0.000000 9 H 2.602102 4.379160 1.100201 0.000000 10 H 2.548038 4.347163 1.099624 1.858193 0.000000 11 C 3.680589 2.576511 1.382909 2.154969 2.154654 12 H 4.378928 2.602176 2.154993 2.482814 3.101150 13 H 4.347080 2.548145 2.154690 3.101132 2.482774 14 H 4.283706 2.476275 3.898416 4.833963 3.996926 15 H 1.852495 3.727996 2.368737 2.315738 3.042272 16 H 3.727898 1.852526 2.916813 3.250176 3.802090 11 12 13 14 15 11 C 0.000000 12 H 1.100198 0.000000 13 H 1.099615 1.858154 0.000000 14 H 3.437428 4.158714 3.147136 0.000000 15 H 2.916786 3.250013 3.802108 3.847923 0.000000 16 H 2.368745 2.315611 3.042225 3.111839 2.094706 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 1.255499 -0.698205 -0.286625 2 6 0 0.384324 -1.414122 0.512211 3 6 0 0.383035 1.414356 0.512242 4 6 0 1.254876 0.699277 -0.286583 5 1 0 1.842735 1.223505 -1.057062 6 1 0 0.271043 2.498230 0.370102 7 1 0 0.273256 -2.498076 0.370083 8 6 0 -1.456328 0.690879 -0.252067 9 1 0 -2.001360 1.240598 0.529720 10 1 0 -1.301394 1.240837 -1.191596 11 6 0 -1.455773 -0.692029 -0.252059 12 1 0 -2.000205 -1.242216 0.529813 13 1 0 -1.300431 -1.241937 -1.191540 14 1 0 1.843769 -1.221944 -1.057122 15 1 0 0.088927 1.047387 1.507478 16 1 0 0.089859 -1.047319 1.507414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765893 3.8581020 2.4540218 ********************************************************************** 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 -- -1.36484 -1.17077 -1.10546 -0.89142 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45569 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165089 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169116 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165105 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897628 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 0.897614 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895384 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892007 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212155 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895390 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 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 0.892005 0.000000 0.000000 0.000000 14 H 0.000000 0.878542 0.000000 0.000000 15 H 0.000000 0.000000 0.890069 0.000000 16 H 0.000000 0.000000 0.000000 0.890071 Mulliken atomic charges: 1 1 C -0.165089 2 C -0.169149 3 C -0.169116 4 C -0.165105 5 H 0.121461 6 H 0.102372 7 H 0.102386 8 C -0.212138 9 H 0.104616 10 H 0.107993 11 C -0.212155 12 H 0.104610 13 H 0.107995 14 H 0.121458 15 H 0.109931 16 H 0.109929 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043630 2 C 0.043166 3 C 0.043187 4 C -0.043644 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.000471 9 H 0.000000 10 H 0.000000 11 C 0.000450 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|21-Mar-2011|0||# opt=(calcfc,ts ,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,0.100 1367789,0.0296649678,0.1955112347|C,-0.1912600614,-0.058101541,1.54347 47584|C,2.48293784,-0.0081702761,0.6234430779|C,1.4213958943,0.0543054 057,-0.2590489867|H,1.6066603942,0.2944167966,-1.3183196568|H,3.503947 9363,0.1915829779,0.2696538181|H,-1.2198106884,0.1033955309,1.89489483 38|C,2.0804899239,1.7282877525,1.7695641344|H,2.902509679,1.4711637228 ,2.454116772|H,2.3586834196,2.372067635,0.9226116445|C,0.7730355461,1. 7039045458,2.2194582665|H,0.5551413734,1.4272263927,3.2617663448|H,0.0 113925531,2.3282801611,1.7303693658|H,-0.7053896156,0.25132372,-0.5228 367367|H,2.4236836789,-0.6048222595,1.5465656241|H,0.4432303775,-0.641 7536322,2.2279131952||Version=IA32W-G03RevE.01|State=1-A|HF=0.1116289| RMSD=0.000e+000|RMSF=9.738e-006|Thermal=0.|Dipole=0.062937,0.0958848,0 .188096|PG=C01 [X(C6H10)]||@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 17:30:02 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Lab\New folder (2)\ts_bicyclic_optfreq_AM1.chk Charge = 0 Multiplicity = 1 C,0,0.1001367789,0.0296649678,0.1955112347 C,0,-0.1912600614,-0.058101541,1.5434747584 C,0,2.48293784,-0.0081702761,0.6234430779 C,0,1.4213958943,0.0543054057,-0.2590489867 H,0,1.6066603942,0.2944167966,-1.3183196568 H,0,3.5039479363,0.1915829779,0.2696538181 H,0,-1.2198106884,0.1033955309,1.8948948338 C,0,2.0804899239,1.7282877525,1.7695641344 H,0,2.902509679,1.4711637228,2.454116772 H,0,2.3586834196,2.372067635,0.9226116445 C,0,0.7730355461,1.7039045458,2.2194582665 H,0,0.5551413734,1.4272263927,3.2617663448 H,0,0.0113925531,2.3282801611,1.7303693658 H,0,-0.7053896156,0.25132372,-0.5228367367 H,0,2.4236836789,-0.6048222595,1.5465656241 H,0,0.4432303775,-0.6417536322,2.2279131952 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.1193 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(3,8) 2.1192 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(6,8) 2.5763 calculate D2E/DX2 analytically ! ! R13 R(7,11) 2.5765 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.3829 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R19 R(11,16) 2.3687 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1829 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.6413 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 118.3981 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.9996 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 99.3452 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.2416 calculate D2E/DX2 analytically ! ! A7 A(7,2,16) 114.7465 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 119.9955 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 99.3496 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 121.2464 calculate D2E/DX2 analytically ! ! A11 A(6,3,15) 114.743 calculate D2E/DX2 analytically ! ! A12 A(8,3,15) 88.8751 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 121.1828 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 118.3932 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 119.646 calculate D2E/DX2 analytically ! ! A16 A(3,8,9) 90.1788 calculate D2E/DX2 analytically ! ! A17 A(3,8,10) 90.8662 calculate D2E/DX2 analytically ! ! A18 A(3,8,11) 109.9407 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 79.0489 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 76.1732 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 134.5277 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 115.2798 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 119.99 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 120.0053 calculate D2E/DX2 analytically ! ! A25 A(2,11,8) 109.9421 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 90.171 calculate D2E/DX2 analytically ! ! A27 A(2,11,13) 90.8627 calculate D2E/DX2 analytically ! ! A28 A(7,11,8) 134.5263 calculate D2E/DX2 analytically ! ! A29 A(7,11,12) 79.0437 calculate D2E/DX2 analytically ! ! A30 A(7,11,13) 76.1697 calculate D2E/DX2 analytically ! ! A31 A(7,11,16) 43.7487 calculate D2E/DX2 analytically ! ! A32 A(8,11,12) 119.9924 calculate D2E/DX2 analytically ! ! A33 A(8,11,13) 120.0095 calculate D2E/DX2 analytically ! ! A34 A(8,11,16) 98.6418 calculate D2E/DX2 analytically ! ! A35 A(12,11,13) 115.277 calculate D2E/DX2 analytically ! ! A36 A(12,11,16) 73.7406 calculate D2E/DX2 analytically ! ! A37 A(13,11,16) 117.8675 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) 169.0894 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 59.7574 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -34.6243 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) -0.6476 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) -109.9796 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,16) 155.6387 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0028 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,5) -169.8633 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,3) 169.8582 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,5) -0.0022 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,8) -51.832 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) -174.0307 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) 70.6863 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,1) -169.0883 calculate D2E/DX2 analytically ! ! D15 D(6,3,4,5) 0.6471 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,1) -59.7599 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 109.9754 calculate D2E/DX2 analytically ! ! D18 D(15,3,4,1) 34.6345 calculate D2E/DX2 analytically ! ! D19 D(15,3,4,5) -155.6301 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,9) 174.037 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -70.6771 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,11) 51.8379 calculate D2E/DX2 analytically ! ! D23 D(15,3,8,9) 52.5321 calculate D2E/DX2 analytically ! ! D24 D(15,3,8,10) 167.8181 calculate D2E/DX2 analytically ! ! D25 D(15,3,8,11) -69.667 calculate D2E/DX2 analytically ! ! D26 D(3,8,11,2) -0.0029 calculate D2E/DX2 analytically ! ! D27 D(3,8,11,7) -2.764 calculate D2E/DX2 analytically ! ! D28 D(3,8,11,12) 102.3 calculate D2E/DX2 analytically ! ! D29 D(3,8,11,13) -103.1855 calculate D2E/DX2 analytically ! ! D30 D(3,8,11,16) 26.1433 calculate D2E/DX2 analytically ! ! D31 D(6,8,11,2) 2.7575 calculate D2E/DX2 analytically ! ! D32 D(6,8,11,7) -0.0035 calculate D2E/DX2 analytically ! ! D33 D(6,8,11,12) 105.0604 calculate D2E/DX2 analytically ! ! D34 D(6,8,11,13) -100.4251 calculate D2E/DX2 analytically ! ! D35 D(6,8,11,16) 28.9037 calculate D2E/DX2 analytically ! ! D36 D(9,8,11,2) -102.3134 calculate D2E/DX2 analytically ! ! D37 D(9,8,11,7) -105.0745 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,12) -0.0105 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,13) 154.504 calculate D2E/DX2 analytically ! ! D40 D(9,8,11,16) -76.1672 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,2) 103.1809 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,7) 100.4199 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -154.5161 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) -0.0016 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,16) 129.3272 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100137 0.029665 0.195511 2 6 0 -0.191260 -0.058102 1.543475 3 6 0 2.482938 -0.008170 0.623443 4 6 0 1.421396 0.054305 -0.259049 5 1 0 1.606660 0.294417 -1.318320 6 1 0 3.503948 0.191583 0.269654 7 1 0 -1.219811 0.103396 1.894895 8 6 0 2.080490 1.728288 1.769564 9 1 0 2.902510 1.471164 2.454117 10 1 0 2.358683 2.372068 0.922612 11 6 0 0.773036 1.703905 2.219458 12 1 0 0.555141 1.427226 3.261766 13 1 0 0.011393 2.328280 1.730369 14 1 0 -0.705390 0.251324 -0.522837 15 1 0 2.423684 -0.604822 1.546566 16 1 0 0.443230 -0.641754 2.227913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381890 0.000000 3 C 2.421218 2.828478 0.000000 4 C 1.397483 2.421237 1.381871 0.000000 5 H 2.152067 3.398037 2.151712 1.101831 0.000000 6 H 3.408467 3.916570 1.098877 2.152997 2.476274 7 H 2.153045 1.098860 3.916552 3.408498 4.283710 8 C 3.047090 2.898819 2.119161 2.711437 3.437372 9 H 3.877178 3.569220 2.390781 3.400361 4.158754 10 H 3.334150 3.576787 2.402181 2.765294 3.147053 11 C 2.711500 2.119312 2.898660 3.047055 3.898392 12 H 3.400313 2.390782 3.568965 3.877041 4.833853 13 H 2.765375 2.402252 3.576706 3.334195 3.996997 14 H 1.101830 2.151678 3.398047 2.152119 2.445450 15 H 2.761665 2.671487 1.100754 2.167781 3.111869 16 H 2.167758 1.100765 2.671359 2.761573 3.847824 6 7 8 9 10 6 H 0.000000 7 H 4.996307 0.000000 8 C 2.576320 3.680756 0.000000 9 H 2.602102 4.379160 1.100201 0.000000 10 H 2.548038 4.347163 1.099624 1.858193 0.000000 11 C 3.680589 2.576511 1.382909 2.154969 2.154654 12 H 4.378928 2.602176 2.154993 2.482814 3.101150 13 H 4.347080 2.548145 2.154690 3.101132 2.482774 14 H 4.283706 2.476275 3.898416 4.833963 3.996926 15 H 1.852495 3.727996 2.368737 2.315738 3.042272 16 H 3.727898 1.852526 2.916813 3.250176 3.802090 11 12 13 14 15 11 C 0.000000 12 H 1.100198 0.000000 13 H 1.099615 1.858154 0.000000 14 H 3.437428 4.158714 3.147136 0.000000 15 H 2.916786 3.250013 3.802108 3.847923 0.000000 16 H 2.368745 2.315611 3.042225 3.111839 2.094706 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 1.255499 -0.698205 -0.286625 2 6 0 0.384324 -1.414122 0.512211 3 6 0 0.383035 1.414356 0.512242 4 6 0 1.254876 0.699277 -0.286583 5 1 0 1.842735 1.223505 -1.057062 6 1 0 0.271043 2.498230 0.370102 7 1 0 0.273256 -2.498076 0.370083 8 6 0 -1.456328 0.690879 -0.252067 9 1 0 -2.001360 1.240598 0.529720 10 1 0 -1.301394 1.240837 -1.191596 11 6 0 -1.455773 -0.692029 -0.252059 12 1 0 -2.000205 -1.242216 0.529813 13 1 0 -1.300431 -1.241937 -1.191540 14 1 0 1.843769 -1.221944 -1.057122 15 1 0 0.088927 1.047387 1.507478 16 1 0 0.089859 -1.047319 1.507414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765893 3.8581020 2.4540218 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 125.0021902191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: H:\Lab\New folder (2)\ts_bicyclic_optfreq_AM1.chk 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, 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= 0.694D+00 DiagD=T ESCF= 8.788172 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427501 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070866 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025940 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.544D-03 DiagD=F ESCF= 3.037710 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037602 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037506 Diff=-0.963D-04 RMSDP= 0.436D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037531 Diff= 0.255D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037526 Diff=-0.537D-05 RMSDP= 0.633D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037521 Diff=-0.522D-05 RMSDP= 0.418D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037530 Diff= 0.950D-05 RMSDP= 0.315D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037525 Diff=-0.490D-05 RMSDP= 0.667D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037511 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037520 Diff= 0.874D-05 RMSDP= 0.554D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.037519 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.687D-06 DiagD=F ESCF= 3.037518 Diff=-0.441D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.449D-06 DiagD=F ESCF= 3.037519 Diff= 0.249D-06 RMSDP= 0.994D-06. It= 18 PL= 0.421D-06 DiagD=F ESCF= 3.037519 Diff= 0.152D-07 RMSDP= 0.685D-06. It= 19 PL= 0.212D-06 DiagD=F ESCF= 3.037519 Diff=-0.235D-07 RMSDP= 0.519D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= 3.037519 Diff=-0.133D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.114D-06 DiagD=F ESCF= 3.037519 Diff=-0.754D-09 RMSDP= 0.117D-05. It= 22 PL= 0.499D-06 DiagD=F ESCF= 3.037519 Diff=-0.254D-09 RMSDP= 0.442D-06. It= 23 PL= 0.127D-06 DiagD=F ESCF= 3.037519 Diff= 0.508D-09 RMSDP= 0.334D-06. It= 24 PL= 0.976D-07 DiagD=F ESCF= 3.037519 Diff=-0.553D-09 RMSDP= 0.791D-06. It= 25 PL= 0.319D-07 DiagD=F ESCF= 3.037519 Diff=-0.189D-08 RMSDP= 0.610D-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= 45 J= 7 Difference= 8.9663621637D-05 Max difference between analytic and numerical forces: I= 23 Difference= 9.1193094755D-05 Energy= 0.111628938620 NIter= 26. Dipole moment= -0.214608 -0.000085 0.049785 ********************************************************************** 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 -- -1.36484 -1.17077 -1.10546 -0.89142 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45569 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165089 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169116 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165105 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897628 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 0.897614 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895384 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892007 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212155 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895390 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 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 0.892005 0.000000 0.000000 0.000000 14 H 0.000000 0.878542 0.000000 0.000000 15 H 0.000000 0.000000 0.890069 0.000000 16 H 0.000000 0.000000 0.000000 0.890071 Mulliken atomic charges: 1 1 C -0.165089 2 C -0.169149 3 C -0.169116 4 C -0.165105 5 H 0.121461 6 H 0.102372 7 H 0.102386 8 C -0.212138 9 H 0.104616 10 H 0.107993 11 C -0.212155 12 H 0.104610 13 H 0.107995 14 H 0.121458 15 H 0.109931 16 H 0.109929 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043630 2 C 0.043166 3 C 0.043187 4 C -0.043644 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.000471 9 H 0.000000 10 H 0.000000 11 C 0.000451 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.168870 2 C -0.032870 3 C -0.032802 4 C -0.168935 5 H 0.101548 6 H 0.067304 7 H 0.067312 8 C -0.129089 9 H 0.064633 10 H 0.052439 11 C -0.129077 12 H 0.064624 13 H 0.052436 14 H 0.101553 15 H 0.044912 16 H 0.044927 Sum of APT charges= 0.00005 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067317 2 C 0.079369 3 C 0.079414 4 C -0.067387 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.012017 9 H 0.000000 10 H 0.000000 11 C -0.012016 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00005 Full mass-weighted force constant matrix: Low frequencies --- -955.6157 -6.7393 -6.1561 -1.7361 0.0514 0.3165 Low frequencies --- 0.8326 146.7749 246.7292 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3302385 1.4118401 1.2383979 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.6157 146.7745 246.7292 Red. masses -- 6.2268 1.9521 4.8566 Frc consts -- 3.3503 0.0248 0.1742 IR Inten -- 5.6198 0.2705 0.3426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 2 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 3 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 4 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 5 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 6 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 7 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 8 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 9 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 10 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.20 0.27 0.02 11 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 12 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 13 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.19 0.27 -0.02 14 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 15 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 16 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.2537 389.6333 421.9973 Red. masses -- 2.8217 2.8255 2.0638 Frc consts -- 0.1232 0.2527 0.2165 IR Inten -- 0.4630 0.0434 2.4987 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 2 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 3 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 5 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 6 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 7 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 8 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 9 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 10 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 11 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 12 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 13 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 14 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 15 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 16 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 7 8 9 A A A Frequencies -- 505.9533 629.6233 685.2593 Red. masses -- 3.5556 2.0823 1.0991 Frc consts -- 0.5363 0.4864 0.3041 IR Inten -- 0.8545 0.5518 1.2969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 2 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 3 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 4 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 5 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 6 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 7 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 8 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 9 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 10 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 11 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 12 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 13 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 14 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 15 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 16 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 10 11 12 A A A Frequencies -- 729.3108 816.7982 876.0276 Red. masses -- 1.1441 1.2530 1.0229 Frc consts -- 0.3585 0.4925 0.4625 IR Inten -- 20.3217 0.3713 0.3635 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 2 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 5 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 6 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 7 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 8 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 9 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 10 1 0.01 -0.01 -0.02 0.04 0.02 0.04 0.09 0.42 0.26 11 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 12 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 13 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 14 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 15 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 16 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.1509 923.0223 938.3170 Red. masses -- 1.2155 1.1517 1.0718 Frc consts -- 0.6011 0.5781 0.5560 IR Inten -- 2.3131 29.1904 0.9507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 2 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 3 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 4 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 5 1 0.08 0.02 0.07 -0.38 -0.05 -0.32 -0.01 0.02 0.03 6 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 7 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 8 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 9 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 10 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 12 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 13 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 14 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 15 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.05 0.00 0.02 16 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.0396 992.5576 1046.2872 Red. masses -- 1.4586 1.2840 1.0832 Frc consts -- 0.8322 0.7453 0.6986 IR Inten -- 4.6521 2.4560 1.3713 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 2 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 3 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 4 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 6 1 -0.15 -0.02 -0.06 -0.27 0.11 0.42 -0.27 -0.06 -0.16 7 1 0.15 -0.02 0.06 -0.27 -0.11 0.42 0.27 -0.06 0.16 8 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 9 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 10 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 12 1 -0.01 0.02 0.00 -0.12 0.03 -0.05 -0.32 0.06 -0.17 13 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.27 0.12 -0.11 14 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 15 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 16 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.5187 1100.5650 1101.0566 Red. masses -- 1.5747 1.2072 1.3595 Frc consts -- 1.0993 0.8615 0.9710 IR Inten -- 0.1027 35.1822 0.1152 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 2 6 0.04 0.09 0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 3 6 -0.04 0.09 -0.05 0.06 0.01 0.04 0.06 0.06 0.03 4 6 -0.01 -0.06 0.08 0.00 0.01 -0.03 -0.02 -0.04 0.02 5 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 6 1 -0.21 0.11 0.36 -0.25 -0.04 -0.12 -0.39 0.00 0.01 7 1 0.21 0.11 -0.36 -0.28 0.04 -0.12 0.37 0.00 -0.02 8 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.01 0.03 9 1 0.12 0.04 0.06 -0.30 -0.09 -0.15 -0.29 -0.10 -0.14 10 1 0.20 0.01 0.04 -0.34 -0.10 -0.11 -0.32 -0.05 -0.08 11 6 0.04 -0.01 0.01 0.05 0.00 0.02 -0.08 0.01 -0.02 12 1 -0.12 0.04 -0.06 -0.32 0.09 -0.16 0.26 -0.09 0.12 13 1 -0.20 0.01 -0.04 -0.36 0.11 -0.11 0.29 -0.04 0.07 14 1 0.01 -0.21 0.02 0.01 -0.04 0.00 0.00 -0.14 0.04 15 1 0.37 -0.22 -0.02 -0.33 -0.04 -0.10 -0.26 -0.19 -0.15 16 1 -0.37 -0.22 0.02 -0.35 0.06 -0.11 0.23 -0.18 0.14 22 23 24 A A A Frequencies -- 1170.4173 1208.1868 1267.8663 Red. masses -- 1.4782 1.1964 1.1693 Frc consts -- 1.1931 1.0290 1.1074 IR Inten -- 0.0805 0.2401 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 2 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 3 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 4 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 5 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 6 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 7 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 8 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 9 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 10 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 11 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 13 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 14 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 15 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 16 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.5737 1370.7819 1393.0552 Red. masses -- 1.1951 1.2504 1.1028 Frc consts -- 1.2901 1.3843 1.2609 IR Inten -- 0.0216 0.4078 0.7623 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 2 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 3 6 -0.02 0.02 0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 4 6 0.04 0.02 -0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 5 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 0.03 -0.12 -0.03 6 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.21 -0.02 -0.40 7 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.21 -0.03 0.40 8 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 9 1 0.08 0.39 -0.16 0.02 -0.25 0.17 -0.02 -0.18 0.13 10 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.17 -0.10 11 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 12 1 0.08 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.18 -0.13 13 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 -0.07 -0.17 0.10 14 1 0.09 0.13 -0.10 0.14 0.18 -0.13 -0.03 -0.12 0.03 15 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.39 -0.09 16 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.39 0.09 28 29 30 A A A Frequencies -- 1395.4414 1484.0977 1540.7853 Red. masses -- 1.1155 1.8379 3.8018 Frc consts -- 1.2798 2.3850 5.3176 IR Inten -- 0.2631 0.9769 3.6615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 2 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 3 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 4 6 0.01 -0.02 -0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 5 1 -0.02 0.07 0.02 -0.09 0.07 0.12 -0.12 0.05 0.05 6 1 -0.11 0.01 0.19 -0.20 -0.03 0.43 -0.21 0.00 0.09 7 1 0.11 0.01 -0.19 -0.20 0.03 0.43 -0.21 0.00 0.09 8 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 9 1 -0.03 -0.35 0.26 -0.05 0.04 -0.10 0.08 -0.11 0.33 10 1 0.16 -0.37 -0.21 -0.08 0.04 0.04 0.28 -0.12 -0.18 11 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 12 1 0.03 -0.35 -0.26 -0.05 -0.04 -0.10 0.08 0.11 0.33 13 1 -0.16 -0.37 0.21 -0.08 -0.04 0.04 0.28 0.12 -0.18 14 1 0.02 0.07 -0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 15 1 -0.08 0.19 0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 16 1 0.08 0.19 -0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1689.6128 1720.4914 3144.4837 Red. masses -- 6.6536 8.8715 1.0978 Frc consts -- 11.1913 15.4723 6.3957 IR Inten -- 3.8791 0.0628 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 0.20 0.19 -0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 3 6 -0.20 0.19 0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 4 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 5 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 6 1 0.04 0.16 -0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 7 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 8 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 9 1 0.05 0.02 0.02 0.13 0.03 -0.14 -0.25 0.26 0.34 10 1 0.01 0.01 0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 11 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 12 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 0.25 0.26 -0.34 13 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 14 1 0.05 0.36 0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 15 1 -0.06 -0.21 0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.16 16 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 -0.05 0.06 0.16 34 35 36 A A A Frequencies -- 3149.1338 3150.5589 3174.0293 Red. masses -- 1.0937 1.0912 1.1085 Frc consts -- 6.3902 6.3816 6.5796 IR Inten -- 3.0496 0.8386 7.6403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 0.14 0.13 -0.18 -0.19 -0.17 0.25 -0.03 -0.03 0.04 6 1 0.04 -0.30 0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 7 1 0.04 0.30 0.02 0.04 0.27 0.02 -0.01 -0.05 -0.01 8 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 9 1 0.02 -0.03 -0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 10 1 0.00 0.02 -0.02 0.02 0.07 -0.12 0.05 0.22 -0.33 11 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 12 1 0.02 0.03 -0.03 -0.08 -0.08 0.11 0.28 0.30 -0.40 13 1 0.00 -0.02 -0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 14 1 0.14 -0.13 -0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 15 1 -0.16 -0.18 0.52 0.14 0.16 -0.46 0.00 0.00 -0.02 16 1 -0.16 0.18 0.53 -0.14 0.15 0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.4055 3183.2156 3187.1251 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4429 6.4828 6.2885 IR Inten -- 12.2255 42.2018 18.3105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 2 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 0.04 0.04 -0.05 6 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 7 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 9 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 10 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.09 0.28 -0.49 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 12 1 0.00 0.01 -0.01 0.05 0.05 -0.07 -0.19 -0.18 0.28 13 1 0.00 -0.02 -0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 14 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.05 15 1 -0.08 -0.08 0.26 0.07 0.07 -0.22 0.02 0.02 -0.06 16 1 0.08 -0.08 -0.26 0.07 -0.07 -0.22 0.02 -0.02 -0.06 40 41 42 A A A Frequencies -- 3195.9643 3198.0239 3198.5709 Red. masses -- 1.0516 1.0550 1.0507 Frc consts -- 6.3283 6.3572 6.3336 IR Inten -- 1.4116 4.4437 41.5210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.03 0.01 3 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 6 1 -0.05 0.45 -0.06 -0.07 0.62 -0.09 -0.04 0.37 -0.05 7 1 0.05 0.44 0.06 -0.06 -0.60 -0.08 0.04 0.41 0.06 8 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 9 1 0.15 -0.15 -0.22 -0.05 0.05 0.07 -0.18 0.17 0.26 10 1 -0.05 -0.17 0.30 0.01 0.03 -0.07 0.06 0.18 -0.33 11 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 12 1 -0.15 -0.15 0.23 -0.03 -0.03 0.05 0.18 0.18 -0.26 13 1 0.06 -0.17 -0.31 0.01 -0.02 -0.04 -0.06 0.19 0.33 14 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 15 1 -0.07 -0.10 0.24 -0.09 -0.13 0.30 -0.06 -0.09 0.21 16 1 0.07 -0.10 -0.24 -0.08 0.12 0.28 0.07 -0.10 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 412.36248 467.77955 735.42183 X 0.99964 -0.00018 -0.02692 Y 0.00018 1.00000 -0.00001 Z 0.02692 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11777 Rotational constants (GHZ): 4.37659 3.85810 2.45402 1 imaginary frequencies ignored. Zero-point vibrational energy 371803.5 (Joules/Mol) 88.86318 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.18 354.99 391.71 560.59 607.16 (Kelvin) 727.95 905.89 985.93 1049.31 1175.19 1260.41 1318.14 1328.02 1350.03 1415.81 1428.07 1505.37 1566.13 1583.47 1584.17 1683.97 1738.31 1824.17 1947.49 1972.25 2004.29 2007.73 2135.28 2216.84 2430.97 2475.40 4524.21 4530.90 4532.95 4566.71 4567.26 4579.93 4585.56 4598.27 4601.24 4602.02 Zero-point correction= 0.141612 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112350 Sum of electronic and zero-point Energies= 0.253241 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.889 76.579 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.927 10.997 Vibration 1 0.617 1.906 2.714 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.582 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.210244D-51 -51.677276 -118.991325 Total V=0 0.288277D+14 13.459809 30.992356 Vib (Bot) 0.533521D-64 -64.272848 -147.993702 Vib (Bot) 1 0.138277D+01 0.140751 0.324091 Vib (Bot) 2 0.792255D+00 -0.101135 -0.232872 Vib (Bot) 3 0.709040D+00 -0.149329 -0.343843 Vib (Bot) 4 0.460890D+00 -0.336402 -0.774595 Vib (Bot) 5 0.415455D+00 -0.381476 -0.878380 Vib (Bot) 6 0.323118D+00 -0.490639 -1.129737 Vib (V=0) 0.731539D+01 0.864237 1.989980 Vib (V=0) 1 0.197039D+01 0.294553 0.678234 Vib (V=0) 2 0.143684D+01 0.157408 0.362446 Vib (V=0) 3 0.136760D+01 0.135961 0.313061 Vib (V=0) 4 0.118001D+01 0.071887 0.165527 Vib (V=0) 5 0.115008D+01 0.060728 0.139831 Vib (V=0) 6 0.109532D+01 0.039541 0.091046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134826D+06 5.129775 11.811743 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009282 -0.000006501 0.000022203 2 6 0.000021727 -0.000005352 -0.000026449 3 6 0.000011026 -0.000004819 -0.000009422 4 6 -0.000033240 -0.000004523 0.000006308 5 1 0.000000229 0.000003690 0.000003004 6 1 0.000002434 -0.000001903 0.000002019 7 1 -0.000004534 0.000000391 0.000003124 8 6 0.000012703 0.000010408 -0.000005498 9 1 0.000004940 -0.000001540 -0.000000232 10 1 0.000005733 0.000000084 -0.000000139 11 6 -0.000022752 0.000000005 0.000010560 12 1 0.000001008 0.000002016 0.000006885 13 1 -0.000004174 0.000000705 -0.000003877 14 1 0.000007563 0.000002720 -0.000004309 15 1 -0.000002704 0.000001519 -0.000001172 16 1 -0.000009242 0.000003102 -0.000003004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033240 RMS 0.000009746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024656 RMS 0.000004970 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07393 0.00098 0.00720 0.01108 0.01296 Eigenvalues --- 0.01501 0.01512 0.01848 0.02095 0.02169 Eigenvalues --- 0.02301 0.02512 0.02884 0.03003 0.04105 Eigenvalues --- 0.04557 0.05290 0.05685 0.05910 0.06386 Eigenvalues --- 0.06622 0.07191 0.07936 0.09191 0.11510 Eigenvalues --- 0.11628 0.12552 0.15338 0.28089 0.30915 Eigenvalues --- 0.32145 0.34621 0.34663 0.35426 0.35844 Eigenvalues --- 0.36189 0.36569 0.37407 0.46715 0.59076 Eigenvalues --- 0.60081 0.713971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12650 0.12709 0.00122 -0.02199 0.48985 R6 R7 R8 R9 R10 1 -0.00804 -0.12471 -0.02370 0.50871 -0.00610 R11 R12 R13 R14 R15 1 0.00137 0.21698 0.21432 -0.00489 -0.00377 R16 R17 R18 R19 A1 1 -0.13788 -0.00486 -0.00356 0.08169 0.01416 A2 A3 A4 A5 A6 1 0.01989 -0.03605 0.05930 0.01880 0.05477 A7 A8 A9 A10 A11 1 0.00027 0.06079 0.00199 0.03225 0.00122 A12 A13 A14 A15 A16 1 -0.10981 0.01534 -0.03921 0.02300 -0.05765 A17 A18 A19 A20 A21 1 -0.05853 -0.01340 -0.05762 -0.04580 -0.02559 A22 A23 A24 A25 A26 1 -0.01824 0.04146 0.02910 -0.02372 -0.05218 A27 A28 A29 A30 A31 1 -0.05529 -0.03595 -0.05369 -0.04094 -0.03426 A32 A33 A34 A35 A36 1 0.04289 0.02698 0.00151 -0.01645 -0.04882 A37 D1 D2 D3 D4 1 -0.07248 -0.12556 -0.00242 0.19692 -0.10882 D5 D6 D7 D8 D9 1 0.01432 0.21366 0.02293 0.02633 0.01190 D10 D11 D12 D13 D14 1 0.01530 0.01698 -0.00175 0.01622 0.12590 D15 D16 D17 D18 D19 1 0.11625 -0.01768 -0.02733 -0.14015 -0.14980 D20 D21 D22 D23 D24 1 0.00565 -0.01427 -0.01156 -0.00741 -0.02732 D25 D26 D27 D28 D29 1 -0.02461 -0.00175 0.00715 -0.06191 0.07039 D30 D31 D32 D33 D34 1 -0.00699 -0.00919 -0.00029 -0.06935 0.06294 D35 D36 D37 D38 D39 1 -0.01444 0.05908 0.06798 -0.00107 0.13122 D40 D41 D42 D43 D44 1 0.05384 -0.06989 -0.06099 -0.13005 0.00225 D45 1 -0.07513 Angle between quadratic step and forces= 71.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61139 -0.00002 0.00000 -0.00003 -0.00003 2.61137 R2 2.64086 -0.00002 0.00000 -0.00005 -0.00005 2.64081 R3 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R4 2.07654 0.00001 0.00000 0.00003 0.00003 2.07657 R5 4.00492 0.00000 0.00000 -0.00015 -0.00015 4.00477 R6 2.08014 -0.00001 0.00000 -0.00002 -0.00002 2.08012 R7 2.61136 0.00000 0.00000 0.00001 0.00001 2.61137 R8 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 R9 4.00463 0.00001 0.00000 0.00013 0.00013 4.00477 R10 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 R11 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R12 4.86854 0.00000 0.00000 0.00018 0.00018 4.86871 R13 4.86890 0.00000 0.00000 -0.00018 -0.00018 4.86871 R14 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 R15 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R16 2.61332 0.00002 0.00000 0.00005 0.00005 2.61337 R17 2.07907 0.00001 0.00000 0.00001 0.00001 2.07909 R18 2.07797 0.00001 0.00000 0.00001 0.00001 2.07799 R19 4.47628 0.00000 0.00000 0.00005 0.00005 4.47633 A1 2.11504 0.00001 0.00000 0.00002 0.00002 2.11506 A2 2.08813 0.00001 0.00000 0.00005 0.00005 2.08819 A3 2.06644 -0.00001 0.00000 -0.00008 -0.00008 2.06635 A4 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09437 A5 1.73390 0.00000 0.00000 0.00002 0.00002 1.73392 A6 2.11607 0.00001 0.00000 0.00004 0.00004 2.11610 A7 2.00270 -0.00001 0.00000 -0.00006 -0.00006 2.00265 A8 2.09432 0.00001 0.00000 0.00006 0.00006 2.09437 A9 1.73398 0.00000 0.00000 -0.00006 -0.00006 1.73392 A10 2.11615 -0.00001 0.00000 -0.00004 -0.00004 2.11610 A11 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A12 1.55116 0.00000 0.00000 -0.00003 -0.00003 1.55114 A13 2.11504 0.00000 0.00000 0.00002 0.00002 2.11506 A14 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A15 2.08822 0.00000 0.00000 -0.00003 -0.00003 2.08819 A16 1.57392 0.00000 0.00000 -0.00002 -0.00002 1.57389 A17 1.58591 0.00000 0.00000 -0.00004 -0.00004 1.58587 A18 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A19 1.37966 0.00000 0.00000 -0.00001 -0.00001 1.37965 A20 1.32947 0.00000 0.00000 -0.00005 -0.00005 1.32943 A21 2.34795 0.00000 0.00000 -0.00001 -0.00001 2.34794 A22 2.01201 0.00000 0.00000 -0.00004 -0.00004 2.01197 A23 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A24 2.09449 0.00000 0.00000 0.00005 0.00005 2.09454 A25 1.91885 -0.00001 0.00000 -0.00001 -0.00001 1.91884 A26 1.57378 0.00000 0.00000 0.00011 0.00011 1.57389 A27 1.58585 0.00000 0.00000 0.00002 0.00002 1.58587 A28 2.34793 0.00000 0.00000 0.00001 0.00001 2.34794 A29 1.37957 0.00000 0.00000 0.00008 0.00008 1.37965 A30 1.32941 0.00000 0.00000 0.00001 0.00001 1.32943 A31 0.76356 0.00000 0.00000 0.00000 0.00000 0.76356 A32 2.09426 0.00000 0.00000 -0.00004 -0.00004 2.09422 A33 2.09456 0.00000 0.00000 -0.00002 -0.00002 2.09454 A34 1.72162 0.00000 0.00000 0.00000 0.00000 1.72162 A35 2.01196 0.00000 0.00000 0.00001 0.00001 2.01197 A36 1.28702 0.00000 0.00000 0.00010 0.00010 1.28712 A37 2.05718 0.00000 0.00000 0.00001 0.00001 2.05718 D1 2.95117 0.00000 0.00000 -0.00001 -0.00001 2.95116 D2 1.04296 0.00000 0.00000 0.00003 0.00003 1.04299 D3 -0.60431 0.00000 0.00000 -0.00011 -0.00011 -0.60442 D4 -0.01130 0.00000 0.00000 0.00009 0.00009 -0.01121 D5 -1.91951 0.00001 0.00000 0.00013 0.00013 -1.91937 D6 2.71641 0.00000 0.00000 -0.00001 -0.00001 2.71639 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 -2.96467 0.00000 0.00000 0.00012 0.00012 -2.96455 D9 2.96459 0.00000 0.00000 -0.00004 -0.00004 2.96455 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 -0.90464 0.00000 0.00000 -0.00004 -0.00004 -0.90468 D12 -3.03741 0.00000 0.00000 -0.00005 -0.00005 -3.03745 D13 1.23371 0.00000 0.00000 -0.00006 -0.00006 1.23365 D14 -2.95115 0.00000 0.00000 -0.00001 -0.00001 -2.95116 D15 0.01129 0.00000 0.00000 -0.00008 -0.00008 0.01121 D16 -1.04301 0.00000 0.00000 0.00001 0.00001 -1.04299 D17 1.91943 0.00000 0.00000 -0.00006 -0.00006 1.91937 D18 0.60449 0.00000 0.00000 -0.00006 -0.00006 0.60442 D19 -2.71626 0.00000 0.00000 -0.00014 -0.00014 -2.71639 D20 3.03752 0.00000 0.00000 -0.00006 -0.00006 3.03745 D21 -1.23355 -0.00001 0.00000 -0.00010 -0.00010 -1.23365 D22 0.90474 -0.00001 0.00000 -0.00006 -0.00006 0.90468 D23 0.91686 0.00000 0.00000 -0.00001 -0.00001 0.91685 D24 2.92898 0.00000 0.00000 -0.00005 -0.00005 2.92893 D25 -1.21592 0.00000 0.00000 -0.00001 -0.00001 -1.21592 D26 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D27 -0.04824 0.00000 0.00000 0.00006 0.00006 -0.04818 D28 1.78547 0.00000 0.00000 0.00016 0.00016 1.78563 D29 -1.80093 0.00000 0.00000 0.00005 0.00005 -1.80088 D30 0.45629 0.00000 0.00000 0.00005 0.00005 0.45633 D31 0.04813 0.00000 0.00000 0.00005 0.00005 0.04818 D32 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D33 1.83365 0.00000 0.00000 0.00017 0.00017 1.83382 D34 -1.75275 0.00000 0.00000 0.00005 0.00005 -1.75269 D35 0.50447 0.00000 0.00000 0.00005 0.00005 0.50451 D36 -1.78571 0.00000 0.00000 0.00007 0.00007 -1.78563 D37 -1.83390 0.00000 0.00000 0.00008 0.00008 -1.83382 D38 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D39 2.69660 0.00000 0.00000 0.00007 0.00007 2.69667 D40 -1.32937 0.00000 0.00000 0.00007 0.00007 -1.32930 D41 1.80085 0.00000 0.00000 0.00003 0.00003 1.80088 D42 1.75266 0.00000 0.00000 0.00004 0.00004 1.75270 D43 -2.69682 0.00000 0.00000 0.00014 0.00014 -2.69667 D44 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D45 2.25718 0.00000 0.00000 0.00002 0.00002 2.25721 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-5.496786D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,11) 2.1193 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,8) 2.1192 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R12 R(6,8) 2.5763 -DE/DX = 0.0 ! ! R13 R(7,11) 2.5765 -DE/DX = 0.0 ! ! R14 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R16 R(8,11) 1.3829 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R19 R(11,16) 2.3687 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1829 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6413 -DE/DX = 0.0 ! ! A3 A(4,1,14) 118.3981 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.9996 -DE/DX = 0.0 ! ! A5 A(1,2,11) 99.3452 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2416 -DE/DX = 0.0 ! ! A7 A(7,2,16) 114.7465 -DE/DX = 0.0 ! ! A8 A(4,3,6) 119.9955 -DE/DX = 0.0 ! ! A9 A(4,3,8) 99.3496 -DE/DX = 0.0 ! ! A10 A(4,3,15) 121.2464 -DE/DX = 0.0 ! ! A11 A(6,3,15) 114.743 -DE/DX = 0.0 ! ! A12 A(8,3,15) 88.8751 -DE/DX = 0.0 ! ! A13 A(1,4,3) 121.1828 -DE/DX = 0.0 ! ! A14 A(1,4,5) 118.3932 -DE/DX = 0.0 ! ! A15 A(3,4,5) 119.646 -DE/DX = 0.0 ! ! A16 A(3,8,9) 90.1788 -DE/DX = 0.0 ! ! A17 A(3,8,10) 90.8662 -DE/DX = 0.0 ! ! A18 A(3,8,11) 109.9407 -DE/DX = 0.0 ! ! A19 A(6,8,9) 79.0489 -DE/DX = 0.0 ! ! A20 A(6,8,10) 76.1732 -DE/DX = 0.0 ! ! A21 A(6,8,11) 134.5277 -DE/DX = 0.0 ! ! A22 A(9,8,10) 115.2798 -DE/DX = 0.0 ! ! A23 A(9,8,11) 119.99 -DE/DX = 0.0 ! ! A24 A(10,8,11) 120.0053 -DE/DX = 0.0 ! ! A25 A(2,11,8) 109.9421 -DE/DX = 0.0 ! ! A26 A(2,11,12) 90.171 -DE/DX = 0.0 ! ! A27 A(2,11,13) 90.8627 -DE/DX = 0.0 ! ! A28 A(7,11,8) 134.5263 -DE/DX = 0.0 ! ! A29 A(7,11,12) 79.0437 -DE/DX = 0.0 ! ! A30 A(7,11,13) 76.1697 -DE/DX = 0.0 ! ! A31 A(7,11,16) 43.7487 -DE/DX = 0.0 ! ! A32 A(8,11,12) 119.9924 -DE/DX = 0.0 ! ! A33 A(8,11,13) 120.0095 -DE/DX = 0.0 ! ! A34 A(8,11,16) 98.6418 -DE/DX = 0.0 ! ! A35 A(12,11,13) 115.277 -DE/DX = 0.0 ! ! A36 A(12,11,16) 73.7406 -DE/DX = 0.0 ! ! A37 A(13,11,16) 117.8675 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) 169.0894 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 59.7574 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -34.6243 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -0.6476 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) -109.9796 -DE/DX = 0.0 ! ! D6 D(14,1,2,16) 155.6387 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0028 -DE/DX = 0.0 ! ! D8 D(2,1,4,5) -169.8633 -DE/DX = 0.0 ! ! D9 D(14,1,4,3) 169.8582 -DE/DX = 0.0 ! ! D10 D(14,1,4,5) -0.0022 -DE/DX = 0.0 ! ! D11 D(1,2,11,8) -51.832 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) -174.0307 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) 70.6863 -DE/DX = 0.0 ! ! D14 D(6,3,4,1) -169.0883 -DE/DX = 0.0 ! ! D15 D(6,3,4,5) 0.6471 -DE/DX = 0.0 ! ! D16 D(8,3,4,1) -59.7599 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 109.9754 -DE/DX = 0.0 ! ! D18 D(15,3,4,1) 34.6345 -DE/DX = 0.0 ! ! D19 D(15,3,4,5) -155.6301 -DE/DX = 0.0 ! ! D20 D(4,3,8,9) 174.037 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -70.6771 -DE/DX = 0.0 ! ! D22 D(4,3,8,11) 51.8379 -DE/DX = 0.0 ! ! D23 D(15,3,8,9) 52.5321 -DE/DX = 0.0 ! ! D24 D(15,3,8,10) 167.8181 -DE/DX = 0.0 ! ! D25 D(15,3,8,11) -69.667 -DE/DX = 0.0 ! ! D26 D(3,8,11,2) -0.0029 -DE/DX = 0.0 ! ! D27 D(3,8,11,7) -2.764 -DE/DX = 0.0 ! ! D28 D(3,8,11,12) 102.3 -DE/DX = 0.0 ! ! D29 D(3,8,11,13) -103.1855 -DE/DX = 0.0 ! ! D30 D(3,8,11,16) 26.1433 -DE/DX = 0.0 ! ! D31 D(6,8,11,2) 2.7575 -DE/DX = 0.0 ! ! D32 D(6,8,11,7) -0.0035 -DE/DX = 0.0 ! ! D33 D(6,8,11,12) 105.0604 -DE/DX = 0.0 ! ! D34 D(6,8,11,13) -100.4251 -DE/DX = 0.0 ! ! D35 D(6,8,11,16) 28.9037 -DE/DX = 0.0 ! ! D36 D(9,8,11,2) -102.3134 -DE/DX = 0.0 ! ! D37 D(9,8,11,7) -105.0745 -DE/DX = 0.0 ! ! D38 D(9,8,11,12) -0.0105 -DE/DX = 0.0 ! ! D39 D(9,8,11,13) 154.504 -DE/DX = 0.0 ! ! D40 D(9,8,11,16) -76.1672 -DE/DX = 0.0 ! ! D41 D(10,8,11,2) 103.1809 -DE/DX = 0.0 ! ! D42 D(10,8,11,7) 100.4199 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -154.5161 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) -0.0016 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 17:30:07 2011.