Entering Link 1 = C:\G03W\l1.exe PID= 2092. 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 26-Feb-2009 ****************************************** %chk=hemal_dielsalder_tsberny_fconce_am1 %mem=750Mb %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 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=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=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=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=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; ----------------------------- HF/3-21G TS(Berny) fconce AM1 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 1 B4 4 A3 3 D2 0 H 4 B5 1 A4 2 D3 0 H 3 B6 1 A5 4 D4 0 H 2 B7 1 A6 4 D5 0 C 3 B8 1 A7 4 D6 0 H 9 B9 3 A8 1 D7 0 H 9 B10 3 A9 1 D8 0 C 2 B11 1 A10 4 D9 0 H 12 B12 2 A11 1 D10 0 H 12 B13 2 A12 1 D11 0 H 2 B14 1 A13 4 D12 0 H 3 B15 1 A14 4 D13 0 Variables: B1 1.51385 B2 2.38701 B3 1.31925 B4 1.07224 B5 1.07224 B6 1.08183 B7 1.08183 B8 2.09867 B9 1.08439 B10 1.0827 B11 2.2 B12 1.08439 B13 1.0827 B14 1.07 B15 1.07 A1 79.44633 A2 114.64601 A3 124.04147 A4 124.04148 A5 142.26787 A6 112.11356 A7 100.41996 A8 114.66155 A9 114.85085 A10 108.01322 A11 109.25797 A12 109.47138 A13 108.01638 A14 90.81312 D1 -0.00919 D2 -179.99481 D3 -179.99671 D4 -0.01498 D5 179.99109 D6 120.72398 D7 147.26301 D8 -87.00415 D9 57.98549 D10 -175.85456 D11 66.26734 D12 -58.00294 D13 -126.25518 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3193 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0818 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5138 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0818 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.0987 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(7,9) 2.5144 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.5597 calculate D2E/DX2 analytically ! ! R16 R(9,16) 2.6954 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0844 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(12,15) 2.7203 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.646 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.3125 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0415 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 112.1136 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 108.0132 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 108.0164 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 110.5202 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 110.5188 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 112.1135 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.1293 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 108.0177 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 110.5191 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 114.646 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 124.0415 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.3125 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 114.6615 calculate D2E/DX2 analytically ! ! A17 A(3,9,11) 114.8509 calculate D2E/DX2 analytically ! ! A18 A(3,9,12) 98.1623 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 102.392 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 101.0979 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 123.253 calculate D2E/DX2 analytically ! ! A22 A(7,9,16) 39.4902 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.8327 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.6365 calculate D2E/DX2 analytically ! ! A25 A(10,9,16) 100.54 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 110.3999 calculate D2E/DX2 analytically ! ! A27 A(11,9,16) 136.3521 calculate D2E/DX2 analytically ! ! A28 A(12,9,16) 88.8492 calculate D2E/DX2 analytically ! ! A29 A(2,12,9) 109.217 calculate D2E/DX2 analytically ! ! A30 A(2,12,13) 109.258 calculate D2E/DX2 analytically ! ! A31 A(2,12,14) 109.4712 calculate D2E/DX2 analytically ! ! A32 A(9,12,13) 110.6358 calculate D2E/DX2 analytically ! ! A33 A(9,12,14) 110.4001 calculate D2E/DX2 analytically ! ! A34 A(9,12,15) 97.8568 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 107.8328 calculate D2E/DX2 analytically ! ! A36 A(13,12,15) 97.2463 calculate D2E/DX2 analytically ! ! A37 A(14,12,15) 131.4762 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.9911 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 57.9855 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -58.0029 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 0.0013 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -122.0043 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 122.0072 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0157 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.9967 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9948 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0072 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -54.7149 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -175.8546 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 66.2673 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) -177.6968 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 61.1636 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -56.7145 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,1) 179.9901 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,6) 0.0021 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,1) -67.8813 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,6) 112.1307 calculate D2E/DX2 analytically ! ! D21 D(16,3,4,1) 57.9829 calculate D2E/DX2 analytically ! ! D22 D(16,3,4,6) -122.0051 calculate D2E/DX2 analytically ! ! D23 D(4,3,9,10) 175.503 calculate D2E/DX2 analytically ! ! D24 D(4,3,9,11) -58.7642 calculate D2E/DX2 analytically ! ! D25 D(4,3,9,12) 58.2685 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,2) 0.0068 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,13) 120.3049 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,14) -120.408 calculate D2E/DX2 analytically ! ! D29 D(3,9,12,15) 19.4672 calculate D2E/DX2 analytically ! ! D30 D(7,9,12,2) 1.1219 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 121.42 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -119.2929 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) 20.5823 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,2) -120.2877 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) 0.0104 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) 119.2975 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,15) -100.8273 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,2) 120.425 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,13) -119.2769 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,14) 0.0102 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,15) 139.8854 calculate D2E/DX2 analytically ! ! D42 D(16,9,12,2) -19.4552 calculate D2E/DX2 analytically ! ! D43 D(16,9,12,13) 100.8429 calculate D2E/DX2 analytically ! ! D44 D(16,9,12,14) -139.87 calculate D2E/DX2 analytically ! ! D45 D(16,9,12,15) 0.0052 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 1.513848 3 6 0 2.346631 0.000000 0.437196 4 6 0 1.199068 0.000192 -0.550142 5 1 0 -0.916064 0.000016 -0.557250 6 1 0 1.374109 0.000272 -1.607999 7 1 0 3.309016 -0.000006 -0.056945 8 1 0 -1.002252 -0.000005 1.921097 9 6 0 2.526552 1.774075 1.543851 10 1 0 3.296971 1.755308 2.306748 11 1 0 2.669496 2.668155 0.950200 12 6 0 1.108845 1.774156 2.194168 13 1 0 1.184523 1.755613 3.275758 14 1 0 0.565663 2.668189 1.915076 15 1 0 0.539306 -0.862860 1.844787 16 1 0 2.245713 -0.862912 1.061775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513848 0.000000 3 C 2.387010 2.581832 0.000000 4 C 1.319250 2.387010 1.513848 0.000000 5 H 1.072241 2.264645 3.410880 2.115144 0.000000 6 H 2.115144 3.410880 2.264646 1.072241 2.519716 7 H 3.309506 3.662919 1.081832 2.166823 4.254598 8 H 2.166823 1.081832 3.662919 3.309506 2.479845 9 C 3.451707 3.087346 2.098666 3.048553 4.406077 10 H 4.390012 3.818352 2.734863 3.955179 5.388246 11 H 3.892061 3.816144 2.736141 3.395763 4.716738 12 C 3.031755 2.200000 2.786879 3.268994 3.849432 13 H 3.900751 2.754922 3.534134 4.209420 4.710258 14 H 3.332675 2.756844 3.532026 3.687371 3.927729 15 H 2.106803 1.070000 2.447910 2.629796 2.938101 16 H 2.629678 2.447899 1.070000 2.106820 3.655505 6 7 8 9 10 6 H 0.000000 7 H 2.479845 0.000000 8 H 4.254598 4.743383 0.000000 9 C 3.795874 2.514391 3.967636 0.000000 10 H 4.701360 2.944201 4.659739 1.084393 0.000000 11 H 3.916632 2.922740 4.641493 1.082698 1.751352 12 C 4.203986 3.613297 2.771091 1.559745 2.191101 13 H 5.193095 4.324648 3.114367 2.191092 2.324095 14 H 4.492597 4.305127 3.094778 2.186855 2.906338 15 H 3.655629 3.468775 1.768260 3.315590 3.830526 16 H 2.938106 1.768264 3.468763 2.695360 3.083857 11 12 13 14 15 11 H 0.000000 12 C 2.186852 0.000000 13 H 2.906217 1.084393 0.000000 14 H 2.314541 1.082698 1.751353 0.000000 15 H 4.219723 2.720348 3.052930 3.531847 0.000000 16 H 3.558156 3.086893 3.589500 4.002420 1.877480 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 -1.541771 0.444513 -0.369864 2 6 0 -0.608625 1.284087 0.476356 3 6 0 -0.124099 -1.251274 0.531428 4 6 0 -1.294072 -0.850972 -0.341874 5 1 0 -2.333474 0.892111 -0.937810 6 1 0 -1.860448 -1.582227 -0.884263 7 1 0 0.042190 -2.320228 0.524620 8 1 0 -0.847988 2.337779 0.423441 9 6 0 1.740615 -0.607042 -0.184255 10 1 0 2.576250 -0.822182 0.472509 11 1 0 1.996237 -0.964087 -1.173906 12 6 0 1.447856 0.924618 -0.217666 13 1 0 2.140144 1.460083 0.422585 14 1 0 1.561631 1.308743 -1.223518 15 1 0 -0.673104 0.935065 1.485775 16 1 0 -0.320863 -0.908642 1.525806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7717648 3.1028028 2.2115082 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 121.1085117730 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= 0.722D+00 DiagD=T ESCF= 11.999936 Diff= 0.766D+01 RMSDP= 0.243D+00. It= 2 PL= 0.576D-01 DiagD=T ESCF= 6.047012 Diff=-0.595D+01 RMSDP= 0.665D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= 5.612798 Diff=-0.434D+00 RMSDP= 0.304D-02. It= 4 PL= 0.230D-02 DiagD=F ESCF= 5.550257 Diff=-0.625D-01 RMSDP= 0.489D-03. It= 5 PL= 0.107D-02 DiagD=F ESCF= 5.565943 Diff= 0.157D-01 RMSDP= 0.280D-03. It= 6 PL= 0.525D-03 DiagD=F ESCF= 5.565518 Diff=-0.425D-03 RMSDP= 0.331D-03. It= 7 PL= 0.898D-04 DiagD=F ESCF= 5.565124 Diff=-0.395D-03 RMSDP= 0.412D-04. It= 8 PL= 0.539D-04 DiagD=F ESCF= 5.565295 Diff= 0.171D-03 RMSDP= 0.253D-04. 3-point extrapolation. It= 9 PL= 0.324D-04 DiagD=F ESCF= 5.565292 Diff=-0.308D-05 RMSDP= 0.425D-04. It= 10 PL= 0.131D-03 DiagD=F ESCF= 5.565288 Diff=-0.438D-05 RMSDP= 0.387D-04. It= 11 PL= 0.487D-04 DiagD=F ESCF= 5.565295 Diff= 0.723D-05 RMSDP= 0.248D-04. It= 12 PL= 0.303D-04 DiagD=F ESCF= 5.565292 Diff=-0.294D-05 RMSDP= 0.430D-04. It= 13 PL= 0.156D-05 DiagD=F ESCF= 5.565286 Diff=-0.544D-05 RMSDP= 0.324D-06. It= 14 PL= 0.947D-06 DiagD=F ESCF= 5.565290 Diff= 0.347D-05 RMSDP= 0.201D-06. It= 15 PL= 0.376D-06 DiagD=F ESCF= 5.565290 Diff=-0.229D-09 RMSDP= 0.178D-06. It= 16 PL= 0.119D-06 DiagD=F ESCF= 5.565290 Diff=-0.140D-09 RMSDP= 0.249D-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= 27 J= 25 Difference= 8.6990038930D-05 Max difference between analytic and numerical forces: I= 2 Difference= 1.0096536715D-04 Energy= 0.204524642056 NIter= 17. Dipole moment= 0.067905 -0.009339 0.039055 ********************************************************************** 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 -- -1.33960 -1.14345 -1.04213 -0.92049 -0.81816 Alpha occ. eigenvalues -- -0.68911 -0.60881 -0.55742 -0.51935 -0.49177 Alpha occ. eigenvalues -- -0.47535 -0.46611 -0.44753 -0.42791 -0.42311 Alpha occ. eigenvalues -- -0.34603 -0.33567 Alpha virt. eigenvalues -- 0.02492 0.03250 0.08825 0.15432 0.16161 Alpha virt. eigenvalues -- 0.16305 0.16820 0.17128 0.17972 0.18434 Alpha virt. eigenvalues -- 0.18714 0.18909 0.18990 0.19378 0.19783 Alpha virt. eigenvalues -- 0.21036 0.22357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163908 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141564 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.121928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.170676 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872747 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 0.928596 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.918403 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.168404 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.914220 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912878 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159865 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.922677 0.000000 0.000000 0.000000 14 H 0.000000 0.920477 0.000000 0.000000 15 H 0.000000 0.000000 0.909370 0.000000 16 H 0.000000 0.000000 0.000000 0.903125 Mulliken atomic charges: 1 1 C -0.163908 2 C -0.141564 3 C -0.121928 4 C -0.170676 5 H 0.127253 6 H 0.128838 7 H 0.071404 8 H 0.081597 9 C -0.168404 10 H 0.085780 11 H 0.087122 12 C -0.159865 13 H 0.077323 14 H 0.079523 15 H 0.090630 16 H 0.096875 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036655 2 C 0.030663 3 C 0.046351 4 C -0.041838 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.004499 10 H 0.000000 11 H 0.000000 12 C -0.003019 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 -0.163433 2 C 0.074159 3 C 0.083303 4 C -0.184809 5 H 0.108561 6 H 0.110725 7 H -0.014838 8 H -0.013326 9 C -0.015636 10 H -0.000335 11 H -0.004219 12 C 0.072230 13 H -0.024628 14 H -0.027100 15 H -0.005798 16 H 0.005167 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.054871 2 C 0.055036 3 C 0.073632 4 C -0.074084 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.020191 10 H 0.000000 11 H 0.000000 12 C 0.020502 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00002 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014196670 0.009748497 0.067605896 2 6 0.003865993 0.056437645 -0.038659563 3 6 -0.000722024 0.062582044 -0.031154497 4 6 0.058532232 0.012577399 0.033257846 5 1 -0.016668251 0.001654588 -0.004200351 6 1 0.008077011 0.001591878 -0.015059111 7 1 0.015828515 0.006722885 -0.005252859 8 1 -0.009830735 0.014952822 0.011647702 9 6 -0.096181369 -0.062325502 0.002805040 10 1 0.012762767 -0.020301002 0.002097814 11 1 0.001288621 -0.001640265 -0.024356060 12 6 0.040265480 -0.046493506 -0.048050916 13 1 -0.006406850 -0.018427022 0.011891980 14 1 -0.018901744 -0.000161287 -0.013855573 15 1 0.018669356 -0.009449026 0.021400646 16 1 0.003617667 -0.007470147 0.029882006 ------------------------------------------------------------------- Cartesian Forces: Max 0.096181369 RMS 0.030225798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069890481 RMS 0.016924353 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 --- -0.02051 -0.00394 -0.00058 0.00946 0.01123 Eigenvalues --- 0.01184 0.01271 0.02043 0.02375 0.02503 Eigenvalues --- 0.02554 0.02831 0.03331 0.03703 0.04252 Eigenvalues --- 0.04808 0.05322 0.06223 0.06338 0.07577 Eigenvalues --- 0.07657 0.08541 0.10423 0.10633 0.11019 Eigenvalues --- 0.12177 0.16633 0.18307 0.27926 0.30180 Eigenvalues --- 0.32077 0.33066 0.35258 0.36444 0.36528 Eigenvalues --- 0.37503 0.39867 0.40008 0.40870 0.41155 Eigenvalues --- 0.41344 0.866991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.07046 0.02450 0.00343 -0.00383 0.61378 R6 R7 R8 R9 R10 1 -0.02331 -0.06710 -0.01563 0.47022 -0.02042 R11 R12 R13 R14 R15 1 0.00275 0.19934 -0.00169 -0.00110 -0.11398 R16 R17 R18 R19 A1 1 0.28593 -0.00244 -0.00167 0.32635 0.01918 A2 A3 A4 A5 A6 1 0.00618 -0.02536 0.03001 -0.02556 0.07579 A7 A8 A9 A10 A11 1 0.01262 0.04535 0.06123 0.02273 0.06866 A12 A13 A14 A15 A16 1 0.06102 0.01564 -0.02161 0.00597 -0.03100 A17 A18 A19 A20 A21 1 -0.02474 -0.03555 -0.02760 -0.01923 -0.04864 A22 A23 A24 A25 A26 1 -0.02821 0.01476 0.04196 -0.02784 0.03782 A27 A28 A29 A30 A31 1 -0.03641 -0.01674 0.01081 -0.05968 -0.04821 A32 A33 A34 A35 A36 1 0.04062 0.03438 0.02237 0.02005 -0.04934 A37 D1 D2 D3 D4 1 -0.06071 -0.00994 -0.02745 0.11776 0.01317 D5 D6 D7 D8 D9 1 -0.00433 0.14088 -0.00041 0.02393 -0.02424 D10 D11 D12 D13 D14 1 0.00010 0.01862 -0.00099 0.03772 -0.00975 D15 D16 D17 D18 D19 1 -0.02936 0.00935 0.06935 0.04574 -0.03961 D20 D21 D22 D23 D24 1 -0.06322 -0.09305 -0.11665 0.01347 -0.01570 D25 D26 D27 D28 D29 1 -0.00231 0.00465 -0.03693 0.03593 -0.00098 D30 D31 D32 D33 D34 1 0.00274 -0.03884 0.03402 -0.00289 0.04216 D35 D36 D37 D38 D39 1 0.00057 0.07343 0.03652 -0.02718 -0.06877 D40 D41 D42 D43 D44 1 0.00409 -0.03282 0.00818 -0.03340 0.03946 D45 1 0.00255 RFO step: Lambda0=5.610134643D-02 Lambda=-9.46537200D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.273 Iteration 1 RMS(Cart)= 0.02516342 RMS(Int)= 0.00073746 Iteration 2 RMS(Cart)= 0.00064480 RMS(Int)= 0.00043728 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00043728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86076 -0.04090 0.00000 -0.05485 -0.05473 2.80603 R2 2.49302 0.05275 0.00000 0.02269 0.02298 2.51601 R3 2.02624 0.01642 0.00000 0.01132 0.01132 2.03756 R4 2.04437 0.01349 0.00000 0.00581 0.00581 2.05017 R5 4.15740 -0.06989 0.00000 0.10121 0.10095 4.25835 R6 2.02201 0.03536 0.00000 0.01640 0.01632 2.03833 R7 2.86076 -0.04088 0.00000 -0.05162 -0.05148 2.80927 R8 2.04437 0.01020 0.00000 0.00513 0.00524 2.04961 R9 3.96590 -0.05935 0.00000 0.07776 0.07774 4.04364 R10 2.02201 0.03295 0.00000 0.01656 0.01661 2.03862 R11 2.02624 0.01618 0.00000 0.01081 0.01081 2.03705 R12 4.75151 -0.00255 0.00000 0.05847 0.05842 4.80992 R13 2.04921 0.01089 0.00000 0.00695 0.00695 2.05616 R14 2.04600 0.01217 0.00000 0.00784 0.00784 2.05385 R15 2.94749 -0.04659 0.00000 -0.08373 -0.08402 2.86347 R16 5.09349 -0.01752 0.00000 0.05400 0.05397 5.14746 R17 2.04921 0.01173 0.00000 0.00689 0.00689 2.05610 R18 2.04600 0.01292 0.00000 0.00779 0.00779 2.05379 R19 5.14071 -0.01861 0.00000 0.06729 0.06744 5.20816 A1 2.00095 0.01021 0.00000 0.01943 0.01976 2.02071 A2 2.11730 -0.01025 0.00000 -0.00491 -0.00513 2.11217 A3 2.16493 0.00003 0.00000 -0.01453 -0.01474 2.15019 A4 1.95675 0.01754 0.00000 0.03142 0.03053 1.98728 A5 1.88519 -0.03470 0.00000 -0.04888 -0.04858 1.83660 A6 1.88524 0.00710 0.00000 0.03636 0.03539 1.92063 A7 1.92894 -0.00323 0.00000 -0.01162 -0.01159 1.91736 A8 1.92892 -0.00233 0.00000 0.01386 0.01233 1.94124 A9 1.95675 0.00224 0.00000 0.02499 0.02432 1.98107 A10 1.99193 -0.04286 0.00000 -0.04797 -0.04768 1.94425 A11 1.88526 0.00654 0.00000 0.03220 0.03125 1.91651 A12 1.92892 -0.00171 0.00000 0.01845 0.01722 1.94615 A13 2.00095 0.00957 0.00000 0.01751 0.01788 2.01883 A14 2.16493 0.00080 0.00000 -0.01261 -0.01283 2.15210 A15 2.11730 -0.01037 0.00000 -0.00491 -0.00513 2.11217 A16 2.00122 -0.01183 0.00000 -0.03457 -0.03467 1.96656 A17 2.00453 -0.01097 0.00000 -0.03132 -0.03143 1.97310 A18 1.71325 0.02139 0.00000 0.01462 0.01439 1.72765 A19 1.78708 -0.01259 0.00000 -0.03615 -0.03610 1.75098 A20 1.76449 -0.01323 0.00000 -0.03419 -0.03408 1.73041 A21 2.15117 0.02177 0.00000 0.01065 0.01049 2.16166 A22 0.68923 0.00902 0.00000 0.00038 0.00010 0.68934 A23 1.88204 0.00585 0.00000 0.01358 0.01232 1.89435 A24 1.93097 0.00077 0.00000 0.02288 0.02295 1.95392 A25 1.75475 -0.00991 0.00000 -0.02763 -0.02793 1.72682 A26 1.92684 -0.00421 0.00000 0.01886 0.01872 1.94556 A27 2.37979 -0.00469 0.00000 -0.02918 -0.02946 2.35034 A28 1.55071 0.01349 0.00000 0.01118 0.01138 1.56209 A29 1.90620 0.01634 0.00000 0.01435 0.01409 1.92029 A30 1.90691 -0.00928 0.00000 -0.03838 -0.03838 1.86853 A31 1.91063 -0.01430 0.00000 -0.04065 -0.04059 1.87004 A32 1.93096 0.00219 0.00000 0.02627 0.02633 1.95729 A33 1.92684 -0.00029 0.00000 0.02333 0.02320 1.95005 A34 1.70792 0.01164 0.00000 0.01565 0.01582 1.72375 A35 1.88204 0.00474 0.00000 0.01350 0.01173 1.89377 A36 1.69727 -0.01022 0.00000 -0.03412 -0.03443 1.66284 A37 2.29469 -0.00771 0.00000 -0.04008 -0.04033 2.25436 D1 3.14144 -0.01399 0.00000 -0.02396 -0.02450 3.11694 D2 1.01204 0.00255 0.00000 0.00393 0.00430 1.01633 D3 -1.01234 -0.00089 0.00000 0.03826 0.03905 -0.97329 D4 0.00002 -0.01040 0.00000 -0.00854 -0.00920 -0.00917 D5 -2.12938 0.00615 0.00000 0.01936 0.01960 -2.10978 D6 2.12943 0.00270 0.00000 0.05368 0.05435 2.18378 D7 0.00027 0.00022 0.00000 -0.00041 -0.00039 -0.00012 D8 -3.14154 0.00292 0.00000 0.01423 0.01402 -3.12751 D9 -3.14150 -0.00349 0.00000 -0.01631 -0.01607 3.12562 D10 -0.00013 -0.00079 0.00000 -0.00167 -0.00165 -0.00177 D11 -0.95496 0.00108 0.00000 0.00328 0.00349 -0.95146 D12 -3.06924 -0.00598 0.00000 -0.01408 -0.01339 -3.08263 D13 1.15658 0.00203 0.00000 0.01570 0.01524 1.17182 D14 -3.10139 0.00417 0.00000 0.00377 0.00382 -3.09757 D15 1.06751 -0.00289 0.00000 -0.01360 -0.01306 1.05445 D16 -0.98985 0.00512 0.00000 0.01619 0.01557 -0.97429 D17 3.14142 0.00074 0.00000 0.02180 0.02220 -3.11957 D18 0.00004 -0.00188 0.00000 0.00761 0.00814 0.00818 D19 -1.18475 0.00956 0.00000 -0.00287 -0.00327 -1.18802 D20 1.95705 0.00694 0.00000 -0.01707 -0.01733 1.93972 D21 1.01199 -0.00300 0.00000 -0.03923 -0.03984 0.97215 D22 -2.12939 -0.00562 0.00000 -0.05343 -0.05390 -2.18329 D23 3.06310 0.00408 0.00000 0.01528 0.01452 3.07762 D24 -1.02563 -0.00813 0.00000 -0.02469 -0.02408 -1.04970 D25 1.01698 -0.00474 0.00000 -0.00637 -0.00653 1.01045 D26 0.00012 -0.00375 0.00000 -0.00286 -0.00286 -0.00274 D27 2.09972 -0.00341 0.00000 -0.02478 -0.02483 2.07489 D28 -2.10152 0.00370 0.00000 0.02371 0.02388 -2.07764 D29 0.33977 0.00248 0.00000 0.00040 0.00045 0.34022 D30 0.01958 -0.00105 0.00000 -0.00108 -0.00108 0.01850 D31 2.11918 -0.00071 0.00000 -0.02300 -0.02305 2.09613 D32 -2.08205 0.00641 0.00000 0.02548 0.02566 -2.05639 D33 0.35923 0.00519 0.00000 0.00218 0.00223 0.36146 D34 -2.09942 -0.00173 0.00000 0.01998 0.02003 -2.07939 D35 0.00018 -0.00139 0.00000 -0.00194 -0.00194 -0.00175 D36 2.08213 0.00572 0.00000 0.04655 0.04677 2.12891 D37 -1.75977 0.00451 0.00000 0.02324 0.02334 -1.73642 D38 2.10181 -0.00679 0.00000 -0.02359 -0.02376 2.07805 D39 -2.08177 -0.00645 0.00000 -0.04550 -0.04572 -2.12750 D40 0.00018 0.00066 0.00000 0.00298 0.00299 0.00316 D41 2.44146 -0.00056 0.00000 -0.02033 -0.02044 2.42102 D42 -0.33956 -0.00717 0.00000 -0.00415 -0.00425 -0.34381 D43 1.76004 -0.00683 0.00000 -0.02607 -0.02622 1.73383 D44 -2.44119 0.00028 0.00000 0.02241 0.02249 -2.41870 D45 0.00009 -0.00093 0.00000 -0.00089 -0.00094 -0.00085 Item Value Threshold Converged? Maximum Force 0.069890 0.000450 NO RMS Force 0.016924 0.000300 NO Maximum Displacement 0.095903 0.001800 NO RMS Displacement 0.025212 0.001200 NO Predicted change in Energy=-9.224055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006460 0.009196 0.027306 2 6 0 -0.024642 -0.032122 1.511290 3 6 0 2.360012 -0.029739 0.423214 4 6 0 1.217154 0.010368 -0.526660 5 1 0 -0.905398 0.050469 -0.546623 6 1 0 1.380908 0.051021 -1.591335 7 1 0 3.328652 -0.005652 -0.064155 8 1 0 -1.025118 -0.007526 1.930172 9 6 0 2.506226 1.786103 1.545751 10 1 0 3.296972 1.755084 2.292515 11 1 0 2.655844 2.662214 0.920225 12 6 0 1.129319 1.784822 2.178371 13 1 0 1.177181 1.751390 3.264844 14 1 0 0.551027 2.657080 1.885243 15 1 0 0.527561 -0.886866 1.868984 16 1 0 2.265416 -0.885650 1.073024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484886 0.000000 3 C 2.386937 2.621161 0.000000 4 C 1.331413 2.386861 1.486604 0.000000 5 H 1.078231 2.239991 3.407333 2.123025 0.000000 6 H 2.123878 3.407164 2.241334 1.077962 2.513686 7 H 3.323484 3.705038 1.084607 2.161617 4.261819 8 H 2.164563 1.084905 3.705471 3.326278 2.480365 9 C 3.422266 3.116476 2.139801 3.018249 4.362297 10 H 4.359676 3.851952 2.749141 3.913748 5.350358 11 H 3.854224 3.846272 2.753388 3.345981 4.653525 12 C 3.006783 2.253421 2.808525 3.236293 3.817545 13 H 3.858430 2.774931 3.556174 4.172320 4.664499 14 H 3.280210 2.775435 3.553723 3.642264 3.850918 15 H 2.113351 1.078638 2.486522 2.649467 2.960934 16 H 2.645214 2.482932 1.078789 2.112034 3.681526 6 7 8 9 10 6 H 0.000000 7 H 2.475722 0.000000 8 H 4.265373 4.788805 0.000000 9 C 3.757414 2.545303 3.979356 0.000000 10 H 4.653969 2.941953 4.681725 1.088071 0.000000 11 H 3.840797 2.922187 4.658002 1.086848 1.765534 12 C 4.156928 3.615492 2.813488 1.515283 2.170860 13 H 5.149295 4.335696 3.118534 2.173211 2.332156 14 H 4.423443 4.313408 3.096187 2.167178 2.918849 15 H 3.685328 3.515633 1.785439 3.341310 3.850833 16 H 2.959479 1.788308 3.511896 2.723917 3.086219 11 12 13 14 15 11 H 0.000000 12 C 2.164030 0.000000 13 H 2.917754 1.088040 0.000000 14 H 2.315501 1.086820 1.765118 0.000000 15 H 4.245668 2.756039 3.054639 3.544060 0.000000 16 H 3.572551 3.105468 3.597542 4.018677 1.911463 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 -1.519598 0.431979 -0.380109 2 6 0 -0.669102 1.288604 0.484608 3 6 0 -0.131317 -1.276126 0.543211 4 6 0 -1.247516 -0.871016 -0.351204 5 1 0 -2.293849 0.859852 -0.996584 6 1 0 -1.780232 -1.600149 -0.939915 7 1 0 0.074283 -2.340884 0.523397 8 1 0 -0.901357 2.346318 0.418900 9 6 0 1.749880 -0.559651 -0.182399 10 1 0 2.573953 -0.789881 0.489759 11 1 0 1.995592 -0.936043 -1.171941 12 6 0 1.442041 0.923700 -0.213837 13 1 0 2.097983 1.492683 0.441778 14 1 0 1.521804 1.329984 -1.218700 15 1 0 -0.712150 0.942009 1.505137 16 1 0 -0.322363 -0.928831 1.546542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7066151 3.1219502 2.2213670 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 121.1164933020 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= 0.712D+00 DiagD=T ESCF= 11.091637 Diff= 0.676D+01 RMSDP= 0.243D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= 5.734579 Diff=-0.536D+01 RMSDP= 0.615D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 5.354686 Diff=-0.380D+00 RMSDP= 0.294D-02. It= 4 PL= 0.192D-02 DiagD=F ESCF= 5.296819 Diff=-0.579D-01 RMSDP= 0.521D-03. It= 5 PL= 0.829D-03 DiagD=F ESCF= 5.311596 Diff= 0.148D-01 RMSDP= 0.326D-03. It= 6 PL= 0.436D-03 DiagD=F ESCF= 5.311044 Diff=-0.552D-03 RMSDP= 0.402D-03. It= 7 PL= 0.151D-03 DiagD=F ESCF= 5.310465 Diff=-0.579D-03 RMSDP= 0.816D-04. It= 8 PL= 0.972D-04 DiagD=F ESCF= 5.310661 Diff= 0.196D-03 RMSDP= 0.571D-04. 3-point extrapolation. It= 9 PL= 0.647D-04 DiagD=F ESCF= 5.310645 Diff=-0.157D-04 RMSDP= 0.118D-03. It= 10 PL= 0.252D-03 DiagD=F ESCF= 5.310634 Diff=-0.112D-04 RMSDP= 0.747D-04. It= 11 PL= 0.834D-04 DiagD=F ESCF= 5.310654 Diff= 0.203D-04 RMSDP= 0.504D-04. It= 12 PL= 0.556D-04 DiagD=F ESCF= 5.310642 Diff=-0.122D-04 RMSDP= 0.108D-03. It= 13 PL= 0.222D-05 DiagD=F ESCF= 5.310609 Diff=-0.333D-04 RMSDP= 0.906D-06. It= 14 PL= 0.188D-05 DiagD=F ESCF= 5.310631 Diff= 0.223D-04 RMSDP= 0.100D-05. It= 15 PL= 0.984D-06 DiagD=F ESCF= 5.310631 Diff=-0.498D-08 RMSDP= 0.138D-05. It= 16 PL= 0.306D-06 DiagD=F ESCF= 5.310631 Diff=-0.635D-08 RMSDP= 0.211D-06. It= 17 PL= 0.185D-06 DiagD=F ESCF= 5.310631 Diff= 0.268D-08 RMSDP= 0.150D-06. 3-point extrapolation. It= 18 PL= 0.125D-06 DiagD=F ESCF= 5.310631 Diff=-0.108D-09 RMSDP= 0.308D-06. It= 19 PL= 0.489D-06 DiagD=F ESCF= 5.310631 Diff=-0.877D-10 RMSDP= 0.196D-06. It= 20 PL= 0.160D-06 DiagD=F ESCF= 5.310631 Diff= 0.151D-09 RMSDP= 0.132D-06. It= 21 PL= 0.113D-06 DiagD=F ESCF= 5.310631 Diff=-0.778D-10 RMSDP= 0.282D-06. It= 22 PL= 0.357D-07 DiagD=F ESCF= 5.310631 Diff=-0.229D-09 RMSDP= 0.125D-07. Energy= 0.195165918025 NIter= 23. Dipole moment= 0.077608 -0.012430 0.033523 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011184984 0.005981908 0.054395514 2 6 0.006215861 0.047115660 -0.031886413 3 6 -0.001010729 0.053554265 -0.024512705 4 6 0.046583295 0.008277043 0.027340141 5 1 -0.012934144 0.002838192 -0.003627582 6 1 0.006006429 0.002693157 -0.011895825 7 1 0.013081940 0.006138527 -0.003403410 8 1 -0.007045606 0.013579082 0.009815631 9 6 -0.078665099 -0.053708083 0.002417848 10 1 0.011055367 -0.019319970 0.000125915 11 1 0.001720100 -0.004212647 -0.022326282 12 6 0.030745594 -0.037709231 -0.036703699 13 1 -0.006571821 -0.017713164 0.009051984 14 1 -0.017318388 -0.002891477 -0.012400134 15 1 0.015722526 -0.003182426 0.018256105 16 1 0.003599658 -0.001440837 0.025352910 ------------------------------------------------------------------- Cartesian Forces: Max 0.078665099 RMS 0.024888149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061861046 RMS 0.014214439 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 --- -0.02789 -0.00394 -0.00058 0.00945 0.01123 Eigenvalues --- 0.01184 0.01263 0.02040 0.02375 0.02514 Eigenvalues --- 0.02551 0.02848 0.03333 0.03698 0.04218 Eigenvalues --- 0.04798 0.05323 0.06278 0.06345 0.07568 Eigenvalues --- 0.07657 0.08541 0.10420 0.10630 0.11016 Eigenvalues --- 0.12154 0.16630 0.18367 0.27900 0.30175 Eigenvalues --- 0.32084 0.33074 0.35251 0.36444 0.36528 Eigenvalues --- 0.37495 0.39867 0.40006 0.40866 0.41148 Eigenvalues --- 0.41343 0.865451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.07425 0.03214 0.00415 -0.00313 0.61708 R6 R7 R8 R9 R10 1 -0.02383 -0.07250 -0.01496 0.46810 -0.02078 R11 R12 R13 R14 R15 1 0.00335 0.18946 -0.00215 -0.00126 -0.10425 R16 R17 R18 R19 A1 1 0.26594 -0.00295 -0.00195 0.30362 0.02238 A2 A3 A4 A5 A6 1 0.00565 -0.02837 0.03171 -0.02742 0.08191 A7 A8 A9 A10 A11 1 0.01142 0.04195 0.06175 0.02171 0.07439 A12 A13 A14 A15 A16 1 0.05644 0.01694 -0.02402 0.00676 -0.03350 A17 A18 A19 A20 A21 1 -0.02802 -0.03709 -0.03152 -0.02155 -0.04890 A22 A23 A24 A25 A26 1 -0.02673 0.01561 0.04384 -0.03322 0.03745 A27 A28 A29 A30 A31 1 -0.03780 -0.01758 0.00895 -0.06193 -0.05112 A32 A33 A34 A35 A36 1 0.04232 0.03433 0.02262 0.01928 -0.05621 A37 D1 D2 D3 D4 1 -0.06215 -0.01080 -0.02469 0.13552 0.01294 D5 D6 D7 D8 D9 1 -0.00095 0.15926 -0.00014 0.02520 -0.02410 D10 D11 D12 D13 D14 1 0.00124 0.01924 0.00100 0.03461 -0.00858 D15 D16 D17 D18 D19 1 -0.02682 0.00679 0.07389 0.04890 -0.04160 D20 D21 D22 D23 D24 1 -0.06659 -0.10641 -0.13140 0.01219 -0.01521 D25 D26 D27 D28 D29 1 -0.00414 0.00432 -0.04031 0.04053 0.00230 D30 D31 D32 D33 D34 1 0.00134 -0.04329 0.03755 -0.00068 0.04552 D35 D36 D37 D38 D39 1 0.00088 0.08173 0.04349 -0.03279 -0.07742 D40 D41 D42 D43 D44 1 0.00342 -0.03481 0.00505 -0.03959 0.04125 D45 1 0.00302 RFO step: Lambda0=4.467611584D-02 Lambda=-7.77718174D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.02555498 RMS(Int)= 0.00079884 Iteration 2 RMS(Cart)= 0.00068318 RMS(Int)= 0.00049568 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00049568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80603 -0.03259 0.00000 -0.05178 -0.05168 2.75435 R2 2.51601 0.04151 0.00000 0.02268 0.02298 2.53899 R3 2.03756 0.01298 0.00000 0.01021 0.01021 2.04777 R4 2.05017 0.01059 0.00000 0.00494 0.00494 2.05511 R5 4.25835 -0.06186 0.00000 0.09298 0.09265 4.35100 R6 2.03833 0.02787 0.00000 0.01249 0.01241 2.05074 R7 2.80927 -0.03238 0.00000 -0.04896 -0.04879 2.76049 R8 2.04961 0.00835 0.00000 0.00451 0.00464 2.05425 R9 4.04364 -0.05118 0.00000 0.07188 0.07183 4.11546 R10 2.03862 0.02614 0.00000 0.01316 0.01323 2.05184 R11 2.03705 0.01276 0.00000 0.00969 0.00969 2.04674 R12 4.80992 -0.00311 0.00000 0.05072 0.05066 4.86059 R13 2.05616 0.00867 0.00000 0.00564 0.00564 2.06180 R14 2.05385 0.00969 0.00000 0.00648 0.00648 2.06033 R15 2.86347 -0.03648 0.00000 -0.07424 -0.07454 2.78893 R16 5.14746 -0.01751 0.00000 0.03670 0.03669 5.18415 R17 2.05610 0.00929 0.00000 0.00544 0.00544 2.06154 R18 2.05379 0.01024 0.00000 0.00630 0.00630 2.06009 R19 5.20816 -0.01823 0.00000 0.04892 0.04912 5.25728 A1 2.02071 0.00899 0.00000 0.01960 0.01982 2.04054 A2 2.11217 -0.00834 0.00000 -0.00394 -0.00412 2.10805 A3 2.15019 -0.00069 0.00000 -0.01589 -0.01606 2.13413 A4 1.98728 0.01395 0.00000 0.02876 0.02772 2.01500 A5 1.83660 -0.02885 0.00000 -0.04709 -0.04674 1.78987 A6 1.92063 0.00603 0.00000 0.03857 0.03741 1.95804 A7 1.91736 -0.00360 0.00000 -0.01352 -0.01350 1.90386 A8 1.94124 -0.00247 0.00000 0.01351 0.01175 1.95299 A9 1.98107 0.00217 0.00000 0.02534 0.02452 2.00558 A10 1.94425 -0.03615 0.00000 -0.04664 -0.04630 1.89795 A11 1.91651 0.00546 0.00000 0.03391 0.03276 1.94927 A12 1.94615 -0.00182 0.00000 0.01658 0.01514 1.96129 A13 2.01883 0.00854 0.00000 0.01734 0.01763 2.03645 A14 2.15210 -0.00012 0.00000 -0.01405 -0.01425 2.13785 A15 2.11217 -0.00846 0.00000 -0.00349 -0.00370 2.10847 A16 1.96656 -0.01098 0.00000 -0.03799 -0.03807 1.92849 A17 1.97310 -0.01045 0.00000 -0.03592 -0.03596 1.93714 A18 1.72765 0.01804 0.00000 0.01420 0.01400 1.74164 A19 1.75098 -0.01174 0.00000 -0.04036 -0.04022 1.71076 A20 1.73041 -0.01237 0.00000 -0.03805 -0.03789 1.69252 A21 2.16166 0.01849 0.00000 0.01103 0.01088 2.17254 A22 0.68934 0.00743 0.00000 0.00118 0.00084 0.69018 A23 1.89435 0.00462 0.00000 0.01426 0.01272 1.90707 A24 1.95392 0.00146 0.00000 0.02448 0.02445 1.97836 A25 1.72682 -0.00931 0.00000 -0.03227 -0.03256 1.69427 A26 1.94556 -0.00231 0.00000 0.02120 0.02096 1.96652 A27 2.35034 -0.00513 0.00000 -0.03252 -0.03282 2.31752 A28 1.56209 0.01164 0.00000 0.01086 0.01113 1.57322 A29 1.92029 0.01281 0.00000 0.01169 0.01144 1.93173 A30 1.86853 -0.00854 0.00000 -0.04054 -0.04046 1.82807 A31 1.87004 -0.01284 0.00000 -0.04338 -0.04318 1.82686 A32 1.95729 0.00290 0.00000 0.02788 0.02781 1.98510 A33 1.95005 0.00103 0.00000 0.02512 0.02480 1.97485 A34 1.72375 0.00928 0.00000 0.01373 0.01397 1.73772 A35 1.89377 0.00341 0.00000 0.01325 0.01125 1.90502 A36 1.66284 -0.00936 0.00000 -0.03829 -0.03850 1.62434 A37 2.25436 -0.00753 0.00000 -0.04208 -0.04226 2.21209 D1 3.11694 -0.01253 0.00000 -0.02499 -0.02553 3.09140 D2 1.01633 0.00330 0.00000 0.00683 0.00714 1.02347 D3 -0.97329 -0.00028 0.00000 0.04617 0.04703 -0.92626 D4 -0.00917 -0.00939 0.00000 -0.00813 -0.00879 -0.01796 D5 -2.10978 0.00644 0.00000 0.02369 0.02388 -2.08589 D6 2.18378 0.00286 0.00000 0.06303 0.06377 2.24755 D7 -0.00012 -0.00003 0.00000 -0.00112 -0.00111 -0.00123 D8 -3.12751 0.00248 0.00000 0.01554 0.01529 -3.11222 D9 3.12562 -0.00332 0.00000 -0.01826 -0.01800 3.10761 D10 -0.00177 -0.00081 0.00000 -0.00161 -0.00160 -0.00337 D11 -0.95146 0.00071 0.00000 0.00261 0.00286 -0.94861 D12 -3.08263 -0.00508 0.00000 -0.01298 -0.01226 -3.09489 D13 1.17182 0.00155 0.00000 0.01319 0.01276 1.18458 D14 -3.09757 0.00349 0.00000 0.00420 0.00430 -3.09328 D15 1.05445 -0.00230 0.00000 -0.01139 -0.01082 1.04363 D16 -0.97429 0.00432 0.00000 0.01478 0.01420 -0.96009 D17 -3.11957 0.00042 0.00000 0.02248 0.02292 -3.09664 D18 0.00818 -0.00196 0.00000 0.00614 0.00672 0.01489 D19 -1.18802 0.00763 0.00000 -0.00368 -0.00409 -1.19211 D20 1.93972 0.00525 0.00000 -0.02002 -0.02029 1.91943 D21 0.97215 -0.00312 0.00000 -0.04547 -0.04614 0.92601 D22 -2.18329 -0.00550 0.00000 -0.06181 -0.06235 -2.24564 D23 3.07762 0.00358 0.00000 0.01489 0.01406 3.09168 D24 -1.04970 -0.00706 0.00000 -0.02404 -0.02333 -1.07303 D25 1.01045 -0.00376 0.00000 -0.00598 -0.00613 1.00432 D26 -0.00274 -0.00313 0.00000 -0.00269 -0.00269 -0.00544 D27 2.07489 -0.00343 0.00000 -0.02790 -0.02803 2.04686 D28 -2.07764 0.00387 0.00000 0.02790 0.02810 -2.04953 D29 0.34022 0.00218 0.00000 0.00207 0.00206 0.34228 D30 0.01850 -0.00100 0.00000 -0.00207 -0.00202 0.01648 D31 2.09613 -0.00130 0.00000 -0.02728 -0.02736 2.06878 D32 -2.05639 0.00599 0.00000 0.02852 0.02878 -2.02761 D33 0.36146 0.00430 0.00000 0.00269 0.00273 0.36420 D34 -2.07939 -0.00096 0.00000 0.02337 0.02350 -2.05588 D35 -0.00175 -0.00127 0.00000 -0.00184 -0.00184 -0.00359 D36 2.12891 0.00603 0.00000 0.05396 0.05430 2.18320 D37 -1.73642 0.00434 0.00000 0.02813 0.02825 -1.70817 D38 2.07805 -0.00631 0.00000 -0.02772 -0.02791 2.05014 D39 -2.12750 -0.00662 0.00000 -0.05294 -0.05325 -2.18075 D40 0.00316 0.00068 0.00000 0.00286 0.00288 0.00604 D41 2.42102 -0.00101 0.00000 -0.02296 -0.02316 2.39785 D42 -0.34381 -0.00619 0.00000 -0.00562 -0.00567 -0.34948 D43 1.73383 -0.00649 0.00000 -0.03083 -0.03101 1.70281 D44 -2.41870 0.00081 0.00000 0.02496 0.02512 -2.39358 D45 -0.00085 -0.00088 0.00000 -0.00086 -0.00092 -0.00177 Item Value Threshold Converged? Maximum Force 0.061861 0.000450 NO RMS Force 0.014214 0.000300 NO Maximum Displacement 0.100462 0.001800 NO RMS Displacement 0.025590 0.001200 NO Predicted change in Energy=-8.533760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013256 0.018213 0.054696 2 6 0 -0.047752 -0.062480 1.508719 3 6 0 2.373418 -0.057714 0.408938 4 6 0 1.235356 0.019983 -0.503573 5 1 0 -0.892196 0.103631 -0.534478 6 1 0 1.386408 0.103614 -1.572810 7 1 0 3.348238 -0.010070 -0.069768 8 1 0 -1.045704 -0.013069 1.938070 9 6 0 2.486625 1.796270 1.545944 10 1 0 3.298109 1.749098 2.273728 11 1 0 2.644145 2.649948 0.886299 12 6 0 1.146177 1.794172 2.163432 13 1 0 1.164646 1.742326 3.252964 14 1 0 0.531376 2.640322 1.856050 15 1 0 0.518588 -0.902985 1.896641 16 1 0 2.286884 -0.901070 1.087317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457538 0.000000 3 C 2.387806 2.659249 0.000000 4 C 1.343576 2.387988 1.460787 0.000000 5 H 1.083636 2.217055 3.402984 2.129420 0.000000 6 H 2.131106 3.402973 2.219807 1.083087 2.504030 7 H 3.337423 3.745279 1.087061 2.157164 4.267337 8 H 2.160897 1.087517 3.745750 3.341549 2.480056 9 C 3.391586 3.143151 2.177810 2.986869 4.313886 10 H 4.325543 3.880958 2.756277 3.867581 5.305868 11 H 3.813026 3.871819 2.762716 3.291375 4.583454 12 C 2.980655 2.302449 2.830875 3.204468 3.780425 13 H 3.811454 2.787404 3.576277 4.133163 4.610926 14 H 3.223162 2.785887 3.573045 3.595773 3.765100 15 H 2.120549 1.085207 2.523517 2.669580 2.985620 16 H 2.660972 2.516215 1.085788 2.117777 3.707586 6 7 8 9 10 6 H 0.000000 7 H 2.474033 0.000000 8 H 4.272595 4.830958 0.000000 9 C 3.715130 2.572113 3.988085 0.000000 10 H 4.599790 2.930726 4.699640 1.091055 0.000000 11 H 3.756719 2.912989 4.670425 1.090280 1.778808 12 C 4.107944 3.618224 2.849781 1.475838 2.155229 13 H 5.101240 4.345056 3.113841 2.159735 2.347470 14 H 4.350063 4.320655 3.087781 2.152112 2.936587 15 H 3.715299 3.559632 1.800188 3.358889 3.860243 16 H 2.982704 1.805325 3.552249 2.743333 3.074660 11 12 13 14 15 11 H 0.000000 12 C 2.146469 0.000000 13 H 2.934927 1.090921 0.000000 14 H 2.324715 1.090152 1.777300 0.000000 15 H 4.261703 2.782032 3.042149 3.543562 0.000000 16 H 3.574601 3.118264 3.596802 4.026688 1.944705 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 -1.497900 0.417974 -0.388499 2 6 0 -0.729701 1.289260 0.491925 3 6 0 -0.134810 -1.301884 0.552611 4 6 0 -1.199867 -0.891802 -0.359191 5 1 0 -2.250374 0.825477 -1.053324 6 1 0 -1.695287 -1.615549 -0.994666 7 1 0 0.112554 -2.359966 0.521378 8 1 0 -0.956501 2.349991 0.413792 9 6 0 1.757280 -0.511262 -0.180715 10 1 0 2.566999 -0.758510 0.507489 11 1 0 1.990412 -0.909609 -1.168480 12 6 0 1.433302 0.928283 -0.209776 13 1 0 2.047106 1.530210 0.461817 14 1 0 1.473727 1.356553 -1.211466 15 1 0 -0.744189 0.947057 1.521663 16 1 0 -0.314268 -0.949066 1.563675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6424346 3.1460911 2.2319106 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 121.1898436497 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= 0.709D+00 DiagD=T ESCF= 10.856678 Diff= 0.652D+01 RMSDP= 0.243D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 5.496282 Diff=-0.536D+01 RMSDP= 0.620D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 5.114207 Diff=-0.382D+00 RMSDP= 0.312D-02. It= 4 PL= 0.180D-02 DiagD=F ESCF= 5.052512 Diff=-0.617D-01 RMSDP= 0.762D-03. It= 5 PL= 0.921D-03 DiagD=F ESCF= 5.066231 Diff= 0.137D-01 RMSDP= 0.536D-03. 3-point extrapolation. It= 6 PL= 0.624D-03 DiagD=F ESCF= 5.064827 Diff=-0.140D-02 RMSDP= 0.775D-03. It= 7 PL= 0.257D-02 DiagD=F ESCF= 5.060771 Diff=-0.406D-02 RMSDP= 0.868D-03. It= 8 PL= 0.103D-02 DiagD=F ESCF= 5.067195 Diff= 0.642D-02 RMSDP= 0.617D-03. It= 9 PL= 0.706D-03 DiagD=F ESCF= 5.065368 Diff=-0.183D-02 RMSDP= 0.103D-02. It= 10 PL= 0.207D-03 DiagD=F ESCF= 5.061941 Diff=-0.343D-02 RMSDP= 0.171D-03. It= 11 PL= 0.150D-03 DiagD=F ESCF= 5.063456 Diff= 0.151D-02 RMSDP= 0.131D-03. 3-point extrapolation. It= 12 PL= 0.113D-03 DiagD=F ESCF= 5.063375 Diff=-0.813D-04 RMSDP= 0.318D-03. It= 13 PL= 0.450D-03 DiagD=F ESCF= 5.063335 Diff=-0.395D-04 RMSDP= 0.157D-03. It= 14 PL= 0.134D-03 DiagD=F ESCF= 5.063412 Diff= 0.770D-04 RMSDP= 0.114D-03. It= 15 PL= 0.987D-04 DiagD=F ESCF= 5.063351 Diff=-0.614D-04 RMSDP= 0.304D-03. It= 16 PL= 0.618D-05 DiagD=F ESCF= 5.063095 Diff=-0.256D-03 RMSDP= 0.352D-05. It= 17 PL= 0.610D-05 DiagD=F ESCF= 5.063277 Diff= 0.182D-03 RMSDP= 0.415D-05. It= 18 PL= 0.340D-05 DiagD=F ESCF= 5.063277 Diff=-0.820D-07 RMSDP= 0.767D-05. It= 19 PL= 0.136D-05 DiagD=F ESCF= 5.063277 Diff=-0.182D-06 RMSDP= 0.101D-05. 4-point extrapolation. It= 20 PL= 0.882D-06 DiagD=F ESCF= 5.063277 Diff= 0.916D-07 RMSDP= 0.779D-06. It= 21 PL= 0.122D-05 DiagD=F ESCF= 5.063277 Diff= 0.597D-09 RMSDP= 0.448D-05. It= 22 PL= 0.885D-06 DiagD=F ESCF= 5.063277 Diff=-0.585D-07 RMSDP= 0.801D-06. It= 23 PL= 0.642D-06 DiagD=F ESCF= 5.063277 Diff= 0.548D-07 RMSDP= 0.563D-06. 3-point extrapolation. It= 24 PL= 0.456D-06 DiagD=F ESCF= 5.063277 Diff=-0.151D-08 RMSDP= 0.134D-05. It= 25 PL= 0.180D-05 DiagD=F ESCF= 5.063277 Diff=-0.776D-09 RMSDP= 0.678D-06. It= 26 PL= 0.541D-06 DiagD=F ESCF= 5.063277 Diff= 0.149D-08 RMSDP= 0.492D-06. It= 27 PL= 0.393D-06 DiagD=F ESCF= 5.063277 Diff=-0.115D-08 RMSDP= 0.131D-05. It= 28 PL= 0.407D-07 DiagD=F ESCF= 5.063277 Diff=-0.478D-08 RMSDP= 0.235D-07. Energy= 0.186075641330 NIter= 29. Dipole moment= 0.098945 -0.010443 0.033267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011492465 0.002755158 0.045586431 2 6 0.004788293 0.035036737 -0.028401529 3 6 -0.002555720 0.041050705 -0.022315763 4 6 0.040476587 0.004293444 0.021527644 5 1 -0.009719937 0.004219688 -0.002968258 6 1 0.004311401 0.003978090 -0.009092168 7 1 0.010616613 0.005659848 -0.001877332 8 1 -0.004855469 0.012038511 0.008164180 9 6 -0.063130334 -0.040680298 0.005026590 10 1 0.009387322 -0.018839098 -0.001618218 11 1 0.001862180 -0.006621664 -0.020567822 12 6 0.025723043 -0.025552771 -0.025822226 13 1 -0.006610536 -0.017608615 0.006443784 14 1 -0.015874538 -0.005501413 -0.011434766 15 1 0.013761417 0.002139691 0.015619508 16 1 0.003312145 0.003631987 0.021729946 ------------------------------------------------------------------- Cartesian Forces: Max 0.063130334 RMS 0.020161862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050548430 RMS 0.011716339 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 --- -0.04991 -0.00394 -0.00058 0.00943 0.01123 Eigenvalues --- 0.01180 0.01258 0.02030 0.02371 0.02536 Eigenvalues --- 0.02555 0.02897 0.03339 0.03676 0.04154 Eigenvalues --- 0.04774 0.05315 0.06306 0.06386 0.07547 Eigenvalues --- 0.07660 0.08538 0.10406 0.10623 0.10988 Eigenvalues --- 0.12071 0.16620 0.18410 0.27862 0.30158 Eigenvalues --- 0.32050 0.33052 0.35180 0.36439 0.36528 Eigenvalues --- 0.37406 0.39866 0.39993 0.40848 0.41130 Eigenvalues --- 0.41340 0.860541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09186 0.05273 0.00510 -0.00095 0.61441 R6 R7 R8 R9 R10 1 -0.02527 -0.09410 -0.01498 0.47132 -0.02268 R11 R12 R13 R14 R15 1 0.00420 0.16956 -0.00238 -0.00080 -0.10143 R16 R17 R18 R19 A1 1 0.22307 -0.00306 -0.00152 0.24885 0.02552 A2 A3 A4 A5 A6 1 0.00679 -0.03293 0.03396 -0.02438 0.09544 A7 A8 A9 A10 A11 1 0.00894 0.03689 0.06862 0.02417 0.09042 A12 A13 A14 A15 A16 1 0.04918 0.01720 -0.02812 0.01026 -0.03591 A17 A18 A19 A20 A21 1 -0.03460 -0.03886 -0.03830 -0.02671 -0.04818 A22 A23 A24 A25 A26 1 -0.02379 0.01452 0.04847 -0.04165 0.03836 A27 A28 A29 A30 A31 1 -0.03948 -0.01778 0.00879 -0.06467 -0.05650 A32 A33 A34 A35 A36 1 0.04580 0.03422 0.02555 0.01649 -0.06702 A37 D1 D2 D3 D4 1 -0.06336 -0.01301 -0.02515 0.16334 0.00890 D5 D6 D7 D8 D9 1 -0.00323 0.18526 0.00156 0.02595 -0.01990 D10 D11 D12 D13 D14 1 0.00449 0.02266 0.00266 0.03405 -0.00774 D15 D16 D17 D18 D19 1 -0.02774 0.00365 0.08701 0.06234 -0.03998 D20 D21 D22 D23 D24 1 -0.06465 -0.12869 -0.15337 0.01272 -0.01649 D25 D26 D27 D28 D29 1 -0.00745 0.00416 -0.04211 0.04761 0.01028 D30 D31 D32 D33 D34 1 -0.00142 -0.04770 0.04202 0.00469 0.04816 D35 D36 D37 D38 D39 1 0.00189 0.09161 0.05428 -0.04195 -0.08822 D40 D41 D42 D43 D44 1 0.00150 -0.03583 -0.00206 -0.04833 0.04139 D45 1 0.00406 RFO step: Lambda0=2.228913356D-02 Lambda=-6.52633738D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.02898441 RMS(Int)= 0.00093132 Iteration 2 RMS(Cart)= 0.00076768 RMS(Int)= 0.00059953 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00059953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75435 -0.02686 0.00000 -0.05445 -0.05440 2.69994 R2 2.53899 0.03510 0.00000 0.02810 0.02840 2.56739 R3 2.04777 0.01007 0.00000 0.00975 0.00975 2.05752 R4 2.05511 0.00823 0.00000 0.00527 0.00527 2.06038 R5 4.35100 -0.05055 0.00000 0.05589 0.05547 4.40647 R6 2.05074 0.02114 0.00000 0.01012 0.01004 2.06078 R7 2.76049 -0.02672 0.00000 -0.05298 -0.05275 2.70774 R8 2.05425 0.00645 0.00000 0.00448 0.00462 2.05887 R9 4.11546 -0.04075 0.00000 0.04853 0.04840 4.16386 R10 2.05184 0.01995 0.00000 0.01093 0.01104 2.06288 R11 2.04674 0.00988 0.00000 0.00922 0.00922 2.05596 R12 4.86059 -0.00292 0.00000 0.03097 0.03097 4.89156 R13 2.06180 0.00672 0.00000 0.00492 0.00492 2.06671 R14 2.06033 0.00753 0.00000 0.00591 0.00591 2.06624 R15 2.78893 -0.02822 0.00000 -0.06760 -0.06790 2.72103 R16 5.18415 -0.01650 0.00000 -0.00403 -0.00403 5.18012 R17 2.06154 0.00716 0.00000 0.00471 0.00471 2.06625 R18 2.06009 0.00791 0.00000 0.00568 0.00568 2.06577 R19 5.25728 -0.01685 0.00000 0.00046 0.00071 5.25799 A1 2.04054 0.00756 0.00000 0.01967 0.01975 2.06028 A2 2.10805 -0.00656 0.00000 -0.00276 -0.00287 2.10518 A3 2.13413 -0.00108 0.00000 -0.01741 -0.01750 2.11663 A4 2.01500 0.01070 0.00000 0.02632 0.02507 2.04007 A5 1.78987 -0.02331 0.00000 -0.04432 -0.04388 1.74598 A6 1.95804 0.00569 0.00000 0.04275 0.04124 1.99928 A7 1.90386 -0.00364 0.00000 -0.01663 -0.01660 1.88726 A8 1.95299 -0.00215 0.00000 0.01190 0.00977 1.96276 A9 2.00558 0.00252 0.00000 0.02735 0.02627 2.03185 A10 1.89795 -0.02936 0.00000 -0.04723 -0.04678 1.85118 A11 1.94927 0.00524 0.00000 0.03890 0.03732 1.98659 A12 1.96129 -0.00169 0.00000 0.01247 0.01059 1.97187 A13 2.03645 0.00719 0.00000 0.01680 0.01705 2.05350 A14 2.13785 -0.00064 0.00000 -0.01585 -0.01604 2.12181 A15 2.10847 -0.00661 0.00000 -0.00142 -0.00163 2.10684 A16 1.92849 -0.01003 0.00000 -0.04217 -0.04227 1.88621 A17 1.93714 -0.01001 0.00000 -0.04301 -0.04300 1.89413 A18 1.74164 0.01473 0.00000 0.01643 0.01626 1.75791 A19 1.71076 -0.01088 0.00000 -0.04687 -0.04660 1.66416 A20 1.69252 -0.01144 0.00000 -0.04448 -0.04429 1.64823 A21 2.17254 0.01519 0.00000 0.01517 0.01501 2.18755 A22 0.69018 0.00589 0.00000 0.00445 0.00398 0.69417 A23 1.90707 0.00354 0.00000 0.01427 0.01235 1.91942 A24 1.97836 0.00205 0.00000 0.02646 0.02627 2.00463 A25 1.69427 -0.00886 0.00000 -0.03918 -0.03948 1.65479 A26 1.96652 -0.00064 0.00000 0.02325 0.02291 1.98943 A27 2.31752 -0.00550 0.00000 -0.03586 -0.03625 2.28127 A28 1.57322 0.00979 0.00000 0.01227 0.01268 1.58590 A29 1.93173 0.00995 0.00000 0.01041 0.01017 1.94191 A30 1.82807 -0.00791 0.00000 -0.04225 -0.04212 1.78595 A31 1.82686 -0.01162 0.00000 -0.04726 -0.04689 1.77998 A32 1.98510 0.00333 0.00000 0.02943 0.02924 2.01434 A33 1.97485 0.00198 0.00000 0.02607 0.02553 2.00038 A34 1.73772 0.00743 0.00000 0.01263 0.01297 1.75068 A35 1.90502 0.00236 0.00000 0.01218 0.00993 1.91496 A36 1.62434 -0.00880 0.00000 -0.04409 -0.04419 1.58015 A37 2.21209 -0.00733 0.00000 -0.04265 -0.04279 2.16930 D1 3.09140 -0.01103 0.00000 -0.02690 -0.02747 3.06393 D2 1.02347 0.00338 0.00000 0.00927 0.00949 1.03296 D3 -0.92626 0.00125 0.00000 0.05572 0.05669 -0.86957 D4 -0.01796 -0.00820 0.00000 -0.00955 -0.01025 -0.02821 D5 -2.08589 0.00621 0.00000 0.02663 0.02671 -2.05918 D6 2.24755 0.00408 0.00000 0.07307 0.07391 2.32147 D7 -0.00123 -0.00022 0.00000 -0.00132 -0.00135 -0.00259 D8 -3.11222 0.00224 0.00000 0.01670 0.01639 -3.09583 D9 3.10761 -0.00321 0.00000 -0.01865 -0.01840 3.08922 D10 -0.00337 -0.00074 0.00000 -0.00063 -0.00065 -0.00402 D11 -0.94861 0.00050 0.00000 0.00286 0.00312 -0.94549 D12 -3.09489 -0.00416 0.00000 -0.01222 -0.01145 -3.10634 D13 1.18458 0.00123 0.00000 0.01097 0.01054 1.19513 D14 -3.09328 0.00276 0.00000 0.00494 0.00509 -3.08819 D15 1.04363 -0.00190 0.00000 -0.01013 -0.00948 1.03415 D16 -0.96009 0.00349 0.00000 0.01305 0.01251 -0.94757 D17 -3.09664 0.00079 0.00000 0.02497 0.02555 -3.07109 D18 0.01489 -0.00152 0.00000 0.00699 0.00769 0.02259 D19 -1.19211 0.00587 0.00000 -0.00061 -0.00103 -1.19313 D20 1.91943 0.00356 0.00000 -0.01858 -0.01889 1.90054 D21 0.92601 -0.00394 0.00000 -0.05352 -0.05434 0.87167 D22 -2.24564 -0.00625 0.00000 -0.07150 -0.07220 -2.31784 D23 3.09168 0.00316 0.00000 0.01516 0.01423 3.10591 D24 -1.07303 -0.00588 0.00000 -0.02426 -0.02329 -1.09633 D25 1.00432 -0.00284 0.00000 -0.00646 -0.00649 0.99783 D26 -0.00544 -0.00246 0.00000 -0.00286 -0.00284 -0.00828 D27 2.04686 -0.00346 0.00000 -0.03018 -0.03038 2.01648 D28 -2.04953 0.00425 0.00000 0.03308 0.03330 -2.01623 D29 0.34228 0.00214 0.00000 0.00639 0.00632 0.34860 D30 0.01648 -0.00104 0.00000 -0.00397 -0.00382 0.01266 D31 2.06878 -0.00204 0.00000 -0.03129 -0.03136 2.03742 D32 -2.02761 0.00567 0.00000 0.03198 0.03233 -1.99529 D33 0.36420 0.00356 0.00000 0.00529 0.00535 0.36955 D34 -2.05588 -0.00010 0.00000 0.02580 0.02603 -2.02986 D35 -0.00359 -0.00110 0.00000 -0.00152 -0.00151 -0.00510 D36 2.18320 0.00661 0.00000 0.06174 0.06217 2.24538 D37 -1.70817 0.00450 0.00000 0.03505 0.03520 -1.67297 D38 2.05014 -0.00605 0.00000 -0.03387 -0.03405 2.01609 D39 -2.18075 -0.00704 0.00000 -0.06119 -0.06159 -2.24234 D40 0.00604 0.00066 0.00000 0.00207 0.00210 0.00814 D41 2.39785 -0.00144 0.00000 -0.02462 -0.02488 2.37297 D42 -0.34948 -0.00537 0.00000 -0.00997 -0.00994 -0.35943 D43 1.70281 -0.00636 0.00000 -0.03729 -0.03748 1.66533 D44 -2.39358 0.00134 0.00000 0.02598 0.02620 -2.36738 D45 -0.00177 -0.00076 0.00000 -0.00071 -0.00078 -0.00254 Item Value Threshold Converged? Maximum Force 0.050548 0.000450 NO RMS Force 0.011716 0.000300 NO Maximum Displacement 0.112037 0.001800 NO RMS Displacement 0.028991 0.001200 NO Predicted change in Energy=-1.346119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021886 0.031352 0.085922 2 6 0 -0.066626 -0.085187 1.507157 3 6 0 2.388065 -0.081539 0.393539 4 6 0 1.257358 0.031923 -0.479246 5 1 0 -0.875378 0.162919 -0.516639 6 1 0 1.393367 0.159760 -1.551082 7 1 0 3.369870 -0.010611 -0.073419 8 1 0 -1.061254 -0.008617 1.947181 9 6 0 2.463119 1.797652 1.541614 10 1 0 3.296084 1.731123 2.247186 11 1 0 2.628785 2.623980 0.844999 12 6 0 1.156209 1.794662 2.146020 13 1 0 1.143897 1.721501 3.236913 14 1 0 0.503643 2.610283 1.823662 15 1 0 0.514783 -0.904308 1.931697 16 1 0 2.313767 -0.904699 1.106662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428749 0.000000 3 C 2.388761 2.695490 0.000000 4 C 1.358605 2.390072 1.432874 0.000000 5 H 1.088794 2.193487 3.396799 2.137082 0.000000 6 H 2.139447 3.397706 2.197545 1.087968 2.493449 7 H 3.352037 3.783290 1.089505 2.151561 4.271848 8 H 2.153851 1.090307 3.783772 3.356360 2.476769 9 C 3.346413 3.153709 2.203422 2.942029 4.249038 10 H 4.275588 3.892870 2.747044 3.804880 5.243957 11 H 3.754177 3.878566 2.753470 3.217638 4.493332 12 C 2.939379 2.331802 2.847594 3.163779 3.725544 13 H 3.747567 2.778766 3.589385 4.083796 4.538260 14 H 3.146858 2.773254 3.583603 3.538278 3.656269 15 H 2.127273 1.090518 2.559700 2.690835 3.010958 16 H 2.677838 2.549169 1.091630 2.123291 3.734375 6 7 8 9 10 6 H 0.000000 7 H 2.473678 0.000000 8 H 4.276840 4.870081 0.000000 9 C 3.659485 2.588503 3.980993 0.000000 10 H 4.529498 2.902462 4.701393 1.093658 0.000000 11 H 3.652375 2.886827 4.664950 1.093406 1.791260 12 C 4.049409 3.617349 2.865047 1.439906 2.143207 13 H 5.042437 4.348962 3.085354 2.149462 2.368873 14 H 4.264455 4.322414 3.053326 2.139969 2.958044 15 H 3.746185 3.601487 1.812842 3.353918 3.844563 16 H 3.007293 1.818609 3.591685 2.741202 3.035342 11 12 13 14 15 11 H 0.000000 12 C 2.132816 0.000000 13 H 2.956453 1.093413 0.000000 14 H 2.339700 1.093158 1.788054 0.000000 15 H 4.254260 2.782408 2.999041 3.516268 0.000000 16 H 3.552363 3.115566 3.578197 4.018176 1.979147 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 1.472177 -0.403789 -0.392241 2 6 0 0.784063 -1.284824 0.497478 3 6 0 0.130994 1.329660 0.557792 4 6 0 1.146940 0.915002 -0.363641 5 1 0 2.200807 -0.790981 -1.102629 6 1 0 1.604301 1.629378 -1.044936 7 1 0 -0.162051 2.378206 0.516582 8 1 0 1.005525 -2.348579 0.407197 9 6 0 -1.753934 0.459943 -0.180929 10 1 0 -2.548795 0.726625 0.521328 11 1 0 -1.968815 0.882409 -1.166264 12 6 0 -1.412107 -0.938584 -0.205554 13 1 0 -1.979721 -1.572527 0.481093 14 1 0 -1.405010 -1.388063 -1.202004 15 1 0 0.758292 -0.951304 1.535423 16 1 0 0.286676 0.970386 1.576782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5815539 3.2034207 2.2556142 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 121.5138519408 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= 100.351509 Diff= 0.960D+02 RMSDP= 0.243D+00. It= 2 PL= 0.786D-01 DiagD=T ESCF= 22.626293 Diff=-0.777D+02 RMSDP= 0.478D-01. It= 3 PL= 0.487D-01 DiagD=F ESCF= 7.641557 Diff=-0.150D+02 RMSDP= 0.484D-01. It= 4 PL= 0.796D-02 DiagD=F ESCF= -0.753283 Diff=-0.839D+01 RMSDP= 0.101D-01. It= 5 PL= 0.126D-01 DiagD=F ESCF= 4.847944 Diff= 0.560D+01 RMSDP= 0.530D-02. It= 6 PL= 0.495D-02 DiagD=F ESCF= 4.696491 Diff=-0.151D+00 RMSDP= 0.245D-02. It= 7 PL= 0.120D-02 DiagD=F ESCF= 4.670629 Diff=-0.259D-01 RMSDP= 0.416D-03. It= 8 PL= 0.247D-03 DiagD=F ESCF= 4.679040 Diff= 0.841D-02 RMSDP= 0.234D-03. It= 9 PL= 0.153D-03 DiagD=F ESCF= 4.678787 Diff=-0.253D-03 RMSDP= 0.349D-03. It= 10 PL= 0.651D-04 DiagD=F ESCF= 4.678400 Diff=-0.387D-03 RMSDP= 0.867D-04. It= 11 PL= 0.424D-04 DiagD=F ESCF= 4.678553 Diff= 0.152D-03 RMSDP= 0.541D-04. It= 12 PL= 0.343D-04 DiagD=F ESCF= 4.678539 Diff=-0.135D-04 RMSDP= 0.153D-03. It= 13 PL= 0.137D-04 DiagD=F ESCF= 4.678475 Diff=-0.641D-04 RMSDP= 0.134D-04. It= 14 PL= 0.895D-05 DiagD=F ESCF= 4.678521 Diff= 0.463D-04 RMSDP= 0.331D-05. It= 15 PL= 0.241D-05 DiagD=F ESCF= 4.678521 Diff=-0.534D-07 RMSDP= 0.252D-05. It= 16 PL= 0.941D-06 DiagD=F ESCF= 4.678521 Diff=-0.242D-07 RMSDP= 0.881D-06. It= 17 PL= 0.650D-06 DiagD=F ESCF= 4.678521 Diff= 0.352D-08 RMSDP= 0.663D-06. 3-point extrapolation. It= 18 PL= 0.458D-06 DiagD=F ESCF= 4.678521 Diff=-0.198D-08 RMSDP= 0.191D-05. It= 19 PL= 0.207D-05 DiagD=F ESCF= 4.678521 Diff=-0.879D-09 RMSDP= 0.675D-06. It= 20 PL= 0.555D-06 DiagD=F ESCF= 4.678521 Diff= 0.184D-08 RMSDP= 0.591D-06. It= 21 PL= 0.424D-06 DiagD=F ESCF= 4.678521 Diff=-0.155D-08 RMSDP= 0.172D-05. It= 22 PL= 0.139D-06 DiagD=F ESCF= 4.678521 Diff=-0.797D-08 RMSDP= 0.120D-06. It= 23 PL= 0.103D-06 DiagD=F ESCF= 4.678521 Diff= 0.589D-08 RMSDP= 0.612D-07. Energy= 0.171935855446 NIter= 24. Dipole moment= -0.127007 -0.000892 0.040305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013005869 0.000138238 0.037526347 2 6 -0.000086748 0.020080212 -0.025487931 3 6 -0.003410894 0.024457816 -0.022728006 4 6 0.035997960 0.000641905 0.015126463 5 1 -0.006628733 0.005621993 -0.002210700 6 1 0.002768749 0.005283762 -0.006361476 7 1 0.008327936 0.005249835 -0.000705216 8 1 -0.002940533 0.010267684 0.006607358 9 6 -0.048980951 -0.022814022 0.010503343 10 1 0.007655356 -0.018669533 -0.003216383 11 1 0.001761014 -0.008935747 -0.018788149 12 6 0.024368267 -0.010126793 -0.015237657 13 1 -0.006494449 -0.017883593 0.003927519 14 1 -0.014380020 -0.008034342 -0.010701191 15 1 0.012343090 0.006776866 0.013198849 16 1 0.002705825 0.007945718 0.018546829 ------------------------------------------------------------------- Cartesian Forces: Max 0.048980951 RMS 0.015847893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035818118 RMS 0.009179543 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 --- -0.07895 -0.00394 -0.00059 0.00944 0.01124 Eigenvalues --- 0.01176 0.01281 0.02020 0.02362 0.02519 Eigenvalues --- 0.02609 0.02954 0.03406 0.03636 0.04107 Eigenvalues --- 0.04737 0.05294 0.06305 0.06467 0.07510 Eigenvalues --- 0.07667 0.08538 0.10389 0.10611 0.10937 Eigenvalues --- 0.11966 0.16602 0.18472 0.27835 0.30128 Eigenvalues --- 0.31981 0.33002 0.35100 0.36434 0.36527 Eigenvalues --- 0.37312 0.39866 0.39977 0.40828 0.41118 Eigenvalues --- 0.41338 0.853381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.10516 0.07842 0.00563 0.00143 0.59510 R6 R7 R8 R9 R10 1 -0.02385 -0.11258 -0.01453 0.47448 -0.02271 R11 R12 R13 R14 R15 1 0.00488 0.15723 -0.00185 0.00015 -0.10683 R16 R17 R18 R19 A1 1 0.18021 -0.00229 -0.00043 0.19597 0.02678 A2 A3 A4 A5 A6 1 0.00790 -0.03554 0.03543 -0.01832 0.10133 A7 A8 A9 A10 A11 1 -0.00008 0.02841 0.07255 0.02496 0.10171 A12 A13 A14 A15 A16 1 0.03808 0.01676 -0.03085 0.01308 -0.04123 A17 A18 A19 A20 A21 1 -0.04408 -0.03783 -0.04710 -0.03513 -0.04580 A22 A23 A24 A25 A26 1 -0.02202 0.01158 0.05393 -0.05088 0.04058 A27 A28 A29 A30 A31 1 -0.04547 -0.01546 0.00930 -0.06898 -0.06405 A32 A33 A34 A35 A36 1 0.05011 0.03561 0.03001 0.01201 -0.07750 A37 D1 D2 D3 D4 1 -0.06914 -0.02073 -0.02456 0.18309 -0.00006 D5 D6 D7 D8 D9 1 -0.00389 0.20375 0.00373 0.02729 -0.01577 D10 D11 D12 D13 D14 1 0.00780 0.02551 0.00321 0.03404 -0.00539 D15 D16 D17 D18 D19 1 -0.02769 0.00314 0.10294 0.07831 -0.03360 D20 D21 D22 D23 D24 1 -0.05823 -0.15004 -0.17468 0.01414 -0.02013 D25 D26 D27 D28 D29 1 -0.01111 0.00394 -0.04514 0.05625 0.01615 D30 D31 D32 D33 D34 1 -0.00355 -0.05263 0.04876 0.00866 0.05227 D35 D36 D37 D38 D39 1 0.00319 0.10459 0.06448 -0.05273 -0.10181 D40 D41 D42 D43 D44 1 -0.00041 -0.04052 -0.00780 -0.05688 0.04452 D45 1 0.00441 RFO step: Lambda0=3.783917772D-03 Lambda=-5.22628276D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.03644298 RMS(Int)= 0.00087788 Iteration 2 RMS(Cart)= 0.00070117 RMS(Int)= 0.00054458 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00054458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69994 -0.02124 0.00000 -0.04732 -0.04741 2.65253 R2 2.56739 0.03069 0.00000 0.03038 0.03052 2.59791 R3 2.05752 0.00737 0.00000 0.00843 0.00843 2.06595 R4 2.06038 0.00607 0.00000 0.00551 0.00551 2.06590 R5 4.40647 -0.03582 0.00000 -0.03171 -0.03215 4.37431 R6 2.06078 0.01484 0.00000 0.00965 0.00946 2.07024 R7 2.70774 -0.02143 0.00000 -0.04762 -0.04739 2.66035 R8 2.05887 0.00443 0.00000 0.00503 0.00509 2.06395 R9 4.16386 -0.02767 0.00000 -0.00538 -0.00551 4.15836 R10 2.06288 0.01403 0.00000 0.00992 0.00996 2.07284 R11 2.05596 0.00723 0.00000 0.00811 0.00811 2.06407 R12 4.89156 -0.00179 0.00000 0.00249 0.00258 4.89414 R13 2.06671 0.00489 0.00000 0.00438 0.00438 2.07109 R14 2.06624 0.00548 0.00000 0.00529 0.00529 2.07153 R15 2.72103 -0.02131 0.00000 -0.05565 -0.05579 2.66523 R16 5.18012 -0.01441 0.00000 -0.06119 -0.06111 5.11901 R17 2.06625 0.00519 0.00000 0.00431 0.00431 2.07056 R18 2.06577 0.00575 0.00000 0.00521 0.00521 2.07098 R19 5.25799 -0.01452 0.00000 -0.06893 -0.06865 5.18934 A1 2.06028 0.00586 0.00000 0.01634 0.01625 2.07653 A2 2.10518 -0.00468 0.00000 -0.00178 -0.00179 2.10339 A3 2.11663 -0.00130 0.00000 -0.01526 -0.01527 2.10136 A4 2.04007 0.00776 0.00000 0.02043 0.01922 2.05929 A5 1.74598 -0.01761 0.00000 -0.03622 -0.03592 1.71006 A6 1.99928 0.00561 0.00000 0.03683 0.03554 2.03482 A7 1.88726 -0.00344 0.00000 -0.02203 -0.02188 1.86539 A8 1.96276 -0.00151 0.00000 0.00803 0.00643 1.96919 A9 2.03185 0.00307 0.00000 0.02410 0.02325 2.05510 A10 1.85118 -0.02215 0.00000 -0.04788 -0.04746 1.80371 A11 1.98659 0.00543 0.00000 0.03586 0.03431 2.02090 A12 1.97187 -0.00133 0.00000 0.00536 0.00377 1.97564 A13 2.05350 0.00552 0.00000 0.01417 0.01439 2.06789 A14 2.12181 -0.00096 0.00000 -0.01479 -0.01495 2.10687 A15 2.10684 -0.00466 0.00000 -0.00015 -0.00035 2.10649 A16 1.88621 -0.00898 0.00000 -0.04460 -0.04470 1.84151 A17 1.89413 -0.00951 0.00000 -0.04874 -0.04884 1.84530 A18 1.75791 0.01134 0.00000 0.02189 0.02188 1.77979 A19 1.66416 -0.00990 0.00000 -0.05088 -0.05052 1.61364 A20 1.64823 -0.01031 0.00000 -0.04989 -0.04976 1.59848 A21 2.18755 0.01171 0.00000 0.02271 0.02269 2.21024 A22 0.69417 0.00431 0.00000 0.00916 0.00872 0.70289 A23 1.91942 0.00256 0.00000 0.01280 0.01077 1.93019 A24 2.00463 0.00253 0.00000 0.02496 0.02457 2.02921 A25 1.65479 -0.00842 0.00000 -0.04372 -0.04409 1.61070 A26 1.98943 0.00083 0.00000 0.02300 0.02275 2.01218 A27 2.28127 -0.00575 0.00000 -0.03747 -0.03787 2.24339 A28 1.58590 0.00783 0.00000 0.01524 0.01573 1.60164 A29 1.94191 0.00754 0.00000 0.00914 0.00911 1.95102 A30 1.78595 -0.00737 0.00000 -0.03946 -0.03932 1.74663 A31 1.77998 -0.01049 0.00000 -0.04755 -0.04725 1.73273 A32 2.01434 0.00350 0.00000 0.02712 0.02678 2.04112 A33 2.00038 0.00264 0.00000 0.02433 0.02377 2.02414 A34 1.75068 0.00591 0.00000 0.00996 0.01022 1.76090 A35 1.91496 0.00152 0.00000 0.01002 0.00796 1.92292 A36 1.58015 -0.00841 0.00000 -0.04487 -0.04489 1.53526 A37 2.16930 -0.00709 0.00000 -0.03903 -0.03898 2.13033 D1 3.06393 -0.00943 0.00000 -0.02855 -0.02903 3.03490 D2 1.03296 0.00275 0.00000 0.01256 0.01251 1.04547 D3 -0.86957 0.00354 0.00000 0.05048 0.05117 -0.81840 D4 -0.02821 -0.00678 0.00000 -0.01201 -0.01256 -0.04077 D5 -2.05918 0.00540 0.00000 0.02911 0.02898 -2.03020 D6 2.32147 0.00619 0.00000 0.06702 0.06764 2.38911 D7 -0.00259 -0.00031 0.00000 -0.00141 -0.00156 -0.00415 D8 -3.09583 0.00221 0.00000 0.01669 0.01638 -3.07945 D9 3.08922 -0.00308 0.00000 -0.01766 -0.01761 3.07161 D10 -0.00402 -0.00056 0.00000 0.00044 0.00033 -0.00369 D11 -0.94549 0.00043 0.00000 0.00189 0.00212 -0.94337 D12 -3.10634 -0.00318 0.00000 -0.01102 -0.01030 -3.11664 D13 1.19513 0.00107 0.00000 0.00685 0.00654 1.20167 D14 -3.08819 0.00194 0.00000 0.00625 0.00625 -3.08194 D15 1.03415 -0.00166 0.00000 -0.00666 -0.00617 1.02798 D16 -0.94757 0.00258 0.00000 0.01120 0.01068 -0.93689 D17 -3.07109 0.00195 0.00000 0.02330 0.02384 -3.04725 D18 0.02259 -0.00044 0.00000 0.00494 0.00548 0.02806 D19 -1.19313 0.00439 0.00000 0.00830 0.00800 -1.18513 D20 1.90054 0.00199 0.00000 -0.01006 -0.01036 1.89018 D21 0.87167 -0.00541 0.00000 -0.05165 -0.05230 0.81936 D22 -2.31784 -0.00781 0.00000 -0.07001 -0.07067 -2.38851 D23 3.10591 0.00278 0.00000 0.01415 0.01328 3.11919 D24 -1.09633 -0.00459 0.00000 -0.02318 -0.02186 -1.11818 D25 0.99783 -0.00194 0.00000 -0.00636 -0.00606 0.99176 D26 -0.00828 -0.00175 0.00000 -0.00327 -0.00323 -0.01151 D27 2.01648 -0.00352 0.00000 -0.02963 -0.02978 1.98669 D28 -2.01623 0.00473 0.00000 0.03539 0.03563 -1.98060 D29 0.34860 0.00227 0.00000 0.00996 0.01003 0.35863 D30 0.01266 -0.00111 0.00000 -0.00559 -0.00546 0.00720 D31 2.03742 -0.00288 0.00000 -0.03195 -0.03202 2.00540 D32 -1.99529 0.00537 0.00000 0.03307 0.03340 -1.96189 D33 0.36955 0.00291 0.00000 0.00764 0.00780 0.37735 D34 -2.02986 0.00091 0.00000 0.02545 0.02564 -2.00422 D35 -0.00510 -0.00086 0.00000 -0.00092 -0.00092 -0.00601 D36 2.24538 0.00739 0.00000 0.06410 0.06450 2.30988 D37 -1.67297 0.00492 0.00000 0.03867 0.03890 -1.63407 D38 2.01609 -0.00591 0.00000 -0.03785 -0.03799 1.97810 D39 -2.24234 -0.00768 0.00000 -0.06421 -0.06455 -2.30688 D40 0.00814 0.00057 0.00000 0.00081 0.00087 0.00901 D41 2.37297 -0.00189 0.00000 -0.02462 -0.02473 2.34824 D42 -0.35943 -0.00458 0.00000 -0.01416 -0.01423 -0.37365 D43 1.66533 -0.00635 0.00000 -0.04052 -0.04078 1.62455 D44 -2.36738 0.00190 0.00000 0.02450 0.02464 -2.34274 D45 -0.00254 -0.00056 0.00000 -0.00094 -0.00097 -0.00351 Item Value Threshold Converged? Maximum Force 0.035818 0.000450 NO RMS Force 0.009180 0.000300 NO Maximum Displacement 0.126315 0.001800 NO RMS Displacement 0.036428 0.001200 NO Predicted change in Energy=-1.815666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035264 0.054354 0.120564 2 6 0 -0.072854 -0.088884 1.512705 3 6 0 2.407457 -0.095195 0.381428 4 6 0 1.283951 0.049168 -0.454506 5 1 0 -0.854346 0.229762 -0.490197 6 1 0 1.404874 0.216252 -1.527115 7 1 0 3.395709 -0.007480 -0.075256 8 1 0 -1.062580 0.019214 1.964256 9 6 0 2.431104 1.782103 1.529218 10 1 0 3.283913 1.697237 2.212352 11 1 0 2.603196 2.577366 0.794638 12 6 0 1.152225 1.777634 2.123880 13 1 0 1.112247 1.684342 3.214864 14 1 0 0.462997 2.559792 1.785905 15 1 0 0.517989 -0.889797 1.970544 16 1 0 2.346428 -0.895676 1.128888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403661 0.000000 3 C 2.391174 2.726128 0.000000 4 C 1.374755 2.393721 1.407797 0.000000 5 H 1.093253 2.173449 3.391855 2.146206 0.000000 6 H 2.148695 3.393714 2.178235 1.092259 2.485851 7 H 3.366713 3.815649 1.092198 2.146290 4.276848 8 H 2.146089 1.093225 3.815703 3.370091 2.472252 9 C 3.272533 3.125808 2.200507 2.873010 4.157160 10 H 4.198614 3.866215 2.708001 3.718617 5.155816 11 H 3.662545 3.845225 2.711391 3.113287 4.372258 12 C 2.868897 2.314788 2.849427 3.106932 3.640828 13 H 3.659432 2.728762 3.587852 4.020890 4.439681 14 H 3.038673 2.716112 3.578050 3.463617 3.513556 15 H 2.132339 1.095524 2.593602 2.710945 3.031825 16 H 2.694579 2.578984 1.096901 2.128080 3.759388 6 7 8 9 10 6 H 0.000000 7 H 2.474141 0.000000 8 H 4.279816 4.902720 0.000000 9 C 3.584161 2.589866 3.937367 0.000000 10 H 4.439338 2.855120 4.665759 1.095973 0.000000 11 H 3.521558 2.840109 4.620612 1.096205 1.802197 12 C 3.978883 3.613316 2.832468 1.410381 2.135038 13 H 4.972654 4.347568 3.011070 2.142509 2.391930 14 H 4.165983 4.319214 2.968793 2.131698 2.980508 15 H 3.774060 3.639375 1.823332 3.315694 3.794938 16 H 3.029399 1.827524 3.627148 2.708863 2.962427 11 12 13 14 15 11 H 0.000000 12 C 2.124094 0.000000 13 H 2.979583 1.095695 0.000000 14 H 2.358680 1.095917 1.797182 0.000000 15 H 4.213320 2.746080 2.920217 3.454965 0.000000 16 H 3.498525 3.092365 3.539915 3.989894 2.012861 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 1.439052 -0.392194 -0.389015 2 6 0 0.812326 -1.276333 0.503049 3 6 0 0.113980 1.358246 0.558538 4 6 0 1.091836 0.937733 -0.362797 5 1 0 2.146150 -0.764734 -1.134956 6 1 0 1.518579 1.640020 -1.082319 7 1 0 -0.218100 2.397543 0.508743 8 1 0 1.024054 -2.343984 0.400914 9 6 0 -1.726969 0.410875 -0.186867 10 1 0 -2.511950 0.697608 0.522179 11 1 0 -1.913831 0.857593 -1.170326 12 6 0 -1.368330 -0.953051 -0.202973 13 1 0 -1.895529 -1.613364 0.494591 14 1 0 -1.305088 -1.421077 -1.191905 15 1 0 0.747045 -0.954076 1.548067 16 1 0 0.237303 0.992814 1.585398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5253315 3.3291663 2.3081623 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 122.2585154581 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= 0.699D+00 DiagD=T ESCF= 9.933953 Diff= 0.560D+01 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 4.603023 Diff=-0.533D+01 RMSDP= 0.605D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 4.232024 Diff=-0.371D+00 RMSDP= 0.295D-02. It= 4 PL= 0.164D-02 DiagD=F ESCF= 4.175101 Diff=-0.569D-01 RMSDP= 0.793D-03. It= 5 PL= 0.703D-03 DiagD=F ESCF= 4.186877 Diff= 0.118D-01 RMSDP= 0.593D-03. 3-point extrapolation. It= 6 PL= 0.476D-03 DiagD=F ESCF= 4.185169 Diff=-0.171D-02 RMSDP= 0.900D-03. It= 7 PL= 0.180D-02 DiagD=F ESCF= 4.181124 Diff=-0.404D-02 RMSDP= 0.857D-03. It= 8 PL= 0.727D-03 DiagD=F ESCF= 4.187762 Diff= 0.664D-02 RMSDP= 0.651D-03. It= 9 PL= 0.509D-03 DiagD=F ESCF= 4.185722 Diff=-0.204D-02 RMSDP= 0.118D-02. It= 10 PL= 0.161D-03 DiagD=F ESCF= 4.181243 Diff=-0.448D-02 RMSDP= 0.231D-03. 4-point extrapolation. It= 11 PL= 0.119D-03 DiagD=F ESCF= 4.183137 Diff= 0.189D-02 RMSDP= 0.179D-03. It= 12 PL= 0.204D-03 DiagD=F ESCF= 4.182884 Diff=-0.254D-03 RMSDP= 0.883D-03. It= 13 PL= 0.796D-04 DiagD=F ESCF= 4.180555 Diff=-0.233D-02 RMSDP= 0.112D-03. It= 14 PL= 0.587D-04 DiagD=F ESCF= 4.182841 Diff= 0.229D-02 RMSDP= 0.853D-04. 3-point extrapolation. It= 15 PL= 0.431D-04 DiagD=F ESCF= 4.182807 Diff=-0.349D-04 RMSDP= 0.219D-03. It= 16 PL= 0.171D-03 DiagD=F ESCF= 4.182791 Diff=-0.159D-04 RMSDP= 0.980D-04. It= 17 PL= 0.498D-04 DiagD=F ESCF= 4.182823 Diff= 0.319D-04 RMSDP= 0.754D-04. It= 18 PL= 0.381D-04 DiagD=F ESCF= 4.182795 Diff=-0.273D-04 RMSDP= 0.232D-03. It= 19 PL= 0.529D-05 DiagD=F ESCF= 4.182646 Diff=-0.149D-03 RMSDP= 0.518D-05. It= 20 PL= 0.551D-05 DiagD=F ESCF= 4.182755 Diff= 0.109D-03 RMSDP= 0.421D-05. 3-point extrapolation. It= 21 PL= 0.307D-05 DiagD=F ESCF= 4.182755 Diff=-0.854D-07 RMSDP= 0.815D-05. It= 22 PL= 0.987D-05 DiagD=F ESCF= 4.182755 Diff=-0.806D-07 RMSDP= 0.525D-05. It= 23 PL= 0.353D-05 DiagD=F ESCF= 4.182755 Diff= 0.148D-06 RMSDP= 0.401D-05. It= 24 PL= 0.249D-05 DiagD=F ESCF= 4.182755 Diff=-0.772D-07 RMSDP= 0.110D-04. It= 25 PL= 0.473D-06 DiagD=F ESCF= 4.182755 Diff=-0.342D-06 RMSDP= 0.600D-06. 4-point extrapolation. It= 26 PL= 0.314D-06 DiagD=F ESCF= 4.182755 Diff= 0.231D-06 RMSDP= 0.466D-06. It= 27 PL= 0.342D-06 DiagD=F ESCF= 4.182755 Diff= 0.741D-08 RMSDP= 0.270D-05. It= 28 PL= 0.309D-06 DiagD=F ESCF= 4.182755 Diff=-0.277D-07 RMSDP= 0.313D-06. It= 29 PL= 0.166D-06 DiagD=F ESCF= 4.182755 Diff= 0.184D-07 RMSDP= 0.236D-06. 3-point extrapolation. It= 30 PL= 0.123D-06 DiagD=F ESCF= 4.182755 Diff=-0.269D-09 RMSDP= 0.440D-06. It= 31 PL= 0.395D-06 DiagD=F ESCF= 4.182755 Diff=-0.286D-09 RMSDP= 0.299D-06. It= 32 PL= 0.141D-06 DiagD=F ESCF= 4.182755 Diff= 0.516D-09 RMSDP= 0.229D-06. It= 33 PL= 0.113D-06 DiagD=F ESCF= 4.182755 Diff=-0.259D-09 RMSDP= 0.484D-06. It= 34 PL= 0.709D-07 DiagD=F ESCF= 4.182755 Diff=-0.713D-09 RMSDP= 0.671D-07. Energy= 0.153716424306 NIter= 35. Dipole moment= -0.144485 -0.018096 0.049579 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009926312 -0.000958299 0.022843116 2 6 -0.003583906 0.009149171 -0.016041511 3 6 0.000770644 0.011461762 -0.018103638 4 6 0.023674700 -0.001369499 0.007838568 5 1 -0.003862317 0.006042325 -0.001502909 6 1 0.001482878 0.005616348 -0.003933411 7 1 0.006162098 0.004589697 -0.000079341 8 1 -0.001325021 0.008292298 0.005147701 9 6 -0.030779648 -0.009634524 0.010712101 10 1 0.005875026 -0.017553046 -0.004052827 11 1 0.001481424 -0.010105702 -0.016204671 12 6 0.015379840 0.000316224 -0.004590954 13 1 -0.005721071 -0.017059599 0.001951513 14 1 -0.012178576 -0.009257713 -0.009494555 15 1 0.010467243 0.009780589 0.010546009 16 1 0.002082998 0.010689970 0.014964808 ------------------------------------------------------------------- Cartesian Forces: Max 0.030779648 RMS 0.010961101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024187758 RMS 0.006590170 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 --- -0.08508 -0.00397 -0.00061 0.00946 0.01124 Eigenvalues --- 0.01162 0.01289 0.01995 0.02287 0.02393 Eigenvalues --- 0.02560 0.02814 0.03358 0.03610 0.04040 Eigenvalues --- 0.04662 0.05263 0.06287 0.06614 0.07457 Eigenvalues --- 0.07570 0.08485 0.10397 0.10595 0.10815 Eigenvalues --- 0.11891 0.16579 0.18613 0.27861 0.30102 Eigenvalues --- 0.32011 0.33057 0.35173 0.36439 0.36526 Eigenvalues --- 0.37359 0.39866 0.39978 0.40815 0.41112 Eigenvalues --- 0.41334 0.851261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09431 0.08498 0.00624 0.00193 0.57646 R6 R7 R8 R9 R10 1 -0.02092 -0.10404 -0.01278 0.46929 -0.02021 R11 R12 R13 R14 R15 1 0.00564 0.15759 -0.00180 0.00017 -0.08987 R16 R17 R18 R19 A1 1 0.15831 -0.00218 -0.00024 0.17311 0.02916 A2 A3 A4 A5 A6 1 0.00630 -0.03668 0.03666 -0.01788 0.09838 A7 A8 A9 A10 A11 1 -0.01034 0.02026 0.06722 0.01979 0.10009 A12 A13 A14 A15 A16 1 0.03019 0.01913 -0.03218 0.01154 -0.05077 A17 A18 A19 A20 A21 1 -0.05255 -0.03481 -0.05549 -0.04401 -0.04246 A22 A23 A24 A25 A26 1 -0.02170 0.01177 0.05638 -0.06085 0.04103 A27 A28 A29 A30 A31 1 -0.05441 -0.01137 0.00550 -0.07404 -0.06960 A32 A33 A34 A35 A36 1 0.05335 0.03669 0.02965 0.01047 -0.08542 A37 D1 D2 D3 D4 1 -0.07581 -0.02847 -0.01887 0.19556 -0.00587 D5 D6 D7 D8 D9 1 0.00374 0.21816 0.00406 0.02938 -0.01685 D10 D11 D12 D13 D14 1 0.00847 0.02707 0.00621 0.03194 -0.00170 D15 D16 D17 D18 D19 1 -0.02256 0.00318 0.11039 0.08336 -0.03116 D20 D21 D22 D23 D24 1 -0.05819 -0.16501 -0.19204 0.01213 -0.02185 D25 D26 D27 D28 D29 1 -0.01362 0.00285 -0.05406 0.06487 0.01635 D30 D31 D32 D33 D34 1 -0.00323 -0.06014 0.05878 0.01027 0.06053 D35 D36 D37 D38 D39 1 0.00361 0.12254 0.07402 -0.06288 -0.11980 D40 D41 D42 D43 D44 1 -0.00087 -0.04939 -0.00966 -0.06658 0.05235 D45 1 0.00384 RFO step: Lambda0=3.701845564D-04 Lambda=-3.88566665D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.03719353 RMS(Int)= 0.00065335 Iteration 2 RMS(Cart)= 0.00050525 RMS(Int)= 0.00039846 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00039846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65253 -0.01056 0.00000 -0.01708 -0.01720 2.63534 R2 2.59791 0.02272 0.00000 0.02110 0.02114 2.61905 R3 2.06595 0.00495 0.00000 0.00550 0.00550 2.07145 R4 2.06590 0.00415 0.00000 0.00358 0.00358 2.06948 R5 4.37431 -0.02419 0.00000 -0.08290 -0.08318 4.29114 R6 2.07024 0.00967 0.00000 0.00674 0.00653 2.07677 R7 2.66035 -0.01127 0.00000 -0.01925 -0.01909 2.64126 R8 2.06395 0.00284 0.00000 0.00389 0.00395 2.06790 R9 4.15836 -0.01719 0.00000 -0.03106 -0.03105 4.12730 R10 2.07284 0.00909 0.00000 0.00597 0.00597 2.07881 R11 2.06407 0.00489 0.00000 0.00551 0.00551 2.06958 R12 4.89414 -0.00087 0.00000 -0.00706 -0.00702 4.88711 R13 2.07109 0.00340 0.00000 0.00200 0.00200 2.07309 R14 2.07153 0.00376 0.00000 0.00251 0.00251 2.07403 R15 2.66523 -0.00926 0.00000 -0.01358 -0.01362 2.65161 R16 5.11901 -0.01240 0.00000 -0.08817 -0.08811 5.03090 R17 2.07056 0.00360 0.00000 0.00209 0.00209 2.07265 R18 2.07098 0.00398 0.00000 0.00269 0.00269 2.07367 R19 5.18934 -0.01257 0.00000 -0.10540 -0.10523 5.08411 A1 2.07653 0.00440 0.00000 0.01101 0.01087 2.08741 A2 2.10339 -0.00299 0.00000 -0.00221 -0.00218 2.10122 A3 2.10136 -0.00155 0.00000 -0.00971 -0.00970 2.09166 A4 2.05929 0.00543 0.00000 0.01303 0.01223 2.07153 A5 1.71006 -0.01217 0.00000 -0.02163 -0.02157 1.68849 A6 2.03482 0.00489 0.00000 0.02436 0.02353 2.05835 A7 1.86539 -0.00334 0.00000 -0.02567 -0.02549 1.83989 A8 1.96919 -0.00115 0.00000 0.00830 0.00741 1.97659 A9 2.05510 0.00295 0.00000 0.01501 0.01455 2.06965 A10 1.80371 -0.01549 0.00000 -0.03949 -0.03929 1.76442 A11 2.02090 0.00481 0.00000 0.02623 0.02510 2.04600 A12 1.97564 -0.00103 0.00000 0.00585 0.00487 1.98051 A13 2.06789 0.00416 0.00000 0.01046 0.01059 2.07848 A14 2.10687 -0.00129 0.00000 -0.01029 -0.01041 2.09645 A15 2.10649 -0.00300 0.00000 -0.00124 -0.00140 2.10509 A16 1.84151 -0.00771 0.00000 -0.04485 -0.04486 1.79665 A17 1.84530 -0.00848 0.00000 -0.04858 -0.04868 1.79662 A18 1.77979 0.00829 0.00000 0.02251 0.02260 1.80239 A19 1.61364 -0.00846 0.00000 -0.04770 -0.04731 1.56633 A20 1.59848 -0.00881 0.00000 -0.04864 -0.04851 1.54996 A21 2.21024 0.00850 0.00000 0.02339 0.02345 2.23369 A22 0.70289 0.00299 0.00000 0.01115 0.01084 0.71373 A23 1.93019 0.00170 0.00000 0.01701 0.01523 1.94542 A24 2.02921 0.00262 0.00000 0.01872 0.01828 2.04748 A25 1.61070 -0.00762 0.00000 -0.04561 -0.04592 1.56479 A26 2.01218 0.00157 0.00000 0.01885 0.01865 2.03083 A27 2.24339 -0.00549 0.00000 -0.03597 -0.03622 2.20717 A28 1.60164 0.00593 0.00000 0.01430 0.01473 1.61636 A29 1.95102 0.00498 0.00000 0.00313 0.00323 1.95424 A30 1.74663 -0.00627 0.00000 -0.03305 -0.03287 1.71376 A31 1.73273 -0.00873 0.00000 -0.04121 -0.04104 1.69169 A32 2.04112 0.00339 0.00000 0.01960 0.01915 2.06027 A33 2.02414 0.00271 0.00000 0.01863 0.01808 2.04222 A34 1.76090 0.00414 0.00000 0.00220 0.00232 1.76322 A35 1.92292 0.00082 0.00000 0.01449 0.01300 1.93592 A36 1.53526 -0.00745 0.00000 -0.04095 -0.04088 1.49437 A37 2.13033 -0.00614 0.00000 -0.03060 -0.03034 2.09998 D1 3.03490 -0.00760 0.00000 -0.02472 -0.02503 3.00988 D2 1.04547 0.00213 0.00000 0.01487 0.01472 1.06019 D3 -0.81840 0.00468 0.00000 0.04208 0.04239 -0.77601 D4 -0.04077 -0.00524 0.00000 -0.00868 -0.00901 -0.04978 D5 -2.03020 0.00449 0.00000 0.03092 0.03074 -1.99946 D6 2.38911 0.00704 0.00000 0.05813 0.05841 2.44752 D7 -0.00415 -0.00035 0.00000 -0.00189 -0.00208 -0.00623 D8 -3.07945 0.00204 0.00000 0.01663 0.01640 -3.06305 D9 3.07161 -0.00276 0.00000 -0.01763 -0.01772 3.05388 D10 -0.00369 -0.00037 0.00000 0.00089 0.00076 -0.00294 D11 -0.94337 0.00069 0.00000 0.00176 0.00190 -0.94148 D12 -3.11664 -0.00195 0.00000 -0.00289 -0.00247 -3.11911 D13 1.20167 0.00103 0.00000 0.00097 0.00086 1.20253 D14 -3.08194 0.00136 0.00000 0.00631 0.00626 -3.07567 D15 1.02798 -0.00128 0.00000 0.00166 0.00189 1.02988 D16 -0.93689 0.00170 0.00000 0.00552 0.00522 -0.93167 D17 -3.04725 0.00258 0.00000 0.01953 0.01984 -3.02741 D18 0.02806 0.00026 0.00000 0.00065 0.00091 0.02898 D19 -1.18513 0.00331 0.00000 0.01429 0.01414 -1.17100 D20 1.89018 0.00098 0.00000 -0.00458 -0.00479 1.88539 D21 0.81936 -0.00598 0.00000 -0.04562 -0.04598 0.77338 D22 -2.38851 -0.00830 0.00000 -0.06450 -0.06491 -2.45341 D23 3.11919 0.00215 0.00000 0.00770 0.00704 3.12623 D24 -1.11818 -0.00334 0.00000 -0.01581 -0.01457 -1.13276 D25 0.99176 -0.00133 0.00000 -0.00466 -0.00427 0.98749 D26 -0.01151 -0.00120 0.00000 -0.00349 -0.00348 -0.01499 D27 1.98669 -0.00344 0.00000 -0.03123 -0.03136 1.95533 D28 -1.98060 0.00479 0.00000 0.03530 0.03552 -1.94507 D29 0.35863 0.00217 0.00000 0.01010 0.01024 0.36888 D30 0.00720 -0.00098 0.00000 -0.00483 -0.00476 0.00245 D31 2.00540 -0.00322 0.00000 -0.03257 -0.03263 1.97277 D32 -1.96189 0.00501 0.00000 0.03396 0.03425 -1.92764 D33 0.37735 0.00239 0.00000 0.00876 0.00897 0.38632 D34 -2.00422 0.00162 0.00000 0.02769 0.02784 -1.97638 D35 -0.00601 -0.00062 0.00000 -0.00005 -0.00004 -0.00605 D36 2.30988 0.00762 0.00000 0.06648 0.06685 2.37673 D37 -1.63407 0.00500 0.00000 0.04128 0.04157 -1.59251 D38 1.97810 -0.00554 0.00000 -0.03925 -0.03942 1.93868 D39 -2.30688 -0.00778 0.00000 -0.06699 -0.06730 -2.37418 D40 0.00901 0.00046 0.00000 -0.00047 -0.00041 0.00860 D41 2.34824 -0.00216 0.00000 -0.02566 -0.02569 2.32255 D42 -0.37365 -0.00378 0.00000 -0.01501 -0.01515 -0.38880 D43 1.62455 -0.00603 0.00000 -0.04275 -0.04303 1.58152 D44 -2.34274 0.00221 0.00000 0.02378 0.02385 -2.31889 D45 -0.00351 -0.00041 0.00000 -0.00142 -0.00143 -0.00494 Item Value Threshold Converged? Maximum Force 0.024188 0.000450 NO RMS Force 0.006590 0.000300 NO Maximum Displacement 0.115232 0.001800 NO RMS Displacement 0.037169 0.001200 NO Predicted change in Energy=-1.453425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049096 0.079162 0.144939 2 6 0 -0.070845 -0.078816 1.525322 3 6 0 2.430900 -0.101589 0.373436 4 6 0 1.305868 0.064517 -0.439133 5 1 0 -0.834787 0.290740 -0.467888 6 1 0 1.416095 0.261054 -1.510875 7 1 0 3.422491 -0.003688 -0.078925 8 1 0 -1.054298 0.059474 1.986826 9 6 0 2.404089 1.760745 1.514123 10 1 0 3.271190 1.654862 2.177754 11 1 0 2.578427 2.523113 0.744072 12 6 0 1.133402 1.755627 2.109290 13 1 0 1.074588 1.640947 3.198491 14 1 0 0.413999 2.504566 1.754745 15 1 0 0.528194 -0.863843 2.007653 16 1 0 2.379167 -0.876679 1.152338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394561 0.000000 3 C 2.399557 2.754286 0.000000 4 C 1.385940 2.403116 1.397697 0.000000 5 H 1.096162 2.166348 3.395065 2.152767 0.000000 6 H 2.154876 3.397793 2.170706 1.095175 2.480963 7 H 3.381829 3.844821 1.094288 2.148137 4.285137 8 H 2.147187 1.095120 3.843901 3.384624 2.475336 9 C 3.201309 3.083733 2.184074 2.810425 4.071806 10 H 4.122749 3.821061 2.654576 3.638652 5.071420 11 H 3.567824 3.794605 2.654844 3.010660 4.254687 12 C 2.800879 2.270772 2.854110 3.063340 3.558301 13 H 3.579803 2.658778 3.585660 3.971263 4.348691 14 H 2.933806 2.638479 3.573228 3.400349 3.376476 15 H 2.142078 1.098981 2.621448 2.730089 3.052717 16 H 2.712511 2.603509 1.100058 2.137896 3.783847 6 7 8 9 10 6 H 0.000000 7 H 2.479151 0.000000 8 H 4.286885 4.930816 0.000000 9 C 3.517929 2.586150 3.883067 0.000000 10 H 4.357759 2.804689 4.614278 1.097033 0.000000 11 H 3.398928 2.788277 4.561868 1.097532 1.813621 12 C 3.926736 3.622623 2.770913 1.403173 2.141257 13 H 4.919234 4.354185 2.915707 2.149191 2.422222 14 H 4.086786 4.324894 2.861509 2.138136 3.010727 15 H 3.799184 3.670235 1.832274 3.263590 3.727846 16 H 3.051990 1.834842 3.655329 2.662239 2.873306 11 12 13 14 15 11 H 0.000000 12 C 2.130950 0.000000 13 H 3.010634 1.096800 0.000000 14 H 2.388839 1.097339 1.807379 0.000000 15 H 4.155906 2.690395 2.826768 3.379820 0.000000 16 H 3.430010 3.065407 3.496729 3.956968 2.039076 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 1.410693 -0.385457 -0.381707 2 6 0 0.811168 -1.273217 0.511183 3 6 0 0.093088 1.385376 0.559539 4 6 0 1.054967 0.953846 -0.358137 5 1 0 2.101380 -0.752970 -1.149468 6 1 0 1.464733 1.644462 -1.102818 7 1 0 -0.260928 2.419090 0.499754 8 1 0 1.007509 -2.344714 0.398784 9 6 0 -1.692008 0.381623 -0.199466 10 1 0 -2.467934 0.688415 0.512784 11 1 0 -1.839328 0.850840 -1.180643 12 6 0 -1.322407 -0.971985 -0.205424 13 1 0 -1.821345 -1.645886 0.501604 14 1 0 -1.201883 -1.451375 -1.185124 15 1 0 0.708447 -0.958579 1.559138 16 1 0 0.176340 1.009601 1.590069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4553740 3.4705598 2.3600909 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 122.8921298721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.697D+00 DiagD=T ESCF= 9.515609 Diff= 0.518D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 4.184757 Diff=-0.533D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.823334 Diff=-0.361D+00 RMSDP= 0.253D-02. It= 4 PL= 0.157D-02 DiagD=F ESCF= 3.775899 Diff=-0.474D-01 RMSDP= 0.349D-03. It= 5 PL= 0.668D-03 DiagD=F ESCF= 3.788145 Diff= 0.122D-01 RMSDP= 0.227D-03. It= 6 PL= 0.288D-03 DiagD=F ESCF= 3.787873 Diff=-0.272D-03 RMSDP= 0.299D-03. It= 7 PL= 0.102D-03 DiagD=F ESCF= 3.787543 Diff=-0.330D-03 RMSDP= 0.888D-04. It= 8 PL= 0.638D-04 DiagD=F ESCF= 3.787623 Diff= 0.804D-04 RMSDP= 0.684D-04. 3-point extrapolation. It= 9 PL= 0.423D-04 DiagD=F ESCF= 3.787601 Diff=-0.226D-04 RMSDP= 0.168D-03. It= 10 PL= 0.157D-03 DiagD=F ESCF= 3.787589 Diff=-0.112D-04 RMSDP= 0.794D-04. It= 11 PL= 0.479D-04 DiagD=F ESCF= 3.787612 Diff= 0.222D-04 RMSDP= 0.607D-04. It= 12 PL= 0.351D-04 DiagD=F ESCF= 3.787594 Diff=-0.178D-04 RMSDP= 0.166D-03. It= 13 PL= 0.447D-05 DiagD=F ESCF= 3.787515 Diff=-0.787D-04 RMSDP= 0.820D-05. 4-point extrapolation. It= 14 PL= 0.365D-05 DiagD=F ESCF= 3.787569 Diff= 0.534D-04 RMSDP= 0.644D-05. It= 15 PL= 0.312D-05 DiagD=F ESCF= 3.787571 Diff= 0.197D-05 RMSDP= 0.172D-04. It= 16 PL= 0.147D-05 DiagD=F ESCF= 3.787568 Diff=-0.304D-05 RMSDP= 0.867D-06. It= 17 PL= 0.843D-06 DiagD=F ESCF= 3.787568 Diff= 0.592D-06 RMSDP= 0.674D-06. 3-point extrapolation. It= 18 PL= 0.537D-06 DiagD=F ESCF= 3.787568 Diff=-0.221D-08 RMSDP= 0.143D-05. It= 19 PL= 0.182D-05 DiagD=F ESCF= 3.787568 Diff=-0.157D-08 RMSDP= 0.815D-06. It= 20 PL= 0.631D-06 DiagD=F ESCF= 3.787568 Diff= 0.300D-08 RMSDP= 0.622D-06. It= 21 PL= 0.414D-06 DiagD=F ESCF= 3.787568 Diff=-0.186D-08 RMSDP= 0.147D-05. It= 22 PL= 0.808D-07 DiagD=F ESCF= 3.787568 Diff=-0.646D-08 RMSDP= 0.136D-06. 4-point extrapolation. It= 23 PL= 0.603D-07 DiagD=F ESCF= 3.787568 Diff= 0.390D-08 RMSDP= 0.105D-06. It= 24 PL= 0.806D-07 DiagD=F ESCF= 3.787568 Diff= 0.238D-09 RMSDP= 0.255D-06. It= 25 PL= 0.399D-07 DiagD=F ESCF= 3.787568 Diff=-0.498D-09 RMSDP= 0.200D-07. Energy= 0.139193290521 NIter= 26. Dipole moment= -0.152924 -0.032215 0.055770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003038890 -0.001833610 0.011959812 2 6 -0.001891219 0.006943388 -0.009534728 3 6 0.002207563 0.008554860 -0.011421276 4 6 0.010918617 -0.002250678 0.005889248 5 1 -0.002001021 0.005251896 -0.000782213 6 1 0.000848534 0.004774777 -0.002166875 7 1 0.004224507 0.003556234 0.000015636 8 1 -0.000357900 0.006331991 0.003638624 9 6 -0.023153957 -0.007043747 0.009109324 10 1 0.003874622 -0.014910595 -0.003732501 11 1 0.000805964 -0.009464664 -0.012616279 12 6 0.010966934 0.001608447 -0.001937678 13 1 -0.004009445 -0.014513276 0.000674195 14 1 -0.008988172 -0.008439673 -0.007755566 15 1 0.008032469 0.010394608 0.007622125 16 1 0.001561394 0.011040040 0.011038153 ------------------------------------------------------------------- Cartesian Forces: Max 0.023153957 RMS 0.007935037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019156032 RMS 0.004846236 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 --- -0.08261 -0.00380 -0.00055 0.00943 0.01120 Eigenvalues --- 0.01152 0.01338 0.01997 0.02269 0.02359 Eigenvalues --- 0.02581 0.02775 0.03337 0.03601 0.04101 Eigenvalues --- 0.04610 0.05224 0.06280 0.06485 0.07420 Eigenvalues --- 0.07499 0.08422 0.10392 0.10574 0.10694 Eigenvalues --- 0.11818 0.16557 0.18350 0.27838 0.30065 Eigenvalues --- 0.31919 0.33007 0.35162 0.36439 0.36525 Eigenvalues --- 0.37334 0.39866 0.39971 0.40811 0.41110 Eigenvalues --- 0.41332 0.851351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09150 0.08234 0.00585 0.00181 0.59798 R6 R7 R8 R9 R10 1 -0.01887 -0.10020 -0.01192 0.47349 -0.01761 R11 R12 R13 R14 R15 1 0.00524 0.16138 -0.00122 0.00066 -0.09369 R16 R17 R18 R19 A1 1 0.18024 -0.00162 0.00025 0.20438 0.02850 A2 A3 A4 A5 A6 1 0.00554 -0.03521 0.03430 -0.01497 0.08859 A7 A8 A9 A10 A11 1 -0.00674 0.00831 0.05829 0.02654 0.08885 A12 A13 A14 A15 A16 1 0.01957 0.01864 -0.03043 0.01031 -0.04099 A17 A18 A19 A20 A21 1 -0.04000 -0.03917 -0.04470 -0.03283 -0.04625 A22 A23 A24 A25 A26 1 -0.02636 0.00141 0.05171 -0.05063 0.03404 A27 A28 A29 A30 A31 1 -0.04819 -0.01056 0.00397 -0.06648 -0.05907 A32 A33 A34 A35 A36 1 0.04963 0.03094 0.03137 -0.00004 -0.07581 A37 D1 D2 D3 D4 1 -0.07073 -0.02708 -0.02136 0.18784 -0.00887 D5 D6 D7 D8 D9 1 -0.00316 0.20605 0.00477 0.02403 -0.01142 D10 D11 D12 D13 D14 1 0.00784 0.02792 0.00731 0.03218 -0.00114 D15 D16 D17 D18 D19 1 -0.02175 0.00312 0.10791 0.08652 -0.03579 D20 D21 D22 D23 D24 1 -0.05718 -0.15760 -0.17899 0.00889 -0.01934 D25 D26 D27 D28 D29 1 -0.01453 0.00320 -0.04819 0.05699 0.01218 D30 D31 D32 D33 D34 1 -0.00098 -0.05237 0.05280 0.00800 0.05465 D35 D36 D37 D38 D39 1 0.00325 0.10843 0.06363 -0.05419 -0.10558 D40 D41 D42 D43 D44 1 -0.00040 -0.04521 -0.00505 -0.05645 0.04873 D45 1 0.00393 RFO step: Lambda0=8.531413364D-04 Lambda=-2.87713868D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.03146178 RMS(Int)= 0.00065052 Iteration 2 RMS(Cart)= 0.00047860 RMS(Int)= 0.00041941 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00041941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63534 -0.00561 0.00000 -0.01114 -0.01119 2.62415 R2 2.61905 0.01101 0.00000 0.01431 0.01438 2.63342 R3 2.07145 0.00306 0.00000 0.00408 0.00408 2.07553 R4 2.06948 0.00265 0.00000 0.00224 0.00224 2.07172 R5 4.29114 -0.01916 0.00000 -0.04906 -0.04924 4.24190 R6 2.07677 0.00626 0.00000 0.00352 0.00348 2.08025 R7 2.64126 -0.00604 0.00000 -0.01192 -0.01180 2.62946 R8 2.06790 0.00190 0.00000 0.00284 0.00295 2.07085 R9 4.12730 -0.01310 0.00000 -0.01573 -0.01567 4.11163 R10 2.07881 0.00591 0.00000 0.00269 0.00272 2.08153 R11 2.06958 0.00306 0.00000 0.00419 0.00419 2.07377 R12 4.88711 -0.00093 0.00000 0.00209 0.00207 4.88918 R13 2.07309 0.00224 0.00000 0.00147 0.00147 2.07456 R14 2.07403 0.00241 0.00000 0.00172 0.00172 2.07575 R15 2.65161 -0.00822 0.00000 -0.02237 -0.02245 2.62917 R16 5.03090 -0.01108 0.00000 -0.08836 -0.08834 4.94257 R17 2.07265 0.00240 0.00000 0.00143 0.00143 2.07409 R18 2.07367 0.00264 0.00000 0.00196 0.00196 2.07563 R19 5.08411 -0.01143 0.00000 -0.09655 -0.09653 4.98758 A1 2.08741 0.00302 0.00000 0.01016 0.01006 2.09747 A2 2.10122 -0.00187 0.00000 -0.00267 -0.00269 2.09853 A3 2.09166 -0.00129 0.00000 -0.00887 -0.00890 2.08275 A4 2.07153 0.00354 0.00000 0.01273 0.01209 2.08362 A5 1.68849 -0.00798 0.00000 -0.01262 -0.01256 1.67594 A6 2.05835 0.00337 0.00000 0.02238 0.02144 2.07979 A7 1.83989 -0.00300 0.00000 -0.02537 -0.02521 1.81468 A8 1.97659 -0.00089 0.00000 0.00741 0.00629 1.98289 A9 2.06965 0.00192 0.00000 0.01109 0.01065 2.08031 A10 1.76442 -0.01071 0.00000 -0.02842 -0.02828 1.73614 A11 2.04600 0.00311 0.00000 0.02317 0.02207 2.06807 A12 1.98051 -0.00067 0.00000 0.00691 0.00603 1.98654 A13 2.07848 0.00294 0.00000 0.01007 0.01013 2.08861 A14 2.09645 -0.00112 0.00000 -0.00899 -0.00909 2.08737 A15 2.10509 -0.00197 0.00000 -0.00262 -0.00276 2.10234 A16 1.79665 -0.00628 0.00000 -0.05025 -0.05023 1.74642 A17 1.79662 -0.00689 0.00000 -0.05119 -0.05117 1.74544 A18 1.80239 0.00636 0.00000 0.02475 0.02479 1.82719 A19 1.56633 -0.00661 0.00000 -0.05010 -0.04963 1.51669 A20 1.54996 -0.00699 0.00000 -0.05113 -0.05088 1.49908 A21 2.23369 0.00646 0.00000 0.02458 0.02463 2.25832 A22 0.71373 0.00223 0.00000 0.00988 0.00956 0.72329 A23 1.94542 0.00139 0.00000 0.01677 0.01475 1.96017 A24 2.04748 0.00189 0.00000 0.01858 0.01811 2.06559 A25 1.56479 -0.00636 0.00000 -0.05255 -0.05284 1.51194 A26 2.03083 0.00132 0.00000 0.01844 0.01811 2.04894 A27 2.20717 -0.00456 0.00000 -0.03892 -0.03917 2.16800 A28 1.61636 0.00458 0.00000 0.01809 0.01849 1.63485 A29 1.95424 0.00297 0.00000 -0.00145 -0.00138 1.95286 A30 1.71376 -0.00461 0.00000 -0.03396 -0.03371 1.68005 A31 1.69169 -0.00648 0.00000 -0.03975 -0.03947 1.65221 A32 2.06027 0.00250 0.00000 0.01890 0.01829 2.07856 A33 2.04222 0.00209 0.00000 0.01767 0.01695 2.05917 A34 1.76322 0.00246 0.00000 -0.00049 -0.00035 1.76287 A35 1.93592 0.00065 0.00000 0.01526 0.01371 1.94963 A36 1.49437 -0.00576 0.00000 -0.04403 -0.04384 1.45054 A37 2.09998 -0.00447 0.00000 -0.02952 -0.02927 2.07071 D1 3.00988 -0.00578 0.00000 -0.02610 -0.02638 2.98349 D2 1.06019 0.00164 0.00000 0.00775 0.00763 1.06782 D3 -0.77601 0.00361 0.00000 0.04523 0.04549 -0.73052 D4 -0.04978 -0.00371 0.00000 -0.00637 -0.00667 -0.05645 D5 -1.99946 0.00371 0.00000 0.02748 0.02734 -1.97212 D6 2.44752 0.00568 0.00000 0.06496 0.06520 2.51273 D7 -0.00623 -0.00034 0.00000 -0.00144 -0.00160 -0.00783 D8 -3.06305 0.00175 0.00000 0.01929 0.01909 -3.04396 D9 3.05388 -0.00243 0.00000 -0.02078 -0.02086 3.03303 D10 -0.00294 -0.00033 0.00000 -0.00005 -0.00017 -0.00310 D11 -0.94148 0.00065 0.00000 0.00668 0.00669 -0.93479 D12 -3.11911 -0.00090 0.00000 0.00529 0.00553 -3.11358 D13 1.20253 0.00064 0.00000 0.00425 0.00406 1.20659 D14 -3.07567 0.00095 0.00000 0.00591 0.00598 -3.06969 D15 1.02988 -0.00060 0.00000 0.00451 0.00482 1.03470 D16 -0.93167 0.00094 0.00000 0.00347 0.00336 -0.92832 D17 -3.02741 0.00187 0.00000 0.02047 0.02069 -3.00672 D18 0.02898 -0.00019 0.00000 -0.00068 -0.00049 0.02849 D19 -1.17100 0.00274 0.00000 0.01700 0.01684 -1.15415 D20 1.88539 0.00068 0.00000 -0.00415 -0.00433 1.88106 D21 0.77338 -0.00463 0.00000 -0.04588 -0.04617 0.72721 D22 -2.45341 -0.00669 0.00000 -0.06703 -0.06735 -2.52076 D23 3.12623 0.00128 0.00000 0.00337 0.00251 3.12874 D24 -1.13276 -0.00206 0.00000 -0.01563 -0.01435 -1.14710 D25 0.98749 -0.00083 0.00000 -0.00632 -0.00604 0.98146 D26 -0.01499 -0.00089 0.00000 -0.00379 -0.00379 -0.01878 D27 1.95533 -0.00307 0.00000 -0.03692 -0.03714 1.91820 D28 -1.94507 0.00406 0.00000 0.03723 0.03743 -1.90765 D29 0.36888 0.00174 0.00000 0.01019 0.01018 0.37906 D30 0.00245 -0.00072 0.00000 -0.00332 -0.00318 -0.00073 D31 1.97277 -0.00290 0.00000 -0.03645 -0.03653 1.93624 D32 -1.92764 0.00422 0.00000 0.03771 0.03804 -1.88960 D33 0.38632 0.00191 0.00000 0.01066 0.01079 0.39711 D34 -1.97638 0.00171 0.00000 0.03253 0.03275 -1.94362 D35 -0.00605 -0.00046 0.00000 -0.00060 -0.00059 -0.00664 D36 2.37673 0.00666 0.00000 0.07356 0.07397 2.45070 D37 -1.59251 0.00434 0.00000 0.04651 0.04673 -1.54578 D38 1.93868 -0.00459 0.00000 -0.04152 -0.04167 1.89701 D39 -2.37418 -0.00677 0.00000 -0.07465 -0.07502 -2.44920 D40 0.00860 0.00035 0.00000 -0.00050 -0.00046 0.00814 D41 2.32255 -0.00196 0.00000 -0.02754 -0.02770 2.29485 D42 -0.38880 -0.00298 0.00000 -0.01632 -0.01639 -0.40519 D43 1.58152 -0.00516 0.00000 -0.04945 -0.04973 1.53179 D44 -2.31889 0.00197 0.00000 0.02471 0.02483 -2.29406 D45 -0.00494 -0.00035 0.00000 -0.00234 -0.00241 -0.00735 Item Value Threshold Converged? Maximum Force 0.019156 0.000450 NO RMS Force 0.004846 0.000300 NO Maximum Displacement 0.096160 0.001800 NO RMS Displacement 0.031457 0.001200 NO Predicted change in Energy=-1.066212D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059543 0.093522 0.160166 2 6 0 -0.072204 -0.070568 1.532769 3 6 0 2.450442 -0.105544 0.364315 4 6 0 1.321803 0.071923 -0.429927 5 1 0 -0.817726 0.335916 -0.454612 6 1 0 1.423833 0.293899 -1.499778 7 1 0 3.443480 0.005643 -0.085572 8 1 0 -1.048268 0.096381 2.003214 9 6 0 2.378805 1.744681 1.506925 10 1 0 3.259463 1.608401 2.148065 11 1 0 2.556574 2.472227 0.703406 12 6 0 1.121423 1.743113 2.102481 13 1 0 1.045282 1.600341 3.188048 14 1 0 0.375664 2.460286 1.733791 15 1 0 0.539105 -0.830481 2.043297 16 1 0 2.410357 -0.849548 1.175578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388640 0.000000 3 C 2.407842 2.780333 0.000000 4 C 1.393548 2.411583 1.391452 0.000000 5 H 1.098321 2.161184 3.398007 2.155896 0.000000 6 H 2.157974 3.401074 2.165254 1.097390 2.473605 7 H 3.393985 3.871029 1.095849 2.150461 4.289889 8 H 2.150367 1.096308 3.868816 3.396765 2.480209 9 C 3.149455 3.050122 2.175780 2.768893 4.006253 10 H 4.060306 3.781207 2.602669 3.572300 5.001661 11 H 3.491205 3.750216 2.602143 2.927552 4.158212 12 C 2.760675 2.244717 2.864445 3.040743 3.504173 13 H 3.522819 2.603970 3.585803 3.937292 4.282353 14 H 2.859685 2.578026 3.572625 3.358739 3.275093 15 H 2.151730 1.100820 2.645320 2.746595 3.072625 16 H 2.728877 2.626311 1.101498 2.147488 3.805702 6 7 8 9 10 6 H 0.000000 7 H 2.482346 0.000000 8 H 4.291998 4.954499 0.000000 9 C 3.472320 2.587244 3.835105 0.000000 10 H 4.290013 2.755328 4.567684 1.097811 0.000000 11 H 3.298823 2.737358 4.508773 1.098439 1.824085 12 C 3.894604 3.632950 2.725645 1.391294 2.142764 13 H 4.881168 4.360161 2.837020 2.150650 2.446268 14 H 4.030863 4.329763 2.772764 2.139190 3.035395 15 H 3.821040 3.696833 1.838596 3.209930 3.655061 16 H 3.072171 1.840976 3.679926 2.615494 2.776369 11 12 13 14 15 11 H 0.000000 12 C 2.132763 0.000000 13 H 3.036056 1.097560 0.000000 14 H 2.412095 1.098374 1.817350 0.000000 15 H 4.095530 2.639315 2.734148 3.309328 0.000000 16 H 3.358350 3.040130 3.451872 3.925122 2.062737 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 1.391780 -0.386511 -0.371307 2 6 0 0.802889 -1.276930 0.516771 3 6 0 0.083636 1.408434 0.558548 4 6 0 1.037456 0.961077 -0.350429 5 1 0 2.066797 -0.753268 -1.156259 6 1 0 1.438330 1.638809 -1.114788 7 1 0 -0.282786 2.438603 0.485253 8 1 0 0.975599 -2.352554 0.393905 9 6 0 -1.662761 0.364095 -0.211825 10 1 0 -2.420282 0.700094 0.508213 11 1 0 -1.766117 0.858732 -1.187130 12 6 0 -1.299762 -0.979010 -0.210455 13 1 0 -1.772896 -1.658955 0.509584 14 1 0 -1.129323 -1.467775 -1.179209 15 1 0 0.654256 -0.971003 1.563730 16 1 0 0.116997 1.020379 1.588886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4030773 3.5765653 2.3936103 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 123.3793155589 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= 9.227221 Diff= 0.489D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.896612 Diff=-0.533D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.535943 Diff=-0.361D+00 RMSDP= 0.256D-02. It= 4 PL= 0.147D-02 DiagD=F ESCF= 3.488097 Diff=-0.478D-01 RMSDP= 0.435D-03. It= 5 PL= 0.620D-03 DiagD=F ESCF= 3.499958 Diff= 0.119D-01 RMSDP= 0.304D-03. It= 6 PL= 0.288D-03 DiagD=F ESCF= 3.499491 Diff=-0.468D-03 RMSDP= 0.413D-03. It= 7 PL= 0.107D-03 DiagD=F ESCF= 3.498870 Diff=-0.620D-03 RMSDP= 0.125D-03. It= 8 PL= 0.693D-04 DiagD=F ESCF= 3.499014 Diff= 0.143D-03 RMSDP= 0.952D-04. 3-point extrapolation. It= 9 PL= 0.516D-04 DiagD=F ESCF= 3.498970 Diff=-0.440D-04 RMSDP= 0.244D-03. It= 10 PL= 0.205D-03 DiagD=F ESCF= 3.498950 Diff=-0.200D-04 RMSDP= 0.110D-03. It= 11 PL= 0.595D-04 DiagD=F ESCF= 3.498990 Diff= 0.400D-04 RMSDP= 0.837D-04. It= 12 PL= 0.447D-04 DiagD=F ESCF= 3.498956 Diff=-0.340D-04 RMSDP= 0.233D-03. It= 13 PL= 0.477D-05 DiagD=F ESCF= 3.498801 Diff=-0.155D-03 RMSDP= 0.865D-05. 4-point extrapolation. It= 14 PL= 0.379D-05 DiagD=F ESCF= 3.498909 Diff= 0.108D-03 RMSDP= 0.667D-05. It= 15 PL= 0.272D-05 DiagD=F ESCF= 3.498912 Diff= 0.316D-05 RMSDP= 0.120D-04. It= 16 PL= 0.159D-05 DiagD=F ESCF= 3.498908 Diff=-0.383D-05 RMSDP= 0.240D-05. It= 17 PL= 0.119D-05 DiagD=F ESCF= 3.498908 Diff= 0.183D-06 RMSDP= 0.183D-05. 3-point extrapolation. It= 18 PL= 0.908D-06 DiagD=F ESCF= 3.498908 Diff=-0.163D-07 RMSDP= 0.568D-05. It= 19 PL= 0.412D-05 DiagD=F ESCF= 3.498908 Diff=-0.495D-08 RMSDP= 0.204D-05. It= 20 PL= 0.101D-05 DiagD=F ESCF= 3.498908 Diff= 0.104D-07 RMSDP= 0.156D-05. It= 21 PL= 0.780D-06 DiagD=F ESCF= 3.498908 Diff=-0.117D-07 RMSDP= 0.498D-05. It= 22 PL= 0.527D-07 DiagD=F ESCF= 3.498908 Diff=-0.684D-07 RMSDP= 0.193D-07. Energy= 0.128585024261 NIter= 23. Dipole moment= -0.161982 -0.038893 0.060720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001118001 -0.002487407 0.008567336 2 6 -0.001577453 0.003522345 -0.008067434 3 6 0.000333981 0.004362355 -0.009800287 4 6 0.007231215 -0.002920047 0.005431421 5 1 -0.000805235 0.004376794 -0.000247504 6 1 0.000450456 0.003925346 -0.000954446 7 1 0.002658356 0.002689447 0.000115533 8 1 0.000033027 0.004527017 0.002170213 9 6 -0.013636851 -0.002551146 0.007461552 10 1 0.002435987 -0.012453238 -0.003398944 11 1 0.000450859 -0.008404870 -0.009677524 12 6 0.005869585 0.004165171 0.001613456 13 1 -0.002871869 -0.012226784 -0.000183798 14 1 -0.006626790 -0.007347766 -0.006121566 15 1 0.006175800 0.010238205 0.005127601 16 1 0.000996932 0.010584577 0.007964392 ------------------------------------------------------------------- Cartesian Forces: Max 0.013636851 RMS 0.005987334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012825992 RMS 0.003476980 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 --- -0.08276 -0.00379 -0.00054 0.00943 0.01105 Eigenvalues --- 0.01141 0.01344 0.01985 0.02231 0.02345 Eigenvalues --- 0.02606 0.02764 0.03347 0.03567 0.04096 Eigenvalues --- 0.04563 0.05194 0.06257 0.06515 0.07388 Eigenvalues --- 0.07440 0.08418 0.10355 0.10546 0.10591 Eigenvalues --- 0.11731 0.16540 0.18239 0.27852 0.30028 Eigenvalues --- 0.31830 0.32967 0.35107 0.36437 0.36524 Eigenvalues --- 0.37286 0.39865 0.39960 0.40806 0.41118 Eigenvalues --- 0.41330 0.850891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09239 0.08342 0.00589 0.00194 0.59441 R6 R7 R8 R9 R10 1 -0.01673 -0.10105 -0.01097 0.47145 -0.01549 R11 R12 R13 R14 R15 1 0.00533 0.16096 -0.00118 0.00069 -0.09321 R16 R17 R18 R19 A1 1 0.17319 -0.00159 0.00030 0.19679 0.02905 A2 A3 A4 A5 A6 1 0.00522 -0.03572 0.03275 -0.01322 0.08384 A7 A8 A9 A10 A11 1 -0.00891 -0.00054 0.05341 0.02720 0.08422 A12 A13 A14 A15 A16 1 0.01136 0.01966 -0.03135 0.00985 -0.04314 A17 A18 A19 A20 A21 1 -0.04001 -0.03948 -0.04593 -0.03412 -0.04574 A22 A23 A24 A25 A26 1 -0.02777 -0.00303 0.05101 -0.05280 0.03191 A27 A28 A29 A30 A31 1 -0.05122 -0.00804 0.00184 -0.06715 -0.05766 A32 A33 A34 A35 A36 1 0.04951 0.02855 0.03202 -0.00456 -0.07648 A37 D1 D2 D3 D4 1 -0.07211 -0.02888 -0.02016 0.19203 -0.01024 D5 D6 D7 D8 D9 1 -0.00152 0.21066 0.00497 0.02418 -0.01116 D10 D11 D12 D13 D14 1 0.00805 0.02904 0.00914 0.03154 0.00134 D15 D16 D17 D18 D19 1 -0.01856 0.00384 0.11058 0.08868 -0.03569 D20 D21 D22 D23 D24 1 -0.05759 -0.16217 -0.18407 0.00633 -0.01997 D25 D26 D27 D28 D29 1 -0.01635 0.00309 -0.05182 0.05858 0.01034 D30 D31 D32 D33 D34 1 0.00057 -0.05434 0.05606 0.00782 0.05839 D35 D36 D37 D38 D39 1 0.00348 0.11388 0.06564 -0.05628 -0.11120 D40 D41 D42 D43 D44 1 -0.00079 -0.04903 -0.00359 -0.05851 0.05190 D45 1 0.00366 RFO step: Lambda0=1.808466998D-04 Lambda=-2.01298316D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.02904138 RMS(Int)= 0.00054912 Iteration 2 RMS(Cart)= 0.00039230 RMS(Int)= 0.00033511 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00033511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62415 -0.00529 0.00000 -0.01272 -0.01271 2.61144 R2 2.63342 0.00586 0.00000 0.00945 0.00951 2.64293 R3 2.07553 0.00175 0.00000 0.00278 0.00278 2.07830 R4 2.07172 0.00159 0.00000 0.00174 0.00174 2.07346 R5 4.24190 -0.01283 0.00000 -0.05760 -0.05764 4.18426 R6 2.08025 0.00346 0.00000 0.00136 0.00139 2.08163 R7 2.62946 -0.00570 0.00000 -0.01403 -0.01398 2.61549 R8 2.07085 0.00117 0.00000 0.00223 0.00234 2.07320 R9 4.11163 -0.00810 0.00000 -0.02174 -0.02168 4.08995 R10 2.08153 0.00335 0.00000 0.00067 0.00072 2.08225 R11 2.07377 0.00177 0.00000 0.00312 0.00312 2.07688 R12 4.88918 -0.00079 0.00000 -0.00215 -0.00218 4.88700 R13 2.07456 0.00152 0.00000 0.00052 0.00052 2.07508 R14 2.07575 0.00159 0.00000 0.00059 0.00059 2.07634 R15 2.62917 -0.00381 0.00000 -0.00582 -0.00588 2.62328 R16 4.94257 -0.00918 0.00000 -0.10380 -0.10383 4.83874 R17 2.07409 0.00161 0.00000 0.00054 0.00054 2.07462 R18 2.07563 0.00176 0.00000 0.00087 0.00087 2.07650 R19 4.98758 -0.00960 0.00000 -0.11691 -0.11699 4.87060 A1 2.09747 0.00208 0.00000 0.00796 0.00789 2.10536 A2 2.09853 -0.00122 0.00000 -0.00204 -0.00206 2.09647 A3 2.08275 -0.00099 0.00000 -0.00754 -0.00758 2.07517 A4 2.08362 0.00214 0.00000 0.00994 0.00965 2.09327 A5 1.67594 -0.00439 0.00000 0.00128 0.00130 1.67723 A6 2.07979 0.00224 0.00000 0.01570 0.01498 2.09477 A7 1.81468 -0.00255 0.00000 -0.02163 -0.02154 1.79314 A8 1.98289 -0.00056 0.00000 0.00540 0.00454 1.98743 A9 2.08031 0.00139 0.00000 0.00830 0.00802 2.08833 A10 1.73614 -0.00642 0.00000 -0.01591 -0.01594 1.72020 A11 2.06807 0.00208 0.00000 0.01800 0.01712 2.08519 A12 1.98654 -0.00042 0.00000 0.00519 0.00456 1.99110 A13 2.08861 0.00219 0.00000 0.00961 0.00959 2.09819 A14 2.08737 -0.00098 0.00000 -0.00876 -0.00880 2.07856 A15 2.10234 -0.00135 0.00000 -0.00260 -0.00268 2.09965 A16 1.74642 -0.00482 0.00000 -0.04884 -0.04878 1.69764 A17 1.74544 -0.00528 0.00000 -0.04758 -0.04750 1.69794 A18 1.82719 0.00410 0.00000 0.02378 0.02379 1.85098 A19 1.51669 -0.00494 0.00000 -0.04585 -0.04538 1.47131 A20 1.49908 -0.00526 0.00000 -0.04704 -0.04675 1.45233 A21 2.25832 0.00418 0.00000 0.02372 0.02374 2.28206 A22 0.72329 0.00151 0.00000 0.01026 0.00997 0.73325 A23 1.96017 0.00089 0.00000 0.01798 0.01623 1.97640 A24 2.06559 0.00161 0.00000 0.01378 0.01337 2.07896 A25 1.51194 -0.00513 0.00000 -0.05507 -0.05529 1.45665 A26 2.04894 0.00117 0.00000 0.01420 0.01388 2.06283 A27 2.16800 -0.00358 0.00000 -0.03447 -0.03466 2.13335 A28 1.63485 0.00305 0.00000 0.01834 0.01866 1.65352 A29 1.95286 0.00112 0.00000 -0.00655 -0.00654 1.94632 A30 1.68005 -0.00325 0.00000 -0.02889 -0.02871 1.65134 A31 1.65221 -0.00449 0.00000 -0.03101 -0.03081 1.62140 A32 2.07856 0.00201 0.00000 0.01252 0.01193 2.09049 A33 2.05917 0.00154 0.00000 0.01192 0.01128 2.07045 A34 1.76287 0.00100 0.00000 -0.00570 -0.00564 1.75723 A35 1.94963 0.00040 0.00000 0.01815 0.01705 1.96668 A36 1.45054 -0.00432 0.00000 -0.04250 -0.04232 1.40822 A37 2.07071 -0.00304 0.00000 -0.01890 -0.01867 2.05204 D1 2.98349 -0.00389 0.00000 -0.01914 -0.01929 2.96420 D2 1.06782 0.00126 0.00000 0.00266 0.00256 1.07038 D3 -0.73052 0.00321 0.00000 0.04171 0.04181 -0.68871 D4 -0.05645 -0.00233 0.00000 -0.00024 -0.00040 -0.05685 D5 -1.97212 0.00282 0.00000 0.02155 0.02145 -1.95067 D6 2.51273 0.00476 0.00000 0.06060 0.06070 2.57342 D7 -0.00783 -0.00025 0.00000 -0.00014 -0.00028 -0.00811 D8 -3.04396 0.00134 0.00000 0.01882 0.01867 -3.02529 D9 3.03303 -0.00181 0.00000 -0.01856 -0.01864 3.01439 D10 -0.00310 -0.00022 0.00000 0.00040 0.00031 -0.00279 D11 -0.93479 0.00081 0.00000 0.01053 0.01047 -0.92432 D12 -3.11358 -0.00013 0.00000 0.01513 0.01515 -3.09843 D13 1.20659 0.00058 0.00000 0.00531 0.00516 1.21175 D14 -3.06969 0.00083 0.00000 0.00555 0.00571 -3.06399 D15 1.03470 -0.00011 0.00000 0.01016 0.01039 1.04509 D16 -0.92832 0.00060 0.00000 0.00033 0.00039 -0.92792 D17 -3.00672 0.00140 0.00000 0.01730 0.01746 -2.98926 D18 0.02849 -0.00017 0.00000 -0.00220 -0.00208 0.02641 D19 -1.15415 0.00194 0.00000 0.02141 0.02129 -1.13287 D20 1.88106 0.00036 0.00000 0.00192 0.00175 1.88281 D21 0.72721 -0.00395 0.00000 -0.04126 -0.04142 0.68579 D22 -2.52076 -0.00553 0.00000 -0.06076 -0.06096 -2.58172 D23 3.12874 0.00050 0.00000 -0.00617 -0.00691 3.12183 D24 -1.14710 -0.00137 0.00000 -0.01403 -0.01297 -1.16007 D25 0.98146 -0.00078 0.00000 -0.00953 -0.00933 0.97212 D26 -0.01878 -0.00059 0.00000 -0.00331 -0.00333 -0.02211 D27 1.91820 -0.00272 0.00000 -0.03809 -0.03828 1.87992 D28 -1.90765 0.00346 0.00000 0.03380 0.03392 -1.87373 D29 0.37906 0.00137 0.00000 0.01205 0.01200 0.39106 D30 -0.00073 -0.00043 0.00000 -0.00154 -0.00141 -0.00214 D31 1.93624 -0.00256 0.00000 -0.03632 -0.03636 1.89989 D32 -1.88960 0.00362 0.00000 0.03557 0.03584 -1.85376 D33 0.39711 0.00153 0.00000 0.01382 0.01393 0.41103 D34 -1.94362 0.00183 0.00000 0.03433 0.03453 -1.90909 D35 -0.00664 -0.00031 0.00000 -0.00045 -0.00042 -0.00706 D36 2.45070 0.00588 0.00000 0.07144 0.07178 2.52248 D37 -1.54578 0.00378 0.00000 0.04969 0.04987 -1.49591 D38 1.89701 -0.00384 0.00000 -0.03935 -0.03949 1.85752 D39 -2.44920 -0.00597 0.00000 -0.07414 -0.07444 -2.52364 D40 0.00814 0.00021 0.00000 -0.00224 -0.00224 0.00590 D41 2.29485 -0.00188 0.00000 -0.02400 -0.02416 2.27069 D42 -0.40519 -0.00229 0.00000 -0.01779 -0.01784 -0.42303 D43 1.53179 -0.00442 0.00000 -0.05257 -0.05279 1.47900 D44 -2.29406 0.00176 0.00000 0.01932 0.01941 -2.27465 D45 -0.00735 -0.00033 0.00000 -0.00243 -0.00251 -0.00986 Item Value Threshold Converged? Maximum Force 0.012826 0.000450 NO RMS Force 0.003477 0.000300 NO Maximum Displacement 0.100066 0.001800 NO RMS Displacement 0.029028 0.001200 NO Predicted change in Energy=-7.914297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069045 0.102555 0.171036 2 6 0 -0.071100 -0.055418 1.536717 3 6 0 2.465707 -0.103524 0.354374 4 6 0 1.334714 0.074222 -0.423360 5 1 0 -0.802376 0.364962 -0.446464 6 1 0 1.428524 0.311801 -1.492305 7 1 0 3.458695 0.018450 -0.095852 8 1 0 -1.041356 0.133354 2.013037 9 6 0 2.358376 1.728097 1.502358 10 1 0 3.247735 1.555449 2.122861 11 1 0 2.537991 2.424098 0.671351 12 6 0 1.106578 1.732274 2.102384 13 1 0 1.019211 1.557405 3.182684 14 1 0 0.342755 2.424647 1.722072 15 1 0 0.554896 -0.785242 2.074217 16 1 0 2.438179 -0.812936 1.197057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381912 0.000000 3 C 2.412483 2.799222 0.000000 4 C 1.398580 2.415579 1.384056 0.000000 5 H 1.099789 2.155107 3.397232 2.156899 0.000000 6 H 2.158395 3.399808 2.158348 1.099039 2.464452 7 H 3.401181 3.889754 1.097089 2.149807 4.289490 8 H 2.151024 1.097229 3.886742 3.403709 2.481914 9 C 3.107385 3.014044 2.164306 2.737074 3.955552 10 H 4.003072 3.735388 2.547804 3.512396 4.941870 11 H 3.425722 3.701920 2.548445 2.858004 4.080147 12 C 2.731769 2.214215 2.876269 3.029945 3.465584 13 H 3.476985 2.549350 3.584742 3.911896 4.232117 14 H 2.805840 2.521181 3.573398 3.333370 3.202526 15 H 2.155535 1.101553 2.659662 2.754031 3.085285 16 H 2.739277 2.643044 1.101880 2.151845 3.819659 6 7 8 9 10 6 H 0.000000 7 H 2.481477 0.000000 8 H 4.291803 4.971023 0.000000 9 C 3.440715 2.586091 3.789746 0.000000 10 H 4.233865 2.707315 4.520034 1.098085 0.000000 11 H 3.220888 2.687645 4.456383 1.098749 1.834439 12 C 3.878554 3.647175 2.679207 1.388181 2.148543 13 H 4.855366 4.366722 2.764404 2.155457 2.467700 14 H 3.996902 4.336325 2.692665 2.143871 3.058602 15 H 3.832337 3.713107 1.842710 3.145860 3.568274 16 H 3.084980 1.845066 3.697087 2.560552 2.668659 11 12 13 14 15 11 H 0.000000 12 C 2.139023 0.000000 13 H 3.060170 1.097843 0.000000 14 H 2.433737 1.098837 1.828411 0.000000 15 H 4.024992 2.577408 2.632923 3.236108 0.000000 16 H 3.280963 3.011789 3.402161 3.892093 2.077722 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 1.373163 -0.408275 -0.355336 2 6 0 0.767192 -1.291084 0.518236 3 6 0 0.096083 1.426286 0.552147 4 6 0 1.043571 0.950800 -0.337679 5 1 0 2.036250 -0.784102 -1.148183 6 1 0 1.456229 1.610871 -1.113505 7 1 0 -0.260622 2.460031 0.464176 8 1 0 0.905047 -2.371788 0.387894 9 6 0 -1.630397 0.377473 -0.224692 10 1 0 -2.360278 0.751437 0.505524 11 1 0 -1.682755 0.893564 -1.193279 12 6 0 -1.296643 -0.969966 -0.216758 13 1 0 -1.757948 -1.641587 0.519029 14 1 0 -1.092413 -1.467419 -1.175025 15 1 0 0.571085 -0.989058 1.559265 16 1 0 0.067583 1.026641 1.578602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3693780 3.6757172 2.4202066 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 123.8737046212 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= 9.017448 Diff= 0.468D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.680886 Diff=-0.534D+01 RMSDP= 0.586D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.320853 Diff=-0.360D+00 RMSDP= 0.251D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.273979 Diff=-0.469D-01 RMSDP= 0.359D-03. It= 5 PL= 0.585D-03 DiagD=F ESCF= 3.285864 Diff= 0.119D-01 RMSDP= 0.236D-03. It= 6 PL= 0.253D-03 DiagD=F ESCF= 3.285571 Diff=-0.293D-03 RMSDP= 0.306D-03. It= 7 PL= 0.852D-04 DiagD=F ESCF= 3.285222 Diff=-0.349D-03 RMSDP= 0.923D-04. It= 8 PL= 0.516D-04 DiagD=F ESCF= 3.285302 Diff= 0.800D-04 RMSDP= 0.701D-04. 3-point extrapolation. It= 9 PL= 0.358D-04 DiagD=F ESCF= 3.285278 Diff=-0.240D-04 RMSDP= 0.164D-03. It= 10 PL= 0.137D-03 DiagD=F ESCF= 3.285265 Diff=-0.134D-04 RMSDP= 0.828D-04. It= 11 PL= 0.423D-04 DiagD=F ESCF= 3.285291 Diff= 0.261D-04 RMSDP= 0.627D-04. It= 12 PL= 0.317D-04 DiagD=F ESCF= 3.285272 Diff=-0.192D-04 RMSDP= 0.162D-03. 3-point extrapolation. It= 13 PL= 0.502D-05 DiagD=F ESCF= 3.285195 Diff=-0.764D-04 RMSDP= 0.852D-05. It= 14 PL= 0.398D-05 DiagD=F ESCF= 3.285249 Diff= 0.537D-04 RMSDP= 0.640D-05. It= 15 PL= 0.285D-05 DiagD=F ESCF= 3.285246 Diff=-0.305D-05 RMSDP= 0.135D-04. It= 16 PL= 0.106D-05 DiagD=F ESCF= 3.285245 Diff=-0.566D-06 RMSDP= 0.159D-05. 4-point extrapolation. It= 17 PL= 0.773D-06 DiagD=F ESCF= 3.285246 Diff= 0.312D-06 RMSDP= 0.121D-05. It= 18 PL= 0.888D-06 DiagD=F ESCF= 3.285246 Diff= 0.143D-07 RMSDP= 0.125D-04. It= 19 PL= 0.148D-05 DiagD=F ESCF= 3.285245 Diff=-0.401D-06 RMSDP= 0.226D-05. It= 20 PL= 0.110D-05 DiagD=F ESCF= 3.285246 Diff= 0.403D-06 RMSDP= 0.171D-05. 3-point extrapolation. It= 21 PL= 0.820D-06 DiagD=F ESCF= 3.285246 Diff=-0.142D-07 RMSDP= 0.452D-05. It= 22 PL= 0.335D-05 DiagD=F ESCF= 3.285246 Diff=-0.597D-08 RMSDP= 0.196D-05. It= 23 PL= 0.942D-06 DiagD=F ESCF= 3.285246 Diff= 0.120D-07 RMSDP= 0.148D-05. It= 24 PL= 0.709D-06 DiagD=F ESCF= 3.285246 Diff=-0.107D-07 RMSDP= 0.428D-05. It= 25 PL= 0.640D-07 DiagD=F ESCF= 3.285245 Diff=-0.519D-07 RMSDP= 0.935D-07. Energy= 0.120732913722 NIter= 26. Dipole moment= -0.172317 -0.040251 0.063325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126669 -0.002210264 0.002592602 2 6 -0.001515526 0.000994155 -0.002977575 3 6 0.002171297 0.001397799 -0.005874825 4 6 0.001731858 -0.002413040 0.002510299 5 1 -0.000197554 0.003407141 -0.000102686 6 1 0.000169092 0.003017666 -0.000407022 7 1 0.001614760 0.001857708 0.000115739 8 1 0.000036940 0.002949583 0.001095605 9 6 -0.011075478 -0.000260871 0.007533352 10 1 0.001268589 -0.009609187 -0.002749268 11 1 0.000177638 -0.006656191 -0.006837547 12 6 0.006592434 0.004813229 0.001136427 13 1 -0.001845239 -0.009506534 -0.000661633 14 1 -0.004498264 -0.005634351 -0.004389286 15 1 0.004538531 0.008850544 0.003401418 16 1 0.000704254 0.009002614 0.005614401 ------------------------------------------------------------------- Cartesian Forces: Max 0.011075478 RMS 0.004439493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007612542 RMS 0.002379820 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 --- -0.08286 -0.00377 -0.00053 0.00942 0.01080 Eigenvalues --- 0.01140 0.01355 0.01977 0.02201 0.02323 Eigenvalues --- 0.02610 0.02752 0.03359 0.03534 0.04144 Eigenvalues --- 0.04525 0.05166 0.06236 0.06419 0.07374 Eigenvalues --- 0.07398 0.08374 0.10315 0.10510 0.10515 Eigenvalues --- 0.11661 0.16529 0.18176 0.27910 0.29998 Eigenvalues --- 0.31732 0.32911 0.35087 0.36437 0.36524 Eigenvalues --- 0.37268 0.39865 0.39950 0.40800 0.41123 Eigenvalues --- 0.41329 0.850271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09053 0.08367 0.00589 0.00197 0.59149 R6 R7 R8 R9 R10 1 -0.01387 -0.09887 -0.01036 0.46928 -0.01307 R11 R12 R13 R14 R15 1 0.00537 0.16093 -0.00101 0.00081 -0.09636 R16 R17 R18 R19 A1 1 0.16414 -0.00146 0.00043 0.18692 0.02902 A2 A3 A4 A5 A6 1 0.00495 -0.03576 0.03108 -0.01173 0.07987 A7 A8 A9 A10 A11 1 -0.01025 -0.00773 0.04887 0.02799 0.08010 A12 A13 A14 A15 A16 1 0.00468 0.02012 -0.03172 0.00935 -0.04648 A17 A18 A19 A20 A21 1 -0.04057 -0.03881 -0.04787 -0.03637 -0.04434 A22 A23 A24 A25 A26 1 -0.02883 -0.00735 0.05008 -0.05559 0.03027 A27 A28 A29 A30 A31 1 -0.05486 -0.00494 0.00027 -0.06881 -0.05651 A32 A33 A34 A35 A36 1 0.04917 0.02650 0.03282 -0.00836 -0.07722 A37 D1 D2 D3 D4 1 -0.07394 -0.03040 -0.02011 0.19521 -0.01059 D5 D6 D7 D8 D9 1 -0.00030 0.21502 0.00503 0.02498 -0.01183 D10 D11 D12 D13 D14 1 0.00812 0.02981 0.01059 0.03134 0.00358 D15 D16 D17 D18 D19 1 -0.01564 0.00511 0.11304 0.08991 -0.03468 D20 D21 D22 D23 D24 1 -0.05780 -0.16581 -0.18893 0.00421 -0.02068 D25 D26 D27 D28 D29 1 -0.01756 0.00309 -0.05636 0.05980 0.00795 D30 D31 D32 D33 D34 1 0.00269 -0.05676 0.05940 0.00755 0.06298 D35 D36 D37 D38 D39 1 0.00353 0.11969 0.06784 -0.05785 -0.11730 D40 D41 D42 D43 D44 1 -0.00114 -0.05300 -0.00161 -0.06106 0.05510 D45 1 0.00325 RFO step: Lambda0=1.454333488D-05 Lambda=-1.29502771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.02716731 RMS(Int)= 0.00052136 Iteration 2 RMS(Cart)= 0.00039070 RMS(Int)= 0.00028490 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00028490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61144 -0.00128 0.00000 0.00076 0.00080 2.61224 R2 2.64293 0.00219 0.00000 0.00320 0.00321 2.64614 R3 2.07830 0.00103 0.00000 0.00151 0.00151 2.07981 R4 2.07346 0.00095 0.00000 0.00095 0.00095 2.07442 R5 4.18426 -0.00749 0.00000 -0.05148 -0.05142 4.13284 R6 2.08163 0.00186 0.00000 -0.00033 -0.00020 2.08144 R7 2.61549 -0.00149 0.00000 0.00009 0.00006 2.61554 R8 2.07320 0.00050 0.00000 0.00134 0.00145 2.07465 R9 4.08995 -0.00448 0.00000 -0.03092 -0.03082 4.05913 R10 2.08225 0.00197 0.00000 -0.00099 -0.00093 2.08132 R11 2.07688 0.00106 0.00000 0.00198 0.00198 2.07886 R12 4.88700 -0.00033 0.00000 -0.00556 -0.00559 4.88142 R13 2.07508 0.00098 0.00000 0.00110 0.00110 2.07618 R14 2.07634 0.00098 0.00000 0.00088 0.00088 2.07722 R15 2.62328 -0.00506 0.00000 -0.01680 -0.01682 2.60647 R16 4.83874 -0.00731 0.00000 -0.12044 -0.12051 4.71823 R17 2.07462 0.00101 0.00000 0.00098 0.00098 2.07560 R18 2.07650 0.00110 0.00000 0.00101 0.00101 2.07751 R19 4.87060 -0.00761 0.00000 -0.12770 -0.12788 4.74272 A1 2.10536 0.00089 0.00000 0.00393 0.00384 2.10920 A2 2.09647 -0.00046 0.00000 -0.00241 -0.00243 2.09404 A3 2.07517 -0.00057 0.00000 -0.00346 -0.00351 2.07166 A4 2.09327 0.00103 0.00000 0.00549 0.00538 2.09865 A5 1.67723 -0.00203 0.00000 0.01308 0.01295 1.69018 A6 2.09477 0.00147 0.00000 0.00926 0.00884 2.10361 A7 1.79314 -0.00164 0.00000 -0.01261 -0.01254 1.78060 A8 1.98743 -0.00019 0.00000 0.00640 0.00584 1.99327 A9 2.08833 0.00087 0.00000 0.00228 0.00219 2.09052 A10 1.72020 -0.00344 0.00000 -0.00231 -0.00248 1.71771 A11 2.08519 0.00140 0.00000 0.01223 0.01165 2.09684 A12 1.99110 -0.00023 0.00000 0.00664 0.00634 1.99744 A13 2.09819 0.00102 0.00000 0.00656 0.00639 2.10459 A14 2.07856 -0.00059 0.00000 -0.00468 -0.00465 2.07391 A15 2.09965 -0.00057 0.00000 -0.00381 -0.00381 2.09585 A16 1.69764 -0.00354 0.00000 -0.04980 -0.04976 1.64788 A17 1.69794 -0.00392 0.00000 -0.04437 -0.04428 1.65366 A18 1.85098 0.00294 0.00000 0.02610 0.02614 1.87712 A19 1.47131 -0.00350 0.00000 -0.04395 -0.04351 1.42780 A20 1.45233 -0.00375 0.00000 -0.04554 -0.04519 1.40714 A21 2.28206 0.00292 0.00000 0.02578 0.02579 2.30785 A22 0.73325 0.00098 0.00000 0.01136 0.01112 0.74437 A23 1.97640 0.00064 0.00000 0.01344 0.01183 1.98823 A24 2.07896 0.00095 0.00000 0.01165 0.01134 2.09029 A25 1.45665 -0.00395 0.00000 -0.05831 -0.05849 1.39817 A26 2.06283 0.00089 0.00000 0.01334 0.01303 2.07586 A27 2.13335 -0.00265 0.00000 -0.03057 -0.03075 2.10259 A28 1.65352 0.00221 0.00000 0.02099 0.02122 1.67474 A29 1.94632 0.00066 0.00000 -0.00797 -0.00797 1.93836 A30 1.65134 -0.00229 0.00000 -0.02881 -0.02868 1.62266 A31 1.62140 -0.00311 0.00000 -0.02412 -0.02393 1.59748 A32 2.09049 0.00113 0.00000 0.00926 0.00865 2.09914 A33 2.07045 0.00110 0.00000 0.01108 0.01056 2.08101 A34 1.75723 0.00053 0.00000 -0.00836 -0.00834 1.74889 A35 1.96668 0.00036 0.00000 0.01503 0.01413 1.98080 A36 1.40822 -0.00317 0.00000 -0.04318 -0.04298 1.36524 A37 2.05204 -0.00203 0.00000 -0.01099 -0.01082 2.04122 D1 2.96420 -0.00259 0.00000 -0.01301 -0.01311 2.95109 D2 1.07038 0.00036 0.00000 -0.00804 -0.00817 1.06221 D3 -0.68871 0.00246 0.00000 0.03548 0.03544 -0.65327 D4 -0.05685 -0.00125 0.00000 0.00610 0.00603 -0.05082 D5 -1.95067 0.00170 0.00000 0.01107 0.01096 -1.93970 D6 2.57342 0.00381 0.00000 0.05459 0.05458 2.62800 D7 -0.00811 -0.00012 0.00000 0.00131 0.00120 -0.00691 D8 -3.02529 0.00120 0.00000 0.01923 0.01915 -3.00614 D9 3.01439 -0.00144 0.00000 -0.01751 -0.01763 2.99676 D10 -0.00279 -0.00012 0.00000 0.00040 0.00032 -0.00247 D11 -0.92432 0.00043 0.00000 0.01241 0.01232 -0.91199 D12 -3.09843 0.00013 0.00000 0.02023 0.02017 -3.07826 D13 1.21175 0.00031 0.00000 0.01030 0.01013 1.22187 D14 -3.06399 0.00047 0.00000 0.00561 0.00575 -3.05823 D15 1.04509 0.00017 0.00000 0.01343 0.01360 1.05869 D16 -0.92792 0.00035 0.00000 0.00350 0.00356 -0.92437 D17 -2.98926 0.00123 0.00000 0.01252 0.01262 -2.97664 D18 0.02641 -0.00011 0.00000 -0.00566 -0.00560 0.02081 D19 -1.13287 0.00173 0.00000 0.02701 0.02692 -1.10595 D20 1.88281 0.00039 0.00000 0.00883 0.00869 1.89150 D21 0.68579 -0.00295 0.00000 -0.03336 -0.03338 0.65241 D22 -2.58172 -0.00428 0.00000 -0.05154 -0.05161 -2.63333 D23 3.12183 0.00011 0.00000 -0.01214 -0.01296 3.10887 D24 -1.16007 -0.00072 0.00000 -0.01709 -0.01612 -1.17620 D25 0.97212 -0.00042 0.00000 -0.01250 -0.01243 0.95970 D26 -0.02211 -0.00032 0.00000 -0.00197 -0.00200 -0.02411 D27 1.87992 -0.00213 0.00000 -0.03980 -0.03997 1.83995 D28 -1.87373 0.00257 0.00000 0.02787 0.02795 -1.84578 D29 0.39106 0.00109 0.00000 0.01368 0.01358 0.40464 D30 -0.00214 -0.00030 0.00000 0.00241 0.00252 0.00038 D31 1.89989 -0.00211 0.00000 -0.03542 -0.03545 1.86444 D32 -1.85376 0.00259 0.00000 0.03225 0.03247 -1.82129 D33 0.41103 0.00111 0.00000 0.01807 0.01810 0.42913 D34 -1.90909 0.00162 0.00000 0.03654 0.03672 -1.87237 D35 -0.00706 -0.00019 0.00000 -0.00128 -0.00125 -0.00831 D36 2.52248 0.00451 0.00000 0.06639 0.06666 2.58914 D37 -1.49591 0.00303 0.00000 0.05220 0.05229 -1.44362 D38 1.85752 -0.00279 0.00000 -0.03312 -0.03322 1.82430 D39 -2.52364 -0.00461 0.00000 -0.07095 -0.07119 -2.59483 D40 0.00590 0.00009 0.00000 -0.00328 -0.00328 0.00262 D41 2.27069 -0.00139 0.00000 -0.01746 -0.01764 2.25305 D42 -0.42303 -0.00165 0.00000 -0.01824 -0.01829 -0.44132 D43 1.47900 -0.00347 0.00000 -0.05606 -0.05626 1.42274 D44 -2.27465 0.00124 0.00000 0.01161 0.01165 -2.26300 D45 -0.00986 -0.00024 0.00000 -0.00258 -0.00271 -0.01257 Item Value Threshold Converged? Maximum Force 0.007613 0.000450 NO RMS Force 0.002380 0.000300 NO Maximum Displacement 0.111805 0.001800 NO RMS Displacement 0.027145 0.001200 NO Predicted change in Energy=-5.416414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074266 0.104397 0.172009 2 6 0 -0.069360 -0.035938 1.539684 3 6 0 2.478167 -0.093582 0.347362 4 6 0 1.340947 0.071958 -0.424013 5 1 0 -0.794486 0.374475 -0.447365 6 1 0 1.430416 0.314774 -1.493229 7 1 0 3.468988 0.037556 -0.106915 8 1 0 -1.036319 0.167463 2.017845 9 6 0 2.338989 1.711027 1.504041 10 1 0 3.234047 1.496284 2.103892 11 1 0 2.523759 2.379956 0.651591 12 6 0 1.098159 1.724446 2.106189 13 1 0 1.001428 1.513836 3.179819 14 1 0 0.321465 2.400137 1.720438 15 1 0 0.575176 -0.730193 2.101623 16 1 0 2.461933 -0.766405 1.219198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382337 0.000000 3 C 2.418406 2.813334 0.000000 4 C 1.400278 2.420065 1.384085 0.000000 5 H 1.100589 2.154672 3.400137 2.156882 0.000000 6 H 2.157874 3.401601 2.156922 1.100085 2.459184 7 H 3.406817 3.903408 1.097857 2.151811 4.290295 8 H 2.155106 1.097734 3.900035 3.409279 2.485678 9 C 3.079698 2.975449 2.147998 2.720299 3.925943 10 H 3.956481 3.684906 2.486851 3.464511 4.898618 11 H 3.377600 3.653699 2.492594 2.807636 4.029939 12 C 2.722861 2.187003 2.881514 3.031763 3.453284 13 H 3.448632 2.497684 3.575942 3.896394 4.204749 14 H 2.780137 2.473839 3.571462 3.325423 3.169862 15 H 2.161217 1.101450 2.665348 2.758385 3.097355 16 H 2.748792 2.654004 1.101386 2.158612 3.831881 6 7 8 9 10 6 H 0.000000 7 H 2.480825 0.000000 8 H 4.293497 4.982897 0.000000 9 C 3.429090 2.583135 3.746904 0.000000 10 H 4.193845 2.659089 4.473164 1.098666 0.000000 11 H 3.171849 2.637352 4.408620 1.099216 1.842434 12 C 3.879869 3.655716 2.643483 1.379282 2.148041 13 H 4.843465 4.367021 2.704684 2.153180 2.478410 14 H 3.988254 4.339114 2.629993 2.142919 3.073618 15 H 3.840098 3.720380 1.846542 3.070455 3.467968 16 H 3.096811 1.849077 3.707791 2.496782 2.549236 11 12 13 14 15 11 H 0.000000 12 C 2.139599 0.000000 13 H 3.075645 1.098359 0.000000 14 H 2.448049 1.099371 1.837844 0.000000 15 H 3.946213 2.509739 2.525839 3.163643 0.000000 16 H 3.197747 2.975058 3.343143 3.854846 2.083228 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 1.356139 -0.460411 -0.334918 2 6 0 0.692575 -1.322774 0.517649 3 6 0 0.138222 1.435282 0.543554 4 6 0 1.084726 0.913240 -0.320907 5 1 0 2.009431 -0.862013 -1.124363 6 1 0 1.533740 1.550570 -1.097040 7 1 0 -0.177045 2.481728 0.439402 8 1 0 0.776508 -2.408732 0.381013 9 6 0 -1.590813 0.428789 -0.238304 10 1 0 -2.279715 0.855260 0.503722 11 1 0 -1.581916 0.964795 -1.197937 12 6 0 -1.324714 -0.924537 -0.227289 13 1 0 -1.792365 -1.574674 0.524388 14 1 0 -1.107476 -1.436735 -1.175486 15 1 0 0.448474 -1.014583 1.546544 16 1 0 0.033558 1.026856 1.561044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3599452 3.7480453 2.4365658 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 124.2923800766 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= 8.921439 Diff= 0.459D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.544569 Diff=-0.538D+01 RMSDP= 0.594D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.177988 Diff=-0.367D+00 RMSDP= 0.257D-02. It= 4 PL= 0.134D-02 DiagD=F ESCF= 3.129180 Diff=-0.488D-01 RMSDP= 0.339D-03. It= 5 PL= 0.555D-03 DiagD=F ESCF= 3.141512 Diff= 0.123D-01 RMSDP= 0.199D-03. It= 6 PL= 0.240D-03 DiagD=F ESCF= 3.141286 Diff=-0.226D-03 RMSDP= 0.236D-03. It= 7 PL= 0.709D-04 DiagD=F ESCF= 3.141068 Diff=-0.218D-03 RMSDP= 0.663D-04. It= 8 PL= 0.412D-04 DiagD=F ESCF= 3.141124 Diff= 0.562D-04 RMSDP= 0.501D-04. 3-point extrapolation. It= 9 PL= 0.256D-04 DiagD=F ESCF= 3.141112 Diff=-0.123D-04 RMSDP= 0.106D-03. It= 10 PL= 0.878D-04 DiagD=F ESCF= 3.141103 Diff=-0.903D-05 RMSDP= 0.612D-04. It= 11 PL= 0.305D-04 DiagD=F ESCF= 3.141120 Diff= 0.170D-04 RMSDP= 0.461D-04. It= 12 PL= 0.198D-04 DiagD=F ESCF= 3.141110 Diff=-0.104D-04 RMSDP= 0.108D-03. It= 13 PL= 0.487D-05 DiagD=F ESCF= 3.141074 Diff=-0.351D-04 RMSDP= 0.849D-05. 4-point extrapolation. It= 14 PL= 0.358D-05 DiagD=F ESCF= 3.141096 Diff= 0.217D-04 RMSDP= 0.646D-05. It= 15 PL= 0.472D-05 DiagD=F ESCF= 3.141097 Diff= 0.635D-06 RMSDP= 0.330D-04. It= 16 PL= 0.252D-05 DiagD=F ESCF= 3.141093 Diff=-0.399D-05 RMSDP= 0.438D-05. It= 17 PL= 0.184D-05 DiagD=F ESCF= 3.141096 Diff= 0.300D-05 RMSDP= 0.329D-05. 3-point extrapolation. It= 18 PL= 0.139D-05 DiagD=F ESCF= 3.141096 Diff=-0.532D-07 RMSDP= 0.753D-05. It= 19 PL= 0.530D-05 DiagD=F ESCF= 3.141096 Diff=-0.314D-07 RMSDP= 0.392D-05. It= 20 PL= 0.166D-05 DiagD=F ESCF= 3.141096 Diff= 0.606D-07 RMSDP= 0.295D-05. It= 21 PL= 0.125D-05 DiagD=F ESCF= 3.141096 Diff=-0.428D-07 RMSDP= 0.818D-05. It= 22 PL= 0.359D-06 DiagD=F ESCF= 3.141096 Diff=-0.192D-06 RMSDP= 0.240D-06. It= 23 PL= 0.239D-06 DiagD=F ESCF= 3.141096 Diff= 0.136D-06 RMSDP= 0.184D-06. 3-point extrapolation. It= 24 PL= 0.140D-06 DiagD=F ESCF= 3.141096 Diff=-0.170D-09 RMSDP= 0.341D-06. It= 25 PL= 0.457D-06 DiagD=F ESCF= 3.141096 Diff=-0.175D-09 RMSDP= 0.237D-06. It= 26 PL= 0.171D-06 DiagD=F ESCF= 3.141096 Diff= 0.314D-09 RMSDP= 0.177D-06. It= 27 PL= 0.108D-06 DiagD=F ESCF= 3.141096 Diff=-0.142D-09 RMSDP= 0.371D-06. It= 28 PL= 0.355D-07 DiagD=F ESCF= 3.141096 Diff=-0.430D-09 RMSDP= 0.435D-07. Energy= 0.115435402606 NIter= 29. Dipole moment= -0.184594 -0.033096 0.062377 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468718 -0.002003156 0.003588191 2 6 -0.000677401 0.000004718 -0.004125646 3 6 -0.000818545 0.000035965 -0.005759132 4 6 0.002060414 -0.002227888 0.003229327 5 1 0.000079275 0.002307506 0.000033303 6 1 0.000050911 0.002015137 -0.000057689 7 1 0.000858827 0.001161094 0.000179899 8 1 0.000009779 0.001697218 0.000239333 9 6 -0.001459739 0.000849565 0.003120886 10 1 0.000698565 -0.006542794 -0.001850382 11 1 0.000171383 -0.004409866 -0.004430946 12 6 -0.000695091 0.004294085 0.003670470 13 1 -0.001187730 -0.006642926 -0.000603133 14 1 -0.002939789 -0.003710542 -0.002773321 15 1 0.002894533 0.006610637 0.001973350 16 1 0.000485889 0.006561248 0.003565490 ------------------------------------------------------------------- Cartesian Forces: Max 0.006642926 RMS 0.002962655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005243927 RMS 0.001537471 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 --- -0.08284 -0.00376 -0.00053 0.00946 0.01078 Eigenvalues --- 0.01138 0.01335 0.02001 0.02183 0.02318 Eigenvalues --- 0.02574 0.02746 0.03346 0.03507 0.04099 Eigenvalues --- 0.04485 0.05151 0.06236 0.06477 0.07323 Eigenvalues --- 0.07367 0.08375 0.10262 0.10451 0.10481 Eigenvalues --- 0.11605 0.16525 0.18099 0.28116 0.29973 Eigenvalues --- 0.31643 0.32864 0.35047 0.36437 0.36524 Eigenvalues --- 0.37238 0.39865 0.39945 0.40793 0.41158 Eigenvalues --- 0.41331 0.849731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09080 0.08407 0.00597 0.00204 0.58690 R6 R7 R8 R9 R10 1 -0.01021 -0.09891 -0.00977 0.46623 -0.01035 R11 R12 R13 R14 R15 1 0.00549 0.16037 -0.00099 0.00076 -0.09493 R16 R17 R18 R19 A1 1 0.15017 -0.00149 0.00036 0.17099 0.02963 A2 A3 A4 A5 A6 1 0.00443 -0.03629 0.03020 -0.00994 0.07726 A7 A8 A9 A10 A11 1 -0.01182 -0.01355 0.04590 0.02880 0.07750 A12 A13 A14 A15 A16 1 -0.00035 0.02118 -0.03259 0.00867 -0.05147 A17 A18 A19 A20 A21 1 -0.04189 -0.03774 -0.05076 -0.03976 -0.04230 A22 A23 A24 A25 A26 1 -0.02923 -0.01065 0.04887 -0.06047 0.02898 A27 A28 A29 A30 A31 1 -0.05911 -0.00142 -0.00235 -0.07128 -0.05505 A32 A33 A34 A35 A36 1 0.04831 0.02442 0.03296 -0.01054 -0.07915 A37 D1 D2 D3 D4 1 -0.07561 -0.03130 -0.02022 0.19891 -0.00970 D5 D6 D7 D8 D9 1 0.00138 0.22050 0.00513 0.02641 -0.01308 D10 D11 D12 D13 D14 1 0.00820 0.03124 0.01359 0.03161 0.00584 D15 D16 D17 D18 D19 1 -0.01181 0.00621 0.11529 0.09041 -0.03291 D20 D21 D22 D23 D24 1 -0.05779 -0.16981 -0.19470 0.00073 -0.02168 D25 D26 D27 D28 D29 1 -0.01925 0.00317 -0.06285 0.06131 0.00562 D30 D31 D32 D33 D34 1 0.00545 -0.06057 0.06360 0.00790 0.06945 D35 D36 D37 D38 D39 1 0.00343 0.12760 0.07190 -0.05985 -0.12588 D40 D41 D42 D43 D44 1 -0.00171 -0.05741 0.00019 -0.06583 0.05834 D45 1 0.00264 RFO step: Lambda0=7.862563909D-06 Lambda=-7.00307922D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.02742029 RMS(Int)= 0.00047728 Iteration 2 RMS(Cart)= 0.00039385 RMS(Int)= 0.00020103 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61224 -0.00314 0.00000 -0.00741 -0.00731 2.60493 R2 2.64614 0.00078 0.00000 0.00064 0.00068 2.64682 R3 2.07981 0.00048 0.00000 0.00139 0.00139 2.08120 R4 2.07442 0.00041 0.00000 0.00122 0.00122 2.07563 R5 4.13284 -0.00399 0.00000 -0.07767 -0.07755 4.05528 R6 2.08144 0.00065 0.00000 -0.00094 -0.00091 2.08053 R7 2.61554 -0.00309 0.00000 -0.00872 -0.00878 2.60676 R8 2.07465 0.00041 0.00000 0.00102 0.00113 2.07578 R9 4.05913 -0.00188 0.00000 -0.01109 -0.01110 4.04803 R10 2.08132 0.00087 0.00000 -0.00073 -0.00057 2.08074 R11 2.07886 0.00051 0.00000 0.00189 0.00189 2.08075 R12 4.88142 -0.00041 0.00000 0.00489 0.00488 4.88630 R13 2.07618 0.00084 0.00000 0.00029 0.00029 2.07646 R14 2.07722 0.00078 0.00000 -0.00046 -0.00046 2.07676 R15 2.60647 0.00197 0.00000 0.01911 0.01907 2.62554 R16 4.71823 -0.00490 0.00000 -0.10721 -0.10731 4.61093 R17 2.07560 0.00079 0.00000 0.00044 0.00044 2.07604 R18 2.07751 0.00077 0.00000 -0.00043 -0.00043 2.07708 R19 4.74272 -0.00524 0.00000 -0.15306 -0.15320 4.58952 A1 2.10920 0.00091 0.00000 0.00412 0.00413 2.11333 A2 2.09404 -0.00047 0.00000 -0.00203 -0.00208 2.09196 A3 2.07166 -0.00051 0.00000 -0.00415 -0.00424 2.06742 A4 2.09865 0.00052 0.00000 0.00219 0.00212 2.10077 A5 1.69018 -0.00038 0.00000 0.02456 0.02457 1.71476 A6 2.10361 0.00098 0.00000 0.00659 0.00639 2.11000 A7 1.78060 -0.00134 0.00000 -0.01061 -0.01063 1.76997 A8 1.99327 -0.00027 0.00000 0.00424 0.00397 1.99724 A9 2.09052 0.00072 0.00000 0.00490 0.00475 2.09526 A10 1.71771 -0.00134 0.00000 0.00195 0.00162 1.71933 A11 2.09684 0.00096 0.00000 0.01167 0.01112 2.10795 A12 1.99744 -0.00039 0.00000 0.00335 0.00300 2.00044 A13 2.10459 0.00098 0.00000 0.00708 0.00693 2.11151 A14 2.07391 -0.00055 0.00000 -0.00617 -0.00615 2.06776 A15 2.09585 -0.00051 0.00000 -0.00307 -0.00308 2.09277 A16 1.64788 -0.00208 0.00000 -0.04163 -0.04159 1.60629 A17 1.65366 -0.00226 0.00000 -0.03354 -0.03334 1.62032 A18 1.87712 0.00108 0.00000 0.01886 0.01877 1.89589 A19 1.42780 -0.00202 0.00000 -0.03092 -0.03055 1.39725 A20 1.40714 -0.00222 0.00000 -0.03465 -0.03435 1.37279 A21 2.30785 0.00115 0.00000 0.01764 0.01753 2.32537 A22 0.74437 0.00054 0.00000 0.00821 0.00792 0.75229 A23 1.98823 0.00021 0.00000 0.01879 0.01774 2.00597 A24 2.09029 0.00084 0.00000 0.00274 0.00252 2.09281 A25 1.39817 -0.00260 0.00000 -0.05639 -0.05653 1.34164 A26 2.07586 0.00056 0.00000 0.00759 0.00735 2.08320 A27 2.10259 -0.00154 0.00000 -0.02191 -0.02213 2.08046 A28 1.67474 0.00100 0.00000 0.01849 0.01874 1.69348 A29 1.93836 -0.00060 0.00000 -0.01119 -0.01130 1.92706 A30 1.62266 -0.00119 0.00000 -0.02475 -0.02482 1.59784 A31 1.59748 -0.00151 0.00000 -0.00945 -0.00940 1.58807 A32 2.09914 0.00096 0.00000 -0.00162 -0.00214 2.09700 A33 2.08101 0.00058 0.00000 0.00427 0.00403 2.08504 A34 1.74889 -0.00031 0.00000 -0.01299 -0.01319 1.73570 A35 1.98080 0.00011 0.00000 0.02250 0.02207 2.00288 A36 1.36524 -0.00193 0.00000 -0.04358 -0.04361 1.32162 A37 2.04122 -0.00092 0.00000 0.00610 0.00629 2.04751 D1 2.95109 -0.00113 0.00000 0.00120 0.00119 2.95228 D2 1.06221 0.00056 0.00000 -0.00280 -0.00292 1.05929 D3 -0.65327 0.00188 0.00000 0.03470 0.03460 -0.61867 D4 -0.05082 -0.00047 0.00000 0.01887 0.01886 -0.03196 D5 -1.93970 0.00121 0.00000 0.01487 0.01476 -1.92495 D6 2.62800 0.00253 0.00000 0.05237 0.05228 2.68028 D7 -0.00691 -0.00007 0.00000 0.00263 0.00248 -0.00442 D8 -3.00614 0.00061 0.00000 0.02023 0.02012 -2.98602 D9 2.99676 -0.00071 0.00000 -0.01467 -0.01479 2.98197 D10 -0.00247 -0.00003 0.00000 0.00293 0.00285 0.00038 D11 -0.91199 0.00072 0.00000 0.01084 0.01084 -0.90116 D12 -3.07826 0.00044 0.00000 0.02865 0.02852 -3.04973 D13 1.22187 0.00049 0.00000 0.00803 0.00795 1.22982 D14 -3.05823 0.00067 0.00000 0.00336 0.00349 -3.05475 D15 1.05869 0.00038 0.00000 0.02117 0.02117 1.07986 D16 -0.92437 0.00043 0.00000 0.00054 0.00060 -0.92377 D17 -2.97664 0.00065 0.00000 0.01865 0.01878 -2.95785 D18 0.02081 -0.00004 0.00000 0.00059 0.00066 0.02147 D19 -1.10595 0.00078 0.00000 0.03170 0.03160 -1.07435 D20 1.89150 0.00009 0.00000 0.01364 0.01348 1.90497 D21 0.65241 -0.00223 0.00000 -0.02843 -0.02845 0.62396 D22 -2.63333 -0.00292 0.00000 -0.04648 -0.04658 -2.67990 D23 3.10887 -0.00039 0.00000 -0.02868 -0.02915 3.07971 D24 -1.17620 -0.00071 0.00000 -0.01907 -0.01850 -1.19470 D25 0.95970 -0.00074 0.00000 -0.01948 -0.01942 0.94028 D26 -0.02411 -0.00017 0.00000 0.00243 0.00228 -0.02183 D27 1.83995 -0.00158 0.00000 -0.03867 -0.03880 1.80114 D28 -1.84578 0.00184 0.00000 0.01967 0.01963 -1.82615 D29 0.40464 0.00074 0.00000 0.01949 0.01936 0.42400 D30 0.00038 -0.00002 0.00000 0.00909 0.00912 0.00950 D31 1.86444 -0.00143 0.00000 -0.03201 -0.03196 1.83248 D32 -1.82129 0.00199 0.00000 0.02633 0.02647 -1.79482 D33 0.42913 0.00089 0.00000 0.02615 0.02620 0.45533 D34 -1.87237 0.00128 0.00000 0.04031 0.04038 -1.83199 D35 -0.00831 -0.00014 0.00000 -0.00079 -0.00071 -0.00902 D36 2.58914 0.00329 0.00000 0.05755 0.05773 2.64687 D37 -1.44362 0.00219 0.00000 0.05737 0.05746 -1.38616 D38 1.82430 -0.00198 0.00000 -0.02299 -0.02313 1.80117 D39 -2.59483 -0.00339 0.00000 -0.06409 -0.06421 -2.65904 D40 0.00262 0.00003 0.00000 -0.00575 -0.00577 -0.00315 D41 2.25305 -0.00107 0.00000 -0.00593 -0.00605 2.24700 D42 -0.44132 -0.00113 0.00000 -0.01419 -0.01421 -0.45553 D43 1.42274 -0.00255 0.00000 -0.05529 -0.05530 1.36744 D44 -2.26300 0.00088 0.00000 0.00305 0.00314 -2.25986 D45 -0.01257 -0.00022 0.00000 0.00287 0.00287 -0.00970 Item Value Threshold Converged? Maximum Force 0.005244 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.124303 0.001800 NO RMS Displacement 0.027400 0.001200 NO Predicted change in Energy=-3.191181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081637 0.104619 0.174818 2 6 0 -0.061501 -0.008748 1.541139 3 6 0 2.488165 -0.088352 0.333266 4 6 0 1.346277 0.062658 -0.425770 5 1 0 -0.785549 0.378114 -0.446553 6 1 0 1.427072 0.304954 -1.496821 7 1 0 3.476228 0.052803 -0.125441 8 1 0 -1.028670 0.201398 2.017434 9 6 0 2.327211 1.696585 1.506634 10 1 0 3.218386 1.437128 2.094757 11 1 0 2.516343 2.347557 0.641642 12 6 0 1.077939 1.717031 2.114306 13 1 0 0.978175 1.466162 3.179207 14 1 0 0.297673 2.385490 1.723842 15 1 0 0.601496 -0.664415 2.126515 16 1 0 2.486693 -0.722791 1.233193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378468 0.000000 3 C 2.419446 2.822427 0.000000 4 C 1.400636 2.419849 1.379437 0.000000 5 H 1.101324 2.150542 3.397486 2.155140 0.000000 6 H 2.155158 3.397567 2.151702 1.101084 2.450328 7 H 3.408239 3.911114 1.098456 2.151043 4.286221 8 H 2.153457 1.098377 3.910051 3.410112 2.482251 9 C 3.057890 2.935183 2.142125 2.714063 3.904176 10 H 3.911642 3.626943 2.441959 3.427392 4.859143 11 H 3.343126 3.606460 2.455513 2.780142 3.995669 12 C 2.711845 2.145963 2.901767 3.043179 3.438501 13 H 3.418176 2.437119 3.577145 3.886024 4.176207 14 H 2.765595 2.427913 3.584948 3.334059 3.148578 15 H 2.161200 1.100967 2.665916 2.756354 3.103456 16 H 2.754825 2.664205 1.101083 2.160934 3.839415 6 7 8 9 10 6 H 0.000000 7 H 2.478568 0.000000 8 H 4.288517 4.990801 0.000000 9 C 3.430398 2.585716 3.709237 0.000000 10 H 4.170138 2.629090 4.423855 1.098817 0.000000 11 H 3.151470 2.603016 4.366454 1.098975 1.852913 12 C 3.893082 3.679390 2.596984 1.389376 2.158760 13 H 4.838920 4.377049 2.641357 2.161133 2.489061 14 H 3.997104 4.354824 2.572088 2.154250 3.093143 15 H 3.840548 3.721531 1.849046 2.989426 3.356428 16 H 3.103551 1.851111 3.718459 2.439997 2.437810 11 12 13 14 15 11 H 0.000000 12 C 2.152977 0.000000 13 H 3.095489 1.098591 0.000000 14 H 2.468824 1.099143 1.851036 0.000000 15 H 3.865677 2.428668 2.406118 3.091338 0.000000 16 H 3.126955 2.951894 3.294558 3.833270 2.086960 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 1.292947 -0.610342 -0.311803 2 6 0 0.508266 -1.386096 0.514428 3 6 0 0.297956 1.428447 0.529062 4 6 0 1.191144 0.786564 -0.303433 5 1 0 1.903813 -1.087275 -1.094294 6 1 0 1.725190 1.356490 -1.079555 7 1 0 0.104565 2.502583 0.404812 8 1 0 0.465431 -2.475081 0.377650 9 6 0 -1.515785 0.597127 -0.250652 10 1 0 -2.123066 1.110054 0.507975 11 1 0 -1.415909 1.133686 -1.204526 12 6 0 -1.411944 -0.788266 -0.234271 13 1 0 -1.928669 -1.371192 0.540386 14 1 0 -1.234489 -1.328287 -1.175017 15 1 0 0.241633 -1.043349 1.526139 16 1 0 0.085992 1.037773 1.536449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3540530 3.8130427 2.4457855 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 124.6396970385 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= 9.144048 Diff= 0.481D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.527261 Diff=-0.562D+01 RMSDP= 0.648D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.113429 Diff=-0.414D+00 RMSDP= 0.310D-02. It= 4 PL= 0.141D-02 DiagD=F ESCF= 3.048076 Diff=-0.654D-01 RMSDP= 0.486D-03. It= 5 PL= 0.598D-03 DiagD=F ESCF= 3.063349 Diff= 0.153D-01 RMSDP= 0.248D-03. It= 6 PL= 0.266D-03 DiagD=F ESCF= 3.062952 Diff=-0.397D-03 RMSDP= 0.240D-03. It= 7 PL= 0.605D-04 DiagD=F ESCF= 3.062697 Diff=-0.255D-03 RMSDP= 0.401D-04. It= 8 PL= 0.323D-04 DiagD=F ESCF= 3.062791 Diff= 0.935D-04 RMSDP= 0.294D-04. 3-point extrapolation. It= 9 PL= 0.206D-04 DiagD=F ESCF= 3.062786 Diff=-0.434D-05 RMSDP= 0.530D-04. It= 10 PL= 0.700D-04 DiagD=F ESCF= 3.062781 Diff=-0.497D-05 RMSDP= 0.385D-04. It= 11 PL= 0.271D-04 DiagD=F ESCF= 3.062790 Diff= 0.879D-05 RMSDP= 0.284D-04. It= 12 PL= 0.179D-04 DiagD=F ESCF= 3.062786 Diff=-0.402D-05 RMSDP= 0.559D-04. It= 13 PL= 0.321D-05 DiagD=F ESCF= 3.062776 Diff=-0.100D-04 RMSDP= 0.759D-05. 4-point extrapolation. It= 14 PL= 0.238D-05 DiagD=F ESCF= 3.062781 Diff= 0.519D-05 RMSDP= 0.575D-05. It= 15 PL= 0.454D-05 DiagD=F ESCF= 3.062781 Diff=-0.404D-06 RMSDP= 0.245D-04. It= 16 PL= 0.176D-05 DiagD=F ESCF= 3.062779 Diff=-0.192D-05 RMSDP= 0.392D-05. It= 17 PL= 0.120D-05 DiagD=F ESCF= 3.062781 Diff= 0.205D-05 RMSDP= 0.295D-05. 3-point extrapolation. It= 18 PL= 0.894D-06 DiagD=F ESCF= 3.062781 Diff=-0.428D-07 RMSDP= 0.772D-05. It= 19 PL= 0.364D-05 DiagD=F ESCF= 3.062781 Diff=-0.183D-07 RMSDP= 0.339D-05. It= 20 PL= 0.102D-05 DiagD=F ESCF= 3.062781 Diff= 0.366D-07 RMSDP= 0.256D-05. It= 21 PL= 0.757D-06 DiagD=F ESCF= 3.062781 Diff=-0.322D-07 RMSDP= 0.733D-05. It= 22 PL= 0.263D-06 DiagD=F ESCF= 3.062781 Diff=-0.154D-06 RMSDP= 0.155D-06. It= 23 PL= 0.149D-06 DiagD=F ESCF= 3.062781 Diff= 0.111D-06 RMSDP= 0.118D-06. It= 24 PL= 0.939D-07 DiagD=F ESCF= 3.062781 Diff=-0.693D-10 RMSDP= 0.213D-06. It= 25 PL= 0.259D-07 DiagD=F ESCF= 3.062781 Diff=-0.156D-09 RMSDP= 0.346D-07. Energy= 0.112557325949 NIter= 26. Dipole moment= -0.200906 -0.015026 0.057723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000908514 -0.001105796 -0.002290905 2 6 -0.000647302 -0.000529100 0.001639290 3 6 0.001977093 0.000076741 -0.000808046 4 6 -0.002142807 -0.000630814 0.000098540 5 1 0.000094427 0.001176311 -0.000077722 6 1 -0.000019261 0.001059716 -0.000080113 7 1 0.000344392 0.000425036 0.000042412 8 1 -0.000198349 0.000610210 -0.000104093 9 6 -0.009645797 0.000198857 0.006053279 10 1 0.000008863 -0.003250277 -0.001047606 11 1 0.000040148 -0.002376317 -0.001938240 12 6 0.009097994 0.002130335 -0.002945492 13 1 -0.000362660 -0.002981387 -0.000369255 14 1 -0.001169080 -0.001552963 -0.001090324 15 1 0.001371956 0.003056368 0.001101084 16 1 0.000341869 0.003693080 0.001817189 ------------------------------------------------------------------- Cartesian Forces: Max 0.009645797 RMS 0.002557250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008667824 RMS 0.001161341 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 --- -0.08252 -0.00342 -0.00051 0.00928 0.01020 Eigenvalues --- 0.01144 0.01359 0.01960 0.02132 0.02303 Eigenvalues --- 0.02600 0.02741 0.03357 0.03478 0.04224 Eigenvalues --- 0.04465 0.05130 0.06258 0.06379 0.07280 Eigenvalues --- 0.07387 0.08324 0.10196 0.10412 0.10446 Eigenvalues --- 0.11574 0.16524 0.17988 0.28704 0.29955 Eigenvalues --- 0.31542 0.32817 0.35038 0.36438 0.36524 Eigenvalues --- 0.37231 0.39864 0.39942 0.40785 0.41239 Eigenvalues --- 0.41345 0.849401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09043 0.08380 0.00599 0.00209 0.58458 R6 R7 R8 R9 R10 1 -0.00587 -0.09857 -0.00943 0.46552 -0.00718 R11 R12 R13 R14 R15 1 0.00554 0.16113 -0.00098 0.00071 -0.09473 R16 R17 R18 R19 A1 1 0.14247 -0.00147 0.00032 0.15969 0.02981 A2 A3 A4 A5 A6 1 0.00411 -0.03654 0.02929 -0.00922 0.07548 A7 A8 A9 A10 A11 1 -0.01200 -0.01799 0.04248 0.02930 0.07414 A12 A13 A14 A15 A16 1 -0.00579 0.02144 -0.03295 0.00831 -0.05497 A17 A18 A19 A20 A21 1 -0.04122 -0.03717 -0.05178 -0.04128 -0.04127 A22 A23 A24 A25 A26 1 -0.03021 -0.01378 0.04699 -0.06265 0.02746 A27 A28 A29 A30 A31 1 -0.06220 0.00146 -0.00369 -0.07341 -0.05265 A32 A33 A34 A35 A36 1 0.04663 0.02255 0.03367 -0.01224 -0.07909 A37 D1 D2 D3 D4 1 -0.07689 -0.03124 -0.02078 0.20010 -0.00839 D5 D6 D7 D8 D9 1 0.00207 0.22294 0.00499 0.02716 -0.01407 D10 D11 D12 D13 D14 1 0.00810 0.03151 0.01505 0.03161 0.00710 D15 D16 D17 D18 D19 1 -0.00936 0.00720 0.11756 0.09136 -0.03168 D20 D21 D22 D23 D24 1 -0.05787 -0.17177 -0.19796 -0.00195 -0.02227 D25 D26 D27 D28 D29 1 -0.02019 0.00344 -0.06774 0.06057 0.00241 D30 D31 D32 D33 D34 1 0.00859 -0.06259 0.06571 0.00756 0.07445 D35 D36 D37 D38 D39 1 0.00327 0.13158 0.07342 -0.05932 -0.13050 D40 D41 D42 D43 D44 1 -0.00219 -0.06035 0.00357 -0.06761 0.06070 D45 1 0.00254 RFO step: Lambda0=1.140410052D-05 Lambda=-3.99936737D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.204 Iteration 1 RMS(Cart)= 0.02657388 RMS(Int)= 0.00035270 Iteration 2 RMS(Cart)= 0.00034235 RMS(Int)= 0.00017215 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60493 0.00170 0.00000 -0.00002 0.00000 2.60493 R2 2.64682 -0.00131 0.00000 -0.00186 -0.00178 2.64503 R3 2.08120 0.00026 0.00000 0.00046 0.00046 2.08166 R4 2.07563 0.00025 0.00000 -0.00108 -0.00108 2.07455 R5 4.05528 -0.00087 0.00000 0.10346 0.10341 4.15870 R6 2.08053 0.00051 0.00000 0.00088 0.00105 2.08158 R7 2.60676 0.00123 0.00000 0.00232 0.00238 2.60914 R8 2.07578 -0.00016 0.00000 0.00349 0.00344 2.07922 R9 4.04803 -0.00092 0.00000 -0.12775 -0.12786 3.92017 R10 2.08074 0.00063 0.00000 -0.00166 -0.00179 2.07896 R11 2.08075 0.00031 0.00000 0.00017 0.00017 2.08091 R12 4.88630 0.00010 0.00000 -0.07654 -0.07645 4.80984 R13 2.07646 0.00021 0.00000 0.00169 0.00169 2.07815 R14 2.07676 0.00012 0.00000 0.00110 0.00110 2.07786 R15 2.62554 -0.00867 0.00000 -0.00622 -0.00630 2.61924 R16 4.61093 -0.00299 0.00000 -0.14571 -0.14570 4.46523 R17 2.07604 0.00036 0.00000 -0.00080 -0.00080 2.07524 R18 2.07708 0.00027 0.00000 -0.00085 -0.00085 2.07623 R19 4.58952 -0.00245 0.00000 0.04443 0.04442 4.63394 A1 2.11333 -0.00050 0.00000 0.00249 0.00284 2.11617 A2 2.09196 0.00033 0.00000 -0.00092 -0.00113 2.09083 A3 2.06742 0.00008 0.00000 -0.00274 -0.00293 2.06450 A4 2.10077 -0.00014 0.00000 0.00233 0.00220 2.10297 A5 1.71476 -0.00028 0.00000 -0.01179 -0.01191 1.70285 A6 2.11000 0.00053 0.00000 0.00994 0.00988 2.11989 A7 1.76997 0.00007 0.00000 0.00734 0.00744 1.77741 A8 1.99724 0.00013 0.00000 0.00037 0.00004 1.99728 A9 2.09526 0.00008 0.00000 -0.01039 -0.01101 2.08426 A10 1.71933 -0.00047 0.00000 0.02208 0.02219 1.74152 A11 2.10795 0.00051 0.00000 -0.00118 -0.00095 2.10700 A12 2.00044 -0.00008 0.00000 -0.00024 -0.00031 2.00013 A13 2.11151 -0.00031 0.00000 -0.00179 -0.00139 2.11012 A14 2.06776 0.00004 0.00000 0.00212 0.00189 2.06965 A15 2.09277 0.00019 0.00000 -0.00039 -0.00056 2.09221 A16 1.60629 -0.00120 0.00000 -0.02068 -0.02058 1.58571 A17 1.62032 -0.00148 0.00000 -0.00532 -0.00554 1.61479 A18 1.89589 0.00137 0.00000 0.01909 0.01911 1.91500 A19 1.39725 -0.00111 0.00000 -0.02830 -0.02826 1.36899 A20 1.37279 -0.00128 0.00000 -0.00247 -0.00241 1.37038 A21 2.32537 0.00128 0.00000 0.02566 0.02553 2.35090 A22 0.75229 0.00026 0.00000 0.01772 0.01798 0.77028 A23 2.00597 0.00025 0.00000 0.00175 0.00167 2.00763 A24 2.09281 -0.00005 0.00000 0.00073 0.00089 2.09370 A25 1.34164 -0.00147 0.00000 -0.02177 -0.02160 1.32004 A26 2.08320 0.00037 0.00000 0.00016 0.00011 2.08332 A27 2.08046 -0.00100 0.00000 0.01163 0.01186 2.09232 A28 1.69348 0.00101 0.00000 0.00242 0.00198 1.69546 A29 1.92706 0.00063 0.00000 -0.01600 -0.01624 1.91082 A30 1.59784 -0.00079 0.00000 -0.00372 -0.00371 1.59413 A31 1.58807 -0.00101 0.00000 -0.00674 -0.00651 1.58156 A32 2.09700 -0.00009 0.00000 0.00160 0.00141 2.09840 A33 2.08504 0.00042 0.00000 0.00522 0.00513 2.09017 A34 1.73570 0.00041 0.00000 -0.00075 -0.00083 1.73488 A35 2.00288 0.00019 0.00000 0.00609 0.00597 2.00884 A36 1.32162 -0.00109 0.00000 -0.01338 -0.01323 1.30840 A37 2.04751 -0.00063 0.00000 -0.01395 -0.01399 2.03352 D1 2.95228 -0.00079 0.00000 -0.03096 -0.03109 2.92119 D2 1.05929 -0.00063 0.00000 -0.03280 -0.03291 1.02638 D3 -0.61867 0.00066 0.00000 0.00344 0.00347 -0.61520 D4 -0.03196 -0.00007 0.00000 -0.02196 -0.02197 -0.05393 D5 -1.92495 0.00009 0.00000 -0.02380 -0.02379 -1.94874 D6 2.68028 0.00138 0.00000 0.01244 0.01259 2.69286 D7 -0.00442 0.00005 0.00000 -0.00374 -0.00356 -0.00799 D8 -2.98602 0.00063 0.00000 -0.00328 -0.00306 -2.98908 D9 2.98197 -0.00064 0.00000 -0.01247 -0.01240 2.96957 D10 0.00038 -0.00006 0.00000 -0.01201 -0.01190 -0.01152 D11 -0.90116 -0.00027 0.00000 0.02477 0.02453 -0.87662 D12 -3.04973 0.00003 0.00000 0.02912 0.02897 -3.02076 D13 1.22982 -0.00010 0.00000 0.02340 0.02332 1.25315 D14 -3.05475 -0.00004 0.00000 0.02400 0.02397 -3.03078 D15 1.07986 0.00026 0.00000 0.02836 0.02841 1.10827 D16 -0.92377 0.00013 0.00000 0.02264 0.02276 -0.90100 D17 -2.95785 0.00047 0.00000 -0.05774 -0.05755 -3.01540 D18 0.02147 -0.00014 0.00000 -0.05798 -0.05784 -0.03637 D19 -1.07435 0.00092 0.00000 -0.02002 -0.01982 -1.09417 D20 1.90497 0.00032 0.00000 -0.02027 -0.02011 1.88487 D21 0.62396 -0.00086 0.00000 -0.02667 -0.02659 0.59737 D22 -2.67990 -0.00147 0.00000 -0.02692 -0.02688 -2.70678 D23 3.07971 -0.00002 0.00000 0.01408 0.01389 3.09361 D24 -1.19470 0.00005 0.00000 0.01402 0.01398 -1.18072 D25 0.94028 0.00019 0.00000 0.01711 0.01693 0.95721 D26 -0.02183 0.00005 0.00000 -0.01963 -0.01928 -0.04111 D27 1.80114 -0.00057 0.00000 -0.03465 -0.03447 1.76667 D28 -1.82615 0.00067 0.00000 -0.00314 -0.00287 -1.82902 D29 0.42400 0.00047 0.00000 -0.01883 -0.01876 0.40524 D30 0.00950 -0.00010 0.00000 -0.02992 -0.03008 -0.02057 D31 1.83248 -0.00071 0.00000 -0.04494 -0.04526 1.78722 D32 -1.79482 0.00053 0.00000 -0.01343 -0.01366 -1.80848 D33 0.45533 0.00033 0.00000 -0.02912 -0.02955 0.42578 D34 -1.83199 0.00066 0.00000 -0.00696 -0.00678 -1.83877 D35 -0.00902 0.00004 0.00000 -0.02198 -0.02196 -0.03098 D36 2.64687 0.00128 0.00000 0.00953 0.00964 2.65650 D37 -1.38616 0.00108 0.00000 -0.00616 -0.00625 -1.39242 D38 1.80117 -0.00070 0.00000 -0.01344 -0.01333 1.78784 D39 -2.65904 -0.00132 0.00000 -0.02846 -0.02852 -2.68755 D40 -0.00315 -0.00008 0.00000 0.00305 0.00308 -0.00007 D41 2.24700 -0.00028 0.00000 -0.01264 -0.01281 2.23420 D42 -0.45553 -0.00047 0.00000 -0.03071 -0.03059 -0.48612 D43 1.36744 -0.00109 0.00000 -0.04573 -0.04577 1.32167 D44 -2.25986 0.00016 0.00000 -0.01422 -0.01417 -2.27403 D45 -0.00970 -0.00005 0.00000 -0.02991 -0.03006 -0.03977 Item Value Threshold Converged? Maximum Force 0.008668 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.109225 0.001800 NO RMS Displacement 0.026593 0.001200 NO Predicted change in Energy=-9.099333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075247 0.089978 0.167319 2 6 0 -0.086548 -0.032126 1.530802 3 6 0 2.482388 -0.049810 0.358467 4 6 0 1.347076 0.076887 -0.416991 5 1 0 -0.786760 0.356898 -0.464463 6 1 0 1.437994 0.322428 -1.486581 7 1 0 3.471830 0.062442 -0.109522 8 1 0 -1.056106 0.183815 1.998247 9 6 0 2.332787 1.683592 1.488225 10 1 0 3.233913 1.410667 2.056422 11 1 0 2.510917 2.326501 0.614175 12 6 0 1.100741 1.724000 2.121896 13 1 0 1.015968 1.456094 3.183506 14 1 0 0.316275 2.395499 1.746630 15 1 0 0.577549 -0.671681 2.133545 16 1 0 2.474305 -0.664992 1.270490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378468 0.000000 3 C 2.418761 2.823847 0.000000 4 C 1.399692 2.420962 1.380695 0.000000 5 H 1.101567 2.150051 3.395578 2.152653 0.000000 6 H 2.155574 3.399196 2.152562 1.101172 2.448560 7 H 3.407958 3.919395 1.100278 2.146935 4.283489 8 H 2.154312 1.097806 3.906967 3.408825 2.483434 9 C 3.062823 2.966257 2.074467 2.680107 3.912120 10 H 3.910257 3.658331 2.362379 3.384804 4.861184 11 H 3.336795 3.626313 2.390199 2.734702 3.989670 12 C 2.746277 2.200687 2.857451 3.036381 3.481505 13 H 3.442182 2.482291 3.521218 3.869809 4.214942 14 H 2.804950 2.470266 3.549447 3.334632 3.203360 15 H 2.167598 1.101523 2.676946 2.767266 3.109495 16 H 2.746351 2.650706 1.100136 2.160699 3.832605 6 7 8 9 10 6 H 0.000000 7 H 2.469893 0.000000 8 H 4.287630 4.995961 0.000000 9 C 3.391591 2.545259 3.740862 0.000000 10 H 4.118551 2.562349 4.462377 1.099712 0.000000 11 H 3.095262 2.563797 4.385248 1.099556 1.855142 12 C 3.885775 3.655416 2.653195 1.386041 2.157056 13 H 4.824211 4.337921 2.705000 2.158644 2.488305 14 H 4.001191 4.341196 2.615012 2.154044 3.094911 15 H 3.851485 3.734589 1.849055 3.007426 3.376151 16 H 3.106506 1.851662 3.703228 2.362897 2.345859 11 12 13 14 15 11 H 0.000000 12 C 2.150541 0.000000 13 H 3.097408 1.098169 0.000000 14 H 2.470560 1.098691 1.853824 0.000000 15 H 3.877562 2.452173 2.412894 3.102509 0.000000 16 H 3.062861 2.884242 3.207083 3.774971 2.083889 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 1.403908 -0.341430 -0.307925 2 6 0 0.799956 -1.276658 0.504949 3 6 0 -0.017510 1.426140 0.532119 4 6 0 1.003952 0.999822 -0.293222 5 1 0 2.103419 -0.668992 -1.093314 6 1 0 1.410598 1.679248 -1.058467 7 1 0 -0.393039 2.456186 0.439410 8 1 0 0.971408 -2.348882 0.343336 9 6 0 -1.586967 0.315726 -0.247110 10 1 0 -2.269746 0.713355 0.517788 11 1 0 -1.574748 0.873168 -1.194809 12 6 0 -1.253988 -1.029723 -0.245627 13 1 0 -1.646551 -1.695589 0.534431 14 1 0 -0.981948 -1.525208 -1.187758 15 1 0 0.450554 -1.018561 1.517202 16 1 0 -0.166048 0.972007 1.523078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3818722 3.8107987 2.4478933 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 124.7791124881 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= 9.721157 Diff= 0.538D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.646292 Diff=-0.607D+01 RMSDP= 0.741D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.141490 Diff=-0.505D+00 RMSDP= 0.394D-02. It= 4 PL= 0.187D-02 DiagD=F ESCF= 3.043425 Diff=-0.981D-01 RMSDP= 0.718D-03. It= 5 PL= 0.775D-03 DiagD=F ESCF= 3.064665 Diff= 0.212D-01 RMSDP= 0.368D-03. It= 6 PL= 0.324D-03 DiagD=F ESCF= 3.063799 Diff=-0.867D-03 RMSDP= 0.359D-03. It= 7 PL= 0.862D-04 DiagD=F ESCF= 3.063233 Diff=-0.566D-03 RMSDP= 0.484D-04. It= 8 PL= 0.546D-04 DiagD=F ESCF= 3.063459 Diff= 0.226D-03 RMSDP= 0.353D-04. 3-point extrapolation. It= 9 PL= 0.369D-04 DiagD=F ESCF= 3.063453 Diff=-0.629D-05 RMSDP= 0.696D-04. It= 10 PL= 0.131D-03 DiagD=F ESCF= 3.063447 Diff=-0.536D-05 RMSDP= 0.443D-04. It= 11 PL= 0.464D-04 DiagD=F ESCF= 3.063457 Diff= 0.979D-05 RMSDP= 0.326D-04. It= 12 PL= 0.316D-04 DiagD=F ESCF= 3.063452 Diff=-0.531D-05 RMSDP= 0.700D-04. It= 13 PL= 0.393D-05 DiagD=F ESCF= 3.063436 Diff=-0.152D-04 RMSDP= 0.726D-05. It= 14 PL= 0.317D-05 DiagD=F ESCF= 3.063445 Diff= 0.879D-05 RMSDP= 0.544D-05. 3-point extrapolation. It= 15 PL= 0.261D-05 DiagD=F ESCF= 3.063445 Diff=-0.146D-06 RMSDP= 0.148D-04. It= 16 PL= 0.111D-04 DiagD=F ESCF= 3.063445 Diff=-0.576D-07 RMSDP= 0.621D-05. It= 17 PL= 0.306D-05 DiagD=F ESCF= 3.063445 Diff= 0.116D-06 RMSDP= 0.468D-05. It= 18 PL= 0.235D-05 DiagD=F ESCF= 3.063445 Diff=-0.108D-06 RMSDP= 0.139D-04. It= 19 PL= 0.477D-06 DiagD=F ESCF= 3.063444 Diff=-0.550D-06 RMSDP= 0.197D-06. It= 20 PL= 0.270D-06 DiagD=F ESCF= 3.063445 Diff= 0.408D-06 RMSDP= 0.134D-06. It= 21 PL= 0.157D-06 DiagD=F ESCF= 3.063445 Diff=-0.935D-10 RMSDP= 0.192D-06. It= 22 PL= 0.308D-07 DiagD=F ESCF= 3.063445 Diff=-0.125D-09 RMSDP= 0.321D-07. Energy= 0.112581731830 NIter= 23. Dipole moment= -0.202273 -0.031889 0.057446 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175341 0.000775660 0.000762023 2 6 0.001586366 0.001979922 0.001172980 3 6 0.002754119 -0.003297489 -0.003140369 4 6 -0.002905080 -0.001977024 -0.001121788 5 1 -0.000140404 0.000938508 0.000032263 6 1 -0.000114078 0.000469719 -0.000004746 7 1 0.000123118 0.001099763 0.000950941 8 1 -0.000210784 0.000472037 -0.000220732 9 6 -0.005619064 0.002248072 0.004310939 10 1 0.000444165 -0.000805449 0.000553275 11 1 0.000315541 0.000006097 -0.000919734 12 6 0.004389269 -0.000468145 -0.002152842 13 1 -0.000994686 -0.003003060 -0.000803924 14 1 -0.001332500 -0.002420361 -0.000989839 15 1 0.001003877 0.003785258 0.000130405 16 1 0.000524799 0.000196492 0.001441147 ------------------------------------------------------------------- Cartesian Forces: Max 0.005619064 RMS 0.001898318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004674662 RMS 0.000949487 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 --- -0.08245 -0.00210 0.00730 0.00913 0.01117 Eigenvalues --- 0.01217 0.01358 0.01931 0.02085 0.02508 Eigenvalues --- 0.02733 0.03119 0.03335 0.03645 0.04196 Eigenvalues --- 0.04598 0.05141 0.06295 0.06375 0.07279 Eigenvalues --- 0.07376 0.08341 0.10216 0.10407 0.10458 Eigenvalues --- 0.11503 0.16531 0.17976 0.28740 0.30049 Eigenvalues --- 0.31605 0.32751 0.35023 0.36436 0.36523 Eigenvalues --- 0.37259 0.39888 0.39939 0.40786 0.41244 Eigenvalues --- 0.41368 0.849731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09092 0.08406 0.00597 0.00213 0.58130 R6 R7 R8 R9 R10 1 -0.00461 -0.09785 -0.00999 0.47014 -0.00559 R11 R12 R13 R14 R15 1 0.00553 0.16334 -0.00101 0.00070 -0.09479 R16 R17 R18 R19 A1 1 0.14551 -0.00143 0.00035 0.16019 0.02902 A2 A3 A4 A5 A6 1 0.00433 -0.03604 0.02857 -0.00934 0.07245 A7 A8 A9 A10 A11 1 -0.01251 -0.02228 0.04641 0.02942 0.07601 A12 A13 A14 A15 A16 1 -0.00272 0.02237 -0.03348 0.00797 -0.05388 A17 A18 A19 A20 A21 1 -0.04009 -0.03893 -0.05080 -0.04112 -0.04161 A22 A23 A24 A25 A26 1 -0.03117 -0.01476 0.04622 -0.06119 0.02811 A27 A28 A29 A30 A31 1 -0.06308 0.00168 -0.00390 -0.07324 -0.05040 A32 A33 A34 A35 A36 1 0.04599 0.02052 0.03513 -0.01402 -0.07779 A37 D1 D2 D3 D4 1 -0.07750 -0.03055 -0.01886 0.20082 -0.00809 D5 D6 D7 D8 D9 1 0.00359 0.22328 0.00603 0.02771 -0.01247 D10 D11 D12 D13 D14 1 0.00921 0.03104 0.01380 0.03105 0.00752 D15 D16 D17 D18 D19 1 -0.00972 0.00753 0.11848 0.09277 -0.03183 D20 D21 D22 D23 D24 1 -0.05754 -0.16945 -0.19516 -0.00199 -0.02125 D25 D26 D27 D28 D29 1 -0.01945 0.00476 -0.06718 0.06038 0.00114 D30 D31 D32 D33 D34 1 0.01107 -0.06087 0.06669 0.00744 0.07565 D35 D36 D37 D38 D39 1 0.00371 0.13127 0.07202 -0.05747 -0.12941 D40 D41 D42 D43 D44 1 -0.00185 -0.06110 0.00600 -0.06594 0.06162 D45 1 0.00237 RFO step: Lambda0=3.281291525D-06 Lambda=-3.13103339D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.02821429 RMS(Int)= 0.00047441 Iteration 2 RMS(Cart)= 0.00051661 RMS(Int)= 0.00016210 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60493 -0.00054 0.00000 0.00718 0.00738 2.61230 R2 2.64503 -0.00024 0.00000 -0.00242 -0.00225 2.64279 R3 2.08166 0.00032 0.00000 0.00022 0.00022 2.08188 R4 2.07455 0.00019 0.00000 0.00122 0.00122 2.07577 R5 4.15870 -0.00348 0.00000 -0.09729 -0.09744 4.06126 R6 2.08158 -0.00005 0.00000 0.00040 0.00026 2.08183 R7 2.60914 0.00262 0.00000 0.00372 0.00370 2.61284 R8 2.07922 -0.00041 0.00000 -0.00358 -0.00348 2.07574 R9 3.92017 0.00199 0.00000 0.05568 0.05561 3.97579 R10 2.07896 0.00089 0.00000 0.00132 0.00140 2.08035 R11 2.08091 0.00010 0.00000 0.00025 0.00025 2.08117 R12 4.80984 0.00045 0.00000 0.03745 0.03744 4.84728 R13 2.07815 0.00085 0.00000 0.00244 0.00244 2.08059 R14 2.07786 0.00079 0.00000 0.00133 0.00133 2.07919 R15 2.61924 -0.00467 0.00000 -0.02331 -0.02349 2.59575 R16 4.46523 0.00010 0.00000 -0.01331 -0.01332 4.45191 R17 2.07524 0.00003 0.00000 0.00191 0.00191 2.07714 R18 2.07623 -0.00019 0.00000 0.00071 0.00071 2.07693 R19 4.63394 -0.00337 0.00000 -0.13514 -0.13505 4.49889 A1 2.11617 0.00008 0.00000 0.00131 0.00136 2.11753 A2 2.09083 -0.00018 0.00000 -0.00324 -0.00325 2.08759 A3 2.06450 0.00005 0.00000 0.00128 0.00123 2.06572 A4 2.10297 -0.00031 0.00000 -0.00398 -0.00414 2.09883 A5 1.70285 0.00020 0.00000 0.03425 0.03419 1.73703 A6 2.11989 -0.00023 0.00000 -0.00578 -0.00571 2.11418 A7 1.77741 -0.00040 0.00000 -0.00186 -0.00179 1.77562 A8 1.99728 0.00067 0.00000 0.00636 0.00641 2.00369 A9 2.08426 0.00108 0.00000 0.00825 0.00809 2.09235 A10 1.74152 -0.00069 0.00000 -0.00502 -0.00524 1.73629 A11 2.10700 0.00065 0.00000 0.00831 0.00783 2.11484 A12 2.00013 -0.00063 0.00000 0.00388 0.00336 2.00348 A13 2.11012 -0.00060 0.00000 -0.00005 -0.00027 2.10985 A14 2.06965 0.00004 0.00000 -0.00098 -0.00093 2.06872 A15 2.09221 0.00042 0.00000 -0.00169 -0.00168 2.09053 A16 1.58571 0.00008 0.00000 -0.01997 -0.02003 1.56568 A17 1.61479 -0.00024 0.00000 -0.00473 -0.00446 1.61032 A18 1.91500 -0.00012 0.00000 0.00192 0.00166 1.91665 A19 1.36899 0.00003 0.00000 -0.02206 -0.02197 1.34702 A20 1.37038 -0.00010 0.00000 0.00191 0.00199 1.37237 A21 2.35090 -0.00019 0.00000 -0.00146 -0.00180 2.34910 A22 0.77028 -0.00013 0.00000 -0.00254 -0.00271 0.76756 A23 2.00763 0.00004 0.00000 -0.00093 -0.00109 2.00654 A24 2.09370 -0.00009 0.00000 0.00233 0.00235 2.09606 A25 1.32004 -0.00036 0.00000 -0.01590 -0.01586 1.30418 A26 2.08332 0.00018 0.00000 0.00863 0.00852 2.09184 A27 2.09232 -0.00009 0.00000 -0.00200 -0.00205 2.09028 A28 1.69546 0.00007 0.00000 -0.00526 -0.00523 1.69023 A29 1.91082 0.00143 0.00000 0.00989 0.00938 1.92019 A30 1.59413 -0.00132 0.00000 -0.02735 -0.02701 1.56712 A31 1.58156 -0.00155 0.00000 -0.01093 -0.01080 1.57076 A32 2.09840 0.00000 0.00000 0.00022 0.00022 2.09863 A33 2.09017 0.00063 0.00000 0.00954 0.00947 2.09964 A34 1.73488 0.00081 0.00000 0.01621 0.01589 1.75076 A35 2.00884 -0.00008 0.00000 0.00207 0.00175 2.01059 A36 1.30840 -0.00121 0.00000 -0.04945 -0.04942 1.25897 A37 2.03352 -0.00114 0.00000 -0.00154 -0.00165 2.03187 D1 2.92119 -0.00022 0.00000 0.01831 0.01826 2.93945 D2 1.02638 0.00024 0.00000 -0.00090 -0.00105 1.02533 D3 -0.61520 0.00032 0.00000 0.00950 0.00953 -0.60567 D4 -0.05393 0.00009 0.00000 0.02285 0.02279 -0.03114 D5 -1.94874 0.00054 0.00000 0.00365 0.00348 -1.94526 D6 2.69286 0.00062 0.00000 0.01405 0.01406 2.70692 D7 -0.00799 -0.00033 0.00000 -0.00647 -0.00660 -0.01459 D8 -2.98908 0.00061 0.00000 0.01296 0.01285 -2.97623 D9 2.96957 -0.00065 0.00000 -0.01136 -0.01149 2.95809 D10 -0.01152 0.00029 0.00000 0.00806 0.00797 -0.00356 D11 -0.87662 -0.00058 0.00000 0.04044 0.04059 -0.83603 D12 -3.02076 -0.00038 0.00000 0.04960 0.04977 -2.97099 D13 1.25315 -0.00023 0.00000 0.04849 0.04845 1.30160 D14 -3.03078 -0.00020 0.00000 0.03363 0.03361 -2.99717 D15 1.10827 0.00000 0.00000 0.04278 0.04278 1.15105 D16 -0.90100 0.00016 0.00000 0.04167 0.04147 -0.85954 D17 -3.01540 0.00210 0.00000 0.04775 0.04785 -2.96755 D18 -0.03637 0.00112 0.00000 0.02814 0.02823 -0.00814 D19 -1.09417 0.00125 0.00000 0.03968 0.03951 -1.05465 D20 1.88487 0.00027 0.00000 0.02007 0.01989 1.90476 D21 0.59737 -0.00037 0.00000 -0.00258 -0.00269 0.59468 D22 -2.70678 -0.00136 0.00000 -0.02219 -0.02231 -2.72909 D23 3.09361 -0.00047 0.00000 0.00950 0.00935 3.10295 D24 -1.18072 -0.00043 0.00000 0.00729 0.00717 -1.17355 D25 0.95721 -0.00037 0.00000 0.01516 0.01497 0.97218 D26 -0.04111 0.00007 0.00000 -0.03535 -0.03568 -0.07679 D27 1.76667 -0.00061 0.00000 -0.06300 -0.06326 1.70342 D28 -1.82902 0.00075 0.00000 -0.03290 -0.03307 -1.86210 D29 0.40524 0.00034 0.00000 -0.01481 -0.01489 0.39035 D30 -0.02057 -0.00012 0.00000 -0.04740 -0.04737 -0.06795 D31 1.78722 -0.00080 0.00000 -0.07504 -0.07495 1.71226 D32 -1.80848 0.00056 0.00000 -0.04494 -0.04477 -1.85325 D33 0.42578 0.00015 0.00000 -0.02686 -0.02658 0.39920 D34 -1.83877 0.00009 0.00000 -0.01268 -0.01279 -1.85156 D35 -0.03098 -0.00058 0.00000 -0.04033 -0.04037 -0.07135 D36 2.65650 0.00078 0.00000 -0.01023 -0.01018 2.64632 D37 -1.39242 0.00036 0.00000 0.00786 0.00800 -1.38441 D38 1.78784 -0.00023 0.00000 -0.03554 -0.03574 1.75211 D39 -2.68755 -0.00090 0.00000 -0.06318 -0.06332 -2.75087 D40 -0.00007 0.00046 0.00000 -0.03308 -0.03313 -0.03320 D41 2.23420 0.00004 0.00000 -0.01500 -0.01495 2.21925 D42 -0.48612 -0.00029 0.00000 -0.03400 -0.03408 -0.52020 D43 1.32167 -0.00096 0.00000 -0.06164 -0.06165 1.26001 D44 -2.27403 0.00040 0.00000 -0.03154 -0.03147 -2.30550 D45 -0.03977 -0.00002 0.00000 -0.01346 -0.01328 -0.05305 Item Value Threshold Converged? Maximum Force 0.004675 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.139701 0.001800 NO RMS Displacement 0.028185 0.001200 NO Predicted change in Energy=-1.318558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083652 0.096171 0.160111 2 6 0 -0.076196 0.009551 1.530475 3 6 0 2.490160 -0.066367 0.347254 4 6 0 1.351496 0.050352 -0.428347 5 1 0 -0.777432 0.364663 -0.472461 6 1 0 1.441920 0.280652 -1.501501 7 1 0 3.480042 0.063305 -0.110867 8 1 0 -1.048133 0.235535 1.989679 9 6 0 2.311543 1.690001 1.491651 10 1 0 3.224019 1.416376 2.043664 11 1 0 2.475209 2.331377 0.612773 12 6 0 1.097126 1.706205 2.133322 13 1 0 1.020096 1.382168 3.180823 14 1 0 0.298525 2.379730 1.791933 15 1 0 0.589151 -0.619659 2.142896 16 1 0 2.486396 -0.649868 1.280763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382372 0.000000 3 C 2.419240 2.827005 0.000000 4 C 1.398503 2.424242 1.382655 0.000000 5 H 1.101681 2.151647 3.396303 2.152458 0.000000 6 H 2.154038 3.401624 2.153398 1.101306 2.447755 7 H 3.407342 3.917107 1.098434 2.152131 4.283416 8 H 2.155848 1.098453 3.912572 3.411651 2.480340 9 C 3.045783 2.920055 2.103896 2.701209 3.893074 10 H 3.892637 3.624078 2.369575 3.388687 4.842375 11 H 3.304632 3.569695 2.412447 2.747678 3.952894 12 C 2.740968 2.149127 2.876212 3.060833 3.479053 13 H 3.414003 2.410307 3.505489 3.861303 4.196773 14 H 2.814899 2.413820 3.588001 3.385911 3.216467 15 H 2.167805 1.101658 2.672882 2.764304 3.110712 16 H 2.754199 2.657831 1.100875 2.167801 3.841307 6 7 8 9 10 6 H 0.000000 7 H 2.476902 0.000000 8 H 4.288442 4.994630 0.000000 9 C 3.420741 2.565073 3.694716 0.000000 10 H 4.127220 2.557021 4.432672 1.101001 0.000000 11 H 3.121428 2.584086 4.324622 1.100262 1.856177 12 C 3.919569 3.662485 2.604926 1.373613 2.148421 13 H 4.828605 4.315780 2.647859 2.148464 2.480237 14 H 4.069421 4.371330 2.539717 2.148985 3.090297 15 H 3.849598 3.728692 1.853518 2.953859 3.331339 16 H 3.114127 1.852723 3.712060 2.355851 2.322815 11 12 13 14 15 11 H 0.000000 12 C 2.145232 0.000000 13 H 3.100521 1.099178 0.000000 14 H 2.476026 1.099066 1.856020 0.000000 15 H 3.821924 2.380709 2.295717 3.033805 0.000000 16 H 3.055185 2.864962 3.144746 3.771808 2.084161 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 1.314717 -0.590737 -0.297127 2 6 0 0.513819 -1.392790 0.494217 3 6 0 0.256440 1.422274 0.527831 4 6 0 1.195217 0.802492 -0.276098 5 1 0 1.946828 -1.050038 -1.073773 6 1 0 1.739235 1.388563 -1.033356 7 1 0 0.062390 2.497383 0.413625 8 1 0 0.484788 -2.478669 0.331054 9 6 0 -1.496840 0.580339 -0.274373 10 1 0 -2.093681 1.124050 0.474200 11 1 0 -1.362963 1.105331 -1.231993 12 6 0 -1.418133 -0.790272 -0.229164 13 1 0 -1.894055 -1.345354 0.591552 14 1 0 -1.253082 -1.366901 -1.150142 15 1 0 0.196801 -1.067638 1.497924 16 1 0 -0.017585 1.005436 1.509199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3893702 3.8357406 2.4483054 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 124.9667246947 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= 9.664077 Diff= 0.533D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.619889 Diff=-0.604D+01 RMSDP= 0.736D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.120347 Diff=-0.500D+00 RMSDP= 0.389D-02. It= 4 PL= 0.147D-02 DiagD=F ESCF= 3.024220 Diff=-0.961D-01 RMSDP= 0.720D-03. It= 5 PL= 0.646D-03 DiagD=F ESCF= 3.044723 Diff= 0.205D-01 RMSDP= 0.373D-03. It= 6 PL= 0.291D-03 DiagD=F ESCF= 3.043836 Diff=-0.888D-03 RMSDP= 0.374D-03. It= 7 PL= 0.704D-04 DiagD=F ESCF= 3.043230 Diff=-0.606D-03 RMSDP= 0.581D-04. It= 8 PL= 0.445D-04 DiagD=F ESCF= 3.043465 Diff= 0.236D-03 RMSDP= 0.430D-04. 3-point extrapolation. It= 9 PL= 0.299D-04 DiagD=F ESCF= 3.043456 Diff=-0.927D-05 RMSDP= 0.802D-04. It= 10 PL= 0.102D-03 DiagD=F ESCF= 3.043446 Diff=-0.958D-05 RMSDP= 0.553D-04. It= 11 PL= 0.388D-04 DiagD=F ESCF= 3.043464 Diff= 0.172D-04 RMSDP= 0.410D-04. It= 12 PL= 0.257D-04 DiagD=F ESCF= 3.043455 Diff=-0.838D-05 RMSDP= 0.839D-04. It= 13 PL= 0.452D-05 DiagD=F ESCF= 3.043433 Diff=-0.222D-04 RMSDP= 0.101D-04. It= 14 PL= 0.329D-05 DiagD=F ESCF= 3.043445 Diff= 0.121D-04 RMSDP= 0.762D-05. 3-point extrapolation. It= 15 PL= 0.230D-05 DiagD=F ESCF= 3.043445 Diff=-0.287D-06 RMSDP= 0.216D-04. It= 16 PL= 0.989D-05 DiagD=F ESCF= 3.043445 Diff=-0.104D-06 RMSDP= 0.864D-05. It= 17 PL= 0.259D-05 DiagD=F ESCF= 3.043445 Diff= 0.213D-06 RMSDP= 0.652D-05. It= 18 PL= 0.194D-05 DiagD=F ESCF= 3.043445 Diff=-0.210D-06 RMSDP= 0.197D-04. It= 19 PL= 0.479D-06 DiagD=F ESCF= 3.043444 Diff=-0.110D-05 RMSDP= 0.150D-06. It= 20 PL= 0.233D-06 DiagD=F ESCF= 3.043444 Diff= 0.823D-06 RMSDP= 0.108D-06. It= 21 PL= 0.140D-06 DiagD=F ESCF= 3.043444 Diff=-0.650D-10 RMSDP= 0.140D-06. It= 22 PL= 0.401D-07 DiagD=F ESCF= 3.043444 Diff=-0.741D-10 RMSDP= 0.211D-07. Energy= 0.111846714546 NIter= 23. Dipole moment= -0.211737 -0.006036 0.051293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001697681 0.000021135 0.003989549 2 6 0.000448038 -0.001584784 -0.003666918 3 6 -0.001312039 -0.002403372 -0.003315728 4 6 0.002002780 -0.000153059 0.001910806 5 1 -0.000014449 0.000453181 -0.000017895 6 1 -0.000025907 -0.000020700 -0.000077983 7 1 0.000422192 0.000294993 0.000000701 8 1 0.000140297 0.000108361 -0.000203599 9 6 0.007361410 0.003235229 -0.001565008 10 1 0.000147280 -0.000701773 -0.000210955 11 1 0.000305947 -0.000280655 -0.000387987 12 6 -0.006645829 0.000913482 0.003704279 13 1 -0.000210935 -0.000070360 0.000681430 14 1 -0.000869153 -0.000776223 -0.000625318 15 1 -0.000245330 0.001219512 -0.000173025 16 1 0.000193379 -0.000254968 -0.000042349 ------------------------------------------------------------------- Cartesian Forces: Max 0.007361410 RMS 0.002001779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008123886 RMS 0.000997974 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 --- -0.08222 -0.00947 0.00831 0.01098 0.01134 Eigenvalues --- 0.01212 0.01356 0.02043 0.02306 0.02513 Eigenvalues --- 0.02737 0.03079 0.03355 0.03622 0.04220 Eigenvalues --- 0.04586 0.05165 0.06313 0.06549 0.07252 Eigenvalues --- 0.07384 0.08328 0.10163 0.10393 0.10422 Eigenvalues --- 0.11498 0.16542 0.17938 0.29671 0.30110 Eigenvalues --- 0.31616 0.32913 0.35054 0.36438 0.36527 Eigenvalues --- 0.37278 0.39895 0.39957 0.40783 0.41306 Eigenvalues --- 0.41566 0.849451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09107 0.08367 0.00604 0.00218 0.57493 R6 R7 R8 R9 R10 1 -0.00127 -0.09648 -0.00973 0.46775 -0.00370 R11 R12 R13 R14 R15 1 0.00557 0.16325 -0.00060 0.00083 -0.09528 R16 R17 R18 R19 A1 1 0.12992 -0.00128 0.00022 0.13721 0.02928 A2 A3 A4 A5 A6 1 0.00379 -0.03600 0.02917 -0.00491 0.07289 A7 A8 A9 A10 A11 1 -0.01225 -0.02114 0.04327 0.03007 0.07323 A12 A13 A14 A15 A16 1 -0.00870 0.02330 -0.03422 0.00688 -0.05932 A17 A18 A19 A20 A21 1 -0.03923 -0.03749 -0.05670 -0.03906 -0.04044 A22 A23 A24 A25 A26 1 -0.03118 -0.01605 0.04471 -0.06399 0.02923 A27 A28 A29 A30 A31 1 -0.06204 0.00007 -0.00502 -0.07931 -0.04957 A32 A33 A34 A35 A36 1 0.04553 0.02108 0.03846 -0.01513 -0.08670 A37 D1 D2 D3 D4 1 -0.07964 -0.02885 -0.02185 0.20117 -0.00518 D5 D6 D7 D8 D9 1 0.00183 0.22485 0.00380 0.02879 -0.01590 D10 D11 D12 D13 D14 1 0.00909 0.04352 0.02913 0.04391 0.01807 D15 D16 D17 D18 D19 1 0.00368 0.01846 0.12279 0.09333 -0.02692 D20 D21 D22 D23 D24 1 -0.05638 -0.17291 -0.20237 0.00242 -0.01660 D25 D26 D27 D28 D29 1 -0.01283 -0.00401 -0.08467 0.05139 -0.00718 D30 D31 D32 D33 D34 1 -0.00012 -0.08078 0.05528 -0.00329 0.07358 D35 D36 D37 D38 D39 1 -0.00708 0.12898 0.07041 -0.06419 -0.14486 D40 D41 D42 D43 D44 1 -0.00880 -0.06737 -0.00115 -0.08181 0.05425 D45 1 -0.00433 RFO step: Lambda0=4.192448432D-05 Lambda=-9.48255488D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.012 Iteration 1 RMS(Cart)= 0.02607009 RMS(Int)= 0.00053493 Iteration 2 RMS(Cart)= 0.00053966 RMS(Int)= 0.00022052 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61230 -0.00346 0.00000 -0.00647 -0.00631 2.60599 R2 2.64279 0.00166 0.00000 -0.00023 -0.00009 2.64270 R3 2.08188 0.00013 0.00000 0.00052 0.00052 2.08239 R4 2.07577 -0.00019 0.00000 -0.00006 -0.00006 2.07571 R5 4.06126 0.00038 0.00000 0.01040 0.01038 4.07164 R6 2.08183 -0.00069 0.00000 0.00111 0.00151 2.08334 R7 2.61284 -0.00160 0.00000 -0.00639 -0.00640 2.60644 R8 2.07574 0.00045 0.00000 0.00114 0.00125 2.07699 R9 3.97579 0.00127 0.00000 -0.02539 -0.02569 3.95010 R10 2.08035 -0.00032 0.00000 0.00096 0.00114 2.08150 R11 2.08117 0.00007 0.00000 0.00025 0.00025 2.08141 R12 4.84728 0.00019 0.00000 -0.01438 -0.01425 4.83303 R13 2.08059 0.00019 0.00000 -0.00058 -0.00058 2.08001 R14 2.07919 0.00019 0.00000 -0.00132 -0.00132 2.07787 R15 2.59575 0.00812 0.00000 0.03492 0.03477 2.63052 R16 4.45191 0.00094 0.00000 -0.02280 -0.02287 4.42904 R17 2.07714 0.00068 0.00000 -0.00093 -0.00093 2.07621 R18 2.07693 0.00035 0.00000 -0.00142 -0.00142 2.07551 R19 4.49889 -0.00033 0.00000 -0.00157 -0.00176 4.49713 A1 2.11753 0.00060 0.00000 0.00474 0.00491 2.12243 A2 2.08759 -0.00032 0.00000 -0.00136 -0.00144 2.08614 A3 2.06572 -0.00025 0.00000 -0.00304 -0.00315 2.06257 A4 2.09883 -0.00005 0.00000 -0.00140 -0.00144 2.09739 A5 1.73703 0.00029 0.00000 0.00652 0.00626 1.74329 A6 2.11418 0.00048 0.00000 0.00223 0.00253 2.11671 A7 1.77562 -0.00048 0.00000 -0.00165 -0.00135 1.77427 A8 2.00369 -0.00028 0.00000 -0.00052 -0.00072 2.00296 A9 2.09235 0.00071 0.00000 0.00142 0.00139 2.09375 A10 1.73629 -0.00031 0.00000 -0.00325 -0.00370 1.73259 A11 2.11484 0.00018 0.00000 0.00088 0.00106 2.11590 A12 2.00348 -0.00048 0.00000 -0.00274 -0.00281 2.00068 A13 2.10985 0.00104 0.00000 0.00023 0.00021 2.11006 A14 2.06872 -0.00051 0.00000 -0.00111 -0.00113 2.06759 A15 2.09053 -0.00049 0.00000 0.00061 0.00061 2.09114 A16 1.56568 0.00007 0.00000 -0.00352 -0.00357 1.56211 A17 1.61032 0.00024 0.00000 0.01458 0.01480 1.62513 A18 1.91665 -0.00092 0.00000 -0.00233 -0.00263 1.91403 A19 1.34702 0.00002 0.00000 -0.01923 -0.01908 1.32794 A20 1.37237 0.00002 0.00000 0.03014 0.03048 1.40285 A21 2.34910 -0.00078 0.00000 -0.00076 -0.00174 2.34736 A22 0.76756 -0.00018 0.00000 0.00274 0.00278 0.77034 A23 2.00654 -0.00029 0.00000 0.00630 0.00622 2.01276 A24 2.09606 0.00055 0.00000 -0.00532 -0.00524 2.09082 A25 1.30418 -0.00009 0.00000 0.01116 0.01126 1.31544 A26 2.09184 0.00001 0.00000 -0.00414 -0.00414 2.08770 A27 2.09028 -0.00003 0.00000 0.02115 0.02091 2.11119 A28 1.69023 -0.00032 0.00000 -0.02261 -0.02269 1.66754 A29 1.92019 -0.00066 0.00000 -0.00766 -0.00835 1.91184 A30 1.56712 0.00022 0.00000 0.00865 0.00869 1.57582 A31 1.57076 -0.00003 0.00000 -0.00158 -0.00112 1.56964 A32 2.09863 0.00033 0.00000 -0.00678 -0.00672 2.09190 A33 2.09964 0.00004 0.00000 -0.00220 -0.00217 2.09746 A34 1.75076 -0.00022 0.00000 0.01600 0.01569 1.76645 A35 2.01059 -0.00018 0.00000 0.01027 0.01024 2.02083 A36 1.25897 0.00013 0.00000 -0.01406 -0.01363 1.24535 A37 2.03187 -0.00025 0.00000 -0.00819 -0.00827 2.02359 D1 2.93945 0.00024 0.00000 -0.00319 -0.00343 2.93602 D2 1.02533 0.00065 0.00000 -0.00507 -0.00547 1.01986 D3 -0.60567 0.00061 0.00000 -0.00242 -0.00253 -0.60820 D4 -0.03114 0.00004 0.00000 -0.00520 -0.00526 -0.03640 D5 -1.94526 0.00045 0.00000 -0.00708 -0.00731 -1.95257 D6 2.70692 0.00041 0.00000 -0.00442 -0.00436 2.70256 D7 -0.01459 0.00000 0.00000 -0.01097 -0.01101 -0.02560 D8 -2.97623 -0.00023 0.00000 -0.00930 -0.00915 -2.98538 D9 2.95809 0.00019 0.00000 -0.00885 -0.00905 2.94904 D10 -0.00356 -0.00004 0.00000 -0.00717 -0.00719 -0.01075 D11 -0.83603 0.00026 0.00000 0.05270 0.05261 -0.78342 D12 -2.97099 -0.00005 0.00000 0.05810 0.05811 -2.91288 D13 1.30160 0.00013 0.00000 0.04785 0.04788 1.34947 D14 -2.99717 0.00037 0.00000 0.05241 0.05235 -2.94482 D15 1.15105 0.00007 0.00000 0.05781 0.05785 1.20891 D16 -0.85954 0.00025 0.00000 0.04755 0.04762 -0.81192 D17 -2.96755 0.00033 0.00000 -0.01047 -0.01013 -2.97768 D18 -0.00814 0.00057 0.00000 -0.01234 -0.01219 -0.02033 D19 -1.05465 -0.00050 0.00000 -0.00628 -0.00600 -1.06065 D20 1.90476 -0.00026 0.00000 -0.00815 -0.00806 1.89670 D21 0.59468 -0.00068 0.00000 -0.00860 -0.00851 0.58617 D22 -2.72909 -0.00044 0.00000 -0.01047 -0.01057 -2.73967 D23 3.10295 -0.00047 0.00000 0.03992 0.03985 -3.14039 D24 -1.17355 -0.00075 0.00000 0.04627 0.04611 -1.12744 D25 0.97218 -0.00089 0.00000 0.04769 0.04758 1.01976 D26 -0.07679 -0.00007 0.00000 -0.05795 -0.05782 -0.13461 D27 1.70342 -0.00007 0.00000 -0.05558 -0.05579 1.64763 D28 -1.86210 0.00040 0.00000 -0.04966 -0.04972 -1.91182 D29 0.39035 -0.00011 0.00000 -0.04795 -0.04835 0.34200 D30 -0.06795 0.00022 0.00000 -0.08717 -0.08693 -0.15488 D31 1.71226 0.00022 0.00000 -0.08480 -0.08490 1.62737 D32 -1.85325 0.00069 0.00000 -0.07888 -0.07883 -1.93208 D33 0.39920 0.00018 0.00000 -0.07717 -0.07746 0.32174 D34 -1.85156 0.00020 0.00000 -0.04939 -0.04909 -1.90065 D35 -0.07135 0.00019 0.00000 -0.04702 -0.04706 -0.11841 D36 2.64632 0.00066 0.00000 -0.04110 -0.04099 2.60533 D37 -1.38441 0.00015 0.00000 -0.03939 -0.03962 -1.42403 D38 1.75211 -0.00040 0.00000 -0.04326 -0.04306 1.70904 D39 -2.75087 -0.00040 0.00000 -0.04089 -0.04103 -2.79190 D40 -0.03320 0.00007 0.00000 -0.03497 -0.03496 -0.06816 D41 2.21925 -0.00044 0.00000 -0.03325 -0.03359 2.18566 D42 -0.52020 -0.00010 0.00000 -0.04922 -0.04879 -0.56899 D43 1.26001 -0.00010 0.00000 -0.04685 -0.04676 1.21325 D44 -2.30550 0.00037 0.00000 -0.04093 -0.04070 -2.34620 D45 -0.05305 -0.00014 0.00000 -0.03922 -0.03933 -0.09238 Item Value Threshold Converged? Maximum Force 0.008124 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.113020 0.001800 NO RMS Displacement 0.026086 0.001200 NO Predicted change in Energy=-5.393695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089218 0.100165 0.155263 2 6 0 -0.088348 0.014408 1.520123 3 6 0 2.491144 -0.066900 0.359803 4 6 0 1.361254 0.045507 -0.423199 5 1 0 -0.763196 0.374024 -0.487151 6 1 0 1.459377 0.267655 -1.497529 7 1 0 3.486244 0.046249 -0.092956 8 1 0 -1.063965 0.251087 1.965861 9 6 0 2.310265 1.696748 1.467138 10 1 0 3.240917 1.446870 1.999088 11 1 0 2.432224 2.336345 0.581090 12 6 0 1.099527 1.696526 2.154020 13 1 0 1.059919 1.340195 3.192559 14 1 0 0.293182 2.378236 1.851741 15 1 0 0.561826 -0.621683 2.143078 16 1 0 2.477988 -0.635240 1.303240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379031 0.000000 3 C 2.416402 2.829618 0.000000 4 C 1.398456 2.424626 1.379268 0.000000 5 H 1.101956 2.147998 3.391531 2.150651 0.000000 6 H 2.153395 3.400854 2.150849 1.101437 2.443769 7 H 3.406509 3.921829 1.099098 2.150499 4.280253 8 H 2.151946 1.098421 3.913993 3.410507 2.474439 9 C 3.033667 2.930259 2.090302 2.683392 3.874920 10 H 3.891851 3.655866 2.353914 3.371116 4.833767 11 H 3.266727 3.553373 2.414131 2.720940 3.899045 12 C 2.750294 2.154622 2.874976 3.071876 3.492068 13 H 3.421272 2.423483 3.471719 3.852367 4.218709 14 H 2.847673 2.417275 3.610486 3.428958 3.256258 15 H 2.166986 1.102456 2.685168 2.769477 3.108894 16 H 2.750435 2.656155 1.101480 2.165896 3.837889 6 7 8 9 10 6 H 0.000000 7 H 2.475891 0.000000 8 H 4.285160 4.998509 0.000000 9 C 3.399348 2.557531 3.704603 0.000000 10 H 4.097653 2.529539 4.467998 1.100692 0.000000 11 H 3.089752 2.609566 4.299910 1.099563 1.858997 12 C 3.937636 3.669978 2.608715 1.392011 2.161455 13 H 4.827716 4.284386 2.683622 2.160457 2.488475 14 H 4.127005 4.406319 2.525794 2.163554 3.094882 15 H 3.853639 3.741417 1.853734 2.981452 3.387798 16 H 3.114016 1.852126 3.710805 2.343749 2.324101 11 12 13 14 15 11 H 0.000000 12 C 2.158601 0.000000 13 H 3.113729 1.098683 0.000000 14 H 2.488334 1.098313 1.860970 0.000000 15 H 3.832509 2.379777 2.280016 3.025981 0.000000 16 H 3.058417 2.839211 3.079414 3.762348 2.092173 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 1.315914 -0.578607 -0.301677 2 6 0 0.529169 -1.397161 0.481092 3 6 0 0.241911 1.417300 0.536099 4 6 0 1.187245 0.813472 -0.266469 5 1 0 1.949735 -1.022899 -1.086012 6 1 0 1.731239 1.410066 -1.015675 7 1 0 0.047377 2.494742 0.439703 8 1 0 0.509000 -2.480461 0.300582 9 6 0 -1.486169 0.583890 -0.293676 10 1 0 -2.094182 1.148566 0.429501 11 1 0 -1.330499 1.077332 -1.263893 12 6 0 -1.423578 -0.804191 -0.209964 13 1 0 -1.887921 -1.322369 0.640320 14 1 0 -1.283720 -1.406271 -1.117836 15 1 0 0.214239 -1.091628 1.492467 16 1 0 -0.042220 0.984706 1.508411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764689 3.8457625 2.4472131 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 124.9186047878 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= 8.819629 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 3.444507 Diff=-0.538D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.085856 Diff=-0.359D+00 RMSDP= 0.243D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.040656 Diff=-0.452D-01 RMSDP= 0.218D-03. It= 5 PL= 0.565D-03 DiagD=F ESCF= 3.052567 Diff= 0.119D-01 RMSDP= 0.964D-04. It= 6 PL= 0.252D-03 DiagD=F ESCF= 3.052502 Diff=-0.657D-04 RMSDP= 0.851D-04. It= 7 PL= 0.509D-04 DiagD=F ESCF= 3.052468 Diff=-0.341D-04 RMSDP= 0.136D-04. It= 8 PL= 0.265D-04 DiagD=F ESCF= 3.052481 Diff= 0.132D-04 RMSDP= 0.985D-05. 3-point extrapolation. It= 9 PL= 0.146D-04 DiagD=F ESCF= 3.052480 Diff=-0.488D-06 RMSDP= 0.161D-04. It= 10 PL= 0.462D-04 DiagD=F ESCF= 3.052480 Diff=-0.813D-06 RMSDP= 0.137D-04. It= 11 PL= 0.200D-04 DiagD=F ESCF= 3.052481 Diff= 0.138D-05 RMSDP= 0.101D-04. It= 12 PL= 0.115D-04 DiagD=F ESCF= 3.052480 Diff=-0.510D-06 RMSDP= 0.177D-04. It= 13 PL= 0.209D-05 DiagD=F ESCF= 3.052479 Diff=-0.104D-05 RMSDP= 0.325D-05. 4-point extrapolation. It= 14 PL= 0.154D-05 DiagD=F ESCF= 3.052480 Diff= 0.451D-06 RMSDP= 0.247D-05. It= 15 PL= 0.358D-05 DiagD=F ESCF= 3.052480 Diff=-0.148D-06 RMSDP= 0.105D-04. It= 16 PL= 0.133D-05 DiagD=F ESCF= 3.052479 Diff=-0.317D-06 RMSDP= 0.195D-05. It= 17 PL= 0.103D-05 DiagD=F ESCF= 3.052480 Diff= 0.419D-06 RMSDP= 0.146D-05. 3-point extrapolation. It= 18 PL= 0.755D-06 DiagD=F ESCF= 3.052480 Diff=-0.106D-07 RMSDP= 0.380D-05. It= 19 PL= 0.302D-05 DiagD=F ESCF= 3.052480 Diff=-0.463D-08 RMSDP= 0.169D-05. It= 20 PL= 0.871D-06 DiagD=F ESCF= 3.052480 Diff= 0.926D-08 RMSDP= 0.128D-05. It= 21 PL= 0.639D-06 DiagD=F ESCF= 3.052480 Diff=-0.806D-08 RMSDP= 0.371D-05. It= 22 PL= 0.113D-06 DiagD=F ESCF= 3.052480 Diff=-0.394D-07 RMSDP= 0.657D-07. Energy= 0.112178760747 NIter= 23. Dipole moment= -0.217323 0.000087 0.049575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600325 0.000376258 -0.001719114 2 6 0.001910177 0.000184172 0.002517232 3 6 0.003393586 -0.001064359 0.001592988 4 6 -0.003870553 0.000274655 -0.000940809 5 1 -0.000125615 0.000379525 -0.000133942 6 1 -0.000054418 -0.000195680 -0.000185852 7 1 0.000188324 0.000354314 0.000019178 8 1 0.000033152 -0.000003222 0.000036956 9 6 -0.008478773 0.001566688 0.006565285 10 1 -0.000223838 -0.000196902 0.000091305 11 1 0.000115243 0.000359229 0.000317447 12 6 0.008378970 -0.001908751 -0.006841162 13 1 0.000042200 0.000820475 0.000381195 14 1 -0.000373866 -0.001035884 -0.000626267 15 1 -0.000550607 0.001190378 -0.000621435 16 1 0.000216342 -0.001100896 -0.000453004 ------------------------------------------------------------------- Cartesian Forces: Max 0.008478773 RMS 0.002455680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009897330 RMS 0.001160968 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.08246 -0.00636 0.00820 0.01101 0.01122 Eigenvalues --- 0.01217 0.01374 0.02046 0.02293 0.02521 Eigenvalues --- 0.02738 0.03070 0.03353 0.03610 0.04234 Eigenvalues --- 0.04590 0.05165 0.06322 0.06596 0.07254 Eigenvalues --- 0.07385 0.08347 0.10158 0.10398 0.10421 Eigenvalues --- 0.11450 0.16542 0.17918 0.29922 0.30687 Eigenvalues --- 0.31711 0.33154 0.35054 0.36439 0.36532 Eigenvalues --- 0.37341 0.39895 0.39964 0.40782 0.41316 Eigenvalues --- 0.41903 0.849381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09274 0.08398 0.00596 0.00210 0.57787 R6 R7 R8 R9 R10 1 -0.00043 -0.09514 -0.00993 0.46835 -0.00389 R11 R12 R13 R14 R15 1 0.00552 0.16263 -0.00069 0.00095 -0.09480 R16 R17 R18 R19 A1 1 0.13391 -0.00137 0.00034 0.14653 0.02707 A2 A3 A4 A5 A6 1 0.00489 -0.03481 0.03081 -0.00917 0.07240 A7 A8 A9 A10 A11 1 -0.01259 -0.02232 0.04346 0.03218 0.07227 A12 A13 A14 A15 A16 1 -0.00902 0.02462 -0.03473 0.00635 -0.05577 A17 A18 A19 A20 A21 1 -0.04329 -0.03717 -0.05069 -0.04631 -0.03929 A22 A23 A24 A25 A26 1 -0.03179 -0.01579 0.04416 -0.06501 0.03064 A27 A28 A29 A30 A31 1 -0.06608 0.00502 -0.00489 -0.08052 -0.04653 A32 A33 A34 A35 A36 1 0.04754 0.01925 0.03290 -0.01650 -0.07963 A37 D1 D2 D3 D4 1 -0.07712 -0.02892 -0.01945 0.20160 -0.00565 D5 D6 D7 D8 D9 1 0.00382 0.22487 0.00693 0.02995 -0.01242 D10 D11 D12 D13 D14 1 0.01060 0.03022 0.01369 0.03052 0.00471 D15 D16 D17 D18 D19 1 -0.01182 0.00502 0.12124 0.09372 -0.02836 D20 D21 D22 D23 D24 1 -0.05588 -0.17103 -0.19855 -0.00654 -0.02618 D25 D26 D27 D28 D29 1 -0.02342 0.01427 -0.06663 0.06656 0.00512 D30 D31 D32 D33 D34 1 0.02520 -0.05569 0.07750 0.01606 0.08707 D35 D36 D37 D38 D39 1 0.00617 0.13936 0.07792 -0.04998 -0.13088 D40 D41 D42 D43 D44 1 0.00232 -0.05913 0.01319 -0.06770 0.06549 D45 1 0.00405 RFO step: Lambda0=8.125767465D-08 Lambda=-6.40397928D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.025 Iteration 1 RMS(Cart)= 0.02656377 RMS(Int)= 0.00051834 Iteration 2 RMS(Cart)= 0.00056504 RMS(Int)= 0.00021409 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60599 0.00078 0.00000 0.00589 0.00601 2.61200 R2 2.64270 -0.00109 0.00000 -0.00033 -0.00008 2.64262 R3 2.08239 0.00027 0.00000 -0.00016 -0.00016 2.08223 R4 2.07571 -0.00002 0.00000 0.00011 0.00011 2.07582 R5 4.07164 -0.00111 0.00000 -0.00823 -0.00835 4.06329 R6 2.08334 -0.00071 0.00000 -0.00003 0.00016 2.08350 R7 2.60644 0.00374 0.00000 0.00525 0.00538 2.61182 R8 2.07699 -0.00010 0.00000 -0.00037 -0.00020 2.07679 R9 3.95010 0.00040 0.00000 0.01464 0.01435 3.96444 R10 2.08150 -0.00006 0.00000 0.00026 0.00041 2.08190 R11 2.08141 0.00014 0.00000 -0.00014 -0.00014 2.08128 R12 4.83303 0.00049 0.00000 0.01490 0.01498 4.84801 R13 2.08001 -0.00010 0.00000 0.00078 0.00078 2.08079 R14 2.07787 -0.00003 0.00000 0.00048 0.00048 2.07836 R15 2.63052 -0.00990 0.00000 -0.03122 -0.03145 2.59907 R16 4.42904 0.00094 0.00000 0.01668 0.01654 4.44558 R17 2.07621 0.00009 0.00000 0.00148 0.00148 2.07769 R18 2.07551 -0.00020 0.00000 0.00131 0.00131 2.07682 R19 4.49713 -0.00082 0.00000 -0.01911 -0.01908 4.47805 A1 2.12243 -0.00115 0.00000 -0.00103 -0.00109 2.12135 A2 2.08614 0.00059 0.00000 0.00000 0.00000 2.08615 A3 2.06257 0.00049 0.00000 0.00078 0.00082 2.06339 A4 2.09739 -0.00046 0.00000 -0.00145 -0.00137 2.09602 A5 1.74329 -0.00044 0.00000 0.01001 0.00958 1.75288 A6 2.11671 -0.00011 0.00000 -0.00201 -0.00182 2.11489 A7 1.77427 0.00032 0.00000 0.00187 0.00206 1.77633 A8 2.00296 0.00056 0.00000 0.00104 0.00082 2.00378 A9 2.09375 0.00025 0.00000 0.00131 0.00152 2.09527 A10 1.73259 -0.00083 0.00000 -0.00961 -0.00992 1.72267 A11 2.11590 0.00002 0.00000 0.00261 0.00260 2.11850 A12 2.00068 -0.00010 0.00000 -0.00104 -0.00122 1.99946 A13 2.11006 -0.00033 0.00000 -0.00159 -0.00166 2.10840 A14 2.06759 0.00003 0.00000 0.00138 0.00137 2.06896 A15 2.09114 0.00025 0.00000 -0.00032 -0.00025 2.09089 A16 1.56211 -0.00006 0.00000 -0.01101 -0.01100 1.55111 A17 1.62513 0.00001 0.00000 0.00896 0.00921 1.63433 A18 1.91403 0.00028 0.00000 -0.00450 -0.00488 1.90915 A19 1.32794 0.00003 0.00000 -0.02688 -0.02668 1.30126 A20 1.40285 0.00004 0.00000 0.02414 0.02446 1.42731 A21 2.34736 0.00019 0.00000 -0.00703 -0.00803 2.33933 A22 0.77034 -0.00017 0.00000 -0.00302 -0.00300 0.76734 A23 2.01276 0.00013 0.00000 -0.00678 -0.00686 2.00590 A24 2.09082 -0.00021 0.00000 0.00533 0.00539 2.09620 A25 1.31544 -0.00006 0.00000 0.01072 0.01090 1.32634 A26 2.08770 -0.00002 0.00000 0.00381 0.00388 2.09158 A27 2.11119 -0.00012 0.00000 0.00940 0.00925 2.12044 A28 1.66754 0.00030 0.00000 -0.02191 -0.02198 1.64556 A29 1.91184 0.00187 0.00000 0.00635 0.00554 1.91738 A30 1.57582 -0.00049 0.00000 0.00265 0.00279 1.57860 A31 1.56964 -0.00113 0.00000 -0.01119 -0.01064 1.55900 A32 2.09190 -0.00070 0.00000 0.00201 0.00218 2.09408 A33 2.09746 0.00045 0.00000 0.00526 0.00519 2.10265 A34 1.76645 0.00109 0.00000 0.02688 0.02653 1.79298 A35 2.02083 0.00011 0.00000 -0.00713 -0.00716 2.01367 A36 1.24535 -0.00012 0.00000 -0.01496 -0.01467 1.23068 A37 2.02359 -0.00103 0.00000 -0.01787 -0.01801 2.00558 D1 2.93602 -0.00045 0.00000 0.00026 0.00011 2.93613 D2 1.01986 -0.00036 0.00000 -0.00826 -0.00841 1.01145 D3 -0.60820 -0.00036 0.00000 -0.00658 -0.00653 -0.61473 D4 -0.03640 0.00000 0.00000 0.00187 0.00186 -0.03455 D5 -1.95257 0.00009 0.00000 -0.00665 -0.00666 -1.95923 D6 2.70256 0.00010 0.00000 -0.00497 -0.00479 2.69777 D7 -0.02560 0.00003 0.00000 -0.00924 -0.00906 -0.03466 D8 -2.98538 0.00036 0.00000 -0.00596 -0.00570 -2.99107 D9 2.94904 -0.00040 0.00000 -0.01090 -0.01086 2.93818 D10 -0.01075 -0.00007 0.00000 -0.00762 -0.00749 -0.01824 D11 -0.78342 -0.00128 0.00000 0.05343 0.05362 -0.72980 D12 -2.91288 -0.00074 0.00000 0.04868 0.04878 -2.86411 D13 1.34947 -0.00085 0.00000 0.05586 0.05599 1.40546 D14 -2.94482 -0.00073 0.00000 0.05069 0.05082 -2.89400 D15 1.20891 -0.00019 0.00000 0.04594 0.04598 1.25488 D16 -0.81192 -0.00030 0.00000 0.05312 0.05319 -0.75874 D17 -2.97768 0.00084 0.00000 0.00942 0.00965 -2.96803 D18 -0.02033 0.00048 0.00000 0.00626 0.00641 -0.01392 D19 -1.06065 0.00052 0.00000 0.00480 0.00509 -1.05556 D20 1.89670 0.00016 0.00000 0.00165 0.00185 1.89855 D21 0.58617 0.00040 0.00000 0.00172 0.00182 0.58799 D22 -2.73967 0.00004 0.00000 -0.00144 -0.00142 -2.74109 D23 -3.14039 -0.00014 0.00000 0.05011 0.05011 -3.09028 D24 -1.12744 -0.00002 0.00000 0.04285 0.04271 -1.08473 D25 1.01976 0.00005 0.00000 0.04986 0.04977 1.06953 D26 -0.13461 0.00003 0.00000 -0.06118 -0.06117 -0.19578 D27 1.64763 0.00032 0.00000 -0.05267 -0.05291 1.59472 D28 -1.91182 -0.00002 0.00000 -0.05394 -0.05403 -1.96585 D29 0.34200 -0.00010 0.00000 -0.05005 -0.05038 0.29162 D30 -0.15488 0.00000 0.00000 -0.08930 -0.08900 -0.24387 D31 1.62737 0.00028 0.00000 -0.08080 -0.08074 1.54663 D32 -1.93208 -0.00005 0.00000 -0.08207 -0.08186 -2.01394 D33 0.32174 -0.00014 0.00000 -0.07818 -0.07821 0.24353 D34 -1.90065 0.00002 0.00000 -0.04705 -0.04680 -1.94745 D35 -0.11841 0.00031 0.00000 -0.03854 -0.03854 -0.15694 D36 2.60533 -0.00003 0.00000 -0.03981 -0.03966 2.56567 D37 -1.42403 -0.00011 0.00000 -0.03592 -0.03601 -1.46005 D38 1.70904 0.00022 0.00000 -0.05091 -0.05082 1.65822 D39 -2.79190 0.00051 0.00000 -0.04240 -0.04256 -2.83446 D40 -0.06816 0.00017 0.00000 -0.04367 -0.04368 -0.11184 D41 2.18566 0.00009 0.00000 -0.03978 -0.04004 2.14562 D42 -0.56899 0.00014 0.00000 -0.04730 -0.04706 -0.61605 D43 1.21325 0.00042 0.00000 -0.03879 -0.03880 1.17445 D44 -2.34620 0.00009 0.00000 -0.04006 -0.03992 -2.38612 D45 -0.09238 0.00000 0.00000 -0.03617 -0.03627 -0.12865 Item Value Threshold Converged? Maximum Force 0.009897 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.110544 0.001800 NO RMS Displacement 0.026593 0.001200 NO Predicted change in Energy=-4.469181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093001 0.106300 0.145125 2 6 0 -0.094430 0.028372 1.512350 3 6 0 2.493126 -0.075856 0.372041 4 6 0 1.368510 0.034984 -0.423694 5 1 0 -0.751841 0.388226 -0.503623 6 1 0 1.477608 0.245571 -1.499219 7 1 0 3.493228 0.032911 -0.070390 8 1 0 -1.070766 0.277920 1.949554 9 6 0 2.292217 1.709097 1.455893 10 1 0 3.245784 1.485448 1.959011 11 1 0 2.377545 2.343735 0.561714 12 6 0 1.114636 1.681951 2.165963 13 1 0 1.102402 1.295263 3.195112 14 1 0 0.293708 2.366417 1.910238 15 1 0 0.541964 -0.617343 2.139763 16 1 0 2.470885 -0.632805 1.322327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382212 0.000000 3 C 2.417699 2.829596 0.000000 4 C 1.398415 2.426624 1.382114 0.000000 5 H 1.101869 2.150775 3.392929 2.151060 0.000000 6 H 2.154158 3.404119 2.153184 1.101364 2.445814 7 H 3.407841 3.921273 1.098991 2.153893 4.281887 8 H 2.154013 1.098478 3.913443 3.411949 2.476279 9 C 3.020533 2.919607 2.097893 2.681181 3.853660 10 H 3.890022 3.671458 2.350029 3.362333 4.821770 11 H 3.224717 3.517851 2.429764 2.705459 3.840835 12 C 2.758659 2.150203 2.865009 3.079492 3.504875 13 H 3.425631 2.422624 3.432756 3.841207 4.235750 14 H 2.874724 2.403210 3.628799 3.469584 3.291373 15 H 2.168827 1.102539 2.687952 2.771285 3.110079 16 H 2.754345 2.655957 1.101695 2.170199 3.842208 6 7 8 9 10 6 H 0.000000 7 H 2.479819 0.000000 8 H 4.288274 4.997024 0.000000 9 C 3.396790 2.565457 3.688038 0.000000 10 H 4.077143 2.507900 4.482278 1.101107 0.000000 11 H 3.075650 2.642766 4.252592 1.099819 1.855515 12 C 3.953289 3.657637 2.606553 1.375367 2.150171 13 H 4.824870 4.239468 2.703528 2.147510 2.481572 14 H 4.186168 4.427761 2.495026 2.152333 3.081109 15 H 3.855158 3.744005 1.854339 2.990549 3.430020 16 H 3.117574 1.851493 3.710273 2.352502 2.343678 11 12 13 14 15 11 H 0.000000 12 C 2.146279 0.000000 13 H 3.108065 1.099466 0.000000 14 H 2.482218 1.099005 1.858025 0.000000 15 H 3.824602 2.369681 2.255197 3.002854 0.000000 16 H 3.073603 2.812335 3.016209 3.752475 2.095037 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 -1.291219 0.630004 -0.306461 2 6 0 -0.465273 1.420529 0.470323 3 6 0 -0.298850 -1.403154 0.546029 4 6 0 -1.225882 -0.766008 -0.257025 5 1 0 -1.902867 1.095397 -1.096025 6 1 0 -1.800490 -1.346228 -0.996060 7 1 0 -0.145619 -2.487667 0.455842 8 1 0 -0.396210 2.499918 0.278481 9 6 0 1.451401 -0.635498 -0.319119 10 1 0 2.040236 -1.261234 0.369477 11 1 0 1.249304 -1.089583 -1.300223 12 6 0 1.462950 0.733556 -0.188005 13 1 0 1.937161 1.197558 0.688722 14 1 0 1.376188 1.378980 -1.073280 15 1 0 -0.170362 1.111525 1.486756 16 1 0 0.013904 -0.975242 1.511849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3899022 3.8429995 2.4515313 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 125.0040661502 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= 101.111275 Diff= 0.968D+02 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 20.168432 Diff=-0.809D+02 RMSDP= 0.458D-01. It= 3 PL= 0.275D-01 DiagD=F ESCF= 6.087222 Diff=-0.141D+02 RMSDP= 0.430D-01. It= 4 PL= 0.663D-02 DiagD=F ESCF= -1.062375 Diff=-0.715D+01 RMSDP= 0.738D-02. It= 5 PL= 0.496D-02 DiagD=F ESCF= 3.139791 Diff= 0.420D+01 RMSDP= 0.347D-02. It= 6 PL= 0.178D-02 DiagD=F ESCF= 3.071881 Diff=-0.679D-01 RMSDP= 0.180D-02. It= 7 PL= 0.567D-03 DiagD=F ESCF= 3.057582 Diff=-0.143D-01 RMSDP= 0.579D-03. It= 8 PL= 0.188D-03 DiagD=F ESCF= 3.059904 Diff= 0.232D-02 RMSDP= 0.389D-03. It= 9 PL= 0.128D-03 DiagD=F ESCF= 3.059199 Diff=-0.704D-03 RMSDP= 0.699D-03. It= 10 PL= 0.814D-04 DiagD=F ESCF= 3.057658 Diff=-0.154D-02 RMSDP= 0.135D-03. It= 11 PL= 0.338D-04 DiagD=F ESCF= 3.058410 Diff= 0.752D-03 RMSDP= 0.726D-04. It= 12 PL= 0.212D-04 DiagD=F ESCF= 3.058384 Diff=-0.254D-04 RMSDP= 0.115D-03. It= 13 PL= 0.169D-04 DiagD=F ESCF= 3.058340 Diff=-0.443D-04 RMSDP= 0.274D-04. 4-point extrapolation. It= 14 PL= 0.646D-05 DiagD=F ESCF= 3.058357 Diff= 0.174D-04 RMSDP= 0.166D-04. It= 15 PL= 0.780D-05 DiagD=F ESCF= 3.058358 Diff= 0.309D-06 RMSDP= 0.650D-04. It= 16 PL= 0.384D-05 DiagD=F ESCF= 3.058344 Diff=-0.140D-04 RMSDP= 0.394D-05. It= 17 PL= 0.664D-05 DiagD=F ESCF= 3.058355 Diff= 0.111D-04 RMSDP= 0.633D-05. It= 18 PL= 0.239D-05 DiagD=F ESCF= 3.058355 Diff=-0.175D-06 RMSDP= 0.772D-05. It= 19 PL= 0.112D-05 DiagD=F ESCF= 3.058355 Diff=-0.207D-06 RMSDP= 0.258D-05. It= 20 PL= 0.718D-06 DiagD=F ESCF= 3.058355 Diff= 0.455D-07 RMSDP= 0.165D-05. 3-point extrapolation. It= 21 PL= 0.472D-06 DiagD=F ESCF= 3.058355 Diff=-0.128D-07 RMSDP= 0.352D-05. It= 22 PL= 0.193D-05 DiagD=F ESCF= 3.058355 Diff=-0.108D-07 RMSDP= 0.180D-05. It= 23 PL= 0.810D-06 DiagD=F ESCF= 3.058355 Diff= 0.206D-07 RMSDP= 0.158D-05. It= 24 PL= 0.452D-06 DiagD=F ESCF= 3.058355 Diff=-0.114D-07 RMSDP= 0.345D-05. It= 25 PL= 0.348D-06 DiagD=F ESCF= 3.058355 Diff=-0.353D-07 RMSDP= 0.431D-06. It= 26 PL= 0.159D-06 DiagD=F ESCF= 3.058355 Diff= 0.218D-07 RMSDP= 0.180D-06. It= 27 PL= 0.594D-07 DiagD=F ESCF= 3.058355 Diff=-0.163D-09 RMSDP= 0.198D-06. It= 28 PL= 0.412D-07 DiagD=F ESCF= 3.058355 Diff=-0.142D-09 RMSDP= 0.748D-07. Energy= 0.112394663375 NIter= 29. Dipole moment= 0.217567 -0.012383 0.048359 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001666029 0.000118546 0.003006706 2 6 0.001274403 -0.001675876 -0.002534881 3 6 0.000030666 -0.001961425 -0.001750386 4 6 0.000493458 0.000092302 0.001716191 5 1 -0.000071947 0.000305540 -0.000021629 6 1 -0.000015851 -0.000124936 -0.000050829 7 1 -0.000036310 0.000309115 -0.000198383 8 1 0.000181508 0.000044874 -0.000004220 9 6 0.006790984 0.003017265 -0.000939018 10 1 0.000190888 -0.000994091 -0.000140264 11 1 0.000371926 0.000390563 -0.000202070 12 6 -0.005877106 -0.000011503 0.002649991 13 1 -0.000078291 0.001025768 0.000856098 14 1 -0.000942737 -0.001232117 -0.000975672 15 1 -0.000594075 0.001182910 -0.000758486 16 1 -0.000051486 -0.000486936 -0.000653147 ------------------------------------------------------------------- Cartesian Forces: Max 0.006790984 RMS 0.001709485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006825577 RMS 0.000858267 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.08239 -0.00442 0.00844 0.01108 0.01130 Eigenvalues --- 0.01219 0.01373 0.02044 0.02298 0.02519 Eigenvalues --- 0.02737 0.03072 0.03353 0.03613 0.04235 Eigenvalues --- 0.04578 0.05171 0.06319 0.06655 0.07244 Eigenvalues --- 0.07391 0.08341 0.10139 0.10393 0.10409 Eigenvalues --- 0.11393 0.16539 0.17886 0.29911 0.30919 Eigenvalues --- 0.31785 0.33464 0.35050 0.36441 0.36535 Eigenvalues --- 0.37386 0.39895 0.39967 0.40781 0.41318 Eigenvalues --- 0.42201 0.848651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09359 0.08438 0.00595 0.00207 0.57728 R6 R7 R8 R9 R10 1 0.00044 -0.09310 -0.00988 0.46832 -0.00437 R11 R12 R13 R14 R15 1 0.00552 0.16380 -0.00062 0.00097 -0.09669 R16 R17 R18 R19 A1 1 0.13529 -0.00127 0.00040 0.14395 0.02589 A2 A3 A4 A5 A6 1 0.00541 -0.03416 0.03203 -0.00834 0.07227 A7 A8 A9 A10 A11 1 -0.01299 -0.02217 0.04366 0.03095 0.07182 A12 A13 A14 A15 A16 1 -0.01078 0.02603 -0.03544 0.00555 -0.05577 A17 A18 A19 A20 A21 1 -0.04238 -0.03799 -0.05455 -0.04193 -0.04010 A22 A23 A24 A25 A26 1 -0.03233 -0.01671 0.04319 -0.06262 0.03174 A27 A28 A29 A30 A31 1 -0.06335 0.00061 -0.00517 -0.08106 -0.04605 A32 A33 A34 A35 A36 1 0.04881 0.01876 0.03644 -0.01743 -0.08174 A37 D1 D2 D3 D4 1 -0.07960 -0.02834 -0.01983 0.20086 -0.00524 D5 D6 D7 D8 D9 1 0.00327 0.22396 0.00562 0.02885 -0.01354 D10 D11 D12 D13 D14 1 0.00970 0.04066 0.02374 0.04056 0.01379 D15 D16 D17 D18 D19 1 -0.00313 0.01369 0.12199 0.09419 -0.02790 D20 D21 D22 D23 D24 1 -0.05570 -0.17138 -0.19918 0.00261 -0.01787 D25 D26 D27 D28 D29 1 -0.01419 0.00687 -0.07420 0.05917 -0.00287 D30 D31 D32 D33 D34 1 0.01269 -0.06837 0.06499 0.00295 0.08114 D35 D36 D37 D38 D39 1 0.00007 0.13343 0.07139 -0.05662 -0.13768 D40 D41 D42 D43 D44 1 -0.00432 -0.06636 0.00622 -0.07485 0.05851 D45 1 -0.00353 RFO step: Lambda0=1.413258276D-05 Lambda=-4.55258805D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.053 Iteration 1 RMS(Cart)= 0.02670585 RMS(Int)= 0.00054449 Iteration 2 RMS(Cart)= 0.00057663 RMS(Int)= 0.00024293 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00024293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61200 -0.00300 0.00000 0.00360 0.00376 2.61576 R2 2.64262 0.00105 0.00000 -0.00066 -0.00044 2.64218 R3 2.08223 0.00015 0.00000 -0.00032 -0.00032 2.08191 R4 2.07582 -0.00015 0.00000 0.00008 0.00008 2.07590 R5 4.06329 0.00021 0.00000 -0.01587 -0.01593 4.04736 R6 2.08350 -0.00113 0.00000 -0.00082 -0.00045 2.08304 R7 2.61182 -0.00043 0.00000 0.00282 0.00289 2.61470 R8 2.07679 0.00030 0.00000 -0.00102 -0.00085 2.07594 R9 3.96444 0.00092 0.00000 0.01759 0.01726 3.98170 R10 2.08190 -0.00076 0.00000 -0.00090 -0.00072 2.08118 R11 2.08128 0.00002 0.00000 -0.00001 -0.00001 2.08127 R12 4.84801 0.00004 0.00000 0.00913 0.00924 4.85725 R13 2.08079 0.00030 0.00000 0.00024 0.00024 2.08103 R14 2.07836 0.00042 0.00000 0.00059 0.00059 2.07894 R15 2.59907 0.00683 0.00000 -0.02339 -0.02362 2.57545 R16 4.44558 0.00114 0.00000 0.00952 0.00945 4.45503 R17 2.07769 0.00044 0.00000 0.00124 0.00124 2.07893 R18 2.07682 0.00016 0.00000 0.00124 0.00124 2.07806 R19 4.47805 -0.00027 0.00000 -0.00771 -0.00787 4.47018 A1 2.12135 0.00025 0.00000 -0.00303 -0.00295 2.11840 A2 2.08615 -0.00017 0.00000 0.00099 0.00096 2.08711 A3 2.06339 -0.00006 0.00000 0.00181 0.00175 2.06513 A4 2.09602 -0.00012 0.00000 0.00053 0.00056 2.09659 A5 1.75288 0.00028 0.00000 -0.00437 -0.00469 1.74818 A6 2.11489 0.00019 0.00000 -0.00113 -0.00081 2.11408 A7 1.77633 -0.00043 0.00000 0.00191 0.00220 1.77853 A8 2.00378 -0.00001 0.00000 0.00029 0.00000 2.00379 A9 2.09527 0.00056 0.00000 -0.00077 -0.00061 2.09466 A10 1.72267 -0.00041 0.00000 0.00553 0.00505 1.72772 A11 2.11850 -0.00011 0.00000 -0.00056 -0.00047 2.11803 A12 1.99946 -0.00022 0.00000 0.00169 0.00153 2.00099 A13 2.10840 0.00103 0.00000 0.00019 0.00015 2.10855 A14 2.06896 -0.00048 0.00000 0.00014 0.00014 2.06910 A15 2.09089 -0.00050 0.00000 -0.00019 -0.00017 2.09072 A16 1.55111 0.00006 0.00000 0.00623 0.00617 1.55728 A17 1.63433 0.00044 0.00000 -0.01935 -0.01908 1.61525 A18 1.90915 -0.00102 0.00000 0.00842 0.00804 1.91718 A19 1.30126 0.00009 0.00000 0.02214 0.02226 1.32351 A20 1.42731 0.00015 0.00000 -0.03595 -0.03553 1.39177 A21 2.33933 -0.00086 0.00000 0.01003 0.00893 2.34826 A22 0.76734 -0.00023 0.00000 -0.00155 -0.00153 0.76582 A23 2.00590 -0.00024 0.00000 -0.00415 -0.00422 2.00168 A24 2.09620 0.00055 0.00000 0.00185 0.00187 2.09807 A25 1.32634 -0.00002 0.00000 -0.01271 -0.01255 1.31379 A26 2.09158 -0.00007 0.00000 0.00378 0.00388 2.09546 A27 2.12044 0.00009 0.00000 -0.02248 -0.02278 2.09767 A28 1.64556 -0.00039 0.00000 0.02807 0.02794 1.67349 A29 1.91738 -0.00032 0.00000 0.00529 0.00452 1.92189 A30 1.57860 0.00021 0.00000 -0.01116 -0.01108 1.56752 A31 1.55900 -0.00020 0.00000 0.00779 0.00832 1.56732 A32 2.09408 0.00014 0.00000 0.00347 0.00361 2.09769 A33 2.10265 0.00017 0.00000 0.00050 0.00045 2.10310 A34 1.79298 -0.00018 0.00000 -0.01995 -0.02035 1.77263 A35 2.01367 -0.00019 0.00000 -0.00529 -0.00531 2.00836 A36 1.23068 0.00041 0.00000 0.00758 0.00805 1.23873 A37 2.00558 -0.00044 0.00000 0.01793 0.01794 2.02352 D1 2.93613 0.00016 0.00000 0.00772 0.00751 2.94364 D2 1.01145 0.00055 0.00000 0.00816 0.00780 1.01925 D3 -0.61473 0.00032 0.00000 0.00690 0.00682 -0.60791 D4 -0.03455 -0.00001 0.00000 0.00906 0.00900 -0.02555 D5 -1.95923 0.00038 0.00000 0.00950 0.00929 -1.94994 D6 2.69777 0.00015 0.00000 0.00823 0.00831 2.70608 D7 -0.03466 -0.00001 0.00000 0.01021 0.01019 -0.02447 D8 -2.99107 -0.00027 0.00000 0.00933 0.00948 -2.98159 D9 2.93818 0.00015 0.00000 0.00882 0.00865 2.94683 D10 -0.01824 -0.00012 0.00000 0.00795 0.00794 -0.01030 D11 -0.72980 -0.00017 0.00000 -0.05459 -0.05454 -0.78435 D12 -2.86411 -0.00033 0.00000 -0.05481 -0.05474 -2.91885 D13 1.40546 -0.00014 0.00000 -0.04965 -0.04950 1.35596 D14 -2.89400 0.00002 0.00000 -0.05422 -0.05419 -2.94819 D15 1.25488 -0.00015 0.00000 -0.05443 -0.05438 1.20050 D16 -0.75874 0.00005 0.00000 -0.04927 -0.04914 -0.80788 D17 -2.96803 0.00017 0.00000 0.00905 0.00936 -2.95867 D18 -0.01392 0.00044 0.00000 0.00997 0.01011 -0.00381 D19 -1.05556 -0.00061 0.00000 0.00791 0.00819 -1.04737 D20 1.89855 -0.00033 0.00000 0.00883 0.00894 1.90749 D21 0.58799 -0.00045 0.00000 0.00765 0.00773 0.59571 D22 -2.74109 -0.00018 0.00000 0.00858 0.00848 -2.73261 D23 -3.09028 -0.00057 0.00000 -0.04544 -0.04547 -3.13575 D24 -1.08473 -0.00080 0.00000 -0.04938 -0.04950 -1.13423 D25 1.06953 -0.00099 0.00000 -0.05157 -0.05163 1.01790 D26 -0.19578 0.00005 0.00000 0.06120 0.06129 -0.13450 D27 1.59472 0.00016 0.00000 0.05245 0.05218 1.64690 D28 -1.96585 0.00043 0.00000 0.04759 0.04751 -1.91834 D29 0.29162 -0.00023 0.00000 0.05412 0.05364 0.34526 D30 -0.24387 0.00050 0.00000 0.09081 0.09120 -0.15267 D31 1.54663 0.00061 0.00000 0.08207 0.08209 1.62872 D32 -2.01394 0.00088 0.00000 0.07721 0.07742 -1.93652 D33 0.24353 0.00022 0.00000 0.08373 0.08356 0.32709 D34 -1.94745 0.00038 0.00000 0.04708 0.04740 -1.90005 D35 -0.15694 0.00050 0.00000 0.03833 0.03828 -0.11866 D36 2.56567 0.00076 0.00000 0.03347 0.03362 2.59929 D37 -1.46005 0.00011 0.00000 0.03999 0.03975 -1.42029 D38 1.65822 -0.00014 0.00000 0.04452 0.04472 1.70294 D39 -2.83446 -0.00003 0.00000 0.03578 0.03561 -2.79885 D40 -0.11184 0.00024 0.00000 0.03092 0.03094 -0.08090 D41 2.14562 -0.00042 0.00000 0.03744 0.03708 2.18270 D42 -0.61605 0.00010 0.00000 0.04848 0.04887 -0.56718 D43 1.17445 0.00022 0.00000 0.03973 0.03976 1.21421 D44 -2.38612 0.00048 0.00000 0.03487 0.03509 -2.35103 D45 -0.12865 -0.00017 0.00000 0.04139 0.04123 -0.08742 Item Value Threshold Converged? Maximum Force 0.006826 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.111013 0.001800 NO RMS Displacement 0.026805 0.001200 NO Predicted change in Energy=-4.376392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088979 0.102188 0.151417 2 6 0 -0.081662 0.024217 1.522847 3 6 0 2.492706 -0.073928 0.357060 4 6 0 1.359560 0.039645 -0.428781 5 1 0 -0.764634 0.378175 -0.488049 6 1 0 1.458760 0.258467 -1.503615 7 1 0 3.487552 0.050481 -0.091927 8 1 0 -1.056338 0.259819 1.971447 9 6 0 2.294585 1.698709 1.478696 10 1 0 3.228750 1.451297 2.006753 11 1 0 2.423633 2.333766 0.589689 12 6 0 1.106866 1.693035 2.147057 13 1 0 1.058409 1.334339 3.185930 14 1 0 0.296883 2.375548 1.851493 15 1 0 0.571534 -0.611110 2.143137 16 1 0 2.481992 -0.644453 1.299014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384203 0.000000 3 C 2.418927 2.827731 0.000000 4 C 1.398183 2.426151 1.383642 0.000000 5 H 1.101700 2.153007 3.395419 2.151817 0.000000 6 H 2.154033 3.404005 2.154447 1.101360 2.447281 7 H 3.407666 3.917585 1.098538 2.154516 4.283151 8 H 2.156179 1.098519 3.913227 3.412643 2.479561 9 C 3.029066 2.907305 2.107027 2.695410 3.869201 10 H 3.888512 3.637245 2.364225 3.379121 4.829362 11 H 3.259237 3.532889 2.419892 2.726265 3.892416 12 C 2.747629 2.141772 2.871724 3.071236 3.489291 13 H 3.415590 2.404585 3.470293 3.851371 4.211396 14 H 2.846339 2.404176 3.613157 3.432983 3.254193 15 H 2.169931 1.102300 2.677599 2.767531 3.112422 16 H 2.756984 2.658860 1.101313 2.170972 3.844469 6 7 8 9 10 6 H 0.000000 7 H 2.480347 0.000000 8 H 4.289730 4.994825 0.000000 9 C 3.415711 2.570347 3.679931 0.000000 10 H 4.108332 2.536478 4.447791 1.101236 0.000000 11 H 3.101575 2.609581 4.280270 1.100129 1.853384 12 C 3.938175 3.657690 2.600846 1.362870 2.140213 13 H 4.828004 4.277075 2.664905 2.139052 2.472755 14 H 4.133853 4.400362 2.514340 2.141939 3.078017 15 H 3.852549 3.733146 1.854174 2.957304 3.366440 16 H 3.117210 1.851703 3.713442 2.357501 2.334675 11 12 13 14 15 11 H 0.000000 12 C 2.137711 0.000000 13 H 3.098896 1.100122 0.000000 14 H 2.473249 1.099661 1.856007 0.000000 15 H 3.809956 2.365518 2.260362 3.013405 0.000000 16 H 3.062080 2.841477 3.082638 3.768333 2.088900 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 -1.278931 0.659052 -0.300333 2 6 0 -0.429558 1.420991 0.483269 3 6 0 -0.333437 -1.404624 0.535424 4 6 0 -1.243406 -0.738260 -0.266062 5 1 0 -1.882445 1.147563 -1.081914 6 1 0 -1.826684 -1.298138 -1.013936 7 1 0 -0.196977 -2.489285 0.427363 8 1 0 -0.340789 2.502084 0.309772 9 6 0 1.450514 -0.654481 -0.297864 10 1 0 2.023680 -1.263591 0.418507 11 1 0 1.260635 -1.141112 -1.266069 12 6 0 1.466783 0.705379 -0.208817 13 1 0 1.959377 1.198156 0.642529 14 1 0 1.366768 1.325035 -1.111745 15 1 0 -0.132660 1.088434 1.491397 16 1 0 -0.022701 -0.997483 1.510396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995751 3.8409009 2.4524010 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 125.0654719507 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= 8.822930 Diff= 0.449D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.452381 Diff=-0.537D+01 RMSDP= 0.585D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.093210 Diff=-0.359D+00 RMSDP= 0.248D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.047104 Diff=-0.461D-01 RMSDP= 0.299D-03. It= 5 PL= 0.554D-03 DiagD=F ESCF= 3.058992 Diff= 0.119D-01 RMSDP= 0.180D-03. It= 6 PL= 0.239D-03 DiagD=F ESCF= 3.058812 Diff=-0.180D-03 RMSDP= 0.223D-03. It= 7 PL= 0.733D-04 DiagD=F ESCF= 3.058622 Diff=-0.190D-03 RMSDP= 0.644D-04. It= 8 PL= 0.431D-04 DiagD=F ESCF= 3.058669 Diff= 0.471D-04 RMSDP= 0.485D-04. 3-point extrapolation. It= 9 PL= 0.269D-04 DiagD=F ESCF= 3.058657 Diff=-0.116D-04 RMSDP= 0.990D-04. It= 10 PL= 0.913D-04 DiagD=F ESCF= 3.058648 Diff=-0.941D-05 RMSDP= 0.601D-04. It= 11 PL= 0.326D-04 DiagD=F ESCF= 3.058665 Diff= 0.175D-04 RMSDP= 0.452D-04. It= 12 PL= 0.212D-04 DiagD=F ESCF= 3.058655 Diff=-0.101D-04 RMSDP= 0.102D-03. 3-point extrapolation. It= 13 PL= 0.367D-05 DiagD=F ESCF= 3.058624 Diff=-0.317D-04 RMSDP= 0.902D-05. It= 14 PL= 0.261D-05 DiagD=F ESCF= 3.058644 Diff= 0.208D-04 RMSDP= 0.662D-05. It= 15 PL= 0.172D-05 DiagD=F ESCF= 3.058642 Diff=-0.208D-05 RMSDP= 0.146D-04. It= 16 PL= 0.809D-06 DiagD=F ESCF= 3.058642 Diff=-0.655D-06 RMSDP= 0.141D-05. 4-point extrapolation. It= 17 PL= 0.511D-06 DiagD=F ESCF= 3.058642 Diff= 0.383D-06 RMSDP= 0.107D-05. It= 18 PL= 0.452D-06 DiagD=F ESCF= 3.058642 Diff= 0.212D-07 RMSDP= 0.973D-05. It= 19 PL= 0.930D-06 DiagD=F ESCF= 3.058642 Diff=-0.257D-06 RMSDP= 0.167D-05. It= 20 PL= 0.637D-06 DiagD=F ESCF= 3.058642 Diff= 0.241D-06 RMSDP= 0.125D-05. 3-point extrapolation. It= 21 PL= 0.429D-06 DiagD=F ESCF= 3.058642 Diff=-0.776D-08 RMSDP= 0.314D-05. It= 22 PL= 0.166D-05 DiagD=F ESCF= 3.058642 Diff=-0.368D-08 RMSDP= 0.146D-05. It= 23 PL= 0.488D-06 DiagD=F ESCF= 3.058642 Diff= 0.727D-08 RMSDP= 0.110D-05. It= 24 PL= 0.343D-06 DiagD=F ESCF= 3.058642 Diff=-0.596D-08 RMSDP= 0.292D-05. It= 25 PL= 0.433D-07 DiagD=F ESCF= 3.058642 Diff=-0.250D-07 RMSDP= 0.108D-06. 4-point extrapolation. It= 26 PL= 0.315D-07 DiagD=F ESCF= 3.058642 Diff= 0.172D-07 RMSDP= 0.825D-07. Energy= 0.112405227801 NIter= 27. Dipole moment= 0.214057 -0.008604 0.049882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002488003 -0.000163749 0.006245620 2 6 0.000247760 -0.002864082 -0.006073227 3 6 -0.002300625 -0.002900088 -0.004167374 4 6 0.003770969 0.000025634 0.003027124 5 1 -0.000046919 0.000294321 0.000061995 6 1 0.000030802 -0.000042344 0.000011411 7 1 0.000149558 0.000249533 -0.000215729 8 1 0.000252498 0.000191628 -0.000129509 9 6 0.018801217 0.004257491 -0.007230023 10 1 0.000555756 -0.001372180 -0.000382798 11 1 0.000476102 0.000229826 -0.000672319 12 6 -0.017196598 0.001600867 0.010400466 13 1 -0.000279220 0.000738856 0.001016779 14 1 -0.001270133 -0.001165426 -0.000821853 15 1 -0.000607725 0.000980785 -0.000662602 16 1 -0.000095438 -0.000061071 -0.000407961 ------------------------------------------------------------------- Cartesian Forces: Max 0.018801217 RMS 0.004531916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020489210 RMS 0.002282801 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 11 12 13 14 15 Eigenvalues --- -0.08668 -0.01901 0.00134 0.01014 0.01128 Eigenvalues --- 0.01189 0.01368 0.02047 0.02299 0.02525 Eigenvalues --- 0.02736 0.03027 0.03354 0.03577 0.04237 Eigenvalues --- 0.04556 0.05161 0.06319 0.06657 0.07257 Eigenvalues --- 0.07395 0.08357 0.10149 0.10389 0.10416 Eigenvalues --- 0.11460 0.16542 0.17983 0.29965 0.31274 Eigenvalues --- 0.32283 0.34904 0.36414 0.36487 0.36985 Eigenvalues --- 0.38748 0.39896 0.40010 0.40802 0.41325 Eigenvalues --- 0.54372 0.855831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.08871 0.08476 0.00518 0.00267 0.50898 R6 R7 R8 R9 R10 1 0.00056 -0.09754 -0.00861 0.51817 -0.00517 R11 R12 R13 R14 R15 1 0.00571 0.20539 -0.00092 0.00110 -0.08851 R16 R17 R18 R19 A1 1 0.18531 0.00187 0.00338 0.08266 0.02707 A2 A3 A4 A5 A6 1 0.00283 -0.03286 0.03010 0.01018 0.06679 A7 A8 A9 A10 A11 1 -0.00993 -0.02323 0.04403 0.02275 0.07233 A12 A13 A14 A15 A16 1 -0.00903 0.02855 -0.03440 0.00253 -0.06269 A17 A18 A19 A20 A21 1 -0.05890 -0.03708 -0.05678 -0.06292 -0.04279 A22 A23 A24 A25 A26 1 -0.03939 -0.03156 0.05638 -0.06607 0.04116 A27 A28 A29 A30 A31 1 -0.08863 0.01004 -0.00354 -0.08226 -0.03751 A32 A33 A34 A35 A36 1 0.05609 0.02507 0.03342 -0.03571 -0.08470 A37 D1 D2 D3 D4 1 -0.06399 -0.00493 -0.01194 0.19949 0.01852 D5 D6 D7 D8 D9 1 0.01151 0.22294 0.00845 0.02880 -0.01139 D10 D11 D12 D13 D14 1 0.00896 0.03970 0.01490 0.04997 0.00683 D15 D16 D17 D18 D19 1 -0.01796 0.01711 0.15073 0.12631 -0.00730 D20 D21 D22 D23 D24 1 -0.03171 -0.15137 -0.17578 0.00002 -0.03458 D25 D26 D27 D28 D29 1 -0.02715 0.00749 -0.07055 0.04475 0.00635 D30 D31 D32 D33 D34 1 0.02212 -0.05592 0.05938 0.02098 0.08352 D35 D36 D37 D38 D39 1 0.00547 0.12078 0.08238 -0.07143 -0.14947 D40 D41 D42 D43 D44 1 -0.03417 -0.07257 0.01081 -0.06723 0.04807 D45 1 0.00967 RFO step: Lambda0=5.747062449D-05 Lambda=-1.91248166D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.024 Iteration 1 RMS(Cart)= 0.02578323 RMS(Int)= 0.00035105 Iteration 2 RMS(Cart)= 0.00031423 RMS(Int)= 0.00016548 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61576 -0.00522 0.00000 0.00684 0.00706 2.62282 R2 2.64218 0.00312 0.00000 -0.00291 -0.00267 2.63951 R3 2.08191 0.00007 0.00000 -0.00106 -0.00106 2.08085 R4 2.07590 -0.00024 0.00000 0.00108 0.00108 2.07698 R5 4.04736 0.00125 0.00000 -0.12660 -0.12676 3.92060 R6 2.08304 -0.00119 0.00000 0.00232 0.00207 2.08512 R7 2.61470 -0.00296 0.00000 -0.00341 -0.00338 2.61132 R8 2.07594 0.00073 0.00000 0.00203 0.00206 2.07800 R9 3.98170 0.00141 0.00000 0.07518 0.07510 4.05680 R10 2.08118 -0.00098 0.00000 -0.00108 -0.00127 2.07991 R11 2.08127 -0.00002 0.00000 0.00064 0.00064 2.08190 R12 4.85725 -0.00020 0.00000 0.07111 0.07105 4.92831 R13 2.08103 0.00060 0.00000 -0.00281 -0.00281 2.07822 R14 2.07894 0.00073 0.00000 -0.00217 -0.00217 2.07677 R15 2.57545 0.02049 0.00000 0.02547 0.02523 2.60068 R16 4.45503 0.00127 0.00000 0.08981 0.08996 4.54499 R17 2.07893 0.00073 0.00000 0.00402 0.00402 2.08295 R18 2.07806 0.00043 0.00000 0.00350 0.00350 2.08156 R19 4.47018 0.00023 0.00000 -0.10794 -0.10775 4.36243 A1 2.11840 0.00141 0.00000 -0.00158 -0.00113 2.11728 A2 2.08711 -0.00080 0.00000 -0.00196 -0.00216 2.08494 A3 2.06513 -0.00052 0.00000 0.00375 0.00351 2.06864 A4 2.09659 0.00016 0.00000 -0.00147 -0.00201 2.09458 A5 1.74818 0.00079 0.00000 0.03213 0.03238 1.78056 A6 2.11408 0.00053 0.00000 -0.01151 -0.01166 2.10241 A7 1.77853 -0.00101 0.00000 0.00498 0.00482 1.78335 A8 2.00379 -0.00055 0.00000 -0.00320 -0.00349 2.00030 A9 2.09466 0.00082 0.00000 0.00061 0.00057 2.09523 A10 1.72772 -0.00009 0.00000 -0.01730 -0.01740 1.71032 A11 2.11803 -0.00003 0.00000 -0.00150 -0.00142 2.11661 A12 2.00099 -0.00044 0.00000 0.00279 0.00275 2.00374 A13 2.10855 0.00203 0.00000 0.00600 0.00625 2.11480 A14 2.06910 -0.00084 0.00000 0.00038 0.00024 2.06934 A15 2.09072 -0.00106 0.00000 -0.00424 -0.00443 2.08630 A16 1.55728 0.00012 0.00000 -0.01001 -0.00991 1.54737 A17 1.61525 0.00076 0.00000 -0.03424 -0.03412 1.58113 A18 1.91718 -0.00196 0.00000 0.00545 0.00532 1.92250 A19 1.32351 0.00006 0.00000 -0.00344 -0.00336 1.32015 A20 1.39177 0.00027 0.00000 -0.03500 -0.03493 1.35685 A21 2.34826 -0.00165 0.00000 -0.00064 -0.00073 2.34753 A22 0.76582 -0.00022 0.00000 -0.01260 -0.01242 0.75340 A23 2.00168 -0.00055 0.00000 -0.00942 -0.00987 1.99181 A24 2.09807 0.00116 0.00000 0.01168 0.01158 2.10964 A25 1.31379 -0.00002 0.00000 -0.00469 -0.00476 1.30903 A26 2.09546 -0.00012 0.00000 0.01328 0.01306 2.10852 A27 2.09767 0.00029 0.00000 -0.04558 -0.04533 2.05233 A28 1.67349 -0.00091 0.00000 0.01511 0.01489 1.68839 A29 1.92189 -0.00198 0.00000 -0.00461 -0.00490 1.91699 A30 1.56752 0.00074 0.00000 0.00970 0.00995 1.57748 A31 1.56732 0.00049 0.00000 0.03121 0.03122 1.59853 A32 2.09769 0.00082 0.00000 0.00137 0.00123 2.09892 A33 2.10310 -0.00003 0.00000 0.00087 0.00073 2.10383 A34 1.77263 -0.00103 0.00000 -0.01144 -0.01177 1.76086 A35 2.00836 -0.00048 0.00000 -0.01780 -0.01822 1.99015 A36 1.23873 0.00069 0.00000 0.00410 0.00413 1.24287 A37 2.02352 -0.00001 0.00000 0.04192 0.04205 2.06557 D1 2.94364 0.00058 0.00000 0.04630 0.04630 2.98994 D2 1.01925 0.00122 0.00000 0.01880 0.01868 1.03793 D3 -0.60791 0.00085 0.00000 -0.00047 -0.00032 -0.60823 D4 -0.02555 -0.00003 0.00000 0.04450 0.04444 0.01889 D5 -1.94994 0.00060 0.00000 0.01700 0.01682 -1.93312 D6 2.70608 0.00024 0.00000 -0.00226 -0.00217 2.70391 D7 -0.02447 -0.00004 0.00000 0.00466 0.00455 -0.01991 D8 -2.98159 -0.00071 0.00000 -0.00805 -0.00819 -2.98979 D9 2.94683 0.00054 0.00000 0.00590 0.00585 2.95268 D10 -0.01030 -0.00014 0.00000 -0.00681 -0.00689 -0.01719 D11 -0.78435 0.00085 0.00000 0.00383 0.00384 -0.78051 D12 -2.91885 0.00008 0.00000 -0.00079 -0.00066 -2.91950 D13 1.35596 0.00057 0.00000 0.01722 0.01719 1.37315 D14 -2.94819 0.00074 0.00000 -0.00841 -0.00852 -2.95670 D15 1.20050 -0.00003 0.00000 -0.01303 -0.01301 1.18749 D16 -0.80788 0.00046 0.00000 0.00498 0.00484 -0.80304 D17 -2.95867 -0.00023 0.00000 0.04467 0.04463 -2.91404 D18 -0.00381 0.00048 0.00000 0.05803 0.05800 0.05419 D19 -1.04737 -0.00138 0.00000 0.03449 0.03437 -1.01300 D20 1.90749 -0.00067 0.00000 0.04786 0.04774 1.95523 D21 0.59571 -0.00115 0.00000 0.03864 0.03858 0.63429 D22 -2.73261 -0.00044 0.00000 0.05201 0.05195 -2.68066 D23 -3.13575 -0.00075 0.00000 -0.00207 -0.00230 -3.13805 D24 -1.13423 -0.00130 0.00000 -0.01212 -0.01213 -1.14636 D25 1.01790 -0.00165 0.00000 -0.01169 -0.01181 1.00608 D26 -0.13450 -0.00010 0.00000 -0.00152 -0.00157 -0.13607 D27 1.64690 -0.00009 0.00000 0.00827 0.00828 1.65518 D28 -1.91834 0.00064 0.00000 -0.03828 -0.03817 -1.95651 D29 0.34526 -0.00036 0.00000 0.00971 0.00991 0.35517 D30 -0.15267 0.00061 0.00000 0.00867 0.00854 -0.14413 D31 1.62872 0.00062 0.00000 0.01846 0.01839 1.64712 D32 -1.93652 0.00135 0.00000 -0.02809 -0.02805 -1.96457 D33 0.32709 0.00035 0.00000 0.01990 0.02002 0.34711 D34 -1.90005 0.00049 0.00000 0.00177 0.00169 -1.89836 D35 -0.11866 0.00051 0.00000 0.01156 0.01154 -0.10712 D36 2.59929 0.00124 0.00000 -0.03499 -0.03491 2.56438 D37 -1.42029 0.00023 0.00000 0.01300 0.01317 -1.40713 D38 1.70294 -0.00057 0.00000 -0.03420 -0.03444 1.66850 D39 -2.79885 -0.00055 0.00000 -0.02441 -0.02459 -2.82344 D40 -0.08090 0.00018 0.00000 -0.07096 -0.07104 -0.15194 D41 2.18270 -0.00083 0.00000 -0.02297 -0.02296 2.15974 D42 -0.56718 -0.00010 0.00000 0.00461 0.00448 -0.56270 D43 1.21421 -0.00008 0.00000 0.01440 0.01433 1.22854 D44 -2.35103 0.00065 0.00000 -0.03215 -0.03212 -2.38315 D45 -0.08742 -0.00036 0.00000 0.01584 0.01595 -0.07147 Item Value Threshold Converged? Maximum Force 0.020489 0.000450 NO RMS Force 0.002283 0.000300 NO Maximum Displacement 0.075838 0.001800 NO RMS Displacement 0.025779 0.001200 NO Predicted change in Energy=-1.318852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102183 0.116879 0.151533 2 6 0 -0.059312 0.064349 1.529040 3 6 0 2.506259 -0.093858 0.337099 4 6 0 1.366652 0.027192 -0.435016 5 1 0 -0.753950 0.391958 -0.483980 6 1 0 1.460740 0.218609 -1.515868 7 1 0 3.497101 0.051307 -0.117155 8 1 0 -1.040178 0.278892 1.976111 9 6 0 2.276431 1.701101 1.492048 10 1 0 3.213339 1.455190 2.012792 11 1 0 2.411638 2.312927 0.589192 12 6 0 1.072641 1.684962 2.158838 13 1 0 1.019158 1.327126 3.200011 14 1 0 0.271686 2.389874 1.885155 15 1 0 0.596779 -0.573916 2.145197 16 1 0 2.506409 -0.682399 1.267172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387936 0.000000 3 C 2.420418 2.833357 0.000000 4 C 1.396769 2.427400 1.381853 0.000000 5 H 1.101140 2.154553 3.396933 2.152303 0.000000 6 H 2.153195 3.406732 2.150403 1.101697 2.449427 7 H 3.406165 3.918954 1.099630 2.154165 4.280425 8 H 2.158778 1.099090 3.924605 3.416097 2.479265 9 C 3.005677 2.852372 2.146767 2.709842 3.847305 10 H 3.864538 3.588690 2.389029 3.382483 4.806633 11 H 3.216793 3.470593 2.421801 2.713961 3.855226 12 C 2.725793 2.074693 2.922019 3.092365 3.463060 13 H 3.405695 2.355812 3.525185 3.876081 4.194073 14 H 2.863684 2.375804 3.682217 3.487752 3.264414 15 H 2.167145 1.103398 2.673161 2.758901 3.109655 16 H 2.768356 2.684982 1.100643 2.167950 3.853663 6 7 8 9 10 6 H 0.000000 7 H 2.476118 0.000000 8 H 4.295596 5.002045 0.000000 9 C 3.451187 2.607947 3.641002 0.000000 10 H 4.129429 2.566726 4.413324 1.099747 0.000000 11 H 3.117957 2.606162 4.239797 1.098982 1.845285 12 C 3.975459 3.704993 2.544490 1.376219 2.157941 13 H 4.864496 4.332609 2.614879 2.153539 2.498062 14 H 4.206567 4.458861 2.487068 2.155909 3.089214 15 H 3.844206 3.731087 1.853510 2.902333 3.313787 16 H 3.106534 1.853687 3.742319 2.405105 2.371705 11 12 13 14 15 11 H 0.000000 12 C 2.156627 0.000000 13 H 3.118843 1.102247 0.000000 14 H 2.502966 1.101513 1.848511 0.000000 15 H 3.748163 2.308497 2.214722 2.992884 0.000000 16 H 3.072559 2.907775 3.160059 3.848993 2.104610 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 -1.013424 1.002622 -0.294269 2 6 0 0.044806 1.451802 0.483389 3 6 0 -0.768422 -1.262035 0.524099 4 6 0 -1.420422 -0.333201 -0.264369 5 1 0 -1.438890 1.664840 -1.064306 6 1 0 -2.165003 -0.673646 -1.001546 7 1 0 -0.955743 -2.335837 0.379023 8 1 0 0.439829 2.467426 0.340339 9 6 0 1.196779 -1.034254 -0.309393 10 1 0 1.554908 -1.802400 0.391420 11 1 0 0.847050 -1.432591 -1.272087 12 6 0 1.611135 0.273219 -0.196249 13 1 0 2.229309 0.587820 0.660394 14 1 0 1.734727 0.900818 -1.093007 15 1 0 0.221790 1.026977 1.486229 16 1 0 -0.370688 -0.992321 1.514290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4066877 3.8458748 2.4498839 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 125.0310330872 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= 11.092519 Diff= 0.676D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.932700 Diff=-0.716D+01 RMSDP= 0.929D-02. It= 3 PL= 0.137D-01 DiagD=F ESCF= 3.207549 Diff=-0.725D+00 RMSDP= 0.545D-02. It= 4 PL= 0.213D-02 DiagD=F ESCF= 3.031353 Diff=-0.176D+00 RMSDP= 0.107D-02. It= 5 PL= 0.913D-03 DiagD=F ESCF= 3.066964 Diff= 0.356D-01 RMSDP= 0.534D-03. 3-point extrapolation. It= 6 PL= 0.405D-03 DiagD=F ESCF= 3.065121 Diff=-0.184D-02 RMSDP= 0.503D-03. It= 7 PL= 0.621D-02 DiagD=F ESCF= 2.865666 Diff=-0.199D+00 RMSDP= 0.425D-02. It= 8 PL= 0.330D-02 DiagD=F ESCF= 3.105727 Diff= 0.240D+00 RMSDP= 0.217D-02. It= 9 PL= 0.151D-02 DiagD=F ESCF= 3.075404 Diff=-0.303D-01 RMSDP= 0.217D-02. It= 10 PL= 0.232D-03 DiagD=F ESCF= 3.055024 Diff=-0.204D-01 RMSDP= 0.147D-03. It= 11 PL= 0.121D-03 DiagD=F ESCF= 3.064576 Diff= 0.955D-02 RMSDP= 0.980D-04. It= 12 PL= 0.701D-04 DiagD=F ESCF= 3.064526 Diff=-0.496D-04 RMSDP= 0.150D-03. It= 13 PL= 0.190D-04 DiagD=F ESCF= 3.064447 Diff=-0.790D-04 RMSDP= 0.337D-04. It= 14 PL= 0.139D-04 DiagD=F ESCF= 3.064476 Diff= 0.288D-04 RMSDP= 0.254D-04. 3-point extrapolation. It= 15 PL= 0.101D-04 DiagD=F ESCF= 3.064473 Diff=-0.318D-05 RMSDP= 0.728D-04. It= 16 PL= 0.434D-04 DiagD=F ESCF= 3.064472 Diff=-0.113D-05 RMSDP= 0.286D-04. It= 17 PL= 0.114D-04 DiagD=F ESCF= 3.064474 Diff= 0.232D-05 RMSDP= 0.218D-04. It= 18 PL= 0.847D-05 DiagD=F ESCF= 3.064472 Diff=-0.234D-05 RMSDP= 0.648D-04. It= 19 PL= 0.131D-05 DiagD=F ESCF= 3.064460 Diff=-0.120D-04 RMSDP= 0.942D-06. It= 20 PL= 0.110D-05 DiagD=F ESCF= 3.064469 Diff= 0.880D-05 RMSDP= 0.690D-06. It= 21 PL= 0.691D-06 DiagD=F ESCF= 3.064469 Diff=-0.247D-08 RMSDP= 0.140D-05. It= 22 PL= 0.177D-06 DiagD=F ESCF= 3.064469 Diff=-0.618D-08 RMSDP= 0.170D-06. It= 23 PL= 0.941D-07 DiagD=F ESCF= 3.064469 Diff= 0.353D-08 RMSDP= 0.118D-06. It= 24 PL= 0.775D-07 DiagD=F ESCF= 3.064469 Diff=-0.636D-10 RMSDP= 0.214D-06. It= 25 PL= 0.350D-07 DiagD=F ESCF= 3.064469 Diff=-0.159D-09 RMSDP= 0.375D-07. Energy= 0.112619352911 NIter= 26. Dipole moment= 0.205720 -0.060600 0.050558 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151175 -0.000833019 0.002337533 2 6 0.002577782 -0.001547981 -0.002634842 3 6 0.000523542 0.001958115 0.002110181 4 6 -0.002536586 0.000987772 0.001039175 5 1 -0.000164564 -0.000180490 -0.000234968 6 1 -0.000209376 0.000826524 -0.000047222 7 1 -0.000664534 -0.000342973 0.000227884 8 1 0.000192058 0.000605973 -0.000350166 9 6 0.011038460 -0.002836286 -0.006435010 10 1 -0.000432082 -0.001612610 0.001011779 11 1 -0.001127134 0.001892356 0.000323177 12 6 -0.010254038 -0.000241659 0.003984049 13 1 0.002147592 0.002315162 0.000977154 14 1 0.000469312 -0.000656546 -0.001755800 15 1 -0.001653651 -0.001786788 -0.000980699 16 1 -0.000057956 0.001452451 0.000427775 ------------------------------------------------------------------- Cartesian Forces: Max 0.011038460 RMS 0.002762049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007679050 RMS 0.001088184 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 12 13 14 15 16 Eigenvalues --- -0.08713 0.00031 0.00933 0.01014 0.01129 Eigenvalues --- 0.01203 0.01385 0.02059 0.02398 0.02530 Eigenvalues --- 0.02735 0.03132 0.03414 0.03593 0.04247 Eigenvalues --- 0.04571 0.05201 0.06318 0.06806 0.07264 Eigenvalues --- 0.07413 0.08341 0.10156 0.10399 0.10430 Eigenvalues --- 0.11523 0.16551 0.18000 0.29996 0.31293 Eigenvalues --- 0.32311 0.34924 0.36415 0.36486 0.36980 Eigenvalues --- 0.38774 0.39900 0.40019 0.40812 0.41328 Eigenvalues --- 0.55112 0.857071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09137 0.08535 0.00571 0.00194 0.57712 R6 R7 R8 R9 R10 1 0.00077 -0.09585 -0.00976 0.46551 -0.00571 R11 R12 R13 R14 R15 1 0.00524 0.15984 0.00041 0.00206 -0.09575 R16 R17 R18 R19 A1 1 0.13254 -0.00077 0.00117 0.14406 0.02823 A2 A3 A4 A5 A6 1 0.00358 -0.03476 0.03228 -0.01052 0.07607 A7 A8 A9 A10 A11 1 -0.01334 -0.01637 0.04185 0.03332 0.07142 A12 A13 A14 A15 A16 1 -0.01027 0.02417 -0.03360 0.00535 -0.05394 A17 A18 A19 A20 A21 1 -0.03830 -0.03925 -0.05108 -0.04279 -0.04103 A22 A23 A24 A25 A26 1 -0.03066 -0.02772 0.04766 -0.06366 0.03020 A27 A28 A29 A30 A31 1 -0.06038 0.00279 -0.00143 -0.08626 -0.05518 A32 A33 A34 A35 A36 1 0.05549 0.02512 0.03601 -0.02118 -0.08168 A37 D1 D2 D3 D4 1 -0.08702 -0.03163 -0.02248 0.19490 -0.00801 D5 D6 D7 D8 D9 1 0.00114 0.21852 0.00580 0.03263 -0.01403 D10 D11 D12 D13 D14 1 0.01280 0.03151 0.00867 0.03383 0.00571 D15 D16 D17 D18 D19 1 -0.01713 0.00803 0.12171 0.09088 -0.02814 D20 D21 D22 D23 D24 1 -0.05896 -0.17203 -0.20286 -0.00422 -0.03118 D25 D26 D27 D28 D29 1 -0.02515 0.01505 -0.06694 0.07318 0.00570 D30 D31 D32 D33 D34 1 0.02487 -0.05712 0.08300 0.01551 0.08658 D35 D36 D37 D38 D39 1 0.00459 0.14471 0.07723 -0.04558 -0.12757 D40 D41 D42 D43 D44 1 0.01255 -0.05493 0.01300 -0.06899 0.07113 D45 1 0.00364 RFO step: Lambda0=7.692680310D-05 Lambda=-1.95391688D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.02519706 RMS(Int)= 0.00043385 Iteration 2 RMS(Cart)= 0.00048069 RMS(Int)= 0.00014154 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62282 -0.00311 0.00000 -0.00578 -0.00566 2.61716 R2 2.63951 -0.00138 0.00000 0.00105 0.00118 2.64069 R3 2.08085 0.00022 0.00000 0.00051 0.00051 2.08136 R4 2.07698 -0.00020 0.00000 -0.00039 -0.00039 2.07659 R5 3.92060 0.00000 0.00000 0.03462 0.03451 3.95511 R6 2.08512 -0.00081 0.00000 -0.00248 -0.00231 2.08281 R7 2.61132 0.00145 0.00000 0.00032 0.00034 2.61166 R8 2.07800 0.00034 0.00000 -0.00053 -0.00045 2.07755 R9 4.05680 -0.00237 0.00000 -0.03060 -0.03074 4.02606 R10 2.07991 -0.00043 0.00000 0.00086 0.00089 2.08081 R11 2.08190 0.00017 0.00000 -0.00010 -0.00010 2.08180 R12 4.92831 -0.00141 0.00000 -0.03147 -0.03141 4.89689 R13 2.07822 0.00047 0.00000 0.00035 0.00035 2.07857 R14 2.07677 0.00065 0.00000 0.00044 0.00044 2.07721 R15 2.60068 0.00768 0.00000 0.01291 0.01278 2.61346 R16 4.54499 -0.00078 0.00000 -0.03341 -0.03343 4.51156 R17 2.08295 0.00007 0.00000 -0.00212 -0.00212 2.08083 R18 2.08156 -0.00033 0.00000 -0.00176 -0.00176 2.07980 R19 4.36243 0.00179 0.00000 0.04990 0.04989 4.41232 A1 2.11728 0.00040 0.00000 -0.00080 -0.00073 2.11654 A2 2.08494 -0.00005 0.00000 0.00147 0.00144 2.08638 A3 2.06864 -0.00032 0.00000 -0.00072 -0.00077 2.06788 A4 2.09458 -0.00035 0.00000 0.00051 0.00030 2.09488 A5 1.78056 -0.00022 0.00000 -0.02033 -0.02060 1.75997 A6 2.10241 0.00039 0.00000 0.00543 0.00557 2.10798 A7 1.78335 -0.00047 0.00000 -0.00675 -0.00663 1.77672 A8 2.00030 -0.00019 0.00000 0.00200 0.00192 2.00222 A9 2.09523 0.00008 0.00000 0.00063 0.00074 2.09597 A10 1.71032 -0.00065 0.00000 0.00967 0.00946 1.71978 A11 2.11661 0.00011 0.00000 -0.00163 -0.00165 2.11496 A12 2.00374 -0.00037 0.00000 -0.00092 -0.00098 2.00276 A13 2.11480 0.00095 0.00000 -0.00057 -0.00061 2.11419 A14 2.06934 -0.00059 0.00000 -0.00078 -0.00078 2.06856 A15 2.08630 -0.00029 0.00000 0.00113 0.00116 2.08745 A16 1.54737 0.00026 0.00000 0.01284 0.01286 1.56024 A17 1.58113 0.00101 0.00000 0.00820 0.00837 1.58950 A18 1.92250 -0.00100 0.00000 -0.00243 -0.00269 1.91981 A19 1.32015 0.00055 0.00000 0.02309 0.02327 1.34342 A20 1.35685 0.00087 0.00000 -0.00362 -0.00345 1.35340 A21 2.34753 -0.00082 0.00000 0.00078 0.00026 2.34779 A22 0.75340 0.00009 0.00000 0.00521 0.00525 0.75865 A23 1.99181 0.00115 0.00000 0.00810 0.00794 1.99975 A24 2.10964 -0.00020 0.00000 -0.00709 -0.00705 2.10259 A25 1.30903 -0.00027 0.00000 -0.00525 -0.00520 1.30383 A26 2.10852 -0.00092 0.00000 -0.00747 -0.00748 2.10104 A27 2.05233 0.00099 0.00000 0.01021 0.01017 2.06250 A28 1.68839 -0.00053 0.00000 0.00912 0.00911 1.69750 A29 1.91699 -0.00062 0.00000 0.00263 0.00199 1.91898 A30 1.57748 0.00129 0.00000 -0.00068 -0.00048 1.57699 A31 1.59853 0.00026 0.00000 -0.01321 -0.01281 1.58572 A32 2.09892 -0.00101 0.00000 0.00005 0.00011 2.09903 A33 2.10383 -0.00039 0.00000 -0.00390 -0.00395 2.09988 A34 1.76086 -0.00033 0.00000 -0.01382 -0.01403 1.74683 A35 1.99015 0.00112 0.00000 0.00940 0.00936 1.99951 A36 1.24287 0.00115 0.00000 0.01909 0.01925 1.26212 A37 2.06557 -0.00006 0.00000 -0.00990 -0.01028 2.05529 D1 2.98994 -0.00018 0.00000 -0.01997 -0.02011 2.96983 D2 1.03793 0.00072 0.00000 0.00257 0.00234 1.04027 D3 -0.60823 -0.00061 0.00000 0.00043 0.00044 -0.60778 D4 0.01889 -0.00037 0.00000 -0.01961 -0.01965 -0.00075 D5 -1.93312 0.00054 0.00000 0.00294 0.00280 -1.93032 D6 2.70391 -0.00079 0.00000 0.00080 0.00091 2.70482 D7 -0.01991 -0.00007 0.00000 0.00746 0.00748 -0.01243 D8 -2.98979 -0.00051 0.00000 0.00879 0.00889 -2.98090 D9 2.95268 0.00014 0.00000 0.00730 0.00723 2.95991 D10 -0.01719 -0.00030 0.00000 0.00863 0.00864 -0.00855 D11 -0.78051 -0.00049 0.00000 -0.04831 -0.04825 -0.82875 D12 -2.91950 0.00019 0.00000 -0.04870 -0.04863 -2.96814 D13 1.37315 -0.00097 0.00000 -0.05782 -0.05777 1.31538 D14 -2.95670 0.00018 0.00000 -0.03778 -0.03784 -2.99454 D15 1.18749 0.00086 0.00000 -0.03817 -0.03822 1.14926 D16 -0.80304 -0.00030 0.00000 -0.04729 -0.04736 -0.85040 D17 -2.91404 -0.00133 0.00000 -0.02073 -0.02058 -2.93463 D18 0.05419 -0.00092 0.00000 -0.02226 -0.02220 0.03199 D19 -1.01300 -0.00134 0.00000 -0.01650 -0.01634 -1.02934 D20 1.95523 -0.00092 0.00000 -0.01803 -0.01795 1.93728 D21 0.63429 -0.00075 0.00000 -0.01502 -0.01497 0.61932 D22 -2.68066 -0.00033 0.00000 -0.01655 -0.01658 -2.69724 D23 -3.13805 -0.00107 0.00000 -0.03887 -0.03892 3.10621 D24 -1.14636 0.00006 0.00000 -0.03093 -0.03098 -1.17734 D25 1.00608 -0.00075 0.00000 -0.03607 -0.03613 0.96995 D26 -0.13607 -0.00010 0.00000 0.05135 0.05136 -0.08471 D27 1.65518 0.00060 0.00000 0.05230 0.05215 1.70733 D28 -1.95651 0.00020 0.00000 0.06837 0.06829 -1.88822 D29 0.35517 -0.00052 0.00000 0.03781 0.03763 0.39280 D30 -0.14413 0.00036 0.00000 0.07017 0.07030 -0.07382 D31 1.64712 0.00106 0.00000 0.07112 0.07110 1.71822 D32 -1.96457 0.00066 0.00000 0.08719 0.08724 -1.87733 D33 0.34711 -0.00006 0.00000 0.05662 0.05658 0.40368 D34 -1.89836 0.00035 0.00000 0.04025 0.04041 -1.85795 D35 -0.10712 0.00106 0.00000 0.04120 0.04121 -0.06591 D36 2.56438 0.00066 0.00000 0.05727 0.05734 2.62173 D37 -1.40713 -0.00006 0.00000 0.02671 0.02668 -1.38044 D38 1.66850 0.00001 0.00000 0.05622 0.05626 1.72476 D39 -2.82344 0.00071 0.00000 0.05717 0.05705 -2.76639 D40 -0.15194 0.00031 0.00000 0.07324 0.07319 -0.07875 D41 2.15974 -0.00040 0.00000 0.04268 0.04253 2.20227 D42 -0.56270 -0.00027 0.00000 0.03964 0.03976 -0.52294 D43 1.22854 0.00043 0.00000 0.04059 0.04056 1.26910 D44 -2.38315 0.00003 0.00000 0.05666 0.05670 -2.32645 D45 -0.07147 -0.00069 0.00000 0.02609 0.02604 -0.04543 Item Value Threshold Converged? Maximum Force 0.007679 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.133526 0.001800 NO RMS Displacement 0.025223 0.001200 NO Predicted change in Energy=-8.036587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094357 0.109465 0.161270 2 6 0 -0.058724 0.040810 1.536012 3 6 0 2.501262 -0.082401 0.333882 4 6 0 1.357646 0.041381 -0.432169 5 1 0 -0.767706 0.380884 -0.468240 6 1 0 1.444742 0.253538 -1.509675 7 1 0 3.490114 0.060291 -0.124889 8 1 0 -1.034837 0.256998 1.992102 9 6 0 2.296056 1.690599 1.497233 10 1 0 3.212742 1.424206 2.043653 11 1 0 2.459088 2.317077 0.608856 12 6 0 1.072062 1.694822 2.141017 13 1 0 0.996054 1.371415 3.190833 14 1 0 0.275020 2.379947 1.814497 15 1 0 0.605028 -0.592885 2.146466 16 1 0 2.504670 -0.675954 1.261320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384941 0.000000 3 C 2.420703 2.830871 0.000000 4 C 1.397392 2.424838 1.382032 0.000000 5 H 1.101410 2.152982 3.397674 2.152600 0.000000 6 H 2.153220 3.403215 2.151230 1.101642 2.448619 7 H 3.408148 3.918319 1.099391 2.154576 4.283656 8 H 2.156105 1.098886 3.920317 3.412851 2.477900 9 C 3.021963 2.875464 2.130498 2.706127 3.868472 10 H 3.872497 3.588032 2.387339 3.388699 4.821006 11 H 3.265859 3.518577 2.415551 2.734173 3.914228 12 C 2.718209 2.092955 2.909790 3.071923 3.452449 13 H 3.403502 2.370969 3.541384 3.876323 4.181006 14 H 2.814406 2.379180 3.634767 3.418841 3.208492 15 H 2.166814 1.102175 2.672408 2.760088 3.109552 16 H 2.763440 2.675854 1.101117 2.167519 3.849250 6 7 8 9 10 6 H 0.000000 7 H 2.477604 0.000000 8 H 4.290777 4.999552 0.000000 9 C 3.439677 2.591323 3.659912 0.000000 10 H 4.137926 2.576776 4.405333 1.099934 0.000000 11 H 3.126543 2.587370 4.285418 1.099212 1.850367 12 C 3.942556 3.694997 2.555100 1.382982 2.159913 13 H 4.852396 4.351252 2.608332 2.158742 2.496501 14 H 4.115821 4.413484 2.500836 2.158806 3.097767 15 H 3.845637 3.729533 1.853452 2.914684 3.298394 16 H 3.108989 1.853303 3.732633 2.387414 2.350336 11 12 13 14 15 11 H 0.000000 12 C 2.158370 0.000000 13 H 3.114699 1.101128 0.000000 14 H 2.495530 1.100585 1.852384 0.000000 15 H 3.777521 2.334900 2.258778 3.009458 0.000000 16 H 3.063661 2.906340 3.192281 3.823070 2.097385 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 -1.118736 0.889712 -0.292281 2 6 0 -0.128517 1.453864 0.494650 3 6 0 -0.617191 -1.334383 0.521139 4 6 0 -1.364438 -0.485782 -0.273538 5 1 0 -1.615006 1.501452 -1.062083 6 1 0 -2.051833 -0.907586 -1.023994 7 1 0 -0.687075 -2.422835 0.383124 8 1 0 0.157927 2.504670 0.348678 9 6 0 1.308013 -0.911154 -0.287248 10 1 0 1.754078 -1.600205 0.444933 11 1 0 1.031477 -1.376793 -1.243792 12 6 0 1.562066 0.446520 -0.217846 13 1 0 2.163311 0.857107 0.608232 14 1 0 1.562075 1.059121 -1.132180 15 1 0 0.095059 1.049965 1.495484 16 1 0 -0.257199 -1.017559 1.512344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3850504 3.8612381 2.4530651 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 125.0197407249 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= 9.133925 Diff= 0.480D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.505492 Diff=-0.563D+01 RMSDP= 0.644D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.094577 Diff=-0.411D+00 RMSDP= 0.306D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.030556 Diff=-0.640D-01 RMSDP= 0.472D-03. It= 5 PL= 0.612D-03 DiagD=F ESCF= 3.045678 Diff= 0.151D-01 RMSDP= 0.244D-03. It= 6 PL= 0.274D-03 DiagD=F ESCF= 3.045301 Diff=-0.377D-03 RMSDP= 0.248D-03. It= 7 PL= 0.702D-04 DiagD=F ESCF= 3.045038 Diff=-0.263D-03 RMSDP= 0.468D-04. It= 8 PL= 0.385D-04 DiagD=F ESCF= 3.045133 Diff= 0.951D-04 RMSDP= 0.350D-04. 3-point extrapolation. It= 9 PL= 0.230D-04 DiagD=F ESCF= 3.045127 Diff=-0.610D-05 RMSDP= 0.658D-04. It= 10 PL= 0.752D-04 DiagD=F ESCF= 3.045120 Diff=-0.622D-05 RMSDP= 0.447D-04. It= 11 PL= 0.287D-04 DiagD=F ESCF= 3.045132 Diff= 0.112D-04 RMSDP= 0.335D-04. It= 12 PL= 0.180D-04 DiagD=F ESCF= 3.045126 Diff=-0.556D-05 RMSDP= 0.705D-04. It= 13 PL= 0.425D-05 DiagD=F ESCF= 3.045110 Diff=-0.156D-04 RMSDP= 0.825D-05. 4-point extrapolation. It= 14 PL= 0.312D-05 DiagD=F ESCF= 3.045119 Diff= 0.864D-05 RMSDP= 0.628D-05. It= 15 PL= 0.531D-05 DiagD=F ESCF= 3.045119 Diff=-0.135D-06 RMSDP= 0.272D-04. It= 16 PL= 0.205D-05 DiagD=F ESCF= 3.045116 Diff=-0.258D-05 RMSDP= 0.377D-05. It= 17 PL= 0.146D-05 DiagD=F ESCF= 3.045119 Diff= 0.235D-05 RMSDP= 0.284D-05. 3-point extrapolation. It= 18 PL= 0.108D-05 DiagD=F ESCF= 3.045119 Diff=-0.400D-07 RMSDP= 0.700D-05. It= 19 PL= 0.426D-05 DiagD=F ESCF= 3.045119 Diff=-0.197D-07 RMSDP= 0.331D-05. It= 20 PL= 0.127D-05 DiagD=F ESCF= 3.045119 Diff= 0.389D-07 RMSDP= 0.250D-05. It= 21 PL= 0.944D-06 DiagD=F ESCF= 3.045119 Diff=-0.311D-07 RMSDP= 0.702D-05. It= 22 PL= 0.281D-06 DiagD=F ESCF= 3.045119 Diff=-0.143D-06 RMSDP= 0.211D-06. It= 23 PL= 0.162D-06 DiagD=F ESCF= 3.045119 Diff= 0.101D-06 RMSDP= 0.161D-06. It= 24 PL= 0.105D-06 DiagD=F ESCF= 3.045119 Diff=-0.133D-09 RMSDP= 0.317D-06. It= 25 PL= 0.374D-07 DiagD=F ESCF= 3.045119 Diff=-0.330D-09 RMSDP= 0.444D-07. Energy= 0.111908240974 NIter= 26. Dipole moment= 0.210764 -0.037355 0.050957 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000964925 -0.000717580 -0.000217388 2 6 0.002007299 -0.000243448 -0.000405310 3 6 0.000650808 0.001682637 0.002195932 4 6 -0.002777825 0.000508318 0.000663137 5 1 -0.000062805 0.000005356 -0.000161979 6 1 -0.000145089 0.000437289 -0.000044409 7 1 -0.000494590 -0.000130413 0.000104186 8 1 -0.000019661 0.000164362 -0.000179780 9 6 0.003220327 -0.002190088 -0.001993024 10 1 -0.000447256 -0.000846415 0.000723939 11 1 -0.000764617 0.001003425 0.000202826 12 6 -0.003454525 -0.000843406 -0.000071891 13 1 0.001569043 0.001405151 0.000490805 14 1 0.000663785 0.000062630 -0.000856916 15 1 -0.000973898 -0.001071610 -0.000458817 16 1 0.000064077 0.000773793 0.000008688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003454525 RMS 0.001176533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002126401 RMS 0.000482334 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 10 11 12 13 14 15 16 17 Eigenvalues --- -0.08591 0.00041 0.00893 0.01038 0.01153 Eigenvalues --- 0.01223 0.01392 0.02055 0.02410 0.02539 Eigenvalues --- 0.02746 0.03131 0.03424 0.03615 0.04258 Eigenvalues --- 0.04593 0.05196 0.06325 0.06769 0.07272 Eigenvalues --- 0.07409 0.08356 0.10162 0.10397 0.10431 Eigenvalues --- 0.11552 0.16552 0.18010 0.30019 0.31313 Eigenvalues --- 0.32357 0.34963 0.36416 0.36487 0.36994 Eigenvalues --- 0.38794 0.39903 0.40027 0.40827 0.41330 Eigenvalues --- 0.55443 0.858081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09181 0.08550 0.00575 0.00185 0.56816 R6 R7 R8 R9 R10 1 -0.00177 -0.09625 -0.00984 0.46615 -0.00525 R11 R12 R13 R14 R15 1 0.00527 0.16262 0.00046 0.00204 -0.09869 R16 R17 R18 R19 A1 1 0.12196 -0.00053 0.00092 0.12736 0.02918 A2 A3 A4 A5 A6 1 0.00320 -0.03549 0.03010 -0.00563 0.07428 A7 A8 A9 A10 A11 1 -0.01262 -0.01611 0.04244 0.03279 0.07193 A12 A13 A14 A15 A16 1 -0.00836 0.02396 -0.03355 0.00534 -0.06006 A17 A18 A19 A20 A21 1 -0.03983 -0.03824 -0.05596 -0.04416 -0.04100 A22 A23 A24 A25 A26 1 -0.03013 -0.02610 0.04967 -0.06841 0.03148 A27 A28 A29 A30 A31 1 -0.06226 0.00307 -0.00084 -0.08754 -0.05850 A32 A33 A34 A35 A36 1 0.05407 0.02718 0.03726 -0.02188 -0.08793 A37 D1 D2 D3 D4 1 -0.08715 -0.03156 -0.02483 0.19827 -0.00673 D5 D6 D7 D8 D9 1 -0.00001 0.22310 0.00542 0.03306 -0.01555 D10 D11 D12 D13 D14 1 0.01210 0.03555 0.01485 0.03922 0.00967 D15 D16 D17 D18 D19 1 -0.01103 0.01334 0.12382 0.09212 -0.02422 D20 D21 D22 D23 D24 1 -0.05592 -0.17439 -0.20610 -0.00474 -0.03167 D25 D26 D27 D28 D29 1 -0.02487 0.00793 -0.07595 0.06868 0.00348 D30 D31 D32 D33 D34 1 0.01711 -0.06677 0.07786 0.01266 0.08499 D35 D36 D37 D38 D39 1 0.00111 0.14574 0.08054 -0.05281 -0.13669 D40 D41 D42 D43 D44 1 0.00794 -0.05726 0.00687 -0.07701 0.06762 D45 1 0.00242 RFO step: Lambda0=5.137188988D-05 Lambda=-5.96862685D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.02655546 RMS(Int)= 0.00047823 Iteration 2 RMS(Cart)= 0.00055366 RMS(Int)= 0.00020379 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61716 -0.00089 0.00000 -0.00204 -0.00188 2.61528 R2 2.64069 -0.00213 0.00000 -0.00084 -0.00062 2.64007 R3 2.08136 0.00014 0.00000 0.00037 0.00037 2.08174 R4 2.07659 -0.00002 0.00000 0.00032 0.00032 2.07691 R5 3.95511 -0.00023 0.00000 0.02768 0.02757 3.98269 R6 2.08281 -0.00044 0.00000 -0.00093 -0.00077 2.08203 R7 2.61166 0.00130 0.00000 0.00064 0.00072 2.61238 R8 2.07755 0.00009 0.00000 -0.00020 -0.00005 2.07750 R9 4.02606 -0.00165 0.00000 -0.01225 -0.01253 4.01352 R10 2.08081 -0.00031 0.00000 -0.00101 -0.00086 2.07995 R11 2.08180 0.00012 0.00000 0.00026 0.00026 2.08206 R12 4.89689 -0.00085 0.00000 -0.02044 -0.02036 4.87653 R13 2.07857 0.00019 0.00000 0.00022 0.00022 2.07880 R14 2.07721 0.00029 0.00000 0.00038 0.00038 2.07759 R15 2.61346 0.00061 0.00000 -0.00113 -0.00136 2.61210 R16 4.51156 -0.00058 0.00000 -0.01272 -0.01280 4.49875 R17 2.08083 -0.00005 0.00000 -0.00038 -0.00038 2.08044 R18 2.07980 -0.00019 0.00000 -0.00051 -0.00051 2.07929 R19 4.41232 0.00093 0.00000 0.03500 0.03499 4.44731 A1 2.11654 -0.00013 0.00000 -0.00211 -0.00213 2.11441 A2 2.08638 0.00018 0.00000 0.00128 0.00128 2.08766 A3 2.06788 -0.00006 0.00000 -0.00034 -0.00036 2.06752 A4 2.09488 -0.00030 0.00000 -0.00068 -0.00065 2.09423 A5 1.75997 -0.00019 0.00000 -0.01551 -0.01584 1.74412 A6 2.10798 0.00025 0.00000 0.00649 0.00668 2.11466 A7 1.77672 -0.00007 0.00000 0.00133 0.00153 1.77825 A8 2.00222 -0.00011 0.00000 -0.00177 -0.00197 2.00026 A9 2.09597 -0.00016 0.00000 -0.00261 -0.00241 2.09355 A10 1.71978 -0.00034 0.00000 0.00907 0.00868 1.72846 A11 2.11496 0.00010 0.00000 0.00131 0.00133 2.11629 A12 2.00276 -0.00014 0.00000 0.00008 -0.00006 2.00270 A13 2.11419 0.00034 0.00000 0.00046 0.00036 2.11455 A14 2.06856 -0.00028 0.00000 -0.00115 -0.00113 2.06743 A15 2.08745 -0.00003 0.00000 0.00016 0.00022 2.08767 A16 1.56024 0.00012 0.00000 0.00844 0.00840 1.56864 A17 1.58950 0.00046 0.00000 -0.00706 -0.00680 1.58270 A18 1.91981 -0.00028 0.00000 0.00400 0.00366 1.92347 A19 1.34342 0.00037 0.00000 0.02504 0.02527 1.36869 A20 1.35340 0.00042 0.00000 -0.02304 -0.02272 1.33068 A21 2.34779 -0.00022 0.00000 0.00589 0.00492 2.35271 A22 0.75865 0.00005 0.00000 0.00277 0.00280 0.76145 A23 1.99975 0.00084 0.00000 0.00712 0.00704 2.00678 A24 2.10259 -0.00035 0.00000 -0.00595 -0.00584 2.09675 A25 1.30383 -0.00020 0.00000 -0.01317 -0.01297 1.29086 A26 2.10104 -0.00053 0.00000 -0.00288 -0.00286 2.09818 A27 2.06250 0.00046 0.00000 -0.00939 -0.00958 2.05293 A28 1.69750 -0.00009 0.00000 0.02252 0.02250 1.71999 A29 1.91898 -0.00010 0.00000 -0.00281 -0.00367 1.91532 A30 1.57699 0.00075 0.00000 -0.00301 -0.00279 1.57420 A31 1.58572 0.00022 0.00000 0.01003 0.01053 1.59625 A32 2.09903 -0.00088 0.00000 -0.00523 -0.00510 2.09393 A33 2.09988 -0.00029 0.00000 -0.00407 -0.00411 2.09577 A34 1.74683 -0.00004 0.00000 -0.02199 -0.02233 1.72450 A35 1.99951 0.00088 0.00000 0.00833 0.00829 2.00780 A36 1.26212 0.00061 0.00000 0.01540 0.01560 1.27772 A37 2.05529 0.00007 0.00000 0.01326 0.01314 2.06844 D1 2.96983 -0.00011 0.00000 -0.00354 -0.00369 2.96614 D2 1.04027 0.00023 0.00000 0.00580 0.00553 1.04580 D3 -0.60778 -0.00056 0.00000 0.00674 0.00675 -0.60104 D4 -0.00075 -0.00005 0.00000 0.00450 0.00447 0.00371 D5 -1.93032 0.00029 0.00000 0.01384 0.01369 -1.91663 D6 2.70482 -0.00050 0.00000 0.01478 0.01490 2.71972 D7 -0.01243 0.00001 0.00000 0.00788 0.00791 -0.00452 D8 -2.98090 -0.00014 0.00000 0.01133 0.01147 -2.96943 D9 2.95991 -0.00003 0.00000 0.00009 0.00001 2.95992 D10 -0.00855 -0.00018 0.00000 0.00354 0.00356 -0.00499 D11 -0.82875 -0.00047 0.00000 -0.05581 -0.05567 -0.88442 D12 -2.96814 0.00018 0.00000 -0.04813 -0.04806 -3.01619 D13 1.31538 -0.00072 0.00000 -0.05654 -0.05644 1.25894 D14 -2.99454 -0.00005 0.00000 -0.04965 -0.04956 -3.04410 D15 1.14926 0.00060 0.00000 -0.04197 -0.04195 1.10731 D16 -0.85040 -0.00030 0.00000 -0.05038 -0.05033 -0.90074 D17 -2.93463 -0.00072 0.00000 -0.00453 -0.00430 -2.93893 D18 0.03199 -0.00060 0.00000 -0.00815 -0.00803 0.02396 D19 -1.02934 -0.00057 0.00000 -0.00607 -0.00587 -1.03521 D20 1.93728 -0.00045 0.00000 -0.00969 -0.00960 1.92768 D21 0.61932 -0.00011 0.00000 -0.00109 -0.00104 0.61829 D22 -2.69724 0.00001 0.00000 -0.00471 -0.00477 -2.70201 D23 3.10621 -0.00061 0.00000 -0.04900 -0.04903 3.05718 D24 -1.17734 0.00023 0.00000 -0.04173 -0.04188 -1.21922 D25 0.96995 -0.00022 0.00000 -0.04700 -0.04710 0.92285 D26 -0.08471 -0.00002 0.00000 0.06106 0.06098 -0.02373 D27 1.70733 0.00041 0.00000 0.05271 0.05246 1.75979 D28 -1.88822 -0.00009 0.00000 0.05238 0.05227 -1.83595 D29 0.39280 -0.00025 0.00000 0.04727 0.04694 0.43974 D30 -0.07382 0.00021 0.00000 0.08932 0.08951 0.01568 D31 1.71822 0.00065 0.00000 0.08097 0.08099 1.79920 D32 -1.87733 0.00014 0.00000 0.08064 0.08080 -1.79653 D33 0.40368 -0.00001 0.00000 0.07553 0.07548 0.47916 D34 -1.85795 0.00019 0.00000 0.05064 0.05082 -1.80713 D35 -0.06591 0.00062 0.00000 0.04229 0.04230 -0.02361 D36 2.62173 0.00012 0.00000 0.04196 0.04211 2.66384 D37 -1.38044 -0.00004 0.00000 0.03685 0.03679 -1.34366 D38 1.72476 0.00010 0.00000 0.05337 0.05340 1.77815 D39 -2.76639 0.00053 0.00000 0.04502 0.04488 -2.72151 D40 -0.07875 0.00003 0.00000 0.04469 0.04469 -0.03406 D41 2.20227 -0.00013 0.00000 0.03958 0.03936 2.24163 D42 -0.52294 -0.00009 0.00000 0.04836 0.04856 -0.47438 D43 1.26910 0.00035 0.00000 0.04001 0.04004 1.30914 D44 -2.32645 -0.00016 0.00000 0.03968 0.03985 -2.28660 D45 -0.04543 -0.00031 0.00000 0.03457 0.03453 -0.01091 Item Value Threshold Converged? Maximum Force 0.002126 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.121657 0.001800 NO RMS Displacement 0.026577 0.001200 NO Predicted change in Energy=-2.596555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087744 0.099830 0.169163 2 6 0 -0.053557 0.021251 1.543633 3 6 0 2.497371 -0.073961 0.326340 4 6 0 1.348011 0.050103 -0.431710 5 1 0 -0.779898 0.372173 -0.452582 6 1 0 1.426726 0.280463 -1.506261 7 1 0 3.481299 0.079535 -0.139417 8 1 0 -1.028131 0.226613 2.008341 9 6 0 2.306783 1.678934 1.510334 10 1 0 3.198220 1.385384 2.084165 11 1 0 2.506738 2.309609 0.632283 12 6 0 1.067300 1.709932 2.121378 13 1 0 0.967782 1.418995 3.178490 14 1 0 0.286298 2.390292 1.750119 15 1 0 0.622600 -0.600889 2.151614 16 1 0 2.512290 -0.678073 1.246276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383947 0.000000 3 C 2.420994 2.828092 0.000000 4 C 1.397066 2.422232 1.382411 0.000000 5 H 1.101608 2.153043 3.397977 2.152246 0.000000 6 H 2.152335 3.400041 2.151819 1.101781 2.447006 7 H 3.407616 3.915515 1.099366 2.153420 4.282699 8 H 2.154953 1.099054 3.917733 3.410433 2.477690 9 C 3.035860 2.884480 2.123866 2.709958 3.884362 10 H 3.872331 3.567505 2.389733 3.396451 4.825672 11 H 3.308948 3.552781 2.403142 2.753197 3.966430 12 C 2.713504 2.107546 2.906809 3.058118 3.439042 13 H 3.401575 2.381087 3.564172 3.879689 4.163521 14 H 2.790172 2.402184 3.603960 3.371067 3.171981 15 H 2.169606 1.101765 2.669091 2.761082 3.113790 16 H 2.764730 2.676013 1.100662 2.168277 3.850667 6 7 8 9 10 6 H 0.000000 7 H 2.475864 0.000000 8 H 4.287382 4.996944 0.000000 9 C 3.439487 2.580551 3.671362 0.000000 10 H 4.153336 2.594165 4.382984 1.100051 0.000000 11 H 3.139622 2.553139 4.327552 1.099412 1.854805 12 C 3.915652 3.687381 2.569794 1.382264 2.155815 13 H 4.842910 4.372691 2.602824 2.154817 2.484660 14 H 4.044250 4.372410 2.544780 2.155433 3.098503 15 H 3.847525 3.726119 1.852079 2.906081 3.253252 16 H 3.110258 1.852861 3.732797 2.380638 2.330325 11 12 13 14 15 11 H 0.000000 12 C 2.156154 0.000000 13 H 3.105600 1.100924 0.000000 14 H 2.487252 1.100313 1.856902 0.000000 15 H 3.785411 2.353415 2.292063 3.036685 0.000000 16 H 3.050125 2.925126 3.242938 3.824102 2.096788 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 -1.189114 0.800982 -0.288250 2 6 0 -0.253439 1.437858 0.508123 3 6 0 -0.506501 -1.378883 0.513895 4 6 0 -1.315382 -0.590356 -0.282972 5 1 0 -1.728060 1.374096 -1.059365 6 1 0 -1.953153 -1.062506 -1.047331 7 1 0 -0.485799 -2.468214 0.367151 8 1 0 -0.054409 2.510072 0.371508 9 6 0 1.385829 -0.806952 -0.262499 10 1 0 1.882872 -1.419283 0.504385 11 1 0 1.171125 -1.328825 -1.206034 12 6 0 1.514081 0.569200 -0.242251 13 1 0 2.096297 1.055666 0.555502 14 1 0 1.433413 1.144386 -1.176779 15 1 0 0.009522 1.045641 1.503565 16 1 0 -0.184649 -1.042124 1.511122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3802926 3.8590528 2.4543152 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 125.0042394940 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= 8.976680 Diff= 0.464D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.468870 Diff=-0.551D+01 RMSDP= 0.618D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.081829 Diff=-0.387D+00 RMSDP= 0.281D-02. It= 4 PL= 0.141D-02 DiagD=F ESCF= 3.025924 Diff=-0.559D-01 RMSDP= 0.407D-03. It= 5 PL= 0.581D-03 DiagD=F ESCF= 3.039557 Diff= 0.136D-01 RMSDP= 0.222D-03. It= 6 PL= 0.256D-03 DiagD=F ESCF= 3.039259 Diff=-0.299D-03 RMSDP= 0.243D-03. It= 7 PL= 0.740D-04 DiagD=F ESCF= 3.039017 Diff=-0.242D-03 RMSDP= 0.575D-04. It= 8 PL= 0.418D-04 DiagD=F ESCF= 3.039093 Diff= 0.764D-04 RMSDP= 0.433D-04. 3-point extrapolation. It= 9 PL= 0.255D-04 DiagD=F ESCF= 3.039084 Diff=-0.931D-05 RMSDP= 0.859D-04. It= 10 PL= 0.849D-04 DiagD=F ESCF= 3.039076 Diff=-0.813D-05 RMSDP= 0.541D-04. It= 11 PL= 0.311D-04 DiagD=F ESCF= 3.039091 Diff= 0.150D-04 RMSDP= 0.407D-04. It= 12 PL= 0.199D-04 DiagD=F ESCF= 3.039082 Diff=-0.820D-05 RMSDP= 0.900D-04. It= 13 PL= 0.404D-05 DiagD=F ESCF= 3.039057 Diff=-0.251D-04 RMSDP= 0.897D-05. 4-point extrapolation. It= 14 PL= 0.298D-05 DiagD=F ESCF= 3.039072 Diff= 0.146D-04 RMSDP= 0.683D-05. It= 15 PL= 0.446D-05 DiagD=F ESCF= 3.039072 Diff= 0.202D-06 RMSDP= 0.305D-04. It= 16 PL= 0.215D-05 DiagD=F ESCF= 3.039069 Diff=-0.342D-05 RMSDP= 0.394D-05. It= 17 PL= 0.136D-05 DiagD=F ESCF= 3.039071 Diff= 0.278D-05 RMSDP= 0.296D-05. 3-point extrapolation. It= 18 PL= 0.100D-05 DiagD=F ESCF= 3.039071 Diff=-0.435D-07 RMSDP= 0.704D-05. It= 19 PL= 0.385D-05 DiagD=F ESCF= 3.039071 Diff=-0.233D-07 RMSDP= 0.348D-05. It= 20 PL= 0.117D-05 DiagD=F ESCF= 3.039071 Diff= 0.456D-07 RMSDP= 0.263D-05. It= 21 PL= 0.871D-06 DiagD=F ESCF= 3.039071 Diff=-0.343D-07 RMSDP= 0.737D-05. It= 22 PL= 0.325D-06 DiagD=F ESCF= 3.039071 Diff=-0.157D-06 RMSDP= 0.216D-06. It= 23 PL= 0.182D-06 DiagD=F ESCF= 3.039071 Diff= 0.111D-06 RMSDP= 0.165D-06. 3-point extrapolation. It= 24 PL= 0.104D-06 DiagD=F ESCF= 3.039071 Diff=-0.140D-09 RMSDP= 0.298D-06. It= 25 PL= 0.341D-06 DiagD=F ESCF= 3.039071 Diff=-0.156D-09 RMSDP= 0.215D-06. It= 26 PL= 0.134D-06 DiagD=F ESCF= 3.039071 Diff= 0.289D-09 RMSDP= 0.160D-06. It= 27 PL= 0.936D-07 DiagD=F ESCF= 3.039071 Diff=-0.133D-09 RMSDP= 0.330D-06. It= 28 PL= 0.318D-07 DiagD=F ESCF= 3.039071 Diff=-0.354D-09 RMSDP= 0.415D-07. Energy= 0.111686003552 NIter= 29. Dipole moment= 0.214696 -0.019049 0.050013 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466099 -0.000275840 0.000803209 2 6 0.000771934 0.000191488 -0.000422796 3 6 0.000246399 0.000897888 0.000579569 4 6 -0.000918630 0.000332329 0.000377913 5 1 -0.000072293 -0.000218667 -0.000047402 6 1 -0.000042348 0.000197392 0.000003499 7 1 -0.000286684 -0.000200397 0.000114815 8 1 0.000136037 0.000305582 -0.000153624 9 6 0.002474615 -0.001128713 -0.001545882 10 1 -0.000095302 -0.000372841 0.000283281 11 1 -0.000320736 0.000594976 0.000107005 12 6 -0.002352543 -0.000504048 0.000542752 13 1 0.000424410 0.000672273 0.000067546 14 1 0.000184288 -0.000515713 -0.000317748 15 1 -0.000548834 -0.000437709 -0.000573709 16 1 -0.000066412 0.000462002 0.000181569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002474615 RMS 0.000693637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001443813 RMS 0.000286214 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 9 10 11 12 13 15 16 17 18 Eigenvalues --- -0.08560 0.00122 0.00990 0.01053 0.01171 Eigenvalues --- 0.01233 0.01404 0.02065 0.02394 0.02528 Eigenvalues --- 0.02746 0.03119 0.03403 0.03652 0.04247 Eigenvalues --- 0.04613 0.05191 0.06315 0.06744 0.07276 Eigenvalues --- 0.07397 0.08362 0.10166 0.10378 0.10427 Eigenvalues --- 0.11582 0.16553 0.18012 0.30039 0.31312 Eigenvalues --- 0.32389 0.34979 0.36416 0.36488 0.36998 Eigenvalues --- 0.38799 0.39905 0.40031 0.40834 0.41330 Eigenvalues --- 0.55609 0.858431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.08968 0.08559 0.00565 0.00191 0.56978 R6 R7 R8 R9 R10 1 -0.00290 -0.09743 -0.00956 0.46574 -0.00500 R11 R12 R13 R14 R15 1 0.00517 0.16227 0.00036 0.00197 -0.10053 R16 R17 R18 R19 A1 1 0.12158 -0.00046 0.00110 0.12689 0.03018 A2 A3 A4 A5 A6 1 0.00256 -0.03590 0.02842 -0.00373 0.07376 A7 A8 A9 A10 A11 1 -0.01149 -0.01634 0.04161 0.03265 0.07146 A12 A13 A14 A15 A16 1 -0.00645 0.02260 -0.03284 0.00598 -0.06222 A17 A18 A19 A20 A21 1 -0.03845 -0.03750 -0.05730 -0.04285 -0.04111 A22 A23 A24 A25 A26 1 -0.02966 -0.02613 0.05091 -0.06834 0.03074 A27 A28 A29 A30 A31 1 -0.06222 0.00297 -0.00122 -0.08607 -0.05957 A32 A33 A34 A35 A36 1 0.05258 0.02859 0.03781 -0.02127 -0.08907 A37 D1 D2 D3 D4 1 -0.08666 -0.03150 -0.02622 0.19927 -0.00714 D5 D6 D7 D8 D9 1 -0.00186 0.22363 0.00495 0.03208 -0.01539 D10 D11 D12 D13 D14 1 0.01174 0.03655 0.01634 0.04110 0.01125 D15 D16 D17 D18 D19 1 -0.00896 0.01580 0.12352 0.09224 -0.02414 D20 D21 D22 D23 D24 1 -0.05542 -0.17403 -0.20531 -0.00395 -0.03096 D25 D26 D27 D28 D29 1 -0.02382 0.00254 -0.08043 0.06403 0.00075 D30 D31 D32 D33 D34 1 0.01086 -0.07210 0.07236 0.00908 0.08066 D35 D36 D37 D38 D39 1 -0.00230 0.14215 0.07888 -0.05601 -0.13897 D40 D41 D42 D43 D44 1 0.00548 -0.05780 0.00400 -0.07896 0.06550 D45 1 0.00222 RFO step: Lambda0=1.738852114D-05 Lambda=-1.48175142D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01400566 RMS(Int)= 0.00013976 Iteration 2 RMS(Cart)= 0.00015520 RMS(Int)= 0.00004433 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61528 -0.00108 0.00000 -0.00413 -0.00411 2.61117 R2 2.64007 -0.00062 0.00000 0.00112 0.00112 2.64119 R3 2.08174 0.00003 0.00000 0.00041 0.00041 2.08215 R4 2.07691 -0.00013 0.00000 -0.00040 -0.00040 2.07651 R5 3.98269 -0.00059 0.00000 0.01770 0.01770 4.00039 R6 2.08203 -0.00036 0.00000 -0.00202 -0.00198 2.08006 R7 2.61238 0.00034 0.00000 -0.00139 -0.00140 2.61097 R8 2.07750 -0.00003 0.00000 -0.00064 -0.00062 2.07688 R9 4.01352 -0.00083 0.00000 -0.00770 -0.00774 4.00578 R10 2.07995 -0.00007 0.00000 0.00092 0.00097 2.08092 R11 2.08206 0.00003 0.00000 0.00010 0.00010 2.08217 R12 4.87653 -0.00037 0.00000 -0.00720 -0.00717 4.86937 R13 2.07880 0.00017 0.00000 0.00030 0.00030 2.07909 R14 2.07759 0.00020 0.00000 0.00034 0.00034 2.07793 R15 2.61210 0.00144 0.00000 0.00185 0.00184 2.61394 R16 4.49875 -0.00035 0.00000 -0.02330 -0.02334 4.47542 R17 2.08044 -0.00015 0.00000 -0.00151 -0.00151 2.07893 R18 2.07929 -0.00034 0.00000 -0.00160 -0.00160 2.07769 R19 4.44731 0.00032 0.00000 0.02704 0.02703 4.47434 A1 2.11441 0.00019 0.00000 0.00058 0.00064 2.11505 A2 2.08766 -0.00007 0.00000 0.00058 0.00055 2.08820 A3 2.06752 -0.00011 0.00000 -0.00120 -0.00124 2.06628 A4 2.09423 -0.00005 0.00000 -0.00005 -0.00017 2.09406 A5 1.74412 -0.00015 0.00000 -0.01046 -0.01054 1.73359 A6 2.11466 -0.00017 0.00000 0.00183 0.00188 2.11654 A7 1.77825 -0.00016 0.00000 -0.00741 -0.00737 1.77087 A8 2.00026 0.00013 0.00000 0.00321 0.00321 2.00346 A9 2.09355 0.00003 0.00000 0.00119 0.00115 2.09470 A10 1.72846 -0.00024 0.00000 0.00549 0.00542 1.73388 A11 2.11629 -0.00002 0.00000 0.00039 0.00042 2.11671 A12 2.00270 -0.00009 0.00000 -0.00043 -0.00041 2.00228 A13 2.11455 0.00022 0.00000 0.00024 0.00026 2.11481 A14 2.06743 -0.00012 0.00000 -0.00084 -0.00086 2.06657 A15 2.08767 -0.00008 0.00000 0.00047 0.00047 2.08814 A16 1.56864 0.00009 0.00000 0.00449 0.00449 1.57313 A17 1.58270 0.00031 0.00000 0.00646 0.00649 1.58919 A18 1.92347 -0.00031 0.00000 -0.00674 -0.00681 1.91666 A19 1.36869 0.00017 0.00000 0.01107 0.01113 1.37982 A20 1.33068 0.00030 0.00000 0.00098 0.00102 1.33169 A21 2.35271 -0.00032 0.00000 -0.00684 -0.00700 2.34571 A22 0.76145 0.00002 0.00000 0.00220 0.00222 0.76367 A23 2.00678 0.00030 0.00000 0.00511 0.00509 2.01187 A24 2.09675 -0.00001 0.00000 -0.00226 -0.00223 2.09452 A25 1.29086 -0.00004 0.00000 -0.00576 -0.00576 1.28510 A26 2.09818 -0.00028 0.00000 -0.00393 -0.00393 2.09425 A27 2.05293 0.00033 0.00000 0.00754 0.00749 2.06042 A28 1.71999 -0.00020 0.00000 0.00054 0.00057 1.72056 A29 1.91532 0.00004 0.00000 0.00586 0.00572 1.92104 A30 1.57420 0.00021 0.00000 -0.00344 -0.00339 1.57081 A31 1.59625 -0.00008 0.00000 -0.01334 -0.01325 1.58300 A32 2.09393 -0.00020 0.00000 0.00172 0.00169 2.09563 A33 2.09577 -0.00006 0.00000 -0.00037 -0.00035 2.09542 A34 1.72450 0.00000 0.00000 -0.00179 -0.00183 1.72267 A35 2.00780 0.00020 0.00000 0.00334 0.00329 2.01109 A36 1.27772 0.00030 0.00000 0.00744 0.00746 1.28518 A37 2.06844 -0.00016 0.00000 -0.01360 -0.01369 2.05474 D1 2.96614 -0.00014 0.00000 -0.02025 -0.02031 2.94583 D2 1.04580 0.00017 0.00000 -0.00409 -0.00418 1.04162 D3 -0.60104 -0.00034 0.00000 -0.00585 -0.00587 -0.60691 D4 0.00371 -0.00020 0.00000 -0.01982 -0.01983 -0.01612 D5 -1.91663 0.00011 0.00000 -0.00365 -0.00370 -1.92033 D6 2.71972 -0.00040 0.00000 -0.00542 -0.00539 2.71433 D7 -0.00452 -0.00003 0.00000 0.00755 0.00757 0.00305 D8 -2.96943 -0.00014 0.00000 0.00836 0.00842 -2.96101 D9 2.95992 0.00003 0.00000 0.00730 0.00727 2.96718 D10 -0.00499 -0.00008 0.00000 0.00811 0.00812 0.00313 D11 -0.88442 -0.00011 0.00000 -0.02282 -0.02285 -0.90727 D12 -3.01619 0.00001 0.00000 -0.02457 -0.02455 -3.04075 D13 1.25894 -0.00020 0.00000 -0.02761 -0.02763 1.23131 D14 -3.04410 0.00005 0.00000 -0.01629 -0.01635 -3.06045 D15 1.10731 0.00017 0.00000 -0.01804 -0.01806 1.08926 D16 -0.90074 -0.00004 0.00000 -0.02108 -0.02114 -0.92187 D17 -2.93893 -0.00042 0.00000 -0.01385 -0.01378 -2.95270 D18 0.02396 -0.00031 0.00000 -0.01480 -0.01477 0.00919 D19 -1.03521 -0.00028 0.00000 -0.00964 -0.00957 -1.04477 D20 1.92768 -0.00017 0.00000 -0.01059 -0.01056 1.91713 D21 0.61829 -0.00016 0.00000 -0.01696 -0.01692 0.60136 D22 -2.70201 -0.00006 0.00000 -0.01791 -0.01792 -2.71992 D23 3.05718 -0.00028 0.00000 -0.02229 -0.02231 3.03487 D24 -1.21922 0.00002 0.00000 -0.01710 -0.01710 -1.23632 D25 0.92285 -0.00023 0.00000 -0.02023 -0.02024 0.90261 D26 -0.02373 -0.00003 0.00000 0.02694 0.02695 0.00322 D27 1.75979 0.00016 0.00000 0.02739 0.02736 1.78715 D28 -1.83595 0.00007 0.00000 0.03998 0.03997 -1.79598 D29 0.43974 -0.00018 0.00000 0.01978 0.01974 0.45948 D30 0.01568 0.00008 0.00000 0.03670 0.03668 0.05237 D31 1.79920 0.00027 0.00000 0.03715 0.03709 1.83630 D32 -1.79653 0.00018 0.00000 0.04974 0.04970 -1.74683 D33 0.47916 -0.00007 0.00000 0.02954 0.02947 0.50863 D34 -1.80713 0.00008 0.00000 0.02696 0.02699 -1.78014 D35 -0.02361 0.00027 0.00000 0.02740 0.02740 0.00379 D36 2.66384 0.00019 0.00000 0.03999 0.04001 2.70385 D37 -1.34366 -0.00007 0.00000 0.01979 0.01978 -1.32388 D38 1.77815 0.00000 0.00000 0.02848 0.02850 1.80665 D39 -2.72151 0.00019 0.00000 0.02893 0.02891 -2.69260 D40 -0.03406 0.00011 0.00000 0.04152 0.04152 0.00746 D41 2.24163 -0.00015 0.00000 0.02131 0.02129 2.26291 D42 -0.47438 -0.00008 0.00000 0.02057 0.02062 -0.45376 D43 1.30914 0.00011 0.00000 0.02101 0.02103 1.33017 D44 -2.28660 0.00002 0.00000 0.03360 0.03364 -2.25296 D45 -0.01091 -0.00023 0.00000 0.01340 0.01341 0.00250 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.073296 0.001800 NO RMS Displacement 0.014013 0.001200 NO Predicted change in Energy=-6.749096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083479 0.094205 0.175093 2 6 0 -0.053882 0.009748 1.547425 3 6 0 2.494533 -0.067925 0.323314 4 6 0 1.342952 0.057595 -0.429754 5 1 0 -0.787592 0.361613 -0.444381 6 1 0 1.416766 0.300437 -1.501959 7 1 0 3.477126 0.082770 -0.145394 8 1 0 -1.024353 0.223679 2.016332 9 6 0 2.318116 1.676100 1.515233 10 1 0 3.197590 1.368344 2.100274 11 1 0 2.532348 2.315793 0.646899 12 6 0 1.069920 1.713180 2.110195 13 1 0 0.955752 1.438596 3.169366 14 1 0 0.289215 2.376683 1.711332 15 1 0 0.623937 -0.611775 2.152284 16 1 0 2.511669 -0.668850 1.245908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381773 0.000000 3 C 2.421041 2.828233 0.000000 4 C 1.397660 2.421296 1.381668 0.000000 5 H 1.101825 2.151611 3.397971 2.152175 0.000000 6 H 2.152369 3.397948 2.151487 1.101837 2.445691 7 H 3.408766 3.916501 1.099037 2.153182 4.284269 8 H 2.152723 1.098842 3.915853 3.408086 2.475922 9 C 3.048273 2.898989 2.119768 2.711729 3.900434 10 H 3.876524 3.567001 2.390553 3.399821 4.834299 11 H 3.339913 3.580137 2.405878 2.770073 4.003962 12 C 2.709016 2.116913 2.897379 3.044150 3.435541 13 H 3.396162 2.385720 3.568959 3.874371 4.154312 14 H 2.758996 2.397282 3.572972 3.327578 3.141197 15 H 2.167899 1.100720 2.672085 2.762601 3.111682 16 H 2.761341 2.670854 1.101174 2.168286 3.847603 6 7 8 9 10 6 H 0.000000 7 H 2.476435 0.000000 8 H 4.282911 4.995620 0.000000 9 C 3.436324 2.576758 3.678685 0.000000 10 H 4.157865 2.602664 4.375169 1.100209 0.000000 11 H 3.150202 2.550828 4.347690 1.099594 1.858091 12 C 3.894073 3.679750 2.571653 1.383239 2.155456 13 H 4.830032 4.379865 2.593516 2.156061 2.484699 14 H 3.988409 4.344219 2.540455 2.155391 3.102687 15 H 3.848922 3.728593 1.852923 2.917267 3.247656 16 H 3.112732 1.852771 3.727413 2.368289 2.313134 11 12 13 14 15 11 H 0.000000 12 C 2.154780 0.000000 13 H 3.101285 1.100124 0.000000 14 H 2.483620 1.099467 1.857455 0.000000 15 H 3.805112 2.367718 2.312699 3.039302 0.000000 16 H 3.044230 2.915425 3.249908 3.798841 2.094829 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 1.259272 -0.691634 -0.285663 2 6 0 0.391190 -1.411753 0.512559 3 6 0 0.375532 1.416437 0.512134 4 6 0 1.250361 0.705997 -0.287212 5 1 0 1.851503 -1.212592 -1.055003 6 1 0 1.833413 1.233029 -1.059437 7 1 0 0.257507 2.499883 0.370364 8 1 0 0.283285 -2.495670 0.367878 9 6 0 -1.461038 0.683398 -0.251464 10 1 0 -2.007509 1.228195 0.532773 11 1 0 -1.314038 1.235379 -1.191046 12 6 0 -1.449535 -0.699792 -0.253052 13 1 0 -1.989422 -1.256432 0.527297 14 1 0 -1.286504 -1.248089 -1.191998 15 1 0 0.094611 -1.047208 1.507914 16 1 0 0.082463 1.047586 1.507445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762961 3.8611641 2.4552564 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 125.0188301080 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= 100.891303 Diff= 0.966D+02 RMSDP= 0.243D+00. It= 2 PL= 0.443D-01 DiagD=T ESCF= 19.991304 Diff=-0.809D+02 RMSDP= 0.456D-01. It= 3 PL= 0.249D-01 DiagD=F ESCF= 6.016220 Diff=-0.140D+02 RMSDP= 0.422D-01. It= 4 PL= 0.659D-02 DiagD=F ESCF= -0.901071 Diff=-0.692D+01 RMSDP= 0.707D-02. It= 5 PL= 0.514D-02 DiagD=F ESCF= 3.112950 Diff= 0.401D+01 RMSDP= 0.333D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050398 Diff=-0.626D-01 RMSDP= 0.175D-02. It= 7 PL= 0.514D-03 DiagD=F ESCF= 3.037034 Diff=-0.134D-01 RMSDP= 0.566D-03. It= 8 PL= 0.213D-03 DiagD=F ESCF= 3.039210 Diff= 0.218D-02 RMSDP= 0.385D-03. It= 9 PL= 0.142D-03 DiagD=F ESCF= 3.038521 Diff=-0.689D-03 RMSDP= 0.706D-03. It= 10 PL= 0.760D-04 DiagD=F ESCF= 3.036955 Diff=-0.157D-02 RMSDP= 0.132D-03. It= 11 PL= 0.316D-04 DiagD=F ESCF= 3.037737 Diff= 0.782D-03 RMSDP= 0.704D-04. It= 12 PL= 0.186D-04 DiagD=F ESCF= 3.037714 Diff=-0.239D-04 RMSDP= 0.106D-03. It= 13 PL= 0.150D-04 DiagD=F ESCF= 3.037675 Diff=-0.385D-04 RMSDP= 0.277D-04. 4-point extrapolation. It= 14 PL= 0.627D-05 DiagD=F ESCF= 3.037688 Diff= 0.134D-04 RMSDP= 0.175D-04. It= 15 PL= 0.762D-05 DiagD=F ESCF= 3.037688 Diff=-0.600D-06 RMSDP= 0.698D-04. It= 16 PL= 0.321D-05 DiagD=F ESCF= 3.037673 Diff=-0.153D-04 RMSDP= 0.471D-05. It= 17 PL= 0.817D-05 DiagD=F ESCF= 3.037686 Diff= 0.132D-04 RMSDP= 0.721D-05. It= 18 PL= 0.265D-05 DiagD=F ESCF= 3.037686 Diff=-0.228D-06 RMSDP= 0.885D-05. 3-point extrapolation. It= 19 PL= 0.120D-05 DiagD=F ESCF= 3.037685 Diff=-0.272D-06 RMSDP= 0.297D-05. It= 20 PL= 0.119D-05 DiagD=F ESCF= 3.037685 Diff= 0.747D-07 RMSDP= 0.162D-05. It= 21 PL= 0.439D-06 DiagD=F ESCF= 3.037685 Diff=-0.410D-07 RMSDP= 0.174D-05. It= 22 PL= 0.271D-06 DiagD=F ESCF= 3.037685 Diff=-0.115D-07 RMSDP= 0.697D-06. 4-point extrapolation. It= 23 PL= 0.173D-06 DiagD=F ESCF= 3.037685 Diff= 0.102D-08 RMSDP= 0.484D-06. It= 24 PL= 0.299D-06 DiagD=F ESCF= 3.037685 Diff=-0.391D-08 RMSDP= 0.196D-05. It= 25 PL= 0.102D-06 DiagD=F ESCF= 3.037685 Diff=-0.102D-07 RMSDP= 0.214D-06. It= 26 PL= 0.274D-06 DiagD=F ESCF= 3.037685 Diff= 0.124D-07 RMSDP= 0.274D-06. It= 27 PL= 0.103D-06 DiagD=F ESCF= 3.037685 Diff=-0.336D-09 RMSDP= 0.367D-06. It= 28 PL= 0.471D-07 DiagD=F ESCF= 3.037685 Diff=-0.453D-09 RMSDP= 0.111D-06. It= 29 PL= 0.304D-07 DiagD=F ESCF= 3.037685 Diff= 0.133D-09 RMSDP= 0.696D-07. Energy= 0.111635064936 NIter= 30. Dipole moment= -0.215012 -0.002292 0.049790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220278 0.000011772 -0.000434483 2 6 0.000015661 0.000002517 0.000099542 3 6 0.000360384 0.000120590 0.000326303 4 6 -0.000341213 -0.000084028 0.000053332 5 1 0.000010004 0.000058120 0.000004041 6 1 -0.000039742 -0.000088649 -0.000004895 7 1 -0.000116195 -0.000006631 0.000039159 8 1 -0.000115132 -0.000224209 0.000014948 9 6 -0.000356725 -0.000105988 0.000187519 10 1 -0.000026220 0.000108331 0.000060370 11 1 -0.000025326 -0.000169077 -0.000096177 12 6 0.000155610 -0.000081859 -0.000064809 13 1 0.000213324 0.000097296 0.000135257 14 1 0.000111280 0.000377547 -0.000010975 15 1 -0.000028914 -0.000079124 -0.000011253 16 1 -0.000037072 0.000063393 -0.000297880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434483 RMS 0.000165175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000344605 RMS 0.000094291 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 9 10 11 12 17 18 19 Eigenvalues --- -0.08516 0.00008 0.01019 0.01087 0.01209 Eigenvalues --- 0.01236 0.01397 0.02067 0.02450 0.02524 Eigenvalues --- 0.02749 0.03078 0.03397 0.03678 0.04305 Eigenvalues --- 0.04648 0.05192 0.06323 0.06745 0.07274 Eigenvalues --- 0.07408 0.08370 0.10158 0.10377 0.10423 Eigenvalues --- 0.11587 0.16554 0.18014 0.30048 0.31301 Eigenvalues --- 0.32404 0.34987 0.36416 0.36488 0.36999 Eigenvalues --- 0.38801 0.39911 0.40032 0.40839 0.41332 Eigenvalues --- 0.55697 0.858531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.08900 0.08581 0.00556 0.00192 0.56889 R6 R7 R8 R9 R10 1 -0.00396 -0.09812 -0.00961 0.46738 -0.00415 R11 R12 R13 R14 R15 1 0.00513 0.16383 0.00024 0.00185 -0.10184 R16 R17 R18 R19 A1 1 0.12273 -0.00045 0.00116 0.12662 0.03033 A2 A3 A4 A5 A6 1 0.00243 -0.03585 0.02756 -0.00267 0.07232 A7 A8 A9 A10 A11 1 -0.01107 -0.01702 0.04125 0.03236 0.07050 A12 A13 A14 A15 A16 1 -0.00615 0.02232 -0.03271 0.00619 -0.06263 A17 A18 A19 A20 A21 1 -0.03793 -0.03761 -0.05688 -0.04302 -0.04164 A22 A23 A24 A25 A26 1 -0.02989 -0.02583 0.05115 -0.06753 0.03066 A27 A28 A29 A30 A31 1 -0.06312 0.00332 -0.00090 -0.08548 -0.05970 A32 A33 A34 A35 A36 1 0.05198 0.02872 0.03726 -0.02284 -0.08928 A37 D1 D2 D3 D4 1 -0.08515 -0.03122 -0.02630 0.20001 -0.00735 D5 D6 D7 D8 D9 1 -0.00243 0.22389 0.00542 0.03195 -0.01443 D10 D11 D12 D13 D14 1 0.01210 0.03566 0.01617 0.04050 0.01070 D15 D16 D17 D18 D19 1 -0.00879 0.01554 0.12427 0.09356 -0.02370 D20 D21 D22 D23 D24 1 -0.05441 -0.17337 -0.20408 -0.00434 -0.03194 D25 D26 D27 D28 D29 1 -0.02458 0.00149 -0.08076 0.06286 0.00087 D30 D31 D32 D33 D34 1 0.01057 -0.07169 0.07193 0.00994 0.08006 D35 D36 D37 D38 D39 1 -0.00219 0.14142 0.07943 -0.05631 -0.13856 D40 D41 D42 D43 D44 1 0.00505 -0.05694 0.00452 -0.07774 0.06588 D45 1 0.00389 RFO step: Lambda0=6.300416043D-09 Lambda=-2.98886702D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.02715507 RMS(Int)= 0.00054567 Iteration 2 RMS(Cart)= 0.00059764 RMS(Int)= 0.00022961 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61117 0.00026 0.00000 0.00126 0.00143 2.61261 R2 2.64119 -0.00029 0.00000 -0.00129 -0.00101 2.64019 R3 2.08215 0.00000 0.00000 0.00004 0.00004 2.08219 R4 2.07651 0.00006 0.00000 0.00047 0.00047 2.07698 R5 4.00039 0.00030 0.00000 0.00431 0.00425 4.00463 R6 2.08006 -0.00003 0.00000 0.00138 0.00150 2.08156 R7 2.61097 0.00016 0.00000 0.00105 0.00117 2.61214 R8 2.07688 -0.00012 0.00000 -0.00029 -0.00010 2.07678 R9 4.00578 -0.00003 0.00000 0.00156 0.00119 4.00697 R10 2.08092 -0.00020 0.00000 -0.00173 -0.00157 2.07935 R11 2.08217 -0.00002 0.00000 0.00023 0.00023 2.08240 R12 4.86937 -0.00002 0.00000 -0.00495 -0.00488 4.86448 R13 2.07909 -0.00002 0.00000 -0.00023 -0.00023 2.07886 R14 2.07793 -0.00003 0.00000 -0.00002 -0.00002 2.07791 R15 2.61394 -0.00034 0.00000 -0.00239 -0.00267 2.61127 R16 4.47542 -0.00004 0.00000 -0.00145 -0.00151 4.47391 R17 2.07893 0.00008 0.00000 0.00070 0.00070 2.07963 R18 2.07769 0.00015 0.00000 0.00074 0.00074 2.07843 R19 4.47434 0.00011 0.00000 0.00075 0.00073 4.47507 A1 2.11505 -0.00005 0.00000 -0.00098 -0.00107 2.11398 A2 2.08820 0.00002 0.00000 -0.00041 -0.00037 2.08783 A3 2.06628 0.00003 0.00000 0.00098 0.00102 2.06730 A4 2.09406 -0.00002 0.00000 0.00252 0.00266 2.09671 A5 1.73359 0.00005 0.00000 -0.00553 -0.00585 1.72774 A6 2.11654 0.00005 0.00000 0.00108 0.00127 2.11781 A7 1.77087 0.00014 0.00000 0.01043 0.01061 1.78149 A8 2.00346 -0.00006 0.00000 -0.00475 -0.00501 1.99845 A9 2.09470 -0.00003 0.00000 -0.00190 -0.00168 2.09302 A10 1.73388 0.00004 0.00000 0.00779 0.00731 1.74119 A11 2.11671 -0.00009 0.00000 -0.00178 -0.00175 2.11496 A12 2.00228 0.00007 0.00000 0.00237 0.00221 2.00449 A13 2.11481 0.00000 0.00000 0.00195 0.00180 2.11661 A14 2.06657 -0.00004 0.00000 -0.00135 -0.00130 2.06527 A15 2.08814 0.00004 0.00000 -0.00054 -0.00046 2.08768 A16 1.57313 -0.00002 0.00000 0.00712 0.00705 1.58017 A17 1.58919 -0.00008 0.00000 -0.02537 -0.02510 1.56409 A18 1.91666 0.00014 0.00000 0.01206 0.01171 1.92836 A19 1.37982 0.00000 0.00000 0.02597 0.02610 1.40591 A20 1.33169 -0.00006 0.00000 -0.04168 -0.04127 1.29043 A21 2.34571 0.00011 0.00000 0.01022 0.00901 2.35472 A22 0.76367 -0.00004 0.00000 0.00085 0.00087 0.76454 A23 2.01187 0.00004 0.00000 0.00130 0.00123 2.01310 A24 2.09452 -0.00005 0.00000 -0.00213 -0.00207 2.09245 A25 1.28510 0.00002 0.00000 -0.01253 -0.01227 1.27283 A26 2.09425 0.00000 0.00000 0.00316 0.00322 2.09747 A27 2.06042 -0.00012 0.00000 -0.03100 -0.03124 2.02918 A28 1.72056 0.00011 0.00000 0.03323 0.03316 1.75372 A29 1.92104 -0.00012 0.00000 -0.01156 -0.01244 1.90860 A30 1.57081 0.00014 0.00000 -0.00192 -0.00174 1.56907 A31 1.58300 0.00015 0.00000 0.02239 0.02291 1.60591 A32 2.09563 -0.00010 0.00000 -0.00291 -0.00274 2.09288 A33 2.09542 -0.00008 0.00000 -0.00386 -0.00391 2.09151 A34 1.72267 -0.00007 0.00000 -0.03204 -0.03246 1.69022 A35 2.01109 0.00012 0.00000 0.00377 0.00368 2.01478 A36 1.28518 0.00009 0.00000 0.01559 0.01588 1.30106 A37 2.05474 0.00013 0.00000 0.02791 0.02786 2.08261 D1 2.94583 0.00015 0.00000 0.01834 0.01823 2.96406 D2 1.04162 -0.00003 0.00000 0.00844 0.00826 1.04988 D3 -0.60691 0.00002 0.00000 0.01400 0.01400 -0.59291 D4 -0.01612 0.00014 0.00000 0.02091 0.02089 0.00478 D5 -1.92033 -0.00005 0.00000 0.01101 0.01092 -1.90940 D6 2.71433 0.00001 0.00000 0.01657 0.01666 2.73099 D7 0.00305 0.00000 0.00000 0.00501 0.00504 0.00808 D8 -2.96101 -0.00002 0.00000 0.00469 0.00483 -2.95619 D9 2.96718 0.00001 0.00000 0.00233 0.00227 2.96945 D10 0.00313 -0.00001 0.00000 0.00202 0.00206 0.00518 D11 -0.90727 0.00002 0.00000 -0.05237 -0.05207 -0.95934 D12 -3.04075 0.00010 0.00000 -0.04571 -0.04558 -3.08632 D13 1.23131 -0.00003 0.00000 -0.04958 -0.04945 1.18186 D14 -3.06045 -0.00002 0.00000 -0.05658 -0.05635 -3.11680 D15 1.08926 0.00006 0.00000 -0.04992 -0.04986 1.03940 D16 -0.92187 -0.00007 0.00000 -0.05379 -0.05374 -0.97561 D17 -2.95270 -0.00003 0.00000 0.01167 0.01190 -2.94080 D18 0.00919 -0.00002 0.00000 0.01191 0.01204 0.02123 D19 -1.04477 0.00004 0.00000 0.01167 0.01188 -1.03290 D20 1.91713 0.00005 0.00000 0.01191 0.01201 1.92914 D21 0.60136 0.00010 0.00000 0.01482 0.01484 0.61621 D22 -2.71992 0.00010 0.00000 0.01506 0.01498 -2.70494 D23 3.03487 -0.00003 0.00000 -0.05160 -0.05166 2.98321 D24 -1.23632 0.00001 0.00000 -0.05044 -0.05060 -1.28692 D25 0.90261 0.00001 0.00000 -0.05509 -0.05528 0.84733 D26 0.00322 -0.00001 0.00000 0.06191 0.06183 0.06505 D27 1.78715 0.00004 0.00000 0.05029 0.05004 1.83719 D28 -1.79598 -0.00008 0.00000 0.04346 0.04338 -1.75260 D29 0.45948 -0.00003 0.00000 0.05021 0.04990 0.50938 D30 0.05237 -0.00001 0.00000 0.09492 0.09511 0.14748 D31 1.83630 0.00004 0.00000 0.08330 0.08332 1.91962 D32 -1.74683 -0.00008 0.00000 0.07647 0.07666 -1.67017 D33 0.50863 -0.00003 0.00000 0.08321 0.08318 0.59181 D34 -1.78014 -0.00005 0.00000 0.04596 0.04612 -1.73402 D35 0.00379 0.00000 0.00000 0.03434 0.03433 0.03812 D36 2.70385 -0.00012 0.00000 0.02751 0.02767 2.73152 D37 -1.32388 -0.00006 0.00000 0.03425 0.03419 -1.28969 D38 1.80665 -0.00003 0.00000 0.03971 0.03971 1.84636 D39 -2.69260 0.00003 0.00000 0.02808 0.02792 -2.66468 D40 0.00746 -0.00010 0.00000 0.02125 0.02126 0.02871 D41 2.26291 -0.00004 0.00000 0.02800 0.02778 2.29069 D42 -0.45376 0.00004 0.00000 0.05000 0.05019 -0.40356 D43 1.33017 0.00009 0.00000 0.03838 0.03841 1.36858 D44 -2.25296 -0.00003 0.00000 0.03155 0.03174 -2.22121 D45 0.00250 0.00002 0.00000 0.03829 0.03827 0.04077 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.095386 0.001800 NO RMS Displacement 0.027189 0.001200 NO Predicted change in Energy=-1.551833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080404 0.088780 0.181242 2 6 0 -0.044631 0.003421 1.555459 3 6 0 2.494739 -0.060432 0.309515 4 6 0 1.335091 0.061859 -0.432761 5 1 0 -0.797656 0.351736 -0.430259 6 1 0 1.398210 0.309777 -1.504613 7 1 0 3.470682 0.109316 -0.166388 8 1 0 -1.015869 0.192545 2.033928 9 6 0 2.320345 1.661052 1.535146 10 1 0 3.173815 1.327028 2.143593 11 1 0 2.576151 2.292412 0.671996 12 6 0 1.059472 1.729464 2.096359 13 1 0 0.918077 1.484313 3.159840 14 1 0 0.302221 2.397740 1.660856 15 1 0 0.650991 -0.602342 2.157531 16 1 0 2.525536 -0.676477 1.220723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382532 0.000000 3 C 2.422340 2.829285 0.000000 4 C 1.397127 2.420758 1.382285 0.000000 5 H 1.101848 2.152080 3.399561 2.152358 0.000000 6 H 2.151176 3.397012 2.151858 1.101960 2.444960 7 H 3.408116 3.915788 1.098983 2.152662 4.283352 8 H 2.155233 1.099092 3.919434 3.410080 2.478946 9 C 3.053266 2.888125 2.120399 2.720441 3.911400 10 H 3.866946 3.529339 2.397922 3.408688 4.832027 11 H 3.365351 3.590054 2.381994 2.781381 4.045215 12 C 2.705198 2.119161 2.908011 3.041927 3.425034 13 H 3.394298 2.386186 3.605059 3.886394 4.137062 14 H 2.751319 2.421607 3.560318 3.302482 3.125479 15 H 2.170010 1.101513 2.666127 2.760212 3.115366 16 H 2.764925 2.679565 1.100345 2.167096 3.850528 6 7 8 9 10 6 H 0.000000 7 H 2.475110 0.000000 8 H 4.285183 4.997745 0.000000 9 C 3.452015 2.574175 3.679078 0.000000 10 H 4.182939 2.628110 4.341950 1.100087 0.000000 11 H 3.171121 2.503793 4.378003 1.099582 1.858700 12 C 3.885519 3.682232 2.583226 1.381825 2.152819 13 H 4.833962 4.412505 2.583890 2.153421 2.479083 14 H 3.947274 4.314492 2.596041 2.152054 3.102501 15 H 3.847285 3.722594 1.850823 2.880461 3.176051 16 H 3.109826 1.853334 3.736047 2.367490 2.299128 11 12 13 14 15 11 H 0.000000 12 C 2.155467 0.000000 13 H 3.097032 1.100493 0.000000 14 H 2.481874 1.099857 1.860264 0.000000 15 H 3.780563 2.368104 2.330254 3.060852 0.000000 16 H 3.019597 2.950362 3.318601 3.819379 2.096908 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 1.245730 -0.719989 -0.278091 2 6 0 0.358474 -1.412902 0.524431 3 6 0 0.407867 1.415838 0.499060 4 6 0 1.266173 0.676905 -0.293406 5 1 0 1.827526 -1.261822 -1.040979 6 1 0 1.860008 1.182728 -1.071749 7 1 0 0.306757 2.498038 0.336634 8 1 0 0.238181 -2.498777 0.404394 9 6 0 -1.453326 0.706560 -0.228248 10 1 0 -1.981258 1.228766 0.583404 11 1 0 -1.308333 1.291348 -1.148075 12 6 0 -1.459083 -0.674400 -0.276784 13 1 0 -2.021484 -1.247648 0.475662 14 1 0 -1.291123 -1.188971 -1.234224 15 1 0 0.054829 -1.025812 1.509972 16 1 0 0.119885 1.070075 1.503188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774585 3.8558537 2.4534559 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 124.9944611836 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= 8.810093 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.433717 Diff=-0.538D+01 RMSDP= 0.585D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.074074 Diff=-0.360D+00 RMSDP= 0.246D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.028144 Diff=-0.459D-01 RMSDP= 0.265D-03. It= 5 PL= 0.562D-03 DiagD=F ESCF= 3.040098 Diff= 0.120D-01 RMSDP= 0.145D-03. It= 6 PL= 0.246D-03 DiagD=F ESCF= 3.039973 Diff=-0.125D-03 RMSDP= 0.168D-03. It= 7 PL= 0.680D-04 DiagD=F ESCF= 3.039860 Diff=-0.112D-03 RMSDP= 0.466D-04. It= 8 PL= 0.389D-04 DiagD=F ESCF= 3.039891 Diff= 0.302D-04 RMSDP= 0.352D-04. 3-point extrapolation. It= 9 PL= 0.236D-04 DiagD=F ESCF= 3.039884 Diff=-0.612D-05 RMSDP= 0.690D-04. It= 10 PL= 0.781D-04 DiagD=F ESCF= 3.039879 Diff=-0.558D-05 RMSDP= 0.442D-04. It= 11 PL= 0.289D-04 DiagD=F ESCF= 3.039889 Diff= 0.102D-04 RMSDP= 0.333D-04. It= 12 PL= 0.184D-04 DiagD=F ESCF= 3.039884 Diff=-0.548D-05 RMSDP= 0.719D-04. 3-point extrapolation. It= 13 PL= 0.298D-05 DiagD=F ESCF= 3.039868 Diff=-0.161D-04 RMSDP= 0.770D-05. It= 14 PL= 0.224D-05 DiagD=F ESCF= 3.039878 Diff= 0.102D-04 RMSDP= 0.565D-05. It= 15 PL= 0.152D-05 DiagD=F ESCF= 3.039876 Diff=-0.127D-05 RMSDP= 0.122D-04. It= 16 PL= 0.699D-06 DiagD=F ESCF= 3.039876 Diff=-0.466D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.468D-06 DiagD=F ESCF= 3.039876 Diff= 0.266D-06 RMSDP= 0.989D-06. It= 18 PL= 0.423D-06 DiagD=F ESCF= 3.039876 Diff= 0.159D-07 RMSDP= 0.983D-05. It= 19 PL= 0.921D-06 DiagD=F ESCF= 3.039876 Diff=-0.253D-06 RMSDP= 0.171D-05. It= 20 PL= 0.638D-06 DiagD=F ESCF= 3.039876 Diff= 0.245D-06 RMSDP= 0.129D-05. 3-point extrapolation. It= 21 PL= 0.442D-06 DiagD=F ESCF= 3.039876 Diff=-0.821D-08 RMSDP= 0.334D-05. It= 22 PL= 0.175D-05 DiagD=F ESCF= 3.039876 Diff=-0.360D-08 RMSDP= 0.149D-05. It= 23 PL= 0.503D-06 DiagD=F ESCF= 3.039876 Diff= 0.720D-08 RMSDP= 0.112D-05. It= 24 PL= 0.356D-06 DiagD=F ESCF= 3.039876 Diff=-0.624D-08 RMSDP= 0.314D-05. It= 25 PL= 0.334D-07 DiagD=F ESCF= 3.039876 Diff=-0.285D-07 RMSDP= 0.866D-07. Energy= 0.111715583460 NIter= 26. Dipole moment= -0.215487 -0.000953 0.049039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291106 -0.000027144 0.001334494 2 6 0.000030994 -0.000144296 -0.000276903 3 6 -0.000689585 -0.000452380 -0.000536383 4 6 0.000782695 0.000258297 -0.000072670 5 1 0.000027480 -0.000200232 -0.000004959 6 1 0.000050681 0.000045949 0.000034436 7 1 0.000013140 -0.000278860 0.000063778 8 1 0.000194740 0.000466695 -0.000310345 9 6 0.001128023 0.000272801 -0.000810764 10 1 0.000205699 0.000268702 0.000042309 11 1 -0.000077241 0.000383972 0.000114886 12 6 -0.000559867 -0.000041043 0.000570823 13 1 -0.000375419 -0.000181005 -0.000244897 14 1 -0.000230466 -0.000443307 0.000314151 15 1 -0.000245904 0.000091503 -0.000476940 16 1 0.000036137 -0.000019653 0.000258984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334494 RMS 0.000407565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001208298 RMS 0.000229895 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 18 19 20 Eigenvalues --- -0.08519 0.00103 0.01021 0.01094 0.01201 Eigenvalues --- 0.01274 0.01397 0.02100 0.02450 0.02517 Eigenvalues --- 0.02747 0.03090 0.03397 0.03696 0.04293 Eigenvalues --- 0.04680 0.05197 0.06315 0.06732 0.07276 Eigenvalues --- 0.07400 0.08366 0.10152 0.10369 0.10418 Eigenvalues --- 0.11611 0.16558 0.17983 0.30062 0.31284 Eigenvalues --- 0.32411 0.34985 0.36415 0.36487 0.36990 Eigenvalues --- 0.38803 0.39919 0.40034 0.40845 0.41334 Eigenvalues --- 0.55767 0.858491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.08729 0.08562 0.00556 0.00196 0.56961 R6 R7 R8 R9 R10 1 -0.00400 -0.09995 -0.00930 0.46723 -0.00382 R11 R12 R13 R14 R15 1 0.00512 0.16334 0.00023 0.00183 -0.10185 R16 R17 R18 R19 A1 1 0.12277 -0.00044 0.00120 0.12653 0.03225 A2 A3 A4 A5 A6 1 0.00146 -0.03686 0.02646 -0.00247 0.07315 A7 A8 A9 A10 A11 1 -0.01048 -0.01636 0.04063 0.03200 0.07089 A12 A13 A14 A15 A16 1 -0.00484 0.02096 -0.03204 0.00687 -0.06404 A17 A18 A19 A20 A21 1 -0.03710 -0.03712 -0.05623 -0.04314 -0.04212 A22 A23 A24 A25 A26 1 -0.02942 -0.02660 0.05252 -0.06861 0.02909 A27 A28 A29 A30 A31 1 -0.06393 0.00461 -0.00139 -0.08382 -0.06067 A32 A33 A34 A35 A36 1 0.05056 0.02987 0.03693 -0.02129 -0.08836 A37 D1 D2 D3 D4 1 -0.08488 -0.03146 -0.02699 0.19960 -0.00737 D5 D6 D7 D8 D9 1 -0.00291 0.22368 0.00518 0.03178 -0.01484 D10 D11 D12 D13 D14 1 0.01177 0.03323 0.01342 0.03882 0.00916 D15 D16 D17 D18 D19 1 -0.01065 0.01474 0.12431 0.09352 -0.02395 D20 D21 D22 D23 D24 1 -0.05474 -0.17326 -0.20406 -0.00733 -0.03401 D25 D26 D27 D28 D29 1 -0.02697 0.00028 -0.08118 0.06249 0.00094 D30 D31 D32 D33 D34 1 0.01010 -0.07136 0.07230 0.01076 0.07920 D35 D36 D37 D38 D39 1 -0.00226 0.14141 0.07986 -0.05687 -0.13833 D40 D41 D42 D43 D44 1 0.00534 -0.05621 0.00511 -0.07635 0.06732 D45 1 0.00577 RFO step: Lambda0=1.269797603D-07 Lambda=-1.62785750D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.998 Iteration 1 RMS(Cart)= 0.02706720 RMS(Int)= 0.00053605 Iteration 2 RMS(Cart)= 0.00058349 RMS(Int)= 0.00023190 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00023190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61261 -0.00099 0.00000 -0.00146 -0.00130 2.61131 R2 2.64019 0.00047 0.00000 0.00037 0.00063 2.64082 R3 2.08219 -0.00007 0.00000 -0.00002 -0.00002 2.08217 R4 2.07698 -0.00023 0.00000 -0.00031 -0.00031 2.07668 R5 4.00463 -0.00039 0.00000 0.00185 0.00180 4.00644 R6 2.08156 -0.00028 0.00000 -0.00130 -0.00116 2.08040 R7 2.61214 -0.00053 0.00000 -0.00025 -0.00014 2.61200 R8 2.07678 -0.00002 0.00000 -0.00042 -0.00023 2.07654 R9 4.00697 0.00026 0.00000 -0.00254 -0.00292 4.00405 R10 2.07935 0.00008 0.00000 0.00040 0.00063 2.07998 R11 2.08240 -0.00002 0.00000 -0.00027 -0.00027 2.08214 R12 4.86448 0.00013 0.00000 0.00235 0.00244 4.86692 R13 2.07886 0.00010 0.00000 0.00024 0.00024 2.07910 R14 2.07791 0.00011 0.00000 0.00006 0.00006 2.07797 R15 2.61127 0.00121 0.00000 0.00225 0.00199 2.61326 R16 4.47391 0.00010 0.00000 0.00452 0.00442 4.47833 R17 2.07963 -0.00015 0.00000 -0.00047 -0.00047 2.07916 R18 2.07843 -0.00024 0.00000 -0.00038 -0.00038 2.07805 R19 4.47507 -0.00005 0.00000 0.00264 0.00261 4.47767 A1 2.11398 0.00021 0.00000 0.00108 0.00104 2.11502 A2 2.08783 -0.00007 0.00000 0.00029 0.00030 2.08813 A3 2.06730 -0.00013 0.00000 -0.00089 -0.00088 2.06642 A4 2.09671 -0.00002 0.00000 -0.00211 -0.00200 2.09472 A5 1.72774 0.00000 0.00000 0.00569 0.00535 1.73309 A6 2.11781 -0.00022 0.00000 -0.00154 -0.00132 2.11649 A7 1.78149 -0.00026 0.00000 -0.00684 -0.00662 1.77487 A8 1.99845 0.00025 0.00000 0.00371 0.00346 2.00191 A9 2.09302 0.00003 0.00000 0.00108 0.00118 2.09420 A10 1.74119 -0.00001 0.00000 -0.00702 -0.00750 1.73369 A11 2.11496 0.00016 0.00000 0.00089 0.00100 2.11596 A12 2.00449 -0.00013 0.00000 -0.00160 -0.00171 2.00278 A13 2.11661 0.00001 0.00000 -0.00153 -0.00162 2.11499 A14 2.06527 0.00006 0.00000 0.00100 0.00101 2.06628 A15 2.08768 -0.00007 0.00000 0.00049 0.00055 2.08823 A16 1.58017 0.00014 0.00000 -0.00626 -0.00631 1.57386 A17 1.56409 0.00028 0.00000 0.02034 0.02061 1.58470 A18 1.92836 -0.00039 0.00000 -0.00790 -0.00827 1.92010 A19 1.40591 0.00008 0.00000 -0.02568 -0.02549 1.38042 A20 1.29043 0.00028 0.00000 0.03653 0.03693 1.32735 A21 2.35472 -0.00040 0.00000 -0.00418 -0.00540 2.34932 A22 0.76454 -0.00004 0.00000 -0.00096 -0.00091 0.76363 A23 2.01310 -0.00010 0.00000 -0.00113 -0.00121 2.01189 A24 2.09245 0.00018 0.00000 0.00138 0.00150 2.09395 A25 1.27283 0.00011 0.00000 0.01342 0.01365 1.28648 A26 2.09747 -0.00009 0.00000 -0.00264 -0.00263 2.09484 A27 2.02918 0.00027 0.00000 0.02663 0.02636 2.05554 A28 1.75372 -0.00027 0.00000 -0.03002 -0.03004 1.72368 A29 1.90860 0.00013 0.00000 0.00979 0.00893 1.91753 A30 1.56907 -0.00021 0.00000 0.00500 0.00518 1.57425 A31 1.60591 -0.00021 0.00000 -0.01933 -0.01881 1.58710 A32 2.09288 0.00024 0.00000 0.00102 0.00116 2.09404 A33 2.09151 0.00015 0.00000 0.00273 0.00270 2.09421 A34 1.69022 0.00010 0.00000 0.02975 0.02932 1.71954 A35 2.01478 -0.00030 0.00000 -0.00228 -0.00233 2.01245 A36 1.30106 -0.00003 0.00000 -0.01313 -0.01281 1.28825 A37 2.08261 -0.00027 0.00000 -0.02399 -0.02402 2.05859 D1 2.96406 -0.00019 0.00000 -0.01080 -0.01095 2.95311 D2 1.04988 0.00013 0.00000 -0.00552 -0.00575 1.04413 D3 -0.59291 -0.00010 0.00000 -0.00975 -0.00978 -0.60269 D4 0.00478 -0.00025 0.00000 -0.01380 -0.01383 -0.00906 D5 -1.90940 0.00007 0.00000 -0.00853 -0.00863 -1.91804 D6 2.73099 -0.00015 0.00000 -0.01276 -0.01266 2.71833 D7 0.00808 -0.00003 0.00000 -0.00834 -0.00829 -0.00020 D8 -2.95619 -0.00006 0.00000 -0.00815 -0.00798 -2.96416 D9 2.96945 0.00003 0.00000 -0.00525 -0.00532 2.96413 D10 0.00518 0.00000 0.00000 -0.00506 -0.00501 0.00017 D11 -0.95934 0.00007 0.00000 0.05180 0.05204 -0.90729 D12 -3.08632 -0.00013 0.00000 0.04652 0.04661 -3.03972 D13 1.18186 0.00017 0.00000 0.04890 0.04903 1.23089 D14 -3.11680 0.00017 0.00000 0.05428 0.05447 -3.06233 D15 1.03940 -0.00003 0.00000 0.04900 0.04903 1.08843 D16 -0.97561 0.00028 0.00000 0.05138 0.05146 -0.92415 D17 -2.94080 -0.00004 0.00000 -0.00943 -0.00914 -2.94994 D18 0.02123 0.00001 0.00000 -0.00957 -0.00941 0.01182 D19 -1.03290 -0.00010 0.00000 -0.01016 -0.00991 -1.04281 D20 1.92914 -0.00005 0.00000 -0.01031 -0.01019 1.91895 D21 0.61621 -0.00017 0.00000 -0.01011 -0.01005 0.60616 D22 -2.70494 -0.00013 0.00000 -0.01025 -0.01032 -2.71527 D23 2.98321 0.00012 0.00000 0.05244 0.05237 3.03558 D24 -1.28692 0.00002 0.00000 0.05148 0.05130 -1.23562 D25 0.84733 -0.00004 0.00000 0.05570 0.05551 0.90283 D26 0.06505 -0.00004 0.00000 -0.06258 -0.06261 0.00244 D27 1.83719 -0.00010 0.00000 -0.04940 -0.04963 1.78756 D28 -1.75260 0.00005 0.00000 -0.04628 -0.04633 -1.79893 D29 0.50938 -0.00012 0.00000 -0.05098 -0.05127 0.45811 D30 0.14748 -0.00007 0.00000 -0.09553 -0.09539 0.05208 D31 1.91962 -0.00012 0.00000 -0.08235 -0.08242 1.83720 D32 -1.67017 0.00003 0.00000 -0.07923 -0.07912 -1.74929 D33 0.59181 -0.00014 0.00000 -0.08393 -0.08406 0.50776 D34 -1.73402 -0.00004 0.00000 -0.05003 -0.04984 -1.78386 D35 0.03812 -0.00010 0.00000 -0.03685 -0.03687 0.00126 D36 2.73152 0.00005 0.00000 -0.03373 -0.03357 2.69795 D37 -1.28969 -0.00012 0.00000 -0.03843 -0.03850 -1.32819 D38 1.84636 0.00000 0.00000 -0.04355 -0.04352 1.80285 D39 -2.66468 -0.00006 0.00000 -0.03038 -0.03054 -2.69522 D40 0.02871 0.00010 0.00000 -0.02725 -0.02724 0.00147 D41 2.29069 -0.00008 0.00000 -0.03196 -0.03218 2.25852 D42 -0.40356 -0.00005 0.00000 -0.05087 -0.05059 -0.45416 D43 1.36858 -0.00011 0.00000 -0.03770 -0.03762 1.33096 D44 -2.22121 0.00004 0.00000 -0.03457 -0.03432 -2.25553 D45 0.04077 -0.00013 0.00000 -0.03927 -0.03925 0.00151 Item Value Threshold Converged? Maximum Force 0.001208 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.100293 0.001800 NO RMS Displacement 0.027048 0.001200 NO Predicted change in Energy=-8.857082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083647 0.094961 0.174380 2 6 0 -0.054482 0.008847 1.546604 3 6 0 2.494996 -0.067824 0.323969 4 6 0 1.343163 0.056977 -0.429829 5 1 0 -0.786783 0.364557 -0.445068 6 1 0 1.417182 0.298268 -1.502353 7 1 0 3.477222 0.084459 -0.144577 8 1 0 -1.026319 0.217043 2.015469 9 6 0 2.316570 1.675293 1.515286 10 1 0 3.196423 1.369350 2.100711 11 1 0 2.530356 2.311203 0.644040 12 6 0 1.069614 1.715254 2.111822 13 1 0 0.958247 1.442230 3.171819 14 1 0 0.291075 2.382185 1.713928 15 1 0 0.624563 -0.611721 2.151395 16 1 0 2.512101 -0.670891 1.244571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381844 0.000000 3 C 2.421462 2.828525 0.000000 4 C 1.397459 2.421160 1.382210 0.000000 5 H 1.101839 2.151640 3.398301 2.152095 0.000000 6 H 2.151994 3.397896 2.152012 1.101819 2.445344 7 H 3.408547 3.916471 1.098860 2.153214 4.283747 8 H 2.153262 1.098930 3.916884 3.408746 2.476567 9 C 3.046543 2.898260 2.118851 2.711078 3.897669 10 H 3.876105 3.567406 2.390456 3.400078 4.832860 11 H 3.334470 3.577269 2.400722 2.764807 3.997374 12 C 2.711303 2.120116 2.899569 3.047081 3.436318 13 H 3.400691 2.391972 3.571010 3.878010 4.157931 14 H 2.764893 2.404193 3.576562 3.333044 3.145452 15 H 2.168082 1.100899 2.670924 2.761569 3.112337 16 H 2.762105 2.672193 1.100677 2.167907 3.848334 6 7 8 9 10 6 H 0.000000 7 H 2.476496 0.000000 8 H 4.283966 4.996525 0.000000 9 C 3.436749 2.575464 3.681248 0.000000 10 H 4.158724 2.602136 4.377971 1.100211 0.000000 11 H 3.146119 2.544968 4.349283 1.099616 1.858124 12 C 3.897552 3.680680 2.578150 1.382878 2.154783 13 H 4.833958 4.380327 2.603216 2.154869 2.482341 14 H 3.994407 4.345701 2.552312 2.154480 3.101046 15 H 3.847882 3.727442 1.852224 2.915126 3.246795 16 H 3.111865 1.852497 3.728689 2.369831 2.316000 11 12 13 14 15 11 H 0.000000 12 C 2.154833 0.000000 13 H 3.101017 1.100245 0.000000 14 H 2.482756 1.099654 1.858516 0.000000 15 H 3.801007 2.369483 2.317612 3.044021 0.000000 16 H 3.042015 2.920031 3.254847 3.804540 2.094906 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 1.254347 -0.699896 -0.286649 2 6 0 0.382806 -1.414252 0.513104 3 6 0 0.384909 1.414272 0.512007 4 6 0 1.255587 0.697563 -0.287213 5 1 0 1.841146 -1.224740 -1.057527 6 1 0 1.843214 1.220603 -1.058660 7 1 0 0.273487 2.498026 0.368638 8 1 0 0.271282 -2.498496 0.373015 9 6 0 -1.455244 0.692322 -0.250985 10 1 0 -1.999199 1.241323 0.532070 11 1 0 -1.300096 1.243898 -1.189521 12 6 0 -1.456733 -0.690553 -0.253216 13 1 0 -2.002842 -1.241010 0.527362 14 1 0 -1.301326 -1.238854 -1.193670 15 1 0 0.088066 -1.046194 1.507910 16 1 0 0.092241 1.048708 1.508099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757332 3.8580731 2.4542634 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 124.9981968811 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= 8.802258 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.430077 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071371 Diff=-0.359D+00 RMSDP= 0.245D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.025833 Diff=-0.455D-01 RMSDP= 0.252D-03. It= 5 PL= 0.558D-03 DiagD=F ESCF= 3.037732 Diff= 0.119D-01 RMSDP= 0.135D-03. It= 6 PL= 0.244D-03 DiagD=F ESCF= 3.037623 Diff=-0.110D-03 RMSDP= 0.153D-03. It= 7 PL= 0.663D-04 DiagD=F ESCF= 3.037529 Diff=-0.940D-04 RMSDP= 0.419D-04. It= 8 PL= 0.376D-04 DiagD=F ESCF= 3.037555 Diff= 0.258D-04 RMSDP= 0.316D-04. 3-point extrapolation. It= 9 PL= 0.227D-04 DiagD=F ESCF= 3.037550 Diff=-0.494D-05 RMSDP= 0.608D-04. It= 10 PL= 0.742D-04 DiagD=F ESCF= 3.037545 Diff=-0.478D-05 RMSDP= 0.400D-04. It= 11 PL= 0.280D-04 DiagD=F ESCF= 3.037554 Diff= 0.871D-05 RMSDP= 0.302D-04. It= 12 PL= 0.177D-04 DiagD=F ESCF= 3.037549 Diff=-0.450D-05 RMSDP= 0.637D-04. 3-point extrapolation. It= 13 PL= 0.280D-05 DiagD=F ESCF= 3.037536 Diff=-0.127D-04 RMSDP= 0.731D-05. It= 14 PL= 0.209D-05 DiagD=F ESCF= 3.037544 Diff= 0.795D-05 RMSDP= 0.534D-05. It= 15 PL= 0.138D-05 DiagD=F ESCF= 3.037543 Diff=-0.107D-05 RMSDP= 0.114D-04. It= 16 PL= 0.670D-06 DiagD=F ESCF= 3.037543 Diff=-0.404D-06 RMSDP= 0.128D-05. 4-point extrapolation. It= 17 PL= 0.444D-06 DiagD=F ESCF= 3.037543 Diff= 0.225D-06 RMSDP= 0.978D-06. It= 18 PL= 0.413D-06 DiagD=F ESCF= 3.037543 Diff= 0.139D-07 RMSDP= 0.672D-06. It= 19 PL= 0.214D-06 DiagD=F ESCF= 3.037543 Diff=-0.220D-07 RMSDP= 0.509D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= 3.037543 Diff=-0.128D-08 RMSDP= 0.385D-06. 3-point extrapolation. It= 21 PL= 0.114D-06 DiagD=F ESCF= 3.037543 Diff=-0.743D-09 RMSDP= 0.106D-05. It= 22 PL= 0.482D-06 DiagD=F ESCF= 3.037543 Diff=-0.258D-09 RMSDP= 0.439D-06. It= 23 PL= 0.129D-06 DiagD=F ESCF= 3.037543 Diff= 0.554D-09 RMSDP= 0.332D-06. It= 24 PL= 0.107D-06 DiagD=F ESCF= 3.037543 Diff=-0.544D-09 RMSDP= 0.844D-06. It= 25 PL= 0.303D-07 DiagD=F ESCF= 3.037543 Diff=-0.211D-08 RMSDP= 0.473D-07. Energy= 0.111629839353 NIter= 26. Dipole moment= -0.214644 0.000373 0.049834 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016347 -0.000031237 0.000062352 2 6 0.000002409 -0.000022445 0.000113608 3 6 -0.000346442 0.000011447 -0.000268865 4 6 0.000275548 0.000021900 0.000187932 5 1 0.000003239 -0.000031843 -0.000006135 6 1 0.000018859 -0.000004350 0.000006210 7 1 0.000008728 -0.000032291 -0.000015731 8 1 0.000050002 0.000074520 -0.000044611 9 6 0.000116079 0.000014384 0.000021357 10 1 0.000019549 0.000013048 0.000009688 11 1 -0.000019592 0.000036966 0.000004713 12 6 -0.000018865 -0.000043739 -0.000015058 13 1 -0.000057298 -0.000027762 -0.000064912 14 1 -0.000025030 -0.000077854 0.000038308 15 1 -0.000033717 0.000064040 -0.000086190 16 1 -0.000009816 0.000035216 0.000057331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346442 RMS 0.000089949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000341429 RMS 0.000044682 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 9 10 11 12 17 18 19 20 21 Eigenvalues --- -0.08499 0.00133 0.01008 0.01135 0.01144 Eigenvalues --- 0.01234 0.01406 0.02200 0.02479 0.02526 Eigenvalues --- 0.02761 0.03065 0.03399 0.03727 0.04314 Eigenvalues --- 0.04874 0.05313 0.06319 0.06790 0.07275 Eigenvalues --- 0.07434 0.08359 0.10211 0.10378 0.10446 Eigenvalues --- 0.11605 0.16559 0.18039 0.30080 0.31474 Eigenvalues --- 0.32410 0.34993 0.36423 0.36489 0.37090 Eigenvalues --- 0.38822 0.39938 0.40064 0.40940 0.41338 Eigenvalues --- 0.55932 0.858741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.08926 0.08608 0.00548 0.00188 0.57182 R6 R7 R8 R9 R10 1 -0.00393 -0.09822 -0.00988 0.46735 -0.00484 R11 R12 R13 R14 R15 1 0.00504 0.16310 0.00012 0.00179 -0.10287 R16 R17 R18 R19 A1 1 0.12503 -0.00043 0.00123 0.12829 0.03020 A2 A3 A4 A5 A6 1 0.00256 -0.03573 0.02785 -0.00297 0.07194 A7 A8 A9 A10 A11 1 -0.00938 -0.01682 0.04119 0.03262 0.06980 A12 A13 A14 A15 A16 1 -0.00523 0.02225 -0.03271 0.00634 -0.06158 A17 A18 A19 A20 A21 1 -0.03967 -0.03620 -0.05578 -0.04477 -0.04026 A22 A23 A24 A25 A26 1 -0.02989 -0.02615 0.05094 -0.06636 0.03078 A27 A28 A29 A30 A31 1 -0.06494 0.00461 -0.00241 -0.08409 -0.05782 A32 A33 A34 A35 A36 1 0.05151 0.02856 0.03557 -0.02231 -0.08740 A37 D1 D2 D3 D4 1 -0.08347 -0.02803 -0.02514 0.20194 -0.00492 D5 D6 D7 D8 D9 1 -0.00203 0.22505 0.00404 0.03000 -0.01507 D10 D11 D12 D13 D14 1 0.01089 0.03479 0.01538 0.04001 0.00905 D15 D16 D17 D18 D19 1 -0.01036 0.01427 0.12531 0.09515 -0.02285 D20 D21 D22 D23 D24 1 -0.05301 -0.17105 -0.20121 -0.00469 -0.03228 D25 D26 D27 D28 D29 1 -0.02513 0.00215 -0.07958 0.06221 0.00087 D30 D31 D32 D33 D34 1 0.01161 -0.07012 0.07167 0.01033 0.07844 D35 D36 D37 D38 D39 1 -0.00330 0.13850 0.07716 -0.05682 -0.13855 D40 D41 D42 D43 D44 1 0.00325 -0.05809 0.00525 -0.07648 0.06531 D45 1 0.00397 RFO step: Lambda0=5.373775508D-09 Lambda=-1.82033522D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139133 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61131 -0.00006 0.00000 0.00015 0.00015 2.61145 R2 2.64082 0.00001 0.00000 0.00004 0.00004 2.64085 R3 2.08217 -0.00001 0.00000 -0.00002 -0.00002 2.08215 R4 2.07668 -0.00005 0.00000 -0.00011 -0.00011 2.07657 R5 4.00644 -0.00008 0.00000 -0.00112 -0.00112 4.00532 R6 2.08040 -0.00008 0.00000 -0.00024 -0.00024 2.08016 R7 2.61200 -0.00034 0.00000 -0.00096 -0.00096 2.61104 R8 2.07654 0.00001 0.00000 0.00009 0.00009 2.07663 R9 4.00405 0.00004 0.00000 0.00046 0.00046 4.00450 R10 2.07998 0.00004 0.00000 0.00020 0.00020 2.08018 R11 2.08214 -0.00001 0.00000 0.00004 0.00004 2.08217 R12 4.86692 0.00002 0.00000 0.00104 0.00104 4.86797 R13 2.07910 0.00002 0.00000 0.00000 0.00000 2.07910 R14 2.07797 0.00001 0.00000 0.00002 0.00002 2.07800 R15 2.61326 0.00005 0.00000 0.00001 0.00000 2.61326 R16 4.47833 -0.00004 0.00000 -0.00130 -0.00130 4.47703 R17 2.07916 -0.00005 0.00000 -0.00008 -0.00008 2.07909 R18 2.07805 -0.00004 0.00000 -0.00007 -0.00007 2.07798 R19 4.47767 -0.00005 0.00000 -0.00102 -0.00102 4.47666 A1 2.11502 0.00000 0.00000 -0.00004 -0.00005 2.11497 A2 2.08813 0.00001 0.00000 0.00010 0.00010 2.08823 A3 2.06642 -0.00001 0.00000 -0.00006 -0.00006 2.06636 A4 2.09472 0.00001 0.00000 -0.00026 -0.00026 2.09446 A5 1.73309 0.00000 0.00000 0.00065 0.00065 1.73374 A6 2.11649 -0.00006 0.00000 -0.00032 -0.00032 2.11617 A7 1.77487 -0.00004 0.00000 -0.00099 -0.00099 1.77388 A8 2.00191 0.00005 0.00000 0.00069 0.00069 2.00260 A9 2.09420 0.00000 0.00000 0.00014 0.00014 2.09433 A10 1.73369 0.00005 0.00000 0.00017 0.00017 1.73386 A11 2.11596 0.00002 0.00000 0.00022 0.00022 2.11617 A12 2.00278 -0.00002 0.00000 -0.00020 -0.00020 2.00258 A13 2.11499 0.00003 0.00000 0.00013 0.00012 2.11512 A14 2.06628 0.00001 0.00000 0.00002 0.00002 2.06631 A15 2.08823 -0.00003 0.00000 -0.00006 -0.00006 2.08817 A16 1.57386 0.00003 0.00000 0.00011 0.00011 1.57397 A17 1.58470 0.00002 0.00000 0.00119 0.00119 1.58589 A18 1.92010 -0.00007 0.00000 -0.00122 -0.00122 1.91887 A19 1.38042 0.00002 0.00000 -0.00073 -0.00073 1.37969 A20 1.32735 0.00003 0.00000 0.00200 0.00200 1.32935 A21 2.34932 -0.00006 0.00000 -0.00123 -0.00123 2.34809 A22 0.76363 0.00001 0.00000 -0.00002 -0.00002 0.76360 A23 2.01189 0.00000 0.00000 0.00004 0.00004 2.01193 A24 2.09395 0.00002 0.00000 0.00023 0.00023 2.09418 A25 1.28648 0.00002 0.00000 0.00073 0.00073 1.28721 A26 2.09484 -0.00001 0.00000 -0.00027 -0.00027 2.09457 A27 2.05554 0.00004 0.00000 0.00160 0.00159 2.05713 A28 1.72368 -0.00006 0.00000 -0.00198 -0.00198 1.72169 A29 1.91753 0.00002 0.00000 0.00123 0.00123 1.91876 A30 1.57425 -0.00005 0.00000 -0.00074 -0.00074 1.57351 A31 1.58710 -0.00002 0.00000 -0.00123 -0.00123 1.58587 A32 2.09404 0.00005 0.00000 0.00027 0.00027 2.09431 A33 2.09421 0.00001 0.00000 0.00042 0.00041 2.09462 A34 1.71954 0.00001 0.00000 0.00202 0.00202 1.72156 A35 2.01245 -0.00004 0.00000 -0.00046 -0.00046 2.01199 A36 1.28825 -0.00002 0.00000 -0.00149 -0.00149 1.28676 A37 2.05859 -0.00003 0.00000 -0.00144 -0.00144 2.05715 D1 2.95311 -0.00004 0.00000 -0.00207 -0.00207 2.95104 D2 1.04413 0.00001 0.00000 -0.00121 -0.00121 1.04292 D3 -0.60269 -0.00002 0.00000 -0.00159 -0.00159 -0.60428 D4 -0.00906 -0.00004 0.00000 -0.00203 -0.00204 -0.01109 D5 -1.91804 0.00000 0.00000 -0.00117 -0.00117 -1.91921 D6 2.71833 -0.00002 0.00000 -0.00156 -0.00156 2.71678 D7 -0.00020 0.00000 0.00000 0.00037 0.00037 0.00017 D8 -2.96416 -0.00001 0.00000 -0.00019 -0.00019 -2.96435 D9 2.96413 0.00000 0.00000 0.00035 0.00035 2.96448 D10 0.00017 -0.00001 0.00000 -0.00021 -0.00021 -0.00003 D11 -0.90729 0.00003 0.00000 0.00255 0.00255 -0.90474 D12 -3.03972 0.00000 0.00000 0.00229 0.00229 -3.03743 D13 1.23089 0.00004 0.00000 0.00277 0.00277 1.23366 D14 -3.06233 0.00003 0.00000 0.00293 0.00293 -3.05940 D15 1.08843 -0.00001 0.00000 0.00266 0.00266 1.09109 D16 -0.92415 0.00004 0.00000 0.00315 0.00315 -0.92100 D17 -2.94994 -0.00002 0.00000 -0.00110 -0.00110 -2.95103 D18 0.01182 0.00000 0.00000 -0.00052 -0.00052 0.01130 D19 -1.04281 0.00000 0.00000 -0.00051 -0.00051 -1.04332 D20 1.91895 0.00001 0.00000 0.00006 0.00006 1.91901 D21 0.60616 -0.00003 0.00000 -0.00150 -0.00150 0.60466 D22 -2.71527 -0.00002 0.00000 -0.00093 -0.00093 -2.71619 D23 3.03558 0.00002 0.00000 0.00200 0.00200 3.03758 D24 -1.23562 0.00001 0.00000 0.00205 0.00205 -1.23357 D25 0.90283 0.00000 0.00000 0.00198 0.00198 0.90481 D26 0.00244 0.00002 0.00000 -0.00241 -0.00241 0.00003 D27 1.78756 0.00000 0.00000 -0.00238 -0.00238 1.78518 D28 -1.79893 0.00003 0.00000 -0.00191 -0.00191 -1.80085 D29 0.45811 0.00001 0.00000 -0.00179 -0.00179 0.45632 D30 0.05208 0.00002 0.00000 -0.00383 -0.00383 0.04825 D31 1.83720 -0.00001 0.00000 -0.00380 -0.00380 1.83340 D32 -1.74929 0.00002 0.00000 -0.00333 -0.00333 -1.75262 D33 0.50776 0.00000 0.00000 -0.00321 -0.00321 0.50454 D34 -1.78386 0.00002 0.00000 -0.00184 -0.00184 -1.78570 D35 0.00126 -0.00001 0.00000 -0.00181 -0.00181 -0.00055 D36 2.69795 0.00002 0.00000 -0.00134 -0.00134 2.69661 D37 -1.32819 0.00000 0.00000 -0.00122 -0.00122 -1.32941 D38 1.80285 0.00001 0.00000 -0.00187 -0.00187 1.80097 D39 -2.69522 -0.00002 0.00000 -0.00184 -0.00184 -2.69707 D40 0.00147 0.00001 0.00000 -0.00137 -0.00137 0.00010 D41 2.25852 -0.00001 0.00000 -0.00125 -0.00125 2.25726 D42 -0.45416 0.00001 0.00000 -0.00210 -0.00210 -0.45625 D43 1.33096 -0.00001 0.00000 -0.00206 -0.00207 1.32889 D44 -2.25553 0.00001 0.00000 -0.00160 -0.00160 -2.25713 D45 0.00151 0.00000 0.00000 -0.00148 -0.00148 0.00004 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005879 0.001800 NO RMS Displacement 0.001391 0.001200 NO Predicted change in Energy=-9.074914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083732 0.094876 0.174044 2 6 0 -0.054890 0.009461 1.546340 3 6 0 2.494703 -0.067890 0.324241 4 6 0 1.343518 0.056742 -0.429641 5 1 0 -0.786429 0.364049 -0.445946 6 1 0 1.417941 0.297299 -1.502321 7 1 0 3.477223 0.083252 -0.144169 8 1 0 -1.026494 0.219710 2.014631 9 6 0 2.316790 1.676124 1.514751 10 1 0 3.197720 1.371306 2.099146 11 1 0 2.528661 2.312660 0.643477 12 6 0 1.070280 1.714162 2.112348 13 1 0 0.959634 1.439119 3.171858 14 1 0 0.290599 2.380860 1.716400 15 1 0 0.623195 -0.611887 2.151176 16 1 0 2.511393 -0.669650 1.245832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381921 0.000000 3 C 2.421122 2.828415 0.000000 4 C 1.397480 2.421214 1.381701 0.000000 5 H 1.101827 2.151763 3.397880 2.152064 0.000000 6 H 2.152043 3.398001 2.151536 1.101839 2.445329 7 H 3.408398 3.916514 1.098907 2.152881 4.283532 8 H 2.153125 1.098871 3.916499 3.408516 2.476470 9 C 3.047029 2.898902 2.119093 2.711147 3.898184 10 H 3.877139 3.569269 2.390775 3.400133 4.833787 11 H 3.334158 3.576957 2.402100 2.765017 3.996718 12 C 2.711528 2.119523 2.898623 3.046868 3.437301 13 H 3.400158 2.390709 3.568814 3.876742 4.158487 14 H 2.765389 2.402461 3.576669 3.334015 3.146944 15 H 2.167852 1.100772 2.671360 2.761619 3.111998 16 H 2.761660 2.671573 1.100783 2.167668 3.847892 6 7 8 9 10 6 H 0.000000 7 H 2.476092 0.000000 8 H 4.283718 4.996250 0.000000 9 C 3.436831 2.576016 3.680839 0.000000 10 H 4.158325 2.601858 4.379189 1.100213 0.000000 11 H 3.146400 2.547630 4.347371 1.099629 1.858160 12 C 3.897974 3.680368 2.576703 1.382880 2.154930 13 H 4.833399 4.378660 2.602083 2.155006 2.482808 14 H 3.996535 4.346871 2.548381 2.154707 3.101136 15 H 3.847893 3.727908 1.852478 2.916898 3.250221 16 H 3.111747 1.852510 3.728090 2.369144 2.316180 11 12 13 14 15 11 H 0.000000 12 C 2.154683 0.000000 13 H 3.101230 1.100205 0.000000 14 H 2.482888 1.099620 1.858182 0.000000 15 H 3.802227 2.368944 2.315515 3.042398 0.000000 16 H 3.042582 2.917227 3.250298 3.802495 2.094820 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 1.255838 -0.697569 -0.286706 2 6 0 0.385136 -1.413991 0.512247 3 6 0 0.382408 1.414423 0.512321 4 6 0 1.254317 0.699910 -0.286643 5 1 0 1.844154 -1.220839 -1.057481 6 1 0 1.841542 1.224488 -1.057379 7 1 0 0.269643 2.498239 0.370111 8 1 0 0.274551 -2.498008 0.370136 9 6 0 -1.456590 0.690205 -0.251975 10 1 0 -2.001901 1.239578 0.529879 11 1 0 -1.301962 1.240415 -1.191412 12 6 0 -1.455465 -0.692675 -0.252127 13 1 0 -1.999401 -1.243229 0.529842 14 1 0 -1.299855 -1.242472 -1.191633 15 1 0 0.090455 -1.047406 1.507473 16 1 0 0.088917 1.047414 1.507757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765137 3.8582727 2.4541796 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 125.0034610847 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= 8.787632 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427479 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070873 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025946 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037714 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037605 Diff=-0.109D-03 RMSDP= 0.157D-03. It= 7 PL= 0.598D-04 DiagD=F ESCF= 3.037507 Diff=-0.975D-04 RMSDP= 0.440D-04. It= 8 PL= 0.336D-04 DiagD=F ESCF= 3.037533 Diff= 0.257D-04 RMSDP= 0.333D-04. 3-point extrapolation. It= 9 PL= 0.201D-04 DiagD=F ESCF= 3.037527 Diff=-0.547D-05 RMSDP= 0.640D-04. It= 10 PL= 0.657D-04 DiagD=F ESCF= 3.037522 Diff=-0.528D-05 RMSDP= 0.421D-04. It= 11 PL= 0.247D-04 DiagD=F ESCF= 3.037532 Diff= 0.963D-05 RMSDP= 0.317D-04. It= 12 PL= 0.156D-04 DiagD=F ESCF= 3.037527 Diff=-0.498D-05 RMSDP= 0.674D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037513 Diff=-0.142D-04 RMSDP= 0.760D-05. It= 14 PL= 0.196D-05 DiagD=F ESCF= 3.037522 Diff= 0.893D-05 RMSDP= 0.556D-05. It= 15 PL= 0.132D-05 DiagD=F ESCF= 3.037520 Diff=-0.118D-05 RMSDP= 0.119D-04. It= 16 PL= 0.689D-06 DiagD=F ESCF= 3.037520 Diff=-0.445D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.453D-06 DiagD=F ESCF= 3.037520 Diff= 0.251D-06 RMSDP= 0.995D-06. It= 18 PL= 0.423D-06 DiagD=F ESCF= 3.037520 Diff= 0.153D-07 RMSDP= 0.685D-06. It= 19 PL= 0.208D-06 DiagD=F ESCF= 3.037520 Diff=-0.236D-07 RMSDP= 0.519D-06. It= 20 PL= 0.155D-06 DiagD=F ESCF= 3.037520 Diff=-0.133D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.117D-06 DiagD=F ESCF= 3.037520 Diff=-0.768D-09 RMSDP= 0.122D-05. It= 22 PL= 0.535D-06 DiagD=F ESCF= 3.037520 Diff=-0.219D-09 RMSDP= 0.439D-06. It= 23 PL= 0.126D-06 DiagD=F ESCF= 3.037520 Diff= 0.477D-09 RMSDP= 0.332D-06. It= 24 PL= 0.100D-06 DiagD=F ESCF= 3.037520 Diff=-0.546D-09 RMSDP= 0.925D-06. It= 25 PL= 0.524D-07 DiagD=F ESCF= 3.037520 Diff=-0.249D-08 RMSDP= 0.282D-07. Energy= 0.111628997027 NIter= 26. Dipole moment= -0.214619 -0.000137 0.049804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025503 0.000006374 0.000114528 2 6 -0.000008216 -0.000023013 -0.000096379 3 6 0.000180248 -0.000058232 0.000061809 4 6 -0.000135963 0.000006367 -0.000109486 5 1 -0.000001339 -0.000006167 0.000003862 6 1 -0.000006714 0.000002899 -0.000003783 7 1 -0.000005392 -0.000012072 0.000006928 8 1 0.000001167 0.000002125 -0.000008856 9 6 0.000019407 0.000039506 0.000034009 10 1 0.000000288 -0.000009861 -0.000006681 11 1 -0.000002497 -0.000000857 0.000000200 12 6 -0.000012031 0.000004586 0.000020305 13 1 0.000005529 0.000011601 0.000001908 14 1 -0.000001231 -0.000009098 -0.000002912 15 1 -0.000005677 0.000013206 -0.000015109 16 1 -0.000002077 0.000032636 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180248 RMS 0.000045626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000174373 RMS 0.000022170 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 9 10 11 12 17 18 19 20 21 22 Eigenvalues --- -0.08491 -0.00001 0.01014 0.01133 0.01159 Eigenvalues --- 0.01239 0.01408 0.02208 0.02473 0.02523 Eigenvalues --- 0.02730 0.03039 0.03397 0.03735 0.04311 Eigenvalues --- 0.04883 0.05324 0.06318 0.06783 0.07272 Eigenvalues --- 0.07431 0.08342 0.10231 0.10380 0.10452 Eigenvalues --- 0.11601 0.16568 0.18045 0.30131 0.31611 Eigenvalues --- 0.32416 0.35004 0.36424 0.36491 0.37138 Eigenvalues --- 0.38827 0.39938 0.40063 0.40944 0.41353 Eigenvalues --- 0.55998 0.858791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.08937 0.08628 0.00543 0.00176 0.57267 R6 R7 R8 R9 R10 1 -0.00422 -0.09911 -0.01003 0.46703 -0.00498 R11 R12 R13 R14 R15 1 0.00505 0.16383 0.00003 0.00175 -0.10387 R16 R17 R18 R19 A1 1 0.12222 -0.00040 0.00127 0.12658 0.03003 A2 A3 A4 A5 A6 1 0.00272 -0.03570 0.02756 -0.00173 0.07113 A7 A8 A9 A10 A11 1 -0.00911 -0.01591 0.04126 0.03316 0.06934 A12 A13 A14 A15 A16 1 -0.00497 0.02261 -0.03283 0.00631 -0.06083 A17 A18 A19 A20 A21 1 -0.04011 -0.03650 -0.05645 -0.04383 -0.04051 A22 A23 A24 A25 A26 1 -0.02978 -0.02603 0.05081 -0.06429 0.03082 A27 A28 A29 A30 A31 1 -0.06470 0.00270 -0.00186 -0.08412 -0.05814 A32 A33 A34 A35 A36 1 0.05115 0.02900 0.03745 -0.02260 -0.08893 A37 D1 D2 D3 D4 1 -0.08419 -0.02828 -0.02644 0.20147 -0.00531 D5 D6 D7 D8 D9 1 -0.00348 0.22444 0.00317 0.02792 -0.01578 D10 D11 D12 D13 D14 1 0.00897 0.03936 0.02031 0.04501 0.01341 D15 D16 D17 D18 D19 1 -0.00564 0.01906 0.12474 0.09581 -0.02227 D20 D21 D22 D23 D24 1 -0.05120 -0.17173 -0.20065 -0.00135 -0.02892 D25 D26 D27 D28 D29 1 -0.02199 -0.00220 -0.08377 0.05768 -0.00266 D30 D31 D32 D33 D34 1 0.00521 -0.07636 0.06509 0.00475 0.07346 D35 D36 D37 D38 D39 1 -0.00811 0.13334 0.07300 -0.06190 -0.14347 D40 D41 D42 D43 D44 1 -0.00202 -0.06236 0.00147 -0.08010 0.06135 D45 1 0.00101 RFO step: Lambda0=1.051809499D-08 Lambda=-2.12704331D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.174 Iteration 1 RMS(Cart)= 0.02702166 RMS(Int)= 0.00052486 Iteration 2 RMS(Cart)= 0.00057501 RMS(Int)= 0.00024216 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00024216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61145 -0.00009 0.00000 -0.00479 -0.00464 2.60682 R2 2.64085 0.00002 0.00000 -0.00073 -0.00047 2.64039 R3 2.08215 0.00000 0.00000 0.00040 0.00040 2.08255 R4 2.07657 0.00000 0.00000 0.00012 0.00012 2.07668 R5 4.00532 0.00003 0.00000 0.00094 0.00086 4.00618 R6 2.08016 0.00000 0.00000 -0.00057 -0.00036 2.07980 R7 2.61104 0.00017 0.00000 0.01229 0.01240 2.62344 R8 2.07663 -0.00002 0.00000 -0.00106 -0.00088 2.07575 R9 4.00450 0.00003 0.00000 -0.00370 -0.00404 4.00046 R10 2.08018 -0.00002 0.00000 -0.00034 -0.00010 2.08008 R11 2.08217 0.00000 0.00000 -0.00065 -0.00065 2.08152 R12 4.86797 0.00002 0.00000 0.01009 0.01018 4.87815 R13 2.07910 0.00000 0.00000 -0.00001 -0.00001 2.07909 R14 2.07800 0.00000 0.00000 -0.00039 -0.00039 2.07761 R15 2.61326 0.00003 0.00000 0.00144 0.00118 2.61444 R16 4.47703 -0.00001 0.00000 -0.00829 -0.00843 4.46861 R17 2.07909 0.00000 0.00000 -0.00003 -0.00003 2.07906 R18 2.07798 0.00000 0.00000 0.00011 0.00011 2.07809 R19 4.47666 -0.00001 0.00000 -0.00681 -0.00686 4.46980 A1 2.11497 0.00002 0.00000 0.00324 0.00324 2.11821 A2 2.08823 -0.00001 0.00000 -0.00129 -0.00131 2.08692 A3 2.06636 -0.00001 0.00000 -0.00066 -0.00069 2.06567 A4 2.09446 -0.00002 0.00000 -0.00125 -0.00116 2.09330 A5 1.73374 0.00002 0.00000 0.01040 0.01002 1.74376 A6 2.11617 0.00000 0.00000 -0.00150 -0.00125 2.11491 A7 1.77388 0.00000 0.00000 -0.00394 -0.00369 1.77019 A8 2.00260 0.00001 0.00000 0.00151 0.00124 2.00384 A9 2.09433 0.00001 0.00000 0.00111 0.00124 2.09558 A10 1.73386 -0.00001 0.00000 -0.00596 -0.00642 1.72744 A11 2.11617 -0.00001 0.00000 -0.00242 -0.00231 2.11387 A12 2.00258 0.00000 0.00000 0.00143 0.00127 2.00385 A13 2.11512 -0.00002 0.00000 -0.00338 -0.00343 2.11169 A14 2.06631 0.00000 0.00000 0.00255 0.00254 2.06885 A15 2.08817 0.00002 0.00000 0.00078 0.00082 2.08898 A16 1.57397 -0.00001 0.00000 -0.01216 -0.01223 1.56173 A17 1.58589 0.00001 0.00000 0.01667 0.01697 1.60287 A18 1.91887 0.00000 0.00000 -0.00450 -0.00490 1.91398 A19 1.37969 0.00000 0.00000 -0.02911 -0.02892 1.35077 A20 1.32935 0.00001 0.00000 0.03369 0.03405 1.36340 A21 2.34809 -0.00001 0.00000 -0.00402 -0.00523 2.34286 A22 0.76360 -0.00001 0.00000 -0.00047 -0.00044 0.76317 A23 2.01193 0.00000 0.00000 -0.00018 -0.00023 2.01170 A24 2.09418 0.00001 0.00000 0.00158 0.00166 2.09584 A25 1.28721 -0.00001 0.00000 0.00789 0.00815 1.29536 A26 2.09457 -0.00001 0.00000 -0.00130 -0.00128 2.09329 A27 2.05713 0.00000 0.00000 0.02304 0.02279 2.07992 A28 1.72169 0.00000 0.00000 -0.02746 -0.02752 1.69417 A29 1.91876 0.00001 0.00000 0.00512 0.00424 1.92300 A30 1.57351 0.00001 0.00000 0.01254 0.01272 1.58623 A31 1.58587 -0.00001 0.00000 -0.01409 -0.01353 1.57234 A32 2.09431 -0.00001 0.00000 -0.00232 -0.00219 2.09213 A33 2.09462 0.00001 0.00000 0.00062 0.00057 2.09520 A34 1.72156 0.00000 0.00000 0.02649 0.02610 1.74766 A35 2.01199 0.00000 0.00000 0.00009 0.00008 2.01208 A36 1.28676 0.00001 0.00000 -0.00776 -0.00737 1.27940 A37 2.05715 -0.00001 0.00000 -0.01887 -0.01889 2.03826 D1 2.95104 0.00000 0.00000 -0.00479 -0.00497 2.94607 D2 1.04292 -0.00001 0.00000 -0.00650 -0.00676 1.03616 D3 -0.60428 0.00000 0.00000 -0.00792 -0.00795 -0.61223 D4 -0.01109 0.00000 0.00000 -0.01314 -0.01317 -0.02426 D5 -1.91921 -0.00001 0.00000 -0.01485 -0.01497 -1.93417 D6 2.71678 0.00000 0.00000 -0.01627 -0.01615 2.70062 D7 0.00017 0.00000 0.00000 -0.01153 -0.01147 -0.01131 D8 -2.96435 0.00000 0.00000 -0.01129 -0.01110 -2.97545 D9 2.96448 0.00000 0.00000 -0.00336 -0.00344 2.96105 D10 -0.00003 0.00000 0.00000 -0.00311 -0.00306 -0.00309 D11 -0.90474 -0.00002 0.00000 0.05497 0.05515 -0.84959 D12 -3.03743 -0.00001 0.00000 0.05090 0.05095 -2.98648 D13 1.23366 -0.00001 0.00000 0.05073 0.05088 1.28454 D14 -3.05940 -0.00001 0.00000 0.05392 0.05407 -3.00534 D15 1.09109 0.00000 0.00000 0.04986 0.04986 1.14096 D16 -0.92100 0.00000 0.00000 0.04968 0.04980 -0.87120 D17 -2.95103 0.00001 0.00000 -0.00888 -0.00859 -2.95962 D18 0.01130 0.00000 0.00000 -0.00896 -0.00880 0.00250 D19 -1.04332 0.00001 0.00000 -0.00223 -0.00196 -1.04528 D20 1.91901 0.00001 0.00000 -0.00231 -0.00218 1.91684 D21 0.60466 -0.00001 0.00000 -0.00956 -0.00947 0.59519 D22 -2.71619 -0.00002 0.00000 -0.00963 -0.00969 -2.72588 D23 3.03758 -0.00001 0.00000 0.04764 0.04761 3.08519 D24 -1.23357 -0.00002 0.00000 0.04742 0.04722 -1.18635 D25 0.90481 -0.00002 0.00000 0.05220 0.05207 0.95688 D26 0.00003 -0.00001 0.00000 -0.06469 -0.06473 -0.06470 D27 1.78518 0.00000 0.00000 -0.04665 -0.04695 1.73822 D28 -1.80085 0.00000 0.00000 -0.05071 -0.05082 -1.85167 D29 0.45632 -0.00001 0.00000 -0.05241 -0.05280 0.40352 D30 0.04825 0.00000 0.00000 -0.09673 -0.09648 -0.04823 D31 1.83340 0.00000 0.00000 -0.07868 -0.07871 1.75469 D32 -1.75262 0.00000 0.00000 -0.08275 -0.08258 -1.83520 D33 0.50454 -0.00001 0.00000 -0.08444 -0.08456 0.41999 D34 -1.78570 0.00000 0.00000 -0.04718 -0.04693 -1.83264 D35 -0.00055 0.00001 0.00000 -0.02913 -0.02916 -0.02971 D36 2.69661 0.00000 0.00000 -0.03320 -0.03303 2.66358 D37 -1.32941 0.00000 0.00000 -0.03489 -0.03501 -1.36442 D38 1.80097 -0.00001 0.00000 -0.04737 -0.04728 1.75369 D39 -2.69707 0.00000 0.00000 -0.02933 -0.02951 -2.72658 D40 0.00010 0.00000 0.00000 -0.03339 -0.03338 -0.03328 D41 2.25726 -0.00001 0.00000 -0.03509 -0.03536 2.22191 D42 -0.45625 -0.00001 0.00000 -0.05333 -0.05298 -0.50924 D43 1.32889 0.00000 0.00000 -0.03529 -0.03521 1.29369 D44 -2.25713 0.00000 0.00000 -0.03935 -0.03908 -2.29620 D45 0.00004 -0.00001 0.00000 -0.04105 -0.04105 -0.04102 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.111211 0.001800 NO RMS Displacement 0.026996 0.001200 NO Predicted change in Energy=-3.824898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086969 0.101101 0.165837 2 6 0 -0.064556 0.018189 1.534448 3 6 0 2.498848 -0.072336 0.338546 4 6 0 1.349555 0.050351 -0.430450 5 1 0 -0.777755 0.371109 -0.461729 6 1 0 1.433708 0.278791 -1.504704 7 1 0 3.486690 0.060395 -0.123109 8 1 0 -1.037479 0.243286 1.993146 9 6 0 2.310153 1.688937 1.497772 10 1 0 3.215137 1.406468 2.056045 11 1 0 2.480978 2.327722 0.619417 12 6 0 1.080022 1.700036 2.130807 13 1 0 1.004188 1.398810 3.186235 14 1 0 0.283844 2.370093 1.775251 15 1 0 0.597689 -0.615542 2.143626 16 1 0 2.499584 -0.657217 1.271029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379468 0.000000 3 C 2.424267 2.830091 0.000000 4 C 1.397232 2.421067 1.388265 0.000000 5 H 1.102040 2.148937 3.401942 2.151584 0.000000 6 H 2.153134 3.398405 2.157634 1.101494 2.446812 7 H 3.412220 3.919263 1.098441 2.159144 4.289137 8 H 2.150269 1.098932 3.917005 3.407194 2.471883 9 C 3.039378 2.903788 2.116954 2.706613 3.887350 10 H 3.881018 3.599412 2.376917 3.391476 4.832633 11 H 3.300735 3.556820 2.416503 2.751138 3.951778 12 C 2.721002 2.119979 2.892503 3.058455 3.455232 13 H 3.412937 2.403482 3.536611 3.875310 4.187975 14 H 2.788780 2.389733 3.596641 3.373731 3.182296 15 H 2.164732 1.100582 2.677274 2.763075 3.106961 16 H 2.759929 2.664653 1.100733 2.172153 3.847188 6 7 8 9 10 6 H 0.000000 7 H 2.484197 0.000000 8 H 4.282871 4.998008 0.000000 9 C 3.430967 2.581403 3.679937 0.000000 10 H 4.138125 2.575726 4.409273 1.100206 0.000000 11 H 3.131579 2.589126 4.314109 1.099425 1.857847 12 C 3.919436 3.682474 2.573884 1.383503 2.156499 13 H 4.841884 4.348095 2.631938 2.154211 2.483079 14 H 4.056333 4.381403 2.513301 2.155666 3.098370 15 H 3.848256 3.733806 1.853106 2.942836 3.308660 16 H 3.117194 1.852827 3.720641 2.364685 2.321005 11 12 13 14 15 11 H 0.000000 12 C 2.154291 0.000000 13 H 3.103601 1.100189 0.000000 14 H 2.482971 1.099680 1.858269 0.000000 15 H 3.812190 2.365314 2.304319 3.024602 0.000000 16 H 3.055291 2.882884 3.182997 3.785281 2.092933 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 -1.255654 0.695578 -0.291791 2 6 0 -0.387789 1.418652 0.499983 3 6 0 -0.375921 -1.411320 0.523145 4 6 0 -1.258698 -0.701596 -0.279524 5 1 0 -1.846921 1.213486 -1.064233 6 1 0 -1.853306 -1.233190 -1.039221 7 1 0 -0.270300 -2.497532 0.398405 8 1 0 -0.273252 2.500160 0.342268 9 6 0 1.447900 -0.693083 -0.276424 10 1 0 1.996777 -1.277472 0.477019 11 1 0 1.272209 -1.207123 -1.232264 12 6 0 1.464614 0.689502 -0.228889 13 1 0 2.004696 1.203451 0.580175 14 1 0 1.333614 1.273767 -1.151260 15 1 0 -0.102464 1.065347 1.502503 16 1 0 -0.067769 -1.027292 1.507613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761874 3.8541930 2.4515453 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 124.9637641125 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= 100.679114 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.459D-01 DiagD=T ESCF= 19.967123 Diff=-0.807D+02 RMSDP= 0.456D-01. It= 3 PL= 0.248D-01 DiagD=F ESCF= 6.007851 Diff=-0.140D+02 RMSDP= 0.423D-01. It= 4 PL= 0.636D-02 DiagD=F ESCF= -0.939184 Diff=-0.695D+01 RMSDP= 0.714D-02. It= 5 PL= 0.498D-02 DiagD=F ESCF= 3.116873 Diff= 0.406D+01 RMSDP= 0.335D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.053207 Diff=-0.637D-01 RMSDP= 0.174D-02. It= 7 PL= 0.499D-03 DiagD=F ESCF= 3.039931 Diff=-0.133D-01 RMSDP= 0.552D-03. It= 8 PL= 0.162D-03 DiagD=F ESCF= 3.042181 Diff= 0.225D-02 RMSDP= 0.374D-03. It= 9 PL= 0.117D-03 DiagD=F ESCF= 3.041529 Diff=-0.653D-03 RMSDP= 0.676D-03. It= 10 PL= 0.715D-04 DiagD=F ESCF= 3.040085 Diff=-0.144D-02 RMSDP= 0.131D-03. It= 11 PL= 0.338D-04 DiagD=F ESCF= 3.040788 Diff= 0.702D-03 RMSDP= 0.715D-04. It= 12 PL= 0.203D-04 DiagD=F ESCF= 3.040763 Diff=-0.247D-04 RMSDP= 0.117D-03. It= 13 PL= 0.162D-04 DiagD=F ESCF= 3.040718 Diff=-0.451D-04 RMSDP= 0.268D-04. 4-point extrapolation. It= 14 PL= 0.645D-05 DiagD=F ESCF= 3.040736 Diff= 0.184D-04 RMSDP= 0.163D-04. It= 15 PL= 0.672D-05 DiagD=F ESCF= 3.040737 Diff= 0.551D-06 RMSDP= 0.633D-04. It= 16 PL= 0.317D-05 DiagD=F ESCF= 3.040723 Diff=-0.135D-04 RMSDP= 0.361D-05. It= 17 PL= 0.647D-05 DiagD=F ESCF= 3.040734 Diff= 0.104D-04 RMSDP= 0.582D-05. It= 18 PL= 0.220D-05 DiagD=F ESCF= 3.040734 Diff=-0.148D-06 RMSDP= 0.710D-05. It= 19 PL= 0.102D-05 DiagD=F ESCF= 3.040733 Diff=-0.175D-06 RMSDP= 0.238D-05. It= 20 PL= 0.679D-06 DiagD=F ESCF= 3.040733 Diff= 0.384D-07 RMSDP= 0.153D-05. 3-point extrapolation. It= 21 PL= 0.443D-06 DiagD=F ESCF= 3.040733 Diff=-0.111D-07 RMSDP= 0.334D-05. It= 22 PL= 0.166D-05 DiagD=F ESCF= 3.040733 Diff=-0.881D-08 RMSDP= 0.166D-05. It= 23 PL= 0.599D-06 DiagD=F ESCF= 3.040733 Diff= 0.170D-07 RMSDP= 0.146D-05. It= 24 PL= 0.404D-06 DiagD=F ESCF= 3.040733 Diff=-0.975D-08 RMSDP= 0.333D-05. It= 25 PL= 0.299D-06 DiagD=F ESCF= 3.040733 Diff=-0.326D-07 RMSDP= 0.378D-06. It= 26 PL= 0.189D-06 DiagD=F ESCF= 3.040733 Diff= 0.208D-07 RMSDP= 0.152D-06. It= 27 PL= 0.639D-07 DiagD=F ESCF= 3.040733 Diff=-0.113D-09 RMSDP= 0.160D-06. It= 28 PL= 0.382D-07 DiagD=F ESCF= 3.040733 Diff=-0.100D-09 RMSDP= 0.611D-07. Energy= 0.111747084674 NIter= 29. Dipole moment= 0.214542 -0.006135 0.049727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000820026 -0.000017446 -0.003754174 2 6 0.000179722 0.000155650 0.003493207 3 6 -0.006052797 0.001431709 -0.003092342 4 6 0.005008994 -0.000593723 0.004067453 5 1 0.000077843 0.000258639 -0.000121847 6 1 0.000174630 -0.000103009 0.000181383 7 1 -0.000206454 0.000297271 -0.000146083 8 1 -0.000053591 -0.000203828 0.000192112 9 6 0.000253968 -0.001005999 -0.000249577 10 1 0.000010514 0.000124134 0.000238687 11 1 0.000096397 0.000026003 -0.000063655 12 6 -0.000374622 0.000010235 -0.000499600 13 1 -0.000097215 0.000042811 -0.000055731 14 1 0.000081030 0.000060480 -0.000077816 15 1 0.000064761 -0.000103642 0.000266732 16 1 0.000016794 -0.000379286 -0.000378749 ------------------------------------------------------------------- Cartesian Forces: Max 0.006052797 RMS 0.001579004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006371031 RMS 0.000761552 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 9 10 11 12 13 15 16 17 18 19 21 22 23 Eigenvalues --- -0.08394 0.00032 0.00817 0.00909 0.01144 Eigenvalues --- 0.01215 0.01404 0.02086 0.02348 0.02475 Eigenvalues --- 0.02711 0.03003 0.03401 0.03718 0.04293 Eigenvalues --- 0.04856 0.05326 0.06319 0.06742 0.07267 Eigenvalues --- 0.07448 0.08338 0.10281 0.10426 0.10507 Eigenvalues --- 0.11565 0.16608 0.18064 0.30370 0.32203 Eigenvalues --- 0.32722 0.35247 0.36431 0.36507 0.37640 Eigenvalues --- 0.38879 0.39938 0.40066 0.40980 0.41571 Eigenvalues --- 0.56194 0.859141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09564 0.08734 0.00549 0.00188 0.56802 R6 R7 R8 R9 R10 1 -0.00410 -0.09285 -0.01080 0.47260 -0.00482 R11 R12 R13 R14 R15 1 0.00473 0.17268 -0.00062 0.00107 -0.10433 R16 R17 R18 R19 A1 1 0.12508 -0.00008 0.00163 0.12731 0.02877 A2 A3 A4 A5 A6 1 0.00384 -0.03510 0.02812 -0.00258 0.07074 A7 A8 A9 A10 A11 1 -0.01328 -0.01472 0.04302 0.03154 0.06699 A12 A13 A14 A15 A16 1 -0.00401 0.02279 -0.03274 0.00621 -0.06043 A17 A18 A19 A20 A21 1 -0.03872 -0.03863 -0.05657 -0.04160 -0.04263 A22 A23 A24 A25 A26 1 -0.03083 -0.02480 0.04866 -0.06428 0.03208 A27 A28 A29 A30 A31 1 -0.06221 0.00003 -0.00031 -0.08036 -0.06141 A32 A33 A34 A35 A36 1 0.05242 0.02747 0.03774 -0.02284 -0.08201 A37 D1 D2 D3 D4 1 -0.08867 -0.03126 -0.02427 0.20018 -0.01077 D5 D6 D7 D8 D9 1 -0.00378 0.22068 0.00470 0.02828 -0.01194 D10 D11 D12 D13 D14 1 0.01164 0.03802 0.01649 0.04116 0.01323 D15 D16 D17 D18 D19 1 -0.00829 0.01637 0.12264 0.09491 -0.02298 D20 D21 D22 D23 D24 1 -0.05070 -0.17541 -0.20313 -0.00187 -0.02877 D25 D26 D27 D28 D29 1 -0.02126 0.00164 -0.07309 0.06540 -0.00150 D30 D31 D32 D33 D34 1 0.00868 -0.06605 0.07244 0.00554 0.07948 D35 D36 D37 D38 D39 1 0.00475 0.14324 0.07634 -0.05722 -0.13195 D40 D41 D42 D43 D44 1 0.00654 -0.06037 0.00431 -0.07042 0.06807 D45 1 0.00116 RFO step: Lambda0=2.407292713D-06 Lambda=-2.24302305D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01710280 RMS(Int)= 0.00020930 Iteration 2 RMS(Cart)= 0.00023190 RMS(Int)= 0.00009542 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60682 0.00299 0.00000 0.00694 0.00701 2.61383 R2 2.64039 -0.00062 0.00000 0.00031 0.00042 2.64080 R3 2.08255 0.00007 0.00000 -0.00045 -0.00045 2.08210 R4 2.07668 0.00009 0.00000 -0.00010 -0.00010 2.07658 R5 4.00618 -0.00068 0.00000 0.00053 0.00050 4.00668 R6 2.07980 -0.00023 0.00000 -0.00034 -0.00026 2.07954 R7 2.62344 -0.00637 0.00000 -0.01587 -0.01582 2.60762 R8 2.07575 0.00013 0.00000 0.00072 0.00079 2.07654 R9 4.00046 -0.00036 0.00000 0.00014 0.00001 4.00048 R10 2.08008 0.00015 0.00000 0.00012 0.00022 2.08030 R11 2.08152 -0.00018 0.00000 0.00074 0.00074 2.08226 R12 4.87815 -0.00045 0.00000 -0.01080 -0.01077 4.86737 R13 2.07909 0.00010 0.00000 0.00021 0.00021 2.07929 R14 2.07761 0.00008 0.00000 0.00028 0.00028 2.07789 R15 2.61444 -0.00023 0.00000 -0.00093 -0.00104 2.61340 R16 4.46861 0.00004 0.00000 0.00042 0.00037 4.46898 R17 2.07906 -0.00006 0.00000 -0.00017 -0.00017 2.07888 R18 2.07809 0.00000 0.00000 -0.00005 -0.00005 2.07804 R19 4.46980 0.00024 0.00000 0.00484 0.00482 4.47462 A1 2.11821 -0.00066 0.00000 -0.00324 -0.00325 2.11496 A2 2.08692 0.00046 0.00000 0.00110 0.00109 2.08801 A3 2.06567 0.00019 0.00000 0.00101 0.00100 2.06667 A4 2.09330 0.00048 0.00000 -0.00029 -0.00025 2.09306 A5 1.74376 -0.00065 0.00000 -0.00756 -0.00770 1.73606 A6 2.11491 -0.00019 0.00000 0.00114 0.00123 2.11615 A7 1.77019 0.00011 0.00000 0.00327 0.00335 1.77354 A8 2.00384 -0.00028 0.00000 0.00013 0.00002 2.00386 A9 2.09558 -0.00037 0.00000 0.00001 0.00009 2.09567 A10 1.72744 0.00041 0.00000 0.00523 0.00504 1.73249 A11 2.11387 0.00025 0.00000 0.00288 0.00291 2.11677 A12 2.00385 -0.00004 0.00000 -0.00240 -0.00248 2.00138 A13 2.11169 0.00092 0.00000 0.00362 0.00361 2.11529 A14 2.06885 -0.00025 0.00000 -0.00319 -0.00320 2.06565 A15 2.08898 -0.00065 0.00000 -0.00061 -0.00059 2.08839 A16 1.56173 0.00029 0.00000 0.00679 0.00676 1.56850 A17 1.60287 -0.00025 0.00000 -0.00957 -0.00944 1.59343 A18 1.91398 0.00005 0.00000 0.00279 0.00263 1.91660 A19 1.35077 0.00021 0.00000 0.01669 0.01677 1.36754 A20 1.36340 -0.00023 0.00000 -0.02023 -0.02009 1.34331 A21 2.34286 0.00014 0.00000 0.00413 0.00368 2.34654 A22 0.76317 0.00009 0.00000 0.00070 0.00071 0.76387 A23 2.01170 0.00007 0.00000 0.00104 0.00101 2.01272 A24 2.09584 -0.00037 0.00000 -0.00159 -0.00156 2.09429 A25 1.29536 0.00026 0.00000 -0.00710 -0.00700 1.28836 A26 2.09329 0.00026 0.00000 0.00057 0.00059 2.09388 A27 2.07992 -0.00020 0.00000 -0.01233 -0.01243 2.06749 A28 1.69417 -0.00009 0.00000 0.01678 0.01674 1.71092 A29 1.92300 -0.00036 0.00000 -0.00166 -0.00202 1.92099 A30 1.58623 -0.00016 0.00000 -0.00715 -0.00707 1.57916 A31 1.57234 0.00045 0.00000 0.00522 0.00545 1.57779 A32 2.09213 0.00040 0.00000 0.00146 0.00152 2.09365 A33 2.09520 -0.00032 0.00000 -0.00082 -0.00085 2.09435 A34 1.74766 -0.00010 0.00000 -0.01525 -0.01541 1.73225 A35 2.01208 -0.00005 0.00000 0.00098 0.00097 2.01305 A36 1.27940 -0.00017 0.00000 0.00526 0.00541 1.28481 A37 2.03826 0.00034 0.00000 0.00892 0.00889 2.04715 D1 2.94607 0.00011 0.00000 0.00224 0.00218 2.94825 D2 1.03616 0.00023 0.00000 0.00346 0.00336 1.03952 D3 -0.61223 0.00007 0.00000 0.00501 0.00500 -0.60723 D4 -0.02426 0.00014 0.00000 0.00987 0.00986 -0.01441 D5 -1.93417 0.00025 0.00000 0.01109 0.01104 -1.92313 D6 2.70062 0.00010 0.00000 0.01264 0.01268 2.71331 D7 -0.01131 0.00002 0.00000 0.00781 0.00783 -0.00348 D8 -2.97545 -0.00002 0.00000 0.00903 0.00910 -2.96635 D9 2.96105 0.00002 0.00000 0.00029 0.00026 2.96131 D10 -0.00309 -0.00002 0.00000 0.00150 0.00152 -0.00157 D11 -0.84959 0.00059 0.00000 -0.03413 -0.03405 -0.88364 D12 -2.98648 0.00032 0.00000 -0.03213 -0.03210 -3.01858 D13 1.28454 0.00036 0.00000 -0.03314 -0.03308 1.25147 D14 -3.00534 0.00027 0.00000 -0.03223 -0.03217 -3.03750 D15 1.14096 0.00000 0.00000 -0.03023 -0.03022 1.11074 D16 -0.87120 0.00004 0.00000 -0.03124 -0.03120 -0.90240 D17 -2.95962 -0.00019 0.00000 0.00441 0.00451 -2.95510 D18 0.00250 -0.00011 0.00000 0.00293 0.00298 0.00548 D19 -1.04528 -0.00020 0.00000 -0.00036 -0.00026 -1.04554 D20 1.91684 -0.00012 0.00000 -0.00185 -0.00180 1.91504 D21 0.59519 0.00028 0.00000 0.00359 0.00362 0.59881 D22 -2.72588 0.00036 0.00000 0.00210 0.00208 -2.72380 D23 3.08519 0.00034 0.00000 -0.03017 -0.03018 3.05501 D24 -1.18635 0.00042 0.00000 -0.02897 -0.02904 -1.21539 D25 0.95688 0.00061 0.00000 -0.03186 -0.03190 0.92499 D26 -0.06470 0.00042 0.00000 0.04139 0.04136 -0.02333 D27 1.73822 0.00018 0.00000 0.03199 0.03186 1.77009 D28 -1.85167 0.00025 0.00000 0.03634 0.03629 -1.81538 D29 0.40352 0.00040 0.00000 0.03421 0.03405 0.43757 D30 -0.04823 0.00024 0.00000 0.06022 0.06033 0.01210 D31 1.75469 0.00000 0.00000 0.05083 0.05083 1.80552 D32 -1.83520 0.00007 0.00000 0.05518 0.05526 -1.77994 D33 0.41999 0.00022 0.00000 0.05305 0.05301 0.47300 D34 -1.83264 0.00020 0.00000 0.03181 0.03191 -1.80073 D35 -0.02971 -0.00005 0.00000 0.02241 0.02240 -0.00731 D36 2.66358 0.00002 0.00000 0.02676 0.02683 2.69041 D37 -1.36442 0.00018 0.00000 0.02463 0.02459 -1.33983 D38 1.75369 0.00028 0.00000 0.03151 0.03154 1.78523 D39 -2.72658 0.00004 0.00000 0.02211 0.02204 -2.70454 D40 -0.03328 0.00011 0.00000 0.02646 0.02646 -0.00682 D41 2.22191 0.00026 0.00000 0.02433 0.02422 2.24613 D42 -0.50924 0.00045 0.00000 0.03313 0.03326 -0.47598 D43 1.29369 0.00021 0.00000 0.02373 0.02376 1.31745 D44 -2.29620 0.00028 0.00000 0.02808 0.02818 -2.26802 D45 -0.04102 0.00044 0.00000 0.02595 0.02594 -0.01508 Item Value Threshold Converged? Maximum Force 0.006371 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.074732 0.001800 NO RMS Displacement 0.017117 0.001200 NO Predicted change in Energy=-1.152238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085320 0.096604 0.170451 2 6 0 -0.058905 0.011611 1.543460 3 6 0 2.494081 -0.069037 0.328946 4 6 0 1.347251 0.054602 -0.428417 5 1 0 -0.781896 0.367913 -0.452678 6 1 0 1.425511 0.293122 -1.501328 7 1 0 3.479230 0.075064 -0.136033 8 1 0 -1.031572 0.227684 2.006888 9 6 0 2.314590 1.680484 1.507283 10 1 0 3.204515 1.382022 2.081431 11 1 0 2.510798 2.318994 0.633860 12 6 0 1.074575 1.708509 2.118949 13 1 0 0.977744 1.425642 3.177640 14 1 0 0.287415 2.373894 1.735704 15 1 0 0.613080 -0.613737 2.150387 16 1 0 2.505839 -0.663177 1.255622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383177 0.000000 3 C 2.419646 2.828301 0.000000 4 C 1.397453 2.422276 1.379893 0.000000 5 H 1.101800 2.152728 3.396158 2.152213 0.000000 6 H 2.151645 3.399040 2.150093 1.101886 2.444976 7 H 3.407789 3.917030 1.098859 2.152033 4.282899 8 H 2.153400 1.098878 3.915834 3.408733 2.476180 9 C 3.043919 2.901710 2.116961 2.706691 3.892624 10 H 3.877309 3.580133 2.383589 3.392759 4.831315 11 H 3.322154 3.571380 2.407477 2.758577 3.978583 12 C 2.715421 2.120242 2.894612 3.049399 3.443392 13 H 3.406751 2.396803 3.556459 3.875556 4.170652 14 H 2.770724 2.395260 3.579980 3.344516 3.155377 15 H 2.168700 1.100447 2.674417 2.763315 3.112160 16 H 2.759308 2.667603 1.100849 2.166454 3.845861 6 7 8 9 10 6 H 0.000000 7 H 2.475751 0.000000 8 H 4.283587 4.996272 0.000000 9 C 3.430303 2.575704 3.681988 0.000000 10 H 4.145687 2.588582 4.391183 1.100315 0.000000 11 H 3.137042 2.562385 4.336723 1.099573 1.858661 12 C 3.902933 3.679056 2.577063 1.382953 2.155144 13 H 4.834857 4.365996 2.615935 2.154575 2.482355 14 H 4.012886 4.356111 2.533670 2.154630 3.100453 15 H 3.849345 3.730547 1.852960 2.927827 3.271597 16 H 3.111653 1.851808 3.724421 2.364880 2.313644 11 12 13 14 15 11 H 0.000000 12 C 2.154279 0.000000 13 H 3.101476 1.100098 0.000000 14 H 2.482037 1.099652 1.858740 0.000000 15 H 3.808162 2.367866 2.312422 3.033802 0.000000 16 H 3.046302 2.901507 3.223724 3.791528 2.094179 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 -1.258078 0.692620 -0.289469 2 6 0 -0.389556 1.416282 0.507502 3 6 0 -0.377212 -1.411978 0.516401 4 6 0 -1.252239 -0.704804 -0.282559 5 1 0 -1.847528 1.210576 -1.062925 6 1 0 -1.838888 -1.234353 -1.050396 7 1 0 -0.263481 -2.496730 0.382726 8 1 0 -0.281251 2.499446 0.357307 9 6 0 1.454313 -0.688517 -0.260544 10 1 0 2.000794 -1.248967 0.512726 11 1 0 1.294269 -1.226161 -1.206263 12 6 0 1.456959 0.694333 -0.243895 13 1 0 1.999920 1.233155 0.546726 14 1 0 1.305454 1.255681 -1.177259 15 1 0 -0.096932 1.056914 1.505605 16 1 0 -0.077485 -1.037175 1.507135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777868 3.8599059 2.4547189 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 125.0216312656 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= 8.791562 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.429109 Diff=-0.536D+01 RMSDP= 0.583D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071798 Diff=-0.357D+00 RMSDP= 0.244D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.026483 Diff=-0.453D-01 RMSDP= 0.270D-03. It= 5 PL= 0.554D-03 DiagD=F ESCF= 3.038274 Diff= 0.118D-01 RMSDP= 0.156D-03. It= 6 PL= 0.233D-03 DiagD=F ESCF= 3.038135 Diff=-0.139D-03 RMSDP= 0.188D-03. It= 7 PL= 0.673D-04 DiagD=F ESCF= 3.037997 Diff=-0.138D-03 RMSDP= 0.542D-04. It= 8 PL= 0.386D-04 DiagD=F ESCF= 3.038032 Diff= 0.346D-04 RMSDP= 0.410D-04. 3-point extrapolation. It= 9 PL= 0.237D-04 DiagD=F ESCF= 3.038024 Diff=-0.831D-05 RMSDP= 0.822D-04. It= 10 PL= 0.793D-04 DiagD=F ESCF= 3.038017 Diff=-0.708D-05 RMSDP= 0.510D-04. It= 11 PL= 0.288D-04 DiagD=F ESCF= 3.038030 Diff= 0.131D-04 RMSDP= 0.385D-04. It= 12 PL= 0.185D-04 DiagD=F ESCF= 3.038022 Diff=-0.732D-05 RMSDP= 0.855D-04. 3-point extrapolation. It= 13 PL= 0.327D-05 DiagD=F ESCF= 3.038000 Diff=-0.225D-04 RMSDP= 0.831D-05. It= 14 PL= 0.211D-05 DiagD=F ESCF= 3.038014 Diff= 0.146D-04 RMSDP= 0.612D-05. It= 15 PL= 0.144D-05 DiagD=F ESCF= 3.038013 Diff=-0.162D-05 RMSDP= 0.135D-04. It= 16 PL= 0.771D-06 DiagD=F ESCF= 3.038012 Diff=-0.562D-06 RMSDP= 0.136D-05. 4-point extrapolation. It= 17 PL= 0.492D-06 DiagD=F ESCF= 3.038013 Diff= 0.325D-06 RMSDP= 0.104D-05. It= 18 PL= 0.462D-06 DiagD=F ESCF= 3.038013 Diff= 0.184D-07 RMSDP= 0.708D-06. It= 19 PL= 0.218D-06 DiagD=F ESCF= 3.038013 Diff=-0.275D-07 RMSDP= 0.536D-06. It= 20 PL= 0.159D-06 DiagD=F ESCF= 3.038013 Diff=-0.141D-08 RMSDP= 0.406D-06. 3-point extrapolation. It= 21 PL= 0.122D-06 DiagD=F ESCF= 3.038013 Diff=-0.819D-09 RMSDP= 0.102D-05. It= 22 PL= 0.480D-06 DiagD=F ESCF= 3.038013 Diff=-0.384D-09 RMSDP= 0.472D-06. It= 23 PL= 0.144D-06 DiagD=F ESCF= 3.038013 Diff= 0.756D-09 RMSDP= 0.357D-06. It= 24 PL= 0.108D-06 DiagD=F ESCF= 3.038013 Diff=-0.625D-09 RMSDP= 0.105D-05. It= 25 PL= 0.422D-07 DiagD=F ESCF= 3.038013 Diff=-0.315D-08 RMSDP= 0.208D-07. Energy= 0.111647093414 NIter= 26. Dipole moment= 0.215324 -0.001361 0.049338 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351862 -0.000095008 0.001579258 2 6 0.000128684 0.000151329 -0.001613139 3 6 0.001933610 -0.000337495 0.001175736 4 6 -0.001871994 0.000295693 -0.001221508 5 1 0.000022093 0.000001159 0.000051411 6 1 -0.000027185 -0.000080360 -0.000091340 7 1 0.000050606 0.000091416 -0.000067113 8 1 0.000052624 -0.000076338 0.000046055 9 6 0.000048585 -0.000000666 0.000351928 10 1 0.000021576 0.000190595 0.000057188 11 1 0.000077146 -0.000085834 -0.000046309 12 6 -0.000122881 0.000190557 -0.000295809 13 1 -0.000109115 -0.000057953 -0.000031773 14 1 0.000047503 0.000142617 0.000109377 15 1 0.000067790 -0.000076304 0.000044159 16 1 0.000032819 -0.000253407 -0.000048120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933610 RMS 0.000578861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002135904 RMS 0.000275149 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 9 10 11 12 13 15 17 18 19 20 21 22 23 24 Eigenvalues --- -0.08385 -0.00214 0.00774 0.01133 0.01209 Eigenvalues --- 0.01383 0.01429 0.02119 0.02421 0.02490 Eigenvalues --- 0.02706 0.02984 0.03432 0.03722 0.04327 Eigenvalues --- 0.04852 0.05327 0.06312 0.06725 0.07268 Eigenvalues --- 0.07441 0.08342 0.10296 0.10422 0.10518 Eigenvalues --- 0.11586 0.16655 0.18078 0.30420 0.32280 Eigenvalues --- 0.33165 0.35470 0.36431 0.36520 0.38104 Eigenvalues --- 0.39027 0.39939 0.40067 0.40995 0.41925 Eigenvalues --- 0.56335 0.859421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09904 0.08747 0.00556 0.00182 0.56887 R6 R7 R8 R9 R10 1 -0.00455 -0.08799 -0.01082 0.46883 -0.00505 R11 R12 R13 R14 R15 1 0.00456 0.17096 -0.00066 0.00097 -0.10488 R16 R17 R18 R19 A1 1 0.11600 -0.00015 0.00164 0.12267 0.03107 A2 A3 A4 A5 A6 1 0.00273 -0.03653 0.02667 -0.00061 0.07087 A7 A8 A9 A10 A11 1 -0.01320 -0.01341 0.04212 0.03227 0.06578 A12 A13 A14 A15 A16 1 -0.00232 0.02077 -0.03158 0.00695 -0.06303 A17 A18 A19 A20 A21 1 -0.03838 -0.03759 -0.05687 -0.04233 -0.04249 A22 A23 A24 A25 A26 1 -0.02970 -0.02440 0.04943 -0.06726 0.03134 A27 A28 A29 A30 A31 1 -0.06201 0.00107 -0.00039 -0.08003 -0.06400 A32 A33 A34 A35 A36 1 0.05095 0.02905 0.03710 -0.02242 -0.08287 A37 D1 D2 D3 D4 1 -0.08967 -0.03294 -0.02661 0.20073 -0.01125 D5 D6 D7 D8 D9 1 -0.00491 0.22243 0.00505 0.02917 -0.01258 D10 D11 D12 D13 D14 1 0.01155 0.03613 0.01562 0.03978 0.01212 D15 D16 D17 D18 D19 1 -0.00839 0.01577 0.12113 0.09285 -0.02213 D20 D21 D22 D23 D24 1 -0.05041 -0.17780 -0.20608 -0.00627 -0.03251 D25 D26 D27 D28 D29 1 -0.02489 0.00092 -0.07444 0.06717 -0.00071 D30 D31 D32 D33 D34 1 0.00944 -0.06592 0.07569 0.00781 0.08079 D35 D36 D37 D38 D39 1 0.00542 0.14704 0.07916 -0.05711 -0.13247 D40 D41 D42 D43 D44 1 0.00914 -0.05874 0.00374 -0.07162 0.07000 D45 1 0.00211 RFO step: Lambda0=1.730894905D-08 Lambda=-2.19259428D-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)= 0.02773269 RMS(Int)= 0.00052365 Iteration 2 RMS(Cart)= 0.00060142 RMS(Int)= 0.00023252 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00023252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61383 -0.00138 0.00000 -0.01269 -0.01253 2.60129 R2 2.64080 0.00009 0.00000 0.00010 0.00034 2.64115 R3 2.08210 -0.00005 0.00000 0.00057 0.00057 2.08267 R4 2.07658 -0.00004 0.00000 -0.00033 -0.00033 2.07625 R5 4.00668 0.00014 0.00000 0.02473 0.02466 4.03133 R6 2.07954 0.00017 0.00000 0.00126 0.00143 2.08098 R7 2.60762 0.00214 0.00000 0.01664 0.01674 2.62436 R8 2.07654 0.00006 0.00000 -0.00064 -0.00047 2.07607 R9 4.00048 0.00001 0.00000 -0.02630 -0.02666 3.97382 R10 2.08030 -0.00008 0.00000 -0.00071 -0.00056 2.07974 R11 2.08226 0.00007 0.00000 -0.00074 -0.00074 2.08153 R12 4.86737 0.00007 0.00000 -0.02823 -0.02813 4.83924 R13 2.07929 0.00000 0.00000 0.00060 0.00060 2.07989 R14 2.07789 0.00000 0.00000 0.00095 0.00095 2.07884 R15 2.61340 0.00010 0.00000 0.00085 0.00060 2.61400 R16 4.46898 0.00026 0.00000 -0.02200 -0.02207 4.44691 R17 2.07888 -0.00001 0.00000 -0.00092 -0.00092 2.07796 R18 2.07804 0.00001 0.00000 -0.00118 -0.00118 2.07686 R19 4.47462 -0.00003 0.00000 0.02181 0.02178 4.49640 A1 2.11496 0.00023 0.00000 0.00234 0.00229 2.11725 A2 2.08801 -0.00015 0.00000 -0.00016 -0.00014 2.08787 A3 2.06667 -0.00009 0.00000 -0.00249 -0.00248 2.06419 A4 2.09306 -0.00016 0.00000 0.00459 0.00466 2.09771 A5 1.73606 0.00021 0.00000 -0.01185 -0.01220 1.72385 A6 2.11615 0.00008 0.00000 0.00212 0.00232 2.11847 A7 1.77354 -0.00003 0.00000 0.00072 0.00098 1.77452 A8 2.00386 0.00006 0.00000 -0.00206 -0.00234 2.00153 A9 2.09567 0.00009 0.00000 -0.00386 -0.00364 2.09203 A10 1.73249 -0.00021 0.00000 0.01166 0.01122 1.74370 A11 2.11677 -0.00009 0.00000 -0.00486 -0.00489 2.11189 A12 2.00138 0.00002 0.00000 0.00456 0.00439 2.00577 A13 2.11529 -0.00029 0.00000 -0.00308 -0.00320 2.11210 A14 2.06565 0.00011 0.00000 0.00305 0.00308 2.06873 A15 2.08839 0.00018 0.00000 0.00014 0.00021 2.08860 A16 1.56850 -0.00001 0.00000 0.01772 0.01770 1.58619 A17 1.59343 0.00007 0.00000 -0.00981 -0.00954 1.58389 A18 1.91660 -0.00005 0.00000 0.00616 0.00578 1.92238 A19 1.36754 0.00004 0.00000 0.03397 0.03412 1.40166 A20 1.34331 -0.00002 0.00000 -0.02850 -0.02811 1.31520 A21 2.34654 -0.00005 0.00000 0.00707 0.00587 2.35241 A22 0.76387 -0.00002 0.00000 0.00540 0.00544 0.76931 A23 2.01272 -0.00007 0.00000 -0.00156 -0.00165 2.01106 A24 2.09429 0.00011 0.00000 -0.00385 -0.00385 2.09043 A25 1.28836 -0.00002 0.00000 -0.00268 -0.00248 1.28588 A26 2.09388 -0.00005 0.00000 -0.00067 -0.00062 2.09326 A27 2.06749 0.00000 0.00000 -0.01217 -0.01242 2.05506 A28 1.71092 0.00006 0.00000 0.02502 0.02498 1.73589 A29 1.92099 0.00010 0.00000 -0.00512 -0.00602 1.91497 A30 1.57916 -0.00001 0.00000 -0.01885 -0.01862 1.56054 A31 1.57779 -0.00007 0.00000 0.00685 0.00741 1.58520 A32 2.09365 -0.00012 0.00000 0.00333 0.00337 2.09702 A33 2.09435 0.00014 0.00000 0.00242 0.00234 2.09669 A34 1.73225 -0.00003 0.00000 -0.02636 -0.02668 1.70557 A35 2.01305 -0.00004 0.00000 0.00157 0.00151 2.01456 A36 1.28481 0.00001 0.00000 0.00227 0.00265 1.28745 A37 2.04715 -0.00002 0.00000 0.01061 0.01054 2.05769 D1 2.94825 0.00001 0.00000 -0.00606 -0.00624 2.94200 D2 1.03952 -0.00004 0.00000 -0.00074 -0.00100 1.03852 D3 -0.60723 -0.00004 0.00000 0.00658 0.00656 -0.60066 D4 -0.01441 0.00003 0.00000 -0.00379 -0.00384 -0.01824 D5 -1.92313 -0.00002 0.00000 0.00153 0.00141 -1.92172 D6 2.71331 -0.00001 0.00000 0.00885 0.00897 2.72228 D7 -0.00348 0.00004 0.00000 0.00945 0.00950 0.00602 D8 -2.96635 0.00002 0.00000 0.00873 0.00890 -2.95745 D9 2.96131 0.00001 0.00000 0.00744 0.00735 2.96865 D10 -0.00157 -0.00002 0.00000 0.00671 0.00675 0.00518 D11 -0.88364 -0.00032 0.00000 -0.05564 -0.05541 -0.93904 D12 -3.01858 -0.00021 0.00000 -0.04979 -0.04976 -3.06834 D13 1.25147 -0.00017 0.00000 -0.05123 -0.05109 1.20038 D14 -3.03750 -0.00021 0.00000 -0.05659 -0.05641 -3.09392 D15 1.11074 -0.00010 0.00000 -0.05074 -0.05076 1.05997 D16 -0.90240 -0.00006 0.00000 -0.05218 -0.05209 -0.95450 D17 -2.95510 0.00008 0.00000 -0.00561 -0.00532 -2.96043 D18 0.00548 0.00010 0.00000 -0.00458 -0.00444 0.00104 D19 -1.04554 -0.00001 0.00000 -0.00212 -0.00184 -1.04738 D20 1.91504 0.00001 0.00000 -0.00109 -0.00095 1.91409 D21 0.59881 0.00003 0.00000 0.00513 0.00518 0.60398 D22 -2.72380 0.00004 0.00000 0.00615 0.00606 -2.71773 D23 3.05501 -0.00018 0.00000 -0.04929 -0.04925 3.00576 D24 -1.21539 -0.00025 0.00000 -0.05051 -0.05065 -1.26604 D25 0.92499 -0.00028 0.00000 -0.05399 -0.05409 0.87089 D26 -0.02333 -0.00008 0.00000 0.06274 0.06270 0.03936 D27 1.77009 -0.00009 0.00000 0.03722 0.03694 1.80702 D28 -1.81538 -0.00013 0.00000 0.05633 0.05625 -1.75913 D29 0.43757 -0.00009 0.00000 0.04910 0.04877 0.48633 D30 0.01210 0.00006 0.00000 0.09520 0.09543 0.10753 D31 1.80552 0.00006 0.00000 0.06968 0.06967 1.87520 D32 -1.77994 0.00002 0.00000 0.08880 0.08899 -1.69095 D33 0.47300 0.00006 0.00000 0.08156 0.08150 0.55451 D34 -1.80073 -0.00009 0.00000 0.03829 0.03851 -1.76223 D35 -0.00731 -0.00009 0.00000 0.01278 0.01275 0.00544 D36 2.69041 -0.00013 0.00000 0.03189 0.03207 2.72247 D37 -1.33983 -0.00009 0.00000 0.02466 0.02458 -1.31525 D38 1.78523 -0.00006 0.00000 0.05420 0.05426 1.83948 D39 -2.70454 -0.00006 0.00000 0.02868 0.02850 -2.67604 D40 -0.00682 -0.00010 0.00000 0.04780 0.04781 0.04100 D41 2.24613 -0.00006 0.00000 0.04057 0.04033 2.28646 D42 -0.47598 -0.00008 0.00000 0.04920 0.04942 -0.42656 D43 1.31745 -0.00009 0.00000 0.02368 0.02366 1.34110 D44 -2.26802 -0.00013 0.00000 0.04279 0.04297 -2.22505 D45 -0.01508 -0.00008 0.00000 0.03556 0.03549 0.02041 Item Value Threshold Converged? Maximum Force 0.002136 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.117611 0.001800 NO RMS Displacement 0.027744 0.001200 NO Predicted change in Energy=-1.951216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077028 0.087465 0.181570 2 6 0 -0.054771 -0.002168 1.548856 3 6 0 2.493977 -0.055438 0.323353 4 6 0 1.333570 0.065270 -0.429979 5 1 0 -0.798571 0.349899 -0.434126 6 1 0 1.402092 0.315135 -1.500571 7 1 0 3.472723 0.099528 -0.150970 8 1 0 -1.023207 0.203592 2.025239 9 6 0 2.327896 1.664538 1.521723 10 1 0 3.191860 1.347912 2.125632 11 1 0 2.567606 2.305434 0.660356 12 6 0 1.071824 1.724122 2.098067 13 1 0 0.937110 1.461131 3.157231 14 1 0 0.300647 2.382041 1.673467 15 1 0 0.633770 -0.613966 2.152402 16 1 0 2.514021 -0.664304 1.239918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376545 0.000000 3 C 2.425319 2.828571 0.000000 4 C 1.397634 2.418227 1.388750 0.000000 5 H 1.102100 2.146953 3.402785 2.151059 0.000000 6 H 2.153422 3.394427 2.157832 1.101497 2.445696 7 H 3.411960 3.917009 1.098608 2.157544 4.287984 8 H 2.150143 1.098702 3.915878 3.406115 2.473933 9 C 3.057708 2.907876 2.102853 2.712099 3.915152 10 H 3.882046 3.563144 2.388439 3.410214 4.844784 11 H 3.369214 3.604347 2.385940 2.780290 4.043904 12 C 2.709470 2.133289 2.887726 3.035015 3.434948 13 H 3.388401 2.389967 3.571370 3.869585 4.140685 14 H 2.746059 2.413773 3.546098 3.295276 3.127272 15 H 2.164752 1.101206 2.667910 2.760394 3.109786 16 H 2.761195 2.670685 1.100551 2.171244 3.847636 6 7 8 9 10 6 H 0.000000 7 H 2.481012 0.000000 8 H 4.280871 4.996008 0.000000 9 C 3.436897 2.560818 3.690228 0.000000 10 H 4.173637 2.611564 4.368791 1.100633 0.000000 11 H 3.160588 2.518632 4.378879 1.100073 1.858380 12 C 3.878726 3.669030 2.589685 1.383271 2.153333 13 H 4.819195 4.384917 2.589527 2.156514 2.482119 14 H 3.944591 4.312830 2.573319 2.155823 3.103705 15 H 3.846786 3.724815 1.852065 2.908505 3.223896 16 H 3.115441 1.853947 3.725850 2.353203 2.300645 11 12 13 14 15 11 H 0.000000 12 C 2.154600 0.000000 13 H 3.099316 1.099610 0.000000 14 H 2.484224 1.099025 1.858687 0.000000 15 H 3.806419 2.379391 2.325452 3.052280 0.000000 16 H 3.026237 2.919063 3.268060 3.790410 2.090575 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 1.327790 -0.561857 -0.279820 2 6 0 0.544035 -1.364227 0.518181 3 6 0 0.216943 1.445346 0.507155 4 6 0 1.168931 0.826662 -0.292580 5 1 0 1.974282 -1.020326 -1.045639 6 1 0 1.690575 1.408749 -1.068697 7 1 0 -0.011537 2.510014 0.361496 8 1 0 0.549894 -2.454310 0.380949 9 6 0 -1.526651 0.533455 -0.234684 10 1 0 -2.127557 0.992978 0.564780 11 1 0 -1.455299 1.119142 -1.163146 12 6 0 -1.367338 -0.840129 -0.271059 13 1 0 -1.843377 -1.471770 0.492852 14 1 0 -1.131425 -1.343240 -1.219258 15 1 0 0.200670 -1.027354 1.508772 16 1 0 -0.028480 1.050621 1.504738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3783222 3.8587578 2.4553730 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 125.0173910537 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= 101.008546 Diff= 0.967D+02 RMSDP= 0.243D+00. It= 2 PL= 0.456D-01 DiagD=T ESCF= 20.048767 Diff=-0.810D+02 RMSDP= 0.457D-01. It= 3 PL= 0.247D-01 DiagD=F ESCF= 6.030093 Diff=-0.140D+02 RMSDP= 0.410D-01. It= 4 PL= 0.657D-02 DiagD=F ESCF= -0.602145 Diff=-0.663D+01 RMSDP= 0.659D-02. It= 5 PL= 0.482D-02 DiagD=F ESCF= 3.106556 Diff= 0.371D+01 RMSDP= 0.309D-02. It= 6 PL= 0.158D-02 DiagD=F ESCF= 3.053052 Diff=-0.535D-01 RMSDP= 0.165D-02. It= 7 PL= 0.632D-03 DiagD=F ESCF= 3.041212 Diff=-0.118D-01 RMSDP= 0.575D-03. It= 8 PL= 0.313D-03 DiagD=F ESCF= 3.042766 Diff= 0.155D-02 RMSDP= 0.397D-03. It= 9 PL= 0.207D-03 DiagD=F ESCF= 3.042028 Diff=-0.738D-03 RMSDP= 0.777D-03. It= 10 PL= 0.782D-04 DiagD=F ESCF= 3.040163 Diff=-0.187D-02 RMSDP= 0.128D-03. 4-point extrapolation. It= 11 PL= 0.549D-04 DiagD=F ESCF= 3.041171 Diff= 0.101D-02 RMSDP= 0.642D-04. It= 12 PL= 0.202D-04 DiagD=F ESCF= 3.041276 Diff= 0.105D-03 RMSDP= 0.773D-04. It= 13 PL= 0.126D-04 DiagD=F ESCF= 3.041129 Diff=-0.146D-03 RMSDP= 0.295D-04. It= 14 PL= 0.877D-05 DiagD=F ESCF= 3.041132 Diff= 0.214D-05 RMSDP= 0.204D-04. 3-point extrapolation. It= 15 PL= 0.694D-05 DiagD=F ESCF= 3.041130 Diff=-0.198D-05 RMSDP= 0.465D-04. It= 16 PL= 0.288D-04 DiagD=F ESCF= 3.041128 Diff=-0.138D-05 RMSDP= 0.221D-04. It= 17 PL= 0.950D-05 DiagD=F ESCF= 3.041131 Diff= 0.269D-05 RMSDP= 0.190D-04. It= 18 PL= 0.672D-05 DiagD=F ESCF= 3.041129 Diff=-0.167D-05 RMSDP= 0.417D-04. It= 19 PL= 0.425D-05 DiagD=F ESCF= 3.041124 Diff=-0.517D-05 RMSDP= 0.524D-05. 4-point extrapolation. It= 20 PL= 0.322D-05 DiagD=F ESCF= 3.041127 Diff= 0.317D-05 RMSDP= 0.220D-05. It= 21 PL= 0.585D-06 DiagD=F ESCF= 3.041127 Diff= 0.247D-06 RMSDP= 0.215D-05. It= 22 PL= 0.550D-06 DiagD=F ESCF= 3.041127 Diff=-0.286D-06 RMSDP= 0.110D-05. It= 23 PL= 0.356D-06 DiagD=F ESCF= 3.041127 Diff=-0.328D-08 RMSDP= 0.790D-06. 3-point extrapolation. It= 24 PL= 0.277D-06 DiagD=F ESCF= 3.041127 Diff=-0.297D-08 RMSDP= 0.176D-05. It= 25 PL= 0.113D-05 DiagD=F ESCF= 3.041127 Diff=-0.220D-08 RMSDP= 0.862D-06. It= 26 PL= 0.382D-06 DiagD=F ESCF= 3.041127 Diff= 0.422D-08 RMSDP= 0.739D-06. It= 27 PL= 0.265D-06 DiagD=F ESCF= 3.041127 Diff=-0.254D-08 RMSDP= 0.156D-05. It= 28 PL= 0.170D-06 DiagD=F ESCF= 3.041127 Diff=-0.735D-08 RMSDP= 0.215D-06. 4-point extrapolation. It= 29 PL= 0.108D-06 DiagD=F ESCF= 3.041127 Diff= 0.435D-08 RMSDP= 0.962D-07. Energy= 0.111761554092 NIter= 30. Dipole moment= -0.214790 -0.022421 0.049094 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001196058 0.000861867 -0.005888729 2 6 0.000030589 -0.000123642 0.005962937 3 6 -0.006164694 0.000648296 -0.003690049 4 6 0.005505047 -0.000948133 0.003704852 5 1 -0.000070833 0.000051579 -0.000196745 6 1 0.000133552 -0.000251413 0.000192082 7 1 -0.000000508 -0.000027318 -0.000047226 8 1 -0.000166018 -0.000064587 0.000032755 9 6 -0.000256472 0.000848567 -0.000006315 10 1 0.000048087 0.000201655 -0.000029243 11 1 -0.000071572 0.000054399 0.000064122 12 6 -0.000236889 -0.001336955 -0.000181630 13 1 0.000055045 0.000083884 0.000208398 14 1 0.000030847 0.000321197 0.000135507 15 1 -0.000136725 0.000361185 0.000001256 16 1 0.000104485 -0.000680582 -0.000261972 ------------------------------------------------------------------- Cartesian Forces: Max 0.006164694 RMS 0.001899454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006448131 RMS 0.000894665 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 18 19 20 21 22 23 24 25 Eigenvalues --- -0.08398 -0.00013 0.00363 0.01108 0.01208 Eigenvalues --- 0.01391 0.01407 0.02110 0.02327 0.02472 Eigenvalues --- 0.02714 0.03039 0.03427 0.03739 0.04308 Eigenvalues --- 0.04860 0.05305 0.06306 0.06693 0.07275 Eigenvalues --- 0.07427 0.08350 0.10300 0.10425 0.10593 Eigenvalues --- 0.11604 0.16702 0.18063 0.30465 0.32302 Eigenvalues --- 0.33606 0.35911 0.36431 0.36548 0.38509 Eigenvalues --- 0.39431 0.39950 0.40085 0.41002 0.42903 Eigenvalues --- 0.56320 0.859441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09983 0.08751 0.00553 0.00195 0.56395 R6 R7 R8 R9 R10 1 -0.00470 -0.08755 -0.01066 0.47573 -0.00479 R11 R12 R13 R14 R15 1 0.00457 0.17675 -0.00087 0.00079 -0.10490 R16 R17 R18 R19 A1 1 0.12449 -0.00002 0.00178 0.12061 0.03324 A2 A3 A4 A5 A6 1 0.00169 -0.03763 0.02487 0.00106 0.06990 A7 A8 A9 A10 A11 1 -0.01252 -0.01472 0.04253 0.02954 0.06691 A12 A13 A14 A15 A16 1 -0.00002 0.01945 -0.03093 0.00772 -0.06561 A17 A18 A19 A20 A21 1 -0.03857 -0.03777 -0.05793 -0.04246 -0.04404 A22 A23 A24 A25 A26 1 -0.03054 -0.02354 0.05212 -0.06799 0.03097 A27 A28 A29 A30 A31 1 -0.06453 0.00145 -0.00015 -0.07562 -0.06313 A32 A33 A34 A35 A36 1 0.04819 0.02906 0.03762 -0.02436 -0.08045 A37 D1 D2 D3 D4 1 -0.08717 -0.03051 -0.02509 0.20073 -0.00906 D5 D6 D7 D8 D9 1 -0.00364 0.22218 0.00463 0.02804 -0.01270 D10 D11 D12 D13 D14 1 0.01072 0.03530 0.01461 0.03952 0.01234 D15 D16 D17 D18 D19 1 -0.00836 0.01655 0.12366 0.09611 -0.02112 D20 D21 D22 D23 D24 1 -0.04867 -0.17582 -0.20336 -0.00657 -0.03243 D25 D26 D27 D28 D29 1 -0.02503 -0.00341 -0.07504 0.06168 -0.00284 D30 D31 D32 D33 D34 1 0.00459 -0.06704 0.06968 0.00516 0.07808 D35 D36 D37 D38 D39 1 0.00645 0.14317 0.07865 -0.06183 -0.13345 D40 D41 D42 D43 D44 1 0.00327 -0.06126 0.00229 -0.06933 0.06739 D45 1 0.00286 RFO step: Lambda0=8.408528846D-07 Lambda=-2.79966141D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.02553563 RMS(Int)= 0.00045752 Iteration 2 RMS(Cart)= 0.00052107 RMS(Int)= 0.00018313 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60129 0.00524 0.00000 -0.00229 -0.00214 2.59916 R2 2.64115 -0.00048 0.00000 -0.00037 -0.00013 2.64102 R3 2.08267 0.00018 0.00000 -0.00021 -0.00021 2.08246 R4 2.07625 0.00015 0.00000 0.00072 0.00072 2.07697 R5 4.03133 -0.00071 0.00000 -0.04028 -0.04037 3.99096 R6 2.08098 -0.00055 0.00000 0.00071 0.00078 2.08176 R7 2.62436 -0.00645 0.00000 0.00091 0.00101 2.62537 R8 2.07607 -0.00005 0.00000 0.00010 0.00023 2.07630 R9 3.97382 0.00057 0.00000 0.04631 0.04606 4.01987 R10 2.07974 0.00037 0.00000 -0.00083 -0.00082 2.07892 R11 2.08153 -0.00024 0.00000 0.00025 0.00025 2.08178 R12 4.83924 0.00008 0.00000 0.05062 0.05065 4.88989 R13 2.07989 -0.00004 0.00000 -0.00151 -0.00151 2.07838 R14 2.07884 -0.00003 0.00000 -0.00136 -0.00136 2.07747 R15 2.61400 -0.00016 0.00000 0.00014 -0.00011 2.61389 R16 4.44691 0.00023 0.00000 0.05576 0.05577 4.50268 R17 2.07796 0.00017 0.00000 0.00161 0.00161 2.07958 R18 2.07686 0.00012 0.00000 0.00156 0.00156 2.07842 R19 4.49640 -0.00006 0.00000 -0.02252 -0.02252 4.47388 A1 2.11725 -0.00082 0.00000 0.00001 -0.00002 2.11724 A2 2.08787 0.00053 0.00000 0.00056 0.00057 2.08843 A3 2.06419 0.00031 0.00000 -0.00064 -0.00064 2.06355 A4 2.09771 0.00053 0.00000 -0.00170 -0.00166 2.09605 A5 1.72385 -0.00053 0.00000 0.01373 0.01349 1.73735 A6 2.11847 -0.00027 0.00000 -0.00350 -0.00346 2.11501 A7 1.77452 0.00007 0.00000 -0.00114 -0.00101 1.77351 A8 2.00153 -0.00026 0.00000 -0.00254 -0.00280 1.99873 A9 2.09203 -0.00032 0.00000 0.00110 0.00137 2.09340 A10 1.74370 0.00072 0.00000 -0.02032 -0.02061 1.72309 A11 2.11189 0.00032 0.00000 0.00375 0.00366 2.11555 A12 2.00577 -0.00009 0.00000 -0.00145 -0.00161 2.00415 A13 2.11210 0.00085 0.00000 0.00130 0.00122 2.11332 A14 2.06873 -0.00028 0.00000 0.00006 0.00008 2.06881 A15 2.08860 -0.00056 0.00000 -0.00048 -0.00044 2.08816 A16 1.58619 0.00024 0.00000 -0.01570 -0.01565 1.57054 A17 1.58389 -0.00026 0.00000 -0.00656 -0.00630 1.57758 A18 1.92238 0.00011 0.00000 -0.00369 -0.00405 1.91833 A19 1.40166 0.00003 0.00000 -0.02750 -0.02732 1.37433 A20 1.31520 -0.00007 0.00000 0.01100 0.01131 1.32651 A21 2.35241 0.00016 0.00000 -0.00626 -0.00706 2.34534 A22 0.76931 0.00001 0.00000 -0.00970 -0.00960 0.75971 A23 2.01106 0.00002 0.00000 0.00256 0.00233 2.01339 A24 2.09043 -0.00031 0.00000 0.00521 0.00517 2.09560 A25 1.28588 0.00031 0.00000 0.00462 0.00472 1.29060 A26 2.09326 0.00024 0.00000 0.00361 0.00355 2.09681 A27 2.05506 -0.00015 0.00000 -0.00769 -0.00789 2.04718 A28 1.73589 -0.00016 0.00000 -0.01823 -0.01829 1.71760 A29 1.91497 -0.00034 0.00000 0.00528 0.00457 1.91954 A30 1.56054 -0.00008 0.00000 0.02311 0.02337 1.58391 A31 1.58520 0.00048 0.00000 0.00948 0.00994 1.59514 A32 2.09702 0.00044 0.00000 -0.00502 -0.00513 2.09189 A33 2.09669 -0.00042 0.00000 -0.00277 -0.00304 2.09365 A34 1.70557 0.00003 0.00000 0.02017 0.01992 1.72549 A35 2.01456 -0.00004 0.00000 -0.00792 -0.00830 2.00626 A36 1.28745 -0.00012 0.00000 0.00569 0.00595 1.29341 A37 2.05769 0.00032 0.00000 0.00815 0.00805 2.06575 D1 2.94200 0.00020 0.00000 0.01773 0.01764 2.95964 D2 1.03852 0.00027 0.00000 0.01054 0.01043 1.04895 D3 -0.60066 0.00014 0.00000 -0.00551 -0.00548 -0.60614 D4 -0.01824 0.00006 0.00000 0.01829 0.01826 0.00002 D5 -1.92172 0.00013 0.00000 0.01110 0.01105 -1.91067 D6 2.72228 0.00000 0.00000 -0.00495 -0.00485 2.71742 D7 0.00602 -0.00014 0.00000 -0.00830 -0.00827 -0.00225 D8 -2.95745 -0.00007 0.00000 -0.01390 -0.01381 -2.97126 D9 2.96865 0.00003 0.00000 -0.00874 -0.00876 2.95989 D10 0.00518 0.00009 0.00000 -0.01434 -0.01431 -0.00912 D11 -0.93904 0.00092 0.00000 0.04267 0.04290 -0.89614 D12 -3.06834 0.00054 0.00000 0.03737 0.03745 -3.03088 D13 1.20038 0.00058 0.00000 0.04507 0.04513 1.24551 D14 -3.09392 0.00051 0.00000 0.04005 0.04024 -3.05368 D15 1.05997 0.00013 0.00000 0.03475 0.03479 1.09476 D16 -0.95450 0.00018 0.00000 0.04245 0.04246 -0.91203 D17 -2.96043 0.00007 0.00000 0.01192 0.01204 -2.94839 D18 0.00104 0.00003 0.00000 0.01764 0.01770 0.01874 D19 -1.04738 0.00012 0.00000 0.00493 0.00509 -1.04228 D20 1.91409 0.00009 0.00000 0.01064 0.01075 1.92484 D21 0.60398 0.00036 0.00000 0.00295 0.00294 0.60692 D22 -2.71773 0.00032 0.00000 0.00866 0.00860 -2.70913 D23 3.00576 0.00067 0.00000 0.04387 0.04384 3.04961 D24 -1.26604 0.00070 0.00000 0.04593 0.04586 -1.22018 D25 0.87089 0.00088 0.00000 0.04606 0.04600 0.91689 D26 0.03936 0.00037 0.00000 -0.05572 -0.05579 -0.01643 D27 1.80702 0.00027 0.00000 -0.02569 -0.02592 1.78110 D28 -1.75913 0.00020 0.00000 -0.06987 -0.06990 -1.82903 D29 0.48633 0.00039 0.00000 -0.04370 -0.04389 0.44245 D30 0.10753 -0.00003 0.00000 -0.08149 -0.08128 0.02626 D31 1.87520 -0.00014 0.00000 -0.05145 -0.05141 1.82379 D32 -1.69095 -0.00020 0.00000 -0.09563 -0.09539 -1.78635 D33 0.55451 -0.00001 0.00000 -0.06946 -0.06938 0.48513 D34 -1.76223 0.00015 0.00000 -0.03611 -0.03597 -1.79820 D35 0.00544 0.00005 0.00000 -0.00608 -0.00611 -0.00067 D36 2.72247 -0.00001 0.00000 -0.05026 -0.05009 2.67239 D37 -1.31525 0.00017 0.00000 -0.02409 -0.02407 -1.33932 D38 1.83948 0.00024 0.00000 -0.06466 -0.06468 1.77480 D39 -2.67604 0.00014 0.00000 -0.03462 -0.03481 -2.71085 D40 0.04100 0.00007 0.00000 -0.07880 -0.07879 -0.03780 D41 2.28646 0.00026 0.00000 -0.05263 -0.05278 2.23368 D42 -0.42656 0.00042 0.00000 -0.04060 -0.04055 -0.46711 D43 1.34110 0.00031 0.00000 -0.01057 -0.01068 1.33042 D44 -2.22505 0.00025 0.00000 -0.05475 -0.05466 -2.27971 D45 0.02041 0.00044 0.00000 -0.02858 -0.02865 -0.00824 Item Value Threshold Converged? Maximum Force 0.006448 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.115350 0.001800 NO RMS Displacement 0.025574 0.001200 NO Predicted change in Energy=-1.223319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085848 0.100034 0.175761 2 6 0 -0.053232 0.013470 1.541384 3 6 0 2.501326 -0.074900 0.327643 4 6 0 1.344377 0.055746 -0.430323 5 1 0 -0.781834 0.377794 -0.444206 6 1 0 1.420006 0.290976 -1.503885 7 1 0 3.483812 0.073885 -0.141172 8 1 0 -1.025331 0.220508 2.010577 9 6 0 2.310634 1.681199 1.512903 10 1 0 3.197045 1.385585 2.093004 11 1 0 2.511822 2.306881 0.631643 12 6 0 1.065929 1.709958 2.115531 13 1 0 0.964443 1.435813 3.176459 14 1 0 0.286751 2.386252 1.734508 15 1 0 0.620933 -0.615138 2.144642 16 1 0 2.515045 -0.677870 1.247698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375414 0.000000 3 C 2.426562 2.829618 0.000000 4 C 1.397567 2.417173 1.389285 0.000000 5 H 1.101990 2.146197 3.402914 2.150507 0.000000 6 H 2.153519 3.394274 2.158150 1.101629 2.445109 7 H 3.412813 3.917310 1.098728 2.158963 4.287182 8 H 2.148438 1.099083 3.918780 3.405974 2.471840 9 C 3.039359 2.893093 2.127225 2.711435 3.884906 10 H 3.874018 3.570894 2.394481 3.401181 4.825408 11 H 3.311095 3.559053 2.401126 2.749238 3.965727 12 C 2.704649 2.111928 2.905620 3.048824 3.426536 13 H 3.400062 2.394199 3.572116 3.880439 4.156693 14 H 2.774319 2.404782 3.597343 3.352063 3.150011 15 H 2.162009 1.101620 2.670060 2.757518 3.107380 16 H 2.766799 2.675863 1.100119 2.173571 3.853099 6 7 8 9 10 6 H 0.000000 7 H 2.482622 0.000000 8 H 4.282065 4.998389 0.000000 9 C 3.439033 2.587618 3.675589 0.000000 10 H 4.158563 2.606594 4.380943 1.099832 0.000000 11 H 3.133116 2.555050 4.331958 1.099351 1.858465 12 C 3.903723 3.689933 2.569600 1.383213 2.155779 13 H 4.839814 4.382777 2.606808 2.154033 2.482118 14 H 4.020154 4.368800 2.547198 2.154602 3.098333 15 H 3.843346 3.727703 1.851071 2.920162 3.262194 16 H 3.115923 1.852729 3.731397 2.382713 2.331848 11 12 13 14 15 11 H 0.000000 12 C 2.156118 0.000000 13 H 3.103099 1.100464 0.000000 14 H 2.484663 1.099850 1.855215 0.000000 15 H 3.795105 2.367476 2.321431 3.047660 0.000000 16 H 3.047666 2.924858 3.254556 3.819832 2.096688 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 -1.218623 0.752342 -0.287577 2 6 0 -0.323726 1.424100 0.512214 3 6 0 -0.445029 -1.402916 0.515307 4 6 0 -1.284741 -0.643659 -0.290004 5 1 0 -1.776322 1.301989 -1.062974 6 1 0 -1.897184 -1.140128 -1.059431 7 1 0 -0.381840 -2.490212 0.370400 8 1 0 -0.166648 2.503538 0.377590 9 6 0 1.424521 -0.747900 -0.259820 10 1 0 1.948361 -1.330697 0.511911 11 1 0 1.229543 -1.281161 -1.201197 12 6 0 1.483079 0.633979 -0.243697 13 1 0 2.054407 1.148955 0.543326 14 1 0 1.369836 1.199450 -1.180227 15 1 0 -0.053489 1.043756 1.510151 16 1 0 -0.139552 -1.051165 1.511910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3706416 3.8612067 2.4558867 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 124.9878098393 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= 101.315357 Diff= 0.970D+02 RMSDP= 0.243D+00. It= 2 PL= 0.442D-01 DiagD=T ESCF= 20.117190 Diff=-0.812D+02 RMSDP= 0.458D-01. It= 3 PL= 0.252D-01 DiagD=F ESCF= 6.044531 Diff=-0.141D+02 RMSDP= 0.425D-01. It= 4 PL= 0.696D-02 DiagD=F ESCF= -0.965280 Diff=-0.701D+01 RMSDP= 0.715D-02. It= 5 PL= 0.541D-02 DiagD=F ESCF= 3.119762 Diff= 0.409D+01 RMSDP= 0.339D-02. It= 6 PL= 0.180D-02 DiagD=F ESCF= 3.054855 Diff=-0.649D-01 RMSDP= 0.178D-02. It= 7 PL= 0.590D-03 DiagD=F ESCF= 3.040975 Diff=-0.139D-01 RMSDP= 0.568D-03. It= 8 PL= 0.253D-03 DiagD=F ESCF= 3.043341 Diff= 0.237D-02 RMSDP= 0.384D-03. It= 9 PL= 0.168D-03 DiagD=F ESCF= 3.042656 Diff=-0.685D-03 RMSDP= 0.709D-03. It= 10 PL= 0.728D-04 DiagD=F ESCF= 3.041082 Diff=-0.157D-02 RMSDP= 0.131D-03. It= 11 PL= 0.310D-04 DiagD=F ESCF= 3.041876 Diff= 0.794D-03 RMSDP= 0.691D-04. It= 12 PL= 0.188D-04 DiagD=F ESCF= 3.041853 Diff=-0.231D-04 RMSDP= 0.105D-03. It= 13 PL= 0.150D-04 DiagD=F ESCF= 3.041816 Diff=-0.373D-04 RMSDP= 0.272D-04. 4-point extrapolation. It= 14 PL= 0.656D-05 DiagD=F ESCF= 3.041829 Diff= 0.132D-04 RMSDP= 0.170D-04. It= 15 PL= 0.825D-05 DiagD=F ESCF= 3.041828 Diff=-0.526D-06 RMSDP= 0.708D-04. It= 16 PL= 0.310D-05 DiagD=F ESCF= 3.041813 Diff=-0.155D-04 RMSDP= 0.507D-05. It= 17 PL= 0.767D-05 DiagD=F ESCF= 3.041826 Diff= 0.136D-04 RMSDP= 0.765D-05. It= 18 PL= 0.276D-05 DiagD=F ESCF= 3.041826 Diff=-0.257D-06 RMSDP= 0.966D-05. 3-point extrapolation. It= 19 PL= 0.127D-05 DiagD=F ESCF= 3.041826 Diff=-0.321D-06 RMSDP= 0.313D-05. It= 20 PL= 0.123D-05 DiagD=F ESCF= 3.041826 Diff= 0.999D-07 RMSDP= 0.170D-05. It= 21 PL= 0.439D-06 DiagD=F ESCF= 3.041826 Diff=-0.496D-07 RMSDP= 0.187D-05. It= 22 PL= 0.318D-06 DiagD=F ESCF= 3.041826 Diff=-0.132D-07 RMSDP= 0.727D-06. 4-point extrapolation. It= 23 PL= 0.181D-06 DiagD=F ESCF= 3.041826 Diff= 0.145D-08 RMSDP= 0.502D-06. It= 24 PL= 0.345D-06 DiagD=F ESCF= 3.041826 Diff=-0.392D-08 RMSDP= 0.205D-05. It= 25 PL= 0.105D-06 DiagD=F ESCF= 3.041826 Diff=-0.113D-07 RMSDP= 0.215D-06. It= 26 PL= 0.255D-06 DiagD=F ESCF= 3.041826 Diff= 0.133D-07 RMSDP= 0.282D-06. It= 27 PL= 0.970D-07 DiagD=F ESCF= 3.041826 Diff=-0.343D-09 RMSDP= 0.381D-06. It= 28 PL= 0.489D-07 DiagD=F ESCF= 3.041826 Diff=-0.494D-09 RMSDP= 0.114D-06. It= 29 PL= 0.341D-07 DiagD=F ESCF= 3.041826 Diff= 0.147D-09 RMSDP= 0.708D-07. Energy= 0.111787224952 NIter= 30. Dipole moment= 0.213034 -0.011193 0.051072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001637580 0.000772232 -0.008375616 2 6 -0.000668810 -0.000917798 0.008510207 3 6 -0.007385788 0.001610023 -0.004388604 4 6 0.006763252 -0.001309419 0.004345496 5 1 -0.000179616 -0.000121019 -0.000300360 6 1 0.000183776 0.000180779 0.000349278 7 1 -0.000326191 0.000101375 0.000006672 8 1 -0.000112351 0.000227256 0.000145261 9 6 0.000161951 -0.001609588 -0.000946341 10 1 0.000040363 -0.000172970 -0.000002469 11 1 0.000032054 0.000532695 0.000301993 12 6 0.000321731 0.000973306 0.000661666 13 1 0.000009791 -0.000345054 -0.000038129 14 1 -0.000219603 -0.000559287 -0.000544420 15 1 -0.000049871 0.000227549 0.000107027 16 1 -0.000208267 0.000409919 0.000168338 ------------------------------------------------------------------- Cartesian Forces: Max 0.008510207 RMS 0.002487064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007786185 RMS 0.001171548 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 9 10 11 12 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.08374 -0.00512 0.00333 0.01106 0.01157 Eigenvalues --- 0.01405 0.01448 0.02056 0.02462 0.02511 Eigenvalues --- 0.02670 0.02871 0.03417 0.03757 0.04328 Eigenvalues --- 0.04883 0.05301 0.06310 0.06678 0.07260 Eigenvalues --- 0.07443 0.08340 0.10303 0.10433 0.10677 Eigenvalues --- 0.11651 0.16764 0.18123 0.30542 0.32322 Eigenvalues --- 0.33874 0.36336 0.36432 0.36671 0.38691 Eigenvalues --- 0.39945 0.40012 0.40393 0.41015 0.49437 Eigenvalues --- 0.56372 0.859461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09597 0.08776 0.00534 0.00160 0.56898 R6 R7 R8 R9 R10 1 -0.00534 -0.09165 -0.01142 0.47093 -0.00597 R11 R12 R13 R14 R15 1 0.00459 0.17188 -0.00054 0.00105 -0.10543 R16 R17 R18 R19 A1 1 0.11754 -0.00050 0.00141 0.12155 0.03061 A2 A3 A4 A5 A6 1 0.00263 -0.03576 0.02623 0.00048 0.07011 A7 A8 A9 A10 A11 1 -0.01243 -0.01094 0.04230 0.03341 0.06555 A12 A13 A14 A15 A16 1 -0.00133 0.02084 -0.03175 0.00725 -0.06300 A17 A18 A19 A20 A21 1 -0.03703 -0.03779 -0.05797 -0.04020 -0.04252 A22 A23 A24 A25 A26 1 -0.02957 -0.02570 0.04970 -0.06731 0.03013 A27 A28 A29 A30 A31 1 -0.06006 0.00021 -0.00026 -0.07961 -0.06442 A32 A33 A34 A35 A36 1 0.05118 0.02985 0.03700 -0.02043 -0.08285 A37 D1 D2 D3 D4 1 -0.08943 -0.03185 -0.02708 0.20041 -0.01184 D5 D6 D7 D8 D9 1 -0.00707 0.22041 0.00438 0.02802 -0.01159 D10 D11 D12 D13 D14 1 0.01205 0.03803 0.01711 0.04184 0.01386 D15 D16 D17 D18 D19 1 -0.00706 0.01766 0.12190 0.09423 -0.02144 D20 D21 D22 D23 D24 1 -0.04911 -0.17772 -0.20539 -0.00538 -0.03166 D25 D26 D27 D28 D29 1 -0.02388 -0.00050 -0.07502 0.06572 -0.00119 D30 D31 D32 D33 D34 1 0.00596 -0.06857 0.07217 0.00527 0.07942 D35 D36 D37 D38 D39 1 0.00489 0.14563 0.07873 -0.05761 -0.13213 D40 D41 D42 D43 D44 1 0.00860 -0.05830 0.00229 -0.07223 0.06851 D45 1 0.00160 RFO step: Lambda0=1.126186528D-06 Lambda=-5.15101019D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.025 Iteration 1 RMS(Cart)= 0.02211059 RMS(Int)= 0.00050541 Iteration 2 RMS(Cart)= 0.00051785 RMS(Int)= 0.00022699 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59916 0.00763 0.00000 0.01976 0.01981 2.61897 R2 2.64102 -0.00049 0.00000 -0.00047 -0.00041 2.64061 R3 2.08246 0.00028 0.00000 -0.00061 -0.00061 2.08185 R4 2.07697 0.00020 0.00000 0.00036 0.00036 2.07732 R5 3.99096 -0.00040 0.00000 -0.05613 -0.05614 3.93482 R6 2.08176 -0.00060 0.00000 -0.00061 -0.00031 2.08145 R7 2.62537 -0.00779 0.00000 -0.01302 -0.01301 2.61236 R8 2.07630 -0.00011 0.00000 0.00110 0.00113 2.07742 R9 4.01987 0.00013 0.00000 0.05537 0.05525 4.07512 R10 2.07892 0.00059 0.00000 -0.00012 0.00006 2.07899 R11 2.08178 -0.00029 0.00000 0.00070 0.00070 2.08248 R12 4.88989 -0.00041 0.00000 0.07740 0.07748 4.96737 R13 2.07838 0.00008 0.00000 -0.00306 -0.00306 2.07532 R14 2.07747 0.00007 0.00000 -0.00142 -0.00142 2.07606 R15 2.61389 -0.00009 0.00000 0.00117 0.00111 2.61500 R16 4.50268 -0.00079 0.00000 0.01444 0.01434 4.51701 R17 2.07958 0.00005 0.00000 0.00148 0.00148 2.08106 R18 2.07842 0.00000 0.00000 0.00243 0.00243 2.08085 R19 4.47388 0.00011 0.00000 0.00121 0.00107 4.47495 A1 2.11724 -0.00115 0.00000 -0.00686 -0.00673 2.11051 A2 2.08843 0.00072 0.00000 0.00201 0.00183 2.09027 A3 2.06355 0.00044 0.00000 0.00157 0.00140 2.06495 A4 2.09605 0.00073 0.00000 0.00221 0.00213 2.09819 A5 1.73735 -0.00073 0.00000 -0.00200 -0.00222 1.73512 A6 2.11501 -0.00042 0.00000 -0.00687 -0.00675 2.10826 A7 1.77351 0.00005 0.00000 -0.00500 -0.00483 1.76867 A8 1.99873 -0.00021 0.00000 -0.00357 -0.00379 1.99494 A9 2.09340 -0.00048 0.00000 -0.00217 -0.00252 2.09087 A10 1.72309 0.00120 0.00000 -0.00970 -0.00976 1.71333 A11 2.11555 0.00033 0.00000 0.00646 0.00665 2.12221 A12 2.00415 0.00003 0.00000 0.00095 0.00104 2.00519 A13 2.11332 0.00099 0.00000 0.00594 0.00608 2.11939 A14 2.06881 -0.00030 0.00000 -0.00161 -0.00172 2.06709 A15 2.08816 -0.00070 0.00000 -0.00306 -0.00314 2.08502 A16 1.57054 0.00030 0.00000 0.00520 0.00534 1.57588 A17 1.57758 -0.00031 0.00000 -0.05492 -0.05482 1.52277 A18 1.91833 0.00018 0.00000 -0.00600 -0.00621 1.91212 A19 1.37433 0.00004 0.00000 0.01766 0.01787 1.39221 A20 1.32651 -0.00008 0.00000 -0.05032 -0.05058 1.27593 A21 2.34534 0.00026 0.00000 -0.01565 -0.01599 2.32935 A22 0.75971 0.00019 0.00000 -0.00877 -0.00874 0.75097 A23 2.01339 0.00009 0.00000 0.01429 0.01371 2.02710 A24 2.09560 -0.00048 0.00000 0.00379 0.00360 2.09920 A25 1.29060 0.00032 0.00000 -0.00433 -0.00432 1.28628 A26 2.09681 0.00033 0.00000 0.00559 0.00457 2.10138 A27 2.04718 -0.00002 0.00000 -0.05766 -0.05768 1.98950 A28 1.71760 -0.00027 0.00000 0.00826 0.00835 1.72595 A29 1.91954 -0.00039 0.00000 0.00636 0.00605 1.92559 A30 1.58391 -0.00033 0.00000 0.02934 0.02937 1.61328 A31 1.59514 0.00041 0.00000 0.02029 0.02073 1.61587 A32 2.09189 0.00058 0.00000 -0.00149 -0.00205 2.08983 A33 2.09365 -0.00049 0.00000 -0.01216 -0.01253 2.08112 A34 1.72549 0.00001 0.00000 -0.01044 -0.01043 1.71506 A35 2.00626 0.00006 0.00000 -0.01171 -0.01251 1.99375 A36 1.29341 -0.00033 0.00000 0.04689 0.04706 1.34047 A37 2.06575 0.00022 0.00000 0.02494 0.02487 2.09062 D1 2.95964 -0.00008 0.00000 0.01082 0.01067 2.97031 D2 1.04895 0.00007 0.00000 0.01740 0.01724 1.06619 D3 -0.60614 0.00015 0.00000 -0.01262 -0.01266 -0.61880 D4 0.00002 -0.00017 0.00000 0.03179 0.03175 0.03177 D5 -1.91067 -0.00002 0.00000 0.03838 0.03833 -1.87235 D6 2.71742 0.00005 0.00000 0.00836 0.00843 2.72585 D7 -0.00225 -0.00013 0.00000 0.00984 0.00991 0.00767 D8 -2.97126 0.00002 0.00000 0.00177 0.00191 -2.96935 D9 2.95989 0.00000 0.00000 -0.01079 -0.01081 2.94908 D10 -0.00912 0.00014 0.00000 -0.01885 -0.01882 -0.02794 D11 -0.89614 0.00110 0.00000 -0.03688 -0.03697 -0.93311 D12 -3.03088 0.00071 0.00000 -0.04968 -0.04967 -3.08055 D13 1.24551 0.00065 0.00000 -0.03945 -0.03959 1.20592 D14 -3.05368 0.00056 0.00000 -0.03685 -0.03685 -3.09053 D15 1.09476 0.00017 0.00000 -0.04965 -0.04955 1.04522 D16 -0.91203 0.00011 0.00000 -0.03942 -0.03947 -0.95150 D17 -2.94839 -0.00018 0.00000 -0.00461 -0.00441 -2.95280 D18 0.01874 -0.00029 0.00000 0.00370 0.00382 0.02257 D19 -1.04228 0.00010 0.00000 0.00728 0.00741 -1.03487 D20 1.92484 0.00000 0.00000 0.01559 0.01564 1.94049 D21 0.60692 0.00016 0.00000 -0.01957 -0.01949 0.58744 D22 -2.70913 0.00006 0.00000 -0.01126 -0.01125 -2.72039 D23 3.04961 0.00078 0.00000 -0.02377 -0.02395 3.02566 D24 -1.22018 0.00086 0.00000 -0.00960 -0.00995 -1.23012 D25 0.91689 0.00113 0.00000 -0.02875 -0.02871 0.88818 D26 -0.01643 0.00063 0.00000 0.03928 0.03945 0.02303 D27 1.78110 0.00024 0.00000 0.07974 0.07968 1.86078 D28 -1.82903 0.00063 0.00000 0.01556 0.01571 -1.81332 D29 0.44245 0.00060 0.00000 0.03147 0.03127 0.47371 D30 0.02626 0.00010 0.00000 0.05490 0.05473 0.08099 D31 1.82379 -0.00029 0.00000 0.09536 0.09496 1.91875 D32 -1.78635 0.00009 0.00000 0.03118 0.03099 -1.75536 D33 0.48513 0.00007 0.00000 0.04709 0.04655 0.53168 D34 -1.79820 0.00037 0.00000 0.03489 0.03515 -1.76305 D35 -0.00067 -0.00002 0.00000 0.07536 0.07537 0.07470 D36 2.67239 0.00037 0.00000 0.01118 0.01140 2.68379 D37 -1.33932 0.00034 0.00000 0.02709 0.02696 -1.31236 D38 1.77480 0.00053 0.00000 -0.03120 -0.03108 1.74373 D39 -2.71085 0.00014 0.00000 0.00927 0.00915 -2.70171 D40 -0.03780 0.00053 0.00000 -0.05491 -0.05483 -0.09262 D41 2.23368 0.00050 0.00000 -0.03900 -0.03926 2.19441 D42 -0.46711 0.00058 0.00000 0.03455 0.03489 -0.43222 D43 1.33042 0.00019 0.00000 0.07501 0.07512 1.40554 D44 -2.27971 0.00058 0.00000 0.01083 0.01114 -2.26857 D45 -0.00824 0.00055 0.00000 0.02674 0.02671 0.01847 Item Value Threshold Converged? Maximum Force 0.007786 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.093388 0.001800 NO RMS Displacement 0.022194 0.001200 NO Predicted change in Energy=-3.567612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090983 0.105049 0.177338 2 6 0 -0.035399 0.013804 1.554442 3 6 0 2.504647 -0.082508 0.309235 4 6 0 1.347279 0.061500 -0.432921 5 1 0 -0.776225 0.403908 -0.432831 6 1 0 1.417923 0.301486 -1.506149 7 1 0 3.482935 0.064013 -0.170347 8 1 0 -1.004404 0.209389 2.035246 9 6 0 2.304198 1.680648 1.534560 10 1 0 3.176915 1.374966 2.127007 11 1 0 2.514592 2.268329 0.630519 12 6 0 1.045270 1.705200 2.108491 13 1 0 0.929624 1.485232 3.181332 14 1 0 0.282081 2.387020 1.702082 15 1 0 0.640606 -0.627775 2.141470 16 1 0 2.526551 -0.680066 1.232695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385898 0.000000 3 C 2.424530 2.830485 0.000000 4 C 1.397353 2.421505 1.382401 0.000000 5 H 1.101668 2.156446 3.398732 2.150933 0.000000 6 H 2.152553 3.400312 2.150358 1.101999 2.444747 7 H 3.409972 3.918684 1.099325 2.151738 4.280756 8 H 2.159301 1.099271 3.921448 3.412350 2.486223 9 C 3.036921 2.872712 2.156460 2.721823 3.871653 10 H 3.864825 3.535470 2.424968 3.409691 4.808642 11 H 3.280097 3.526892 2.372711 2.713600 3.928900 12 C 2.683375 2.082219 2.926261 3.041667 3.386668 13 H 3.410602 2.396484 3.631452 3.906952 4.140212 14 H 2.751137 2.398904 3.602553 3.331806 3.100096 15 H 2.167240 1.101457 2.670028 2.757168 3.114290 16 H 2.768064 2.673680 1.100152 2.171377 3.854518 6 7 8 9 10 6 H 0.000000 7 H 2.470837 0.000000 8 H 4.291576 5.002198 0.000000 9 C 3.454488 2.628619 3.655425 0.000000 10 H 4.176869 2.662721 4.341706 1.098212 0.000000 11 H 3.104273 2.537339 4.312288 1.098601 1.864469 12 C 3.895498 3.718711 2.538499 1.383799 2.157153 13 H 4.859235 4.446685 2.584908 2.153949 2.484769 14 H 3.991533 4.375822 2.551101 2.148483 3.095945 15 H 3.843549 3.728525 1.848833 2.909415 3.231724 16 H 3.113481 1.853874 3.728654 2.390300 2.333650 11 12 13 14 15 11 H 0.000000 12 C 2.158801 0.000000 13 H 3.103548 1.101249 0.000000 14 H 2.479201 1.101137 1.849517 0.000000 15 H 3.765928 2.368040 2.372687 3.067668 0.000000 16 H 3.009285 2.941209 3.322029 3.829489 2.094134 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 -1.071091 0.941851 -0.286166 2 6 0 -0.066559 1.443405 0.526282 3 6 0 -0.692402 -1.316971 0.509236 4 6 0 -1.373778 -0.422298 -0.294703 5 1 0 -1.509518 1.579264 -1.070486 6 1 0 -2.059846 -0.802735 -1.068641 7 1 0 -0.823325 -2.397775 0.356806 8 1 0 0.271975 2.482746 0.409821 9 6 0 1.293332 -0.963759 -0.253931 10 1 0 1.714659 -1.610577 0.527209 11 1 0 0.970859 -1.465860 -1.176336 12 6 0 1.555724 0.394932 -0.251237 13 1 0 2.246264 0.816457 0.495904 14 1 0 1.523404 0.950856 -1.201189 15 1 0 0.117480 1.015892 1.524566 16 1 0 -0.323309 -1.031237 1.505460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3698483 3.8636244 2.4605531 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 125.0071542731 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= 9.486587 Diff= 0.515D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.585640 Diff=-0.590D+01 RMSDP= 0.706D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.116870 Diff=-0.469D+00 RMSDP= 0.364D-02. It= 4 PL= 0.179D-02 DiagD=F ESCF= 3.031534 Diff=-0.853D-01 RMSDP= 0.637D-03. It= 5 PL= 0.754D-03 DiagD=F ESCF= 3.050509 Diff= 0.190D-01 RMSDP= 0.325D-03. It= 6 PL= 0.326D-03 DiagD=F ESCF= 3.049832 Diff=-0.677D-03 RMSDP= 0.315D-03. It= 7 PL= 0.896D-04 DiagD=F ESCF= 3.049397 Diff=-0.435D-03 RMSDP= 0.434D-04. It= 8 PL= 0.502D-04 DiagD=F ESCF= 3.049568 Diff= 0.171D-03 RMSDP= 0.316D-04. 3-point extrapolation. It= 9 PL= 0.299D-04 DiagD=F ESCF= 3.049563 Diff=-0.508D-05 RMSDP= 0.593D-04. It= 10 PL= 0.996D-04 DiagD=F ESCF= 3.049558 Diff=-0.510D-05 RMSDP= 0.407D-04. It= 11 PL= 0.380D-04 DiagD=F ESCF= 3.049567 Diff= 0.914D-05 RMSDP= 0.300D-04. It= 12 PL= 0.236D-04 DiagD=F ESCF= 3.049562 Diff=-0.449D-05 RMSDP= 0.614D-04. It= 13 PL= 0.305D-05 DiagD=F ESCF= 3.049551 Diff=-0.119D-04 RMSDP= 0.751D-05. It= 14 PL= 0.243D-05 DiagD=F ESCF= 3.049557 Diff= 0.649D-05 RMSDP= 0.568D-05. 3-point extrapolation. It= 15 PL= 0.216D-05 DiagD=F ESCF= 3.049557 Diff=-0.160D-06 RMSDP= 0.173D-04. It= 16 PL= 0.100D-04 DiagD=F ESCF= 3.049557 Diff=-0.498D-07 RMSDP= 0.636D-05. It= 17 PL= 0.251D-05 DiagD=F ESCF= 3.049557 Diff= 0.104D-06 RMSDP= 0.481D-05. It= 18 PL= 0.200D-05 DiagD=F ESCF= 3.049557 Diff=-0.114D-06 RMSDP= 0.153D-04. It= 19 PL= 0.336D-06 DiagD=F ESCF= 3.049556 Diff=-0.655D-06 RMSDP= 0.149D-06. It= 20 PL= 0.225D-06 DiagD=F ESCF= 3.049557 Diff= 0.502D-06 RMSDP= 0.103D-06. It= 21 PL= 0.125D-06 DiagD=F ESCF= 3.049557 Diff=-0.655D-10 RMSDP= 0.125D-06. It= 22 PL= 0.246D-07 DiagD=F ESCF= 3.049557 Diff=-0.560D-10 RMSDP= 0.218D-07. Energy= 0.112071337867 NIter= 23. Dipole moment= 0.211391 -0.036988 0.048640 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000870199 0.001277148 0.001610497 2 6 0.000613024 0.000370368 -0.001124953 3 6 -0.001637248 0.000529940 -0.000082950 4 6 0.000740297 -0.001408847 0.000887511 5 1 -0.000279947 -0.001015260 0.000178296 6 1 -0.000121860 0.000371485 0.000083905 7 1 -0.000365637 0.000411940 0.000833217 8 1 -0.000211852 0.000332509 -0.000664343 9 6 -0.000888778 -0.005125942 -0.003443278 10 1 0.000528082 0.000177563 -0.000137476 11 1 0.000666682 0.002347564 0.001463562 12 6 0.000567019 0.003949777 0.001584956 13 1 0.000039140 -0.001905947 -0.000435725 14 1 -0.000678103 -0.001088230 -0.000809360 15 1 0.000244352 0.000262787 0.000116120 16 1 -0.000085369 0.000513144 -0.000059980 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125942 RMS 0.001356057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002087846 RMS 0.000447844 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 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.08373 0.00088 0.00603 0.01142 0.01259 Eigenvalues --- 0.01388 0.01432 0.02098 0.02380 0.02472 Eigenvalues --- 0.02651 0.02883 0.03420 0.03793 0.04320 Eigenvalues --- 0.04890 0.05295 0.06315 0.06703 0.07252 Eigenvalues --- 0.07451 0.08319 0.10276 0.10438 0.10606 Eigenvalues --- 0.11714 0.16769 0.18084 0.30503 0.32388 Eigenvalues --- 0.33832 0.36361 0.36435 0.36712 0.38699 Eigenvalues --- 0.39946 0.40014 0.40411 0.41034 0.50007 Eigenvalues --- 0.56400 0.859291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09403 0.08738 0.00535 0.00158 0.56885 R6 R7 R8 R9 R10 1 -0.00737 -0.09332 -0.01171 0.47012 -0.00511 R11 R12 R13 R14 R15 1 0.00461 0.17228 -0.00052 0.00106 -0.10506 R16 R17 R18 R19 A1 1 0.11838 -0.00049 0.00138 0.12161 0.03118 A2 A3 A4 A5 A6 1 0.00217 -0.03611 0.02631 0.00139 0.07173 A7 A8 A9 A10 A11 1 -0.01219 -0.00772 0.04057 0.03298 0.06484 A12 A13 A14 A15 A16 1 -0.00272 0.01988 -0.03112 0.00771 -0.06300 A17 A18 A19 A20 A21 1 -0.03541 -0.03790 -0.05737 -0.04048 -0.04150 A22 A23 A24 A25 A26 1 -0.02953 -0.02949 0.04860 -0.06758 0.02626 A27 A28 A29 A30 A31 1 -0.06027 0.00185 0.00039 -0.07986 -0.06709 A32 A33 A34 A35 A36 1 0.05270 0.03264 0.03541 -0.01560 -0.08418 A37 D1 D2 D3 D4 1 -0.08834 -0.03155 -0.02757 0.20031 -0.01147 D5 D6 D7 D8 D9 1 -0.00749 0.22039 0.00360 0.02765 -0.01199 D10 D11 D12 D13 D14 1 0.01206 0.03703 0.01615 0.04180 0.01237 D15 D16 D17 D18 D19 1 -0.00851 0.01714 0.12338 0.09552 -0.02179 D20 D21 D22 D23 D24 1 -0.04964 -0.17781 -0.20567 -0.00747 -0.03315 D25 D26 D27 D28 D29 1 -0.02474 -0.00251 -0.07536 0.06460 -0.00016 D30 D31 D32 D33 D34 1 0.00451 -0.06834 0.07163 0.00686 0.07845 D35 D36 D37 D38 D39 1 0.00560 0.14557 0.08080 -0.05928 -0.13213 D40 D41 D42 D43 D44 1 0.00783 -0.05693 0.00211 -0.07073 0.06923 D45 1 0.00447 RFO step: Lambda0=7.746702440D-07 Lambda=-8.64519282D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.02121230 RMS(Int)= 0.00048973 Iteration 2 RMS(Cart)= 0.00046504 RMS(Int)= 0.00025662 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00025662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61897 -0.00209 0.00000 -0.00254 -0.00249 2.61648 R2 2.64061 -0.00075 0.00000 0.00038 0.00048 2.64110 R3 2.08185 -0.00015 0.00000 0.00018 0.00018 2.08203 R4 2.07732 -0.00004 0.00000 -0.00101 -0.00101 2.07631 R5 3.93482 -0.00028 0.00000 0.07225 0.07220 4.00702 R6 2.08145 0.00007 0.00000 -0.00191 -0.00173 2.07972 R7 2.61236 -0.00154 0.00000 -0.00309 -0.00304 2.60932 R8 2.07742 -0.00001 0.00000 -0.00080 -0.00078 2.07664 R9 4.07512 -0.00026 0.00000 -0.06883 -0.06889 4.00622 R10 2.07899 -0.00031 0.00000 0.00130 0.00136 2.08035 R11 2.08248 -0.00001 0.00000 -0.00037 -0.00037 2.08211 R12 4.96737 -0.00090 0.00000 -0.09473 -0.09471 4.87266 R13 2.07532 0.00030 0.00000 0.00330 0.00330 2.07862 R14 2.07606 0.00018 0.00000 0.00186 0.00186 2.07791 R15 2.61500 -0.00007 0.00000 -0.00082 -0.00092 2.61408 R16 4.51701 -0.00056 0.00000 -0.03400 -0.03402 4.48299 R17 2.08106 -0.00005 0.00000 -0.00228 -0.00228 2.07878 R18 2.08085 0.00009 0.00000 -0.00279 -0.00279 2.07806 R19 4.47495 -0.00056 0.00000 0.01566 0.01558 4.49053 A1 2.11051 0.00008 0.00000 0.00285 0.00296 2.11347 A2 2.09027 -0.00033 0.00000 -0.00082 -0.00098 2.08929 A3 2.06495 0.00032 0.00000 0.00176 0.00160 2.06655 A4 2.09819 -0.00034 0.00000 -0.00229 -0.00236 2.09582 A5 1.73512 0.00061 0.00000 -0.00514 -0.00528 1.72985 A6 2.10826 -0.00011 0.00000 0.00649 0.00645 2.11470 A7 1.76867 -0.00010 0.00000 0.00347 0.00354 1.77222 A8 1.99494 0.00031 0.00000 0.00763 0.00736 2.00229 A9 2.09087 0.00009 0.00000 0.00306 0.00279 2.09366 A10 1.71333 0.00055 0.00000 0.01800 0.01806 1.73140 A11 2.12221 -0.00006 0.00000 -0.00624 -0.00611 2.11610 A12 2.00519 -0.00007 0.00000 -0.00248 -0.00244 2.00275 A13 2.11939 -0.00019 0.00000 -0.00388 -0.00370 2.11569 A14 2.06709 -0.00009 0.00000 -0.00027 -0.00039 2.06670 A15 2.08502 0.00026 0.00000 0.00273 0.00262 2.08764 A16 1.57588 0.00002 0.00000 0.00337 0.00356 1.57944 A17 1.52277 0.00085 0.00000 0.05740 0.05754 1.58030 A18 1.91212 -0.00029 0.00000 0.00438 0.00423 1.91635 A19 1.39221 -0.00013 0.00000 -0.00923 -0.00899 1.38321 A20 1.27593 0.00066 0.00000 0.05132 0.05108 1.32701 A21 2.32935 -0.00017 0.00000 0.01591 0.01576 2.34512 A22 0.75097 0.00005 0.00000 0.01173 0.01182 0.76279 A23 2.02710 -0.00048 0.00000 -0.01164 -0.01258 2.01452 A24 2.09920 0.00029 0.00000 -0.00524 -0.00562 2.09359 A25 1.28628 0.00008 0.00000 0.00855 0.00852 1.29480 A26 2.10138 -0.00004 0.00000 -0.00633 -0.00743 2.09395 A27 1.98950 0.00079 0.00000 0.06230 0.06236 2.05186 A28 1.72595 -0.00021 0.00000 -0.00815 -0.00811 1.71784 A29 1.92559 -0.00041 0.00000 -0.00470 -0.00486 1.92073 A30 1.61328 -0.00034 0.00000 -0.03360 -0.03347 1.57981 A31 1.61587 -0.00015 0.00000 -0.03128 -0.03092 1.58495 A32 2.08983 0.00008 0.00000 0.00604 0.00529 2.09513 A33 2.08112 0.00021 0.00000 0.01167 0.01102 2.09214 A34 1.71506 -0.00042 0.00000 0.00856 0.00861 1.72367 A35 1.99375 0.00018 0.00000 0.01794 0.01668 2.01044 A36 1.34047 -0.00043 0.00000 -0.04513 -0.04500 1.29547 A37 2.09062 -0.00007 0.00000 -0.03574 -0.03561 2.05501 D1 2.97031 0.00026 0.00000 -0.02110 -0.02118 2.94913 D2 1.06619 0.00010 0.00000 -0.02099 -0.02106 1.04513 D3 -0.61880 -0.00003 0.00000 0.01142 0.01142 -0.60738 D4 0.03177 -0.00019 0.00000 -0.04308 -0.04311 -0.01134 D5 -1.87235 -0.00036 0.00000 -0.04297 -0.04299 -1.91534 D6 2.72585 -0.00049 0.00000 -0.01056 -0.01051 2.71534 D7 0.00767 -0.00005 0.00000 -0.00798 -0.00795 -0.00028 D8 -2.96935 0.00010 0.00000 0.00167 0.00171 -2.96764 D9 2.94908 0.00032 0.00000 0.01339 0.01340 2.96248 D10 -0.02794 0.00048 0.00000 0.02305 0.02306 -0.00488 D11 -0.93311 0.00006 0.00000 0.02801 0.02795 -0.90516 D12 -3.08055 0.00025 0.00000 0.03848 0.03861 -3.04194 D13 1.20592 0.00011 0.00000 0.02489 0.02469 1.23061 D14 -3.09053 0.00024 0.00000 0.03113 0.03116 -3.05936 D15 1.04522 0.00044 0.00000 0.04159 0.04183 1.08704 D16 -0.95150 0.00029 0.00000 0.02801 0.02791 -0.92360 D17 -2.95280 0.00014 0.00000 -0.00275 -0.00266 -2.95546 D18 0.02257 -0.00005 0.00000 -0.01278 -0.01273 0.00984 D19 -1.03487 0.00006 0.00000 -0.01255 -0.01250 -1.04738 D20 1.94049 -0.00013 0.00000 -0.02259 -0.02256 1.91792 D21 0.58744 0.00027 0.00000 0.01439 0.01440 0.60184 D22 -2.72039 0.00008 0.00000 0.00435 0.00434 -2.71605 D23 3.02566 0.00011 0.00000 0.01799 0.01772 3.04338 D24 -1.23012 -0.00039 0.00000 0.00514 0.00497 -1.22515 D25 0.88818 -0.00015 0.00000 0.02124 0.02131 0.90950 D26 0.02303 0.00000 0.00000 -0.02495 -0.02480 -0.00178 D27 1.86078 -0.00068 0.00000 -0.06770 -0.06775 1.79303 D28 -1.81332 0.00035 0.00000 0.01157 0.01177 -1.80155 D29 0.47371 0.00004 0.00000 -0.02068 -0.02079 0.45293 D30 0.08099 -0.00001 0.00000 -0.03678 -0.03691 0.04408 D31 1.91875 -0.00069 0.00000 -0.07952 -0.07986 1.83889 D32 -1.75536 0.00034 0.00000 -0.00025 -0.00033 -1.75569 D33 0.53168 0.00003 0.00000 -0.03250 -0.03289 0.49879 D34 -1.76305 0.00002 0.00000 -0.02958 -0.02935 -1.79240 D35 0.07470 -0.00065 0.00000 -0.07233 -0.07230 0.00240 D36 2.68379 0.00037 0.00000 0.00694 0.00722 2.69101 D37 -1.31236 0.00007 0.00000 -0.02531 -0.02534 -1.33770 D38 1.74373 0.00085 0.00000 0.04639 0.04639 1.79011 D39 -2.70171 0.00017 0.00000 0.00364 0.00344 -2.69827 D40 -0.09262 0.00120 0.00000 0.08291 0.08297 -0.00966 D41 2.19441 0.00089 0.00000 0.05066 0.05041 2.24482 D42 -0.43222 0.00001 0.00000 -0.02436 -0.02414 -0.45636 D43 1.40554 -0.00067 0.00000 -0.06710 -0.06708 1.33845 D44 -2.26857 0.00036 0.00000 0.01217 0.01244 -2.25613 D45 0.01847 0.00005 0.00000 -0.02008 -0.02012 -0.00165 Item Value Threshold Converged? Maximum Force 0.002088 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.076009 0.001800 NO RMS Displacement 0.021176 0.001200 NO Predicted change in Energy=-4.652636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083997 0.097117 0.173116 2 6 0 -0.055190 0.006370 1.547691 3 6 0 2.494317 -0.069019 0.325442 4 6 0 1.344827 0.059477 -0.428716 5 1 0 -0.784634 0.371288 -0.446713 6 1 0 1.421331 0.300849 -1.501032 7 1 0 3.477350 0.078594 -0.143025 8 1 0 -1.025413 0.217513 2.018121 9 6 0 2.316981 1.677482 1.514011 10 1 0 3.199289 1.380058 2.099655 11 1 0 2.523120 2.307937 0.637016 12 6 0 1.070357 1.712318 2.112565 13 1 0 0.961451 1.445009 3.174062 14 1 0 0.290398 2.377866 1.715119 15 1 0 0.620839 -0.620786 2.148399 16 1 0 2.508555 -0.671881 1.246460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384581 0.000000 3 C 2.420835 2.828349 0.000000 4 C 1.397608 2.422612 1.380795 0.000000 5 H 1.101761 2.154739 3.397295 2.152244 0.000000 6 H 2.152380 3.400227 2.150374 1.101805 2.445983 7 H 3.408098 3.916960 1.098911 2.151660 4.282803 8 H 2.156231 1.098736 3.916090 3.410283 2.481337 9 C 3.046600 2.901886 2.120003 2.708729 3.894946 10 H 3.881048 3.575376 2.396798 3.402297 4.834589 11 H 3.324492 3.574104 2.397463 2.753131 3.983255 12 C 2.709842 2.120424 2.897350 3.043900 3.433549 13 H 3.404764 2.397566 3.571638 3.879006 4.160733 14 H 2.760832 2.402386 3.574313 3.329081 3.139359 15 H 2.169177 1.100541 2.671617 2.761963 3.113547 16 H 2.760780 2.668999 1.100872 2.166879 3.847094 6 7 8 9 10 6 H 0.000000 7 H 2.474024 0.000000 8 H 4.286951 4.996472 0.000000 9 C 3.433335 2.578501 3.682016 0.000000 10 H 4.158218 2.607823 4.382495 1.099957 0.000000 11 H 3.132665 2.547349 4.343894 1.099584 1.859428 12 C 3.895320 3.681082 2.575969 1.383313 2.154742 13 H 4.834987 4.381770 2.605873 2.155755 2.483242 14 H 3.992072 4.346955 2.547606 2.153607 3.099215 15 H 3.848187 3.728191 1.851989 2.925985 3.264071 16 H 3.110784 1.852685 3.724972 2.372297 2.327125 11 12 13 14 15 11 H 0.000000 12 C 2.154653 0.000000 13 H 3.101622 1.100041 0.000000 14 H 2.480372 1.099660 1.857161 0.000000 15 H 3.805308 2.376284 2.331419 3.047760 0.000000 16 H 3.041537 2.915984 3.254291 3.800108 2.092744 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 -1.255899 0.695541 -0.289815 2 6 0 -0.387746 1.414912 0.513852 3 6 0 -0.381295 -1.413429 0.515018 4 6 0 -1.251072 -0.702057 -0.287497 5 1 0 -1.840966 1.216336 -1.064636 6 1 0 -1.836256 -1.229632 -1.057691 7 1 0 -0.269499 -2.497861 0.376765 8 1 0 -0.275622 2.498604 0.371511 9 6 0 1.457406 -0.689514 -0.252796 10 1 0 2.009063 -1.238104 0.524783 11 1 0 1.293539 -1.238274 -1.191463 12 6 0 1.453668 0.693793 -0.251248 13 1 0 2.003772 1.245132 0.525605 14 1 0 1.295732 1.242097 -1.191286 15 1 0 -0.099966 1.049474 1.511262 16 1 0 -0.090163 -1.043247 1.510069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3723266 3.8588853 2.4557441 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 124.9884577011 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= 9.888201 Diff= 0.555D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.662161 Diff=-0.623D+01 RMSDP= 0.772D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.126058 Diff=-0.536D+00 RMSDP= 0.419D-02. It= 4 PL= 0.157D-02 DiagD=F ESCF= 3.016839 Diff=-0.109D+00 RMSDP= 0.794D-03. It= 5 PL= 0.693D-03 DiagD=F ESCF= 3.039683 Diff= 0.228D-01 RMSDP= 0.409D-03. It= 6 PL= 0.318D-03 DiagD=F ESCF= 3.038618 Diff=-0.106D-02 RMSDP= 0.402D-03. It= 7 PL= 0.908D-04 DiagD=F ESCF= 3.037914 Diff=-0.705D-03 RMSDP= 0.590D-04. It= 8 PL= 0.508D-04 DiagD=F ESCF= 3.038190 Diff= 0.276D-03 RMSDP= 0.435D-04. 3-point extrapolation. It= 9 PL= 0.306D-04 DiagD=F ESCF= 3.038180 Diff=-0.953D-05 RMSDP= 0.817D-04. It= 10 PL= 0.102D-03 DiagD=F ESCF= 3.038171 Diff=-0.960D-05 RMSDP= 0.557D-04. It= 11 PL= 0.388D-04 DiagD=F ESCF= 3.038188 Diff= 0.173D-04 RMSDP= 0.413D-04. It= 12 PL= 0.244D-04 DiagD=F ESCF= 3.038179 Diff=-0.852D-05 RMSDP= 0.855D-04. It= 13 PL= 0.494D-05 DiagD=F ESCF= 3.038156 Diff=-0.230D-04 RMSDP= 0.103D-04. It= 14 PL= 0.353D-05 DiagD=F ESCF= 3.038169 Diff= 0.126D-04 RMSDP= 0.774D-05. 3-point extrapolation. It= 15 PL= 0.238D-05 DiagD=F ESCF= 3.038169 Diff=-0.296D-06 RMSDP= 0.221D-04. It= 16 PL= 0.101D-04 DiagD=F ESCF= 3.038168 Diff=-0.106D-06 RMSDP= 0.874D-05. It= 17 PL= 0.263D-05 DiagD=F ESCF= 3.038169 Diff= 0.216D-06 RMSDP= 0.662D-05. It= 18 PL= 0.190D-05 DiagD=F ESCF= 3.038168 Diff=-0.216D-06 RMSDP= 0.203D-04. It= 19 PL= 0.436D-06 DiagD=F ESCF= 3.038167 Diff=-0.116D-05 RMSDP= 0.178D-06. It= 20 PL= 0.248D-06 DiagD=F ESCF= 3.038168 Diff= 0.871D-06 RMSDP= 0.126D-06. It= 21 PL= 0.142D-06 DiagD=F ESCF= 3.038168 Diff=-0.102D-09 RMSDP= 0.171D-06. It= 22 PL= 0.349D-07 DiagD=F ESCF= 3.038168 Diff=-0.872D-10 RMSDP= 0.245D-07. Energy= 0.111652811397 NIter= 23. Dipole moment= 0.213820 0.000589 0.049943 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009841 -0.000077508 0.002727290 2 6 0.000564459 0.000673668 -0.002837329 3 6 0.001169923 -0.000210651 0.000852085 4 6 -0.001555756 -0.000210324 -0.000580998 5 1 0.000000925 -0.000093214 0.000192154 6 1 -0.000095583 0.000099113 -0.000057273 7 1 0.000069998 0.000085258 0.000122226 8 1 -0.000051061 0.000000255 -0.000219867 9 6 -0.000527886 -0.000514005 -0.000071644 10 1 0.000115415 -0.000181650 -0.000187653 11 1 0.000179340 0.000253735 0.000202929 12 6 0.000054568 0.000224119 -0.000110557 13 1 -0.000000326 -0.000386840 -0.000070734 14 1 -0.000175088 -0.000097830 -0.000054441 15 1 0.000171086 0.000246965 0.000066952 16 1 0.000089827 0.000188908 0.000026859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837329 RMS 0.000685019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002875962 RMS 0.000350497 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 9 10 11 12 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.08321 -0.00268 0.00619 0.01118 0.01210 Eigenvalues --- 0.01367 0.01435 0.02088 0.02437 0.02490 Eigenvalues --- 0.02630 0.02856 0.03428 0.03816 0.04313 Eigenvalues --- 0.04901 0.05311 0.06328 0.06664 0.07287 Eigenvalues --- 0.07434 0.08349 0.10312 0.10435 0.10688 Eigenvalues --- 0.11686 0.16786 0.18170 0.30559 0.32333 Eigenvalues --- 0.33901 0.36412 0.36445 0.36885 0.38705 Eigenvalues --- 0.39948 0.40026 0.40483 0.41099 0.52889 Eigenvalues --- 0.56507 0.860111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09549 0.08827 0.00521 0.00145 0.57369 R6 R7 R8 R9 R10 1 -0.00587 -0.09203 -0.01152 0.46854 -0.00572 R11 R12 R13 R14 R15 1 0.00451 0.16908 -0.00059 0.00114 -0.10634 R16 R17 R18 R19 A1 1 0.11584 -0.00073 0.00129 0.12718 0.03056 A2 A3 A4 A5 A6 1 0.00265 -0.03560 0.02588 -0.00060 0.06873 A7 A8 A9 A10 A11 1 -0.01175 -0.01075 0.04227 0.03372 0.06454 A12 A13 A14 A15 A16 1 -0.00044 0.02033 -0.03154 0.00767 -0.06090 A17 A18 A19 A20 A21 1 -0.03810 -0.03732 -0.05568 -0.04140 -0.04220 A22 A23 A24 A25 A26 1 -0.02913 -0.02477 0.04981 -0.06419 0.02979 A27 A28 A29 A30 A31 1 -0.06136 0.00025 -0.00086 -0.07788 -0.06555 A32 A33 A34 A35 A36 1 0.05071 0.02938 0.03580 -0.02138 -0.08050 A37 D1 D2 D3 D4 1 -0.09017 -0.03160 -0.02652 0.20167 -0.01241 D5 D6 D7 D8 D9 1 -0.00733 0.22086 0.00345 0.02605 -0.01174 D10 D11 D12 D13 D14 1 0.01086 0.03617 0.01514 0.03916 0.01248 D15 D16 D17 D18 D19 1 -0.00855 0.01547 0.12091 0.09422 -0.02212 D20 D21 D22 D23 D24 1 -0.04881 -0.17726 -0.20395 -0.00503 -0.03123 D25 D26 D27 D28 D29 1 -0.02415 -0.00039 -0.07353 0.06787 -0.00164 D30 D31 D32 D33 D34 1 0.00675 -0.06639 0.07500 0.00550 0.07640 D35 D36 D37 D38 D39 1 0.00326 0.14466 0.07516 -0.05853 -0.13168 D40 D41 D42 D43 D44 1 0.00972 -0.05978 0.00318 -0.06997 0.07143 D45 1 0.00193 RFO step: Lambda0=9.856411312D-10 Lambda=-2.68185401D-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)= 0.02569104 RMS(Int)= 0.00046551 Iteration 2 RMS(Cart)= 0.00051898 RMS(Int)= 0.00016399 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61648 -0.00288 0.00000 -0.01228 -0.01216 2.60432 R2 2.64110 -0.00036 0.00000 0.00096 0.00111 2.64221 R3 2.08203 -0.00013 0.00000 0.00016 0.00016 2.08219 R4 2.07631 -0.00005 0.00000 0.00000 0.00000 2.07631 R5 4.00702 -0.00023 0.00000 0.02539 0.02531 4.03233 R6 2.07972 0.00020 0.00000 0.00028 0.00044 2.08016 R7 2.60932 0.00131 0.00000 0.00306 0.00310 2.61242 R8 2.07664 0.00008 0.00000 -0.00019 -0.00009 2.07655 R9 4.00622 -0.00009 0.00000 -0.02247 -0.02269 3.98354 R10 2.08035 -0.00020 0.00000 -0.00062 -0.00051 2.07983 R11 2.08211 0.00007 0.00000 -0.00029 -0.00029 2.08182 R12 4.87266 -0.00007 0.00000 -0.02499 -0.02492 4.84774 R13 2.07862 0.00004 0.00000 0.00029 0.00029 2.07891 R14 2.07791 0.00002 0.00000 0.00125 0.00125 2.07916 R15 2.61408 -0.00026 0.00000 -0.00260 -0.00275 2.61133 R16 4.48299 -0.00008 0.00000 -0.01972 -0.01977 4.46322 R17 2.07878 0.00003 0.00000 -0.00131 -0.00131 2.07746 R18 2.07806 0.00008 0.00000 0.00018 0.00018 2.07824 R19 4.49053 -0.00042 0.00000 0.03734 0.03731 4.52783 A1 2.11347 0.00034 0.00000 0.00144 0.00145 2.11492 A2 2.08929 -0.00033 0.00000 -0.00118 -0.00119 2.08809 A3 2.06655 0.00000 0.00000 0.00017 0.00015 2.06670 A4 2.09582 -0.00029 0.00000 0.00155 0.00152 2.09734 A5 1.72985 0.00043 0.00000 -0.01541 -0.01567 1.71418 A6 2.11470 0.00010 0.00000 0.00320 0.00337 2.11807 A7 1.77222 -0.00008 0.00000 -0.00134 -0.00116 1.77105 A8 2.00229 0.00011 0.00000 -0.00083 -0.00097 2.00132 A9 2.09366 0.00014 0.00000 -0.00032 -0.00023 2.09343 A10 1.73140 -0.00015 0.00000 0.00997 0.00968 1.74107 A11 2.11610 -0.00004 0.00000 -0.00229 -0.00228 2.11382 A12 2.00275 -0.00006 0.00000 -0.00066 -0.00074 2.00201 A13 2.11569 -0.00029 0.00000 -0.00282 -0.00290 2.11279 A14 2.06670 0.00003 0.00000 -0.00056 -0.00055 2.06616 A15 2.08764 0.00025 0.00000 0.00298 0.00303 2.09067 A16 1.57944 -0.00015 0.00000 0.02208 0.02205 1.60149 A17 1.58030 0.00024 0.00000 -0.00527 -0.00507 1.57523 A18 1.91635 -0.00014 0.00000 0.00156 0.00125 1.91760 A19 1.38321 -0.00012 0.00000 0.03110 0.03115 1.41436 A20 1.32701 0.00012 0.00000 -0.01827 -0.01806 1.30894 A21 2.34512 -0.00012 0.00000 0.00232 0.00154 2.34666 A22 0.76279 -0.00003 0.00000 0.00363 0.00366 0.76645 A23 2.01452 -0.00017 0.00000 -0.00347 -0.00356 2.01095 A24 2.09359 0.00027 0.00000 0.00019 0.00015 2.09374 A25 1.29480 -0.00017 0.00000 0.00684 0.00692 1.30171 A26 2.09395 -0.00009 0.00000 -0.00456 -0.00458 2.08936 A27 2.05186 0.00016 0.00000 -0.00690 -0.00700 2.04486 A28 1.71784 0.00004 0.00000 0.01785 0.01784 1.73568 A29 1.92073 -0.00005 0.00000 -0.00291 -0.00360 1.91713 A30 1.57981 0.00003 0.00000 0.00035 0.00056 1.58037 A31 1.58495 -0.00013 0.00000 -0.01100 -0.01059 1.57437 A32 2.09513 -0.00013 0.00000 0.00626 0.00636 2.10149 A33 2.09214 0.00019 0.00000 -0.00227 -0.00240 2.08974 A34 1.72367 -0.00014 0.00000 -0.01965 -0.01991 1.70375 A35 2.01044 0.00001 0.00000 0.00194 0.00190 2.01233 A36 1.29547 -0.00003 0.00000 0.02272 0.02297 1.31844 A37 2.05501 -0.00003 0.00000 -0.00917 -0.00953 2.04548 D1 2.94913 0.00012 0.00000 -0.00923 -0.00938 2.93976 D2 1.04513 0.00004 0.00000 0.00213 0.00190 1.04703 D3 -0.60738 -0.00006 0.00000 0.00159 0.00158 -0.60580 D4 -0.01134 0.00007 0.00000 -0.01203 -0.01207 -0.02341 D5 -1.91534 -0.00001 0.00000 -0.00067 -0.00079 -1.91613 D6 2.71534 -0.00010 0.00000 -0.00121 -0.00111 2.71423 D7 -0.00028 0.00001 0.00000 0.00559 0.00562 0.00533 D8 -2.96764 0.00006 0.00000 0.00791 0.00803 -2.95962 D9 2.96248 0.00002 0.00000 0.00821 0.00814 2.97062 D10 -0.00488 0.00007 0.00000 0.01053 0.01055 0.00567 D11 -0.90516 -0.00025 0.00000 -0.04934 -0.04925 -0.95442 D12 -3.04194 -0.00010 0.00000 -0.05563 -0.05557 -3.09751 D13 1.23061 -0.00011 0.00000 -0.05739 -0.05732 1.17328 D14 -3.05936 -0.00006 0.00000 -0.04516 -0.04513 -3.10449 D15 1.08704 0.00008 0.00000 -0.05144 -0.05144 1.03560 D16 -0.92360 0.00007 0.00000 -0.05321 -0.05319 -0.97679 D17 -2.95546 0.00012 0.00000 -0.00812 -0.00793 -2.96339 D18 0.00984 0.00005 0.00000 -0.01083 -0.01073 -0.00089 D19 -1.04738 0.00005 0.00000 -0.00482 -0.00463 -1.05201 D20 1.91792 -0.00002 0.00000 -0.00752 -0.00743 1.91049 D21 0.60184 0.00001 0.00000 0.00118 0.00123 0.60307 D22 -2.71605 -0.00006 0.00000 -0.00152 -0.00157 -2.71762 D23 3.04338 -0.00018 0.00000 -0.03359 -0.03361 3.00977 D24 -1.22515 -0.00035 0.00000 -0.03681 -0.03693 -1.26208 D25 0.90950 -0.00038 0.00000 -0.04369 -0.04381 0.86569 D26 -0.00178 -0.00016 0.00000 0.05470 0.05468 0.05291 D27 1.79303 -0.00023 0.00000 0.05635 0.05616 1.84919 D28 -1.80155 -0.00006 0.00000 0.07168 0.07159 -1.72996 D29 0.45293 -0.00010 0.00000 0.04093 0.04072 0.49365 D30 0.04408 0.00000 0.00000 0.07917 0.07930 0.12338 D31 1.83889 -0.00007 0.00000 0.08081 0.08078 1.91967 D32 -1.75569 0.00010 0.00000 0.09614 0.09620 -1.65949 D33 0.49879 0.00006 0.00000 0.06539 0.06534 0.56413 D34 -1.79240 -0.00001 0.00000 0.02581 0.02595 -1.76646 D35 0.00240 -0.00008 0.00000 0.02746 0.02743 0.02983 D36 2.69101 0.00009 0.00000 0.04279 0.04285 2.73386 D37 -1.33770 0.00004 0.00000 0.01204 0.01198 -1.32571 D38 1.79011 0.00000 0.00000 0.04685 0.04688 1.83699 D39 -2.69827 -0.00007 0.00000 0.04849 0.04836 -2.64991 D40 -0.00966 0.00010 0.00000 0.06382 0.06378 0.05412 D41 2.24482 0.00006 0.00000 0.03307 0.03292 2.27774 D42 -0.45636 -0.00018 0.00000 0.04366 0.04384 -0.41251 D43 1.33845 -0.00025 0.00000 0.04530 0.04532 1.38377 D44 -2.25613 -0.00009 0.00000 0.06063 0.06075 -2.19538 D45 -0.00165 -0.00013 0.00000 0.02988 0.02988 0.02823 Item Value Threshold Converged? Maximum Force 0.002876 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.130038 0.001800 NO RMS Displacement 0.025714 0.001200 NO Predicted change in Energy=-1.389257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078060 0.092317 0.184342 2 6 0 -0.050856 -0.009751 1.552646 3 6 0 2.490352 -0.058253 0.320097 4 6 0 1.334968 0.071666 -0.427791 5 1 0 -0.798522 0.360354 -0.427068 6 1 0 1.401122 0.329548 -1.496788 7 1 0 3.470198 0.094974 -0.153106 8 1 0 -1.017155 0.196658 2.033145 9 6 0 2.329849 1.662412 1.527245 10 1 0 3.193287 1.356813 2.136613 11 1 0 2.568533 2.298042 0.661482 12 6 0 1.071295 1.722348 2.094671 13 1 0 0.930022 1.493286 3.160567 14 1 0 0.300955 2.366559 1.646306 15 1 0 0.634267 -0.632890 2.147636 16 1 0 2.511202 -0.673890 1.232169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378148 0.000000 3 C 2.420796 2.824760 0.000000 4 C 1.398196 2.418526 1.382435 0.000000 5 H 1.101845 2.148314 3.398555 2.152933 0.000000 6 H 2.152434 3.394468 2.153574 1.101650 2.446157 7 H 3.408882 3.913870 1.098862 2.152952 4.285727 8 H 2.151384 1.098735 3.911792 3.406511 2.475328 9 C 3.056001 2.909387 2.107998 2.709691 3.911701 10 H 3.887795 3.568330 2.407542 3.417765 4.847673 11 H 3.360854 3.602955 2.382180 2.768564 4.034431 12 C 2.700532 2.133818 2.886758 3.026068 3.422048 13 H 3.398010 2.409700 3.593073 3.880889 4.140354 14 H 2.712785 2.404037 3.525904 3.261533 3.087490 15 H 2.165597 1.100776 2.667425 2.760472 3.109424 16 H 2.757752 2.666069 1.100600 2.166760 3.844087 6 7 8 9 10 6 H 0.000000 7 H 2.478222 0.000000 8 H 4.280905 4.992632 0.000000 9 C 3.432760 2.565314 3.688741 0.000000 10 H 4.179562 2.629017 4.368580 1.100112 0.000000 11 H 3.145782 2.515962 4.376578 1.100246 1.858021 12 C 3.866168 3.668185 2.587110 1.381855 2.153654 13 H 4.823607 4.403203 2.596888 2.157744 2.487865 14 H 3.903694 4.294425 2.568177 2.150909 3.102510 15 H 3.846580 3.723668 1.851608 2.920324 3.241546 16 H 3.112294 1.851975 3.721387 2.361836 2.325299 11 12 13 14 15 11 H 0.000000 12 C 2.151087 0.000000 13 H 3.094799 1.099347 0.000000 14 H 2.473152 1.099755 1.857772 0.000000 15 H 3.813188 2.396026 2.373631 3.059268 0.000000 16 H 3.026773 2.925611 3.303861 3.781671 2.088694 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 1.323827 -0.560541 -0.284022 2 6 0 0.546949 -1.362147 0.524174 3 6 0 0.221126 1.443712 0.507985 4 6 0 1.162306 0.828242 -0.296069 5 1 0 1.964975 -1.020483 -1.053077 6 1 0 1.678094 1.408670 -1.077542 7 1 0 -0.009090 2.508805 0.366305 8 1 0 0.550222 -2.452352 0.387573 9 6 0 -1.530165 0.530716 -0.228951 10 1 0 -2.141402 0.983920 0.565556 11 1 0 -1.453436 1.119776 -1.155051 12 6 0 -1.362167 -0.840171 -0.273318 13 1 0 -1.858847 -1.485799 0.464948 14 1 0 -1.102443 -1.327359 -1.224451 15 1 0 0.217435 -1.024765 1.518810 16 1 0 -0.016762 1.050731 1.508134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786861 3.8629630 2.4613787 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 125.0673195194 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= 101.107642 Diff= 0.968D+02 RMSDP= 0.243D+00. It= 2 PL= 0.446D-01 DiagD=T ESCF= 19.987115 Diff=-0.811D+02 RMSDP= 0.456D-01. It= 3 PL= 0.246D-01 DiagD=F ESCF= 6.016653 Diff=-0.140D+02 RMSDP= 0.412D-01. It= 4 PL= 0.645D-02 DiagD=F ESCF= -0.661646 Diff=-0.668D+01 RMSDP= 0.671D-02. It= 5 PL= 0.486D-02 DiagD=F ESCF= 3.109530 Diff= 0.377D+01 RMSDP= 0.313D-02. It= 6 PL= 0.161D-02 DiagD=F ESCF= 3.054334 Diff=-0.552D-01 RMSDP= 0.168D-02. It= 7 PL= 0.600D-03 DiagD=F ESCF= 3.042097 Diff=-0.122D-01 RMSDP= 0.572D-03. It= 8 PL= 0.286D-03 DiagD=F ESCF= 3.043855 Diff= 0.176D-02 RMSDP= 0.394D-03. It= 9 PL= 0.191D-03 DiagD=F ESCF= 3.043131 Diff=-0.725D-03 RMSDP= 0.761D-03. It= 10 PL= 0.745D-04 DiagD=F ESCF= 3.041337 Diff=-0.179D-02 RMSDP= 0.128D-03. 4-point extrapolation. It= 11 PL= 0.464D-04 DiagD=F ESCF= 3.042293 Diff= 0.957D-03 RMSDP= 0.649D-04. It= 12 PL= 0.197D-04 DiagD=F ESCF= 3.042397 Diff= 0.103D-03 RMSDP= 0.802D-04. It= 13 PL= 0.120D-04 DiagD=F ESCF= 3.042251 Diff=-0.146D-03 RMSDP= 0.294D-04. It= 14 PL= 0.783D-05 DiagD=F ESCF= 3.042253 Diff= 0.293D-05 RMSDP= 0.202D-04. 3-point extrapolation. It= 15 PL= 0.651D-05 DiagD=F ESCF= 3.042252 Diff=-0.195D-05 RMSDP= 0.467D-04. It= 16 PL= 0.282D-04 DiagD=F ESCF= 3.042250 Diff=-0.131D-05 RMSDP= 0.218D-04. It= 17 PL= 0.948D-05 DiagD=F ESCF= 3.042253 Diff= 0.255D-05 RMSDP= 0.187D-04. It= 18 PL= 0.653D-05 DiagD=F ESCF= 3.042251 Diff=-0.162D-05 RMSDP= 0.412D-04. It= 19 PL= 0.403D-05 DiagD=F ESCF= 3.042246 Diff=-0.504D-05 RMSDP= 0.510D-05. 4-point extrapolation. It= 20 PL= 0.283D-05 DiagD=F ESCF= 3.042249 Diff= 0.311D-05 RMSDP= 0.212D-05. It= 21 PL= 0.513D-06 DiagD=F ESCF= 3.042249 Diff= 0.235D-06 RMSDP= 0.208D-05. It= 22 PL= 0.461D-06 DiagD=F ESCF= 3.042249 Diff=-0.272D-06 RMSDP= 0.105D-05. It= 23 PL= 0.300D-06 DiagD=F ESCF= 3.042249 Diff=-0.285D-08 RMSDP= 0.752D-06. 3-point extrapolation. It= 24 PL= 0.254D-06 DiagD=F ESCF= 3.042249 Diff=-0.269D-08 RMSDP= 0.170D-05. It= 25 PL= 0.108D-05 DiagD=F ESCF= 3.042249 Diff=-0.190D-08 RMSDP= 0.818D-06. It= 26 PL= 0.368D-06 DiagD=F ESCF= 3.042249 Diff= 0.368D-08 RMSDP= 0.699D-06. It= 27 PL= 0.249D-06 DiagD=F ESCF= 3.042249 Diff=-0.227D-08 RMSDP= 0.146D-05. It= 28 PL= 0.152D-06 DiagD=F ESCF= 3.042249 Diff=-0.648D-08 RMSDP= 0.204D-06. 4-point extrapolation. It= 29 PL= 0.105D-06 DiagD=F ESCF= 3.042249 Diff= 0.378D-08 RMSDP= 0.927D-07. Energy= 0.111802787864 NIter= 30. Dipole moment= -0.212400 -0.025776 0.048854 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370236 0.000154677 -0.003442036 2 6 -0.000349339 -0.000135434 0.003773761 3 6 -0.000002268 -0.000732799 -0.000783250 4 6 0.000178403 -0.000464630 0.000096421 5 1 0.000029661 0.000243807 -0.000213132 6 1 0.000128679 -0.000132294 0.000026641 7 1 0.000122023 0.000151907 0.000011283 8 1 -0.000181340 -0.000131526 -0.000026550 9 6 0.000289449 0.001418953 -0.000113080 10 1 0.000046051 -0.000494124 -0.000247552 11 1 0.000233637 -0.000173567 -0.000124036 12 6 -0.001130029 0.000153485 0.000163018 13 1 -0.000163035 -0.001312369 -0.000238795 14 1 -0.000058309 0.000513279 0.000582997 15 1 0.000358007 0.001107162 0.000313704 16 1 0.000128174 -0.000166528 0.000220607 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773761 RMS 0.000863977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003584749 RMS 0.000444474 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 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.08300 0.00124 0.00750 0.01118 0.01298 Eigenvalues --- 0.01394 0.01434 0.02083 0.02446 0.02463 Eigenvalues --- 0.02627 0.02853 0.03431 0.03821 0.04307 Eigenvalues --- 0.04897 0.05295 0.06326 0.06648 0.07295 Eigenvalues --- 0.07417 0.08353 0.10328 0.10432 0.10685 Eigenvalues --- 0.11701 0.16787 0.18236 0.30565 0.32361 Eigenvalues --- 0.33915 0.36423 0.36469 0.37121 0.38707 Eigenvalues --- 0.39952 0.40051 0.40492 0.41301 0.53546 Eigenvalues --- 0.56496 0.860431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09544 0.08867 0.00520 0.00146 0.57471 R6 R7 R8 R9 R10 1 -0.00718 -0.09340 -0.01137 0.46758 -0.00553 R11 R12 R13 R14 R15 1 0.00446 0.16854 -0.00063 0.00134 -0.10682 R16 R17 R18 R19 A1 1 0.11577 -0.00108 0.00138 0.13465 0.03204 A2 A3 A4 A5 A6 1 0.00197 -0.03625 0.02447 -0.00190 0.06826 A7 A8 A9 A10 A11 1 -0.01277 -0.01106 0.04273 0.03244 0.06537 A12 A13 A14 A15 A16 1 0.00072 0.01896 -0.03126 0.00869 -0.05831 A17 A18 A19 A20 A21 1 -0.03807 -0.03860 -0.05361 -0.04071 -0.04405 A22 A23 A24 A25 A26 1 -0.02896 -0.02389 0.05244 -0.05986 0.02826 A27 A28 A29 A30 A31 1 -0.06206 -0.00123 0.00040 -0.07234 -0.07231 A32 A33 A34 A35 A36 1 0.05083 0.02854 0.03704 -0.02276 -0.07536 A37 D1 D2 D3 D4 1 -0.09511 -0.03428 -0.02607 0.20055 -0.01584 D5 D6 D7 D8 D9 1 -0.00763 0.21899 0.00283 0.02539 -0.01169 D10 D11 D12 D13 D14 1 0.01086 0.03438 0.01035 0.03461 0.01286 D15 D16 D17 D18 D19 1 -0.01117 0.01308 0.11880 0.09197 -0.02428 D20 D21 D22 D23 D24 1 -0.05111 -0.17886 -0.20569 -0.00256 -0.02897 D25 D26 D27 D28 D29 1 -0.02343 -0.00345 -0.06900 0.07281 -0.00323 D30 D31 D32 D33 D34 1 0.00261 -0.06295 0.07886 0.00282 0.06963 D35 D36 D37 D38 D39 1 0.00407 0.14588 0.06984 -0.06275 -0.12831 D40 D41 D42 D43 D44 1 0.01350 -0.06254 0.00208 -0.06348 0.07833 D45 1 0.00229 RFO step: Lambda0=5.092213665D-07 Lambda=-3.25959331D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02209471 RMS(Int)= 0.00035932 Iteration 2 RMS(Cart)= 0.00039008 RMS(Int)= 0.00010509 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60432 0.00358 0.00000 0.00591 0.00600 2.61032 R2 2.64221 0.00010 0.00000 -0.00137 -0.00130 2.64090 R3 2.08219 0.00015 0.00000 0.00000 0.00000 2.08219 R4 2.07631 0.00012 0.00000 0.00029 0.00029 2.07660 R5 4.03233 -0.00002 0.00000 -0.02859 -0.02864 4.00369 R6 2.08016 -0.00017 0.00000 -0.00002 0.00012 2.08029 R7 2.61242 -0.00016 0.00000 -0.00180 -0.00181 2.61061 R8 2.07655 -0.00005 0.00000 0.00000 0.00004 2.07659 R9 3.98354 0.00080 0.00000 0.02285 0.02273 4.00627 R10 2.07983 0.00022 0.00000 0.00018 0.00022 2.08005 R11 2.08182 -0.00005 0.00000 0.00038 0.00038 2.08220 R12 4.84774 0.00024 0.00000 0.02134 0.02139 4.86913 R13 2.07891 0.00004 0.00000 0.00015 0.00015 2.07906 R14 2.07916 0.00005 0.00000 -0.00116 -0.00116 2.07801 R15 2.61133 0.00130 0.00000 0.00156 0.00149 2.61282 R16 4.46322 0.00001 0.00000 0.01403 0.01402 4.47724 R17 2.07746 0.00006 0.00000 0.00167 0.00167 2.07913 R18 2.07824 0.00010 0.00000 -0.00022 -0.00022 2.07801 R19 4.52783 -0.00080 0.00000 -0.05092 -0.05096 4.47687 A1 2.11492 -0.00037 0.00000 0.00019 0.00023 2.11516 A2 2.08809 0.00036 0.00000 0.00006 0.00004 2.08813 A3 2.06670 0.00000 0.00000 -0.00037 -0.00041 2.06629 A4 2.09734 0.00019 0.00000 -0.00246 -0.00257 2.09477 A5 1.71418 0.00022 0.00000 0.01851 0.01835 1.73253 A6 2.11807 -0.00003 0.00000 -0.00187 -0.00175 2.11632 A7 1.77105 0.00002 0.00000 0.00296 0.00308 1.77414 A8 2.00132 -0.00012 0.00000 0.00090 0.00087 2.00219 A9 2.09343 -0.00010 0.00000 0.00079 0.00080 2.09424 A10 1.74107 0.00045 0.00000 -0.00624 -0.00641 1.73466 A11 2.11382 0.00013 0.00000 0.00244 0.00244 2.11626 A12 2.00201 0.00006 0.00000 0.00066 0.00062 2.00263 A13 2.11279 0.00018 0.00000 0.00256 0.00250 2.11529 A14 2.06616 0.00001 0.00000 -0.00016 -0.00015 2.06601 A15 2.09067 -0.00021 0.00000 -0.00239 -0.00236 2.08831 A16 1.60149 -0.00019 0.00000 -0.02641 -0.02643 1.57507 A17 1.57523 -0.00014 0.00000 0.00822 0.00830 1.58354 A18 1.91760 0.00013 0.00000 0.00209 0.00191 1.91951 A19 1.41436 -0.00019 0.00000 -0.03061 -0.03060 1.38376 A20 1.30894 -0.00015 0.00000 0.01554 0.01558 1.32453 A21 2.34666 0.00013 0.00000 0.00198 0.00155 2.34822 A22 0.76645 0.00002 0.00000 -0.00302 -0.00301 0.76344 A23 2.01095 -0.00012 0.00000 0.00118 0.00114 2.01210 A24 2.09374 -0.00007 0.00000 0.00049 0.00045 2.09418 A25 1.30171 -0.00020 0.00000 -0.01658 -0.01654 1.28517 A26 2.08936 0.00025 0.00000 0.00535 0.00529 2.09465 A27 2.04486 -0.00010 0.00000 0.00899 0.00898 2.05384 A28 1.73568 0.00004 0.00000 -0.00978 -0.00978 1.72591 A29 1.91713 -0.00016 0.00000 0.00155 0.00108 1.91821 A30 1.58037 -0.00033 0.00000 -0.00740 -0.00728 1.57309 A31 1.57437 0.00025 0.00000 0.01360 0.01386 1.58822 A32 2.10149 0.00015 0.00000 -0.00715 -0.00712 2.09437 A33 2.08974 0.00006 0.00000 0.00448 0.00439 2.09413 A34 1.70375 -0.00005 0.00000 0.01408 0.01391 1.71766 A35 2.01233 -0.00011 0.00000 -0.00049 -0.00047 2.01187 A36 1.31844 -0.00045 0.00000 -0.02913 -0.02901 1.28943 A37 2.04548 0.00027 0.00000 0.01528 0.01488 2.06036 D1 2.93976 0.00016 0.00000 0.01253 0.01242 2.95217 D2 1.04703 -0.00007 0.00000 -0.00242 -0.00259 1.04444 D3 -0.60580 0.00025 0.00000 0.00275 0.00273 -0.60306 D4 -0.02341 0.00022 0.00000 0.01337 0.01333 -0.01007 D5 -1.91613 -0.00001 0.00000 -0.00158 -0.00168 -1.91780 D6 2.71423 0.00031 0.00000 0.00360 0.00365 2.71788 D7 0.00533 0.00002 0.00000 -0.00422 -0.00422 0.00111 D8 -2.95962 0.00014 0.00000 -0.00397 -0.00391 -2.96353 D9 2.97062 0.00000 0.00000 -0.00501 -0.00508 2.96554 D10 0.00567 0.00012 0.00000 -0.00477 -0.00477 0.00090 D11 -0.95442 0.00038 0.00000 0.04123 0.04124 -0.91318 D12 -3.09751 0.00040 0.00000 0.05188 0.05189 -3.04562 D13 1.17328 0.00051 0.00000 0.05226 0.05230 1.22558 D14 -3.10449 0.00010 0.00000 0.03671 0.03666 -3.06783 D15 1.03560 0.00012 0.00000 0.04736 0.04731 1.08291 D16 -0.97679 0.00023 0.00000 0.04775 0.04772 -0.92907 D17 -2.96339 0.00037 0.00000 0.01359 0.01372 -2.94967 D18 -0.00089 0.00027 0.00000 0.01358 0.01363 0.01274 D19 -1.05201 0.00030 0.00000 0.01015 0.01025 -1.04176 D20 1.91049 0.00020 0.00000 0.01013 0.01017 1.92066 D21 0.60307 0.00010 0.00000 0.00281 0.00284 0.60591 D22 -2.71762 0.00000 0.00000 0.00279 0.00275 -2.71486 D23 3.00977 0.00009 0.00000 0.01975 0.01975 3.02952 D24 -1.26208 -0.00003 0.00000 0.02071 0.02062 -1.24147 D25 0.86569 0.00022 0.00000 0.03054 0.03044 0.89613 D26 0.05291 0.00011 0.00000 -0.04301 -0.04301 0.00990 D27 1.84919 -0.00034 0.00000 -0.05491 -0.05501 1.79418 D28 -1.72996 -0.00014 0.00000 -0.06326 -0.06334 -1.79331 D29 0.49365 0.00021 0.00000 -0.02912 -0.02924 0.46441 D30 0.12338 0.00001 0.00000 -0.06031 -0.06024 0.06314 D31 1.91967 -0.00044 0.00000 -0.07221 -0.07225 1.84742 D32 -1.65949 -0.00023 0.00000 -0.08057 -0.08058 -1.74007 D33 0.56413 0.00011 0.00000 -0.04642 -0.04647 0.51765 D34 -1.76646 0.00029 0.00000 -0.01126 -0.01118 -1.77764 D35 0.02983 -0.00016 0.00000 -0.02317 -0.02319 0.00664 D36 2.73386 0.00005 0.00000 -0.03152 -0.03152 2.70234 D37 -1.32571 0.00040 0.00000 0.00262 0.00259 -1.32313 D38 1.83699 0.00014 0.00000 -0.02869 -0.02865 1.80835 D39 -2.64991 -0.00030 0.00000 -0.04059 -0.04066 -2.69056 D40 0.05412 -0.00010 0.00000 -0.04895 -0.04899 0.00514 D41 2.27774 0.00025 0.00000 -0.01480 -0.01488 2.26286 D42 -0.41251 0.00008 0.00000 -0.03581 -0.03570 -0.44821 D43 1.38377 -0.00037 0.00000 -0.04771 -0.04770 1.33607 D44 -2.19538 -0.00017 0.00000 -0.05607 -0.05603 -2.25141 D45 0.02823 0.00018 0.00000 -0.02192 -0.02193 0.00630 Item Value Threshold Converged? Maximum Force 0.003585 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.115119 0.001800 NO RMS Displacement 0.022057 0.001200 NO Predicted change in Energy=-1.735004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083432 0.094314 0.175779 2 6 0 -0.053150 0.008584 1.547656 3 6 0 2.494692 -0.067204 0.321761 4 6 0 1.342331 0.057517 -0.429896 5 1 0 -0.787948 0.362646 -0.442895 6 1 0 1.414626 0.299150 -1.502492 7 1 0 3.476196 0.086269 -0.147961 8 1 0 -1.024459 0.216716 2.017546 9 6 0 2.317539 1.674147 1.517934 10 1 0 3.194503 1.365111 2.106022 11 1 0 2.535824 2.310775 0.648308 12 6 0 1.068548 1.715871 2.109527 13 1 0 0.952814 1.446076 3.169868 14 1 0 0.291887 2.382317 1.707225 15 1 0 0.627034 -0.611301 2.151759 16 1 0 2.513706 -0.670795 1.242027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381323 0.000000 3 C 2.421068 2.828438 0.000000 4 C 1.397506 2.420842 1.381477 0.000000 5 H 1.101845 2.151181 3.397822 2.152060 0.000000 6 H 2.151889 3.397381 2.151431 1.101851 2.445017 7 H 3.408184 3.916305 1.098883 2.152602 4.283258 8 H 2.152792 1.098888 3.916723 3.408374 2.476086 9 C 3.047701 2.897438 2.120027 2.712667 3.899863 10 H 3.875503 3.563592 2.392666 3.401650 4.833408 11 H 3.339193 3.579343 2.400648 2.768415 4.004172 12 C 2.709111 2.118663 2.899888 3.045286 3.434043 13 H 3.398184 2.389543 3.574789 3.877902 4.154050 14 H 2.761112 2.403980 3.573796 3.327975 3.141358 15 H 2.167463 1.100840 2.670783 2.761143 3.111748 16 H 2.761975 2.672773 1.100715 2.167460 3.848101 6 7 8 9 10 6 H 0.000000 7 H 2.475913 0.000000 8 H 4.283292 4.996232 0.000000 9 C 3.439308 2.576635 3.680035 0.000000 10 H 4.162404 2.606765 4.373360 1.100190 0.000000 11 H 3.151137 2.542984 4.351495 1.099634 1.858243 12 C 3.895324 3.680846 2.576160 1.382643 2.154700 13 H 4.833183 4.384578 2.597841 2.154849 2.482639 14 H 3.987783 4.342048 2.553212 2.154206 3.101440 15 H 3.847437 3.727337 1.852310 2.912526 3.240400 16 H 3.111456 1.852459 3.729304 2.369253 2.314063 11 12 13 14 15 11 H 0.000000 12 C 2.154524 0.000000 13 H 3.100305 1.100230 0.000000 14 H 2.482273 1.099637 1.858144 0.000000 15 H 3.800312 2.369060 2.318507 3.044944 0.000000 16 H 3.040190 2.921851 3.260996 3.804522 2.095395 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 1.253501 -0.701247 -0.285471 2 6 0 0.381039 -1.413688 0.514086 3 6 0 0.386917 1.414742 0.510262 4 6 0 1.255978 0.696254 -0.287852 5 1 0 1.840617 -1.227490 -1.055163 6 1 0 1.844348 1.217519 -1.059978 7 1 0 0.276410 2.498386 0.365187 8 1 0 0.268101 -2.497829 0.374673 9 6 0 -1.456400 0.692864 -0.248413 10 1 0 -1.999083 1.238414 0.537900 11 1 0 -1.304143 1.247765 -1.185481 12 6 0 -1.455419 -0.689761 -0.255384 13 1 0 -2.002471 -1.244170 0.521707 14 1 0 -1.297507 -1.234470 -1.197487 15 1 0 0.086121 -1.044242 1.508260 16 1 0 0.093913 1.051138 1.507015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768471 3.8591649 2.4545536 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 125.0125431466 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= 9.118912 Diff= 0.478D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.497580 Diff=-0.562D+01 RMSDP= 0.644D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.087107 Diff=-0.410D+00 RMSDP= 0.306D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.022998 Diff=-0.641D-01 RMSDP= 0.473D-03. It= 5 PL= 0.602D-03 DiagD=F ESCF= 3.038119 Diff= 0.151D-01 RMSDP= 0.242D-03. It= 6 PL= 0.269D-03 DiagD=F ESCF= 3.037743 Diff=-0.376D-03 RMSDP= 0.238D-03. It= 7 PL= 0.693D-04 DiagD=F ESCF= 3.037496 Diff=-0.248D-03 RMSDP= 0.416D-04. It= 8 PL= 0.379D-04 DiagD=F ESCF= 3.037586 Diff= 0.905D-04 RMSDP= 0.307D-04. 3-point extrapolation. It= 9 PL= 0.223D-04 DiagD=F ESCF= 3.037581 Diff=-0.474D-05 RMSDP= 0.560D-04. It= 10 PL= 0.727D-04 DiagD=F ESCF= 3.037576 Diff=-0.528D-05 RMSDP= 0.399D-04. It= 11 PL= 0.285D-04 DiagD=F ESCF= 3.037586 Diff= 0.939D-05 RMSDP= 0.297D-04. It= 12 PL= 0.175D-04 DiagD=F ESCF= 3.037581 Diff=-0.438D-05 RMSDP= 0.594D-04. It= 13 PL= 0.303D-05 DiagD=F ESCF= 3.037570 Diff=-0.112D-04 RMSDP= 0.780D-05. 4-point extrapolation. It= 14 PL= 0.223D-05 DiagD=F ESCF= 3.037576 Diff= 0.592D-05 RMSDP= 0.592D-05. It= 15 PL= 0.400D-05 DiagD=F ESCF= 3.037575 Diff=-0.352D-06 RMSDP= 0.248D-04. It= 16 PL= 0.165D-05 DiagD=F ESCF= 3.037573 Diff=-0.204D-05 RMSDP= 0.380D-05. It= 17 PL= 0.115D-05 DiagD=F ESCF= 3.037576 Diff= 0.208D-05 RMSDP= 0.285D-05. 3-point extrapolation. It= 18 PL= 0.820D-06 DiagD=F ESCF= 3.037575 Diff=-0.404D-07 RMSDP= 0.737D-05. It= 19 PL= 0.325D-05 DiagD=F ESCF= 3.037575 Diff=-0.178D-07 RMSDP= 0.330D-05. It= 20 PL= 0.927D-06 DiagD=F ESCF= 3.037576 Diff= 0.356D-07 RMSDP= 0.249D-05. It= 21 PL= 0.678D-06 DiagD=F ESCF= 3.037575 Diff=-0.306D-07 RMSDP= 0.726D-05. It= 22 PL= 0.234D-06 DiagD=F ESCF= 3.037575 Diff=-0.151D-06 RMSDP= 0.130D-06. It= 23 PL= 0.144D-06 DiagD=F ESCF= 3.037575 Diff= 0.110D-06 RMSDP= 0.978D-07. Energy= 0.111631028013 NIter= 24. Dipole moment= -0.214576 -0.000669 0.049862 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091739 -0.000009625 -0.000478577 2 6 -0.000123863 -0.000158008 0.000531773 3 6 0.000295164 -0.000155255 0.000065361 4 6 -0.000153643 0.000044025 -0.000250727 5 1 -0.000000023 0.000004025 -0.000028228 6 1 0.000007958 0.000021030 -0.000006410 7 1 0.000025906 -0.000025979 0.000009670 8 1 -0.000012875 0.000025909 -0.000009645 9 6 0.000170758 0.000123643 -0.000062408 10 1 0.000013678 0.000008668 -0.000018331 11 1 0.000002232 -0.000030879 -0.000024091 12 6 -0.000052070 0.000160488 0.000219443 13 1 -0.000026938 -0.000070643 -0.000016416 14 1 -0.000039193 -0.000018329 0.000019923 15 1 -0.000004749 0.000035058 -0.000009290 16 1 -0.000010604 0.000045873 0.000057953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531773 RMS 0.000137730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000557528 RMS 0.000076398 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 9 10 11 12 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.08245 0.00095 0.00775 0.01134 0.01308 Eigenvalues --- 0.01400 0.01432 0.02105 0.02417 0.02467 Eigenvalues --- 0.02619 0.02847 0.03419 0.03840 0.04301 Eigenvalues --- 0.04913 0.05303 0.06332 0.06654 0.07289 Eigenvalues --- 0.07427 0.08335 0.10336 0.10438 0.10688 Eigenvalues --- 0.11710 0.16792 0.18283 0.30562 0.32346 Eigenvalues --- 0.33942 0.36423 0.36480 0.37347 0.38710 Eigenvalues --- 0.39952 0.40079 0.40506 0.41473 0.54532 Eigenvalues --- 0.56605 0.861811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09795 0.08887 0.00520 0.00138 0.57383 R6 R7 R8 R9 R10 1 -0.00558 -0.09449 -0.01166 0.46671 -0.00603 R11 R12 R13 R14 R15 1 0.00455 0.16759 -0.00049 0.00145 -0.10847 R16 R17 R18 R19 A1 1 0.10930 -0.00105 0.00119 0.12440 0.03147 A2 A3 A4 A5 A6 1 0.00232 -0.03581 0.02526 -0.00110 0.06856 A7 A8 A9 A10 A11 1 -0.01129 -0.00981 0.04249 0.03414 0.06434 A12 A13 A14 A15 A16 1 -0.00041 0.02025 -0.03245 0.00854 -0.05897 A17 A18 A19 A20 A21 1 -0.03983 -0.03597 -0.05399 -0.04285 -0.04111 A22 A23 A24 A25 A26 1 -0.02870 -0.02509 0.05037 -0.06195 0.02919 A27 A28 A29 A30 A31 1 -0.06310 0.00162 -0.00167 -0.07549 -0.06933 A32 A33 A34 A35 A36 1 0.05075 0.02902 0.03506 -0.02090 -0.07741 A37 D1 D2 D3 D4 1 -0.09388 -0.03040 -0.02543 0.20444 -0.01347 D5 D6 D7 D8 D9 1 -0.00851 0.22136 0.00066 0.02358 -0.01236 D10 D11 D12 D13 D14 1 0.01056 0.03579 0.01335 0.03653 0.01280 D15 D16 D17 D18 D19 1 -0.00964 0.01354 0.12266 0.09539 -0.01956 D20 D21 D22 D23 D24 1 -0.04683 -0.17718 -0.20445 -0.00474 -0.03121 D25 D26 D27 D28 D29 1 -0.02568 -0.00032 -0.07113 0.07352 -0.00184 D30 D31 D32 D33 D34 1 0.00736 -0.06346 0.08120 0.00584 0.07285 D35 D36 D37 D38 D39 1 0.00203 0.14668 0.07132 -0.06011 -0.13093 D40 D41 D42 D43 D44 1 0.01372 -0.06164 0.00317 -0.06764 0.07701 D45 1 0.00165 RFO step: Lambda0=6.999715574D-08 Lambda=-4.75869809D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00496438 RMS(Int)= 0.00001791 Iteration 2 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61032 0.00056 0.00000 0.00094 0.00094 2.61127 R2 2.64090 0.00014 0.00000 -0.00007 -0.00006 2.64084 R3 2.08219 0.00002 0.00000 -0.00003 -0.00003 2.08216 R4 2.07660 0.00001 0.00000 -0.00004 -0.00004 2.07656 R5 4.00369 0.00013 0.00000 0.00163 0.00163 4.00532 R6 2.08029 -0.00002 0.00000 -0.00016 -0.00016 2.08013 R7 2.61061 0.00034 0.00000 0.00105 0.00106 2.61167 R8 2.07659 -0.00001 0.00000 -0.00006 -0.00005 2.07653 R9 4.00627 0.00011 0.00000 -0.00211 -0.00212 4.00415 R10 2.08005 0.00004 0.00000 0.00005 0.00006 2.08011 R11 2.08220 0.00001 0.00000 -0.00005 -0.00005 2.08215 R12 4.86913 0.00004 0.00000 -0.00084 -0.00083 4.86830 R13 2.07906 0.00000 0.00000 0.00004 0.00004 2.07910 R14 2.07801 0.00000 0.00000 -0.00002 -0.00002 2.07799 R15 2.61282 0.00028 0.00000 0.00056 0.00055 2.61336 R16 4.47724 -0.00003 0.00000 -0.00090 -0.00090 4.47634 R17 2.07913 0.00000 0.00000 -0.00010 -0.00010 2.07903 R18 2.07801 0.00001 0.00000 -0.00007 -0.00007 2.07794 R19 4.47687 0.00000 0.00000 -0.00029 -0.00030 4.47658 A1 2.11516 -0.00005 0.00000 0.00001 0.00001 2.11517 A2 2.08813 0.00005 0.00000 -0.00005 -0.00005 2.08808 A3 2.06629 0.00000 0.00000 0.00010 0.00010 2.06639 A4 2.09477 0.00000 0.00000 -0.00042 -0.00042 2.09435 A5 1.73253 0.00002 0.00000 0.00137 0.00135 1.73388 A6 2.11632 0.00001 0.00000 -0.00020 -0.00019 2.11613 A7 1.77414 0.00000 0.00000 -0.00035 -0.00034 1.77380 A8 2.00219 0.00001 0.00000 0.00055 0.00054 2.00273 A9 2.09424 0.00001 0.00000 0.00017 0.00017 2.09441 A10 1.73466 0.00005 0.00000 -0.00095 -0.00097 1.73370 A11 2.11626 0.00001 0.00000 -0.00025 -0.00024 2.11602 A12 2.00263 0.00000 0.00000 0.00000 0.00000 2.00263 A13 2.11529 -0.00001 0.00000 -0.00031 -0.00031 2.11498 A14 2.06601 0.00001 0.00000 0.00036 0.00036 2.06637 A15 2.08831 0.00000 0.00000 -0.00006 -0.00006 2.08824 A16 1.57507 0.00000 0.00000 -0.00143 -0.00143 1.57364 A17 1.58354 -0.00002 0.00000 0.00285 0.00286 1.58639 A18 1.91951 0.00001 0.00000 -0.00077 -0.00078 1.91873 A19 1.38376 -0.00002 0.00000 -0.00486 -0.00486 1.37890 A20 1.32453 -0.00001 0.00000 0.00584 0.00585 1.33038 A21 2.34822 0.00001 0.00000 -0.00026 -0.00030 2.34792 A22 0.76344 0.00000 0.00000 0.00015 0.00015 0.76359 A23 2.01210 -0.00001 0.00000 -0.00007 -0.00007 2.01203 A24 2.09418 0.00000 0.00000 0.00005 0.00006 2.09424 A25 1.28517 0.00000 0.00000 0.00225 0.00225 1.28742 A26 2.09465 0.00002 0.00000 -0.00024 -0.00024 2.09441 A27 2.05384 -0.00001 0.00000 0.00403 0.00402 2.05786 A28 1.72591 -0.00001 0.00000 -0.00500 -0.00500 1.72090 A29 1.91821 0.00001 0.00000 0.00082 0.00079 1.91901 A30 1.57309 -0.00002 0.00000 0.00109 0.00109 1.57418 A31 1.58822 -0.00002 0.00000 -0.00280 -0.00278 1.58544 A32 2.09437 0.00001 0.00000 -0.00014 -0.00014 2.09424 A33 2.09413 0.00002 0.00000 0.00032 0.00032 2.09444 A34 1.71766 0.00002 0.00000 0.00471 0.00470 1.72236 A35 2.01187 -0.00002 0.00000 0.00019 0.00018 2.01205 A36 1.28943 -0.00002 0.00000 -0.00251 -0.00249 1.28694 A37 2.06036 -0.00003 0.00000 -0.00376 -0.00376 2.05660 D1 2.95217 -0.00002 0.00000 -0.00133 -0.00134 2.95083 D2 1.04444 -0.00004 0.00000 -0.00166 -0.00167 1.04277 D3 -0.60306 0.00001 0.00000 -0.00140 -0.00141 -0.60447 D4 -0.01007 -0.00001 0.00000 -0.00175 -0.00175 -0.01182 D5 -1.91780 -0.00002 0.00000 -0.00208 -0.00208 -1.91989 D6 2.71788 0.00003 0.00000 -0.00182 -0.00182 2.71606 D7 0.00111 0.00001 0.00000 -0.00139 -0.00139 -0.00028 D8 -2.96353 0.00002 0.00000 -0.00130 -0.00129 -2.96482 D9 2.96554 -0.00001 0.00000 -0.00100 -0.00100 2.96454 D10 0.00090 0.00000 0.00000 -0.00091 -0.00090 0.00000 D11 -0.91318 0.00001 0.00000 0.00986 0.00987 -0.90331 D12 -3.04562 0.00001 0.00000 0.00936 0.00936 -3.03626 D13 1.22558 0.00003 0.00000 0.00918 0.00919 1.23477 D14 -3.06783 0.00001 0.00000 0.00995 0.00995 -3.05788 D15 1.08291 0.00000 0.00000 0.00944 0.00944 1.09236 D16 -0.92907 0.00002 0.00000 0.00927 0.00927 -0.91980 D17 -2.94967 0.00002 0.00000 -0.00182 -0.00181 -2.95148 D18 0.01274 0.00001 0.00000 -0.00187 -0.00187 0.01088 D19 -1.04176 0.00002 0.00000 -0.00158 -0.00157 -1.04333 D20 1.92066 0.00001 0.00000 -0.00164 -0.00163 1.91903 D21 0.60591 -0.00004 0.00000 -0.00163 -0.00162 0.60428 D22 -2.71486 -0.00004 0.00000 -0.00168 -0.00168 -2.71654 D23 3.02952 0.00003 0.00000 0.00928 0.00928 3.03880 D24 -1.24147 0.00002 0.00000 0.00922 0.00921 -1.23226 D25 0.89613 0.00003 0.00000 0.01002 0.01001 0.90614 D26 0.00990 0.00000 0.00000 -0.01157 -0.01157 -0.00167 D27 1.79418 -0.00001 0.00000 -0.00972 -0.00973 1.78445 D28 -1.79331 0.00001 0.00000 -0.00875 -0.00876 -1.80206 D29 0.46441 0.00000 0.00000 -0.00946 -0.00947 0.45494 D30 0.06314 -0.00002 0.00000 -0.01748 -0.01748 0.04567 D31 1.84742 -0.00004 0.00000 -0.01563 -0.01564 1.83178 D32 -1.74007 -0.00002 0.00000 -0.01466 -0.01466 -1.75473 D33 0.51765 -0.00002 0.00000 -0.01537 -0.01538 0.50227 D34 -1.77764 0.00000 0.00000 -0.00929 -0.00928 -1.78692 D35 0.00664 -0.00002 0.00000 -0.00744 -0.00744 -0.00080 D36 2.70234 0.00001 0.00000 -0.00647 -0.00647 2.69587 D37 -1.32313 0.00000 0.00000 -0.00718 -0.00718 -1.33031 D38 1.80835 -0.00001 0.00000 -0.00862 -0.00861 1.79973 D39 -2.69056 -0.00002 0.00000 -0.00677 -0.00678 -2.69734 D40 0.00514 0.00000 0.00000 -0.00580 -0.00580 -0.00067 D41 2.26286 -0.00001 0.00000 -0.00651 -0.00652 2.25634 D42 -0.44821 0.00000 0.00000 -0.00947 -0.00946 -0.45767 D43 1.33607 -0.00002 0.00000 -0.00763 -0.00763 1.32844 D44 -2.25141 0.00001 0.00000 -0.00666 -0.00665 -2.25806 D45 0.00630 0.00000 0.00000 -0.00737 -0.00736 -0.00106 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.019838 0.001800 NO RMS Displacement 0.004963 0.001200 NO Predicted change in Energy=-2.352749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083794 0.095141 0.173888 2 6 0 -0.055225 0.009646 1.546039 3 6 0 2.494903 -0.067942 0.324638 4 6 0 1.343610 0.056662 -0.429696 5 1 0 -0.786319 0.364195 -0.446226 6 1 0 1.418201 0.296862 -1.502432 7 1 0 3.477550 0.082477 -0.143614 8 1 0 -1.026883 0.220385 2.013989 9 6 0 2.316731 1.676388 1.514312 10 1 0 3.198303 1.372128 2.098024 11 1 0 2.527417 2.313081 0.642874 12 6 0 1.070579 1.713673 2.112826 13 1 0 0.960910 1.438345 3.172334 14 1 0 0.290565 2.380449 1.717722 15 1 0 0.622381 -0.612132 2.150941 16 1 0 2.511058 -0.669167 1.246546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381822 0.000000 3 C 2.421315 2.828603 0.000000 4 C 1.397473 2.421256 1.382035 0.000000 5 H 1.101830 2.151586 3.398146 2.152081 0.000000 6 H 2.152064 3.398036 2.151872 1.101826 2.445407 7 H 3.408599 3.916725 1.098854 2.153186 4.283868 8 H 2.152966 1.098866 3.916634 3.408466 2.476128 9 C 3.046815 2.899175 2.118905 2.711023 3.898010 10 H 3.877262 3.570223 2.390287 3.399957 4.833875 11 H 3.333241 3.576529 2.402417 2.764640 3.995640 12 C 2.711617 2.119526 2.898356 3.047072 3.437718 13 H 3.400619 2.391349 3.568110 3.876871 4.159397 14 H 2.765648 2.402032 3.576928 3.334711 3.147639 15 H 2.167729 1.100757 2.671678 2.761729 3.111740 16 H 2.761589 2.671385 1.100748 2.167845 3.847858 6 7 8 9 10 6 H 0.000000 7 H 2.476543 0.000000 8 H 4.283632 4.996418 0.000000 9 C 3.436742 2.576194 3.680947 0.000000 10 H 4.157913 2.601177 4.380156 1.100210 0.000000 11 H 3.146083 2.548904 4.346536 1.099623 1.858209 12 C 3.898498 3.680466 2.576630 1.382933 2.155013 13 H 4.833791 4.378056 2.603173 2.154983 2.482832 14 H 3.997786 4.347657 2.547415 2.154629 3.101013 15 H 3.847951 3.728197 1.852543 2.917780 3.251994 16 H 3.111981 1.852464 3.727908 2.368775 2.316076 11 12 13 14 15 11 H 0.000000 12 C 2.154629 0.000000 13 H 3.101173 1.100177 0.000000 14 H 2.482608 1.099600 1.858176 0.000000 15 H 3.802670 2.368903 2.315665 3.041928 0.000000 16 H 3.042777 2.916050 3.248573 3.801678 2.094823 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 1.256355 -0.696501 -0.286824 2 6 0 0.386434 -1.413869 0.511958 3 6 0 0.380926 1.414728 0.512614 4 6 0 1.253858 0.700970 -0.286486 5 1 0 1.845306 -1.219241 -1.057479 6 1 0 1.840942 1.226162 -1.056892 7 1 0 0.267601 2.498516 0.371037 8 1 0 0.276683 -2.497893 0.369293 9 6 0 -1.456928 0.689143 -0.252616 10 1 0 -2.002838 1.238978 0.528490 11 1 0 -1.302191 1.238433 -1.192567 12 6 0 -1.455031 -0.693789 -0.251510 13 1 0 -1.998789 -1.243849 0.530890 14 1 0 -1.299416 -1.244173 -1.190649 15 1 0 0.091748 -1.047920 1.507401 16 1 0 0.087268 1.046898 1.507658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762845 3.8583261 2.4540938 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 125.0019539981 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= 8.789780 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.427648 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070853 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025918 Diff=-0.449D-01 RMSDP= 0.244D-03. It= 5 PL= 0.547D-03 DiagD=F ESCF= 3.037700 Diff= 0.118D-01 RMSDP= 0.131D-03. It= 6 PL= 0.237D-03 DiagD=F ESCF= 3.037597 Diff=-0.103D-03 RMSDP= 0.149D-03. It= 7 PL= 0.594D-04 DiagD=F ESCF= 3.037508 Diff=-0.892D-04 RMSDP= 0.414D-04. It= 8 PL= 0.333D-04 DiagD=F ESCF= 3.037532 Diff= 0.240D-04 RMSDP= 0.313D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037527 Diff=-0.483D-05 RMSDP= 0.595D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037522 Diff=-0.484D-05 RMSDP= 0.398D-04. It= 11 PL= 0.245D-04 DiagD=F ESCF= 3.037531 Diff= 0.877D-05 RMSDP= 0.300D-04. It= 12 PL= 0.154D-04 DiagD=F ESCF= 3.037527 Diff=-0.444D-05 RMSDP= 0.628D-04. 3-point extrapolation. It= 13 PL= 0.259D-05 DiagD=F ESCF= 3.037514 Diff=-0.124D-04 RMSDP= 0.738D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037522 Diff= 0.770D-05 RMSDP= 0.539D-05. It= 15 PL= 0.129D-05 DiagD=F ESCF= 3.037521 Diff=-0.107D-05 RMSDP= 0.115D-04. It= 16 PL= 0.667D-06 DiagD=F ESCF= 3.037521 Diff=-0.412D-06 RMSDP= 0.129D-05. 4-point extrapolation. It= 17 PL= 0.449D-06 DiagD=F ESCF= 3.037521 Diff= 0.230D-06 RMSDP= 0.983D-06. It= 18 PL= 0.415D-06 DiagD=F ESCF= 3.037521 Diff= 0.144D-07 RMSDP= 0.679D-06. It= 19 PL= 0.211D-06 DiagD=F ESCF= 3.037521 Diff=-0.225D-07 RMSDP= 0.514D-06. It= 20 PL= 0.147D-06 DiagD=F ESCF= 3.037521 Diff=-0.133D-08 RMSDP= 0.389D-06. 3-point extrapolation. It= 21 PL= 0.117D-06 DiagD=F ESCF= 3.037521 Diff=-0.741D-09 RMSDP= 0.114D-05. It= 22 PL= 0.511D-06 DiagD=F ESCF= 3.037521 Diff=-0.247D-09 RMSDP= 0.439D-06. It= 23 PL= 0.133D-06 DiagD=F ESCF= 3.037521 Diff= 0.518D-09 RMSDP= 0.332D-06. It= 24 PL= 0.989D-07 DiagD=F ESCF= 3.037521 Diff=-0.552D-09 RMSDP= 0.768D-06. It= 25 PL= 0.378D-07 DiagD=F ESCF= 3.037521 Diff=-0.179D-08 RMSDP= 0.651D-07. Energy= 0.111629018304 NIter= 26. Dipole moment= -0.214600 -0.000143 0.049808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034259 -0.000014370 -0.000073752 2 6 0.000032713 0.000020101 0.000066369 3 6 -0.000154409 0.000028560 -0.000083589 4 6 0.000090496 -0.000022460 0.000096736 5 1 0.000004274 0.000011124 -0.000010574 6 1 0.000007753 -0.000003576 0.000008187 7 1 0.000001777 0.000007803 -0.000011075 8 1 -0.000002271 -0.000008286 0.000007474 9 6 0.000023647 -0.000027059 -0.000001368 10 1 0.000002304 0.000006647 0.000003890 11 1 0.000010743 0.000000806 -0.000000850 12 6 -0.000020540 -0.000000376 -0.000009656 13 1 -0.000006787 -0.000008042 0.000008201 14 1 -0.000018067 0.000006677 -0.000000459 15 1 -0.000003969 0.000007972 0.000000662 16 1 -0.000001924 -0.000005519 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154409 RMS 0.000037013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152934 RMS 0.000018797 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 9 10 11 12 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.08214 0.00112 0.00757 0.01124 0.01304 Eigenvalues --- 0.01393 0.01433 0.02081 0.02442 0.02481 Eigenvalues --- 0.02611 0.02838 0.03401 0.03842 0.04299 Eigenvalues --- 0.04921 0.05317 0.06340 0.06653 0.07287 Eigenvalues --- 0.07426 0.08320 0.10344 0.10442 0.10688 Eigenvalues --- 0.11723 0.16793 0.18319 0.30572 0.32345 Eigenvalues --- 0.33954 0.36424 0.36483 0.37453 0.38710 Eigenvalues --- 0.39953 0.40090 0.40519 0.41576 0.55623 Eigenvalues --- 0.56727 0.862421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09792 0.08914 0.00507 0.00121 0.57460 R6 R7 R8 R9 R10 1 -0.00569 -0.09386 -0.01204 0.46786 -0.00641 R11 R12 R13 R14 R15 1 0.00452 0.16863 -0.00061 0.00149 -0.10929 R16 R17 R18 R19 A1 1 0.10893 -0.00111 0.00117 0.12418 0.03083 A2 A3 A4 A5 A6 1 0.00245 -0.03520 0.02533 -0.00066 0.06731 A7 A8 A9 A10 A11 1 -0.01057 -0.00891 0.04258 0.03489 0.06357 A12 A13 A14 A15 A16 1 0.00025 0.02038 -0.03265 0.00879 -0.05706 A17 A18 A19 A20 A21 1 -0.04239 -0.03542 -0.05249 -0.04494 -0.04062 A22 A23 A24 A25 A26 1 -0.02877 -0.02504 0.05029 -0.05991 0.02935 A27 A28 A29 A30 A31 1 -0.06529 0.00207 -0.00232 -0.07507 -0.06824 A32 A33 A34 A35 A36 1 0.05082 0.02878 0.03370 -0.02122 -0.07604 A37 D1 D2 D3 D4 1 -0.09292 -0.02844 -0.02470 0.20555 -0.01221 D5 D6 D7 D8 D9 1 -0.00847 0.22178 -0.00010 0.02160 -0.01248 D10 D11 D12 D13 D14 1 0.00922 0.03535 0.01291 0.03620 0.01190 D15 D16 D17 D18 D19 1 -0.01053 0.01276 0.12335 0.09728 -0.01827 D20 D21 D22 D23 D24 1 -0.04434 -0.17641 -0.20249 -0.00432 -0.03087 D25 D26 D27 D28 D29 1 -0.02631 0.00089 -0.06975 0.07394 -0.00148 D30 D31 D32 D33 D34 1 0.00896 -0.06168 0.08200 0.00658 0.07134 D35 D36 D37 D38 D39 1 0.00070 0.14439 0.06897 -0.06170 -0.13234 D40 D41 D42 D43 D44 1 0.01135 -0.06407 0.00400 -0.06664 0.07705 D45 1 0.00163 RFO step: Lambda0=1.203931968D-09 Lambda=-1.78970239D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074186 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61127 0.00006 0.00000 0.00015 0.00015 2.61142 R2 2.64084 -0.00004 0.00000 -0.00003 -0.00003 2.64081 R3 2.08216 0.00001 0.00000 0.00000 0.00000 2.08216 R4 2.07656 0.00000 0.00000 0.00001 0.00001 2.07657 R5 4.00532 -0.00002 0.00000 -0.00055 -0.00055 4.00478 R6 2.08013 -0.00001 0.00000 0.00000 0.00000 2.08013 R7 2.61167 -0.00015 0.00000 -0.00027 -0.00027 2.61140 R8 2.07653 0.00001 0.00000 0.00004 0.00004 2.07658 R9 4.00415 0.00001 0.00000 0.00053 0.00053 4.00468 R10 2.08011 0.00001 0.00000 0.00001 0.00001 2.08013 R11 2.08215 -0.00001 0.00000 0.00001 0.00001 2.08216 R12 4.86830 -0.00001 0.00000 0.00030 0.00030 4.86860 R13 2.07910 0.00000 0.00000 -0.00001 -0.00001 2.07909 R14 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R15 2.61336 0.00002 0.00000 0.00005 0.00005 2.61341 R16 4.47634 0.00000 0.00000 -0.00001 -0.00001 4.47632 R17 2.07903 0.00001 0.00000 0.00005 0.00005 2.07908 R18 2.07794 0.00002 0.00000 0.00004 0.00004 2.07798 R19 4.47658 0.00000 0.00000 -0.00037 -0.00037 4.47621 A1 2.11517 -0.00002 0.00000 -0.00010 -0.00010 2.11506 A2 2.08808 0.00002 0.00000 0.00011 0.00011 2.08819 A3 2.06639 0.00000 0.00000 -0.00005 -0.00005 2.06634 A4 2.09435 0.00001 0.00000 0.00005 0.00005 2.09440 A5 1.73388 0.00000 0.00000 0.00002 0.00002 1.73389 A6 2.11613 0.00000 0.00000 -0.00002 -0.00002 2.11611 A7 1.77380 -0.00001 0.00000 0.00009 0.00009 1.77388 A8 2.00273 -0.00001 0.00000 -0.00009 -0.00009 2.00264 A9 2.09441 -0.00001 0.00000 -0.00007 -0.00007 2.09434 A10 1.73370 0.00002 0.00000 0.00027 0.00027 1.73397 A11 2.11602 0.00001 0.00000 0.00008 0.00008 2.11610 A12 2.00263 0.00000 0.00000 0.00003 0.00003 2.00266 A13 2.11498 0.00002 0.00000 0.00009 0.00009 2.11508 A14 2.06637 0.00000 0.00000 -0.00001 -0.00001 2.06636 A15 2.08824 -0.00002 0.00000 -0.00009 -0.00009 2.08816 A16 1.57364 0.00001 0.00000 0.00029 0.00029 1.57392 A17 1.58639 0.00000 0.00000 -0.00050 -0.00050 1.58589 A18 1.91873 -0.00001 0.00000 0.00010 0.00010 1.91883 A19 1.37890 0.00001 0.00000 0.00083 0.00083 1.37974 A20 1.33038 -0.00001 0.00000 -0.00099 -0.00099 1.32939 A21 2.34792 0.00000 0.00000 0.00002 0.00002 2.34794 A22 0.76359 0.00000 0.00000 -0.00001 -0.00001 0.76358 A23 2.01203 -0.00001 0.00000 -0.00005 -0.00005 2.01197 A24 2.09424 -0.00001 0.00000 -0.00003 -0.00003 2.09421 A25 1.28742 0.00001 0.00000 -0.00032 -0.00032 1.28710 A26 2.09441 0.00001 0.00000 0.00013 0.00013 2.09454 A27 2.05786 0.00000 0.00000 -0.00067 -0.00067 2.05719 A28 1.72090 -0.00001 0.00000 0.00076 0.00076 1.72166 A29 1.91901 -0.00002 0.00000 -0.00014 -0.00014 1.91887 A30 1.57418 0.00000 0.00000 -0.00037 -0.00037 1.57381 A31 1.58544 0.00001 0.00000 0.00047 0.00047 1.58591 A32 2.09424 0.00001 0.00000 -0.00001 -0.00001 2.09423 A33 2.09444 0.00000 0.00000 0.00009 0.00009 2.09454 A34 1.72236 -0.00001 0.00000 -0.00074 -0.00074 1.72161 A35 2.01205 -0.00001 0.00000 -0.00007 -0.00007 2.01198 A36 1.28694 0.00000 0.00000 0.00011 0.00011 1.28705 A37 2.05660 0.00001 0.00000 0.00064 0.00064 2.05724 D1 2.95083 0.00001 0.00000 0.00031 0.00031 2.95115 D2 1.04277 0.00001 0.00000 0.00018 0.00018 1.04295 D3 -0.60447 0.00000 0.00000 0.00010 0.00010 -0.60437 D4 -0.01182 0.00001 0.00000 0.00061 0.00061 -0.01121 D5 -1.91989 0.00001 0.00000 0.00047 0.00047 -1.91941 D6 2.71606 0.00000 0.00000 0.00039 0.00039 2.71645 D7 -0.00028 0.00000 0.00000 0.00029 0.00029 0.00002 D8 -2.96482 0.00000 0.00000 0.00031 0.00031 -2.96450 D9 2.96454 0.00000 0.00000 0.00002 0.00002 2.96456 D10 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D11 -0.90331 0.00001 0.00000 -0.00144 -0.00144 -0.90475 D12 -3.03626 0.00001 0.00000 -0.00124 -0.00124 -3.03750 D13 1.23477 0.00002 0.00000 -0.00117 -0.00117 1.23360 D14 -3.05788 0.00000 0.00000 -0.00153 -0.00153 -3.05940 D15 1.09236 0.00000 0.00000 -0.00132 -0.00132 1.09103 D16 -0.91980 0.00001 0.00000 -0.00125 -0.00125 -0.92105 D17 -2.95148 0.00000 0.00000 0.00034 0.00034 -2.95114 D18 0.01088 0.00000 0.00000 0.00033 0.00033 0.01120 D19 -1.04333 0.00000 0.00000 0.00035 0.00035 -1.04298 D20 1.91903 0.00000 0.00000 0.00034 0.00034 1.91936 D21 0.60428 0.00001 0.00000 0.00022 0.00022 0.60451 D22 -2.71654 0.00001 0.00000 0.00021 0.00021 -2.71633 D23 3.03880 0.00001 0.00000 -0.00147 -0.00147 3.03733 D24 -1.23226 0.00000 0.00000 -0.00152 -0.00152 -1.23378 D25 0.90614 0.00001 0.00000 -0.00158 -0.00158 0.90456 D26 -0.00167 0.00001 0.00000 0.00178 0.00178 0.00012 D27 1.78445 0.00000 0.00000 0.00122 0.00122 1.78567 D28 -1.80206 0.00001 0.00000 0.00124 0.00124 -1.80083 D29 0.45494 0.00001 0.00000 0.00151 0.00151 0.45645 D30 0.04567 0.00001 0.00000 0.00272 0.00272 0.04839 D31 1.83178 0.00000 0.00000 0.00216 0.00216 1.83394 D32 -1.75473 0.00000 0.00000 0.00217 0.00217 -1.75256 D33 0.50227 0.00001 0.00000 0.00244 0.00244 0.50472 D34 -1.78692 0.00001 0.00000 0.00137 0.00137 -1.78554 D35 -0.00080 0.00000 0.00000 0.00081 0.00081 0.00001 D36 2.69587 0.00000 0.00000 0.00083 0.00083 2.69670 D37 -1.33031 0.00000 0.00000 0.00110 0.00110 -1.32921 D38 1.79973 0.00001 0.00000 0.00128 0.00128 1.80101 D39 -2.69734 0.00000 0.00000 0.00072 0.00072 -2.69662 D40 -0.00067 0.00000 0.00000 0.00073 0.00073 0.00007 D41 2.25634 0.00001 0.00000 0.00100 0.00100 2.25734 D42 -0.45767 0.00001 0.00000 0.00143 0.00143 -0.45624 D43 1.32844 0.00000 0.00000 0.00087 0.00087 1.32931 D44 -2.25806 0.00001 0.00000 0.00088 0.00088 -2.25719 D45 -0.00106 0.00001 0.00000 0.00115 0.00115 0.00009 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002606 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-8.889126D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083715 0.094935 0.174049 2 6 0 -0.054857 0.009645 1.546340 3 6 0 2.494813 -0.067849 0.324111 4 6 0 1.343397 0.056659 -0.429790 5 1 0 -0.786531 0.363919 -0.445911 6 1 0 1.417733 0.296974 -1.502522 7 1 0 3.477272 0.083070 -0.144428 8 1 0 -1.026482 0.219923 2.014583 9 6 0 2.316868 1.676077 1.514908 10 1 0 3.197732 1.371098 2.099307 11 1 0 2.528795 2.312729 0.643739 12 6 0 1.070221 1.714032 2.112404 13 1 0 0.959620 1.439251 3.171983 14 1 0 0.290647 2.380820 1.716398 15 1 0 0.623171 -0.611784 2.151128 16 1 0 2.511461 -0.669305 1.245869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381904 0.000000 3 C 2.421241 2.828544 0.000000 4 C 1.397457 2.421242 1.381893 0.000000 5 H 1.101831 2.151725 3.398025 2.152037 0.000000 6 H 2.152049 3.398034 2.151694 1.101831 2.445340 7 H 3.408488 3.916633 1.098877 2.153032 4.283664 8 H 2.153073 1.098874 3.916634 3.408510 2.476357 9 C 3.047111 2.898804 2.119184 2.711459 3.898417 10 H 3.877152 3.569126 2.390812 3.400388 4.833932 11 H 3.334311 3.576890 2.402179 2.765408 3.997072 12 C 2.711437 2.119237 2.898716 3.047009 3.437341 13 H 3.400295 2.390744 3.569109 3.877063 4.158671 14 H 2.765308 2.402241 3.576700 3.334085 3.147027 15 H 2.167788 1.100756 2.671497 2.761644 3.111891 16 H 2.761668 2.671562 1.100756 2.167771 3.847912 6 7 8 9 10 6 H 0.000000 7 H 2.476262 0.000000 8 H 4.283708 4.996384 0.000000 9 C 3.437332 2.576355 3.680767 0.000000 10 H 4.158763 2.602212 4.379082 1.100207 0.000000 11 H 3.147088 2.547978 4.347303 1.099624 1.858178 12 C 3.898270 3.680655 2.576449 1.382958 2.155012 13 H 4.833804 4.379084 2.602102 2.155019 2.482825 14 H 3.996771 4.347056 2.548179 2.154723 3.101177 15 H 3.847899 3.728041 1.852494 2.916796 3.250057 16 H 3.111846 1.852507 3.728094 2.368769 2.315722 11 12 13 14 15 11 H 0.000000 12 C 2.154729 0.000000 13 H 3.101176 1.100202 0.000000 14 H 2.482850 1.099619 1.858173 0.000000 15 H 3.802158 2.368708 2.315619 3.042243 0.000000 16 H 3.042266 2.916908 3.250252 3.802193 2.094861 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 1.255425 -0.698340 -0.286581 2 6 0 0.384134 -1.414168 0.512231 3 6 0 0.383204 1.414377 0.512210 4 6 0 1.254952 0.699117 -0.286593 5 1 0 1.843640 -1.222080 -1.057121 6 1 0 1.842776 1.223261 -1.057156 7 1 0 0.271335 2.498257 0.370019 8 1 0 0.272956 -2.498126 0.370114 9 6 0 -1.456275 0.691038 -0.252014 10 1 0 -2.001228 1.240715 0.529868 11 1 0 -1.301393 1.241109 -1.191485 12 6 0 -1.455785 -0.691920 -0.252114 13 1 0 -2.000346 -1.242110 0.529671 14 1 0 -1.300449 -1.241740 -1.191651 15 1 0 0.089667 -1.047385 1.507431 16 1 0 0.089109 1.047476 1.507477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764703 3.8581627 2.4540050 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 125.0016405502 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= 8.788162 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427510 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070869 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025939 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037710 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= 0.592D-04 DiagD=F ESCF= 3.037506 Diff=-0.964D-04 RMSDP= 0.437D-04. It= 8 PL= 0.332D-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=-0.538D-05 RMSDP= 0.634D-04. It= 10 PL= 0.648D-04 DiagD=F ESCF= 3.037520 Diff=-0.523D-05 RMSDP= 0.418D-04. It= 11 PL= 0.244D-04 DiagD=F ESCF= 3.037530 Diff= 0.952D-05 RMSDP= 0.315D-04. It= 12 PL= 0.154D-04 DiagD=F ESCF= 3.037525 Diff=-0.491D-05 RMSDP= 0.668D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037511 Diff=-0.140D-04 RMSDP= 0.758D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037520 Diff= 0.876D-05 RMSDP= 0.554D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037519 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.688D-06 DiagD=F ESCF= 3.037518 Diff=-0.441D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.448D-06 DiagD=F ESCF= 3.037519 Diff= 0.248D-06 RMSDP= 0.996D-06. It= 18 PL= 0.422D-06 DiagD=F ESCF= 3.037519 Diff= 0.152D-07 RMSDP= 0.686D-06. It= 19 PL= 0.208D-06 DiagD=F ESCF= 3.037519 Diff=-0.235D-07 RMSDP= 0.520D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= 3.037519 Diff=-0.132D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.114D-06 DiagD=F ESCF= 3.037519 Diff=-0.775D-09 RMSDP= 0.116D-05. It= 22 PL= 0.502D-06 DiagD=F ESCF= 3.037519 Diff=-0.252D-09 RMSDP= 0.444D-06. It= 23 PL= 0.131D-06 DiagD=F ESCF= 3.037519 Diff= 0.536D-09 RMSDP= 0.335D-06. It= 24 PL= 0.971D-07 DiagD=F ESCF= 3.037519 Diff=-0.563D-09 RMSDP= 0.889D-06. It= 25 PL= 0.396D-07 DiagD=F ESCF= 3.037519 Diff=-0.232D-08 RMSDP= 0.387D-07. Energy= 0.111628935657 NIter= 26. Dipole moment= -0.214671 -0.000077 0.049747 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007268 -0.000001881 0.000020686 2 6 0.000016221 0.000010957 -0.000022511 3 6 -0.000008872 0.000007146 0.000002249 4 6 -0.000001881 0.000001497 0.000010815 5 1 -0.000000588 -0.000001167 0.000002284 6 1 -0.000001706 -0.000000983 -0.000000388 7 1 -0.000000816 -0.000001457 0.000001894 8 1 0.000000898 0.000000135 -0.000003648 9 6 -0.000012717 -0.000009548 -0.000001090 10 1 -0.000001155 0.000001780 -0.000000015 11 1 -0.000001301 -0.000000175 0.000001849 12 6 0.000006625 -0.000007769 -0.000007841 13 1 0.000002343 0.000003472 0.000003123 14 1 -0.000000219 0.000001211 -0.000000511 15 1 -0.000003431 -0.000004108 -0.000004772 16 1 -0.000000671 0.000000891 -0.000002125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022511 RMS 0.000006738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029240 RMS 0.000004273 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 9 10 11 12 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.08061 0.00120 0.00752 0.01158 0.01293 Eigenvalues --- 0.01430 0.01502 0.01939 0.02332 0.02496 Eigenvalues --- 0.02549 0.02772 0.03269 0.03837 0.04289 Eigenvalues --- 0.04917 0.05325 0.06346 0.06657 0.07242 Eigenvalues --- 0.07424 0.08257 0.10364 0.10439 0.10677 Eigenvalues --- 0.11759 0.16786 0.18442 0.30575 0.32351 Eigenvalues --- 0.33958 0.36424 0.36489 0.37628 0.38707 Eigenvalues --- 0.39952 0.40120 0.40532 0.41899 0.56446 Eigenvalues --- 0.56955 0.862231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09444 0.08645 0.00499 0.00101 0.57659 R6 R7 R8 R9 R10 1 -0.00548 -0.08608 -0.01127 0.46816 -0.00571 R11 R12 R13 R14 R15 1 0.00454 0.17420 -0.00030 0.00200 -0.10856 R16 R17 R18 R19 A1 1 0.10101 -0.00070 0.00183 0.12391 0.02975 A2 A3 A4 A5 A6 1 0.00170 -0.03303 0.02389 0.00259 0.06399 A7 A8 A9 A10 A11 1 -0.01146 -0.00465 0.04006 0.03719 0.06223 A12 A13 A14 A15 A16 1 0.00383 0.01944 -0.03187 0.00923 -0.05910 A17 A18 A19 A20 A21 1 -0.04136 -0.03716 -0.05419 -0.04314 -0.04297 A22 A23 A24 A25 A26 1 -0.02765 -0.02391 0.05073 -0.06112 0.02904 A27 A28 A29 A30 A31 1 -0.06283 -0.00163 -0.00132 -0.07252 -0.07208 A32 A33 A34 A35 A36 1 0.05080 0.02918 0.03422 -0.02154 -0.07293 A37 D1 D2 D3 D4 1 -0.09643 -0.03050 -0.02732 0.20297 -0.01673 D5 D6 D7 D8 D9 1 -0.01355 0.21674 0.00034 0.02020 -0.00989 D10 D11 D12 D13 D14 1 0.00997 0.03787 0.01410 0.03771 0.01511 D15 D16 D17 D18 D19 1 -0.00866 0.01495 0.11899 0.09480 -0.01851 D20 D21 D22 D23 D24 1 -0.04269 -0.18091 -0.20510 -0.00316 -0.02858 D25 D26 D27 D28 D29 1 -0.02431 -0.00244 -0.06923 0.07456 -0.00481 D30 D31 D32 D33 D34 1 0.00478 -0.06200 0.08179 0.00242 0.07152 D35 D36 D37 D38 D39 1 0.00473 0.14853 0.06915 -0.06508 -0.13187 D40 D41 D42 D43 D44 1 0.01193 -0.06744 0.00077 -0.06602 0.07777 D45 1 -0.00160 RFO step: Lambda0=9.412799359D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006237 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 2.61142 -0.00003 0.00000 -0.00008 -0.00008 2.61134 R2 2.64081 -0.00001 0.00000 0.00001 0.00001 2.64082 R3 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R4 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R5 4.00478 -0.00001 0.00000 -0.00001 -0.00001 4.00477 R6 2.08013 0.00000 0.00000 0.00000 0.00000 2.08012 R7 2.61140 -0.00001 0.00000 -0.00006 -0.00006 2.61134 R8 2.07658 0.00000 0.00000 0.00000 0.00000 2.07657 R9 4.00468 -0.00001 0.00000 0.00010 0.00010 4.00478 R10 2.08013 0.00000 0.00000 -0.00001 -0.00001 2.08012 R11 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R12 4.86860 0.00000 0.00000 0.00011 0.00011 4.86872 R13 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 R14 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R15 2.61341 -0.00002 0.00000 -0.00005 -0.00005 2.61336 R16 4.47632 0.00000 0.00000 0.00001 0.00001 4.47633 R17 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 R18 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R19 4.47621 0.00000 0.00000 0.00012 0.00012 4.47632 A1 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A2 2.08819 0.00000 0.00000 -0.00001 -0.00001 2.08818 A3 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A4 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A5 1.73389 0.00000 0.00000 0.00001 0.00001 1.73390 A6 2.11611 0.00000 0.00000 0.00001 0.00001 2.11612 A7 1.77388 0.00000 0.00000 -0.00003 -0.00003 1.77385 A8 2.00264 0.00000 0.00000 -0.00001 -0.00001 2.00264 A9 2.09434 0.00000 0.00000 0.00003 0.00003 2.09438 A10 1.73397 0.00000 0.00000 -0.00005 -0.00005 1.73392 A11 2.11610 0.00000 0.00000 0.00002 0.00002 2.11611 A12 2.00266 0.00000 0.00000 -0.00002 -0.00002 2.00264 A13 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A14 2.06636 0.00000 0.00000 -0.00002 -0.00002 2.06634 A15 2.08816 0.00000 0.00000 0.00003 0.00003 2.08818 A16 1.57392 0.00000 0.00000 -0.00003 -0.00003 1.57389 A17 1.58589 0.00000 0.00000 -0.00004 -0.00004 1.58586 A18 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A19 1.37974 0.00000 0.00000 -0.00008 -0.00008 1.37966 A20 1.32939 0.00000 0.00000 0.00002 0.00002 1.32941 A21 2.34794 0.00000 0.00000 -0.00001 -0.00001 2.34793 A22 0.76358 0.00000 0.00000 -0.00002 -0.00002 0.76356 A23 2.01197 0.00000 0.00000 0.00000 0.00000 2.01198 A24 2.09421 0.00000 0.00000 0.00002 0.00002 2.09423 A25 1.28710 0.00000 0.00000 0.00001 0.00001 1.28711 A26 2.09454 0.00000 0.00000 0.00001 0.00001 2.09455 A27 2.05719 0.00000 0.00000 -0.00003 -0.00003 2.05716 A28 1.72166 0.00000 0.00000 -0.00004 -0.00004 1.72162 A29 1.91887 0.00000 0.00000 -0.00001 -0.00001 1.91886 A30 1.57381 0.00000 0.00000 0.00011 0.00011 1.57392 A31 1.58591 0.00000 0.00000 -0.00004 -0.00004 1.58587 A32 2.09423 0.00000 0.00000 -0.00001 -0.00001 2.09422 A33 2.09454 0.00000 0.00000 -0.00001 -0.00001 2.09453 A34 1.72161 0.00000 0.00000 0.00004 0.00004 1.72165 A35 2.01198 0.00000 0.00000 -0.00001 -0.00001 2.01198 A36 1.28705 0.00000 0.00000 0.00008 0.00008 1.28713 A37 2.05724 0.00000 0.00000 -0.00006 -0.00006 2.05718 D1 2.95115 0.00000 0.00000 0.00000 0.00000 2.95115 D2 1.04295 0.00000 0.00000 0.00005 0.00005 1.04299 D3 -0.60437 0.00000 0.00000 -0.00004 -0.00004 -0.60441 D4 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D5 -1.91941 0.00000 0.00000 0.00004 0.00004 -1.91937 D6 2.71645 0.00000 0.00000 -0.00004 -0.00004 2.71641 D7 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D8 -2.96450 0.00000 0.00000 -0.00004 -0.00004 -2.96455 D9 2.96456 0.00000 0.00000 -0.00004 -0.00004 2.96453 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -0.90475 0.00000 0.00000 0.00008 0.00008 -0.90467 D12 -3.03750 0.00000 0.00000 0.00005 0.00005 -3.03745 D13 1.23360 0.00000 0.00000 0.00005 0.00005 1.23365 D14 -3.05940 0.00000 0.00000 0.00011 0.00011 -3.05930 D15 1.09103 0.00000 0.00000 0.00008 0.00008 1.09111 D16 -0.92105 0.00000 0.00000 0.00008 0.00008 -0.92097 D17 -2.95114 0.00000 0.00000 0.00000 0.00000 -2.95114 D18 0.01120 0.00000 0.00000 0.00000 0.00000 0.01121 D19 -1.04298 0.00000 0.00000 0.00000 0.00000 -1.04298 D20 1.91936 0.00000 0.00000 0.00000 0.00000 1.91937 D21 0.60451 0.00000 0.00000 -0.00007 -0.00007 0.60443 D22 -2.71633 0.00000 0.00000 -0.00007 -0.00007 -2.71640 D23 3.03733 0.00000 0.00000 0.00011 0.00011 3.03744 D24 -1.23378 0.00000 0.00000 0.00011 0.00011 -1.23366 D25 0.90456 0.00000 0.00000 0.00011 0.00011 0.90466 D26 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00000 D27 1.78567 0.00000 0.00000 0.00001 0.00001 1.78568 D28 -1.80083 0.00000 0.00000 -0.00005 -0.00005 -1.80088 D29 0.45645 0.00000 0.00000 -0.00011 -0.00011 0.45634 D30 0.04839 0.00000 0.00000 -0.00019 -0.00019 0.04819 D31 1.83394 0.00000 0.00000 -0.00007 -0.00007 1.83387 D32 -1.75256 0.00000 0.00000 -0.00013 -0.00013 -1.75269 D33 0.50472 0.00000 0.00000 -0.00018 -0.00018 0.50453 D34 -1.78554 0.00000 0.00000 -0.00008 -0.00008 -1.78562 D35 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D36 2.69670 0.00000 0.00000 -0.00002 -0.00002 2.69668 D37 -1.32921 0.00000 0.00000 -0.00007 -0.00007 -1.32929 D38 1.80101 0.00000 0.00000 -0.00016 -0.00016 1.80086 D39 -2.69662 0.00000 0.00000 -0.00004 -0.00004 -2.69666 D40 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D41 2.25734 0.00000 0.00000 -0.00015 -0.00015 2.25719 D42 -0.45624 0.00000 0.00000 -0.00009 -0.00009 -0.45633 D43 1.32931 0.00000 0.00000 0.00003 0.00003 1.32934 D44 -2.25719 0.00000 0.00000 -0.00003 -0.00003 -2.25721 D45 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00001 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-2.742667D-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(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1192 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1192 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,9) 2.5764 -DE/DX = 0.0 ! ! R13 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R15 R(9,12) 1.383 -DE/DX = 0.0 ! ! R16 R(9,16) 2.3688 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0996 -DE/DX = 0.0 ! ! R19 R(12,15) 2.3687 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1843 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6445 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3926 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0001 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3449 -DE/DX = 0.0 ! ! A6 A(1,2,15) 121.244 -DE/DX = 0.0 ! ! A7 A(8,2,12) 101.6361 -DE/DX = 0.0 ! ! A8 A(8,2,15) 114.743 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.997 -DE/DX = 0.0 ! ! A10 A(4,3,9) 99.3489 -DE/DX = 0.0 ! ! A11 A(4,3,16) 121.2434 -DE/DX = 0.0 ! ! A12 A(7,3,16) 114.744 -DE/DX = 0.0 ! ! A13 A(1,4,3) 121.185 -DE/DX = 0.0 ! ! A14 A(1,4,6) 118.3937 -DE/DX = 0.0 ! ! A15 A(3,4,6) 119.6425 -DE/DX = 0.0 ! ! A16 A(3,9,10) 90.1792 -DE/DX = 0.0 ! ! A17 A(3,9,11) 90.8649 -DE/DX = 0.0 ! ! A18 A(3,9,12) 109.9407 -DE/DX = 0.0 ! ! A19 A(7,9,10) 79.053 -DE/DX = 0.0 ! ! A20 A(7,9,11) 76.1683 -DE/DX = 0.0 ! ! A21 A(7,9,12) 134.5268 -DE/DX = 0.0 ! ! A22 A(7,9,16) 43.7499 -DE/DX = 0.0 ! ! A23 A(10,9,11) 115.2777 -DE/DX = 0.0 ! ! A24 A(10,9,12) 119.9894 -DE/DX = 0.0 ! ! A25 A(10,9,16) 73.7453 -DE/DX = 0.0 ! ! A26 A(11,9,12) 120.0082 -DE/DX = 0.0 ! ! A27 A(11,9,16) 117.8684 -DE/DX = 0.0 ! ! A28 A(12,9,16) 98.6441 -DE/DX = 0.0 ! ! A29 A(2,12,9) 109.9431 -DE/DX = 0.0 ! ! A30 A(2,12,13) 90.1726 -DE/DX = 0.0 ! ! A31 A(2,12,14) 90.8659 -DE/DX = 0.0 ! ! A32 A(9,12,13) 119.9904 -DE/DX = 0.0 ! ! A33 A(9,12,14) 120.0081 -DE/DX = 0.0 ! ! A34 A(9,12,15) 98.6411 -DE/DX = 0.0 ! ! A35 A(13,12,14) 115.278 -DE/DX = 0.0 ! ! A36 A(13,12,15) 73.7428 -DE/DX = 0.0 ! ! A37 A(14,12,15) 117.8713 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.0883 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7564 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -34.6279 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6424 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -109.9743 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 155.6414 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.8536 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.8568 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0022 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -51.8384 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -174.0358 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 70.6801 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.291 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5117 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.7725 -DE/DX = 0.0 ! ! D17 D(7,3,4,1) -169.088 -DE/DX = 0.0 ! ! D18 D(7,3,4,6) 0.6419 -DE/DX = 0.0 ! ! D19 D(9,3,4,1) -59.7584 -DE/DX = 0.0 ! ! D20 D(9,3,4,6) 109.9715 -DE/DX = 0.0 ! ! D21 D(16,3,4,1) 34.6358 -DE/DX = 0.0 ! ! D22 D(16,3,4,6) -155.6343 -DE/DX = 0.0 ! ! D23 D(4,3,9,10) 174.026 -DE/DX = 0.0 ! ! D24 D(4,3,9,11) -70.6901 -DE/DX = 0.0 ! ! D25 D(4,3,9,12) 51.8274 -DE/DX = 0.0 ! ! D26 D(3,9,12,2) 0.0068 -DE/DX = 0.0 ! ! D27 D(3,9,12,13) 102.3113 -DE/DX = 0.0 ! ! D28 D(3,9,12,14) -103.1798 -DE/DX = 0.0 ! ! D29 D(3,9,12,15) 26.1526 -DE/DX = 0.0 ! ! D30 D(7,9,12,2) 2.7723 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 105.0769 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -100.4143 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) 28.9181 -DE/DX = 0.0 ! ! D34 D(10,9,12,2) -102.304 -DE/DX = 0.0 ! ! D35 D(10,9,12,13) 0.0006 -DE/DX = 0.0 ! ! D36 D(10,9,12,14) 154.5094 -DE/DX = 0.0 ! ! D37 D(10,9,12,15) -76.1582 -DE/DX = 0.0 ! ! D38 D(11,9,12,2) 103.1905 -DE/DX = 0.0 ! ! D39 D(11,9,12,13) -154.5049 -DE/DX = 0.0 ! ! D40 D(11,9,12,14) 0.0039 -DE/DX = 0.0 ! ! D41 D(11,9,12,15) 129.3363 -DE/DX = 0.0 ! ! D42 D(16,9,12,2) -26.1406 -DE/DX = 0.0 ! ! D43 D(16,9,12,13) 76.1639 -DE/DX = 0.0 ! ! D44 D(16,9,12,14) -129.3273 -DE/DX = 0.0 ! ! D45 D(16,9,12,15) 0.0051 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083715 0.094935 0.174049 2 6 0 -0.054857 0.009645 1.546340 3 6 0 2.494813 -0.067849 0.324111 4 6 0 1.343397 0.056659 -0.429790 5 1 0 -0.786531 0.363919 -0.445911 6 1 0 1.417733 0.296974 -1.502522 7 1 0 3.477272 0.083070 -0.144428 8 1 0 -1.026482 0.219923 2.014583 9 6 0 2.316868 1.676077 1.514908 10 1 0 3.197732 1.371098 2.099307 11 1 0 2.528795 2.312729 0.643739 12 6 0 1.070221 1.714032 2.112404 13 1 0 0.959620 1.439251 3.171983 14 1 0 0.290647 2.380820 1.716398 15 1 0 0.623171 -0.611784 2.151128 16 1 0 2.511461 -0.669305 1.245869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381904 0.000000 3 C 2.421241 2.828544 0.000000 4 C 1.397457 2.421242 1.381893 0.000000 5 H 1.101831 2.151725 3.398025 2.152037 0.000000 6 H 2.152049 3.398034 2.151694 1.101831 2.445340 7 H 3.408488 3.916633 1.098877 2.153032 4.283664 8 H 2.153073 1.098874 3.916634 3.408510 2.476357 9 C 3.047111 2.898804 2.119184 2.711459 3.898417 10 H 3.877152 3.569126 2.390812 3.400388 4.833932 11 H 3.334311 3.576890 2.402179 2.765408 3.997072 12 C 2.711437 2.119237 2.898716 3.047009 3.437341 13 H 3.400295 2.390744 3.569109 3.877063 4.158671 14 H 2.765308 2.402241 3.576700 3.334085 3.147027 15 H 2.167788 1.100756 2.671497 2.761644 3.111891 16 H 2.761668 2.671562 1.100756 2.167771 3.847912 6 7 8 9 10 6 H 0.000000 7 H 2.476262 0.000000 8 H 4.283708 4.996384 0.000000 9 C 3.437332 2.576355 3.680767 0.000000 10 H 4.158763 2.602212 4.379082 1.100207 0.000000 11 H 3.147088 2.547978 4.347303 1.099624 1.858178 12 C 3.898270 3.680655 2.576449 1.382958 2.155012 13 H 4.833804 4.379084 2.602102 2.155019 2.482825 14 H 3.996771 4.347056 2.548179 2.154723 3.101177 15 H 3.847899 3.728041 1.852494 2.916796 3.250057 16 H 3.111846 1.852507 3.728094 2.368769 2.315722 11 12 13 14 15 11 H 0.000000 12 C 2.154729 0.000000 13 H 3.101176 1.100202 0.000000 14 H 2.482850 1.099619 1.858173 0.000000 15 H 3.802158 2.368708 2.315619 3.042243 0.000000 16 H 3.042266 2.916908 3.250252 3.802193 2.094861 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 1.255425 -0.698340 -0.286581 2 6 0 0.384134 -1.414168 0.512231 3 6 0 0.383204 1.414377 0.512210 4 6 0 1.254952 0.699117 -0.286593 5 1 0 1.843640 -1.222080 -1.057121 6 1 0 1.842776 1.223261 -1.057156 7 1 0 0.271335 2.498257 0.370019 8 1 0 0.272956 -2.498126 0.370114 9 6 0 -1.456275 0.691038 -0.252014 10 1 0 -2.001228 1.240715 0.529868 11 1 0 -1.301393 1.241109 -1.191485 12 6 0 -1.455785 -0.691920 -0.252114 13 1 0 -2.000346 -1.242110 0.529671 14 1 0 -1.300449 -1.241740 -1.191651 15 1 0 0.089667 -1.047385 1.507431 16 1 0 0.089109 1.047476 1.507477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764703 3.8581627 2.4540050 ********************************************************************** 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 -- -1.36483 -1.17075 -1.10546 -0.89142 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53127 -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 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165086 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169131 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169120 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 0.878544 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878546 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 0.897623 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897618 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212143 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895390 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892006 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212146 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895388 0.000000 0.000000 0.000000 14 H 0.000000 0.892006 0.000000 0.000000 15 H 0.000000 0.000000 0.890074 0.000000 16 H 0.000000 0.000000 0.000000 0.890074 Mulliken atomic charges: 1 1 C -0.165086 2 C -0.169131 3 C -0.169120 4 C -0.165105 5 H 0.121456 6 H 0.121454 7 H 0.102377 8 H 0.102382 9 C -0.212143 10 H 0.104610 11 H 0.107994 12 C -0.212146 13 H 0.104612 14 H 0.107994 15 H 0.109926 16 H 0.109926 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043630 2 C 0.043177 3 C 0.043182 4 C -0.043651 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000461 10 H 0.000000 11 H 0.000000 12 C 0.000460 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,1,B4,4,A3,3,D2,0 H,4,B5,1,A4,2,D3,0 H,3,B6,1,A5,4,D4,0 H,2,B7,1,A6,4,D5,0 C,3,B8,1,A7,4,D6,0 H,9,B9,3,A8,1,D7,0 H,9,B10,3,A9,1,D8,0 C,2,B11,1,A10,4,D9,0 H,12,B12,2,A11,1,D10,0 H,12,B13,2,A12,1,D11,0 H,2,B14,1,A13,4,D12,0 H,3,B15,1,A14,4,D13,0 Variables: B1=1.38190391 B2=2.42124119 B3=1.39745677 B4=1.10183085 B5=1.10183067 B6=1.0988769 B7=1.09887368 B8=2.11918364 B9=1.10020732 B10=1.0996244 B11=2.1192368 B12=1.10020227 B13=1.0996191 B14=1.10075616 B15=1.10075579 A1=91.95762659 A2=121.18427691 A3=118.39261652 A4=118.39371635 A5=148.72132082 A6=120.00012617 A7=84.02368139 A8=90.17924789 A9=90.86491855 A10=99.34485717 A11=90.17257379 A12=90.86592553 A13=121.24403914 A14=95.95203293 D1=-0.0005188 D2=169.85684541 D3=-169.85359622 D4=18.40685495 D5=169.08830348 D6=121.00829976 D7=148.62827467 D8=-96.08786155 D9=59.75644195 D10=-174.03575776 D11=70.68010174 D12=-34.62788305 D13=-150.75375061 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|26-Feb-2009|0||# opt=(calcfc,ts ,noeigen) freq ram1 geom=connectivity||HF/3-21G TS(Berny) fconce AM1|| 0,1|C,0.0837151733,0.0949353518,0.1740489674|C,-0.0548570009,0.0096447 929,1.5463396398|C,2.4948127515,-0.0678488594,0.3241112567|C,1.3433971 607,0.0566591744,-0.4297901251|H,-0.7865310892,0.3639188371,-0.4459111 467|H,1.41773326,0.2969742571,-1.5025219808|H,3.4772715019,0.083069835 8,-0.1444277497|H,-1.0264815653,0.2199230241,2.0145833205|C,2.31686801 53,1.6760772366,1.5149079436|H,3.1977316691,1.3710976537,2.0993074865| H,2.528795497,2.3127285809,0.6437388225|C,1.0702207594,1.7140319417,2. 1124041904|H,0.9596203357,1.4392508219,3.171983309|H,0.2906470346,2.38 08195579,1.7163975703|H,0.6231705781,-0.6117844791,2.1511275199|H,2.51 14612073,-0.6693049671,1.2458686439||Version=IA32W-G03RevE.01|State=1- A|HF=0.1116289|RMSD=0.000e+000|RMSF=6.738e-006|Thermal=0.|Dipole=0.089 0088,0.090884,0.1799327|PG=C01 [X(C6H10)]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 4 minutes 48.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 26 19:21:20 2009. 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; ----------------------------- HF/3-21G TS(Berny) fconce AM1 ----------------------------- Redundant internal coordinates taken from checkpoint file: hemal_dielsalder_tsberny_fconce_am1.chk Charge = 0 Multiplicity = 1 C,0,0.0837151733,0.0949353518,0.1740489674 C,0,-0.0548570009,0.0096447929,1.5463396398 C,0,2.4948127515,-0.0678488594,0.3241112567 C,0,1.3433971607,0.0566591744,-0.4297901251 H,0,-0.7865310892,0.3639188371,-0.4459111467 H,0,1.41773326,0.2969742571,-1.5025219808 H,0,3.4772715019,0.0830698358,-0.1444277497 H,0,-1.0264815653,0.2199230241,2.0145833205 C,0,2.3168680153,1.6760772366,1.5149079436 H,0,3.1977316691,1.3710976537,2.0993074865 H,0,2.528795497,2.3127285809,0.6437388225 C,0,1.0702207594,1.7140319417,2.1124041904 H,0,0.9596203357,1.4392508219,3.171983309 H,0,0.2906470346,2.3808195579,1.7163975703 H,0,0.6231705781,-0.6117844791,2.1511275199 H,0,2.5114612073,-0.6693049671,1.2458686439 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(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.1192 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1192 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(7,9) 2.5764 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.383 calculate D2E/DX2 analytically ! ! R16 R(9,16) 2.3688 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! R19 R(12,15) 2.3687 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1843 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6445 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3926 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.0001 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 99.3449 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 121.244 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 101.6361 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 114.743 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.997 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 99.3489 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 121.2434 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 114.744 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 121.185 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 118.3937 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 119.6425 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 90.1792 calculate D2E/DX2 analytically ! ! A17 A(3,9,11) 90.8649 calculate D2E/DX2 analytically ! ! A18 A(3,9,12) 109.9407 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 79.053 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 76.1683 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 134.5268 calculate D2E/DX2 analytically ! ! A22 A(7,9,16) 43.7499 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 115.2777 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 119.9894 calculate D2E/DX2 analytically ! ! A25 A(10,9,16) 73.7453 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 120.0082 calculate D2E/DX2 analytically ! ! A27 A(11,9,16) 117.8684 calculate D2E/DX2 analytically ! ! A28 A(12,9,16) 98.6441 calculate D2E/DX2 analytically ! ! A29 A(2,12,9) 109.9431 calculate D2E/DX2 analytically ! ! A30 A(2,12,13) 90.1726 calculate D2E/DX2 analytically ! ! A31 A(2,12,14) 90.8659 calculate D2E/DX2 analytically ! ! A32 A(9,12,13) 119.9904 calculate D2E/DX2 analytically ! ! A33 A(9,12,14) 120.0081 calculate D2E/DX2 analytically ! ! A34 A(9,12,15) 98.6411 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 115.278 calculate D2E/DX2 analytically ! ! A36 A(13,12,15) 73.7428 calculate D2E/DX2 analytically ! ! A37 A(14,12,15) 117.8713 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 169.0883 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 59.7564 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -34.6279 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.6424 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -109.9743 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 155.6414 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.8536 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.8568 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0022 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -51.8384 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -174.0358 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 70.6801 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) -175.291 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 62.5117 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -52.7725 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,1) -169.088 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,6) 0.6419 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,1) -59.7584 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,6) 109.9715 calculate D2E/DX2 analytically ! ! D21 D(16,3,4,1) 34.6358 calculate D2E/DX2 analytically ! ! D22 D(16,3,4,6) -155.6343 calculate D2E/DX2 analytically ! ! D23 D(4,3,9,10) 174.026 calculate D2E/DX2 analytically ! ! D24 D(4,3,9,11) -70.6901 calculate D2E/DX2 analytically ! ! D25 D(4,3,9,12) 51.8274 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,2) 0.0068 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,13) 102.3113 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,14) -103.1798 calculate D2E/DX2 analytically ! ! D29 D(3,9,12,15) 26.1526 calculate D2E/DX2 analytically ! ! D30 D(7,9,12,2) 2.7723 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 105.0769 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -100.4143 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) 28.9181 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,2) -102.304 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) 0.0006 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) 154.5094 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,15) -76.1582 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,2) 103.1905 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,13) -154.5049 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,14) 0.0039 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,15) 129.3363 calculate D2E/DX2 analytically ! ! D42 D(16,9,12,2) -26.1406 calculate D2E/DX2 analytically ! ! D43 D(16,9,12,13) 76.1639 calculate D2E/DX2 analytically ! ! D44 D(16,9,12,14) -129.3273 calculate D2E/DX2 analytically ! ! D45 D(16,9,12,15) 0.0051 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 0.083715 0.094935 0.174049 2 6 0 -0.054857 0.009645 1.546340 3 6 0 2.494813 -0.067849 0.324111 4 6 0 1.343397 0.056659 -0.429790 5 1 0 -0.786531 0.363919 -0.445911 6 1 0 1.417733 0.296974 -1.502522 7 1 0 3.477272 0.083070 -0.144428 8 1 0 -1.026482 0.219923 2.014583 9 6 0 2.316868 1.676077 1.514908 10 1 0 3.197732 1.371098 2.099307 11 1 0 2.528795 2.312729 0.643739 12 6 0 1.070221 1.714032 2.112404 13 1 0 0.959620 1.439251 3.171983 14 1 0 0.290647 2.380820 1.716398 15 1 0 0.623171 -0.611784 2.151128 16 1 0 2.511461 -0.669305 1.245869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381904 0.000000 3 C 2.421241 2.828544 0.000000 4 C 1.397457 2.421242 1.381893 0.000000 5 H 1.101831 2.151725 3.398025 2.152037 0.000000 6 H 2.152049 3.398034 2.151694 1.101831 2.445340 7 H 3.408488 3.916633 1.098877 2.153032 4.283664 8 H 2.153073 1.098874 3.916634 3.408510 2.476357 9 C 3.047111 2.898804 2.119184 2.711459 3.898417 10 H 3.877152 3.569126 2.390812 3.400388 4.833932 11 H 3.334311 3.576890 2.402179 2.765408 3.997072 12 C 2.711437 2.119237 2.898716 3.047009 3.437341 13 H 3.400295 2.390744 3.569109 3.877063 4.158671 14 H 2.765308 2.402241 3.576700 3.334085 3.147027 15 H 2.167788 1.100756 2.671497 2.761644 3.111891 16 H 2.761668 2.671562 1.100756 2.167771 3.847912 6 7 8 9 10 6 H 0.000000 7 H 2.476262 0.000000 8 H 4.283708 4.996384 0.000000 9 C 3.437332 2.576355 3.680767 0.000000 10 H 4.158763 2.602212 4.379082 1.100207 0.000000 11 H 3.147088 2.547978 4.347303 1.099624 1.858178 12 C 3.898270 3.680655 2.576449 1.382958 2.155012 13 H 4.833804 4.379084 2.602102 2.155019 2.482825 14 H 3.996771 4.347056 2.548179 2.154723 3.101177 15 H 3.847899 3.728041 1.852494 2.916796 3.250057 16 H 3.111846 1.852507 3.728094 2.368769 2.315722 11 12 13 14 15 11 H 0.000000 12 C 2.154729 0.000000 13 H 3.101176 1.100202 0.000000 14 H 2.482850 1.099619 1.858173 0.000000 15 H 3.802158 2.368708 2.315619 3.042243 0.000000 16 H 3.042266 2.916908 3.250252 3.802193 2.094861 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 1.255425 -0.698340 -0.286581 2 6 0 0.384134 -1.414168 0.512231 3 6 0 0.383204 1.414377 0.512210 4 6 0 1.254952 0.699117 -0.286593 5 1 0 1.843640 -1.222080 -1.057121 6 1 0 1.842776 1.223261 -1.057156 7 1 0 0.271335 2.498257 0.370019 8 1 0 0.272956 -2.498126 0.370114 9 6 0 -1.456275 0.691038 -0.252014 10 1 0 -2.001228 1.240715 0.529868 11 1 0 -1.301393 1.241109 -1.191485 12 6 0 -1.455785 -0.691920 -0.252114 13 1 0 -2.000346 -1.242110 0.529671 14 1 0 -1.300449 -1.241740 -1.191651 15 1 0 0.089667 -1.047385 1.507431 16 1 0 0.089109 1.047476 1.507477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764703 3.8581627 2.4540050 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 125.0016405502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: hemal_dielsalder_tsberny_fconce_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= 8.788143 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427500 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070865 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025939 Diff=-0.449D-01 RMSDP= 0.247D-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=-0.962D-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= 3.037520 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=-0.489D-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= 0.873D-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= 0.684D-06 DiagD=F ESCF= 3.037518 Diff=-0.441D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.446D-06 DiagD=F ESCF= 3.037519 Diff= 0.249D-06 RMSDP= 0.994D-06. It= 18 PL= 0.419D-06 DiagD=F ESCF= 3.037519 Diff= 0.151D-07 RMSDP= 0.684D-06. It= 19 PL= 0.210D-06 DiagD=F ESCF= 3.037519 Diff=-0.235D-07 RMSDP= 0.518D-06. It= 20 PL= 0.151D-06 DiagD=F ESCF= 3.037519 Diff=-0.132D-08 RMSDP= 0.392D-06. 3-point extrapolation. It= 21 PL= 0.113D-06 DiagD=F ESCF= 3.037519 Diff=-0.764D-09 RMSDP= 0.112D-05. It= 22 PL= 0.491D-06 DiagD=F ESCF= 3.037519 Diff=-0.266D-09 RMSDP= 0.444D-06. It= 23 PL= 0.133D-06 DiagD=F ESCF= 3.037519 Diff= 0.548D-09 RMSDP= 0.336D-06. It= 24 PL= 0.990D-07 DiagD=F ESCF= 3.037519 Diff=-0.555D-09 RMSDP= 0.925D-06. It= 25 PL= 0.376D-07 DiagD=F ESCF= 3.037519 Diff=-0.249D-08 RMSDP= 0.315D-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= 4 J= 2 Difference= 9.7105423317D-05 Max difference between analytic and numerical forces: I= 26 Difference= 9.1389433111D-05 Energy= 0.111628935657 NIter= 26. Dipole moment= -0.214671 -0.000077 0.049747 ********************************************************************** 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 -- -1.36483 -1.17075 -1.10546 -0.89142 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53127 -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 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165086 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169131 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169120 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 0.878544 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878546 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 0.897623 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897618 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212143 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895390 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892006 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212146 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895388 0.000000 0.000000 0.000000 14 H 0.000000 0.892006 0.000000 0.000000 15 H 0.000000 0.000000 0.890074 0.000000 16 H 0.000000 0.000000 0.000000 0.890074 Mulliken atomic charges: 1 1 C -0.165086 2 C -0.169131 3 C -0.169120 4 C -0.165105 5 H 0.121456 6 H 0.121454 7 H 0.102377 8 H 0.102382 9 C -0.212143 10 H 0.104610 11 H 0.107994 12 C -0.212146 13 H 0.104612 14 H 0.107994 15 H 0.109926 16 H 0.109926 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043630 2 C 0.043177 3 C 0.043182 4 C -0.043651 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000461 10 H 0.000000 11 H 0.000000 12 C 0.000460 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 -0.168872 2 C -0.032841 3 C -0.032786 4 C -0.168934 5 H 0.101550 6 H 0.101537 7 H 0.067290 8 H 0.067306 9 C -0.129076 10 H 0.064609 11 H 0.052440 12 C -0.129059 13 H 0.064620 14 H 0.052436 15 H 0.044927 16 H 0.044911 Sum of APT charges= 0.00006 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067322 2 C 0.079392 3 C 0.079415 4 C -0.067397 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012027 10 H 0.000000 11 H 0.000000 12 C -0.012004 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00006 Full mass-weighted force constant matrix: Low frequencies --- -955.7794 -5.8085 -5.3496 -0.4937 0.0333 0.2516 Low frequencies --- 2.8494 146.9209 246.7058 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3299679 1.4111091 1.2381903 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 -- -955.7794 146.9208 246.7058 Red. masses -- 6.2276 1.9521 4.8567 Frc consts -- 3.3519 0.0248 0.1742 IR Inten -- 5.6213 0.2704 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 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 7 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 8 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 9 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 10 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 11 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.20 0.27 0.02 12 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 13 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 14 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.19 0.27 -0.02 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 -- 272.2736 389.5953 422.0315 Red. masses -- 2.8215 2.8253 2.0637 Frc consts -- 0.1232 0.2527 0.2166 IR Inten -- 0.4629 0.0434 2.4983 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 0.00 0.35 6 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 7 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 8 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 9 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 10 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 11 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 13 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 14 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 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 -- 505.9671 629.6154 685.3128 Red. masses -- 3.5559 2.0823 1.0991 Frc consts -- 0.5363 0.4863 0.3041 IR Inten -- 0.8547 0.5525 1.2972 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 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 8 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 9 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 11 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 12 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 14 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 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 -- 729.3403 816.8234 876.0575 Red. masses -- 1.1441 1.2530 1.0229 Frc consts -- 0.3586 0.4926 0.4625 IR Inten -- 20.3189 0.3715 0.3634 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 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 7 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 8 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 9 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 10 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 11 1 0.01 -0.01 -0.02 0.04 0.02 0.04 0.09 0.42 0.26 12 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 13 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 14 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 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 -- 916.1697 923.0064 938.3174 Red. masses -- 1.2153 1.1519 1.0718 Frc consts -- 0.6010 0.5782 0.5560 IR Inten -- 2.2613 29.2448 0.9510 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 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 6 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 7 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 8 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 9 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 10 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 11 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 12 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 13 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 14 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 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 -- 984.0319 992.5334 1046.2968 Red. masses -- 1.4586 1.2840 1.0831 Frc consts -- 0.8321 0.7453 0.6986 IR Inten -- 4.6546 2.4596 1.3726 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 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 7 1 0.15 0.02 0.06 -0.27 0.11 0.42 -0.27 -0.06 -0.16 8 1 -0.15 0.02 -0.06 -0.27 -0.11 0.42 0.27 -0.06 0.16 9 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 10 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.05 0.32 0.07 0.17 11 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 12 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 13 1 0.01 -0.02 0.00 -0.12 0.03 -0.05 -0.32 0.06 -0.17 14 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.27 0.12 -0.11 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 -- 1088.5201 1100.5743 1101.0704 Red. masses -- 1.5748 1.2070 1.3597 Frc consts -- 1.0994 0.8614 0.9712 IR Inten -- 0.1025 35.2271 0.0517 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 0.02 0.04 0.05 0.06 0.02 4 6 0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 5 1 -0.01 0.21 -0.02 0.01 -0.04 0.01 0.00 -0.14 0.04 6 1 0.01 0.21 0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 7 1 0.21 -0.11 -0.36 -0.26 -0.04 -0.12 -0.39 0.00 0.01 8 1 -0.21 -0.11 0.36 -0.27 0.04 -0.12 0.38 0.00 -0.02 9 6 0.04 0.01 0.01 0.04 0.00 0.02 0.08 0.01 0.02 10 1 -0.12 -0.04 -0.06 -0.31 -0.09 -0.15 -0.28 -0.10 -0.13 11 1 -0.20 -0.01 -0.04 -0.35 -0.11 -0.11 -0.31 -0.04 -0.08 12 6 -0.04 0.01 -0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 13 1 0.12 -0.04 0.06 -0.31 0.09 -0.16 0.27 -0.10 0.13 14 1 0.20 -0.01 0.04 -0.36 0.11 -0.11 0.30 -0.04 0.07 15 1 0.37 0.22 -0.02 -0.34 0.05 -0.11 0.24 -0.18 0.14 16 1 -0.37 0.22 0.02 -0.33 -0.05 -0.10 -0.25 -0.19 -0.15 22 23 24 A A A Frequencies -- 1170.4257 1208.2035 1267.8608 Red. masses -- 1.4782 1.1965 1.1693 Frc consts -- 1.1931 1.0291 1.1074 IR Inten -- 0.0806 0.2400 0.4082 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 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 7 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 8 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 9 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 11 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 14 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 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 -- 1353.5723 1370.7578 1393.0580 Red. masses -- 1.1954 1.2500 1.1028 Frc consts -- 1.2904 1.3838 1.2609 IR Inten -- 0.0218 0.4069 0.7613 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 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.12 -0.03 7 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.21 -0.02 -0.40 8 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.21 -0.03 0.40 9 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 10 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.18 0.13 11 1 -0.07 0.39 0.17 -0.11 0.26 0.12 0.07 -0.17 -0.10 12 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 13 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.18 -0.13 14 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.17 0.10 15 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.39 0.10 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 -- 1395.4464 1484.0863 1540.6109 Red. masses -- 1.1155 1.8379 3.8001 Frc consts -- 1.2799 2.3850 5.3141 IR Inten -- 0.2638 0.9759 3.6638 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 -0.03 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 0.06 6 1 -0.02 0.07 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 7 1 -0.11 0.01 0.19 0.20 0.03 -0.43 -0.22 0.00 0.09 8 1 0.11 0.01 -0.19 0.20 -0.03 -0.43 -0.21 0.00 0.09 9 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 10 1 -0.03 -0.35 0.26 0.05 -0.04 0.10 0.08 -0.11 0.33 11 1 0.16 -0.37 -0.21 0.08 -0.04 -0.04 0.28 -0.12 -0.18 12 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 13 1 0.03 -0.35 -0.26 0.05 0.04 0.10 0.08 0.11 0.33 14 1 -0.16 -0.37 0.21 0.08 0.04 -0.04 0.28 0.12 -0.18 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 -- 1689.5588 1720.4795 3144.4560 Red. masses -- 6.6529 8.8715 1.0978 Frc consts -- 11.1894 15.4719 6.3956 IR Inten -- 3.8792 0.0629 0.0027 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 0.19 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 -0.05 0.36 -0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 7 1 0.04 0.16 -0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 8 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 9 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 10 1 0.05 0.02 0.02 0.13 0.03 -0.14 -0.25 0.26 0.35 11 1 0.01 0.01 0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 12 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 13 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 0.25 0.26 -0.34 14 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 15 1 0.06 -0.21 -0.09 -0.12 0.17 -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 -- 3149.1397 3150.5598 3173.9899 Red. masses -- 1.0937 1.0912 1.1085 Frc consts -- 6.3903 6.3816 6.5793 IR Inten -- 3.0484 0.8344 7.6559 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 -0.24 -0.04 0.03 0.05 6 1 -0.14 -0.13 0.18 -0.19 -0.17 0.24 -0.03 -0.03 0.04 7 1 -0.04 0.30 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 8 1 -0.04 -0.30 -0.02 0.04 0.27 0.02 -0.01 -0.05 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 10 1 -0.02 0.03 0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 11 1 0.00 -0.02 0.02 0.02 0.07 -0.12 0.05 0.22 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 13 1 -0.02 -0.03 0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 14 1 0.00 0.02 0.02 -0.02 0.07 0.12 0.05 -0.22 -0.33 15 1 0.16 -0.18 -0.52 -0.14 0.16 0.45 0.00 0.00 -0.01 16 1 0.16 0.18 -0.52 0.14 0.16 -0.46 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.4011 3183.2153 3187.1004 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4429 6.4829 6.2886 IR Inten -- 12.2558 42.1798 18.3061 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 -0.06 6 1 0.33 0.29 -0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 7 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 8 1 0.03 0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 10 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 11 1 0.00 0.01 -0.02 -0.01 -0.02 0.04 0.09 0.28 -0.49 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 13 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.28 14 1 0.00 0.01 0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 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 -- 3195.9343 3197.9961 3198.5416 Red. masses -- 1.0515 1.0550 1.0507 Frc consts -- 6.3281 6.3569 6.3334 IR Inten -- 1.3828 4.4186 41.5571 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 0.02 -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 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 7 1 -0.05 0.44 -0.06 -0.07 0.61 -0.09 0.04 -0.38 0.06 8 1 0.05 0.44 0.06 -0.06 -0.60 -0.09 -0.04 -0.40 -0.06 9 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 10 1 0.15 -0.15 -0.22 -0.04 0.04 0.06 0.18 -0.17 -0.26 11 1 -0.06 -0.17 0.31 0.01 0.03 -0.06 -0.06 -0.19 0.33 12 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 13 1 -0.15 -0.15 0.23 -0.04 -0.04 0.05 -0.18 -0.17 0.26 14 1 0.06 -0.17 -0.31 0.01 -0.02 -0.05 0.06 -0.19 -0.33 15 1 0.07 -0.10 -0.24 -0.08 0.12 0.29 -0.07 0.09 0.23 16 1 -0.07 -0.10 0.24 -0.08 -0.13 0.29 0.06 0.09 -0.22 ------------------- - 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 412.37369 467.77219 735.42688 X 0.99964 -0.00014 -0.02693 Y 0.00014 1.00000 -0.00001 Z 0.02693 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): 4.37647 3.85816 2.45400 1 imaginary frequencies ignored. Zero-point vibrational energy 371802.7 (Joules/Mol) 88.86298 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.39 354.95 391.74 560.54 607.21 (Kelvin) 727.97 905.88 986.01 1049.36 1175.23 1260.45 1318.16 1328.00 1350.03 1415.80 1428.03 1505.39 1566.14 1583.48 1584.19 1683.98 1738.33 1824.17 1947.49 1972.21 2004.30 2007.73 2135.27 2216.59 2430.90 2475.38 4524.17 4530.90 4532.95 4566.66 4567.25 4579.93 4585.52 4598.23 4601.20 4601.98 Zero-point correction= 0.141612 (Hartree/Particle) Thermal correction to Energy= 0.147790 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= 0.259419 Sum of electronic and thermal Enthalpies= 0.260363 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 76.577 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.962 17.927 10.995 Vibration 1 0.617 1.906 2.712 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 0.210172D-51 -51.677425 -118.991668 Total V=0 0.288082D+14 13.459516 30.991681 Vib (Bot) 0.533334D-64 -64.273001 -147.994053 Vib (Bot) 1 0.138134D+01 0.140300 0.323054 Vib (Bot) 2 0.792339D+00 -0.101089 -0.232766 Vib (Bot) 3 0.708981D+00 -0.149366 -0.343927 Vib (Bot) 4 0.460948D+00 -0.336348 -0.774470 Vib (Bot) 5 0.415411D+00 -0.381522 -0.878487 Vib (Bot) 6 0.323105D+00 -0.490656 -1.129777 Vib (V=0) 0.731038D+01 0.863940 1.989295 Vib (V=0) 1 0.196905D+01 0.294256 0.677550 Vib (V=0) 2 0.143691D+01 0.157430 0.362495 Vib (V=0) 3 0.136756D+01 0.135945 0.313025 Vib (V=0) 4 0.118005D+01 0.071902 0.165560 Vib (V=0) 5 0.115005D+01 0.060717 0.139806 Vib (V=0) 6 0.109531D+01 0.039538 0.091040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134828D+06 5.129779 11.811752 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007223 -0.000001886 0.000020736 2 6 0.000016196 0.000010912 -0.000022553 3 6 -0.000008906 0.000007111 0.000002196 4 6 -0.000001809 0.000001498 0.000010823 5 1 -0.000000589 -0.000001168 0.000002282 6 1 -0.000001703 -0.000000977 -0.000000385 7 1 -0.000000816 -0.000001457 0.000001897 8 1 0.000000898 0.000000137 -0.000003646 9 6 -0.000012753 -0.000009519 -0.000001049 10 1 -0.000001158 0.000001776 -0.000000017 11 1 -0.000001301 -0.000000179 0.000001844 12 6 0.000006689 -0.000007717 -0.000007841 13 1 0.000002341 0.000003467 0.000003122 14 1 -0.000000221 0.000001203 -0.000000512 15 1 -0.000003422 -0.000004099 -0.000004773 16 1 -0.000000669 0.000000899 -0.000002122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022553 RMS 0.000006740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029271 RMS 0.000004274 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 --- -0.08257 0.00132 0.00807 0.01105 0.01327 Eigenvalues --- 0.01447 0.01582 0.01851 0.02070 0.02178 Eigenvalues --- 0.02321 0.02412 0.02791 0.03100 0.04069 Eigenvalues --- 0.04303 0.04778 0.05749 0.06365 0.06445 Eigenvalues --- 0.06877 0.07308 0.09066 0.09483 0.11509 Eigenvalues --- 0.11617 0.12308 0.15082 0.27962 0.29080 Eigenvalues --- 0.31209 0.34649 0.34670 0.35363 0.36052 Eigenvalues --- 0.36424 0.36585 0.37409 0.46698 0.59428 Eigenvalues --- 0.59761 0.716191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.13136 0.13250 0.00199 -0.00141 0.58547 R6 R7 R8 R9 R10 1 -0.01218 -0.12938 -0.02029 0.46257 -0.00734 R11 R12 R13 R14 R15 1 0.00115 0.18396 -0.00440 -0.00259 -0.14578 R16 R17 R18 R19 A1 1 0.06950 -0.00582 -0.00418 0.08851 0.02579 A2 A3 A4 A5 A6 1 0.01550 -0.03956 0.03006 0.00801 0.05776 A7 A8 A9 A10 A11 1 -0.00869 0.00010 0.05799 0.03946 0.04778 A12 A13 A14 A15 A16 1 -0.00099 0.01902 -0.03749 0.01997 -0.04922 A17 A18 A19 A20 A21 1 -0.04937 -0.02406 -0.05060 -0.03931 -0.03309 A22 A23 A24 A25 A26 1 -0.03004 -0.01698 0.04498 -0.04906 0.02189 A27 A28 A29 A30 A31 1 -0.06559 0.00406 -0.00624 -0.06304 -0.05654 A32 A33 A34 A35 A36 1 0.04981 0.02512 0.02375 -0.02491 -0.06004 A37 D1 D2 D3 D4 1 -0.07759 -0.03135 -0.03748 0.21648 -0.03860 D5 D6 D7 D8 D9 1 -0.04474 0.20923 0.00871 -0.00285 0.02127 D10 D11 D12 D13 D14 1 0.00972 0.03551 0.00987 0.03653 0.00328 D15 D16 D17 D18 D19 1 -0.02236 0.00429 0.10017 0.10615 -0.01439 D20 D21 D22 D23 D24 1 -0.00842 -0.19495 -0.18898 -0.00792 -0.02632 D25 D26 D27 D28 D29 1 -0.03011 0.00325 -0.05542 0.06605 -0.00002 D30 D31 D32 D33 D34 1 -0.00017 -0.05884 0.06263 -0.00345 0.05888 D35 D36 D37 D38 D39 1 0.00021 0.12168 0.05561 -0.06423 -0.12290 D40 D41 D42 D43 D44 1 -0.00143 -0.06750 0.00514 -0.05353 0.06794 D45 1 0.00186 Angle between quadratic step and forces= 79.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006378 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 2.61142 -0.00003 0.00000 -0.00005 -0.00005 2.61137 R2 2.64081 -0.00001 0.00000 0.00000 0.00000 2.64081 R3 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R4 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R5 4.00478 -0.00001 0.00000 -0.00001 -0.00001 4.00476 R6 2.08013 0.00000 0.00000 -0.00001 -0.00001 2.08012 R7 2.61140 -0.00001 0.00000 -0.00003 -0.00003 2.61137 R8 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 R9 4.00468 -0.00001 0.00000 0.00009 0.00009 4.00476 R10 2.08013 0.00000 0.00000 -0.00001 -0.00001 2.08012 R11 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R12 4.86860 0.00000 0.00000 0.00011 0.00011 4.86871 R13 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 R14 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R15 2.61341 -0.00002 0.00000 -0.00004 -0.00004 2.61337 R16 4.47632 0.00000 0.00000 0.00000 0.00000 4.47633 R17 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 R18 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R19 4.47621 0.00000 0.00000 0.00012 0.00012 4.47633 A1 2.11506 0.00000 0.00000 -0.00001 -0.00001 2.11506 A2 2.08819 0.00000 0.00000 0.00000 0.00000 2.08819 A3 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A4 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09437 A5 1.73389 0.00000 0.00000 0.00002 0.00002 1.73392 A6 2.11611 0.00000 0.00000 0.00000 0.00000 2.11610 A7 1.77388 0.00000 0.00000 -0.00003 -0.00003 1.77385 A8 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A9 2.09434 0.00000 0.00000 0.00003 0.00003 2.09437 A10 1.73397 0.00000 0.00000 -0.00005 -0.00005 1.73392 A11 2.11610 0.00000 0.00000 0.00001 0.00001 2.11610 A12 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A13 2.11508 0.00000 0.00000 -0.00002 -0.00002 2.11506 A14 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A15 2.08816 0.00000 0.00000 0.00003 0.00003 2.08819 A16 1.57392 0.00000 0.00000 -0.00003 -0.00003 1.57389 A17 1.58589 0.00000 0.00000 -0.00002 -0.00002 1.58587 A18 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A19 1.37974 0.00000 0.00000 -0.00008 -0.00008 1.37965 A20 1.32939 0.00000 0.00000 0.00004 0.00004 1.32943 A21 2.34794 0.00000 0.00000 0.00000 0.00000 2.34794 A22 0.76358 0.00000 0.00000 -0.00002 -0.00002 0.76356 A23 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A24 2.09421 0.00000 0.00000 0.00002 0.00002 2.09422 A25 1.28710 0.00000 0.00000 0.00002 0.00002 1.28712 A26 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A27 2.05719 0.00000 0.00000 -0.00001 -0.00001 2.05718 A28 1.72166 0.00000 0.00000 -0.00004 -0.00004 1.72162 A29 1.91887 0.00000 0.00000 -0.00003 -0.00003 1.91884 A30 1.57381 0.00000 0.00000 0.00008 0.00008 1.57389 A31 1.58591 0.00000 0.00000 -0.00004 -0.00004 1.58587 A32 2.09423 0.00000 0.00000 0.00000 0.00000 2.09422 A33 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A34 1.72161 0.00000 0.00000 0.00001 0.00001 1.72162 A35 2.01198 0.00000 0.00000 -0.00001 -0.00001 2.01197 A36 1.28705 0.00000 0.00000 0.00007 0.00007 1.28712 A37 2.05724 0.00000 0.00000 -0.00006 -0.00006 2.05718 D1 2.95115 0.00000 0.00000 0.00001 0.00001 2.95116 D2 1.04295 0.00000 0.00000 0.00005 0.00005 1.04299 D3 -0.60437 0.00000 0.00000 -0.00005 -0.00005 -0.60442 D4 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D5 -1.91941 0.00000 0.00000 0.00004 0.00004 -1.91937 D6 2.71645 0.00000 0.00000 -0.00006 -0.00006 2.71639 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -2.96450 0.00000 0.00000 -0.00004 -0.00004 -2.96455 D9 2.96456 0.00000 0.00000 -0.00001 -0.00001 2.96455 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -0.90475 0.00000 0.00000 0.00007 0.00007 -0.90468 D12 -3.03750 0.00000 0.00000 0.00004 0.00004 -3.03745 D13 1.23360 0.00000 0.00000 0.00005 0.00005 1.23365 D14 -3.05940 0.00000 0.00000 0.00010 0.00010 -3.05931 D15 1.09103 0.00000 0.00000 0.00007 0.00007 1.09111 D16 -0.92105 0.00000 0.00000 0.00008 0.00008 -0.92098 D17 -2.95114 0.00000 0.00000 -0.00002 -0.00002 -2.95116 D18 0.01120 0.00000 0.00000 0.00001 0.00001 0.01121 D19 -1.04298 0.00000 0.00000 -0.00001 -0.00001 -1.04299 D20 1.91936 0.00000 0.00000 0.00001 0.00001 1.91937 D21 0.60451 0.00000 0.00000 -0.00009 -0.00009 0.60442 D22 -2.71633 0.00000 0.00000 -0.00006 -0.00006 -2.71639 D23 3.03733 0.00000 0.00000 0.00013 0.00013 3.03745 D24 -1.23378 0.00000 0.00000 0.00013 0.00013 -1.23365 D25 0.90456 0.00000 0.00000 0.00012 0.00012 0.90468 D26 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D27 1.78567 0.00000 0.00000 -0.00004 -0.00004 1.78563 D28 -1.80083 0.00000 0.00000 -0.00005 -0.00005 -1.80088 D29 0.45645 0.00000 0.00000 -0.00012 -0.00012 0.45633 D30 0.04839 0.00000 0.00000 -0.00021 -0.00021 0.04818 D31 1.83394 0.00000 0.00000 -0.00012 -0.00012 1.83382 D32 -1.75256 0.00000 0.00000 -0.00014 -0.00014 -1.75270 D33 0.50472 0.00000 0.00000 -0.00020 -0.00020 0.50451 D34 -1.78554 0.00000 0.00000 -0.00009 -0.00009 -1.78564 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 2.69670 0.00000 0.00000 -0.00002 -0.00002 2.69667 D37 -1.32921 0.00000 0.00000 -0.00009 -0.00009 -1.32930 D38 1.80101 0.00000 0.00000 -0.00014 -0.00014 1.80088 D39 -2.69662 0.00000 0.00000 -0.00005 -0.00005 -2.69667 D40 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D41 2.25734 0.00000 0.00000 -0.00014 -0.00014 2.25721 D42 -0.45624 0.00000 0.00000 -0.00009 -0.00009 -0.45633 D43 1.32931 0.00000 0.00000 -0.00001 -0.00001 1.32930 D44 -2.25719 0.00000 0.00000 -0.00002 -0.00002 -2.25721 D45 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-2.462083D-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(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1192 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1192 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,9) 2.5764 -DE/DX = 0.0 ! ! R13 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R15 R(9,12) 1.383 -DE/DX = 0.0 ! ! R16 R(9,16) 2.3688 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0996 -DE/DX = 0.0 ! ! R19 R(12,15) 2.3687 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1843 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6445 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3926 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0001 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3449 -DE/DX = 0.0 ! ! A6 A(1,2,15) 121.244 -DE/DX = 0.0 ! ! A7 A(8,2,12) 101.6361 -DE/DX = 0.0 ! ! A8 A(8,2,15) 114.743 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.997 -DE/DX = 0.0 ! ! A10 A(4,3,9) 99.3489 -DE/DX = 0.0 ! ! A11 A(4,3,16) 121.2434 -DE/DX = 0.0 ! ! A12 A(7,3,16) 114.744 -DE/DX = 0.0 ! ! A13 A(1,4,3) 121.185 -DE/DX = 0.0 ! ! A14 A(1,4,6) 118.3937 -DE/DX = 0.0 ! ! A15 A(3,4,6) 119.6425 -DE/DX = 0.0 ! ! A16 A(3,9,10) 90.1792 -DE/DX = 0.0 ! ! A17 A(3,9,11) 90.8649 -DE/DX = 0.0 ! ! A18 A(3,9,12) 109.9407 -DE/DX = 0.0 ! ! A19 A(7,9,10) 79.053 -DE/DX = 0.0 ! ! A20 A(7,9,11) 76.1683 -DE/DX = 0.0 ! ! A21 A(7,9,12) 134.5268 -DE/DX = 0.0 ! ! A22 A(7,9,16) 43.7499 -DE/DX = 0.0 ! ! A23 A(10,9,11) 115.2777 -DE/DX = 0.0 ! ! A24 A(10,9,12) 119.9894 -DE/DX = 0.0 ! ! A25 A(10,9,16) 73.7453 -DE/DX = 0.0 ! ! A26 A(11,9,12) 120.0082 -DE/DX = 0.0 ! ! A27 A(11,9,16) 117.8684 -DE/DX = 0.0 ! ! A28 A(12,9,16) 98.6441 -DE/DX = 0.0 ! ! A29 A(2,12,9) 109.9431 -DE/DX = 0.0 ! ! A30 A(2,12,13) 90.1726 -DE/DX = 0.0 ! ! A31 A(2,12,14) 90.8659 -DE/DX = 0.0 ! ! A32 A(9,12,13) 119.9904 -DE/DX = 0.0 ! ! A33 A(9,12,14) 120.0081 -DE/DX = 0.0 ! ! A34 A(9,12,15) 98.6411 -DE/DX = 0.0 ! ! A35 A(13,12,14) 115.278 -DE/DX = 0.0 ! ! A36 A(13,12,15) 73.7428 -DE/DX = 0.0 ! ! A37 A(14,12,15) 117.8713 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.0883 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7564 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -34.6279 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6424 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -109.9743 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 155.6414 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.8536 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.8568 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0022 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -51.8384 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -174.0358 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 70.6801 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.291 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5117 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.7725 -DE/DX = 0.0 ! ! D17 D(7,3,4,1) -169.088 -DE/DX = 0.0 ! ! D18 D(7,3,4,6) 0.6419 -DE/DX = 0.0 ! ! D19 D(9,3,4,1) -59.7584 -DE/DX = 0.0 ! ! D20 D(9,3,4,6) 109.9715 -DE/DX = 0.0 ! ! D21 D(16,3,4,1) 34.6358 -DE/DX = 0.0 ! ! D22 D(16,3,4,6) -155.6343 -DE/DX = 0.0 ! ! D23 D(4,3,9,10) 174.026 -DE/DX = 0.0 ! ! D24 D(4,3,9,11) -70.6901 -DE/DX = 0.0 ! ! D25 D(4,3,9,12) 51.8274 -DE/DX = 0.0 ! ! D26 D(3,9,12,2) 0.0068 -DE/DX = 0.0 ! ! D27 D(3,9,12,13) 102.3113 -DE/DX = 0.0 ! ! D28 D(3,9,12,14) -103.1798 -DE/DX = 0.0 ! ! D29 D(3,9,12,15) 26.1526 -DE/DX = 0.0 ! ! D30 D(7,9,12,2) 2.7723 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 105.0769 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -100.4143 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) 28.9181 -DE/DX = 0.0 ! ! D34 D(10,9,12,2) -102.304 -DE/DX = 0.0 ! ! D35 D(10,9,12,13) 0.0006 -DE/DX = 0.0 ! ! D36 D(10,9,12,14) 154.5094 -DE/DX = 0.0 ! ! D37 D(10,9,12,15) -76.1582 -DE/DX = 0.0 ! ! D38 D(11,9,12,2) 103.1905 -DE/DX = 0.0 ! ! D39 D(11,9,12,13) -154.5049 -DE/DX = 0.0 ! ! D40 D(11,9,12,14) 0.0039 -DE/DX = 0.0 ! ! D41 D(11,9,12,15) 129.3363 -DE/DX = 0.0 ! ! D42 D(16,9,12,2) -26.1406 -DE/DX = 0.0 ! ! D43 D(16,9,12,13) 76.1639 -DE/DX = 0.0 ! ! D44 D(16,9,12,14) -129.3273 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 26 19:21:40 2009.