Entering Link 1 = C:\G03W\l1.exe PID= 3908. 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 18-Mar-2010 ****************************************** %chk=D:/ypl07M3/tutorial/anti/anti1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/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=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=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; ------------------------------- 1,5-hexadiene_anti_optimisation ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 3 A2 2 D1 0 C 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 1 B6 2 A5 4 D4 0 H 1 B7 2 A6 4 D5 0 H 2 B8 1 A7 4 D6 0 H 3 B9 2 A8 4 D7 0 H 3 B10 2 A9 4 D8 0 H 4 B11 1 A10 2 D9 0 H 4 B12 1 A11 2 D10 0 H 5 B13 4 A12 1 D11 0 H 6 B14 4 A13 1 D12 0 H 6 B15 4 A14 1 D13 0 Variables: B1 1.3552 B2 1.54 B3 3.7276 B4 1.54 B5 2.50902 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.07 B12 1.07 B13 1.07 B14 1.07 B15 1.07 A1 120. A2 17.71196 A3 137.10695 A4 162.28804 A5 120. A6 120. A7 120. A8 109.47122 A9 109.47122 A10 86.52614 A11 101.33129 A12 120. A13 87.88948 A14 152.11052 D1 -39.80289 D2 -137.2029 D3 -111.10252 D4 -32.27484 D5 147.72549 D6 -147.7265 D7 120. D8 -120. D9 107.6274 D10 -1.54558 D11 -16.62679 D12 140.19571 D13 -39.80399 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,7) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,11) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,3,11) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -0.0013 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 179.9987 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.999 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.001 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -150.0 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -30.0 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 90.0 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 30.0 estimate D2E/DX2 ! ! D9 D(9,2,3,10) 150.0 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -90.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 60.0 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -60.0 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 60.0 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -60.0 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 180.0 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -60.0 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 180.0 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 60.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 150.0 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -30.0 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -90.0 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 90.0 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 30.0 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -150.0 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -0.0016 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 179.9994 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 179.9984 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -0.0006 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 6 0 0.000000 0.000000 1.355200 3 6 0 1.333679 0.000000 2.125200 4 6 0 1.149536 -0.725963 3.470811 5 6 0 2.483216 -0.725963 4.240811 6 6 0 2.483216 -0.725963 5.596011 7 1 0 0.926647 0.000022 -0.535000 8 1 0 -0.926647 -0.000016 -0.535000 9 1 0 -0.926647 0.000000 1.890200 10 1 0 2.079387 -0.504403 1.546929 11 1 0 1.642562 1.008806 2.303533 12 1 0 0.840654 -1.734769 3.292478 13 1 0 0.403828 -0.221560 4.049082 14 1 0 3.409863 -0.725963 3.705811 15 1 0 1.556568 -0.725937 6.131011 16 1 0 3.409863 -0.725973 6.131011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.509019 1.540000 0.000000 4 C 3.727598 2.514809 1.540000 0.000000 5 C 4.967682 3.875582 2.514809 1.540000 0.000000 6 C 6.165121 4.967682 3.727598 2.509019 1.355200 7 H 1.070000 2.105120 2.691159 4.077163 5.075267 8 H 1.070000 2.105120 3.490808 4.569908 5.912913 9 H 2.105120 1.070000 2.272510 2.708485 4.204707 10 H 2.640315 2.148263 1.070000 2.148263 2.732978 11 H 3.003658 2.148263 1.070000 2.148263 2.732978 12 H 3.815302 2.732978 2.148263 1.070000 2.148263 13 H 4.075197 2.732978 2.148263 1.070000 2.148263 14 H 5.087949 4.204707 2.708485 2.272510 1.070000 15 H 6.367039 5.075260 4.077154 2.691159 2.105120 16 H 7.052907 5.912916 4.569912 3.490808 2.105120 6 7 8 9 10 6 C 0.000000 7 H 6.367045 0.000000 8 H 7.052904 1.853294 0.000000 9 H 5.087949 3.052261 2.425200 0.000000 10 H 4.075197 2.432629 3.691216 3.067328 0.000000 11 H 3.815302 3.096361 3.959271 2.790944 1.747303 12 H 3.003658 4.203151 4.558761 2.845902 2.468846 13 H 2.640315 4.619117 4.778395 2.545589 3.024610 14 H 2.105120 4.967685 6.108747 4.756972 2.545589 15 H 1.070000 6.734948 7.150456 4.967678 4.619115 16 H 1.070000 7.150464 7.985489 6.108751 4.778396 11 12 13 14 15 11 H 0.000000 12 H 3.024610 0.000000 13 H 2.468846 1.747303 0.000000 14 H 2.845902 2.790944 3.067328 0.000000 15 H 4.203131 3.096376 2.432619 3.052261 0.000000 16 H 4.558771 3.959264 3.691220 2.425200 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.077006 0.156562 0.098496 2 6 0 1.882487 -0.439273 -0.135327 3 6 0 0.604112 0.413094 -0.239378 4 6 0 -0.604112 -0.413094 0.239379 5 6 0 -1.882488 0.439272 0.135328 6 6 0 -3.077006 -0.156562 -0.098495 7 1 0 3.131921 1.219235 0.210795 8 1 0 3.965226 -0.435668 0.170807 9 1 0 1.827576 -1.501943 -0.247648 10 1 0 0.705598 1.284487 0.373219 11 1 0 0.453883 0.707970 -1.256914 12 1 0 -0.453883 -0.707970 1.256915 13 1 0 -0.705598 -1.284487 -0.373218 14 1 0 -1.827576 1.501943 0.247649 15 1 0 -3.131914 -1.219230 -0.210841 16 1 0 -3.965230 0.435666 -0.170781 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753016 1.3077884 1.2564107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458811456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.680294541 A.U. after 11 cycles Convg = 0.5558D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213514 0.540405 -0.085311 0.002974 -0.000074 0.000000 2 C 0.540405 5.278820 0.277539 -0.079870 0.004563 -0.000074 3 C -0.085311 0.277539 5.451122 0.235494 -0.079870 0.002974 4 C 0.002974 -0.079870 0.235494 5.451120 0.277540 -0.085311 5 C -0.000074 0.004563 -0.079870 0.277540 5.278820 0.540405 6 C 0.000000 -0.000074 0.002974 -0.085311 0.540405 5.213514 7 H 0.400332 -0.054113 -0.001583 0.000020 0.000000 0.000000 8 H 0.393662 -0.051049 0.002666 -0.000074 0.000000 0.000000 9 H -0.038773 0.398196 -0.032422 -0.002282 0.000020 0.000000 10 H -0.000133 -0.045351 0.392744 -0.044334 -0.001007 0.000064 11 H -0.001327 -0.045504 0.382888 -0.046820 0.000297 0.000133 12 H 0.000133 0.000297 -0.046821 0.382889 -0.045504 -0.001327 13 H 0.000064 -0.001007 -0.044333 0.392744 -0.045351 -0.000132 14 H 0.000000 0.000020 -0.002281 -0.032422 0.398196 -0.038773 15 H 0.000000 0.000000 0.000020 -0.001583 -0.054113 0.400332 16 H 0.000000 0.000000 -0.000074 0.002666 -0.051049 0.393662 7 8 9 10 11 12 1 C 0.400332 0.393662 -0.038773 -0.000133 -0.001327 0.000133 2 C -0.054113 -0.051049 0.398196 -0.045351 -0.045504 0.000297 3 C -0.001583 0.002666 -0.032422 0.392744 0.382888 -0.046821 4 C 0.000020 -0.000074 -0.002282 -0.044334 -0.046820 0.382889 5 C 0.000000 0.000000 0.000020 -0.001007 0.000297 -0.045504 6 C 0.000000 0.000000 0.000000 0.000064 0.000133 -0.001327 7 H 0.463262 -0.018968 0.001977 0.001584 0.000271 0.000007 8 H -0.018968 0.465117 -0.001300 0.000062 -0.000059 -0.000003 9 H 0.001977 -0.001300 0.446657 0.001724 0.001060 0.000477 10 H 0.001584 0.000062 0.001724 0.490197 -0.022753 -0.001510 11 H 0.000271 -0.000059 0.001060 -0.022753 0.492632 0.003303 12 H 0.000007 -0.000003 0.000477 -0.001510 0.003303 0.492631 13 H 0.000001 0.000001 0.001669 0.003005 -0.001510 -0.022753 14 H 0.000000 0.000000 0.000001 0.001669 0.000477 0.001060 15 H 0.000000 0.000000 0.000000 0.000001 0.000007 0.000271 16 H 0.000000 0.000000 0.000000 0.000001 -0.000003 -0.000059 13 14 15 16 1 C 0.000064 0.000000 0.000000 0.000000 2 C -0.001007 0.000020 0.000000 0.000000 3 C -0.044333 -0.002281 0.000020 -0.000074 4 C 0.392744 -0.032422 -0.001583 0.002666 5 C -0.045351 0.398196 -0.054113 -0.051049 6 C -0.000132 -0.038773 0.400332 0.393662 7 H 0.000001 0.000000 0.000000 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 9 H 0.001669 0.000001 0.000000 0.000000 10 H 0.003005 0.001669 0.000001 0.000001 11 H -0.001510 0.000477 0.000007 -0.000003 12 H -0.022753 0.001060 0.000271 -0.000059 13 H 0.490198 0.001724 0.001584 0.000062 14 H 0.001724 0.446657 0.001977 -0.001300 15 H 0.001584 0.001977 0.463262 -0.018968 16 H 0.000062 -0.001300 -0.018968 0.465117 Mulliken atomic charges: 1 1 C -0.425466 2 C -0.222873 3 C -0.452752 4 C -0.452752 5 C -0.222873 6 C -0.425466 7 H 0.207209 8 H 0.209944 9 H 0.222995 10 H 0.224036 11 H 0.236906 12 H 0.236907 13 H 0.224036 14 H 0.222995 15 H 0.207209 16 H 0.209944 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 2 C 0.000121 3 C 0.008190 4 C 0.008191 5 C 0.000122 6 C -0.008312 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= -0.1693 XZ= 0.7875 YZ= 0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= -0.1693 XZ= 0.7875 YZ= 0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3573 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= -10.6688 XXXZ= 18.9096 YYYX= 0.5440 YYYZ= 3.7502 ZZZX= -0.2718 ZZZY= -1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= 3.6347 YYXZ= 1.0083 ZZXY= 1.4117 N-N= 2.109458811456D+02 E-N=-9.599511024911D+02 KE= 2.311246842024D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008503783 -0.000687169 0.053797621 2 6 0.023894055 0.001482216 -0.056328000 3 6 -0.036243554 -0.007760984 0.004043867 4 6 0.036243664 0.007762451 -0.004043982 5 6 -0.023894155 -0.001482536 0.056327875 6 6 0.008503675 0.000688972 -0.053797600 7 1 -0.000564537 -0.000524864 -0.005195372 8 1 0.000846268 0.000390177 -0.005762059 9 1 -0.000505503 0.001063921 0.004847413 10 1 0.006656615 -0.002255617 -0.006356120 11 1 0.004346155 0.009849057 0.002340204 12 1 -0.004345935 -0.009849045 -0.002339998 13 1 -0.006656774 0.002255606 0.006356159 14 1 0.000505511 -0.001065605 -0.004847422 15 1 0.000564581 0.000522534 0.005195359 16 1 -0.000846283 -0.000389115 0.005762055 ------------------------------------------------------------------- Cartesian Forces: Max 0.056328000 RMS 0.018709219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840189 RMS 0.009138562 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=-1.52786198D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04011994 RMS(Int)= 0.00112763 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R2 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R3 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R6 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R7 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R8 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R9 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R12 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R13 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A2 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A3 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A4 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A5 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 0.01157 0.00000 0.05541 0.05522 1.96586 A8 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A9 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90648 A10 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A11 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A12 1.91063 0.00068 0.00000 -0.01752 -0.01777 1.89286 A13 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A15 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A16 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A17 1.91063 -0.00436 0.00000 -0.01921 -0.01951 1.89112 A18 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A19 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A20 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -0.00002 0.00053 0.00000 0.01356 0.01359 0.01357 D2 3.14157 0.00039 0.00000 0.00828 0.00824 -3.13337 D3 3.14158 0.00041 0.00000 0.01075 0.01079 -3.13082 D4 -0.00002 0.00027 0.00000 0.00548 0.00544 0.00542 D5 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D6 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D7 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D8 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D9 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D10 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D13 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03811 D14 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D15 -1.04720 -0.00243 0.00000 -0.03047 -0.03052 -1.07772 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.04720 0.00244 0.00000 0.03048 0.03052 1.07772 D20 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D21 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D22 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D23 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D24 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D25 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D26 -0.00003 -0.00053 0.00000 -0.01351 -0.01354 -0.01357 D27 3.14158 -0.00041 0.00000 -0.01073 -0.01077 3.13081 D28 3.14156 -0.00039 0.00000 -0.00823 -0.00819 3.13337 D29 -0.00001 -0.00027 0.00000 -0.00546 -0.00542 -0.00543 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.088980 0.001800 NO RMS Displacement 0.039600 0.001200 NO Predicted change in Energy=-8.207749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011006 -0.003954 -0.005370 2 6 0 0.026207 0.012534 1.308321 3 6 0 1.315638 0.010485 2.121581 4 6 0 1.167578 -0.736441 3.474430 5 6 0 2.457009 -0.738493 4.287690 6 6 0 2.494220 -0.722008 5.601381 7 1 0 0.893234 -0.032593 -0.582086 8 1 0 -0.942711 0.008116 -0.537314 9 1 0 -0.894237 0.033541 1.861148 10 1 0 2.089396 -0.464951 1.532502 11 1 0 1.614988 1.034346 2.319467 12 1 0 0.868229 -1.760302 3.276545 13 1 0 0.393820 -0.261006 4.063509 14 1 0 3.377453 -0.759501 3.734863 15 1 0 1.589981 -0.693367 6.178096 16 1 0 3.425925 -0.734088 6.133326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314322 0.000000 3 C 2.506813 1.524476 0.000000 4 C 3.746279 2.560414 1.552424 0.000000 5 C 5.006097 3.917841 2.560415 1.524476 0.000000 6 C 6.182833 5.006097 3.746280 2.506812 1.314322 7 H 1.072879 2.080243 2.736804 4.126256 5.163178 8 H 1.072933 2.084512 3.488534 4.593667 5.949469 9 H 2.065283 1.073907 2.225288 2.728852 4.208918 10 H 2.643720 2.129553 1.082476 2.166688 2.793031 11 H 3.021057 2.142601 1.084924 2.160972 2.779543 12 H 3.824758 2.779541 2.160973 1.084924 2.142599 13 H 4.097040 2.793031 2.166689 1.082476 2.129554 14 H 5.103122 4.208919 2.728854 2.225288 1.073907 15 H 6.424461 5.163177 4.126256 2.736803 2.080243 16 H 7.073131 5.949471 4.593670 3.488533 2.084512 6 7 8 9 10 6 C 0.000000 7 H 6.424462 0.000000 8 H 7.073129 1.836941 0.000000 9 H 5.103121 3.028006 2.399087 0.000000 10 H 4.097040 2.467634 3.701567 3.042789 0.000000 11 H 3.824760 3.174633 3.969404 2.740051 1.758484 12 H 3.021054 4.227840 4.577371 2.885742 2.492161 13 H 2.643720 4.677942 4.798575 2.568316 3.053288 14 H 2.065283 5.033467 6.124096 4.731497 2.568316 15 H 1.072879 6.828041 7.211335 5.033466 4.677941 16 H 1.072933 7.211337 8.008326 6.124097 4.798576 11 12 13 14 15 11 H 0.000000 12 H 3.046917 0.000000 13 H 2.492161 1.758484 0.000000 14 H 2.885744 2.740048 3.042790 0.000000 15 H 4.227841 3.174630 2.467634 3.028006 0.000000 16 H 4.577376 3.969399 3.701568 2.399087 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086559 0.139232 -0.103075 2 6 0 -1.912591 -0.400635 0.137312 3 6 0 -0.618240 0.396742 0.250764 4 6 0 0.618239 -0.396741 -0.250760 5 6 0 1.912591 0.400635 -0.137312 6 6 0 3.086559 -0.139233 0.103072 7 1 0 -3.187527 1.197661 -0.246617 8 1 0 -3.974189 -0.460311 -0.165089 9 1 0 -1.838846 -1.463815 0.269545 10 1 0 -0.723619 1.302451 -0.332623 11 1 0 -0.458293 0.672842 1.287704 12 1 0 0.458293 -0.672840 -1.287701 13 1 0 0.723619 -1.302450 0.332626 14 1 0 1.838847 1.463815 -0.269546 15 1 0 3.187526 -1.197661 0.246617 16 1 0 3.974191 0.460308 0.165077 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162866 1.2881836 1.2438667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487315094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.688455772 A.U. after 12 cycles Convg = 0.5953D-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 -0.000637532 -0.001048175 0.001186344 2 6 0.004874063 -0.000939350 0.004204326 3 6 -0.006709241 -0.001970962 0.001393015 4 6 0.006709144 0.001970930 -0.001392946 5 6 -0.004873965 0.000939727 -0.004204197 6 6 0.000637623 0.001047697 -0.001186335 7 1 -0.000502476 -0.000230957 -0.003248592 8 1 0.001063929 0.000293801 -0.001881592 9 1 -0.000806847 0.001396760 0.002490170 10 1 0.002994519 0.001237914 0.000160404 11 1 0.000945061 0.000552016 0.000435087 12 1 -0.000945273 -0.000552071 -0.000435278 13 1 -0.002994375 -0.001237910 -0.000160449 14 1 0.000806837 -0.001396924 -0.002490151 15 1 0.000502455 0.000230930 0.003248601 16 1 -0.001063922 -0.000293426 0.001881594 ------------------------------------------------------------------- Cartesian Forces: Max 0.006709241 RMS 0.002348741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004843876 RMS 0.001850568 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= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.606471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-2.53124567D-03. Quartic linear search produced a step of 0.05130. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.06691886 RMS(Int)= 0.00168453 Iteration 2 RMS(Cart)= 0.00228348 RMS(Int)= 0.00002000 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R2 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 R3 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 R4 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R5 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R6 2.93366 -0.00435 0.00120 -0.01150 -0.01030 2.92336 R7 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R8 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R9 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R10 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R11 2.04558 0.00151 0.00121 0.00373 0.00494 2.05053 R12 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R13 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R14 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 R15 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 A1 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A2 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A3 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 A4 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A5 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A6 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A7 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A8 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A9 1.90648 0.00096 -0.00021 0.00272 0.00248 1.90896 A10 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A11 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A12 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A13 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A14 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A15 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A16 1.90647 0.00096 -0.00021 0.00272 0.00249 1.90896 A17 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A18 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A19 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A20 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A21 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A22 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A23 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A24 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 D1 0.01357 0.00028 0.00070 0.01033 0.01106 0.02463 D2 -3.13337 0.00006 0.00042 -0.00128 -0.00089 -3.13427 D3 -3.13082 0.00041 0.00055 0.01383 0.01443 -3.11639 D4 0.00542 0.00018 0.00028 0.00223 0.00247 0.00789 D5 -2.57788 0.00069 0.00206 0.11204 0.11413 -2.46375 D6 -0.46458 0.00049 0.00303 0.11749 0.12053 -0.34406 D7 1.59430 0.00087 0.00121 0.11583 0.11707 1.71137 D8 0.56894 0.00090 0.00233 0.12332 0.12562 0.69456 D9 2.68223 0.00071 0.00330 0.12876 0.13202 2.81425 D10 -1.54206 0.00108 0.00147 0.12711 0.12856 -1.41350 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02577 0.00018 -0.00110 0.00215 0.00106 1.02683 D13 -1.03811 0.00105 0.00047 0.01490 0.01537 -1.02274 D14 1.03810 -0.00105 -0.00047 -0.01490 -0.01537 1.02274 D15 -1.07772 -0.00087 -0.00157 -0.01275 -0.01431 -1.09203 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.02577 -0.00018 0.00110 -0.00215 -0.00106 -1.02683 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.07772 0.00087 0.00157 0.01275 0.01431 1.09203 D20 2.57788 -0.00069 -0.00206 -0.11204 -0.11413 2.46375 D21 -0.56894 -0.00090 -0.00233 -0.12332 -0.12562 -0.69456 D22 -1.59430 -0.00087 -0.00121 -0.11583 -0.11707 -1.71137 D23 1.54206 -0.00108 -0.00147 -0.12711 -0.12856 1.41351 D24 0.46458 -0.00049 -0.00303 -0.11749 -0.12053 0.34406 D25 -2.68223 -0.00071 -0.00330 -0.12876 -0.13202 -2.81425 D26 -0.01357 -0.00028 -0.00069 -0.01033 -0.01106 -0.02463 D27 3.13081 -0.00041 -0.00055 -0.01383 -0.01442 3.11640 D28 3.13337 -0.00006 -0.00042 0.00128 0.00089 3.13427 D29 -0.00543 -0.00018 -0.00028 -0.00222 -0.00246 -0.00789 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.182805 0.001800 NO RMS Displacement 0.067067 0.001200 NO Predicted change in Energy=-1.484855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005591 -0.033067 0.012651 2 6 0 0.037782 0.044186 1.323993 3 6 0 1.312757 0.044891 2.144658 4 6 0 1.170459 -0.770849 3.451353 5 6 0 2.445434 -0.770146 4.272018 6 6 0 2.488806 -0.692894 5.583361 7 1 0 0.887643 -0.125259 -0.577572 8 1 0 -0.935191 -0.006732 -0.522915 9 1 0 -0.878818 0.128998 1.882002 10 1 0 2.120850 -0.368217 1.549887 11 1 0 1.577082 1.068021 2.399401 12 1 0 0.906134 -1.793979 3.196610 13 1 0 0.362366 -0.357742 4.046124 14 1 0 3.362034 -0.854959 3.714010 15 1 0 1.595573 -0.600703 6.173583 16 1 0 3.418406 -0.719230 6.118926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314332 0.000000 3 C 2.507902 1.516263 0.000000 4 C 3.708381 2.544189 1.546975 0.000000 5 C 4.969207 3.892399 2.544190 1.516262 0.000000 6 C 6.139234 4.969207 3.708381 2.507902 1.314332 7 H 1.074582 2.089719 2.760473 4.090111 5.134308 8 H 1.073164 2.088142 3.488822 4.562066 5.916317 9 H 2.069605 1.076440 2.208860 2.733519 4.191812 10 H 2.645217 2.135481 1.085092 2.163545 2.770722 11 H 3.068196 2.138734 1.086995 2.157171 2.763980 12 H 3.750953 2.763979 2.157171 1.086995 2.138734 13 H 4.063214 2.770721 2.163545 1.085092 2.135481 14 H 5.071140 4.191812 2.733520 2.208860 1.076440 15 H 6.390854 5.134307 4.090111 2.760472 2.089719 16 H 7.034286 5.916317 4.562066 3.488822 2.088142 6 7 8 9 10 6 C 0.000000 7 H 6.390855 0.000000 8 H 7.034286 1.827500 0.000000 9 H 5.071140 3.038837 2.409403 0.000000 10 H 4.063215 2.471014 3.710332 3.058682 0.000000 11 H 3.750955 3.280490 4.000817 2.679722 1.755032 12 H 3.068195 4.126672 4.518805 2.934637 2.493999 13 H 2.645217 4.659241 4.762665 2.541826 3.053453 14 H 2.069605 5.007269 6.094027 4.723267 2.541826 15 H 1.074582 6.804800 7.183359 5.007269 4.659241 16 H 1.073164 7.183360 7.973426 6.094026 4.762665 11 12 13 14 15 11 H 0.000000 12 H 3.045777 0.000000 13 H 2.493999 1.755032 0.000000 14 H 2.934638 2.679722 3.058682 0.000000 15 H 4.126673 3.280488 2.471014 3.038837 0.000000 16 H 4.518806 4.000817 3.710332 2.409404 1.827500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.063901 0.143143 -0.120701 2 6 0 -1.898657 -0.397464 0.157541 3 6 0 -0.603267 0.376888 0.303821 4 6 0 0.603267 -0.376888 -0.303819 5 6 0 1.898657 0.397464 -0.157541 6 6 0 3.063901 -0.143144 0.120699 7 1 0 -3.170988 1.199111 -0.288607 8 1 0 -3.956855 -0.447911 -0.191191 9 1 0 -1.829401 -1.460386 0.312852 10 1 0 -0.706309 1.341070 -0.183171 11 1 0 -0.407400 0.556233 1.357874 12 1 0 0.407400 -0.556233 -1.357873 13 1 0 0.706309 -1.341070 0.183173 14 1 0 1.829401 1.460386 -0.312853 15 1 0 3.170988 -1.199111 0.288605 16 1 0 3.956855 0.447911 0.191190 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7746156 1.3030734 1.2633681 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7678405487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.690134002 A.U. after 10 cycles Convg = 0.6469D-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 -0.000134690 -0.001176368 -0.001489758 2 6 0.001875874 0.000495606 0.003517865 3 6 -0.001446594 -0.000424528 -0.000801738 4 6 0.001446567 0.000424318 0.000801803 5 6 -0.001875842 -0.000495467 -0.003517826 6 6 0.000134717 0.001176463 0.001489730 7 1 -0.000320052 0.000028379 -0.000597531 8 1 0.000185031 -0.000241458 -0.000504069 9 1 -0.000082547 0.001161980 0.000380018 10 1 0.000666211 0.001253018 0.000136197 11 1 -0.000129851 -0.000311578 0.000382207 12 1 0.000129779 0.000311591 -0.000382283 13 1 -0.000666160 -0.001253010 -0.000136202 14 1 0.000082546 -0.001161941 -0.000380023 15 1 0.000320049 -0.000028359 0.000597537 16 1 -0.000185038 0.000241355 0.000504073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003517865 RMS 0.001066094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002676033 RMS 0.000764011 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 2 3 Trust test= 1.13D+00 RLast= 4.33D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.990 Quartic linear search produced a step of 1.38657. Iteration 1 RMS(Cart)= 0.09323404 RMS(Int)= 0.00325768 Iteration 2 RMS(Cart)= 0.00434891 RMS(Int)= 0.00005685 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00005655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R2 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 R3 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 R4 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R5 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R6 2.92336 -0.00039 -0.01428 0.00000 -0.01428 2.90908 R7 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R8 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R9 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R10 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R11 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R12 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R13 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R14 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 R15 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 A1 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A2 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A3 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 A4 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A5 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A6 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A7 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A8 1.90643 0.00081 0.02123 0.00000 0.02123 1.92765 A9 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A10 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A11 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A12 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A13 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A14 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A15 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A16 1.90896 0.00031 0.00345 0.00000 0.00342 1.91237 A17 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A18 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A19 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A20 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A21 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A22 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A23 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A24 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 D1 0.02463 -0.00012 0.01534 0.00000 0.01545 0.04008 D2 -3.13427 0.00004 -0.00124 0.00000 -0.00135 -3.13562 D3 -3.11639 -0.00025 0.02000 0.00000 0.02011 -3.09628 D4 0.00789 -0.00009 0.00343 0.00000 0.00332 0.01121 D5 -2.46375 0.00079 0.15825 0.00000 0.15833 -2.30542 D6 -0.34406 0.00082 0.16712 0.00000 0.16718 -0.17688 D7 1.71137 0.00087 0.16232 0.00000 0.16242 1.87379 D8 0.69456 0.00063 0.17419 0.00000 0.17410 0.86866 D9 2.81425 0.00066 0.18305 0.00000 0.18296 2.99721 D10 -1.41350 0.00072 0.17826 0.00000 0.17820 -1.23531 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.02683 0.00014 0.00147 0.00000 0.00146 1.02829 D13 -1.02274 0.00036 0.02131 0.00000 0.02129 -1.00145 D14 1.02274 -0.00036 -0.02131 0.00000 -0.02129 1.00145 D15 -1.09203 -0.00021 -0.01984 0.00000 -0.01982 -1.11185 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02683 -0.00014 -0.00147 0.00000 -0.00146 -1.02829 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.09203 0.00021 0.01984 0.00000 0.01982 1.11185 D20 2.46375 -0.00079 -0.15825 0.00000 -0.15833 2.30542 D21 -0.69456 -0.00063 -0.17419 0.00000 -0.17410 -0.86866 D22 -1.71137 -0.00087 -0.16232 0.00000 -0.16242 -1.87379 D23 1.41351 -0.00072 -0.17826 0.00000 -0.17820 1.23531 D24 0.34406 -0.00082 -0.16712 0.00000 -0.16718 0.17688 D25 -2.81425 -0.00066 -0.18305 0.00000 -0.18296 -2.99721 D26 -0.02463 0.00012 -0.01533 0.00000 -0.01545 -0.04008 D27 3.11640 0.00025 -0.01999 0.00000 -0.02010 3.09630 D28 3.13427 -0.00004 0.00124 0.00000 0.00135 3.13562 D29 -0.00789 0.00009 -0.00342 0.00000 -0.00330 -0.01119 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.253467 0.001800 NO RMS Displacement 0.093504 0.001200 NO Predicted change in Energy=-1.151677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001540 -0.073012 0.042885 2 6 0 0.053823 0.086203 1.346504 3 6 0 1.307246 0.090181 2.179307 4 6 0 1.175970 -0.816144 3.416704 5 6 0 2.429393 -0.812165 4.249508 6 6 0 2.481675 -0.652949 5.553127 7 1 0 0.876273 -0.255116 -0.558355 8 1 0 -0.922339 -0.025636 -0.501698 9 1 0 -0.854441 0.261119 1.903960 10 1 0 2.159814 -0.234092 1.584928 11 1 0 1.521159 1.105679 2.512193 12 1 0 0.962056 -1.831641 3.083817 13 1 0 0.323402 -0.491871 4.011083 14 1 0 3.337657 -0.987080 3.692053 15 1 0 1.606941 -0.470849 6.154367 16 1 0 3.405556 -0.700310 6.097709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314346 0.000000 3 C 2.509143 1.504874 0.000000 4 C 3.648861 2.521740 1.539419 0.000000 5 C 4.912890 3.857179 2.521740 1.504874 0.000000 6 C 6.070433 4.912890 3.648861 2.509143 1.314346 7 H 1.076944 2.102715 2.792805 4.025626 5.083112 8 H 1.073484 2.093144 3.488875 4.514607 5.867426 9 H 2.075559 1.079951 2.185846 2.751628 4.175775 10 H 2.657440 2.143510 1.088720 2.159198 2.739859 11 H 3.129862 2.133363 1.089866 2.151906 2.742494 12 H 3.641790 2.742493 2.151905 1.089866 2.133364 13 H 4.003202 2.739858 2.159198 1.088720 2.143509 14 H 5.028083 4.175775 2.751629 2.185846 1.079951 15 H 6.331335 5.083112 4.025627 2.792805 2.102715 16 H 6.974361 5.867424 4.514605 3.488876 2.093144 6 7 8 9 10 6 C 0.000000 7 H 6.331334 0.000000 8 H 6.974363 1.814077 0.000000 9 H 5.028082 3.053664 2.423640 0.000000 10 H 4.003203 2.498316 3.727886 3.071278 0.000000 11 H 3.641791 3.419927 4.041546 2.593589 1.750053 12 H 3.129864 3.969661 4.434921 3.011871 2.496690 13 H 2.657440 4.608848 4.704725 2.528690 3.053700 14 H 2.075559 4.965898 6.054708 4.725353 2.528691 15 H 1.076944 6.755816 7.134331 4.965898 4.608849 16 H 1.073484 7.134329 7.920734 6.054705 4.704723 11 12 13 14 15 11 H 0.000000 12 H 3.044208 0.000000 13 H 2.496689 1.750053 0.000000 14 H 3.011872 2.593591 3.071277 0.000000 15 H 3.969663 3.419928 2.498316 3.053664 0.000000 16 H 4.434915 4.041552 3.727885 2.423640 1.814077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.028051 0.154369 0.140058 2 6 0 1.878626 -0.398561 -0.177111 3 6 0 0.579980 0.334262 -0.379927 4 6 0 -0.579980 -0.334261 0.379928 5 6 0 -1.878627 0.398561 0.177112 6 6 0 -3.028051 -0.154370 -0.140058 7 1 0 3.137174 1.210126 0.322484 8 1 0 3.931404 -0.418309 0.231502 9 1 0 1.822182 -1.463961 -0.344539 10 1 0 0.672819 1.369477 -0.055856 11 1 0 0.334762 0.355562 -1.441634 12 1 0 -0.334761 -0.355563 1.441635 13 1 0 -0.672818 -1.369476 0.055857 14 1 0 -1.822183 1.463961 0.344539 15 1 0 -3.137174 -1.210127 -0.322481 16 1 0 -3.931402 0.418310 -0.231517 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9492322 1.3261756 1.2944955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5428852610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.691114331 A.U. after 12 cycles Convg = 0.6061D-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 0.000434429 -0.001725628 -0.005093249 2 6 -0.002657498 0.003665175 0.001962402 3 6 0.006263254 0.002129140 -0.003075449 4 6 -0.006263191 -0.002129584 0.003075617 5 6 0.002657441 -0.003665347 -0.001962531 6 6 -0.000434411 0.001726530 0.005093072 7 1 0.000232088 0.000900886 0.002921743 8 1 -0.001154153 -0.000807164 0.001494626 9 1 0.000712812 0.000137248 -0.002464506 10 1 -0.002497897 0.000753824 0.000017945 11 1 -0.001540528 -0.001723008 -0.000056129 12 1 0.001540647 0.001723112 0.000056226 13 1 0.002497798 -0.000753829 -0.000017903 14 1 -0.000712769 -0.000136938 0.002464440 15 1 -0.000232059 -0.000900831 -0.002921744 16 1 0.001154037 0.000806412 -0.001494558 ------------------------------------------------------------------- Cartesian Forces: Max 0.006263254 RMS 0.002407016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005393544 RMS 0.001462384 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 Eigenvalues --- 0.00172 0.00237 0.00237 0.01274 0.01336 Eigenvalues --- 0.02681 0.02681 0.02682 0.02791 0.03969 Eigenvalues --- 0.04001 0.05323 0.05336 0.09070 0.09155 Eigenvalues --- 0.12697 0.12745 0.15445 0.15995 0.16000 Eigenvalues --- 0.16000 0.16007 0.16121 0.20851 0.21934 Eigenvalues --- 0.22001 0.23411 0.27609 0.28519 0.30300 Eigenvalues --- 0.37089 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.37421 Eigenvalues --- 0.53930 0.595181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-1.66231605D-03. Quartic linear search produced a step of 0.02924. Iteration 1 RMS(Cart)= 0.07976134 RMS(Int)= 0.00231303 Iteration 2 RMS(Cart)= 0.00364242 RMS(Int)= 0.00009580 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00009572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R2 2.03513 -0.00159 0.00013 -0.00351 -0.00338 2.03175 R3 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 R4 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R5 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R6 2.90908 0.00539 -0.00042 0.01445 0.01404 2.92311 R7 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R8 2.05955 -0.00192 0.00016 -0.00474 -0.00458 2.05497 R9 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R10 2.05955 -0.00193 0.00016 -0.00474 -0.00458 2.05497 R11 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R12 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R13 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R14 2.03513 -0.00159 0.00013 -0.00351 -0.00338 2.03175 R15 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 A1 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A2 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A3 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 A4 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A5 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A6 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A7 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A8 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A9 1.91237 -0.00062 0.00010 -0.00384 -0.00374 1.90863 A10 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A11 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A12 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A13 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A14 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A15 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A16 1.91237 -0.00062 0.00010 -0.00384 -0.00374 1.90863 A17 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A18 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A19 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A20 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A21 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A22 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A23 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A24 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 D1 0.04008 -0.00090 0.00045 -0.03675 -0.03619 0.00389 D2 -3.13562 -0.00005 -0.00004 0.01001 0.00986 -3.12575 D3 -3.09628 -0.00138 0.00059 -0.05117 -0.05047 3.13644 D4 0.01121 -0.00054 0.00010 -0.00440 -0.00442 0.00679 D5 -2.30542 0.00077 0.00463 0.16058 0.16529 -2.14013 D6 -0.17688 0.00114 0.00489 0.16160 0.16656 -0.01032 D7 1.87379 0.00077 0.00475 0.16118 0.16601 2.03980 D8 0.86866 0.00002 0.00509 0.11630 0.12132 0.98998 D9 2.99721 0.00039 0.00535 0.11732 0.12259 3.11980 D10 -1.23531 0.00002 0.00521 0.11690 0.12204 -1.11327 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.02829 0.00015 0.00004 0.00306 0.00310 1.03140 D13 -1.00145 -0.00055 0.00062 -0.00554 -0.00492 -1.00636 D14 1.00145 0.00055 -0.00062 0.00554 0.00492 1.00637 D15 -1.11185 0.00069 -0.00058 0.00859 0.00802 -1.10383 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02829 -0.00015 -0.00004 -0.00306 -0.00310 -1.03139 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.11185 -0.00069 0.00058 -0.00859 -0.00802 1.10383 D20 2.30542 -0.00077 -0.00463 -0.16058 -0.16529 2.14013 D21 -0.86866 -0.00002 -0.00509 -0.11631 -0.12132 -0.98999 D22 -1.87379 -0.00077 -0.00475 -0.16118 -0.16601 -2.03980 D23 1.23531 -0.00002 -0.00521 -0.11690 -0.12204 1.11326 D24 0.17688 -0.00114 -0.00489 -0.16160 -0.16656 0.01032 D25 -2.99721 -0.00039 -0.00535 -0.11732 -0.12259 -3.11980 D26 -0.04008 0.00090 -0.00045 0.03675 0.03619 -0.00389 D27 3.09630 0.00138 -0.00059 0.05115 0.05045 -3.13644 D28 3.13562 0.00005 0.00004 -0.01001 -0.00986 3.12576 D29 -0.01119 0.00054 -0.00010 0.00439 0.00440 -0.00679 Item Value Threshold Converged? Maximum Force 0.005394 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.231624 0.001800 NO RMS Displacement 0.080176 0.001200 NO Predicted change in Energy=-1.044246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006322 -0.098090 0.069621 2 6 0 0.052041 0.152462 1.360966 3 6 0 1.300034 0.133177 2.207584 4 6 0 1.183182 -0.859138 3.388427 5 6 0 2.431175 -0.878421 4.235046 6 6 0 2.476894 -0.627868 5.526390 7 1 0 0.885369 -0.347187 -0.497110 8 1 0 -0.914407 -0.074187 -0.482180 9 1 0 -0.857601 0.383689 1.891121 10 1 0 2.159607 -0.128817 1.597594 11 1 0 1.480670 1.128729 2.606056 12 1 0 1.002545 -1.854690 2.989955 13 1 0 0.323609 -0.597144 3.998417 14 1 0 3.340817 -1.109650 3.704891 15 1 0 1.597847 -0.378771 6.093120 16 1 0 3.397622 -0.651773 6.078192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316221 0.000000 3 C 2.509594 1.508185 0.000000 4 C 3.602592 2.532472 1.546846 0.000000 5 C 4.882581 3.870831 2.532471 1.508185 0.000000 6 C 6.013379 4.882580 3.602591 2.509594 1.316221 7 H 1.075154 2.096790 2.778140 3.930417 5.006498 8 H 1.073684 2.093461 3.490212 4.471871 5.838829 9 H 2.072761 1.077952 2.195061 2.819812 4.231188 10 H 2.640508 2.139380 1.086092 2.166532 2.755324 11 H 3.179983 2.131743 1.087443 2.156900 2.754218 12 H 3.550557 2.754219 2.156900 1.087444 2.131744 13 H 3.973056 2.755324 2.166531 1.086092 2.139379 14 H 5.035603 4.231189 2.819812 2.195061 1.077952 15 H 6.236528 5.006497 3.930417 2.778141 2.096790 16 H 6.921735 5.838829 4.471871 3.490212 2.093461 6 7 8 9 10 6 C 0.000000 7 H 6.236528 0.000000 8 H 6.921734 1.820424 0.000000 9 H 5.035602 3.045615 2.417734 0.000000 10 H 3.973055 2.461534 3.711874 3.074470 0.000000 11 H 3.550555 3.487456 4.089084 2.556116 1.749106 12 H 3.179984 3.800778 4.347484 3.110935 2.501219 13 H 2.640508 4.537380 4.677812 2.607295 3.058460 14 H 2.072761 4.926193 6.058934 4.811085 2.607296 15 H 1.075154 6.628707 7.045479 4.926192 4.537380 16 H 1.073684 7.045479 7.871828 6.058933 4.677812 11 12 13 14 15 11 H 0.000000 12 H 3.045779 0.000000 13 H 2.501219 1.749106 0.000000 14 H 3.110936 2.556117 3.074470 0.000000 15 H 3.800777 3.487457 2.461534 3.045615 0.000000 16 H 4.347484 4.089084 3.711873 2.417734 1.820424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997290 -0.182636 0.151928 2 6 0 -1.879315 0.420717 -0.192364 3 6 0 -0.563982 -0.268453 -0.456113 4 6 0 0.563982 0.268453 0.456115 5 6 0 1.879315 -0.420717 0.192364 6 6 0 2.997289 0.182636 -0.151930 7 1 0 -3.057504 -1.248610 0.278534 8 1 0 -3.905195 0.361518 0.331932 9 1 0 -1.862561 1.493793 -0.293398 10 1 0 -0.669177 -1.339565 -0.310341 11 1 0 -0.276882 -0.112326 -1.493288 12 1 0 0.276882 0.112326 1.493289 13 1 0 0.669177 1.339565 0.310342 14 1 0 1.862562 -1.493793 0.293399 15 1 0 3.057503 1.248611 -0.278535 16 1 0 3.905195 -0.361517 -0.331932 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8538481 1.3394092 1.3161625 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6060627861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.692217957 A.U. after 12 cycles Convg = 0.4958D-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 0.000181258 -0.001399563 -0.000704150 2 6 -0.001443548 -0.000997776 0.000415957 3 6 0.002873996 0.002765951 -0.001792814 4 6 -0.002874028 -0.002765700 0.001792723 5 6 0.001443514 0.000997524 -0.000416019 6 6 -0.000181331 0.001399151 0.000704265 7 1 0.000342396 0.000680105 0.000891520 8 1 -0.000222794 0.000350183 0.000683936 9 1 0.000389100 0.000687309 -0.000742776 10 1 -0.000852683 -0.000120927 -0.000004515 11 1 -0.000302955 -0.000905032 0.000758118 12 1 0.000303071 0.000905036 -0.000758003 13 1 0.000852642 0.000120914 0.000004517 14 1 -0.000389093 -0.000687235 0.000742764 15 1 -0.000342368 -0.000679960 -0.000891557 16 1 0.000222823 -0.000349981 -0.000683968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874028 RMS 0.001123240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001183985 RMS 0.000577135 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= 1.06D+00 RLast= 5.14D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00165 0.00237 0.00237 0.01263 0.01462 Eigenvalues --- 0.02637 0.02681 0.02682 0.02942 0.03921 Eigenvalues --- 0.04000 0.05109 0.05329 0.09095 0.09473 Eigenvalues --- 0.12073 0.12705 0.13784 0.15999 0.16000 Eigenvalues --- 0.16000 0.16018 0.16079 0.20547 0.21947 Eigenvalues --- 0.22000 0.24034 0.27751 0.28519 0.30341 Eigenvalues --- 0.36428 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37454 Eigenvalues --- 0.53930 0.596631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-4.72938785D-04. Quartic linear search produced a step of 0.47766. Iteration 1 RMS(Cart)= 0.07648864 RMS(Int)= 0.00210098 Iteration 2 RMS(Cart)= 0.00279079 RMS(Int)= 0.00006162 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00006159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48730 -0.00079 0.00169 -0.00294 -0.00125 2.48605 R2 2.03175 -0.00035 -0.00162 -0.00028 -0.00189 2.02985 R3 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 R4 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R5 2.03703 -0.00055 -0.00180 -0.00081 -0.00262 2.03442 R6 2.92311 0.00113 0.00670 0.00169 0.00839 2.93150 R7 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R8 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R9 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R10 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R11 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R12 2.48730 -0.00079 0.00169 -0.00294 -0.00125 2.48605 R13 2.03703 -0.00055 -0.00180 -0.00081 -0.00262 2.03442 R14 2.03175 -0.00035 -0.00162 -0.00028 -0.00189 2.02985 R15 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 A1 2.13277 -0.00081 -0.00512 -0.00346 -0.00870 2.12407 A2 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A3 2.02126 0.00118 0.00640 0.00572 0.01199 2.03325 A4 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A5 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A6 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A7 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94479 A8 1.92059 -0.00002 -0.00337 -0.00151 -0.00492 1.91568 A9 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A10 1.91111 0.00041 0.00179 -0.00111 0.00063 1.91174 A11 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A12 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A13 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94479 A14 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A15 1.91111 0.00041 0.00179 -0.00111 0.00063 1.91174 A16 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A17 1.92059 -0.00002 -0.00337 -0.00151 -0.00492 1.91568 A18 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A19 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A20 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A21 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A22 2.13277 -0.00081 -0.00512 -0.00346 -0.00870 2.12407 A23 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A24 2.02126 0.00118 0.00640 0.00572 0.01199 2.03325 D1 0.00389 -0.00036 -0.01729 -0.00356 -0.02081 -0.01692 D2 -3.12575 -0.00055 0.00471 -0.03701 -0.03234 3.12509 D3 3.13644 0.00024 -0.02411 0.03173 0.00766 -3.13909 D4 0.00679 0.00005 -0.00211 -0.00173 -0.00387 0.00292 D5 -2.14013 0.00009 0.07895 0.06170 0.14064 -1.99949 D6 -0.01032 -0.00017 0.07956 0.05200 0.13160 0.12128 D7 2.03980 0.00061 0.07930 0.06692 0.14626 2.18606 D8 0.98998 0.00027 0.05795 0.09383 0.15172 1.14170 D9 3.11980 0.00001 0.05855 0.08413 0.14267 -3.02071 D10 -1.11327 0.00079 0.05829 0.09905 0.15733 -0.95593 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.03140 -0.00019 0.00148 -0.00402 -0.00255 1.02884 D13 -1.00636 -0.00050 -0.00235 -0.00982 -0.01217 -1.01854 D14 1.00637 0.00050 0.00235 0.00982 0.01217 1.01853 D15 -1.10383 0.00031 0.00383 0.00580 0.00962 -1.09421 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.03139 0.00019 -0.00148 0.00402 0.00255 -1.02884 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.10383 -0.00031 -0.00383 -0.00580 -0.00962 1.09421 D20 2.14013 -0.00009 -0.07895 -0.06170 -0.14064 1.99949 D21 -0.98999 -0.00027 -0.05795 -0.09382 -0.15171 -1.14170 D22 -2.03980 -0.00061 -0.07930 -0.06692 -0.14626 -2.18606 D23 1.11326 -0.00079 -0.05830 -0.09904 -0.15733 0.95594 D24 0.01032 0.00017 -0.07956 -0.05201 -0.13160 -0.12128 D25 -3.11980 -0.00001 -0.05856 -0.08413 -0.14267 3.02072 D26 -0.00389 0.00036 0.01729 0.00356 0.02080 0.01692 D27 -3.13644 -0.00024 0.02410 -0.03171 -0.00765 3.13910 D28 3.12576 0.00055 -0.00471 0.03700 0.03233 -3.12510 D29 -0.00679 -0.00005 0.00210 0.00174 0.00388 -0.00292 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.220342 0.001800 NO RMS Displacement 0.076735 0.001200 NO Predicted change in Energy=-3.946342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011118 -0.135985 0.107345 2 6 0 0.050299 0.191243 1.380955 3 6 0 1.292544 0.170897 2.237647 4 6 0 1.190671 -0.896858 3.358365 5 6 0 2.432916 -0.917205 4.215056 6 6 0 2.472098 -0.589976 5.488666 7 1 0 0.894301 -0.434674 -0.426113 8 1 0 -0.901015 -0.101781 -0.457581 9 1 0 -0.853138 0.500289 1.878239 10 1 0 2.160341 -0.033121 1.620265 11 1 0 1.437434 1.141979 2.701301 12 1 0 1.045780 -1.867940 2.894712 13 1 0 0.322874 -0.692840 3.975748 14 1 0 3.336353 -1.226248 3.717770 15 1 0 1.588916 -0.291284 6.022124 16 1 0 3.384232 -0.624176 6.053589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315559 0.000000 3 C 2.504879 1.509142 0.000000 4 C 3.541102 2.528747 1.551286 0.000000 5 C 4.832049 3.864926 2.528747 1.509141 0.000000 6 C 5.934741 4.832050 3.541101 2.504878 1.315559 7 H 1.074153 2.090360 2.760603 3.824097 4.913311 8 H 1.073451 2.090711 3.485729 4.423656 5.797719 9 H 2.070712 1.076568 2.200369 2.884431 4.274126 10 H 2.630336 2.135389 1.084369 2.169630 2.754785 11 H 3.224310 2.138073 1.085803 2.156266 2.742751 12 H 3.440873 2.742750 2.156266 1.085803 2.138072 13 H 3.920691 2.754786 2.169630 1.084369 2.135389 14 H 5.028024 4.274124 2.884429 2.200368 1.076568 15 H 6.123575 4.913311 3.824096 2.760603 2.090360 16 H 6.853762 5.797718 4.423654 3.485729 2.090711 6 7 8 9 10 6 C 0.000000 7 H 6.123575 0.000000 8 H 6.853763 1.826189 0.000000 9 H 5.028026 3.039365 2.412641 0.000000 10 H 3.920689 2.439624 3.700548 3.071177 0.000000 11 H 3.440873 3.544227 4.122355 2.517125 1.752739 12 H 3.224310 3.620093 4.259952 3.201189 2.496602 13 H 2.630336 4.446297 4.636987 2.684418 3.059381 14 H 2.070712 4.874625 6.054194 4.890463 2.684415 15 H 1.074153 6.487126 6.944223 4.874627 4.446294 16 H 1.073451 6.944221 7.812271 6.054195 4.636984 11 12 13 14 15 11 H 0.000000 12 H 3.041450 0.000000 13 H 2.496602 1.752739 0.000000 14 H 3.201188 2.517125 3.071177 0.000000 15 H 3.620091 3.544227 2.439624 3.039365 0.000000 16 H 4.259949 4.122356 3.700548 2.412641 1.826189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955442 0.222124 0.145984 2 6 0 1.870897 -0.456525 -0.160438 3 6 0 0.544002 0.160741 -0.529004 4 6 0 -0.544003 -0.160742 0.529004 5 6 0 -1.870897 0.456525 0.160439 6 6 0 -2.955442 -0.222123 -0.145985 7 1 0 2.970092 1.296152 0.138724 8 1 0 3.876454 -0.267703 0.399171 9 1 0 1.898757 -1.532727 -0.156943 10 1 0 0.652909 1.235608 -0.622040 11 1 0 0.212381 -0.222433 -1.489303 12 1 0 -0.212381 0.222432 1.489303 13 1 0 -0.652910 -1.235609 0.622040 14 1 0 -1.898755 1.532727 0.156942 15 1 0 -2.970092 -1.296151 -0.138727 16 1 0 -3.876452 0.267705 -0.399175 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9224918 1.3639503 1.3466058 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1272457961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.692484775 A.U. after 12 cycles Convg = 0.5131D-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 0.000030896 0.000893813 -0.000517964 2 6 0.000066312 0.001518285 0.000373306 3 6 -0.000660582 0.000182463 -0.000547825 4 6 0.000660593 -0.000182722 0.000547847 5 6 -0.000066246 -0.001517791 -0.000373270 6 6 -0.000030765 -0.000893426 0.000517876 7 1 0.000009460 -0.000622438 -0.000404844 8 1 0.000114999 -0.000666198 -0.000051851 9 1 -0.000237262 -0.000562339 0.000547743 10 1 0.000469426 -0.000192032 0.000208805 11 1 0.000023277 -0.000205982 -0.000048993 12 1 -0.000023407 0.000205950 0.000048879 13 1 -0.000469376 0.000192036 -0.000208815 14 1 0.000237213 0.000562137 -0.000547695 15 1 -0.000009499 0.000622243 0.000404891 16 1 -0.000115039 0.000666001 0.000051910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518285 RMS 0.000512967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001037178 RMS 0.000343919 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= 6.76D-01 RLast= 5.08D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00180 0.00237 0.00237 0.01257 0.01575 Eigenvalues --- 0.02681 0.02682 0.02684 0.03340 0.04078 Eigenvalues --- 0.04082 0.05151 0.05361 0.08982 0.09233 Eigenvalues --- 0.12310 0.12630 0.13829 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16080 0.20460 0.21958 Eigenvalues --- 0.22000 0.23748 0.27732 0.28519 0.30415 Eigenvalues --- 0.36487 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37262 0.37474 Eigenvalues --- 0.53930 0.602541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-8.54457046D-05. Quartic linear search produced a step of -0.20039. Iteration 1 RMS(Cart)= 0.00820340 RMS(Int)= 0.00006866 Iteration 2 RMS(Cart)= 0.00009352 RMS(Int)= 0.00002747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R2 2.02985 0.00038 0.00038 0.00065 0.00103 2.03088 R3 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 R4 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R5 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R6 2.93150 0.00054 -0.00168 0.00255 0.00086 2.93237 R7 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R8 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R9 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R10 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R11 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R12 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R13 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R14 2.02985 0.00038 0.00038 0.00065 0.00103 2.03088 R15 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 A1 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A2 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A3 2.03325 -0.00048 -0.00240 -0.00039 -0.00283 2.03042 A4 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A5 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A6 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A7 1.94479 -0.00001 0.00192 -0.00358 -0.00166 1.94313 A8 1.91568 0.00035 0.00099 0.00274 0.00374 1.91941 A9 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A10 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A11 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A12 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A13 1.94479 -0.00001 0.00192 -0.00358 -0.00166 1.94313 A14 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A15 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A16 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A17 1.91568 0.00035 0.00099 0.00274 0.00373 1.91941 A18 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A19 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A20 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A21 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A22 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A23 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A24 2.03325 -0.00048 -0.00240 -0.00039 -0.00283 2.03042 D1 -0.01692 0.00017 0.00417 -0.00613 -0.00197 -0.01889 D2 3.12509 0.00069 0.00648 0.01643 0.02292 -3.13517 D3 -3.13909 -0.00078 -0.00153 -0.02249 -0.02404 3.12005 D4 0.00292 -0.00026 0.00078 0.00007 0.00086 0.00377 D5 -1.99949 0.00024 -0.02818 0.03904 0.01086 -1.98863 D6 0.12128 0.00010 -0.02637 0.03591 0.00953 0.13081 D7 2.18606 0.00029 -0.02931 0.04224 0.01292 2.19898 D8 1.14170 -0.00026 -0.03040 0.01728 -0.01310 1.12860 D9 -3.02071 -0.00040 -0.02859 0.01415 -0.01444 -3.03515 D10 -0.95593 -0.00021 -0.03153 0.02048 -0.01104 -0.96697 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.02884 0.00004 0.00051 -0.00057 -0.00006 1.02879 D13 -1.01854 0.00023 0.00244 -0.00032 0.00212 -1.01641 D14 1.01853 -0.00023 -0.00244 0.00032 -0.00212 1.01641 D15 -1.09421 -0.00019 -0.00193 -0.00025 -0.00218 -1.09639 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02884 -0.00004 -0.00051 0.00057 0.00006 -1.02879 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.09421 0.00019 0.00193 0.00025 0.00218 1.09639 D20 1.99949 -0.00024 0.02818 -0.03904 -0.01086 1.98863 D21 -1.14170 0.00026 0.03040 -0.01729 0.01310 -1.12860 D22 -2.18606 -0.00029 0.02931 -0.04224 -0.01292 -2.19898 D23 0.95594 0.00021 0.03153 -0.02048 0.01104 0.96697 D24 -0.12128 -0.00010 0.02637 -0.03591 -0.00952 -0.13080 D25 3.02072 0.00040 0.02859 -0.01416 0.01443 3.03515 D26 0.01692 -0.00017 -0.00417 0.00613 0.00197 0.01889 D27 3.13910 0.00078 0.00153 0.02249 0.02404 -3.12005 D28 -3.12510 -0.00069 -0.00648 -0.01642 -0.02292 3.13517 D29 -0.00292 0.00026 -0.00078 -0.00006 -0.00085 -0.00377 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.022393 0.001800 NO RMS Displacement 0.008223 0.001200 NO Predicted change in Energy=-6.113595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014008 -0.131976 0.110012 2 6 0 0.054784 0.200790 1.382613 3 6 0 1.295625 0.173722 2.240323 4 6 0 1.187590 -0.899682 3.355688 5 6 0 2.428432 -0.926749 4.213398 6 6 0 2.469208 -0.593984 5.486000 7 1 0 0.894607 -0.439331 -0.423890 8 1 0 -0.900812 -0.113631 -0.451014 9 1 0 -0.850033 0.498051 1.885492 10 1 0 2.166211 -0.030857 1.626227 11 1 0 1.442741 1.141016 2.710893 12 1 0 1.040475 -1.866976 2.885118 13 1 0 0.317004 -0.695102 3.969784 14 1 0 3.333248 -1.224012 3.710520 15 1 0 1.588608 -0.286631 6.019901 16 1 0 3.384027 -0.612330 6.047025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316021 0.000000 3 C 2.504840 1.508671 0.000000 4 C 3.535687 2.527313 1.551743 0.000000 5 C 4.826892 3.862498 2.527313 1.508671 0.000000 6 C 5.928128 4.826892 3.535687 2.504840 1.316021 7 H 1.074696 2.092489 2.763092 3.818765 4.908628 8 H 1.073304 2.091461 3.485714 4.412513 5.788071 9 H 2.072638 1.077007 2.198850 2.875246 4.265857 10 H 2.634599 2.138021 1.084844 2.168776 2.750425 11 H 3.228989 2.138873 1.085696 2.155298 2.739482 12 H 3.430025 2.739482 2.155298 1.085696 2.138873 13 H 3.912385 2.750424 2.168776 1.084844 2.138021 14 H 5.017325 4.265857 2.875247 2.198850 1.077007 15 H 6.118013 4.908629 3.818766 2.763093 2.092489 16 H 6.843676 5.788071 4.412514 3.485714 2.091461 6 7 8 9 10 6 C 0.000000 7 H 6.118012 0.000000 8 H 6.843676 1.824924 0.000000 9 H 5.017325 3.042317 2.415779 0.000000 10 H 3.912386 2.446795 3.705187 3.073221 0.000000 11 H 3.430026 3.553140 4.130863 2.520219 1.753053 12 H 3.228989 3.606797 4.239409 3.188514 2.494678 13 H 2.634599 4.438852 4.622190 2.670180 3.058275 14 H 2.072638 4.863747 6.039749 4.878121 2.670181 15 H 1.074696 6.482854 6.935408 4.863747 4.438853 16 H 1.073304 6.935408 7.799555 6.039749 4.622190 11 12 13 14 15 11 H 0.000000 12 H 3.039768 0.000000 13 H 2.494678 1.753053 0.000000 14 H 3.188515 2.520218 3.073221 0.000000 15 H 3.606798 3.553140 2.446795 3.042317 0.000000 16 H 4.239410 4.130863 3.705187 2.415779 1.824924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.952187 0.222541 -0.144022 2 6 0 -1.868940 -0.457347 0.166199 3 6 0 -0.541351 0.158488 0.532727 4 6 0 0.541351 -0.158488 -0.532726 5 6 0 1.868939 0.457347 -0.166198 6 6 0 2.952187 -0.222541 0.144021 7 1 0 -2.967251 1.297126 -0.140467 8 1 0 -3.868338 -0.265580 -0.416759 9 1 0 -1.890724 -1.533938 0.145647 10 1 0 -0.646224 1.233742 0.631298 11 1 0 -0.203312 -0.229844 1.488585 12 1 0 0.203312 0.229844 -1.488584 13 1 0 0.646224 -1.233742 -0.631297 14 1 0 1.890724 1.533938 -0.145648 15 1 0 2.967252 -1.297126 0.140465 16 1 0 3.868339 0.265580 0.416758 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8332853 1.3668610 1.3499647 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1831705918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.692528357 A.U. after 12 cycles Convg = 0.4298D-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 -0.000083932 -0.000376180 -0.000007166 2 6 -0.000160149 -0.000337042 0.000244248 3 6 0.000222289 0.000633692 -0.000263398 4 6 -0.000222275 -0.000633657 0.000263414 5 6 0.000160107 0.000336780 -0.000244168 6 6 0.000083914 0.000376177 0.000007126 7 1 0.000003646 0.000246769 -0.000065429 8 1 0.000015635 0.000132235 -0.000131132 9 1 0.000069794 0.000201441 -0.000107970 10 1 -0.000033057 0.000051184 0.000033137 11 1 0.000052745 -0.000056650 -0.000142125 12 1 -0.000052729 0.000056652 0.000142123 13 1 0.000033048 -0.000051173 -0.000033132 14 1 -0.000069760 -0.000201282 0.000107928 15 1 -0.000003632 -0.000246680 0.000065413 16 1 -0.000015644 -0.000132265 0.000131131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633692 RMS 0.000209751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000664923 RMS 0.000125784 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= 7.13D-01 RLast= 6.40D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00237 0.00237 0.01261 0.01646 Eigenvalues --- 0.02652 0.02681 0.02681 0.03898 0.04093 Eigenvalues --- 0.04532 0.05158 0.05372 0.08956 0.09157 Eigenvalues --- 0.12291 0.12619 0.13828 0.15997 0.16000 Eigenvalues --- 0.16000 0.16005 0.16121 0.20269 0.21956 Eigenvalues --- 0.22001 0.23442 0.27718 0.28519 0.30112 Eigenvalues --- 0.36509 0.37188 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37266 0.37506 Eigenvalues --- 0.53930 0.595951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-6.48216842D-06. Quartic linear search produced a step of -0.22205. Iteration 1 RMS(Cart)= 0.00698952 RMS(Int)= 0.00001975 Iteration 2 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R2 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 R3 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 R4 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R5 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R6 2.93237 0.00066 -0.00019 0.00204 0.00185 2.93421 R7 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R8 2.05167 -0.00010 0.00005 -0.00030 -0.00026 2.05141 R9 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R10 2.05167 -0.00010 0.00004 -0.00030 -0.00026 2.05141 R11 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R12 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R13 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R14 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 R15 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 A1 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A2 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A3 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 A4 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A5 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A6 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A7 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A8 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A9 1.91971 -0.00001 -0.00040 -0.00007 -0.00046 1.91924 A10 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A11 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A12 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A13 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A14 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A15 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A16 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 A17 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A18 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A19 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A20 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A21 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A22 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A23 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A24 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 D1 -0.01889 -0.00014 0.00044 -0.00176 -0.00132 -0.02021 D2 -3.13517 -0.00030 -0.00509 -0.00224 -0.00733 3.14068 D3 3.12005 0.00022 0.00534 -0.00008 0.00526 3.12531 D4 0.00377 0.00006 -0.00019 -0.00056 -0.00075 0.00302 D5 -1.98863 -0.00008 -0.00241 -0.01016 -0.01257 -2.00120 D6 0.13081 -0.00007 -0.00212 -0.01019 -0.01230 0.11850 D7 2.19898 -0.00014 -0.00287 -0.01061 -0.01348 2.18550 D8 1.12860 0.00008 0.00291 -0.00969 -0.00679 1.12181 D9 -3.03515 0.00008 0.00321 -0.00973 -0.00652 -3.04167 D10 -0.96697 0.00002 0.00245 -0.01015 -0.00770 -0.97467 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.02879 -0.00001 0.00001 -0.00022 -0.00021 1.02858 D13 -1.01641 0.00000 -0.00047 0.00060 0.00013 -1.01629 D14 1.01641 0.00000 0.00047 -0.00060 -0.00013 1.01629 D15 -1.09639 -0.00001 0.00048 -0.00082 -0.00034 -1.09673 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.02879 0.00001 -0.00001 0.00022 0.00021 -1.02858 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.09639 0.00001 -0.00048 0.00082 0.00034 1.09673 D20 1.98863 0.00008 0.00241 0.01015 0.01256 2.00120 D21 -1.12860 -0.00008 -0.00291 0.00969 0.00679 -1.12181 D22 -2.19898 0.00014 0.00287 0.01061 0.01348 -2.18550 D23 0.96697 -0.00002 -0.00245 0.01015 0.00770 0.97467 D24 -0.13080 0.00007 0.00211 0.01019 0.01230 -0.11850 D25 3.03515 -0.00008 -0.00320 0.00973 0.00653 3.04167 D26 0.01889 0.00014 -0.00044 0.00176 0.00132 0.02021 D27 -3.12005 -0.00022 -0.00534 0.00008 -0.00526 -3.12531 D28 3.13517 0.00030 0.00509 0.00224 0.00733 -3.14068 D29 -0.00377 -0.00006 0.00019 0.00056 0.00075 -0.00302 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.018622 0.001800 NO RMS Displacement 0.006985 0.001200 NO Predicted change in Energy=-7.093292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012499 -0.130884 0.106167 2 6 0 0.053195 0.195806 1.380599 3 6 0 1.295560 0.170852 2.236893 4 6 0 1.187656 -0.896812 3.359118 5 6 0 2.430021 -0.921767 4.215412 6 6 0 2.470717 -0.595076 5.489844 7 1 0 0.894222 -0.429875 -0.430548 8 1 0 -0.902139 -0.109998 -0.455180 9 1 0 -0.851594 0.491224 1.884471 10 1 0 2.164709 -0.038493 1.622485 11 1 0 1.445357 1.140682 2.701039 12 1 0 1.037858 -1.866642 2.894973 13 1 0 0.318507 -0.687467 3.973526 14 1 0 3.334810 -1.217184 3.711540 15 1 0 1.588993 -0.296084 6.026558 16 1 0 3.385355 -0.615962 6.051191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316267 0.000000 3 C 2.505451 1.509084 0.000000 4 C 3.542503 2.528904 1.552719 0.000000 5 C 4.832784 3.864510 2.528903 1.509084 0.000000 6 C 5.936521 4.832784 3.542503 2.505451 1.316267 7 H 1.074661 2.092620 2.763546 3.829582 4.917883 8 H 1.073363 2.091952 3.486547 4.419862 5.794539 9 H 2.072689 1.076940 2.199343 2.873981 4.266008 10 H 2.634343 2.138200 1.084778 2.169617 2.752060 11 H 3.225418 2.138800 1.085560 2.156585 2.741638 12 H 3.441171 2.741639 2.156585 1.085560 2.138800 13 H 3.919170 2.752060 2.169617 1.084778 2.138200 14 H 5.021605 4.266008 2.873981 2.199343 1.076940 15 H 6.128920 4.917883 3.829582 2.763546 2.092620 16 H 6.852355 5.794539 4.419862 3.486547 2.091952 6 7 8 9 10 6 C 0.000000 7 H 6.128920 0.000000 8 H 6.852355 1.824786 0.000000 9 H 5.021605 3.042303 2.416192 0.000000 10 H 3.919170 2.445865 3.705045 3.073649 0.000000 11 H 3.441170 3.546439 4.127548 2.522809 1.752483 12 H 3.225418 3.625467 4.251224 3.186012 2.496226 13 H 2.634343 4.449007 4.629998 2.668820 3.058926 14 H 2.072689 4.871675 6.044762 4.876763 2.668820 15 H 1.074661 6.495754 6.946459 4.871674 4.449007 16 H 1.073363 6.946459 7.808422 6.044762 4.629998 11 12 13 14 15 11 H 0.000000 12 H 3.040997 0.000000 13 H 2.496226 1.752483 0.000000 14 H 3.186012 2.522809 3.073649 0.000000 15 H 3.625467 3.546439 2.445865 3.042303 0.000000 16 H 4.251224 4.127548 3.705045 2.416192 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956538 -0.218972 0.146658 2 6 0 -1.870465 0.454210 -0.169303 3 6 0 -0.543927 -0.169879 -0.527274 4 6 0 0.543927 0.169879 0.527275 5 6 0 1.870465 -0.454210 0.169303 6 6 0 2.956538 0.218972 -0.146658 7 1 0 -2.975255 -1.293448 0.153478 8 1 0 -3.873089 0.274626 0.408198 9 1 0 -1.890611 1.530956 -0.165735 10 1 0 -0.649513 -1.246905 -0.602177 11 1 0 -0.210269 0.196972 -1.492951 12 1 0 0.210269 -0.196973 1.492952 13 1 0 0.649513 1.246905 0.602177 14 1 0 1.890611 -1.530956 0.165735 15 1 0 2.975255 1.293448 -0.153478 16 1 0 3.873089 -0.274626 -0.408198 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037732 1.3636358 1.3463994 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0814234878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4895564. SCF Done: E(RHF) = -231.692535063 A.U. after 13 cycles Convg = 0.6068D-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 0.000024021 0.000096054 0.000158229 2 6 0.000062177 -0.000132743 -0.000076315 3 6 -0.000009349 0.000132167 -0.000119171 4 6 0.000009347 -0.000132161 0.000119176 5 6 -0.000062162 0.000132797 0.000076278 6 6 -0.000024041 -0.000096124 -0.000158206 7 1 -0.000021861 -0.000040824 0.000006284 8 1 0.000002592 0.000012527 -0.000018810 9 1 0.000011650 -0.000010238 0.000007510 10 1 -0.000013439 -0.000020503 0.000001623 11 1 -0.000005360 -0.000008215 0.000032255 12 1 0.000005365 0.000008218 -0.000032248 13 1 0.000013436 0.000020500 -0.000001623 14 1 -0.000011653 0.000010207 -0.000007501 15 1 0.000021862 0.000040830 -0.000006283 16 1 -0.000002586 -0.000012493 0.000018802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158229 RMS 0.000064113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158035 RMS 0.000038236 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= 9.45D-01 RLast= 3.81D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01617 Eigenvalues --- 0.02681 0.02681 0.02779 0.03941 0.04088 Eigenvalues --- 0.04595 0.05197 0.05369 0.08964 0.09125 Eigenvalues --- 0.12281 0.12623 0.13832 0.15986 0.15998 Eigenvalues --- 0.16000 0.16000 0.16120 0.20391 0.21955 Eigenvalues --- 0.22000 0.22545 0.27556 0.28519 0.31169 Eigenvalues --- 0.36476 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37501 Eigenvalues --- 0.53930 0.613051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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=-4.65242638D-07. Quartic linear search produced a step of -0.05172. Iteration 1 RMS(Cart)= 0.00039099 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R2 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 R3 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 R4 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R5 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R6 2.93421 0.00003 -0.00010 0.00031 0.00021 2.93443 R7 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R8 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R9 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R10 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R11 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R12 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R13 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R14 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 R15 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 A1 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A2 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A3 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 A4 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A5 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A6 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A7 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A8 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A9 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A10 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A11 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A12 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A13 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A14 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A15 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A16 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A17 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A18 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A19 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A20 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A21 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A22 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A23 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A24 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 D1 -0.02021 0.00004 0.00007 0.00149 0.00156 -0.01865 D2 3.14068 0.00003 0.00038 0.00037 0.00075 3.14143 D3 3.12531 0.00002 -0.00027 0.00108 0.00080 3.12612 D4 0.00302 0.00001 0.00004 -0.00005 -0.00001 0.00301 D5 -2.00120 -0.00001 0.00065 -0.00090 -0.00025 -2.00145 D6 0.11850 -0.00002 0.00064 -0.00105 -0.00042 0.11809 D7 2.18550 0.00002 0.00070 -0.00078 -0.00008 2.18542 D8 1.12181 0.00001 0.00035 0.00018 0.00053 1.12234 D9 -3.04167 -0.00001 0.00034 0.00003 0.00037 -3.04130 D10 -0.97467 0.00003 0.00040 0.00030 0.00070 -0.97397 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02858 0.00000 0.00001 0.00004 0.00005 1.02862 D13 -1.01629 -0.00001 -0.00001 -0.00012 -0.00012 -1.01641 D14 1.01629 0.00001 0.00001 0.00012 0.00012 1.01641 D15 -1.09673 0.00001 0.00002 0.00015 0.00017 -1.09656 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.02858 0.00000 -0.00001 -0.00004 -0.00005 -1.02863 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.09673 -0.00001 -0.00002 -0.00015 -0.00017 1.09656 D20 2.00120 0.00001 -0.00065 0.00090 0.00025 2.00145 D21 -1.12181 -0.00001 -0.00035 -0.00018 -0.00053 -1.12235 D22 -2.18550 -0.00002 -0.00070 0.00078 0.00009 -2.18542 D23 0.97467 -0.00003 -0.00040 -0.00030 -0.00070 0.97397 D24 -0.11850 0.00002 -0.00064 0.00105 0.00042 -0.11809 D25 3.04167 0.00001 -0.00034 -0.00003 -0.00037 3.04130 D26 0.02021 -0.00004 -0.00007 -0.00150 -0.00156 0.01865 D27 -3.12531 -0.00002 0.00027 -0.00108 -0.00080 -3.12612 D28 -3.14068 -0.00003 -0.00038 -0.00037 -0.00075 -3.14143 D29 -0.00302 -0.00001 -0.00004 0.00005 0.00001 -0.00301 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001424 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.526290D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 -DE/DX = -0.0002 ! ! R2 R(1,7) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5091 -DE/DX = -0.0001 ! ! R5 R(2,9) 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5527 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0848 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5091 -DE/DX = -0.0001 ! ! R10 R(4,12) 1.0856 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0848 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = -0.0002 ! ! R13 R(5,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8191 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8619 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.3187 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.8019 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.677 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.5127 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3624 -DE/DX = -0.0001 ! ! A8 A(2,3,10) 109.9634 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9646 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.4109 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.3532 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.699 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3624 -DE/DX = -0.0001 ! ! A14 A(3,4,12) 108.3532 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.4109 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.9646 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.9634 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.699 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.8019 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5127 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.677 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8191 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8619 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3187 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -1.158 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 179.948 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.0672 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1732 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -114.6602 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 6.7897 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 125.22 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 64.2751 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -174.2751 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -55.8447 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 58.9332 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -58.229 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 58.229 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -62.8378 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 180.0 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -58.9332 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 180.0 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 62.8378 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 114.6601 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -64.2751 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -125.22 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 55.8447 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -6.7897 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 174.2751 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 1.158 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -179.0672 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -179.948 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -0.1732 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012499 -0.130884 0.106167 2 6 0 0.053195 0.195806 1.380599 3 6 0 1.295560 0.170852 2.236893 4 6 0 1.187656 -0.896812 3.359118 5 6 0 2.430021 -0.921767 4.215412 6 6 0 2.470717 -0.595076 5.489844 7 1 0 0.894222 -0.429875 -0.430548 8 1 0 -0.902139 -0.109998 -0.455180 9 1 0 -0.851594 0.491224 1.884471 10 1 0 2.164709 -0.038493 1.622485 11 1 0 1.445357 1.140682 2.701039 12 1 0 1.037858 -1.866642 2.894973 13 1 0 0.318507 -0.687467 3.973526 14 1 0 3.334810 -1.217184 3.711540 15 1 0 1.588993 -0.296084 6.026558 16 1 0 3.385355 -0.615962 6.051191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316267 0.000000 3 C 2.505451 1.509084 0.000000 4 C 3.542503 2.528904 1.552719 0.000000 5 C 4.832784 3.864510 2.528903 1.509084 0.000000 6 C 5.936521 4.832784 3.542503 2.505451 1.316267 7 H 1.074661 2.092620 2.763546 3.829582 4.917883 8 H 1.073363 2.091952 3.486547 4.419862 5.794539 9 H 2.072689 1.076940 2.199343 2.873981 4.266008 10 H 2.634343 2.138200 1.084778 2.169617 2.752060 11 H 3.225418 2.138800 1.085560 2.156585 2.741638 12 H 3.441171 2.741639 2.156585 1.085560 2.138800 13 H 3.919170 2.752060 2.169617 1.084778 2.138200 14 H 5.021605 4.266008 2.873981 2.199343 1.076940 15 H 6.128920 4.917883 3.829582 2.763546 2.092620 16 H 6.852355 5.794539 4.419862 3.486547 2.091952 6 7 8 9 10 6 C 0.000000 7 H 6.128920 0.000000 8 H 6.852355 1.824786 0.000000 9 H 5.021605 3.042303 2.416192 0.000000 10 H 3.919170 2.445865 3.705045 3.073649 0.000000 11 H 3.441170 3.546439 4.127548 2.522809 1.752483 12 H 3.225418 3.625467 4.251224 3.186012 2.496226 13 H 2.634343 4.449007 4.629998 2.668820 3.058926 14 H 2.072689 4.871675 6.044762 4.876763 2.668820 15 H 1.074661 6.495754 6.946459 4.871674 4.449007 16 H 1.073363 6.946459 7.808422 6.044762 4.629998 11 12 13 14 15 11 H 0.000000 12 H 3.040997 0.000000 13 H 2.496226 1.752483 0.000000 14 H 3.186012 2.522809 3.073649 0.000000 15 H 3.625467 3.546439 2.445865 3.042303 0.000000 16 H 4.251224 4.127548 3.705045 2.416192 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956538 -0.218972 0.146658 2 6 0 -1.870465 0.454210 -0.169303 3 6 0 -0.543927 -0.169879 -0.527274 4 6 0 0.543927 0.169879 0.527275 5 6 0 1.870465 -0.454210 0.169303 6 6 0 2.956538 0.218972 -0.146658 7 1 0 -2.975255 -1.293448 0.153478 8 1 0 -3.873089 0.274626 0.408198 9 1 0 -1.890611 1.530956 -0.165735 10 1 0 -0.649513 -1.246905 -0.602177 11 1 0 -0.210269 0.196972 -1.492951 12 1 0 0.210269 -0.196973 1.492952 13 1 0 0.649513 1.246905 0.602177 14 1 0 1.890611 -1.530956 0.165735 15 1 0 2.975255 1.293448 -0.153478 16 1 0 3.873089 -0.274626 -0.408198 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037732 1.3636358 1.3463994 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17280 -11.17259 -11.16819 -11.16799 -11.15789 Alpha occ. eigenvalues -- -11.15789 -1.09905 -1.05397 -0.97642 -0.86628 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65911 -0.63804 -0.61325 Alpha occ. eigenvalues -- -0.56624 -0.56536 -0.52799 -0.49672 -0.48253 Alpha occ. eigenvalues -- -0.46363 -0.37252 -0.35298 Alpha virt. eigenvalues -- 0.18366 0.19657 0.28205 0.28623 0.30477 Alpha virt. eigenvalues -- 0.32311 0.33424 0.34209 0.37389 0.37414 Alpha virt. eigenvalues -- 0.37824 0.39226 0.43796 0.51318 0.53003 Alpha virt. eigenvalues -- 0.60374 0.60428 0.85538 0.90356 0.92874 Alpha virt. eigenvalues -- 0.94071 0.98694 0.99992 1.01565 1.01842 Alpha virt. eigenvalues -- 1.09457 1.10512 1.11884 1.12363 1.12454 Alpha virt. eigenvalues -- 1.19316 1.21498 1.27302 1.30312 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39492 1.39595 1.42232 Alpha virt. eigenvalues -- 1.43022 1.46175 1.62116 1.66276 1.72138 Alpha virt. eigenvalues -- 1.76259 1.81076 1.98564 2.16347 2.22771 Alpha virt. eigenvalues -- 2.52930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195589 0.544546 -0.080069 0.000761 -0.000055 0.000000 2 C 0.544546 5.268736 0.273915 -0.082108 0.004452 -0.000055 3 C -0.080069 0.273915 5.462744 0.234614 -0.082108 0.000761 4 C 0.000761 -0.082108 0.234614 5.462744 0.273915 -0.080069 5 C -0.000055 0.004452 -0.082108 0.273915 5.268736 0.544546 6 C 0.000000 -0.000055 0.000761 -0.080069 0.544546 5.195589 7 H 0.399789 -0.054793 -0.001949 0.000056 -0.000001 0.000000 8 H 0.396000 -0.051139 0.002627 -0.000070 0.000001 0.000000 9 H -0.040987 0.398230 -0.040130 -0.000137 -0.000032 0.000002 10 H 0.001781 -0.049610 0.391638 -0.043505 -0.000105 0.000182 11 H 0.000952 -0.045512 0.382626 -0.049120 0.000961 0.000918 12 H 0.000918 0.000961 -0.049120 0.382626 -0.045512 0.000952 13 H 0.000182 -0.000105 -0.043505 0.391638 -0.049610 0.001781 14 H 0.000002 -0.000032 -0.000137 -0.040130 0.398230 -0.040987 15 H 0.000000 -0.000001 0.000056 -0.001949 -0.054793 0.399789 16 H 0.000000 0.000001 -0.000070 0.002627 -0.051139 0.396000 7 8 9 10 11 12 1 C 0.399789 0.396000 -0.040987 0.001781 0.000952 0.000918 2 C -0.054793 -0.051139 0.398230 -0.049610 -0.045512 0.000961 3 C -0.001949 0.002627 -0.040130 0.391638 0.382626 -0.049120 4 C 0.000056 -0.000070 -0.000137 -0.043505 -0.049120 0.382626 5 C -0.000001 0.000001 -0.000032 -0.000105 0.000961 -0.045512 6 C 0.000000 0.000000 0.000002 0.000182 0.000918 0.000952 7 H 0.469510 -0.021660 0.002309 0.002262 0.000058 0.000061 8 H -0.021660 0.466138 -0.002113 0.000055 -0.000059 -0.000010 9 H 0.002309 -0.002113 0.459304 0.002210 -0.000551 0.000209 10 H 0.002262 0.000055 0.002210 0.499307 -0.022600 -0.001048 11 H 0.000058 -0.000059 -0.000551 -0.022600 0.501041 0.003368 12 H 0.000061 -0.000010 0.000209 -0.001048 0.003368 0.501041 13 H 0.000003 0.000000 0.001403 0.002814 -0.001048 -0.022600 14 H 0.000000 0.000000 0.000000 0.001403 0.000209 -0.000551 15 H 0.000000 0.000000 0.000000 0.000003 0.000061 0.000058 16 H 0.000000 0.000000 0.000000 0.000000 -0.000010 -0.000059 13 14 15 16 1 C 0.000182 0.000002 0.000000 0.000000 2 C -0.000105 -0.000032 -0.000001 0.000001 3 C -0.043505 -0.000137 0.000056 -0.000070 4 C 0.391638 -0.040130 -0.001949 0.002627 5 C -0.049610 0.398230 -0.054793 -0.051139 6 C 0.001781 -0.040987 0.399789 0.396000 7 H 0.000003 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.001403 0.000000 0.000000 0.000000 10 H 0.002814 0.001403 0.000003 0.000000 11 H -0.001048 0.000209 0.000061 -0.000010 12 H -0.022600 -0.000551 0.000058 -0.000059 13 H 0.499307 0.002210 0.002262 0.000055 14 H 0.002210 0.459304 0.002309 -0.002113 15 H 0.002262 0.002309 0.469510 -0.021660 16 H 0.000055 -0.002113 -0.021660 0.466138 Mulliken atomic charges: 1 1 C -0.419410 2 C -0.207486 3 C -0.451894 4 C -0.451894 5 C -0.207486 6 C -0.419410 7 H 0.204356 8 H 0.210230 9 H 0.220284 10 H 0.215213 11 H 0.228707 12 H 0.228707 13 H 0.215213 14 H 0.220284 15 H 0.204356 16 H 0.210230 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004824 2 C 0.012798 3 C -0.007974 4 C -0.007974 5 C 0.012798 6 C -0.004824 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.3975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8978 YY= -36.1947 ZZ= -42.0932 XY= 0.0373 XZ= -1.6267 YZ= -0.2368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1641 YY= 2.8672 ZZ= -3.0313 XY= 0.0373 XZ= -1.6267 YZ= -0.2368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.3175 YYYY= -93.2355 ZZZZ= -87.8181 XXXY= -3.8997 XXXZ= -36.2485 YYYX= 1.7135 YYYZ= -0.1246 ZZZX= -1.0235 ZZZY= -1.3248 XXYY= -183.2258 XXZZ= -217.9228 YYZZ= -33.4116 XXYZ= 1.2494 YYXZ= -0.6122 ZZXY= 0.2011 N-N= 2.130814234878D+02 E-N=-9.643366089559D+02 KE= 2.312814612479D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,3,A2,2,D1,0 C,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,1,B6,2,A5,4,D4,0 H,1,B7,2,A6,4,D5,0 H,2,B8,1,A7,4,D6,0 H,3,B9,2,A8,4,D7,0 H,3,B10,2,A9,4,D8,0 H,4,B11,1,A10,2,D9,0 H,4,B12,1,A11,2,D10,0 H,5,B13,4,A12,1,D11,0 H,6,B14,4,A13,1,D12,0 H,6,B15,4,A14,1,D13,0 Variables: B1=1.31626737 B2=1.50908355 B3=3.54250321 B4=1.50908356 B5=2.50545085 B6=1.07466068 B7=1.0733632 B8=1.0769404 B9=1.08477792 B10=1.08555999 B11=1.08556 B12=1.08477792 B13=1.07694039 B14=1.07466068 B15=1.07336319 A1=124.80190778 A2=22.3666546 A3=142.91314177 A4=157.63333052 A5=121.81910614 A6=121.86188604 A7=119.67699059 A8=109.96337232 A9=109.96460702 A10=75.80456033 A11=102.27360973 A12=115.51266175 A13=92.1817526 A14=151.49747551 D1=-77.1275958 D2=-108.82887479 D3=-64.61021082 D4=-45.19199091 D5=135.03320091 D6=-134.86004178 D7=121.44984168 D8=-120.11980628 D9=146.72790687 D10=41.30769598 D11=-36.90027662 D12=103.85705395 D13=-75.46727508 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Mar-2010|0||# opt hf/3-21g geom=connectivity||1,5-hexadiene_anti_optimisation||0,1|C,0.012498616 ,-0.1308838865,0.1061671456|C,0.0531946233,0.1958061665,1.3805992702|C ,1.2955597228,0.1708516022,2.2368932512|C,1.1876558964,-0.8968121557,3 .3591178469|C,2.4300209368,-0.9217665525,4.215411934|C,2.4707169533,-0 .5950759105,5.4898439013|H,0.8942224976,-0.4298754401,-0.4305475049|H, -0.9021391604,-0.1099978101,-0.4551795022|H,-0.8515941026,0.4912236669 ,1.8844707602|H,2.1647088803,-0.0384931222,1.6224848657|H,1.445357464, 1.1406816346,2.7010385354|H,1.0378582188,-1.8666422069,2.8949725652|H, 0.3185066957,-0.6874674421,3.9735261725|H,3.334809733,-1.2171838967,3. 7115404809|H,1.5889930387,-0.2960842668,6.0265584471|H,3.3853546429,-0 .6159622252,6.051190679||Version=IA32W-G03RevE.01|State=1-A|HF=-231.69 25351|RMSD=6.068e-009|RMSF=6.411e-005|Thermal=0.|Dipole=0.,0.,0.|PG=C0 1 [X(C6H10)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 18 15:13:03 2010.