Entering Link 1 = C:\G03W\l1.exe PID= 2452. 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 10-Feb-2011 ****************************************** %chk=react_antihigh.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 180. D2 0. D3 -180. D4 90. D5 -150. D6 -30. D7 -60. D8 60. D9 -180. D10 150. D11 -30. D12 -180. D13 0. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 1 0 -1.173638 -1.008806 -2.574267 8 1 0 -2.047289 0.504403 -2.574267 9 6 0 0.083767 0.725963 -2.730933 10 1 0 0.083767 1.734769 -2.374267 11 1 0 0.957418 0.221560 -2.374267 12 6 0 0.083767 0.725963 -4.270933 13 1 0 0.547091 1.528463 -4.805933 14 6 0 -0.503052 -0.290437 -4.948533 15 1 0 -0.503052 -0.290437 -6.018533 16 1 0 -0.966375 -1.092937 -4.413533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.003658 3.959267 3.096368 2.148263 2.790944 8 H 3.327561 4.210284 3.641061 2.148263 2.483995 9 C 2.827019 3.870547 2.461624 2.514809 3.463607 10 H 2.941697 3.857384 2.665102 2.732978 3.572092 11 H 2.569607 3.581719 1.852819 2.732978 3.791962 12 C 4.333003 5.390696 3.898034 3.875582 4.726546 13 H 5.072721 6.096072 4.552047 4.726546 5.575973 14 C 4.982509 6.046500 4.648405 4.333003 5.072721 15 H 6.046500 7.112294 5.674287 5.390696 6.096072 16 H 4.648405 5.674287 4.452086 3.898034 4.552047 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.791962 3.572092 2.272510 2.483995 14 C 2.827019 2.569607 2.941697 2.509019 3.327561 15 H 3.870547 3.581719 3.857384 3.490808 4.210284 16 H 2.461624 1.852819 2.665102 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290437 2.474267 -0.382708 2 1 0 -0.290437 3.544267 -0.382708 3 1 0 -1.092937 1.939267 -0.846032 4 6 0 0.725963 1.796667 0.204111 5 1 0 1.528463 2.331667 0.667434 6 6 0 0.725963 0.256667 0.204111 7 1 0 1.230366 -0.100000 -0.669540 8 1 0 1.230366 -0.100000 1.077762 9 6 0 -0.725963 -0.256667 0.204111 10 1 0 -1.230366 0.100000 1.077762 11 1 0 -1.230366 0.100000 -0.669540 12 6 0 -0.725963 -1.796667 0.204111 13 1 0 -1.528463 -2.331667 0.667434 14 6 0 0.290437 -2.474267 -0.382708 15 1 0 0.290437 -3.544267 -0.382708 16 1 0 1.092937 -1.939267 -0.846032 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9951981 1.7869384 1.6271506 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9520484756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.671968607 A.U. after 12 cycles Convg = 0.1999D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17750 -11.17738 -11.16556 -11.16537 -11.15837 Alpha occ. eigenvalues -- -11.15835 -1.10065 -1.03848 -0.95781 -0.88185 Alpha occ. eigenvalues -- -0.77014 -0.72862 -0.66416 -0.64709 -0.60278 Alpha occ. eigenvalues -- -0.57784 -0.56942 -0.51105 -0.49415 -0.48799 Alpha occ. eigenvalues -- -0.46666 -0.35725 -0.34747 Alpha virt. eigenvalues -- 0.17505 0.18660 0.29065 0.29211 0.29820 Alpha virt. eigenvalues -- 0.30003 0.34031 0.37005 0.38339 0.38962 Alpha virt. eigenvalues -- 0.40280 0.43055 0.43580 0.50637 0.53791 Alpha virt. eigenvalues -- 0.55763 0.60701 0.88437 0.93019 0.93698 Alpha virt. eigenvalues -- 0.94519 0.98891 1.00109 1.01299 1.07519 Alpha virt. eigenvalues -- 1.08667 1.09761 1.10442 1.10631 1.13049 Alpha virt. eigenvalues -- 1.17331 1.20362 1.31578 1.33096 1.34461 Alpha virt. eigenvalues -- 1.39204 1.39837 1.40356 1.42149 1.44864 Alpha virt. eigenvalues -- 1.46681 1.53444 1.58379 1.62910 1.69471 Alpha virt. eigenvalues -- 1.74813 1.82172 2.03923 2.04766 2.17492 Alpha virt. eigenvalues -- 2.61649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246664 0.394629 0.399551 0.531305 -0.039855 -0.084961 2 H 0.394629 0.459988 -0.018642 -0.049030 -0.001478 0.002471 3 H 0.399551 -0.018642 0.462206 -0.053997 0.001870 -0.002133 4 C 0.531305 -0.049030 -0.053997 5.282745 0.402437 0.272433 5 H -0.039855 -0.001478 0.001870 0.402437 0.442343 -0.031042 6 C -0.084961 0.002471 -0.002133 0.272433 -0.031042 5.451520 7 H -0.000213 -0.000066 0.000163 -0.045347 0.000680 0.384611 8 H 0.002652 -0.000039 0.000047 -0.042538 -0.001620 0.386766 9 C -0.016528 0.000226 -0.001359 -0.076738 0.002027 0.257158 10 H 0.001983 -0.000048 -0.000305 -0.000906 0.000010 -0.042489 11 H -0.003505 0.000039 0.002492 -0.000966 -0.000006 -0.045229 12 C 0.000246 -0.000001 0.000103 0.004973 -0.000033 -0.076738 13 H 0.000000 0.000000 0.000002 -0.000033 0.000000 0.002027 14 C -0.000010 0.000000 -0.000016 0.000246 0.000000 -0.016528 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000226 16 H -0.000016 0.000000 0.000000 0.000103 0.000002 -0.001359 7 8 9 10 11 12 1 C -0.000213 0.002652 -0.016528 0.001983 -0.003505 0.000246 2 H -0.000066 -0.000039 0.000226 -0.000048 0.000039 -0.000001 3 H 0.000163 0.000047 -0.001359 -0.000305 0.002492 0.000103 4 C -0.045347 -0.042538 -0.076738 -0.000906 -0.000966 0.004973 5 H 0.000680 -0.001620 0.002027 0.000010 -0.000006 -0.000033 6 C 0.384611 0.386766 0.257158 -0.042489 -0.045229 -0.076738 7 H 0.494590 -0.024752 -0.045229 0.003167 -0.002150 -0.000966 8 H -0.024752 0.489891 -0.042489 -0.002055 0.003167 -0.000906 9 C -0.045229 -0.042489 5.451520 0.386766 0.384611 0.272433 10 H 0.003167 -0.002055 0.386766 0.489891 -0.024752 -0.042538 11 H -0.002150 0.003167 0.384611 -0.024752 0.494590 -0.045347 12 C -0.000966 -0.000906 0.272433 -0.042538 -0.045347 5.282745 13 H -0.000006 0.000010 -0.031042 -0.001620 0.000680 0.402437 14 C -0.003505 0.001983 -0.084961 0.002652 -0.000213 0.531305 15 H 0.000039 -0.000048 0.002471 -0.000039 -0.000066 -0.049030 16 H 0.002492 -0.000305 -0.002133 0.000047 0.000163 -0.053997 13 14 15 16 1 C 0.000000 -0.000010 0.000000 -0.000016 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000002 -0.000016 0.000000 0.000000 4 C -0.000033 0.000246 -0.000001 0.000103 5 H 0.000000 0.000000 0.000000 0.000002 6 C 0.002027 -0.016528 0.000226 -0.001359 7 H -0.000006 -0.003505 0.000039 0.002492 8 H 0.000010 0.001983 -0.000048 -0.000305 9 C -0.031042 -0.084961 0.002471 -0.002133 10 H -0.001620 0.002652 -0.000039 0.000047 11 H 0.000680 -0.000213 -0.000066 0.000163 12 C 0.402437 0.531305 -0.049030 -0.053997 13 H 0.442343 -0.039855 -0.001478 0.001870 14 C -0.039855 5.246664 0.394629 0.399551 15 H -0.001478 0.394629 0.459988 -0.018642 16 H 0.001870 0.399551 -0.018642 0.462206 Mulliken atomic charges: 1 1 C -0.431943 2 H 0.211952 3 H 0.210018 4 C -0.224686 5 H 0.224666 6 C -0.456734 7 H 0.236491 8 H 0.230236 9 C -0.456734 10 H 0.230236 11 H 0.236491 12 C -0.224686 13 H 0.224666 14 C -0.431943 15 H 0.211952 16 H 0.210018 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009973 2 H 0.000000 3 H 0.000000 4 C -0.000020 5 H 0.000000 6 C 0.009993 7 H 0.000000 8 H 0.000000 9 C 0.009993 10 H 0.000000 11 H 0.000000 12 C -0.000020 13 H 0.000000 14 C -0.009973 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 772.8896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1826 Tot= 0.1826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6048 YY= -38.5749 ZZ= -40.7464 XY= 0.4582 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3706 YY= 0.4005 ZZ= -1.7710 XY= 0.4582 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6684 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3044 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1153 XYZ= 6.5120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.9648 YYYY= -763.4447 ZZZZ= -82.2162 XXXY= -19.5490 XXXZ= 0.0000 YYYX= -19.3121 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -162.3660 XXZZ= -37.9740 YYZZ= -165.5384 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.7984 N-N= 2.189520484756D+02 E-N=-9.760017110782D+02 KE= 2.311655582331D+02 Symmetry A KE= 1.168622544266D+02 Symmetry B KE= 1.143033038064D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.049102730 -0.000783305 -0.016587836 2 1 0.004724155 -0.000537625 0.001969242 3 1 0.001952111 -0.000449115 0.009999838 4 6 0.050777015 -0.002445703 0.008858401 5 1 -0.003592447 -0.000761221 -0.001126339 6 6 0.007058471 0.010377310 0.032417405 7 1 -0.003775452 -0.007353664 0.001641304 8 1 -0.007333196 0.002362043 -0.005335927 9 6 -0.012516250 -0.000924160 -0.032417405 10 1 0.001621008 0.007531756 0.005335927 11 1 0.008256186 -0.000407194 -0.001641304 12 6 -0.023270467 -0.045197037 -0.008858401 13 1 0.002455460 0.002730540 0.001126339 14 6 0.025229727 0.042132560 0.016587836 15 1 -0.001896480 -0.004360051 -0.001969242 16 1 -0.000587111 -0.001915135 -0.009999838 ------------------------------------------------------------------- Cartesian Forces: Max 0.050777015 RMS 0.016909198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039051774 RMS 0.012891542 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.93561632D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.16070621 RMS(Int)= 0.00539174 Iteration 2 RMS(Cart)= 0.00856371 RMS(Int)= 0.00048075 Iteration 3 RMS(Cart)= 0.00004304 RMS(Int)= 0.00048027 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00197 0.00000 0.00345 0.00345 2.02545 R2 2.02201 -0.00331 0.00000 -0.00579 -0.00579 2.01621 R3 2.56096 -0.03905 0.00000 -0.04864 -0.04864 2.51232 R4 2.02201 0.00255 0.00000 0.00446 0.00446 2.02647 R5 2.91018 0.00311 0.00000 0.00691 0.00691 2.91709 R6 2.02201 0.00639 0.00000 0.01118 0.01118 2.03319 R7 2.02201 0.00888 0.00000 0.01555 0.01555 2.03755 R8 2.91018 0.00984 0.00000 0.02185 0.02185 2.93203 R9 2.02201 0.00888 0.00000 0.01555 0.01555 2.03755 R10 2.02201 0.00639 0.00000 0.01118 0.01118 2.03319 R11 2.91018 0.00311 0.00000 0.00691 0.00691 2.91709 R12 2.02201 0.00255 0.00000 0.00446 0.00446 2.02647 R13 2.56096 -0.03905 0.00000 -0.04864 -0.04864 2.51232 R14 2.02201 0.00197 0.00000 0.00345 0.00345 2.02545 R15 2.02201 -0.00331 0.00000 -0.00579 -0.00579 2.01621 A1 2.09440 -0.00968 0.00000 -0.03499 -0.03500 2.05939 A2 2.09440 -0.00013 0.00000 -0.00046 -0.00047 2.09393 A3 2.09440 0.00981 0.00000 0.03545 0.03544 2.12983 A4 2.09440 -0.01614 0.00000 -0.04250 -0.04254 2.05186 A5 2.09440 0.03788 0.00000 0.10526 0.10521 2.19961 A6 2.09440 -0.02174 0.00000 -0.06276 -0.06280 2.03160 A7 1.91063 -0.01172 0.00000 -0.02914 -0.03101 1.87962 A8 1.91063 -0.00945 0.00000 -0.02818 -0.02798 1.88266 A9 1.91063 0.03236 0.00000 0.09688 0.09656 2.00719 A10 1.91063 0.00288 0.00000 -0.01496 -0.01578 1.89486 A11 1.91063 -0.00357 0.00000 0.00695 0.00654 1.91717 A12 1.91063 -0.01051 0.00000 -0.03155 -0.03102 1.87961 A13 1.91063 -0.01051 0.00000 -0.03155 -0.03102 1.87961 A14 1.91063 -0.00357 0.00000 0.00695 0.00654 1.91717 A15 1.91063 0.03236 0.00000 0.09688 0.09656 2.00719 A16 1.91063 0.00288 0.00000 -0.01496 -0.01578 1.89486 A17 1.91063 -0.00945 0.00000 -0.02818 -0.02798 1.88266 A18 1.91063 -0.01172 0.00000 -0.02914 -0.03101 1.87962 A19 2.09440 -0.02174 0.00000 -0.06276 -0.06280 2.03160 A20 2.09440 0.03788 0.00000 0.10526 0.10521 2.19961 A21 2.09440 -0.01614 0.00000 -0.04250 -0.04254 2.05186 A22 2.09440 -0.00013 0.00000 -0.00046 -0.00047 2.09393 A23 2.09440 0.00981 0.00000 0.03545 0.03544 2.12983 A24 2.09440 -0.00968 0.00000 -0.03499 -0.03500 2.05939 D1 0.00000 -0.00015 0.00000 -0.00355 -0.00360 -0.00360 D2 3.14159 0.00109 0.00000 0.01380 0.01386 -3.12774 D3 3.14159 -0.00101 0.00000 -0.01296 -0.01301 3.12858 D4 0.00000 0.00023 0.00000 0.00439 0.00445 0.00445 D5 1.57080 0.00472 0.00000 0.01607 0.01548 1.58627 D6 -2.61799 -0.00471 0.00000 -0.03736 -0.03685 -2.65485 D7 -0.52360 -0.00355 0.00000 -0.03392 -0.03373 -0.55733 D8 -1.57080 0.00596 0.00000 0.03342 0.03276 -1.53804 D9 0.52360 -0.00347 0.00000 -0.02000 -0.01957 0.50402 D10 2.61799 -0.00231 0.00000 -0.01657 -0.01645 2.60155 D11 -1.04720 0.00438 0.00000 0.04794 0.04843 -0.99877 D12 1.04720 -0.00071 0.00000 0.01456 0.01466 1.06186 D13 -3.14159 0.00257 0.00000 0.04244 0.04363 -3.09797 D14 -3.14159 0.00110 0.00000 0.02005 0.01946 -3.12213 D15 -1.04720 -0.00398 0.00000 -0.01333 -0.01431 -1.06151 D16 1.04720 -0.00071 0.00000 0.01456 0.01466 1.06186 D17 1.04720 0.00619 0.00000 0.05344 0.05323 1.10043 D18 -3.14159 0.00110 0.00000 0.02005 0.01946 -3.12213 D19 -1.04720 0.00438 0.00000 0.04794 0.04843 -0.99877 D20 2.61799 -0.00231 0.00000 -0.01657 -0.01645 2.60155 D21 -0.52360 -0.00355 0.00000 -0.03392 -0.03373 -0.55733 D22 0.52360 -0.00347 0.00000 -0.02000 -0.01957 0.50402 D23 -2.61799 -0.00471 0.00000 -0.03736 -0.03685 -2.65485 D24 -1.57080 0.00596 0.00000 0.03342 0.03276 -1.53804 D25 1.57080 0.00472 0.00000 0.01607 0.01548 1.58627 D26 3.14159 0.00109 0.00000 0.01380 0.01386 -3.12774 D27 0.00000 0.00023 0.00000 0.00439 0.00445 0.00445 D28 0.00000 -0.00015 0.00000 -0.00355 -0.00360 -0.00360 D29 -3.14159 -0.00101 0.00000 -0.01296 -0.01301 3.12858 Item Value Threshold Converged? Maximum Force 0.039052 0.000450 NO RMS Force 0.012892 0.000300 NO Maximum Displacement 0.587692 0.001800 NO RMS Displacement 0.161820 0.001200 NO Predicted change in Energy=-1.990850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027566 0.020880 0.184187 2 1 0 -0.129757 0.041513 1.250929 3 1 0 0.957688 -0.010755 -0.224007 4 6 0 -1.110504 0.024578 -0.586980 5 1 0 -2.065976 0.045187 -0.100559 6 6 0 -1.126572 -0.019932 -2.129913 7 1 0 -1.170554 -1.053136 -2.426815 8 1 0 -2.025158 0.472342 -2.465744 9 6 0 0.077496 0.675237 -2.818620 10 1 0 0.100467 1.699572 -2.482790 11 1 0 0.994268 0.196724 -2.521718 12 6 0 0.030915 0.683577 -4.361553 13 1 0 0.490804 1.521344 -4.847974 14 6 0 -0.507351 -0.256124 -5.132721 15 1 0 -0.474125 -0.157308 -6.199463 16 1 0 -0.972582 -1.125196 -4.724527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071824 0.000000 3 H 1.066934 1.833222 0.000000 4 C 1.329462 2.083282 2.100099 0.000000 5 H 2.058346 2.361246 3.026700 1.072361 0.000000 6 C 2.562136 3.525268 2.824305 1.543659 2.237186 7 H 3.045860 3.975842 3.235480 2.133088 2.723887 8 H 3.349078 4.194260 3.762464 2.137015 2.403794 9 C 3.075073 4.123808 2.824418 2.610539 3.518421 10 H 3.153913 4.091799 2.960092 2.804665 3.620150 11 H 2.897756 3.939593 2.307350 2.864072 3.905134 12 C 4.594164 5.651373 4.296544 3.998064 4.791718 13 H 5.276623 6.306475 4.893504 4.791718 5.590538 14 C 5.345693 6.401731 5.128549 4.594164 5.276623 15 H 6.401731 7.460996 6.146352 5.651373 6.306475 16 H 5.128549 6.146352 5.022210 4.296544 4.893504 6 7 8 9 10 6 C 0.000000 7 H 1.075916 0.000000 8 H 1.078227 1.748985 0.000000 9 C 1.551565 2.167581 2.141690 0.000000 10 H 2.141690 3.032495 2.454519 1.078227 0.000000 11 H 2.167581 2.501521 3.032495 1.075916 1.748985 12 C 2.610539 2.864072 2.804665 1.543659 2.137015 13 H 3.518421 3.905134 3.620150 2.237186 2.403794 14 C 3.075073 2.897756 3.153913 2.562136 3.349078 15 H 4.123808 3.939593 4.091799 3.525268 4.194260 16 H 2.824418 2.307350 2.960092 2.824305 3.762464 11 12 13 14 15 11 H 0.000000 12 C 2.133088 0.000000 13 H 2.723887 1.072361 0.000000 14 C 3.045860 1.329462 2.058346 0.000000 15 H 3.975842 2.083282 2.361246 1.071824 0.000000 16 H 3.235480 2.100099 3.026700 1.066934 1.833222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214625 2.664216 -0.346666 2 1 0 -0.111464 3.728833 -0.277702 3 1 0 -1.061399 2.275760 -0.866689 4 6 0 0.703048 1.871324 0.198006 5 1 0 1.531382 2.338461 0.693589 6 6 0 0.703048 0.327967 0.167493 7 1 0 1.250629 0.018147 -0.705297 8 1 0 1.227092 -0.020240 1.043107 9 6 0 -0.703048 -0.327967 0.167493 10 1 0 -1.227092 0.020240 1.043107 11 1 0 -1.250629 -0.018147 -0.705297 12 6 0 -0.703048 -1.871324 0.198006 13 1 0 -1.531382 -2.338461 0.693589 14 6 0 0.214625 -2.664216 -0.346666 15 1 0 0.111464 -3.728833 -0.277702 16 1 0 1.061399 -2.275760 -0.866689 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9661899 1.5838135 1.4669529 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6412183630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.684193403 A.U. after 12 cycles Convg = 0.3000D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019434519 -0.000126225 -0.011879091 2 1 0.003073606 -0.000237109 0.001259988 3 1 0.004941304 0.000703400 0.000771835 4 6 0.020463150 0.001511712 -0.001678439 5 1 -0.004131641 -0.000318292 -0.002728928 6 6 0.003313053 0.006222025 0.010787275 7 1 -0.002421184 -0.005796855 -0.003221633 8 1 -0.004190008 -0.001026951 -0.002680325 9 6 -0.007044958 0.000241824 -0.010787275 10 1 0.002984370 0.003115178 0.002680325 11 1 0.006230816 -0.000801620 0.003221633 12 6 -0.011540756 -0.016965752 0.001678439 13 1 0.002341470 0.003418960 0.002728928 14 6 0.009826573 0.016767675 0.011879091 15 1 -0.001331461 -0.002780375 -0.001259988 16 1 -0.003079814 -0.003927595 -0.000771835 ------------------------------------------------------------------- Cartesian Forces: Max 0.020463150 RMS 0.007204118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015015012 RMS 0.004557158 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 6.14D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00237 0.00244 0.01227 0.01234 Eigenvalues --- 0.02681 0.02681 0.02682 0.02685 0.03758 Eigenvalues --- 0.03821 0.05267 0.05356 0.09564 0.09598 Eigenvalues --- 0.12988 0.13041 0.15354 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16107 0.21445 0.22000 Eigenvalues --- 0.22070 0.25956 0.28473 0.28519 0.36122 Eigenvalues --- 0.36848 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.44864 Eigenvalues --- 0.50776 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.94470338D-03. Quartic linear search produced a step of -0.01570. Iteration 1 RMS(Cart)= 0.07034386 RMS(Int)= 0.00218012 Iteration 2 RMS(Cart)= 0.00248485 RMS(Int)= 0.00001893 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00001862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02545 0.00096 -0.00005 0.00320 0.00315 2.02860 R2 2.01621 0.00425 0.00009 0.00986 0.00995 2.02616 R3 2.51232 -0.01502 0.00076 -0.03723 -0.03647 2.47585 R4 2.02647 0.00244 -0.00007 0.00727 0.00720 2.03367 R5 2.91709 -0.01415 -0.00011 -0.04650 -0.04661 2.87048 R6 2.03319 0.00655 -0.00018 0.01938 0.01921 2.05239 R7 2.03755 0.00386 -0.00024 0.01326 0.01302 2.05057 R8 2.93203 -0.00583 -0.00034 -0.01525 -0.01559 2.91644 R9 2.03755 0.00386 -0.00024 0.01326 0.01302 2.05057 R10 2.03319 0.00655 -0.00018 0.01938 0.01921 2.05239 R11 2.91709 -0.01415 -0.00011 -0.04650 -0.04661 2.87048 R12 2.02647 0.00244 -0.00007 0.00727 0.00720 2.03367 R13 2.51232 -0.01502 0.00076 -0.03723 -0.03647 2.47585 R14 2.02545 0.00096 -0.00005 0.00320 0.00315 2.02860 R15 2.01621 0.00425 0.00009 0.00986 0.00995 2.02616 A1 2.05939 -0.00391 0.00055 -0.03025 -0.02973 2.02966 A2 2.09393 0.00254 0.00001 0.01507 0.01505 2.10897 A3 2.12983 0.00137 -0.00056 0.01530 0.01471 2.14454 A4 2.05186 0.00447 0.00067 0.01779 0.01846 2.07032 A5 2.19961 -0.00019 -0.00165 0.02060 0.01895 2.21856 A6 2.03160 -0.00428 0.00099 -0.03843 -0.03744 1.99416 A7 1.87962 0.00324 0.00049 0.00509 0.00560 1.88522 A8 1.88266 0.00286 0.00044 0.01397 0.01447 1.89712 A9 2.00719 -0.00853 -0.00152 -0.01521 -0.01669 1.99050 A10 1.89486 -0.00282 0.00025 -0.02423 -0.02397 1.87089 A11 1.91717 0.00197 -0.00010 0.00357 0.00347 1.92064 A12 1.87961 0.00337 0.00049 0.01562 0.01615 1.89577 A13 1.87961 0.00337 0.00049 0.01562 0.01615 1.89577 A14 1.91717 0.00197 -0.00010 0.00357 0.00347 1.92064 A15 2.00719 -0.00853 -0.00152 -0.01521 -0.01669 1.99050 A16 1.89486 -0.00282 0.00025 -0.02423 -0.02397 1.87089 A17 1.88266 0.00286 0.00044 0.01397 0.01447 1.89712 A18 1.87962 0.00324 0.00049 0.00509 0.00560 1.88522 A19 2.03160 -0.00428 0.00099 -0.03843 -0.03744 1.99416 A20 2.19961 -0.00019 -0.00165 0.02060 0.01895 2.21856 A21 2.05186 0.00447 0.00067 0.01779 0.01846 2.07032 A22 2.09393 0.00254 0.00001 0.01507 0.01505 2.10897 A23 2.12983 0.00137 -0.00056 0.01530 0.01471 2.14454 A24 2.05939 -0.00391 0.00055 -0.03025 -0.02973 2.02966 D1 -0.00360 0.00014 0.00006 0.00469 0.00473 0.00113 D2 -3.12774 0.00020 -0.00022 0.00735 0.00714 -3.12060 D3 3.12858 0.00066 0.00020 0.01936 0.01955 -3.13505 D4 0.00445 0.00072 -0.00007 0.02202 0.02196 0.02641 D5 1.58627 0.00025 -0.00024 0.06694 0.06671 1.65298 D6 -2.65485 0.00014 0.00058 0.04847 0.04906 -2.60578 D7 -0.55733 0.00103 0.00053 0.06879 0.06932 -0.48800 D8 -1.53804 0.00023 -0.00051 0.06908 0.06856 -1.46948 D9 0.50402 0.00012 0.00031 0.05061 0.05091 0.55494 D10 2.60155 0.00101 0.00026 0.07093 0.07117 2.67272 D11 -0.99877 0.00014 -0.00076 0.02185 0.02109 -0.97768 D12 1.06186 -0.00019 -0.00023 0.00382 0.00360 1.06546 D13 -3.09797 -0.00049 -0.00069 0.00243 0.00175 -3.09621 D14 -3.12213 0.00044 -0.00031 0.02324 0.02293 -3.09920 D15 -1.06151 0.00011 0.00022 0.00522 0.00545 -1.05606 D16 1.06186 -0.00019 -0.00023 0.00382 0.00360 1.06546 D17 1.10043 0.00077 -0.00084 0.04127 0.04042 1.14085 D18 -3.12213 0.00044 -0.00031 0.02324 0.02293 -3.09920 D19 -0.99877 0.00014 -0.00076 0.02185 0.02109 -0.97768 D20 2.60155 0.00101 0.00026 0.07093 0.07117 2.67272 D21 -0.55733 0.00103 0.00053 0.06879 0.06932 -0.48800 D22 0.50402 0.00012 0.00031 0.05061 0.05091 0.55494 D23 -2.65485 0.00014 0.00058 0.04847 0.04906 -2.60578 D24 -1.53804 0.00023 -0.00051 0.06908 0.06856 -1.46948 D25 1.58627 0.00025 -0.00024 0.06694 0.06671 1.65298 D26 -3.12774 0.00020 -0.00022 0.00735 0.00714 -3.12060 D27 0.00445 0.00072 -0.00007 0.02202 0.02196 0.02641 D28 -0.00360 0.00014 0.00006 0.00469 0.00473 0.00113 D29 3.12858 0.00066 0.00020 0.01936 0.01955 -3.13505 Item Value Threshold Converged? Maximum Force 0.015015 0.000450 NO RMS Force 0.004557 0.000300 NO Maximum Displacement 0.268993 0.001800 NO RMS Displacement 0.070364 0.001200 NO Predicted change in Energy=-2.668029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038299 0.074218 0.152222 2 1 0 -0.140436 0.083316 1.220804 3 1 0 0.961909 0.131590 -0.229754 4 6 0 -1.092379 0.002369 -0.622554 5 1 0 -2.065556 -0.046437 -0.165730 6 6 0 -1.112505 -0.045591 -2.140658 7 1 0 -1.155007 -1.087799 -2.443253 8 1 0 -2.023711 0.427726 -2.491585 9 6 0 0.092684 0.650225 -2.807875 10 1 0 0.138383 1.676011 -2.456948 11 1 0 1.016514 0.165928 -2.505280 12 6 0 0.041087 0.656776 -4.325979 13 1 0 0.569942 1.475168 -4.782803 14 6 0 -0.548177 -0.220160 -5.100755 15 1 0 -0.504987 -0.127157 -6.169337 16 1 0 -1.097967 -1.057679 -4.718780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073491 0.000000 3 H 1.072200 1.822529 0.000000 4 C 1.310162 2.076227 2.095493 0.000000 5 H 2.055582 2.376005 3.033370 1.076170 0.000000 6 C 2.534871 3.501566 2.825977 1.518995 2.192863 7 H 3.055129 3.978213 3.296638 2.123048 2.664704 8 H 3.325138 4.176982 3.757327 2.131099 2.374065 9 C 3.018462 4.075045 2.769701 2.568992 3.481992 10 H 3.066713 4.017497 2.832636 2.771436 3.615778 11 H 2.860657 3.902443 2.276441 2.831755 3.875274 12 C 4.516631 5.579302 4.231170 3.927894 4.715943 13 H 5.165955 6.203643 4.763308 4.715943 5.529783 14 C 5.285868 6.341960 5.111824 4.516631 5.165955 15 H 6.341960 7.402121 6.123511 5.579302 6.203643 16 H 5.111824 6.123511 5.080237 4.231170 4.763308 6 7 8 9 10 6 C 0.000000 7 H 1.086080 0.000000 8 H 1.085115 1.747513 0.000000 9 C 1.543315 2.170348 2.151436 0.000000 10 H 2.151436 3.051507 2.496811 1.085115 0.000000 11 H 2.170348 2.508223 3.051507 1.086080 1.747513 12 C 2.568992 2.831755 2.771436 1.518995 2.131099 13 H 3.481992 3.875274 3.615778 2.192863 2.374065 14 C 3.018462 2.860657 3.066713 2.534871 3.325138 15 H 4.075045 3.902443 4.017497 3.501566 4.176982 16 H 2.769701 2.276441 2.832636 2.825977 3.757327 11 12 13 14 15 11 H 0.000000 12 C 2.123048 0.000000 13 H 2.664704 1.076170 0.000000 14 C 3.055129 1.310162 2.055582 0.000000 15 H 3.978213 2.076227 2.376005 1.073491 0.000000 16 H 3.296638 2.095493 3.033370 1.072200 1.822529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222652 2.633539 -0.293805 2 1 0 -0.109642 3.699436 -0.234857 3 1 0 -1.127626 2.276106 -0.744223 4 6 0 0.704654 1.833180 0.171012 5 1 0 1.583987 2.266189 0.615333 6 6 0 0.704654 0.314512 0.139541 7 1 0 1.254107 -0.003184 -0.741788 8 1 0 1.247349 -0.051349 1.005048 9 6 0 -0.704654 -0.314512 0.139541 10 1 0 -1.247349 0.051349 1.005048 11 1 0 -1.254107 0.003184 -0.741788 12 6 0 -0.704654 -1.833180 0.171012 13 1 0 -1.583987 -2.266189 0.615333 14 6 0 0.222652 -2.633539 -0.293805 15 1 0 0.109642 -3.699436 -0.234857 16 1 0 1.127626 -2.276106 -0.744223 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1659858 1.6390767 1.5003561 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7386259220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.686647207 A.U. after 11 cycles Convg = 0.2960D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005810248 0.001590033 0.004463444 2 1 0.001017310 0.000035354 0.000132549 3 1 0.000708534 -0.000153337 0.000308382 4 6 -0.008383954 -0.000659023 -0.005737525 5 1 -0.000253495 -0.001031534 0.000410405 6 6 0.002263899 0.001394198 0.002261618 7 1 -0.000416960 0.000265182 -0.000828840 8 1 0.000776468 -0.000562117 -0.000517629 9 6 -0.002339360 -0.001263495 -0.002261618 10 1 0.000098574 -0.000953500 0.000517629 11 1 -0.000021174 0.000493689 0.000828840 12 6 0.004762708 0.006931206 0.005737525 13 1 0.001020082 -0.000296234 -0.000410405 14 6 -0.004282133 -0.004236806 -0.004463444 15 1 -0.000539272 -0.000863339 -0.000132549 16 1 -0.000221473 -0.000690277 -0.000308382 ------------------------------------------------------------------- Cartesian Forces: Max 0.008383954 RMS 0.002716667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009044073 RMS 0.001673301 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.20D-01 RLast= 2.68D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00219 0.00237 0.00244 0.01260 0.01266 Eigenvalues --- 0.02681 0.02681 0.02682 0.02704 0.03796 Eigenvalues --- 0.03836 0.05171 0.05240 0.09468 0.09551 Eigenvalues --- 0.12923 0.12944 0.14764 0.15998 0.16000 Eigenvalues --- 0.16000 0.16093 0.16169 0.21991 0.22000 Eigenvalues --- 0.22565 0.25552 0.28519 0.28580 0.36057 Eigenvalues --- 0.37002 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37288 0.43423 Eigenvalues --- 0.53930 0.659381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.35542152D-03. Quartic linear search produced a step of -0.02525. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.10920933 RMS(Int)= 0.00442887 Iteration 2 RMS(Cart)= 0.00636406 RMS(Int)= 0.00001743 Iteration 3 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02860 0.00004 -0.00008 0.00057 0.00049 2.02910 R2 2.02616 0.00054 -0.00025 0.00190 0.00165 2.02781 R3 2.47585 0.00904 0.00092 0.00582 0.00674 2.48259 R4 2.03367 0.00045 -0.00018 0.00187 0.00169 2.03535 R5 2.87048 -0.00044 0.00118 -0.00601 -0.00483 2.86565 R6 2.05239 -0.00001 -0.00048 0.00263 0.00215 2.05454 R7 2.05057 -0.00073 -0.00033 0.00075 0.00042 2.05099 R8 2.91644 -0.00137 0.00039 -0.00417 -0.00378 2.91266 R9 2.05057 -0.00073 -0.00033 0.00075 0.00042 2.05099 R10 2.05239 -0.00001 -0.00048 0.00263 0.00215 2.05454 R11 2.87048 -0.00044 0.00118 -0.00601 -0.00483 2.86565 R12 2.03367 0.00045 -0.00018 0.00187 0.00169 2.03535 R13 2.47585 0.00904 0.00092 0.00582 0.00674 2.48259 R14 2.02860 0.00004 -0.00008 0.00057 0.00049 2.02910 R15 2.02616 0.00054 -0.00025 0.00190 0.00165 2.02781 A1 2.02966 -0.00105 0.00075 -0.00980 -0.00905 2.02061 A2 2.10897 0.00103 -0.00038 0.00623 0.00584 2.11482 A3 2.14454 0.00003 -0.00037 0.00359 0.00321 2.14776 A4 2.07032 0.00062 -0.00047 0.00179 0.00132 2.07163 A5 2.21856 -0.00166 -0.00048 0.00178 0.00130 2.21986 A6 1.99416 0.00104 0.00095 -0.00362 -0.00268 1.99148 A7 1.88522 0.00050 -0.00014 0.00335 0.00322 1.88843 A8 1.89712 0.00004 -0.00037 0.00332 0.00294 1.90006 A9 1.99050 0.00060 0.00042 0.00619 0.00659 1.99710 A10 1.87089 -0.00023 0.00061 -0.00943 -0.00883 1.86205 A11 1.92064 -0.00091 -0.00009 -0.00488 -0.00498 1.91566 A12 1.89577 -0.00004 -0.00041 0.00052 0.00008 1.89585 A13 1.89577 -0.00004 -0.00041 0.00052 0.00008 1.89585 A14 1.92064 -0.00091 -0.00009 -0.00488 -0.00498 1.91566 A15 1.99050 0.00060 0.00042 0.00619 0.00659 1.99710 A16 1.87089 -0.00023 0.00061 -0.00943 -0.00883 1.86205 A17 1.89712 0.00004 -0.00037 0.00332 0.00294 1.90006 A18 1.88522 0.00050 -0.00014 0.00335 0.00322 1.88843 A19 1.99416 0.00104 0.00095 -0.00362 -0.00268 1.99148 A20 2.21856 -0.00166 -0.00048 0.00178 0.00130 2.21986 A21 2.07032 0.00062 -0.00047 0.00179 0.00132 2.07163 A22 2.10897 0.00103 -0.00038 0.00623 0.00584 2.11482 A23 2.14454 0.00003 -0.00037 0.00359 0.00321 2.14776 A24 2.02966 -0.00105 0.00075 -0.00980 -0.00905 2.02061 D1 0.00113 0.00002 -0.00012 -0.00003 -0.00015 0.00098 D2 -3.12060 0.00003 -0.00018 0.00370 0.00352 -3.11708 D3 -3.13505 -0.00018 -0.00049 -0.00427 -0.00477 -3.13982 D4 0.02641 -0.00017 -0.00055 -0.00055 -0.00110 0.02531 D5 1.65298 0.00044 -0.00168 0.11601 0.11434 1.76733 D6 -2.60578 0.00045 -0.00124 0.10843 0.10718 -2.49860 D7 -0.48800 0.00083 -0.00175 0.11565 0.11390 -0.37410 D8 -1.46948 0.00045 -0.00173 0.11955 0.11783 -1.35165 D9 0.55494 0.00046 -0.00129 0.11197 0.11067 0.66561 D10 2.67272 0.00084 -0.00180 0.11919 0.11739 2.79011 D11 -0.97768 0.00056 -0.00053 0.05251 0.05197 -0.92571 D12 1.06546 -0.00026 -0.00009 0.03870 0.03861 1.10407 D13 -3.09621 0.00014 -0.00004 0.04375 0.04369 -3.05252 D14 -3.09920 0.00016 -0.00058 0.04746 0.04689 -3.05231 D15 -1.05606 -0.00065 -0.00014 0.03365 0.03353 -1.02253 D16 1.06546 -0.00026 -0.00009 0.03870 0.03861 1.10407 D17 1.14085 0.00098 -0.00102 0.06127 0.06024 1.20110 D18 -3.09920 0.00016 -0.00058 0.04746 0.04689 -3.05231 D19 -0.97768 0.00056 -0.00053 0.05251 0.05197 -0.92571 D20 2.67272 0.00084 -0.00180 0.11919 0.11739 2.79011 D21 -0.48800 0.00083 -0.00175 0.11565 0.11390 -0.37410 D22 0.55494 0.00046 -0.00129 0.11197 0.11067 0.66561 D23 -2.60578 0.00045 -0.00124 0.10843 0.10718 -2.49860 D24 -1.46948 0.00045 -0.00173 0.11955 0.11783 -1.35165 D25 1.65298 0.00044 -0.00168 0.11601 0.11434 1.76733 D26 -3.12060 0.00003 -0.00018 0.00370 0.00352 -3.11708 D27 0.02641 -0.00017 -0.00055 -0.00055 -0.00110 0.02531 D28 0.00113 0.00002 -0.00012 -0.00003 -0.00015 0.00098 D29 -3.13505 -0.00018 -0.00049 -0.00427 -0.00477 -3.13982 Item Value Threshold Converged? Maximum Force 0.009044 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.409346 0.001800 NO RMS Displacement 0.109707 0.001200 NO Predicted change in Energy=-7.642219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063225 0.172349 0.163224 2 1 0 -0.177105 0.177380 1.230909 3 1 0 0.930777 0.348207 -0.200803 4 6 0 -1.089957 -0.037126 -0.629127 5 1 0 -2.058074 -0.204633 -0.187816 6 6 0 -1.080269 -0.102515 -2.144122 7 1 0 -1.107446 -1.148617 -2.439031 8 1 0 -1.991398 0.351257 -2.520807 9 6 0 0.125863 0.593846 -2.804411 10 1 0 0.188450 1.609793 -2.427726 11 1 0 1.045402 0.094331 -2.509502 12 6 0 0.074079 0.634930 -4.319407 13 1 0 0.703203 1.389591 -4.760718 14 6 0 -0.620698 -0.149509 -5.111758 15 1 0 -0.568115 -0.048370 -6.179443 16 1 0 -1.269996 -0.922410 -4.747730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073753 0.000000 3 H 1.073071 1.818347 0.000000 4 C 1.313728 2.083038 2.101264 0.000000 5 H 2.060284 2.386788 3.039577 1.077062 0.000000 6 C 2.536489 3.504980 2.832656 1.516437 2.189444 7 H 3.099529 4.011516 3.377054 2.124022 2.619688 8 H 3.309666 4.171003 3.731157 2.131172 2.399231 9 C 3.003377 4.068052 2.736238 2.570643 3.500532 10 H 2.973653 3.946017 2.664927 2.753476 3.654615 11 H 2.894583 3.936000 2.325442 2.848307 3.887309 12 C 4.508527 5.574805 4.216519 3.927443 4.724509 13 H 5.129746 6.176082 4.682850 4.724509 5.574731 14 C 5.314114 6.366558 5.174192 4.508527 5.129746 15 H 6.366558 7.424093 6.176413 5.574805 6.176082 16 H 5.174192 6.176413 5.208878 4.216519 4.682850 6 7 8 9 10 6 C 0.000000 7 H 1.087216 0.000000 8 H 1.085337 1.742894 0.000000 9 C 1.541316 2.165809 2.149901 0.000000 10 H 2.149901 3.047671 2.518792 1.085337 0.000000 11 H 2.165809 2.486894 3.047671 1.087216 1.742894 12 C 2.570643 2.848307 2.753476 1.516437 2.131172 13 H 3.500532 3.887309 3.654615 2.189444 2.399231 14 C 3.003377 2.894583 2.973653 2.536489 3.309666 15 H 4.068052 3.936000 3.946017 3.504980 4.171003 16 H 2.736238 2.325442 2.664927 2.832656 3.731157 11 12 13 14 15 11 H 0.000000 12 C 2.124022 0.000000 13 H 2.619688 1.077062 0.000000 14 C 3.099529 1.313728 2.060284 0.000000 15 H 4.011516 2.083038 2.386788 1.073753 0.000000 16 H 3.377054 2.101264 3.039577 1.073071 1.818347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279510 2.642314 -0.195623 2 1 0 -0.166289 3.708320 -0.134325 3 1 0 -1.233987 2.293552 -0.540326 4 6 0 0.701567 1.834123 0.136333 5 1 0 1.630694 2.260585 0.475326 6 6 0 0.701567 0.318932 0.074861 7 1 0 1.243353 0.015294 -0.817501 8 1 0 1.257627 -0.066722 0.923403 9 6 0 -0.701567 -0.318932 0.074861 10 1 0 -1.257627 0.066722 0.923403 11 1 0 -1.243353 -0.015294 -0.817501 12 6 0 -0.701567 -1.834123 0.136333 13 1 0 -1.630694 -2.260585 0.475326 14 6 0 0.279510 -2.642314 -0.195623 15 1 0 0.166289 -3.708320 -0.134325 16 1 0 1.233987 -2.293552 -0.540326 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3401122 1.6494862 1.4878875 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7607129367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.687602626 A.U. after 12 cycles Convg = 0.2316D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003294020 0.001558358 0.002132421 2 1 -0.000118648 0.000152981 -0.000186653 3 1 -0.000197656 -0.000086463 -0.000358039 4 6 -0.004315390 -0.001745690 -0.002407097 5 1 0.000461068 -0.000695696 0.000272837 6 6 0.001595828 0.000819040 -0.000273086 7 1 -0.000138923 0.000275700 -0.000040465 8 1 0.000338250 0.000252094 0.000344994 9 6 -0.001507223 -0.000972507 0.000273086 10 1 -0.000387445 -0.000166886 -0.000344994 11 1 -0.000169301 0.000258160 0.000040465 12 6 0.003669507 0.002864392 0.002407097 13 1 0.000371957 -0.000747144 -0.000272837 14 6 -0.002996587 -0.002073526 -0.002132421 15 1 -0.000073162 0.000179243 0.000186653 16 1 0.000173707 0.000127944 0.000358039 ------------------------------------------------------------------- Cartesian Forces: Max 0.004315390 RMS 0.001443296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003543907 RMS 0.000795172 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.25D+00 RLast= 4.19D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00057 0.00237 0.00302 0.01262 0.01303 Eigenvalues --- 0.02681 0.02681 0.02692 0.02723 0.03740 Eigenvalues --- 0.03758 0.05233 0.05708 0.09532 0.09890 Eigenvalues --- 0.12935 0.12973 0.15860 0.15998 0.16000 Eigenvalues --- 0.16000 0.16063 0.16562 0.21976 0.21980 Eigenvalues --- 0.22001 0.25550 0.28519 0.28519 0.36245 Eigenvalues --- 0.37002 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37445 0.43107 Eigenvalues --- 0.53930 0.719321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.03540413D-04. Quartic linear search produced a step of 1.28369. Iteration 1 RMS(Cart)= 0.16062803 RMS(Int)= 0.03784424 Iteration 2 RMS(Cart)= 0.07399246 RMS(Int)= 0.00236125 Iteration 3 RMS(Cart)= 0.00328496 RMS(Int)= 0.00005122 Iteration 4 RMS(Cart)= 0.00000575 RMS(Int)= 0.00005106 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02910 -0.00017 0.00063 -0.00041 0.00022 2.02932 R2 2.02781 -0.00008 0.00211 -0.00136 0.00076 2.02857 R3 2.48259 0.00354 0.00865 -0.00056 0.00809 2.49067 R4 2.03535 -0.00019 0.00216 -0.00072 0.00144 2.03680 R5 2.86565 -0.00058 -0.00620 -0.00351 -0.00972 2.85593 R6 2.05454 -0.00025 0.00276 0.00055 0.00331 2.05785 R7 2.05099 -0.00030 0.00054 0.00140 0.00194 2.05293 R8 2.91266 -0.00118 -0.00485 -0.00364 -0.00849 2.90417 R9 2.05099 -0.00030 0.00054 0.00140 0.00194 2.05293 R10 2.05454 -0.00025 0.00276 0.00055 0.00331 2.05785 R11 2.86565 -0.00058 -0.00620 -0.00351 -0.00972 2.85593 R12 2.03535 -0.00019 0.00216 -0.00072 0.00144 2.03680 R13 2.48259 0.00354 0.00865 -0.00056 0.00809 2.49067 R14 2.02910 -0.00017 0.00063 -0.00041 0.00022 2.02932 R15 2.02781 -0.00008 0.00211 -0.00136 0.00076 2.02857 A1 2.02061 0.00035 -0.01161 0.00136 -0.01026 2.01035 A2 2.11482 0.00013 0.00750 -0.00062 0.00688 2.12170 A3 2.14776 -0.00048 0.00413 -0.00074 0.00338 2.15113 A4 2.07163 0.00049 0.00169 -0.00246 -0.00080 2.07083 A5 2.21986 -0.00169 0.00167 0.00208 0.00372 2.22358 A6 1.99148 0.00120 -0.00344 0.00073 -0.00274 1.98874 A7 1.88843 0.00011 0.00413 -0.00756 -0.00336 1.88508 A8 1.90006 -0.00023 0.00377 -0.00477 -0.00118 1.89888 A9 1.99710 0.00012 0.00846 0.01051 0.01890 2.01600 A10 1.86205 0.00009 -0.01134 0.00135 -0.01002 1.85203 A11 1.91566 -0.00047 -0.00639 -0.00510 -0.01149 1.90417 A12 1.89585 0.00038 0.00010 0.00500 0.00495 1.90079 A13 1.89585 0.00038 0.00010 0.00500 0.00495 1.90079 A14 1.91566 -0.00047 -0.00639 -0.00510 -0.01149 1.90417 A15 1.99710 0.00012 0.00846 0.01051 0.01890 2.01600 A16 1.86205 0.00009 -0.01134 0.00135 -0.01002 1.85203 A17 1.90006 -0.00023 0.00377 -0.00477 -0.00118 1.89888 A18 1.88843 0.00011 0.00413 -0.00756 -0.00336 1.88508 A19 1.99148 0.00120 -0.00344 0.00073 -0.00274 1.98874 A20 2.21986 -0.00169 0.00167 0.00208 0.00372 2.22358 A21 2.07163 0.00049 0.00169 -0.00246 -0.00080 2.07083 A22 2.11482 0.00013 0.00750 -0.00062 0.00688 2.12170 A23 2.14776 -0.00048 0.00413 -0.00074 0.00338 2.15113 A24 2.02061 0.00035 -0.01161 0.00136 -0.01026 2.01035 D1 0.00098 -0.00006 -0.00019 0.00009 -0.00010 0.00088 D2 -3.11708 -0.00024 0.00452 -0.01925 -0.01473 -3.13181 D3 -3.13982 0.00005 -0.00612 0.00980 0.00368 -3.13614 D4 0.02531 -0.00012 -0.00141 -0.00955 -0.01096 0.01435 D5 1.76733 0.00048 0.14678 0.14497 0.29176 2.05908 D6 -2.49860 0.00053 0.13759 0.13999 0.27756 -2.22104 D7 -0.37410 0.00093 0.14621 0.15007 0.29629 -0.07781 D8 -1.35165 0.00032 0.15126 0.12642 0.27769 -1.07396 D9 0.66561 0.00036 0.14207 0.12144 0.26349 0.92910 D10 2.79011 0.00077 0.15069 0.13152 0.28222 3.07233 D11 -0.92571 -0.00009 0.06671 -0.05720 0.00948 -0.91623 D12 1.10407 -0.00003 0.04957 -0.05557 -0.00603 1.09804 D13 -3.05252 -0.00016 0.05609 -0.06189 -0.00593 -3.05844 D14 -3.05231 0.00004 0.06019 -0.05087 0.00938 -3.04293 D15 -1.02253 0.00011 0.04305 -0.04924 -0.00613 -1.02866 D16 1.10407 -0.00003 0.04957 -0.05557 -0.00603 1.09804 D17 1.20110 -0.00002 0.07733 -0.05250 0.02489 1.22598 D18 -3.05231 0.00004 0.06019 -0.05087 0.00938 -3.04293 D19 -0.92571 -0.00009 0.06671 -0.05720 0.00948 -0.91623 D20 2.79011 0.00077 0.15069 0.13152 0.28222 3.07233 D21 -0.37410 0.00093 0.14621 0.15007 0.29629 -0.07781 D22 0.66561 0.00036 0.14207 0.12144 0.26349 0.92910 D23 -2.49860 0.00053 0.13759 0.13999 0.27756 -2.22104 D24 -1.35165 0.00032 0.15126 0.12642 0.27769 -1.07396 D25 1.76733 0.00048 0.14678 0.14497 0.29176 2.05908 D26 -3.11708 -0.00024 0.00452 -0.01925 -0.01473 -3.13181 D27 0.02531 -0.00012 -0.00141 -0.00955 -0.01096 0.01435 D28 0.00098 -0.00006 -0.00019 0.00009 -0.00010 0.00088 D29 -3.13982 0.00005 -0.00612 0.00980 0.00368 -3.13614 Item Value Threshold Converged? Maximum Force 0.003544 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.856598 0.001800 NO RMS Displacement 0.228816 0.001200 NO Predicted change in Energy=-1.661747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135036 0.348243 0.169997 2 1 0 -0.250178 0.325269 1.237430 3 1 0 0.772179 0.801499 -0.181941 4 6 0 -1.055372 -0.145461 -0.633980 5 1 0 -1.941387 -0.579706 -0.200251 6 6 0 -1.024986 -0.193377 -2.144209 7 1 0 -1.044037 -1.238853 -2.448295 8 1 0 -1.940554 0.248692 -2.526961 9 6 0 0.176911 0.500538 -2.804324 10 1 0 0.251852 1.514478 -2.421572 11 1 0 1.091845 -0.005701 -2.500239 12 6 0 0.150608 0.550812 -4.314554 13 1 0 0.969682 1.101000 -4.748283 14 6 0 -0.737121 0.000629 -5.118530 15 1 0 -0.659654 0.088858 -6.185963 16 1 0 -1.583260 -0.558414 -4.766592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073871 0.000000 3 H 1.073471 1.812904 0.000000 4 C 1.318007 2.090956 2.107372 0.000000 5 H 2.064237 2.397101 3.044914 1.077827 0.000000 6 C 2.537895 3.507820 2.840788 1.511295 2.183579 7 H 3.193839 4.081820 3.549372 2.118342 2.508668 8 H 3.247059 4.127212 3.628173 2.126566 2.469783 9 C 2.994510 4.068033 2.705885 2.578029 3.526373 10 H 2.868103 3.880018 2.407286 2.767619 3.759012 11 H 2.959843 3.985063 2.475533 2.848333 3.849665 12 C 4.498202 5.570998 4.186608 3.935201 4.752052 13 H 5.096716 6.157805 4.580413 4.752052 5.655412 14 C 5.334029 6.382847 5.223916 4.498202 5.096716 15 H 6.382847 7.438435 6.213396 5.570998 6.157805 16 H 5.223916 6.213396 5.330712 4.186608 4.580413 6 7 8 9 10 6 C 0.000000 7 H 1.088968 0.000000 8 H 1.086365 1.738597 0.000000 9 C 1.536823 2.154751 2.150352 0.000000 10 H 2.150352 3.043168 2.533765 1.086365 0.000000 11 H 2.154751 2.466852 3.043168 1.088968 1.738597 12 C 2.578029 2.848333 2.767619 1.511295 2.126566 13 H 3.526373 3.849665 3.759012 2.183579 2.469783 14 C 2.994510 2.959843 2.868103 2.537895 3.247059 15 H 4.068033 3.985063 3.880018 3.507820 4.127212 16 H 2.705885 2.475533 2.407286 2.840788 3.628173 11 12 13 14 15 11 H 0.000000 12 C 2.118342 0.000000 13 H 2.508668 1.077827 0.000000 14 C 3.193839 1.318007 2.064237 0.000000 15 H 4.081820 2.090956 2.397101 1.073871 0.000000 16 H 3.549372 2.107372 3.044914 1.073471 1.812904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351741 2.643718 0.001039 2 1 0 0.242206 3.711323 -0.036637 3 1 0 1.363490 2.290200 0.062115 4 6 0 -0.693399 1.841372 -0.031570 5 1 0 -1.677154 2.276637 -0.098510 6 6 0 -0.693399 0.331140 0.025120 7 1 0 -1.233110 0.027897 0.921003 8 1 0 -1.265867 -0.050719 -0.815507 9 6 0 0.693399 -0.331140 0.025120 10 1 0 1.265867 0.050719 -0.815507 11 1 0 1.233110 -0.027897 0.921003 12 6 0 0.693399 -1.841372 -0.031570 13 1 0 1.677154 -2.276637 -0.098510 14 6 0 -0.351741 -2.643718 0.001039 15 1 0 -0.242206 -3.711323 -0.036637 16 1 0 -1.363490 -2.290200 0.062115 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4059363 1.6605361 1.4759186 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7667408649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.688734434 A.U. after 12 cycles Convg = 0.6102D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252909 0.000731569 -0.000794906 2 1 -0.001257259 -0.000581850 -0.000434419 3 1 -0.000552349 -0.000727636 -0.001222621 4 6 0.001272680 0.000828820 0.002800563 5 1 0.000796907 0.000008996 -0.000212026 6 6 -0.000672878 -0.002274216 -0.005252018 7 1 0.000079069 0.000872123 0.000051977 8 1 -0.000340607 0.000898825 0.001297612 9 6 0.002305968 -0.000554379 0.005252018 10 1 -0.000608102 0.000744387 -0.001297612 11 1 -0.000794815 0.000367586 -0.000051977 12 6 -0.001354119 -0.000687763 -0.002800563 13 1 -0.000406245 -0.000685644 0.000212026 14 6 -0.000760012 0.000146759 0.000794906 15 1 0.001132526 0.000797893 0.000434419 16 1 0.000906326 0.000114530 0.001222621 ------------------------------------------------------------------- Cartesian Forces: Max 0.005252018 RMS 0.001487224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003144258 RMS 0.001032204 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 6.81D-01 RLast= 9.78D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00164 0.00237 0.00325 0.01263 0.01302 Eigenvalues --- 0.02676 0.02681 0.02681 0.02749 0.03614 Eigenvalues --- 0.03687 0.05206 0.05698 0.09715 0.10055 Eigenvalues --- 0.12944 0.13095 0.15526 0.16000 0.16000 Eigenvalues --- 0.16000 0.16064 0.16587 0.21645 0.21981 Eigenvalues --- 0.22000 0.25971 0.28469 0.28519 0.35860 Eigenvalues --- 0.37005 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37404 0.42558 Eigenvalues --- 0.53930 0.735431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.56794035D-04. Quartic linear search produced a step of -0.01912. Iteration 1 RMS(Cart)= 0.03071766 RMS(Int)= 0.00037685 Iteration 2 RMS(Cart)= 0.00049410 RMS(Int)= 0.00001301 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02932 -0.00028 0.00000 -0.00050 -0.00050 2.02882 R2 2.02857 -0.00037 -0.00001 -0.00116 -0.00117 2.02740 R3 2.49067 -0.00280 -0.00015 0.00017 0.00001 2.49068 R4 2.03680 -0.00074 -0.00003 -0.00126 -0.00128 2.03551 R5 2.85593 0.00013 0.00019 0.00289 0.00308 2.85901 R6 2.05785 -0.00085 -0.00006 -0.00218 -0.00224 2.05561 R7 2.05293 0.00020 -0.00004 0.00024 0.00021 2.05314 R8 2.90417 -0.00118 0.00016 -0.00303 -0.00287 2.90130 R9 2.05293 0.00020 -0.00004 0.00024 0.00021 2.05314 R10 2.05785 -0.00085 -0.00006 -0.00218 -0.00224 2.05561 R11 2.85593 0.00013 0.00019 0.00289 0.00308 2.85901 R12 2.03680 -0.00074 -0.00003 -0.00126 -0.00128 2.03551 R13 2.49067 -0.00280 -0.00015 0.00017 0.00001 2.49068 R14 2.02932 -0.00028 0.00000 -0.00050 -0.00050 2.02882 R15 2.02857 -0.00037 -0.00001 -0.00116 -0.00117 2.02740 A1 2.01035 0.00193 0.00020 0.00638 0.00655 2.01690 A2 2.12170 -0.00095 -0.00013 -0.00355 -0.00371 2.11799 A3 2.15113 -0.00098 -0.00006 -0.00278 -0.00288 2.14825 A4 2.07083 0.00072 0.00002 -0.00049 -0.00048 2.07035 A5 2.22358 -0.00161 -0.00007 -0.00152 -0.00161 2.22198 A6 1.98874 0.00089 0.00005 0.00195 0.00199 1.99073 A7 1.88508 0.00108 0.00006 0.00470 0.00478 1.88986 A8 1.89888 0.00022 0.00002 -0.00632 -0.00630 1.89258 A9 2.01600 -0.00314 -0.00036 -0.00497 -0.00534 2.01066 A10 1.85203 -0.00008 0.00019 0.00309 0.00328 1.85532 A11 1.90417 0.00070 0.00022 0.00192 0.00214 1.90631 A12 1.90079 0.00143 -0.00009 0.00224 0.00211 1.90290 A13 1.90079 0.00143 -0.00009 0.00224 0.00211 1.90290 A14 1.90417 0.00070 0.00022 0.00192 0.00214 1.90631 A15 2.01600 -0.00314 -0.00036 -0.00497 -0.00534 2.01066 A16 1.85203 -0.00008 0.00019 0.00309 0.00328 1.85532 A17 1.89888 0.00022 0.00002 -0.00632 -0.00630 1.89258 A18 1.88508 0.00108 0.00006 0.00470 0.00478 1.88986 A19 1.98874 0.00089 0.00005 0.00195 0.00199 1.99073 A20 2.22358 -0.00161 -0.00007 -0.00152 -0.00161 2.22198 A21 2.07083 0.00072 0.00002 -0.00049 -0.00048 2.07035 A22 2.12170 -0.00095 -0.00013 -0.00355 -0.00371 2.11799 A23 2.15113 -0.00098 -0.00006 -0.00278 -0.00288 2.14825 A24 2.01035 0.00193 0.00020 0.00638 0.00655 2.01690 D1 0.00088 -0.00006 0.00000 -0.00463 -0.00462 -0.00374 D2 -3.13181 -0.00005 0.00028 0.00490 0.00518 -3.12663 D3 -3.13614 -0.00031 -0.00007 -0.02000 -0.02007 3.12697 D4 0.01435 -0.00030 0.00021 -0.01048 -0.01027 0.00408 D5 2.05908 -0.00026 -0.00558 0.03709 0.03151 2.09060 D6 -2.22104 0.00033 -0.00531 0.03994 0.03461 -2.18643 D7 -0.07781 0.00015 -0.00566 0.03438 0.02873 -0.04909 D8 -1.07396 -0.00025 -0.00531 0.04625 0.04094 -1.03302 D9 0.92910 0.00034 -0.00504 0.04910 0.04404 0.97314 D10 3.07233 0.00017 -0.00540 0.04354 0.03816 3.11048 D11 -0.91623 -0.00076 -0.00018 -0.05725 -0.05744 -0.97367 D12 1.09804 0.00031 0.00012 -0.05131 -0.05119 1.04685 D13 -3.05844 0.00006 0.00011 -0.04714 -0.04703 -3.10547 D14 -3.04293 -0.00051 -0.00018 -0.06142 -0.06160 -3.10453 D15 -1.02866 0.00056 0.00012 -0.05548 -0.05536 -1.08402 D16 1.09804 0.00031 0.00012 -0.05131 -0.05119 1.04685 D17 1.22598 -0.00158 -0.00048 -0.06736 -0.06785 1.15814 D18 -3.04293 -0.00051 -0.00018 -0.06142 -0.06160 -3.10453 D19 -0.91623 -0.00076 -0.00018 -0.05725 -0.05744 -0.97367 D20 3.07233 0.00017 -0.00540 0.04354 0.03816 3.11048 D21 -0.07781 0.00015 -0.00566 0.03438 0.02873 -0.04909 D22 0.92910 0.00034 -0.00504 0.04910 0.04404 0.97314 D23 -2.22104 0.00033 -0.00531 0.03994 0.03461 -2.18643 D24 -1.07396 -0.00025 -0.00531 0.04625 0.04094 -1.03302 D25 2.05908 -0.00026 -0.00558 0.03709 0.03151 2.09060 D26 -3.13181 -0.00005 0.00028 0.00490 0.00518 -3.12663 D27 0.01435 -0.00030 0.00021 -0.01048 -0.01027 0.00408 D28 0.00088 -0.00006 0.00000 -0.00463 -0.00462 -0.00374 D29 -3.13614 -0.00031 -0.00007 -0.02000 -0.02007 3.12697 Item Value Threshold Converged? Maximum Force 0.003144 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.078850 0.001800 NO RMS Displacement 0.030750 0.001200 NO Predicted change in Energy=-1.855910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129577 0.341222 0.165394 2 1 0 -0.232027 0.291717 1.232953 3 1 0 0.767551 0.808328 -0.192355 4 6 0 -1.050768 -0.155610 -0.635683 5 1 0 -1.918004 -0.621432 -0.198467 6 6 0 -1.036412 -0.175867 -2.148404 7 1 0 -1.072077 -1.212498 -2.476115 8 1 0 -1.950636 0.288956 -2.506959 9 6 0 0.167460 0.519188 -2.800129 10 1 0 0.222023 1.543341 -2.441574 11 1 0 1.083041 0.031760 -2.472418 12 6 0 0.157094 0.541749 -4.312850 13 1 0 0.994126 1.059887 -4.750066 14 6 0 -0.733770 -0.007609 -5.113928 15 1 0 -0.639672 0.056363 -6.181486 16 1 0 -1.586860 -0.550992 -4.756179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073605 0.000000 3 H 1.072852 1.815915 0.000000 4 C 1.318013 2.088597 2.105232 0.000000 5 H 2.063388 2.392764 3.042443 1.077147 0.000000 6 C 2.538384 3.507028 2.837085 1.512925 2.185860 7 H 3.206232 4.089685 3.561394 2.122417 2.500526 8 H 3.234263 4.115891 3.607725 2.123458 2.481734 9 C 2.985671 4.059197 2.691505 2.573764 3.524034 10 H 2.892231 3.908308 2.428340 2.787055 3.781202 11 H 2.919634 3.940401 2.429255 2.821674 3.821490 12 C 4.491889 5.565057 4.173992 3.932785 4.752596 13 H 5.093225 6.155489 4.570268 4.752596 5.659009 14 C 5.325220 6.373714 5.209760 4.491889 5.093225 15 H 6.373714 7.429365 6.198018 5.565057 6.155489 16 H 5.209760 6.198018 5.312202 4.173992 4.570268 6 7 8 9 10 6 C 0.000000 7 H 1.087782 0.000000 8 H 1.086475 1.739880 0.000000 9 C 1.535303 2.154106 2.150648 0.000000 10 H 2.150648 3.044755 2.509622 1.086475 0.000000 11 H 2.154106 2.488518 3.044755 1.087782 1.739880 12 C 2.573764 2.821674 2.787055 1.512925 2.123458 13 H 3.524034 3.821490 3.781202 2.185860 2.481734 14 C 2.985671 2.919634 2.892231 2.538384 3.234263 15 H 4.059197 3.940401 3.908308 3.507028 4.115891 16 H 2.691505 2.429255 2.428340 2.837085 3.607725 11 12 13 14 15 11 H 0.000000 12 C 2.122417 0.000000 13 H 2.500526 1.077147 0.000000 14 C 3.206232 1.318013 2.063388 0.000000 15 H 4.089685 2.088597 2.392764 1.073605 0.000000 16 H 3.561394 2.105232 3.042443 1.072852 1.815915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352851 2.639127 0.010060 2 1 0 0.240999 3.706857 0.001708 3 1 0 1.362794 2.279839 0.054098 4 6 0 -0.694559 1.839644 -0.020266 5 1 0 -1.677851 2.278357 -0.050471 6 6 0 -0.694559 0.326921 0.004455 7 1 0 -1.244259 0.000047 0.884371 8 1 0 -1.254433 -0.030782 -0.855206 9 6 0 0.694559 -0.326921 0.004455 10 1 0 1.254433 0.030782 -0.855206 11 1 0 1.244259 -0.000047 0.884371 12 6 0 0.694559 -1.839644 -0.020266 13 1 0 1.677851 -2.278357 -0.050471 14 6 0 -0.352851 -2.639127 0.010060 15 1 0 -0.240999 -3.706857 0.001708 16 1 0 -1.362794 -2.279839 0.054098 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3932652 1.6660022 1.4796320 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9047215602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.688961631 A.U. after 10 cycles Convg = 0.4087D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152041 -0.000663286 -0.001139800 2 1 -0.000812530 -0.000059077 -0.000213490 3 1 -0.000477360 0.000243197 -0.000710898 4 6 0.002102874 -0.000460679 0.001987384 5 1 -0.000090507 0.000560277 -0.000201397 6 6 -0.000970758 -0.000643354 -0.002671554 7 1 0.000237412 0.000288941 0.000391947 8 1 -0.000223580 0.000510841 0.000408333 9 6 0.001042540 0.000519024 0.002671554 10 1 -0.000330611 0.000449046 -0.000408333 11 1 -0.000368936 -0.000061134 -0.000391947 12 6 -0.000652478 -0.002051482 -0.001987384 13 1 -0.000439961 0.000358520 0.000201397 14 6 0.000650443 -0.000199972 0.001139800 15 1 0.000457427 0.000674133 0.000213490 16 1 0.000028065 0.000535004 0.000710898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671554 RMS 0.000945938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002443020 RMS 0.000693935 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.22D+00 RLast= 2.17D-01 DXMaxT set to 6.50D-01 Eigenvalues --- 0.00152 0.00237 0.00328 0.01262 0.01469 Eigenvalues --- 0.02638 0.02681 0.02682 0.03228 0.03651 Eigenvalues --- 0.04071 0.05120 0.05209 0.09668 0.09931 Eigenvalues --- 0.12973 0.13061 0.13688 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.16096 0.21576 0.21982 Eigenvalues --- 0.22000 0.24084 0.28297 0.28519 0.33655 Eigenvalues --- 0.37009 0.37191 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37345 0.40200 Eigenvalues --- 0.53930 0.671651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.23772300D-04. Quartic linear search produced a step of 0.36769. Iteration 1 RMS(Cart)= 0.02449299 RMS(Int)= 0.00033192 Iteration 2 RMS(Cart)= 0.00047987 RMS(Int)= 0.00004053 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00004053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02882 -0.00013 -0.00018 -0.00044 -0.00062 2.02820 R2 2.02740 -0.00006 -0.00043 -0.00069 -0.00112 2.02628 R3 2.49068 -0.00244 0.00000 -0.00187 -0.00186 2.48882 R4 2.03551 -0.00025 -0.00047 -0.00080 -0.00127 2.03424 R5 2.85901 -0.00029 0.00113 0.00244 0.00358 2.86259 R6 2.05561 -0.00040 -0.00082 -0.00239 -0.00321 2.05239 R7 2.05314 0.00027 0.00008 0.00054 0.00062 2.05376 R8 2.90130 -0.00051 -0.00106 -0.00178 -0.00283 2.89847 R9 2.05314 0.00027 0.00008 0.00054 0.00062 2.05376 R10 2.05561 -0.00040 -0.00082 -0.00239 -0.00321 2.05239 R11 2.85901 -0.00029 0.00113 0.00244 0.00358 2.86259 R12 2.03551 -0.00025 -0.00047 -0.00080 -0.00127 2.03424 R13 2.49068 -0.00244 0.00000 -0.00187 -0.00186 2.48882 R14 2.02882 -0.00013 -0.00018 -0.00044 -0.00062 2.02820 R15 2.02740 -0.00006 -0.00043 -0.00069 -0.00112 2.02628 A1 2.01690 0.00104 0.00241 0.00698 0.00934 2.02624 A2 2.11799 -0.00051 -0.00136 -0.00388 -0.00529 2.11270 A3 2.14825 -0.00052 -0.00106 -0.00291 -0.00401 2.14424 A4 2.07035 0.00068 -0.00018 0.00176 0.00147 2.07182 A5 2.22198 -0.00113 -0.00059 -0.00339 -0.00410 2.21788 A6 1.99073 0.00046 0.00073 0.00211 0.00272 1.99344 A7 1.88986 0.00039 0.00176 0.00098 0.00275 1.89260 A8 1.89258 0.00039 -0.00232 -0.00199 -0.00432 1.88826 A9 2.01066 -0.00186 -0.00196 -0.00757 -0.00955 2.00111 A10 1.85532 0.00001 0.00121 0.00551 0.00671 1.86202 A11 1.90631 0.00052 0.00079 0.00203 0.00281 1.90912 A12 1.90290 0.00068 0.00078 0.00206 0.00277 1.90568 A13 1.90290 0.00068 0.00078 0.00206 0.00277 1.90568 A14 1.90631 0.00052 0.00079 0.00203 0.00281 1.90912 A15 2.01066 -0.00186 -0.00196 -0.00757 -0.00955 2.00111 A16 1.85532 0.00001 0.00121 0.00551 0.00671 1.86202 A17 1.89258 0.00039 -0.00232 -0.00199 -0.00432 1.88826 A18 1.88986 0.00039 0.00176 0.00098 0.00275 1.89260 A19 1.99073 0.00046 0.00073 0.00211 0.00272 1.99344 A20 2.22198 -0.00113 -0.00059 -0.00339 -0.00410 2.21788 A21 2.07035 0.00068 -0.00018 0.00176 0.00147 2.07182 A22 2.11799 -0.00051 -0.00136 -0.00388 -0.00529 2.11270 A23 2.14825 -0.00052 -0.00106 -0.00291 -0.00401 2.14424 A24 2.01690 0.00104 0.00241 0.00698 0.00934 2.02624 D1 -0.00374 -0.00007 -0.00170 0.00523 0.00352 -0.00022 D2 -3.12663 -0.00049 0.00190 -0.02821 -0.02630 3.13025 D3 3.12697 0.00059 -0.00738 0.02764 0.02025 -3.13596 D4 0.00408 0.00016 -0.00378 -0.00580 -0.00957 -0.00549 D5 2.09060 0.00001 0.01159 0.03363 0.04523 2.13582 D6 -2.18643 0.00043 0.01273 0.03959 0.05229 -2.13414 D7 -0.04909 0.00033 0.01056 0.03548 0.04607 -0.00302 D8 -1.03302 -0.00040 0.01505 0.00149 0.01655 -1.01647 D9 0.97314 0.00002 0.01619 0.00744 0.02361 0.99675 D10 3.11048 -0.00008 0.01403 0.00334 0.01739 3.12787 D11 -0.97367 -0.00047 -0.02112 -0.01842 -0.03954 -1.01321 D12 1.04685 0.00021 -0.01882 -0.00958 -0.02840 1.01845 D13 -3.10547 -0.00020 -0.01729 -0.01208 -0.02937 -3.13484 D14 -3.10453 -0.00006 -0.02265 -0.01592 -0.03857 3.14008 D15 -1.08402 0.00062 -0.02035 -0.00708 -0.02742 -1.11144 D16 1.04685 0.00021 -0.01882 -0.00958 -0.02840 1.01845 D17 1.15814 -0.00073 -0.02495 -0.02475 -0.04972 1.10842 D18 -3.10453 -0.00006 -0.02265 -0.01592 -0.03857 3.14008 D19 -0.97367 -0.00047 -0.02112 -0.01842 -0.03954 -1.01321 D20 3.11048 -0.00008 0.01403 0.00334 0.01739 3.12787 D21 -0.04909 0.00033 0.01056 0.03548 0.04607 -0.00302 D22 0.97314 0.00002 0.01619 0.00744 0.02361 0.99675 D23 -2.18643 0.00043 0.01273 0.03959 0.05229 -2.13414 D24 -1.03302 -0.00040 0.01505 0.00149 0.01655 -1.01647 D25 2.09060 0.00001 0.01159 0.03363 0.04523 2.13582 D26 -3.12663 -0.00049 0.00190 -0.02821 -0.02630 3.13025 D27 0.00408 0.00016 -0.00378 -0.00580 -0.00957 -0.00549 D28 -0.00374 -0.00007 -0.00170 0.00523 0.00352 -0.00022 D29 3.12697 0.00059 -0.00738 0.02764 0.02025 -3.13596 Item Value Threshold Converged? Maximum Force 0.002443 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.070722 0.001800 NO RMS Displacement 0.024558 0.001200 NO Predicted change in Energy=-1.322416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131534 0.346918 0.154954 2 1 0 -0.237355 0.301855 1.222050 3 1 0 0.744981 0.844083 -0.211503 4 6 0 -1.040173 -0.178539 -0.640553 5 1 0 -1.897607 -0.658056 -0.200472 6 6 0 -1.035948 -0.181463 -2.155362 7 1 0 -1.079327 -1.211497 -2.497003 8 1 0 -1.948193 0.299663 -2.498094 9 6 0 0.172074 0.515989 -2.793171 10 1 0 0.211529 1.546579 -2.450440 11 1 0 1.085800 0.038539 -2.451531 12 6 0 0.171654 0.521110 -4.307980 13 1 0 1.015645 1.023911 -4.748062 14 6 0 -0.737725 -0.003066 -5.103487 15 1 0 -0.645789 0.066046 -6.170583 16 1 0 -1.606540 -0.513568 -4.737030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073277 0.000000 3 H 1.072260 1.820458 0.000000 4 C 1.317028 2.084367 2.101574 0.000000 5 H 2.062841 2.387768 3.039706 1.076476 0.000000 6 C 2.536673 3.504035 2.828788 1.514818 2.188880 7 H 3.218671 4.102500 3.574496 2.124839 2.499987 8 H 3.215765 4.094685 3.574643 2.122176 2.489749 9 C 2.968536 4.041718 2.664747 2.566257 3.519098 10 H 2.888763 3.903590 2.406431 2.796155 3.790940 11 H 2.893226 3.913473 2.404742 2.801165 3.801740 12 C 4.476611 5.549468 4.148993 3.925310 4.748042 13 H 5.080738 6.142769 4.548182 4.748042 5.656556 14 C 5.304824 6.352619 5.181466 4.476611 5.080738 15 H 6.352619 7.407662 6.168486 5.549468 6.142769 16 H 5.181466 6.168486 5.277619 4.148993 4.548182 6 7 8 9 10 6 C 0.000000 7 H 1.086081 0.000000 8 H 1.086802 1.743139 0.000000 9 C 1.533804 2.153585 2.151604 0.000000 10 H 2.151604 3.045565 2.494288 1.086802 0.000000 11 H 2.153585 2.500487 3.045565 1.086081 1.743139 12 C 2.566257 2.801165 2.796155 1.514818 2.122176 13 H 3.519098 3.801740 3.790940 2.188880 2.489749 14 C 2.968536 2.893226 2.888763 2.536673 3.215765 15 H 4.041718 3.913473 3.903590 3.504035 4.094685 16 H 2.664747 2.404742 2.406431 2.828788 3.574643 11 12 13 14 15 11 H 0.000000 12 C 2.124839 0.000000 13 H 2.499987 1.076476 0.000000 14 C 3.218671 1.317028 2.062841 0.000000 15 H 4.102500 2.084367 2.387768 1.073277 0.000000 16 H 3.574496 2.101574 3.039706 1.072260 1.820458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353798 2.628710 -0.001138 2 1 0 0.241171 3.695971 -0.015023 3 1 0 1.360932 2.260792 0.006561 4 6 0 -0.696988 1.834727 -0.000399 5 1 0 -1.678667 2.276232 -0.013842 6 6 0 -0.696988 0.319916 0.004246 7 1 0 -1.250068 -0.020923 0.874593 8 1 0 -1.246950 -0.022018 -0.868543 9 6 0 0.696988 -0.319916 0.004246 10 1 0 1.246950 0.022018 -0.868543 11 1 0 1.250068 0.020923 0.874593 12 6 0 0.696988 -1.834727 -0.000399 13 1 0 1.678667 -2.276232 -0.013842 14 6 0 -0.353798 -2.628710 -0.001138 15 1 0 -0.241171 -3.695971 -0.015023 16 1 0 -1.360932 -2.260792 0.006561 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3549618 1.6782918 1.4885677 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2253570416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.689050797 A.U. after 10 cycles Convg = 0.9355D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898175 -0.000205118 -0.000594855 2 1 0.000349110 -0.000164937 0.000100836 3 1 0.000234891 0.000001050 0.000170492 4 6 0.000134497 0.000846535 0.000109355 5 1 -0.000073970 -0.000412168 -0.000055874 6 6 -0.000136977 0.000256664 0.001108651 7 1 0.000120648 -0.000404958 -0.000037439 8 1 0.000026467 -0.000057658 -0.000001824 9 6 -0.000153789 0.000246958 -0.001108651 10 1 0.000036699 -0.000051750 0.000001824 11 1 0.000290380 -0.000306964 0.000037439 12 6 -0.000800369 0.000306790 -0.000109355 13 1 0.000393933 -0.000142024 0.000055874 14 6 0.000626725 0.000675284 0.000594855 15 1 -0.000031715 -0.000384807 -0.000100836 16 1 -0.000118355 -0.000202897 -0.000170492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108651 RMS 0.000401508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000637959 RMS 0.000245897 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 6.74D-01 RLast= 1.76D-01 DXMaxT set to 6.50D-01 Eigenvalues --- 0.00136 0.00237 0.00327 0.01261 0.01621 Eigenvalues --- 0.02681 0.02681 0.02735 0.03569 0.03718 Eigenvalues --- 0.04088 0.05105 0.05219 0.09578 0.09841 Eigenvalues --- 0.12878 0.12997 0.14568 0.15972 0.15999 Eigenvalues --- 0.16000 0.16000 0.16085 0.21745 0.21985 Eigenvalues --- 0.22000 0.24553 0.28519 0.28706 0.34190 Eigenvalues --- 0.37005 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37367 0.39864 Eigenvalues --- 0.53930 0.650731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.66633798D-05. Quartic linear search produced a step of -0.23752. Iteration 1 RMS(Cart)= 0.01156750 RMS(Int)= 0.00010335 Iteration 2 RMS(Cart)= 0.00010882 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02820 0.00007 0.00015 0.00007 0.00021 2.02841 R2 2.02628 0.00013 0.00027 0.00020 0.00046 2.02674 R3 2.48882 -0.00056 0.00044 -0.00174 -0.00130 2.48753 R4 2.03424 0.00022 0.00030 0.00035 0.00065 2.03490 R5 2.86259 -0.00027 -0.00085 -0.00070 -0.00155 2.86104 R6 2.05239 0.00039 0.00076 0.00037 0.00113 2.05353 R7 2.05376 -0.00005 -0.00015 0.00032 0.00018 2.05393 R8 2.89847 0.00059 0.00067 0.00065 0.00132 2.89979 R9 2.05376 -0.00005 -0.00015 0.00032 0.00018 2.05393 R10 2.05239 0.00039 0.00076 0.00037 0.00113 2.05353 R11 2.86259 -0.00027 -0.00085 -0.00070 -0.00155 2.86104 R12 2.03424 0.00022 0.00030 0.00035 0.00065 2.03490 R13 2.48882 -0.00056 0.00044 -0.00174 -0.00130 2.48753 R14 2.02820 0.00007 0.00015 0.00007 0.00021 2.02841 R15 2.02628 0.00013 0.00027 0.00020 0.00046 2.02674 A1 2.02624 -0.00031 -0.00222 0.00009 -0.00213 2.02411 A2 2.11270 0.00016 0.00126 -0.00015 0.00111 2.11381 A3 2.14424 0.00015 0.00095 0.00007 0.00103 2.14527 A4 2.07182 0.00010 -0.00035 0.00127 0.00092 2.07274 A5 2.21788 0.00014 0.00097 -0.00020 0.00078 2.21866 A6 1.99344 -0.00023 -0.00065 -0.00102 -0.00166 1.99179 A7 1.89260 -0.00027 -0.00065 -0.00187 -0.00252 1.89008 A8 1.88826 -0.00015 0.00103 0.00019 0.00122 1.88948 A9 2.00111 0.00064 0.00227 0.00015 0.00242 2.00352 A10 1.86202 0.00012 -0.00159 0.00156 -0.00003 1.86200 A11 1.90912 -0.00025 -0.00067 -0.00168 -0.00235 1.90677 A12 1.90568 -0.00011 -0.00066 0.00177 0.00112 1.90680 A13 1.90568 -0.00011 -0.00066 0.00177 0.00112 1.90680 A14 1.90912 -0.00025 -0.00067 -0.00168 -0.00235 1.90677 A15 2.00111 0.00064 0.00227 0.00015 0.00242 2.00352 A16 1.86202 0.00012 -0.00159 0.00156 -0.00003 1.86200 A17 1.88826 -0.00015 0.00103 0.00019 0.00122 1.88948 A18 1.89260 -0.00027 -0.00065 -0.00187 -0.00252 1.89008 A19 1.99344 -0.00023 -0.00065 -0.00102 -0.00166 1.99179 A20 2.21788 0.00014 0.00097 -0.00020 0.00078 2.21866 A21 2.07182 0.00010 -0.00035 0.00127 0.00092 2.07274 A22 2.11270 0.00016 0.00126 -0.00015 0.00111 2.11381 A23 2.14424 0.00015 0.00095 0.00007 0.00103 2.14527 A24 2.02624 -0.00031 -0.00222 0.00009 -0.00213 2.02411 D1 -0.00022 0.00013 -0.00084 0.00110 0.00026 0.00004 D2 3.13025 0.00042 0.00625 0.00717 0.01342 -3.13952 D3 -3.13596 -0.00024 -0.00481 -0.00228 -0.00709 3.14014 D4 -0.00549 0.00004 0.00227 0.00379 0.00606 0.00057 D5 2.13582 -0.00012 -0.01074 0.01726 0.00651 2.14234 D6 -2.13414 -0.00021 -0.01242 0.01822 0.00581 -2.12834 D7 -0.00302 -0.00003 -0.01094 0.02076 0.00981 0.00679 D8 -1.01647 0.00016 -0.00393 0.02310 0.01916 -0.99731 D9 0.99675 0.00007 -0.00561 0.02406 0.01846 1.01521 D10 3.12787 0.00025 -0.00413 0.02660 0.02246 -3.13285 D11 -1.01321 -0.00002 0.00939 -0.01612 -0.00672 -1.01994 D12 1.01845 -0.00008 0.00674 -0.01419 -0.00745 1.01101 D13 -3.13484 -0.00018 0.00698 -0.01781 -0.01083 3.13751 D14 3.14008 0.00008 0.00916 -0.01250 -0.00334 3.13675 D15 -1.11144 0.00002 0.00651 -0.01057 -0.00406 -1.11550 D16 1.01845 -0.00008 0.00674 -0.01419 -0.00745 1.01101 D17 1.10842 0.00014 0.01181 -0.01443 -0.00261 1.10580 D18 3.14008 0.00008 0.00916 -0.01250 -0.00334 3.13675 D19 -1.01321 -0.00002 0.00939 -0.01612 -0.00672 -1.01994 D20 3.12787 0.00025 -0.00413 0.02660 0.02246 -3.13285 D21 -0.00302 -0.00003 -0.01094 0.02076 0.00981 0.00679 D22 0.99675 0.00007 -0.00561 0.02406 0.01846 1.01521 D23 -2.13414 -0.00021 -0.01242 0.01822 0.00581 -2.12834 D24 -1.01647 0.00016 -0.00393 0.02310 0.01916 -0.99731 D25 2.13582 -0.00012 -0.01074 0.01726 0.00651 2.14234 D26 3.13025 0.00042 0.00625 0.00717 0.01342 -3.13952 D27 -0.00549 0.00004 0.00227 0.00379 0.00606 0.00057 D28 -0.00022 0.00013 -0.00084 0.00110 0.00026 0.00004 D29 -3.13596 -0.00024 -0.00481 -0.00228 -0.00709 3.14014 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.038420 0.001800 NO RMS Displacement 0.011560 0.001200 NO Predicted change in Energy=-2.297820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133520 0.349085 0.156367 2 1 0 -0.229826 0.288226 1.223695 3 1 0 0.736313 0.859573 -0.208408 4 6 0 -1.039149 -0.179273 -0.639515 5 1 0 -1.886507 -0.678387 -0.200862 6 6 0 -1.038696 -0.175770 -2.153507 7 1 0 -1.081920 -1.205827 -2.496998 8 1 0 -1.952342 0.305055 -2.493212 9 6 0 0.168517 0.521215 -2.795026 10 1 0 0.208934 1.552868 -2.455322 11 1 0 1.082186 0.043620 -2.451535 12 6 0 0.171778 0.519856 -4.309018 13 1 0 1.027702 1.004132 -4.747671 14 6 0 -0.738608 -0.000263 -5.104901 15 1 0 -0.637750 0.052711 -6.172228 16 1 0 -1.615620 -0.498316 -4.740125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073390 0.000000 3 H 1.072506 1.819555 0.000000 4 C 1.316342 2.084493 2.101742 0.000000 5 H 2.063074 2.389204 3.040487 1.076822 0.000000 6 C 2.535811 3.503578 2.829488 1.513996 2.187288 7 H 3.218317 4.099002 3.579035 2.122707 2.489537 8 H 3.214082 4.096674 3.571650 2.122425 2.495267 9 C 2.971797 4.045130 2.669732 2.568145 3.520207 10 H 2.896082 3.914970 2.409856 2.802710 3.801574 11 H 2.893511 3.910054 2.411851 2.798778 3.794727 12 C 4.479067 5.552103 4.153205 3.926879 4.748607 13 H 5.082039 6.144193 4.550902 4.748607 5.656585 14 C 5.307459 6.355565 5.185590 4.479067 5.082039 15 H 6.355565 7.410907 6.173023 5.552103 6.144193 16 H 5.185590 6.173023 5.283172 4.153205 4.550902 6 7 8 9 10 6 C 0.000000 7 H 1.086680 0.000000 8 H 1.086895 1.743678 0.000000 9 C 1.534503 2.152926 2.153105 0.000000 10 H 2.153105 3.046054 2.495915 1.086895 0.000000 11 H 2.152926 2.499308 3.046054 1.086680 1.743678 12 C 2.568145 2.798778 2.802710 1.513996 2.122425 13 H 3.520207 3.794727 3.801574 2.187288 2.495267 14 C 2.971797 2.893511 2.896082 2.535811 3.214082 15 H 4.045130 3.910054 3.914970 3.503578 4.096674 16 H 2.669732 2.411851 2.409856 2.829488 3.571650 11 12 13 14 15 11 H 0.000000 12 C 2.122707 0.000000 13 H 2.489537 1.076822 0.000000 14 C 3.218317 1.316342 2.063074 0.000000 15 H 4.099002 2.084493 2.389204 1.073390 0.000000 16 H 3.579035 2.101742 3.040487 1.072506 1.819555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353073 2.630137 0.002263 2 1 0 -0.240752 3.697624 -0.002289 3 1 0 -1.361097 2.263933 0.009442 4 6 0 0.696530 1.835740 -0.002494 5 1 0 1.679298 2.275785 -0.011060 6 6 0 0.696530 0.321746 0.000314 7 1 0 1.249478 -0.020962 -0.870131 8 1 0 1.247839 -0.017178 0.873543 9 6 0 -0.696530 -0.321746 0.000314 10 1 0 -1.247839 0.017178 0.873543 11 1 0 -1.249478 0.020962 -0.870131 12 6 0 -0.696530 -1.835740 -0.002494 13 1 0 -1.679298 -2.275785 -0.011060 14 6 0 0.353073 -2.630137 0.002263 15 1 0 0.240752 -3.697624 -0.002289 16 1 0 1.361097 -2.263933 0.009442 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3654573 1.6763260 1.4872113 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1940792392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.689068921 A.U. after 12 cycles Convg = 0.5899D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142933 -0.000020535 0.000114978 2 1 0.000006855 0.000095315 0.000021382 3 1 -0.000009931 0.000030480 0.000009101 4 6 -0.000039621 -0.000277586 -0.000063337 5 1 -0.000034731 0.000090010 -0.000016755 6 6 -0.000251545 0.000112424 0.000034325 7 1 0.000026827 -0.000016885 -0.000004073 8 1 0.000064762 -0.000067754 -0.000051596 9 6 0.000028411 0.000274056 -0.000034325 10 1 0.000026295 -0.000089962 0.000051596 11 1 0.000001209 -0.000031676 0.000004073 12 6 0.000260207 -0.000104481 0.000063337 13 1 -0.000060585 0.000075083 0.000016755 14 6 -0.000053683 -0.000134052 -0.000114978 15 1 -0.000085973 0.000041721 -0.000021382 16 1 -0.000021431 0.000023840 -0.000009101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277586 RMS 0.000097159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000226418 RMS 0.000056967 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 7.89D-01 RLast= 6.12D-02 DXMaxT set to 6.50D-01 Eigenvalues --- 0.00165 0.00237 0.00326 0.01262 0.01708 Eigenvalues --- 0.02681 0.02681 0.02803 0.03658 0.03705 Eigenvalues --- 0.04188 0.05098 0.05217 0.09599 0.09881 Eigenvalues --- 0.12944 0.13011 0.14549 0.15965 0.16000 Eigenvalues --- 0.16000 0.16000 0.16053 0.21658 0.21988 Eigenvalues --- 0.22000 0.24729 0.28408 0.28519 0.34188 Eigenvalues --- 0.37020 0.37201 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37370 0.39729 Eigenvalues --- 0.53930 0.660541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.83095697D-06. Quartic linear search produced a step of -0.17358. Iteration 1 RMS(Cart)= 0.00554042 RMS(Int)= 0.00001860 Iteration 2 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 0.00002 -0.00004 0.00007 0.00003 2.02845 R2 2.02674 0.00000 -0.00008 0.00008 0.00000 2.02675 R3 2.48753 0.00023 0.00023 0.00007 0.00029 2.48782 R4 2.03490 -0.00002 -0.00011 0.00005 -0.00006 2.03484 R5 2.86104 0.00007 0.00027 -0.00006 0.00021 2.86125 R6 2.05353 0.00002 -0.00020 0.00027 0.00007 2.05360 R7 2.05393 -0.00007 -0.00003 -0.00020 -0.00023 2.05370 R8 2.89979 0.00012 -0.00023 0.00079 0.00056 2.90035 R9 2.05393 -0.00007 -0.00003 -0.00020 -0.00023 2.05370 R10 2.05353 0.00002 -0.00020 0.00027 0.00007 2.05360 R11 2.86104 0.00007 0.00027 -0.00006 0.00021 2.86125 R12 2.03490 -0.00002 -0.00011 0.00005 -0.00006 2.03484 R13 2.48753 0.00023 0.00023 0.00007 0.00029 2.48782 R14 2.02841 0.00002 -0.00004 0.00007 0.00003 2.02845 R15 2.02674 0.00000 -0.00008 0.00008 0.00000 2.02675 A1 2.02411 -0.00005 0.00037 -0.00061 -0.00024 2.02387 A2 2.11381 0.00007 -0.00019 0.00055 0.00035 2.11416 A3 2.14527 -0.00002 -0.00018 0.00007 -0.00011 2.14515 A4 2.07274 0.00003 -0.00016 0.00022 0.00006 2.07280 A5 2.21866 -0.00004 -0.00014 -0.00006 -0.00019 2.21847 A6 1.99179 0.00001 0.00029 -0.00016 0.00013 1.99192 A7 1.89008 0.00001 0.00044 -0.00057 -0.00013 1.88994 A8 1.88948 0.00006 -0.00021 0.00080 0.00059 1.89007 A9 2.00352 -0.00004 -0.00042 0.00036 -0.00006 2.00346 A10 1.86200 -0.00001 0.00000 -0.00013 -0.00012 1.86188 A11 1.90677 0.00000 0.00041 -0.00051 -0.00010 1.90667 A12 1.90680 -0.00002 -0.00019 0.00002 -0.00017 1.90663 A13 1.90680 -0.00002 -0.00019 0.00002 -0.00017 1.90663 A14 1.90677 0.00000 0.00041 -0.00051 -0.00010 1.90667 A15 2.00352 -0.00004 -0.00042 0.00036 -0.00006 2.00346 A16 1.86200 -0.00001 0.00000 -0.00013 -0.00012 1.86188 A17 1.88948 0.00006 -0.00021 0.00080 0.00059 1.89007 A18 1.89008 0.00001 0.00044 -0.00057 -0.00013 1.88994 A19 1.99179 0.00001 0.00029 -0.00016 0.00013 1.99192 A20 2.21866 -0.00004 -0.00014 -0.00006 -0.00019 2.21847 A21 2.07274 0.00003 -0.00016 0.00022 0.00006 2.07280 A22 2.11381 0.00007 -0.00019 0.00055 0.00035 2.11416 A23 2.14527 -0.00002 -0.00018 0.00007 -0.00011 2.14515 A24 2.02411 -0.00005 0.00037 -0.00061 -0.00024 2.02387 D1 0.00004 -0.00003 -0.00005 -0.00013 -0.00017 -0.00013 D2 -3.13952 -0.00010 -0.00233 0.00018 -0.00215 3.14152 D3 3.14014 0.00006 0.00123 -0.00005 0.00118 3.14132 D4 0.00057 -0.00001 -0.00105 0.00026 -0.00079 -0.00022 D5 2.14234 0.00001 -0.00113 -0.00657 -0.00770 2.13464 D6 -2.12834 0.00003 -0.00101 -0.00660 -0.00760 -2.13594 D7 0.00679 0.00002 -0.00170 -0.00572 -0.00742 -0.00063 D8 -0.99731 -0.00006 -0.00333 -0.00627 -0.00960 -1.00690 D9 1.01521 -0.00004 -0.00320 -0.00630 -0.00950 1.00570 D10 -3.13285 -0.00005 -0.00390 -0.00542 -0.00932 3.14101 D11 -1.01994 0.00002 0.00117 0.00284 0.00401 -1.01593 D12 1.01101 -0.00001 0.00129 0.00241 0.00371 1.01471 D13 3.13751 -0.00002 0.00188 0.00153 0.00341 3.14092 D14 3.13675 0.00003 0.00058 0.00372 0.00430 3.14105 D15 -1.11550 0.00000 0.00070 0.00330 0.00400 -1.11150 D16 1.01101 -0.00001 0.00129 0.00241 0.00371 1.01471 D17 1.10580 0.00005 0.00045 0.00414 0.00460 1.11040 D18 3.13675 0.00003 0.00058 0.00372 0.00430 3.14105 D19 -1.01994 0.00002 0.00117 0.00284 0.00401 -1.01593 D20 -3.13285 -0.00005 -0.00390 -0.00542 -0.00932 3.14101 D21 0.00679 0.00002 -0.00170 -0.00572 -0.00742 -0.00063 D22 1.01521 -0.00004 -0.00320 -0.00630 -0.00950 1.00570 D23 -2.12834 0.00003 -0.00101 -0.00660 -0.00760 -2.13594 D24 -0.99731 -0.00006 -0.00333 -0.00627 -0.00960 -1.00690 D25 2.14234 0.00001 -0.00113 -0.00657 -0.00770 2.13464 D26 -3.13952 -0.00010 -0.00233 0.00018 -0.00215 3.14152 D27 0.00057 -0.00001 -0.00105 0.00026 -0.00079 -0.00022 D28 0.00004 -0.00003 -0.00005 -0.00013 -0.00017 -0.00013 D29 3.14014 0.00006 0.00123 -0.00005 0.00118 3.14132 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.019581 0.001800 NO RMS Displacement 0.005541 0.001200 NO Predicted change in Energy=-1.756150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131989 0.346351 0.156412 2 1 0 -0.230060 0.289533 1.223820 3 1 0 0.741811 0.849842 -0.208612 4 6 0 -1.040730 -0.177094 -0.639426 5 1 0 -1.892635 -0.668278 -0.200709 6 6 0 -1.039015 -0.175570 -2.153535 7 1 0 -1.080941 -1.206202 -2.495587 8 1 0 -1.952525 0.303846 -2.495196 9 6 0 0.168504 0.521591 -2.794999 10 1 0 0.210073 1.552422 -2.453337 11 1 0 1.082020 0.042584 -2.452947 12 6 0 0.170681 0.522315 -4.309107 13 1 0 1.022011 1.014494 -4.747824 14 6 0 -0.737006 -0.002956 -5.104946 15 1 0 -0.638765 0.053568 -6.172353 16 1 0 -1.609942 -0.507943 -4.739922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073408 0.000000 3 H 1.072508 1.819434 0.000000 4 C 1.316497 2.084853 2.101822 0.000000 5 H 2.063222 2.389736 3.040569 1.076790 0.000000 6 C 2.535933 3.503891 2.829406 1.514110 2.187454 7 H 3.216214 4.098195 3.574912 2.122737 2.492925 8 H 3.216704 4.098557 3.575756 2.122864 2.492645 9 C 2.971840 4.045195 2.669425 2.568443 3.520571 10 H 2.895238 3.912811 2.411464 2.801072 3.798318 11 H 2.893933 3.911668 2.409242 2.800568 3.798220 12 C 4.479223 5.552302 4.153014 3.927244 4.749075 13 H 5.082290 6.144410 4.550832 4.749075 5.657132 14 C 5.307537 6.355770 5.185388 4.479223 5.082290 15 H 6.355770 7.411214 6.173026 5.552302 6.144410 16 H 5.185388 6.173026 5.282717 4.153014 4.550832 6 7 8 9 10 6 C 0.000000 7 H 1.086719 0.000000 8 H 1.086771 1.743531 0.000000 9 C 1.534801 2.153144 2.153151 0.000000 10 H 2.153151 3.046064 2.497503 1.086771 0.000000 11 H 2.153144 2.497936 3.046064 1.086719 1.743531 12 C 2.568443 2.800568 2.801072 1.514110 2.122864 13 H 3.520571 3.798220 3.798318 2.187454 2.492645 14 C 2.971840 2.893933 2.895238 2.535933 3.216704 15 H 4.045195 3.911668 3.912811 3.503891 4.098557 16 H 2.669425 2.409242 2.411464 2.829406 3.575756 11 12 13 14 15 11 H 0.000000 12 C 2.122737 0.000000 13 H 2.492925 1.076790 0.000000 14 C 3.216214 1.316497 2.063222 0.000000 15 H 4.098195 2.084853 2.389736 1.073408 0.000000 16 H 3.574912 2.101822 3.040569 1.072508 1.819434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353211 2.630158 -0.000843 2 1 0 -0.241454 3.697732 -0.001013 3 1 0 -1.361147 2.263637 -0.001708 4 6 0 0.696685 1.835876 0.000211 5 1 0 1.679396 2.276053 0.000785 6 6 0 0.696685 0.321766 0.000673 7 1 0 1.248816 -0.019467 -0.870918 8 1 0 1.248606 -0.019076 0.872614 9 6 0 -0.696685 -0.321766 0.000673 10 1 0 -1.248606 0.019076 0.872614 11 1 0 -1.248816 0.019467 -0.870918 12 6 0 -0.696685 -1.835876 0.000211 13 1 0 -1.679396 -2.276053 0.000785 14 6 0 0.353211 -2.630158 -0.000843 15 1 0 0.241454 -3.697732 -0.001013 16 1 0 1.361147 -2.263637 -0.001708 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3618975 1.6762432 1.4870748 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1809996253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.689070629 A.U. after 9 cycles Convg = 0.3883D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003275 -0.000012712 -0.000002104 2 1 0.000010227 -0.000000087 -0.000000673 3 1 -0.000003918 0.000014678 0.000000409 4 6 0.000007812 0.000015869 0.000000201 5 1 -0.000005800 0.000005875 -0.000012463 6 6 -0.000021417 0.000001953 0.000003697 7 1 0.000007901 -0.000014681 -0.000013720 8 1 0.000021803 -0.000003198 0.000001166 9 6 0.000009017 0.000019524 -0.000003697 10 1 -0.000008132 -0.000020481 -0.000001166 11 1 0.000008763 -0.000014183 0.000013720 12 6 -0.000017649 0.000001169 -0.000000201 13 1 -0.000002188 0.000007961 0.000012463 14 6 0.000012647 -0.000003520 0.000002104 15 1 -0.000005038 -0.000008901 0.000000673 16 1 -0.000010753 0.000010732 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021803 RMS 0.000010162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023803 RMS 0.000010265 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 9.73D-01 RLast= 3.23D-02 DXMaxT set to 6.50D-01 Eigenvalues --- 0.00167 0.00237 0.00336 0.01262 0.01709 Eigenvalues --- 0.02681 0.02681 0.02910 0.03630 0.03705 Eigenvalues --- 0.04140 0.05056 0.05217 0.09598 0.09805 Eigenvalues --- 0.12999 0.13011 0.14501 0.15892 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.21650 0.21988 Eigenvalues --- 0.22000 0.24584 0.28465 0.28519 0.34325 Eigenvalues --- 0.36983 0.37034 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37369 0.39630 Eigenvalues --- 0.53930 0.655661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.09415141D-07. Quartic linear search produced a step of -0.02471. Iteration 1 RMS(Cart)= 0.00127478 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02845 0.00000 0.00000 0.00000 -0.00001 2.02844 R2 2.02675 0.00000 0.00000 0.00000 0.00000 2.02674 R3 2.48782 0.00000 -0.00001 0.00000 -0.00001 2.48781 R4 2.03484 0.00000 0.00000 -0.00002 -0.00002 2.03482 R5 2.86125 -0.00001 -0.00001 -0.00003 -0.00004 2.86122 R6 2.05360 0.00002 0.00000 0.00005 0.00005 2.05365 R7 2.05370 -0.00002 0.00001 -0.00006 -0.00006 2.05364 R8 2.90035 -0.00002 -0.00001 -0.00006 -0.00007 2.90028 R9 2.05370 -0.00002 0.00001 -0.00006 -0.00006 2.05364 R10 2.05360 0.00002 0.00000 0.00005 0.00005 2.05365 R11 2.86125 -0.00001 -0.00001 -0.00003 -0.00004 2.86122 R12 2.03484 0.00000 0.00000 -0.00002 -0.00002 2.03482 R13 2.48782 0.00000 -0.00001 0.00000 -0.00001 2.48781 R14 2.02845 0.00000 0.00000 0.00000 -0.00001 2.02844 R15 2.02675 0.00000 0.00000 0.00000 0.00000 2.02674 A1 2.02387 -0.00001 0.00001 -0.00003 -0.00002 2.02385 A2 2.11416 0.00001 -0.00001 0.00006 0.00006 2.11422 A3 2.14515 0.00000 0.00000 -0.00004 -0.00004 2.14512 A4 2.07280 0.00002 0.00000 0.00008 0.00008 2.07288 A5 2.21847 -0.00001 0.00000 -0.00002 -0.00002 2.21845 A6 1.99192 -0.00001 0.00000 -0.00005 -0.00006 1.99186 A7 1.88994 0.00002 0.00000 0.00017 0.00018 1.89012 A8 1.89007 0.00001 -0.00001 -0.00002 -0.00004 1.89003 A9 2.00346 -0.00002 0.00000 -0.00011 -0.00011 2.00335 A10 1.86188 0.00000 0.00000 0.00006 0.00007 1.86194 A11 1.90667 0.00000 0.00000 -0.00003 -0.00003 1.90664 A12 1.90663 0.00000 0.00000 -0.00005 -0.00005 1.90658 A13 1.90663 0.00000 0.00000 -0.00005 -0.00005 1.90658 A14 1.90667 0.00000 0.00000 -0.00003 -0.00003 1.90664 A15 2.00346 -0.00002 0.00000 -0.00011 -0.00011 2.00335 A16 1.86188 0.00000 0.00000 0.00006 0.00007 1.86194 A17 1.89007 0.00001 -0.00001 -0.00002 -0.00004 1.89003 A18 1.88994 0.00002 0.00000 0.00017 0.00018 1.89012 A19 1.99192 -0.00001 0.00000 -0.00005 -0.00006 1.99186 A20 2.21847 -0.00001 0.00000 -0.00002 -0.00002 2.21845 A21 2.07280 0.00002 0.00000 0.00008 0.00008 2.07288 A22 2.11416 0.00001 -0.00001 0.00006 0.00006 2.11422 A23 2.14515 0.00000 0.00000 -0.00004 -0.00004 2.14512 A24 2.02387 -0.00001 0.00001 -0.00003 -0.00002 2.02385 D1 -0.00013 0.00001 0.00000 0.00015 0.00015 0.00003 D2 3.14152 0.00000 0.00005 0.00008 0.00014 -3.14153 D3 3.14132 0.00001 -0.00003 0.00033 0.00031 -3.14156 D4 -0.00022 0.00001 0.00002 0.00027 0.00029 0.00007 D5 2.13464 0.00000 0.00019 0.00036 0.00055 2.13519 D6 -2.13594 0.00001 0.00019 0.00051 0.00070 -2.13524 D7 -0.00063 0.00000 0.00018 0.00035 0.00053 -0.00010 D8 -1.00690 -0.00001 0.00024 0.00030 0.00053 -1.00637 D9 1.00570 0.00001 0.00023 0.00045 0.00068 1.00639 D10 3.14101 0.00000 0.00023 0.00029 0.00052 3.14153 D11 -1.01593 0.00001 -0.00010 0.00136 0.00126 -1.01467 D12 1.01471 0.00001 -0.00009 0.00139 0.00130 1.01601 D13 3.14092 0.00001 -0.00008 0.00151 0.00142 -3.14084 D14 3.14105 0.00000 -0.00011 0.00124 0.00114 -3.14100 D15 -1.11150 0.00000 -0.00010 0.00127 0.00117 -1.11032 D16 1.01471 0.00001 -0.00009 0.00139 0.00130 1.01601 D17 1.11040 0.00000 -0.00011 0.00121 0.00110 1.11150 D18 3.14105 0.00000 -0.00011 0.00124 0.00114 -3.14100 D19 -1.01593 0.00001 -0.00010 0.00136 0.00126 -1.01467 D20 3.14101 0.00000 0.00023 0.00029 0.00052 3.14153 D21 -0.00063 0.00000 0.00018 0.00035 0.00053 -0.00010 D22 1.00570 0.00001 0.00023 0.00045 0.00068 1.00639 D23 -2.13594 0.00001 0.00019 0.00051 0.00070 -2.13524 D24 -1.00690 -0.00001 0.00024 0.00030 0.00053 -1.00637 D25 2.13464 0.00000 0.00019 0.00036 0.00055 2.13519 D26 3.14152 0.00000 0.00005 0.00008 0.00014 -3.14153 D27 -0.00022 0.00001 0.00002 0.00027 0.00029 0.00007 D28 -0.00013 0.00001 0.00000 0.00015 0.00015 0.00003 D29 3.14132 0.00001 -0.00003 0.00033 0.00031 -3.14156 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003403 0.001800 NO RMS Displacement 0.001275 0.001200 NO Predicted change in Energy=-5.580220D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132581 0.347412 0.156280 2 1 0 -0.230809 0.291047 1.223694 3 1 0 0.740769 0.851637 -0.208808 4 6 0 -1.040644 -0.177245 -0.639525 5 1 0 -1.892300 -0.668882 -0.200860 6 6 0 -1.038452 -0.176576 -2.153614 7 1 0 -1.079977 -1.207376 -2.495285 8 1 0 -1.951903 0.302519 -2.495788 9 6 0 0.169094 0.520601 -2.794919 10 1 0 0.210911 1.551221 -2.452746 11 1 0 1.082555 0.041163 -2.453248 12 6 0 0.170769 0.522165 -4.309008 13 1 0 1.022367 1.013902 -4.747674 14 6 0 -0.737629 -0.001913 -5.104814 15 1 0 -0.639701 0.054972 -6.172227 16 1 0 -1.610975 -0.506143 -4.739726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073405 0.000000 3 H 1.072507 1.819419 0.000000 4 C 1.316492 2.084878 2.101796 0.000000 5 H 2.063253 2.389847 3.040575 1.076779 0.000000 6 C 2.535898 3.503879 2.829332 1.514090 2.187389 7 H 3.216477 4.098434 3.575281 2.122867 2.492836 8 H 3.216429 4.098395 3.575233 2.122799 2.492763 9 C 2.971630 4.044981 2.669152 2.568303 3.520421 10 H 2.893814 3.911440 2.409445 2.800312 3.797808 11 H 2.894820 3.912451 2.410643 2.800940 3.798313 12 C 4.478991 5.552069 4.152721 3.927060 4.748866 13 H 5.082015 6.144119 4.550487 4.748866 5.656905 14 C 5.307280 6.355525 5.185083 4.478991 5.082015 15 H 6.355525 7.410977 6.172742 5.552069 6.144119 16 H 5.185083 6.172742 5.282375 4.152721 4.550487 6 7 8 9 10 6 C 0.000000 7 H 1.086744 0.000000 8 H 1.086742 1.743571 0.000000 9 C 1.534762 2.153105 2.153060 0.000000 10 H 2.153060 3.045990 2.497773 1.086742 0.000000 11 H 2.153105 2.497431 3.045990 1.086744 1.743571 12 C 2.568303 2.800940 2.800312 1.514090 2.122799 13 H 3.520421 3.798313 3.797808 2.187389 2.492763 14 C 2.971630 2.894820 2.893814 2.535898 3.216429 15 H 4.044981 3.912451 3.911440 3.503879 4.098395 16 H 2.669152 2.410643 2.409445 2.829332 3.575233 11 12 13 14 15 11 H 0.000000 12 C 2.122867 0.000000 13 H 2.492836 1.076779 0.000000 14 C 3.216477 1.316492 2.063253 0.000000 15 H 4.098434 2.084878 2.389847 1.073405 0.000000 16 H 3.575281 2.101796 3.040575 1.072507 1.819419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353203 2.630029 -0.000395 2 1 0 0.241527 3.697609 -0.000696 3 1 0 1.361119 2.263454 -0.000393 4 6 0 -0.696703 1.835771 -0.000061 5 1 0 -1.679430 2.275886 -0.000119 6 6 0 -0.696703 0.321681 0.000456 7 1 0 -1.248568 -0.019178 0.872392 8 1 0 -1.248732 -0.019680 -0.871179 9 6 0 0.696703 -0.321681 0.000456 10 1 0 1.248732 0.019680 -0.871179 11 1 0 1.248568 0.019178 0.872392 12 6 0 0.696703 -1.835771 -0.000061 13 1 0 1.679430 -2.275886 -0.000119 14 6 0 -0.353203 -2.630029 -0.000395 15 1 0 -0.241527 -3.697609 -0.000696 16 1 0 -1.361119 -2.263454 -0.000393 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616816 1.6764205 1.4872116 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1865792166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.689070656 A.U. after 13 cycles Convg = 0.7589D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001672 -0.000000119 0.000000685 2 1 0.000001369 0.000004009 0.000000209 3 1 0.000005808 -0.000000578 0.000003025 4 6 -0.000001261 -0.000014555 -0.000001945 5 1 -0.000003334 -0.000003518 0.000002705 6 6 -0.000008476 0.000009240 0.000012129 7 1 0.000000221 0.000002353 0.000000587 8 1 0.000000022 -0.000001060 0.000000207 9 6 -0.000003764 0.000011961 -0.000012129 10 1 0.000000907 -0.000000550 -0.000000207 11 1 -0.000002149 0.000000985 -0.000000587 12 6 0.000013235 -0.000006186 0.000001945 13 1 0.000004714 0.000001128 -0.000002705 14 6 0.000000939 0.000001389 -0.000000685 15 1 -0.000004156 0.000000819 -0.000000209 16 1 -0.000002403 -0.000005319 -0.000003025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014555 RMS 0.000005099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015038 RMS 0.000004485 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 4.88D-01 RLast= 4.31D-03 DXMaxT set to 6.50D-01 Eigenvalues --- 0.00174 0.00237 0.00476 0.01262 0.01701 Eigenvalues --- 0.02681 0.02681 0.02982 0.03706 0.03706 Eigenvalues --- 0.04108 0.05065 0.05218 0.09579 0.09597 Eigenvalues --- 0.13010 0.13067 0.14166 0.15857 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.21725 0.21988 Eigenvalues --- 0.22000 0.24622 0.28519 0.28609 0.34763 Eigenvalues --- 0.36700 0.37066 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37530 0.39718 Eigenvalues --- 0.53930 0.650811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.33862. Iteration 1 RMS(Cart)= 0.00045453 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R2 2.02674 0.00000 0.00000 0.00001 0.00001 2.02675 R3 2.48781 0.00001 0.00000 0.00001 0.00001 2.48782 R4 2.03482 0.00001 0.00001 0.00001 0.00001 2.03483 R5 2.86122 0.00000 0.00001 -0.00001 0.00001 2.86122 R6 2.05365 0.00000 -0.00002 0.00002 0.00000 2.05365 R7 2.05364 0.00000 0.00002 -0.00002 0.00000 2.05364 R8 2.90028 0.00002 0.00002 0.00000 0.00003 2.90031 R9 2.05364 0.00000 0.00002 -0.00002 0.00000 2.05364 R10 2.05365 0.00000 -0.00002 0.00002 0.00000 2.05365 R11 2.86122 0.00000 0.00001 -0.00001 0.00001 2.86122 R12 2.03482 0.00001 0.00001 0.00001 0.00001 2.03483 R13 2.48781 0.00001 0.00000 0.00001 0.00001 2.48782 R14 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R15 2.02674 0.00000 0.00000 0.00001 0.00001 2.02675 A1 2.02385 -0.00001 0.00001 -0.00005 -0.00004 2.02381 A2 2.11422 0.00000 -0.00002 0.00003 0.00002 2.11423 A3 2.14512 0.00000 0.00001 0.00001 0.00002 2.14514 A4 2.07288 0.00000 -0.00003 0.00003 0.00000 2.07288 A5 2.21845 0.00000 0.00001 0.00001 0.00001 2.21846 A6 1.99186 0.00000 0.00002 -0.00003 -0.00002 1.99185 A7 1.89012 -0.00001 -0.00006 0.00001 -0.00005 1.89007 A8 1.89003 0.00000 0.00001 0.00003 0.00004 1.89007 A9 2.00335 0.00001 0.00004 0.00002 0.00006 2.00341 A10 1.86194 0.00000 -0.00002 0.00001 -0.00001 1.86193 A11 1.90664 0.00000 0.00001 -0.00006 -0.00005 1.90659 A12 1.90658 0.00000 0.00002 -0.00001 0.00001 1.90659 A13 1.90658 0.00000 0.00002 -0.00001 0.00001 1.90659 A14 1.90664 0.00000 0.00001 -0.00006 -0.00005 1.90659 A15 2.00335 0.00001 0.00004 0.00002 0.00006 2.00341 A16 1.86194 0.00000 -0.00002 0.00001 -0.00001 1.86193 A17 1.89003 0.00000 0.00001 0.00003 0.00004 1.89007 A18 1.89012 -0.00001 -0.00006 0.00001 -0.00005 1.89007 A19 1.99186 0.00000 0.00002 -0.00003 -0.00002 1.99185 A20 2.21845 0.00000 0.00001 0.00001 0.00001 2.21846 A21 2.07288 0.00000 -0.00003 0.00003 0.00000 2.07288 A22 2.11422 0.00000 -0.00002 0.00003 0.00002 2.11423 A23 2.14512 0.00000 0.00001 0.00001 0.00002 2.14514 A24 2.02385 -0.00001 0.00001 -0.00005 -0.00004 2.02381 D1 0.00003 0.00000 -0.00005 0.00003 -0.00002 0.00000 D2 -3.14153 0.00000 -0.00005 -0.00004 -0.00008 3.14157 D3 -3.14156 0.00000 -0.00010 0.00012 0.00001 -3.14155 D4 0.00007 0.00000 -0.00010 0.00005 -0.00005 0.00002 D5 2.13519 0.00000 -0.00019 0.00025 0.00007 2.13526 D6 -2.13524 0.00000 -0.00024 0.00028 0.00005 -2.13519 D7 -0.00010 0.00000 -0.00018 0.00031 0.00013 0.00003 D8 -1.00637 0.00000 -0.00018 0.00019 0.00001 -1.00636 D9 1.00639 0.00000 -0.00023 0.00022 -0.00001 1.00637 D10 3.14153 0.00000 -0.00018 0.00024 0.00007 -3.14159 D11 -1.01467 0.00000 -0.00043 -0.00026 -0.00069 -1.01536 D12 1.01601 -0.00001 -0.00044 -0.00029 -0.00073 1.01528 D13 -3.14084 -0.00001 -0.00048 -0.00030 -0.00079 3.14156 D14 -3.14100 0.00000 -0.00038 -0.00024 -0.00063 3.14155 D15 -1.11032 0.00000 -0.00040 -0.00027 -0.00067 -1.11099 D16 1.01601 -0.00001 -0.00044 -0.00029 -0.00073 1.01528 D17 1.11150 0.00000 -0.00037 -0.00022 -0.00059 1.11091 D18 -3.14100 0.00000 -0.00038 -0.00024 -0.00063 3.14155 D19 -1.01467 0.00000 -0.00043 -0.00026 -0.00069 -1.01536 D20 3.14153 0.00000 -0.00018 0.00024 0.00007 -3.14159 D21 -0.00010 0.00000 -0.00018 0.00031 0.00013 0.00003 D22 1.00639 0.00000 -0.00023 0.00022 -0.00001 1.00637 D23 -2.13524 0.00000 -0.00024 0.00028 0.00005 -2.13519 D24 -1.00637 0.00000 -0.00018 0.00019 0.00001 -1.00636 D25 2.13519 0.00000 -0.00019 0.00025 0.00007 2.13526 D26 -3.14153 0.00000 -0.00005 -0.00004 -0.00008 3.14157 D27 0.00007 0.00000 -0.00010 0.00005 -0.00005 0.00002 D28 0.00003 0.00000 -0.00005 0.00003 -0.00002 0.00000 D29 -3.14156 0.00000 -0.00010 0.00012 0.00001 -3.14155 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001158 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-1.323527D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0725 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9579 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1358 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.9063 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7671 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1076 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1253 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.2959 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.2908 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.7836 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6814 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2423 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2389 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2389 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2423 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7836 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6814 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2908 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2959 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1253 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1076 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7671 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1358 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.9063 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9579 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0015 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0036 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9981 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.004 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.3374 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.3402 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -0.0056 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.6606 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.6617 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -180.0036 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.1362 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.2131 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0431 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0338 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.6169 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2131 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.6845 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0338 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.1362 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -180.0036 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.0056 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.6617 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.3402 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.6606 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.3374 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 180.0036 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.004 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0015 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132581 0.347412 0.156280 2 1 0 -0.230809 0.291047 1.223694 3 1 0 0.740769 0.851637 -0.208808 4 6 0 -1.040644 -0.177245 -0.639525 5 1 0 -1.892300 -0.668882 -0.200860 6 6 0 -1.038452 -0.176576 -2.153614 7 1 0 -1.079977 -1.207376 -2.495285 8 1 0 -1.951903 0.302519 -2.495788 9 6 0 0.169094 0.520601 -2.794919 10 1 0 0.210911 1.551221 -2.452746 11 1 0 1.082555 0.041163 -2.453248 12 6 0 0.170769 0.522165 -4.309008 13 1 0 1.022367 1.013902 -4.747674 14 6 0 -0.737629 -0.001913 -5.104814 15 1 0 -0.639701 0.054972 -6.172227 16 1 0 -1.610975 -0.506143 -4.739726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073405 0.000000 3 H 1.072507 1.819419 0.000000 4 C 1.316492 2.084878 2.101796 0.000000 5 H 2.063253 2.389847 3.040575 1.076779 0.000000 6 C 2.535898 3.503879 2.829332 1.514090 2.187389 7 H 3.216477 4.098434 3.575281 2.122867 2.492836 8 H 3.216429 4.098395 3.575233 2.122799 2.492763 9 C 2.971630 4.044981 2.669152 2.568303 3.520421 10 H 2.893814 3.911440 2.409445 2.800312 3.797808 11 H 2.894820 3.912451 2.410643 2.800940 3.798313 12 C 4.478991 5.552069 4.152721 3.927060 4.748866 13 H 5.082015 6.144119 4.550487 4.748866 5.656905 14 C 5.307280 6.355525 5.185083 4.478991 5.082015 15 H 6.355525 7.410977 6.172742 5.552069 6.144119 16 H 5.185083 6.172742 5.282375 4.152721 4.550487 6 7 8 9 10 6 C 0.000000 7 H 1.086744 0.000000 8 H 1.086742 1.743571 0.000000 9 C 1.534762 2.153105 2.153060 0.000000 10 H 2.153060 3.045990 2.497773 1.086742 0.000000 11 H 2.153105 2.497431 3.045990 1.086744 1.743571 12 C 2.568303 2.800940 2.800312 1.514090 2.122799 13 H 3.520421 3.798313 3.797808 2.187389 2.492763 14 C 2.971630 2.894820 2.893814 2.535898 3.216429 15 H 4.044981 3.912451 3.911440 3.503879 4.098395 16 H 2.669152 2.410643 2.409445 2.829332 3.575233 11 12 13 14 15 11 H 0.000000 12 C 2.122867 0.000000 13 H 2.492836 1.076779 0.000000 14 C 3.216477 1.316492 2.063253 0.000000 15 H 4.098434 2.084878 2.389847 1.073405 0.000000 16 H 3.575281 2.101796 3.040575 1.072507 1.819419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353203 2.630029 -0.000395 2 1 0 0.241527 3.697609 -0.000696 3 1 0 1.361119 2.263454 -0.000393 4 6 0 -0.696703 1.835771 -0.000061 5 1 0 -1.679430 2.275886 -0.000119 6 6 0 -0.696703 0.321681 0.000456 7 1 0 -1.248568 -0.019178 0.872392 8 1 0 -1.248732 -0.019680 -0.871179 9 6 0 0.696703 -0.321681 0.000456 10 1 0 1.248732 0.019680 -0.871179 11 1 0 1.248568 0.019178 0.872392 12 6 0 0.696703 -1.835771 -0.000061 13 1 0 1.679430 -2.275886 -0.000119 14 6 0 -0.353203 -2.630029 -0.000395 15 1 0 -0.241527 -3.697609 -0.000696 16 1 0 -1.361119 -2.263454 -0.000393 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616816 1.6764205 1.4872116 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17447 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51286 -0.49861 -0.48698 Alpha occ. eigenvalues -- -0.45706 -0.36702 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28662 0.30996 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34754 0.36336 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40719 0.40768 0.52210 0.52841 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89156 0.89316 0.92652 Alpha virt. eigenvalues -- 0.95011 0.98937 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08907 1.09258 1.11362 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26697 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39912 1.43164 1.46121 Alpha virt. eigenvalues -- 1.48548 1.51032 1.51823 1.63342 1.65239 Alpha virt. eigenvalues -- 1.73449 1.75684 2.00389 2.02911 2.21542 Alpha virt. eigenvalues -- 2.71090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208956 0.397392 0.399107 0.547283 -0.044730 -0.070120 2 H 0.397392 0.465041 -0.022280 -0.051215 -0.002738 0.002532 3 H 0.399107 -0.022280 0.465834 -0.051210 0.002247 -0.002792 4 C 0.547283 -0.051215 -0.051210 5.232699 0.404361 0.277197 5 H -0.044730 -0.002738 0.002247 0.404361 0.462467 -0.042504 6 C -0.070120 0.002532 -0.002792 0.277197 -0.042504 5.433100 7 H 0.000962 -0.000051 0.000052 -0.048079 -0.000714 0.384249 8 H 0.000964 -0.000051 0.000052 -0.048090 -0.000715 0.384250 9 C -0.005779 0.000057 0.000772 -0.068941 0.002377 0.253777 10 H 0.000897 -0.000017 0.000416 -0.000254 -0.000004 -0.044002 11 H 0.000899 -0.000017 0.000413 -0.000251 -0.000004 -0.043986 12 C 0.000026 0.000000 0.000024 0.003224 -0.000038 -0.068941 13 H 0.000003 0.000000 0.000004 -0.000038 0.000000 0.002377 14 C -0.000006 0.000000 -0.000001 0.000026 0.000003 -0.005779 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 16 H -0.000001 0.000000 0.000000 0.000024 0.000004 0.000772 7 8 9 10 11 12 1 C 0.000962 0.000964 -0.005779 0.000897 0.000899 0.000026 2 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 3 H 0.000052 0.000052 0.000772 0.000416 0.000413 0.000024 4 C -0.048079 -0.048090 -0.068941 -0.000254 -0.000251 0.003224 5 H -0.000714 -0.000715 0.002377 -0.000004 -0.000004 -0.000038 6 C 0.384249 0.384250 0.253777 -0.044002 -0.043986 -0.068941 7 H 0.508612 -0.029540 -0.043986 0.003389 -0.002968 -0.000251 8 H -0.029540 0.508633 -0.044002 -0.002964 0.003389 -0.000254 9 C -0.043986 -0.044002 5.433100 0.384250 0.384249 0.277197 10 H 0.003389 -0.002964 0.384250 0.508633 -0.029540 -0.048090 11 H -0.002968 0.003389 0.384249 -0.029540 0.508612 -0.048079 12 C -0.000251 -0.000254 0.277197 -0.048090 -0.048079 5.232699 13 H -0.000004 -0.000004 -0.042504 -0.000715 -0.000714 0.404361 14 C 0.000899 0.000897 -0.070120 0.000964 0.000962 0.547283 15 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051215 16 H 0.000413 0.000416 -0.002792 0.000052 0.000052 -0.051210 13 14 15 16 1 C 0.000003 -0.000006 0.000000 -0.000001 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000004 -0.000001 0.000000 0.000000 4 C -0.000038 0.000026 0.000000 0.000024 5 H 0.000000 0.000003 0.000000 0.000004 6 C 0.002377 -0.005779 0.000057 0.000772 7 H -0.000004 0.000899 -0.000017 0.000413 8 H -0.000004 0.000897 -0.000017 0.000416 9 C -0.042504 -0.070120 0.002532 -0.002792 10 H -0.000715 0.000964 -0.000051 0.000052 11 H -0.000714 0.000962 -0.000051 0.000052 12 C 0.404361 0.547283 -0.051215 -0.051210 13 H 0.462467 -0.044730 -0.002738 0.002247 14 C -0.044730 5.208956 0.397392 0.399107 15 H -0.002738 0.397392 0.465041 -0.022280 16 H 0.002247 0.399107 -0.022280 0.465834 Mulliken atomic charges: 1 1 C -0.435850 2 H 0.211348 3 H 0.207363 4 C -0.196735 5 H 0.219989 6 C -0.460185 7 H 0.227035 8 H 0.227036 9 C -0.460185 10 H 0.227036 11 H 0.227035 12 C -0.196735 13 H 0.219989 14 C -0.435850 15 H 0.211348 16 H 0.207363 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017139 2 H 0.000000 3 H 0.000000 4 C 0.023253 5 H 0.000000 6 C -0.006114 7 H 0.000000 8 H 0.000000 9 C -0.006114 10 H 0.000000 11 H 0.000000 12 C 0.023253 13 H 0.000000 14 C -0.017139 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 817.1068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9083 YY= -38.3424 ZZ= -42.4108 XY= -0.2809 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9789 YY= 0.5447 ZZ= -3.5236 XY= -0.2809 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0051 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0005 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0090 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.1736 YYYY= -837.0168 ZZZZ= -56.7000 XXXY= 12.1002 XXXZ= 0.0000 YYYX= 15.1104 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.5989 XXZZ= -37.9930 YYZZ= -184.3323 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.4591 N-N= 2.171865792166D+02 E-N=-9.725193587796D+02 KE= 2.312756575650D+02 Symmetry A KE= 1.169603281137D+02 Symmetry B KE= 1.143153294513D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07340485 B2=1.07250711 B3=1.31649163 B4=1.07677908 B5=1.51409023 B6=1.08674384 B7=1.08674195 B8=1.53476241 B9=1.08674195 B10=1.08674384 B11=1.51409023 B12=1.07677908 B13=1.31649163 B14=1.07340485 B15=1.07250711 A1=115.95792316 A2=121.13582196 A3=118.7670692 A4=127.10764571 A5=108.29590657 A6=108.29076858 A7=114.78362127 A8=109.23887215 A9=109.24231163 A10=114.78362127 A11=114.12528507 A12=127.10764571 A13=121.13582196 A14=122.90625487 D1=-179.99962807 D2=0.00150463 D3=-179.99642474 D4=122.33737517 D5=-122.34024343 D6=-0.00560508 D7=-58.13621981 D8=58.21307651 D9=-179.95691554 D10=179.99638372 D11=-0.00560508 D12=-179.99642474 D13=0.00397358 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt rhf/3-21 g geom=connectivity||Title Card Required||0,1|C,-0.1325806752,0.347411 6371,0.1562802721|H,-0.2308086871,0.2910465568,1.2236940687|H,0.740768 5556,0.8516372454,-0.2088075928|C,-1.0406442216,-0.1772446373,-0.63952 5363|H,-1.8923002391,-0.6688822182,-0.2008595341|C,-1.0384522512,-0.17 65758985,-2.1536138583|H,-1.0799773769,-1.207375818,-2.4952853003|H,-1 .9519034029,0.3025192867,-2.495787592|C,0.1690936333,0.5206010429,-2.7 94919475|H,0.2109106079,1.551220538,-2.4527457413|H,1.0825551126,0.041 1628969,-2.453248033|C,0.1707687632,0.5221649756,-4.3090079703|H,1.022 3674065,1.0139019315,-4.7476737993|C,-0.7376286719,-0.0019129866,-5.10 48136054|H,-0.6397010745,0.0549724269,-6.172227402|H,-1.6109754734,-0. 5061428027,-4.7397257406||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6 890707|RMSD=7.589e-009|RMSF=5.099e-006|Thermal=0.|Dipole=0.0000392,-0. 000068,0.|PG=C02 [X(C6H10)]||@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 2 minutes 41.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 15:54:47 2011.