Entering Link 1 = C:\G03W\l1.exe PID= 4164. 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 14-Feb-2011 ****************************************** %chk=GAU1.1.chk %mem=250MB %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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 C 7 B8 1 A7 4 D6 0 H 9 B9 7 A8 1 D7 0 H 9 B10 7 A9 1 D8 0 C 4 B11 1 A10 7 D9 0 H 12 B12 4 A11 1 D10 0 H 12 B13 4 A12 1 D11 0 C 12 B14 4 A13 1 D12 0 H 15 B15 12 A14 4 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 1.54 B7 1.07 B8 1.3552 B9 1.07 B10 1.07 B11 2.36633 B12 1.07 B13 1.07 B14 1.3552 B15 1.07 A1 109.4712 A2 109.47125 A3 109.4712 A4 109.4712 A5 109.47122 A6 126.97114 A7 109.47123 A8 120.22695 A9 119.88653 A10 76.88223 A11 82.41096 A12 157.6496 A13 37.84864 A14 117.66166 D1 119.99999 D2 -60.01109 D3 59.98893 D4 -60.01108 D5 -176.40594 D6 0. D7 -55.8105 D8 124.1895 D9 62.46553 D10 2.02156 D11 178.28685 D12 -175.67278 D13 -177.35468 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.7582 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.3552 estimate D2E/DX2 ! ! R16 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 126.9711 estimate D2E/DX2 ! ! A14 A(1,7,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,7,9) 123.4558 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.2269 estimate D2E/DX2 ! ! A17 A(7,9,11) 119.8865 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A20 A(13,12,15) 120.2269 estimate D2E/DX2 ! ! A21 A(14,12,15) 119.8865 estimate D2E/DX2 ! ! A22 A(4,15,12) 109.4712 estimate D2E/DX2 ! ! A23 A(4,15,16) 132.7976 estimate D2E/DX2 ! ! A24 A(12,15,16) 117.6617 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.9889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9889 estimate D2E/DX2 ! ! D3 D(2,1,4,15) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0111 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 59.9889 estimate D2E/DX2 ! ! D6 D(3,1,4,15) 179.9889 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 179.9889 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0111 estimate D2E/DX2 ! ! D9 D(7,1,4,15) 59.9889 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -56.406 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 120.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 63.5941 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -120.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -176.4059 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 0.0 estimate D2E/DX2 ! ! D16 D(1,4,15,12) 4.4702 estimate D2E/DX2 ! ! D17 D(1,4,15,16) -178.7234 estimate D2E/DX2 ! ! D18 D(5,4,15,12) -115.5298 estimate D2E/DX2 ! ! D19 D(5,4,15,16) 61.2766 estimate D2E/DX2 ! ! D20 D(6,4,15,12) 124.4702 estimate D2E/DX2 ! ! D21 D(6,4,15,16) -58.7234 estimate D2E/DX2 ! ! D22 D(1,7,9,10) -55.8105 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 124.1895 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 120.748 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -59.252 estimate D2E/DX2 ! ! D26 D(13,12,15,4) -2.6453 estimate D2E/DX2 ! ! D27 D(13,12,15,16) 180.0 estimate D2E/DX2 ! ! D28 D(14,12,15,4) 177.3547 estimate D2E/DX2 ! ! D29 D(14,12,15,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 6 0 -0.725963 1.257405 -0.513333 5 1 0 -0.221673 2.131056 -0.156507 6 1 0 -0.725794 1.257503 -1.583333 7 6 0 -0.725963 -1.257405 -0.513333 8 1 0 -0.491469 -2.275415 -0.281888 9 6 0 -1.790709 -0.888566 -1.266222 10 1 0 -2.540004 -0.242053 -0.859432 11 1 0 -1.882400 -1.245084 -2.270905 12 6 0 -2.362883 0.203819 0.832013 13 1 0 -1.569067 -0.492779 1.003789 14 1 0 -3.305934 0.068203 1.319006 15 6 0 -2.177970 1.257265 -0.000229 16 1 0 -2.999254 1.928246 -0.142274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468777 2.468915 1.070000 0.000000 6 H 2.148263 3.024610 2.468777 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.344891 2.691961 2.726523 3.548150 4.416503 9 C 2.366327 3.074755 3.074756 2.511118 3.579310 10 H 2.692366 3.198893 3.592411 2.378845 3.391226 11 H 3.201667 4.031787 3.684238 3.269382 4.315903 12 C 2.513365 2.383568 3.580892 2.366328 3.045685 13 H 1.926758 1.645961 2.956197 2.464879 3.169585 14 H 3.560004 3.316000 4.629202 3.380521 3.993141 15 C 2.514810 2.733067 3.444314 1.540000 2.148263 16 H 3.568459 3.766068 4.452936 2.399076 2.785012 6 7 8 9 10 6 H 0.000000 7 C 2.733067 0.000000 8 H 3.772290 1.070000 0.000000 9 C 2.416653 1.355200 2.140161 0.000000 10 H 2.462531 2.107479 2.943572 1.070000 0.000000 11 H 2.841379 2.103938 2.636751 1.070000 1.852234 12 C 3.102290 2.573837 3.299935 2.433778 1.758169 13 H 3.235397 1.896612 2.447851 2.314891 2.115933 14 H 4.061420 3.430882 3.997077 3.145587 2.329914 15 C 2.148263 2.948756 3.924722 2.521368 1.765574 16 H 2.774016 3.931145 4.896861 3.264700 2.331399 11 12 13 14 15 11 H 0.000000 12 C 3.458075 0.000000 13 H 3.374575 1.070000 0.000000 14 H 4.079048 1.070000 1.852234 0.000000 15 C 3.391914 1.355200 2.107479 2.103938 0.000000 16 H 3.981012 2.080349 3.036487 2.385195 1.070000 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 -0.677722 1.024274 -0.477357 2 1 0 -0.316738 1.044151 -1.484430 3 1 0 -1.329968 1.856958 -0.315765 4 6 0 0.512464 1.107965 0.496323 5 1 0 1.048262 2.018585 0.327230 6 1 0 0.151468 1.088282 1.503396 7 6 0 -1.448706 -0.286469 -0.234177 8 1 0 -2.288161 -0.651549 -0.788192 9 6 0 -0.853654 -0.981790 0.765327 10 1 0 0.182851 -1.239150 0.699572 11 1 0 -1.422285 -1.274425 1.623186 12 6 0 1.007811 -0.813135 -0.793449 13 1 0 0.103962 -0.535758 -1.294467 14 1 0 1.563594 -1.663889 -1.128445 15 6 0 1.451067 -0.090627 0.263941 16 1 0 2.359452 -0.404510 0.734275 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1382983 3.8201132 3.0977270 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 240.1190647163 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) = -231.488674820 A.U. after 14 cycles Convg = 0.8262D-08 -V/T = 1.9987 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 -- -11.16863 -11.16802 -11.16782 -11.16652 -11.14426 Alpha occ. eigenvalues -- -11.13629 -1.14048 -1.01867 -0.97284 -0.88129 Alpha occ. eigenvalues -- -0.76007 -0.73453 -0.68319 -0.64821 -0.60009 Alpha occ. eigenvalues -- -0.58870 -0.56206 -0.51438 -0.49645 -0.47759 Alpha occ. eigenvalues -- -0.47560 -0.31793 -0.28081 Alpha virt. eigenvalues -- 0.12568 0.18003 0.29332 0.31421 0.32403 Alpha virt. eigenvalues -- 0.33084 0.35657 0.36334 0.36894 0.37654 Alpha virt. eigenvalues -- 0.39540 0.41345 0.44974 0.47866 0.51366 Alpha virt. eigenvalues -- 0.55743 0.62290 0.88693 0.95043 0.98627 Alpha virt. eigenvalues -- 1.00453 1.02595 1.03230 1.04276 1.06036 Alpha virt. eigenvalues -- 1.06841 1.09411 1.11549 1.14793 1.19748 Alpha virt. eigenvalues -- 1.23289 1.28216 1.31770 1.32938 1.33584 Alpha virt. eigenvalues -- 1.36463 1.37367 1.38928 1.40214 1.45633 Alpha virt. eigenvalues -- 1.46149 1.49834 1.55998 1.57715 1.74927 Alpha virt. eigenvalues -- 1.85613 2.05103 2.15062 2.22145 2.33503 Alpha virt. eigenvalues -- 2.82202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.595218 0.352741 0.403183 0.279631 -0.040927 -0.048554 2 H 0.352741 0.550897 -0.023662 -0.047422 0.000460 0.003597 3 H 0.403183 -0.023662 0.452606 -0.037343 -0.002525 -0.001092 4 C 0.279631 -0.047422 -0.037343 5.481712 0.386996 0.375636 5 H -0.040927 0.000460 -0.002525 0.386996 0.480445 -0.020284 6 H -0.048554 0.003597 -0.001092 0.375636 -0.020284 0.499598 7 C 0.270340 -0.062194 -0.035856 -0.081210 0.003378 -0.002071 8 H -0.031474 0.002822 -0.001720 0.001550 -0.000001 0.000069 9 C -0.141669 0.010673 -0.000387 -0.055951 0.001374 0.012070 10 H -0.003909 0.001551 -0.000242 -0.014916 0.000691 0.000452 11 H 0.006669 -0.000263 -0.000019 0.000843 -0.000017 -0.001559 12 C -0.068158 -0.003023 0.001518 -0.123146 0.002717 0.002254 13 H -0.029795 -0.003315 0.001663 -0.006423 0.000202 0.000449 14 H 0.000538 0.000052 -0.000007 0.004161 -0.000095 -0.000077 15 C -0.073799 -0.000980 0.002801 0.268691 -0.042944 -0.053695 16 H 0.001220 -0.000024 -0.000008 -0.013730 -0.000509 -0.000520 7 8 9 10 11 12 1 C 0.270340 -0.031474 -0.141669 -0.003909 0.006669 -0.068158 2 H -0.062194 0.002822 0.010673 0.001551 -0.000263 -0.003023 3 H -0.035856 -0.001720 -0.000387 -0.000242 -0.000019 0.001518 4 C -0.081210 0.001550 -0.055951 -0.014916 0.000843 -0.123146 5 H 0.003378 -0.000001 0.001374 0.000691 -0.000017 0.002717 6 H -0.002071 0.000069 0.012070 0.000452 -0.001559 0.002254 7 C 5.543946 0.390302 0.474522 -0.080529 -0.054605 -0.026803 8 H 0.390302 0.438624 -0.037068 0.003233 -0.003253 0.000662 9 C 0.474522 -0.037068 5.623093 0.417730 0.371684 -0.137139 10 H -0.080529 0.003233 0.417730 0.476079 -0.027362 -0.056546 11 H -0.054605 -0.003253 0.371684 -0.027362 0.503627 0.003174 12 C -0.026803 0.000662 -0.137139 -0.056546 0.003174 5.532098 13 H -0.030637 -0.000600 -0.013064 -0.001160 0.000359 0.427906 14 H 0.000670 -0.000015 0.001284 0.000112 -0.000010 0.396981 15 C 0.011855 -0.000119 -0.104921 -0.038391 0.002293 0.537163 16 H -0.000074 0.000002 0.001026 0.000807 -0.000011 -0.045369 13 14 15 16 1 C -0.029795 0.000538 -0.073799 0.001220 2 H -0.003315 0.000052 -0.000980 -0.000024 3 H 0.001663 -0.000007 0.002801 -0.000008 4 C -0.006423 0.004161 0.268691 -0.013730 5 H 0.000202 -0.000095 -0.042944 -0.000509 6 H 0.000449 -0.000077 -0.053695 -0.000520 7 C -0.030637 0.000670 0.011855 -0.000074 8 H -0.000600 -0.000015 -0.000119 0.000002 9 C -0.013064 0.001284 -0.104921 0.001026 10 H -0.001160 0.000112 -0.038391 0.000807 11 H 0.000359 -0.000010 0.002293 -0.000011 12 C 0.427906 0.396981 0.537163 -0.045369 13 H 0.458940 -0.017568 -0.058355 0.001583 14 H -0.017568 0.457398 -0.051147 -0.001305 15 C -0.058355 -0.051147 5.516137 0.406813 16 H 0.001583 -0.001305 0.406813 0.410406 Mulliken atomic charges: 1 1 C -0.471255 2 H 0.218090 3 H 0.241089 4 C -0.419079 5 H 0.231040 6 H 0.233728 7 C -0.321036 8 H 0.236986 9 C -0.423258 10 H 0.322401 11 H 0.198450 12 C -0.444290 13 H 0.269816 14 H 0.209026 15 C -0.321401 16 H 0.239692 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012076 2 H 0.000000 3 H 0.000000 4 C 0.045689 5 H 0.000000 6 H 0.000000 7 C -0.084050 8 H 0.000000 9 C 0.097594 10 H 0.000000 11 H 0.000000 12 C 0.034552 13 H 0.000000 14 H 0.000000 15 C -0.081709 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 521.8829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0688 Y= 0.2372 Z= 0.0958 Tot= 0.2649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2442 YY= -39.0162 ZZ= -39.2779 XY= -1.3779 XZ= 2.5630 YZ= 0.5014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0647 YY= 0.1632 ZZ= -0.0985 XY= -1.3779 XZ= 2.5630 YZ= 0.5014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4270 YYY= 4.8512 ZZZ= 1.2352 XYY= 2.3771 XXY= -2.7496 XXZ= 1.2352 XZZ= -2.2320 YZZ= -1.0821 YYZ= -0.7642 XYZ= -0.1201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -324.3478 YYYY= -238.0422 ZZZZ= -147.5575 XXXY= -4.0878 XXXZ= 16.3122 YYYX= -8.0883 YYYZ= 3.1747 ZZZX= 2.1467 ZZZY= 0.3475 XXYY= -89.9393 XXZZ= -78.9821 YYZZ= -65.2332 XXYZ= 1.8268 YYXZ= -0.3643 ZZXY= 0.4389 N-N= 2.401190647163D+02 E-N=-1.018790215496D+03 KE= 2.317836010203D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005042501 -0.011817890 0.018838973 2 1 0.017653297 0.009950770 0.012109069 3 1 0.008928485 -0.003194302 -0.006155110 4 6 -0.015674887 0.013326381 0.000962840 5 1 0.006535216 0.009713565 0.002604218 6 1 0.004219426 0.002997595 -0.010090287 7 6 -0.016988305 0.032909048 -0.025909467 8 1 0.028974843 -0.000873221 -0.023003493 9 6 0.006735493 -0.068261837 -0.052836383 10 1 0.024706593 -0.004362878 -0.057372479 11 1 -0.023514018 -0.036031932 0.003278247 12 6 -0.027638092 0.077205955 0.045375283 13 1 -0.035473800 0.008106389 0.018445604 14 1 -0.003546178 -0.005387672 0.001861016 15 6 0.020562026 -0.033825546 0.084503094 16 1 0.009562400 0.009545575 -0.012611126 ------------------------------------------------------------------- Cartesian Forces: Max 0.084503094 RMS 0.028186933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.240633783 RMS 0.058350275 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00837 0.01083 0.02678 Eigenvalues --- 0.02681 0.02681 0.02681 0.03750 0.04356 Eigenvalues --- 0.05285 0.05410 0.05539 0.08625 0.08669 Eigenvalues --- 0.08734 0.12376 0.14446 0.15968 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.19434 0.21983 Eigenvalues --- 0.21987 0.22001 0.28169 0.28519 0.28519 Eigenvalues --- 0.36936 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.52868 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.95168274D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.16294415 RMS(Int)= 0.01530825 Iteration 2 RMS(Cart)= 0.07008082 RMS(Int)= 0.00806460 Iteration 3 RMS(Cart)= 0.00984711 RMS(Int)= 0.00758400 Iteration 4 RMS(Cart)= 0.00083816 RMS(Int)= 0.00758286 Iteration 5 RMS(Cart)= 0.00009356 RMS(Int)= 0.00758284 Iteration 6 RMS(Cart)= 0.00001031 RMS(Int)= 0.00758284 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00758284 Iteration 8 RMS(Cart)= 0.00000013 RMS(Int)= 0.00758284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01211 0.00000 0.00576 0.00576 2.02777 R2 2.02201 0.01047 0.00000 0.00498 0.00498 2.02699 R3 2.91018 0.05940 0.00000 0.03159 0.02835 2.93853 R4 2.91018 0.04498 0.00000 0.02520 0.01575 2.92593 R5 2.02201 0.01188 0.00000 0.00565 0.00565 2.02766 R6 2.02201 0.01009 0.00000 0.00480 0.00480 2.02681 R7 2.91018 0.05670 0.00000 0.03085 0.02563 2.93581 R8 2.02201 0.00220 0.00000 0.00105 0.00105 2.02306 R9 2.56096 -0.03334 0.00000 -0.01230 -0.01604 2.54492 R10 2.02201 0.00514 0.00000 0.00171 0.01173 2.03374 R11 2.02201 0.01094 0.00000 0.00521 0.00521 2.02721 R12 3.32246 0.10455 0.00000 0.08006 0.09376 3.41621 R13 2.02201 -0.02863 0.00000 -0.01363 -0.01363 2.00838 R14 2.02201 0.00466 0.00000 0.00222 0.00222 2.02422 R15 2.56096 -0.05242 0.00000 -0.01998 -0.02200 2.53896 R16 2.02201 0.00032 0.00000 0.00015 0.00015 2.02216 A1 1.91063 0.01768 0.00000 0.00567 0.00204 1.91267 A2 1.91063 -0.02999 0.00000 -0.01554 -0.00485 1.90578 A3 1.91063 -0.03383 0.00000 -0.01459 -0.01676 1.89387 A4 1.91063 -0.06002 0.00000 -0.03746 -0.03628 1.87435 A5 1.91063 -0.05887 0.00000 -0.03894 -0.02355 1.88709 A6 1.91063 0.16502 0.00000 0.10086 0.07854 1.98917 A7 1.91063 -0.07031 0.00000 -0.04096 -0.04142 1.86921 A8 1.91063 -0.05960 0.00000 -0.03389 -0.02722 1.88342 A9 1.91063 0.24063 0.00000 0.14423 0.13334 2.04397 A10 1.91063 0.03015 0.00000 0.01154 0.00817 1.91880 A11 1.91063 -0.07429 0.00000 -0.04530 -0.03375 1.87689 A12 1.91063 -0.06659 0.00000 -0.03563 -0.04051 1.87012 A13 2.21606 -0.06178 0.00000 -0.03881 -0.02733 2.18874 A14 1.91063 0.10274 0.00000 0.06372 0.04080 1.95144 A15 2.15471 -0.04171 0.00000 -0.02549 -0.01468 2.14003 A16 2.09836 -0.07636 0.00000 -0.04753 -0.06010 2.03826 A17 2.09241 0.03981 0.00000 0.02483 0.03107 2.12349 A18 2.09241 0.03656 0.00000 0.02269 0.02893 2.12135 A19 2.09241 -0.02166 0.00000 -0.01425 -0.01425 2.07817 A20 2.09836 0.03517 0.00000 0.02313 0.02313 2.12149 A21 2.09241 -0.01351 0.00000 -0.00889 -0.00889 2.08353 A22 1.91063 0.18719 0.00000 0.11151 0.10343 2.01406 A23 2.31776 -0.11173 0.00000 -0.06765 -0.06365 2.25411 A24 2.05358 -0.07485 0.00000 -0.04340 -0.03915 2.01443 D1 1.04700 -0.00419 0.00000 -0.00350 -0.00489 1.04212 D2 3.14140 -0.04682 0.00000 -0.03520 -0.03422 3.10718 D3 -1.04739 -0.01751 0.00000 -0.01126 -0.01841 -1.06580 D4 -1.04739 0.02926 0.00000 0.02201 0.01688 -1.03052 D5 1.04700 -0.01336 0.00000 -0.00969 -0.01245 1.03455 D6 3.14140 0.01594 0.00000 0.01425 0.00336 -3.13843 D7 3.14140 0.03707 0.00000 0.03087 0.02151 -3.12028 D8 -1.04739 -0.00556 0.00000 -0.00083 -0.00782 -1.05522 D9 1.04700 0.02375 0.00000 0.02311 0.00799 1.05499 D10 -0.98447 0.01907 0.00000 0.01392 0.01017 -0.97430 D11 2.09439 0.00525 0.00000 0.00335 -0.00860 2.08579 D12 1.10993 -0.01604 0.00000 -0.01191 -0.01098 1.09895 D13 -2.09440 -0.02985 0.00000 -0.02249 -0.02975 -2.12415 D14 -3.07886 -0.02455 0.00000 -0.01987 -0.02280 -3.10167 D15 0.00000 -0.03836 0.00000 -0.03044 -0.04158 -0.04158 D16 0.07802 -0.01749 0.00000 -0.01318 -0.02071 0.05731 D17 -3.11931 -0.00356 0.00000 -0.00264 -0.00392 -3.12323 D18 -2.01637 -0.03325 0.00000 -0.02360 -0.03019 -2.04656 D19 1.06948 -0.01932 0.00000 -0.01306 -0.01340 1.05608 D20 2.17242 0.01610 0.00000 0.01183 0.00206 2.17448 D21 -1.02492 0.03002 0.00000 0.02237 0.01885 -1.00607 D22 -0.97408 0.02582 0.00000 0.02172 0.02680 -0.94728 D23 2.16752 0.04374 0.00000 0.03707 0.04108 2.20860 D24 2.10745 0.01145 0.00000 0.01086 0.00800 2.11546 D25 -1.03414 0.02938 0.00000 0.02621 0.02228 -1.01186 D26 -0.04617 0.01074 0.00000 0.00903 0.01196 -0.03421 D27 3.14159 0.00218 0.00000 0.00215 -0.00077 3.14082 D28 3.09542 0.00662 0.00000 0.00547 0.00839 3.10381 D29 0.00000 -0.00194 0.00000 -0.00141 -0.00434 -0.00434 Item Value Threshold Converged? Maximum Force 0.240634 0.000450 NO RMS Force 0.058350 0.000300 NO Maximum Displacement 0.729589 0.001800 NO RMS Displacement 0.221090 0.001200 NO Predicted change in Energy=-1.251435D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068557 -0.018760 -0.086291 2 1 0 0.153515 -0.098213 0.980435 3 1 0 1.045282 0.080224 -0.518448 4 6 0 -0.729309 1.267905 -0.441158 5 1 0 -0.184752 2.098714 -0.035540 6 1 0 -0.771940 1.345322 -1.510052 7 6 0 -0.567534 -1.322641 -0.627233 8 1 0 -0.191832 -2.311279 -0.461305 9 6 0 -1.730129 -1.085352 -1.264180 10 1 0 -2.480669 -0.541664 -0.717077 11 1 0 -1.905741 -1.432786 -2.263807 12 6 0 -2.590872 0.340975 0.856734 13 1 0 -1.955149 -0.486004 1.060405 14 1 0 -3.573985 0.358754 1.281685 15 6 0 -2.188424 1.363471 0.083633 16 1 0 -2.907295 2.143527 -0.057114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073049 0.000000 3 H 1.072636 1.753207 0.000000 4 C 1.555001 2.160228 2.136758 0.000000 5 H 2.133175 2.443996 2.412568 1.072992 0.000000 6 H 2.143420 3.023704 2.426118 1.072541 1.756864 7 C 1.548334 2.145631 2.140337 2.602254 3.493178 8 H 2.337537 2.663745 2.693140 3.619371 4.430503 9 C 2.400065 3.092063 3.101224 2.686415 3.746468 10 H 2.677662 3.164984 3.585879 2.533364 3.564733 11 H 3.261733 4.067767 3.747535 3.464069 4.516466 12 C 2.844516 2.782059 3.896246 2.451355 3.110500 13 H 2.372471 2.145517 3.437438 2.614111 3.319062 14 H 3.909218 3.767470 4.965449 3.447742 4.031059 15 C 2.652056 2.902663 3.530733 1.553562 2.137635 16 H 3.678591 3.933251 4.482512 2.378619 2.722997 6 7 8 9 10 6 H 0.000000 7 C 2.817655 0.000000 8 H 3.848003 1.070555 0.000000 9 C 2.624263 1.346712 2.124585 0.000000 10 H 2.666324 2.068352 2.904432 1.076209 0.000000 11 H 3.093790 2.116909 2.637849 1.072756 1.875370 12 C 3.149429 3.010594 3.811440 2.696954 1.807783 13 H 3.370607 2.339564 2.959141 2.411130 1.854377 14 H 4.076587 3.938249 4.648231 3.459288 2.449723 15 C 2.132272 3.216802 4.217478 2.832555 2.087124 16 H 2.703313 4.220644 5.232820 3.642580 2.797823 11 12 13 14 15 11 H 0.000000 12 C 3.654231 0.000000 13 H 3.456765 1.062789 0.000000 14 H 4.308499 1.071172 1.839351 0.000000 15 C 3.661890 1.343558 2.104534 2.089154 0.000000 16 H 4.320025 2.045589 3.011622 2.328577 1.070081 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 -0.791550 1.019073 -0.457860 2 1 0 -0.493560 1.072514 -1.487316 3 1 0 -1.434783 1.845623 -0.226310 4 6 0 0.467766 1.142692 0.445949 5 1 0 0.922528 2.089238 0.225601 6 1 0 0.143540 1.121790 1.468096 7 6 0 -1.592529 -0.288809 -0.245221 8 1 0 -2.466458 -0.576815 -0.792387 9 6 0 -1.002959 -1.095365 0.657834 10 1 0 0.026951 -1.351798 0.479636 11 1 0 -1.537112 -1.475408 1.506981 12 6 0 1.332418 -0.861028 -0.670573 13 1 0 0.444302 -0.843014 -1.254051 14 1 0 2.062094 -1.622820 -0.856733 15 6 0 1.561295 0.050282 0.289779 16 1 0 2.485862 -0.060391 0.817036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1412580 3.2916341 2.5771959 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 231.5918010799 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) = -231.561906359 A.U. after 14 cycles Convg = 0.5754D-08 -V/T = 2.0007 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027851684 -0.019074416 0.036524976 2 1 0.011971510 0.008281602 0.012206161 3 1 0.007114496 -0.002236459 -0.003818712 4 6 -0.021232309 0.006257780 -0.003299105 5 1 0.005648091 0.008969904 -0.000870801 6 1 0.004177884 0.004276079 -0.010047275 7 6 -0.024082727 0.033833182 -0.006450921 8 1 0.029392976 0.003873035 -0.025701258 9 6 0.006109859 -0.035481220 -0.020004911 10 1 0.017074587 0.014174716 -0.050790683 11 1 -0.020218848 -0.034940662 0.009775044 12 6 -0.008644715 0.054948457 0.010904090 13 1 -0.003480506 -0.001633277 0.009006926 14 1 -0.002292810 -0.004941694 0.002792599 15 6 0.014142129 -0.047636526 0.051900539 16 1 0.012172066 0.011329501 -0.012126667 ------------------------------------------------------------------- Cartesian Forces: Max 0.054948457 RMS 0.021596577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062242034 RMS 0.017064983 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 5.85D-01 RLast= 2.82D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00239 0.00852 0.01109 0.02602 Eigenvalues --- 0.02681 0.02681 0.02694 0.03111 0.03864 Eigenvalues --- 0.04998 0.05327 0.05651 0.09225 0.09409 Eigenvalues --- 0.09811 0.13028 0.14507 0.15840 0.15965 Eigenvalues --- 0.15999 0.16000 0.16026 0.19324 0.21797 Eigenvalues --- 0.22084 0.28033 0.28346 0.28505 0.36289 Eigenvalues --- 0.37122 0.37139 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52418 Eigenvalues --- 0.53755 1.280421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38197723D-01. Quartic linear search produced a step of 0.69071. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.13500846 RMS(Int)= 0.00899417 Iteration 2 RMS(Cart)= 0.01224512 RMS(Int)= 0.00628281 Iteration 3 RMS(Cart)= 0.00066327 RMS(Int)= 0.00628135 Iteration 4 RMS(Cart)= 0.00005106 RMS(Int)= 0.00628134 Iteration 5 RMS(Cart)= 0.00000380 RMS(Int)= 0.00628134 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.00628134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02777 0.01247 0.00398 0.01155 0.01553 2.04330 R2 2.02699 0.00781 0.00344 0.00652 0.00996 2.03695 R3 2.93853 0.00013 0.01958 -0.01343 0.00200 2.94052 R4 2.92593 0.00180 0.01088 -0.00094 0.00229 2.92821 R5 2.02766 0.00948 0.00390 0.00812 0.01203 2.03969 R6 2.02681 0.01016 0.00332 0.00935 0.01267 2.03948 R7 2.93581 -0.01306 0.01770 -0.02913 -0.01641 2.91939 R8 2.02306 0.00276 0.00072 0.00267 0.00339 2.02645 R9 2.54492 -0.00061 -0.01108 0.00854 -0.00454 2.54038 R10 2.03374 0.01498 0.00810 0.00868 0.02557 2.05931 R11 2.02721 0.00552 0.00360 0.00373 0.00733 2.03454 R12 3.41621 0.06224 0.06476 0.11363 0.18908 3.60529 R13 2.00838 0.00092 -0.00941 0.00814 -0.00127 2.00711 R14 2.02422 0.00313 0.00153 0.00250 0.00403 2.02825 R15 2.53896 -0.02862 -0.01520 -0.01311 -0.02926 2.50969 R16 2.02216 0.00168 0.00011 0.00188 0.00198 2.02414 A1 1.91267 -0.00086 0.00141 -0.01080 -0.01250 1.90018 A2 1.90578 -0.00275 -0.00335 -0.00645 -0.00163 1.90416 A3 1.89387 -0.00094 -0.01158 0.02198 0.00998 1.90385 A4 1.87435 -0.00845 -0.02506 0.00092 -0.02157 1.85278 A5 1.88709 -0.00495 -0.01627 -0.01316 -0.01664 1.87045 A6 1.98917 0.01747 0.05425 0.00631 0.03929 2.02847 A7 1.86921 -0.00790 -0.02861 0.00705 -0.02036 1.84885 A8 1.88342 0.00126 -0.01880 0.01443 0.00167 1.88509 A9 2.04397 0.01286 0.09210 -0.03787 0.04064 2.08461 A10 1.91880 -0.00145 0.00564 -0.01310 -0.01040 1.90840 A11 1.87689 0.00174 -0.02331 0.01105 -0.00214 1.87474 A12 1.87012 -0.00696 -0.02798 0.01806 -0.01208 1.85804 A13 2.18874 -0.03353 -0.01888 -0.05465 -0.06408 2.12465 A14 1.95144 0.03994 0.02818 0.06142 0.07060 2.02204 A15 2.14003 -0.00710 -0.01014 -0.00743 -0.00882 2.13121 A16 2.03826 -0.02116 -0.04151 0.00070 -0.04921 1.98905 A17 2.12349 0.01510 0.02146 0.00820 0.03382 2.15731 A18 2.12135 0.00610 0.01998 -0.00871 0.01544 2.13679 A19 2.07817 -0.00899 -0.00984 -0.01091 -0.02078 2.05738 A20 2.12149 0.00748 0.01598 0.00348 0.01943 2.14092 A21 2.08353 0.00150 -0.00614 0.00739 0.00123 2.08475 A22 2.01406 0.04165 0.07144 0.02202 0.08459 2.09865 A23 2.25411 -0.04145 -0.04396 -0.04608 -0.08583 2.16827 A24 2.01443 0.00012 -0.02704 0.02463 0.00182 2.01625 D1 1.04212 -0.00631 -0.00338 -0.01369 -0.01822 1.02390 D2 3.10718 -0.01156 -0.02363 -0.01776 -0.04013 3.06706 D3 -1.06580 -0.01094 -0.01271 -0.00848 -0.02619 -1.09198 D4 -1.03052 0.00104 0.01166 0.00220 0.00934 -1.02117 D5 1.03455 -0.00421 -0.00860 -0.00188 -0.01257 1.02198 D6 -3.13843 -0.00359 0.00232 0.00740 0.00137 -3.13706 D7 -3.12028 0.00236 0.01485 0.01420 0.02163 -3.09865 D8 -1.05522 -0.00290 -0.00540 0.01012 -0.00028 -1.05549 D9 1.05499 -0.00227 0.00552 0.01940 0.01366 1.06865 D10 -0.97430 0.00318 0.00703 0.01301 0.01671 -0.95759 D11 2.08579 -0.00610 -0.00594 0.00440 -0.00993 2.07587 D12 1.09895 -0.00116 -0.00758 0.00499 -0.00198 1.09696 D13 -2.12415 -0.01044 -0.02055 -0.00361 -0.02862 -2.15277 D14 -3.10167 -0.00433 -0.01575 0.00097 -0.01671 -3.11838 D15 -0.04158 -0.01361 -0.02872 -0.00764 -0.04335 -0.08493 D16 0.05731 -0.01333 -0.01430 -0.02308 -0.04143 0.01588 D17 -3.12323 -0.00215 -0.00271 -0.00368 -0.00706 -3.13029 D18 -2.04656 -0.01296 -0.02085 -0.01558 -0.04046 -2.08702 D19 1.05608 -0.00177 -0.00926 0.00382 -0.00609 1.04999 D20 2.17448 -0.00852 0.00142 -0.01544 -0.02107 2.15341 D21 -1.00607 0.00267 0.01302 0.00396 0.01330 -0.99276 D22 -0.94728 0.04340 0.01851 0.13345 0.15501 -0.79226 D23 2.20860 0.04060 0.02837 0.11877 0.15002 2.35862 D24 2.11546 0.03290 0.00553 0.12243 0.12529 2.24074 D25 -1.01186 0.03010 0.01539 0.10775 0.12030 -0.89156 D26 -0.03421 0.00873 0.00826 0.02123 0.03221 -0.00200 D27 3.14082 0.00026 -0.00053 0.00622 0.00296 -3.13940 D28 3.10381 0.00503 0.00580 0.00946 0.01798 3.12180 D29 -0.00434 -0.00344 -0.00300 -0.00554 -0.01126 -0.01560 Item Value Threshold Converged? Maximum Force 0.062242 0.000450 NO RMS Force 0.017065 0.000300 NO Maximum Displacement 0.456416 0.001800 NO RMS Displacement 0.126939 0.001200 NO Predicted change in Energy=-3.537477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084672 -0.017071 -0.124728 2 1 0 0.226382 -0.134104 0.940804 3 1 0 1.045476 0.132503 -0.589886 4 6 0 -0.731707 1.280739 -0.390300 5 1 0 -0.156597 2.085956 0.040844 6 1 0 -0.797774 1.420648 -1.458396 7 6 0 -0.505063 -1.327562 -0.704307 8 1 0 -0.026320 -2.275563 -0.555865 9 6 0 -1.711285 -1.219815 -1.287903 10 1 0 -2.429620 -0.634227 -0.714649 11 1 0 -1.959255 -1.674311 -2.231875 12 6 0 -2.701675 0.404628 0.862251 13 1 0 -2.173947 -0.491880 1.076420 14 1 0 -3.696759 0.506439 1.251385 15 6 0 -2.171980 1.396995 0.156269 16 1 0 -2.804829 2.248821 0.010623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081267 0.000000 3 H 1.077909 1.756418 0.000000 4 C 1.556058 2.166000 2.125243 0.000000 5 H 2.123287 2.425957 2.378819 1.079356 0.000000 6 H 2.150446 3.036826 2.410642 1.079244 1.761097 7 C 1.549544 2.160034 2.132851 2.636893 3.511237 8 H 2.301952 2.624828 2.636036 3.629362 4.404076 9 C 2.454594 3.146499 3.148924 2.831614 3.887254 10 H 2.655287 3.169384 3.560860 2.579768 3.624471 11 H 3.371076 4.149113 3.871577 3.691964 4.749151 12 C 2.985915 2.978241 4.027889 2.493437 3.158954 13 H 2.601838 2.430633 3.678466 2.715420 3.433272 14 H 4.057952 3.987204 5.100872 3.476522 4.061161 15 C 2.677877 2.951593 3.536624 1.544876 2.133016 16 H 3.674480 3.966334 4.434440 2.322877 2.653407 6 7 8 9 10 6 H 0.000000 7 C 2.864785 0.000000 8 H 3.882227 1.072351 0.000000 9 C 2.799217 1.344309 2.118866 0.000000 10 H 2.727378 2.045664 2.914627 1.089742 0.000000 11 H 3.395008 2.137375 2.628071 1.076633 1.898682 12 C 3.168996 3.206196 4.043761 2.871037 1.907839 13 H 3.460767 2.579638 3.233911 2.516738 1.814817 14 H 4.072199 4.168359 4.947506 3.656508 2.602317 15 C 2.120412 3.307933 4.312618 3.024164 2.225025 16 H 2.621480 4.311678 5.339576 3.861793 2.996459 11 12 13 14 15 11 H 0.000000 12 C 3.800894 0.000000 13 H 3.519808 1.062117 0.000000 14 H 4.461804 1.073305 1.829265 0.000000 15 C 3.896332 1.328073 2.101079 2.077816 0.000000 16 H 4.597255 2.033951 3.007554 2.317526 1.071129 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 -0.785382 1.050090 -0.433213 2 1 0 -0.517257 1.137041 -1.477094 3 1 0 -1.391417 1.897668 -0.157132 4 6 0 0.504268 1.139439 0.432889 5 1 0 0.952362 2.093260 0.199550 6 1 0 0.210342 1.127024 1.471264 7 6 0 -1.655162 -0.217289 -0.237452 8 1 0 -2.551137 -0.379487 -0.803894 9 6 0 -1.150944 -1.152933 0.585651 10 1 0 -0.096391 -1.369375 0.416513 11 1 0 -1.729618 -1.656097 1.341364 12 6 0 1.451312 -0.920558 -0.604775 13 1 0 0.592745 -1.010419 -1.223549 14 1 0 2.229253 -1.651515 -0.716549 15 6 0 1.600753 0.062600 0.275478 16 1 0 2.512051 0.043812 0.838063 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0979062 3.0784378 2.3561447 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 227.8205750009 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) = -231.603551548 A.U. after 13 cycles Convg = 0.8308D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023624440 -0.019904270 0.030906947 2 1 0.007921214 0.005397515 0.005584798 3 1 0.004764862 -0.002543839 -0.001474777 4 6 -0.016643877 0.004885509 -0.003707206 5 1 0.002426708 0.006357649 -0.002597607 6 1 0.004043007 0.003092454 -0.005419748 7 6 -0.026024757 0.024382089 -0.001958402 8 1 0.024401028 0.005677870 -0.025411043 9 6 0.008416300 -0.009768253 0.001909627 10 1 0.012381329 0.008616380 -0.053312131 11 1 -0.012887519 -0.026731662 0.017039137 12 6 -0.006742773 0.033168118 0.011636496 13 1 0.001384915 -0.003377753 0.007388783 14 1 -0.001204518 -0.004068457 0.001500691 15 6 0.010346783 -0.034337803 0.026879950 16 1 0.011041738 0.009154452 -0.008965514 ------------------------------------------------------------------- Cartesian Forces: Max 0.053312131 RMS 0.016526794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036981003 RMS 0.011564967 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.18D+00 RLast= 4.01D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.529 Quartic linear search produced a step of 1.05859. Iteration 1 RMS(Cart)= 0.12194563 RMS(Int)= 0.00645191 Iteration 2 RMS(Cart)= 0.00983645 RMS(Int)= 0.00320382 Iteration 3 RMS(Cart)= 0.00023369 RMS(Int)= 0.00320317 Iteration 4 RMS(Cart)= 0.00000755 RMS(Int)= 0.00320317 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00320317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04330 0.00596 0.01644 0.00000 0.01644 2.05974 R2 2.03695 0.00453 0.01055 0.00000 0.01055 2.04750 R3 2.94052 -0.00894 0.00211 0.00000 -0.00047 2.94006 R4 2.92821 -0.00760 0.00242 0.00000 -0.00133 2.92689 R5 2.03969 0.00500 0.01273 0.00000 0.01273 2.05242 R6 2.03948 0.00552 0.01341 0.00000 0.01341 2.05288 R7 2.91939 -0.01743 -0.01738 0.00000 -0.02015 2.89924 R8 2.02645 0.00236 0.00359 0.00000 0.00359 2.03004 R9 2.54038 -0.00134 -0.00481 0.00000 -0.00545 2.53492 R10 2.05931 -0.00120 0.02707 0.00000 0.03163 2.09094 R11 2.03454 -0.00069 0.00776 0.00000 0.00776 2.04230 R12 3.60529 0.03698 0.20016 0.00000 0.20533 3.81062 R13 2.00711 0.00503 -0.00135 0.00000 -0.00135 2.00576 R14 2.02825 0.00127 0.00427 0.00000 0.00427 2.03252 R15 2.50969 -0.00900 -0.03098 0.00000 -0.03138 2.47831 R16 2.02414 0.00198 0.00210 0.00000 0.00210 2.02624 A1 1.90018 -0.00322 -0.01323 0.00000 -0.01475 1.88542 A2 1.90416 -0.00090 -0.00172 0.00000 0.00169 1.90585 A3 1.90385 0.00797 0.01056 0.00000 0.01062 1.91447 A4 1.85278 0.00413 -0.02284 0.00000 -0.02098 1.83180 A5 1.87045 -0.00214 -0.01761 0.00000 -0.01117 1.85928 A6 2.02847 -0.00610 0.04160 0.00000 0.02978 2.05825 A7 1.84885 0.00654 -0.02155 0.00000 -0.02038 1.82847 A8 1.88509 0.00428 0.00177 0.00000 0.00477 1.88986 A9 2.08461 -0.01858 0.04302 0.00000 0.03454 2.11916 A10 1.90840 -0.00491 -0.01101 0.00000 -0.01213 1.89627 A11 1.87474 0.00512 -0.00227 0.00000 0.00293 1.87767 A12 1.85804 0.00767 -0.01279 0.00000 -0.01330 1.84474 A13 2.12465 -0.02421 -0.06784 0.00000 -0.06322 2.06143 A14 2.02204 0.02617 0.07474 0.00000 0.06515 2.08719 A15 2.13121 -0.00198 -0.00933 0.00000 -0.00523 2.12598 A16 1.98905 0.00751 -0.05209 0.00000 -0.05547 1.93358 A17 2.15731 -0.00079 0.03580 0.00000 0.03748 2.19479 A18 2.13679 -0.00667 0.01634 0.00000 0.01802 2.15481 A19 2.05738 -0.00542 -0.02200 0.00000 -0.02206 2.03533 A20 2.14092 0.00218 0.02057 0.00000 0.02051 2.16143 A21 2.08475 0.00318 0.00130 0.00000 0.00124 2.08599 A22 2.09865 0.01571 0.08955 0.00000 0.08408 2.18273 A23 2.16827 -0.02484 -0.09086 0.00000 -0.08857 2.07970 A24 2.01625 0.00915 0.00193 0.00000 0.00409 2.02034 D1 1.02390 -0.00269 -0.01928 0.00000 -0.01978 1.00412 D2 3.06706 -0.00296 -0.04248 0.00000 -0.04175 3.02530 D3 -1.09198 -0.00241 -0.02772 0.00000 -0.02982 -1.12180 D4 -1.02117 -0.00069 0.00989 0.00000 0.00761 -1.01357 D5 1.02198 -0.00096 -0.01330 0.00000 -0.01437 1.00761 D6 -3.13706 -0.00040 0.00145 0.00000 -0.00243 -3.13949 D7 -3.09865 0.00272 0.02290 0.00000 0.01945 -3.07919 D8 -1.05549 0.00245 -0.00029 0.00000 -0.00252 -1.05801 D9 1.06865 0.00300 0.01446 0.00000 0.00941 1.07807 D10 -0.95759 0.00095 0.01769 0.00000 0.01596 -0.94163 D11 2.07587 0.00086 -0.01051 0.00000 -0.01372 2.06215 D12 1.09696 0.00018 -0.00210 0.00000 -0.00209 1.09487 D13 -2.15277 0.00010 -0.03030 0.00000 -0.03177 -2.18454 D14 -3.11838 0.00012 -0.01769 0.00000 -0.01892 -3.13730 D15 -0.08493 0.00004 -0.04589 0.00000 -0.04859 -0.13352 D16 0.01588 -0.00206 -0.04386 0.00000 -0.04458 -0.02869 D17 -3.13029 0.00104 -0.00747 0.00000 -0.00808 -3.13837 D18 -2.08702 -0.00220 -0.04283 0.00000 -0.04396 -2.13099 D19 1.04999 0.00089 -0.00644 0.00000 -0.00747 1.04252 D20 2.15341 -0.00289 -0.02230 0.00000 -0.02479 2.12862 D21 -0.99276 0.00020 0.01408 0.00000 0.01171 -0.98106 D22 -0.79226 0.03534 0.16410 0.00000 0.16527 -0.62700 D23 2.35862 0.02965 0.15881 0.00000 0.16033 2.51895 D24 2.24074 0.03376 0.13263 0.00000 0.13077 2.37152 D25 -0.89156 0.02807 0.12735 0.00000 0.12584 -0.76572 D26 -0.00200 0.00583 0.03410 0.00000 0.03619 0.03418 D27 -3.13940 0.00308 0.00314 0.00000 0.00104 -3.13836 D28 3.12180 0.00213 0.01904 0.00000 0.02113 -3.14025 D29 -0.01560 -0.00062 -0.01192 0.00000 -0.01401 -0.02961 Item Value Threshold Converged? Maximum Force 0.036981 0.000450 NO RMS Force 0.011565 0.000300 NO Maximum Displacement 0.428980 0.001800 NO RMS Displacement 0.116103 0.001200 NO Predicted change in Energy=-2.129801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095163 -0.017294 -0.159269 2 1 0 0.295162 -0.168178 0.901514 3 1 0 1.038478 0.183252 -0.653117 4 6 0 -0.738539 1.283410 -0.342723 5 1 0 -0.134413 2.065283 0.108173 6 1 0 -0.828004 1.483594 -1.406704 7 6 0 -0.456493 -1.325817 -0.777619 8 1 0 0.114801 -2.226462 -0.649257 9 6 0 -1.688053 -1.339413 -1.309115 10 1 0 -2.372942 -0.691698 -0.729729 11 1 0 -1.993690 -1.901318 -2.180231 12 6 0 -2.800199 0.463627 0.866806 13 1 0 -2.384368 -0.487629 1.087661 14 1 0 -3.796885 0.649007 1.226091 15 6 0 -2.158533 1.409840 0.224239 16 1 0 -2.701762 2.321990 0.073965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089966 0.000000 3 H 1.083490 1.758664 0.000000 4 C 1.555811 2.173424 2.112933 0.000000 5 H 2.112193 2.408791 2.344628 1.086094 0.000000 6 H 2.158934 3.052495 2.396360 1.086340 1.764733 7 C 1.548842 2.173614 2.127846 2.660216 3.519648 8 H 2.262940 2.583399 2.580682 3.625101 4.365191 9 C 2.500000 3.192462 3.191052 2.952066 4.001807 10 H 2.621409 3.170773 3.522669 2.592701 3.648840 11 H 3.463688 4.211860 3.983911 3.885143 4.942431 12 C 3.109217 3.159373 4.138142 2.526944 3.201131 13 H 2.814982 2.704918 3.898239 2.809151 3.541053 14 H 4.184640 4.185450 5.208560 3.495300 4.082803 15 C 2.694984 2.994906 3.534849 1.534214 2.130760 16 H 3.653688 3.983381 4.369468 2.259761 2.580377 6 7 8 9 10 6 H 0.000000 7 C 2.902853 0.000000 8 H 3.902195 1.074251 0.000000 9 C 2.952724 1.341422 2.114841 0.000000 10 H 2.752640 2.019203 2.924182 1.106480 0.000000 11 H 3.662621 2.159050 2.625897 1.080738 1.926388 12 C 3.177851 3.376270 4.246439 3.036849 2.016494 13 H 3.539753 2.810433 3.505177 2.637220 1.828847 14 H 4.054923 4.367265 5.204473 3.850748 2.765924 15 C 2.106116 3.374090 4.376498 3.182910 2.317863 16 H 2.531059 4.367256 5.398564 4.043067 3.136297 11 12 13 14 15 11 H 0.000000 12 C 3.940540 0.000000 13 H 3.581936 1.061405 0.000000 14 H 4.621548 1.075563 1.818326 0.000000 15 C 4.095414 1.311467 2.096876 2.065617 0.000000 16 H 4.839328 2.022820 3.003711 2.307718 1.072239 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 0.787788 1.068495 0.410979 2 1 0 0.555083 1.190802 1.468767 3 1 0 1.360943 1.930823 0.091865 4 6 0 -0.529830 1.134649 -0.413674 5 1 0 -0.963414 2.099074 -0.165701 6 1 0 -0.271927 1.130737 -1.468948 7 6 0 1.703585 -0.165500 0.217373 8 1 0 2.612145 -0.216121 0.788314 9 6 0 1.274236 -1.199537 -0.521436 10 1 0 0.187724 -1.356593 -0.383159 11 1 0 1.887481 -1.812141 -1.166915 12 6 0 -1.560482 -0.965116 0.542460 13 1 0 -0.738332 -1.167528 1.182522 14 1 0 -2.385831 -1.653408 0.585887 15 6 0 -1.629028 0.076749 -0.251119 16 1 0 -2.521496 0.155913 -0.840127 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0821739 2.9080161 2.1891434 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 225.0186726659 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) = -231.628949820 A.U. after 14 cycles Convg = 0.5942D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017325837 -0.018361164 0.023468563 2 1 0.003657756 0.003261750 -0.001036566 3 1 0.002491219 -0.003520807 0.000586524 4 6 -0.010049383 0.003912997 -0.003950024 5 1 -0.001619017 0.004174873 -0.003873261 6 1 0.004499354 0.001322215 -0.000798823 7 6 -0.022788445 0.011159273 0.002925490 8 1 0.018933535 0.006191996 -0.024602893 9 6 0.007419131 0.014202754 0.018139753 10 1 0.008208032 -0.003109907 -0.056077059 11 1 -0.005784107 -0.017110828 0.021197006 12 6 -0.011768232 0.012102492 0.017835396 13 1 0.003600057 -0.005224210 0.005405078 14 1 -0.000044280 -0.003201523 0.000267606 15 6 0.012057554 -0.012885495 0.006021183 16 1 0.008512663 0.007085584 -0.005507972 ------------------------------------------------------------------- Cartesian Forces: Max 0.056077059 RMS 0.013572966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031700901 RMS 0.010504709 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.502 Quartic linear search produced a step of 1.00359. Iteration 1 RMS(Cart)= 0.10623029 RMS(Int)= 0.00531003 Iteration 2 RMS(Cart)= 0.00778349 RMS(Int)= 0.00240088 Iteration 3 RMS(Cart)= 0.00013907 RMS(Int)= 0.00240048 Iteration 4 RMS(Cart)= 0.00000289 RMS(Int)= 0.00240048 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00240048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05974 -0.00079 0.01650 0.00000 0.01650 2.07623 R2 2.04750 0.00125 0.01058 0.00000 0.01058 2.05808 R3 2.94006 -0.00941 -0.00047 0.00000 -0.00263 2.93742 R4 2.92689 -0.01221 -0.00133 0.00000 -0.00406 2.92282 R5 2.05242 0.00050 0.01278 0.00000 0.01278 2.06520 R6 2.05288 0.00066 0.01346 0.00000 0.01346 2.06634 R7 2.89924 -0.01445 -0.02022 0.00000 -0.02244 2.87681 R8 2.03004 0.00194 0.00360 0.00000 0.00360 2.03364 R9 2.53492 -0.00507 -0.00547 0.00000 -0.00580 2.52912 R10 2.09094 -0.01701 0.03174 0.00000 0.03518 2.12612 R11 2.04230 -0.00655 0.00778 0.00000 0.00778 2.05008 R12 3.81062 0.02185 0.20607 0.00000 0.20984 4.02046 R13 2.00576 0.00722 -0.00135 0.00000 -0.00135 2.00441 R14 2.03252 -0.00042 0.00428 0.00000 0.00428 2.03680 R15 2.47831 0.01117 -0.03149 0.00000 -0.03187 2.44644 R16 2.02624 0.00249 0.00211 0.00000 0.00211 2.02834 A1 1.88542 -0.00316 -0.01481 0.00000 -0.01589 1.86953 A2 1.90585 -0.00059 0.00170 0.00000 0.00431 1.91015 A3 1.91447 0.00890 0.01066 0.00000 0.01104 1.92551 A4 1.83180 0.00821 -0.02106 0.00000 -0.01951 1.81229 A5 1.85928 -0.00282 -0.01121 0.00000 -0.00660 1.85268 A6 2.05825 -0.01048 0.02989 0.00000 0.02066 2.07890 A7 1.82847 0.01193 -0.02045 0.00000 -0.01930 1.80917 A8 1.88986 0.00315 0.00479 0.00000 0.00708 1.89694 A9 2.11916 -0.02493 0.03467 0.00000 0.02775 2.14690 A10 1.89627 -0.00540 -0.01217 0.00000 -0.01295 1.88332 A11 1.87767 0.00291 0.00294 0.00000 0.00678 1.88445 A12 1.84474 0.01281 -0.01335 0.00000 -0.01335 1.83139 A13 2.06143 -0.01617 -0.06344 0.00000 -0.06007 2.00137 A14 2.08719 0.01661 0.06539 0.00000 0.05830 2.14549 A15 2.12598 0.00011 -0.00525 0.00000 -0.00236 2.12362 A16 1.93358 0.02611 -0.05567 0.00000 -0.05769 1.87589 A17 2.19479 -0.01189 0.03762 0.00000 0.03862 2.23340 A18 2.15481 -0.01419 0.01809 0.00000 0.01909 2.17389 A19 2.03533 -0.00262 -0.02213 0.00000 -0.02219 2.01314 A20 2.16143 -0.00108 0.02058 0.00000 0.02053 2.18195 A21 2.08599 0.00362 0.00125 0.00000 0.00119 2.08718 A22 2.18273 0.00202 0.08439 0.00000 0.07986 2.26259 A23 2.07970 -0.01331 -0.08889 0.00000 -0.08703 1.99267 A24 2.02034 0.01130 0.00410 0.00000 0.00576 2.02610 D1 1.00412 -0.00041 -0.01985 0.00000 -0.02021 0.98391 D2 3.02530 0.00073 -0.04190 0.00000 -0.04133 2.98397 D3 -1.12180 0.00229 -0.02993 0.00000 -0.03135 -1.15315 D4 -1.01357 -0.00071 0.00763 0.00000 0.00599 -1.00757 D5 1.00761 0.00043 -0.01442 0.00000 -0.01513 0.99248 D6 -3.13949 0.00198 -0.00244 0.00000 -0.00514 3.13855 D7 -3.07919 0.00293 0.01952 0.00000 0.01713 -3.06207 D8 -1.05801 0.00407 -0.00253 0.00000 -0.00400 -1.06201 D9 1.07807 0.00562 0.00945 0.00000 0.00599 1.08406 D10 -0.94163 0.00014 0.01601 0.00000 0.01457 -0.92706 D11 2.06215 0.00451 -0.01377 0.00000 -0.01586 2.04629 D12 1.09487 -0.00057 -0.00210 0.00000 -0.00220 1.09267 D13 -2.18454 0.00380 -0.03188 0.00000 -0.03263 -2.21717 D14 -3.13730 0.00147 -0.01898 0.00000 -0.01986 3.12603 D15 -0.13352 0.00584 -0.04877 0.00000 -0.05029 -0.18381 D16 -0.02869 0.00286 -0.04474 0.00000 -0.04476 -0.07346 D17 -3.13837 0.00205 -0.00811 0.00000 -0.00845 3.13637 D18 -2.13099 0.00192 -0.04412 0.00000 -0.04465 -2.17564 D19 1.04252 0.00111 -0.00749 0.00000 -0.00834 1.03419 D20 2.12862 0.00050 -0.02488 0.00000 -0.02643 2.10218 D21 -0.98106 -0.00031 0.01175 0.00000 0.00988 -0.97118 D22 -0.62700 0.02842 0.16586 0.00000 0.16627 -0.46072 D23 2.51895 0.02074 0.16091 0.00000 0.16195 2.68089 D24 2.37152 0.03170 0.13124 0.00000 0.12958 2.50110 D25 -0.76572 0.02402 0.12629 0.00000 0.12525 -0.64047 D26 0.03418 0.00319 0.03632 0.00000 0.03787 0.07205 D27 -3.13836 0.00357 0.00105 0.00000 -0.00050 -3.13886 D28 -3.14025 0.00060 0.02121 0.00000 0.02276 -3.11750 D29 -0.02961 0.00098 -0.01406 0.00000 -0.01561 -0.04522 Item Value Threshold Converged? Maximum Force 0.031701 0.000450 NO RMS Force 0.010505 0.000300 NO Maximum Displacement 0.380096 0.001800 NO RMS Displacement 0.102330 0.001200 NO Predicted change in Energy=-1.086452D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100596 -0.019169 -0.188238 2 1 0 0.357240 -0.198551 0.864895 3 1 0 1.025966 0.229845 -0.705734 4 6 0 -0.748574 1.277978 -0.300177 5 1 0 -0.118224 2.040001 0.164920 6 1 0 -0.860191 1.533481 -1.357493 7 6 0 -0.421910 -1.319463 -0.842821 8 1 0 0.228923 -2.169675 -0.734781 9 6 0 -1.663266 -1.441826 -1.327850 10 1 0 -2.318436 -0.720407 -0.765581 11 1 0 -2.009939 -2.102456 -2.115443 12 6 0 -2.882651 0.515775 0.871464 13 1 0 -2.575686 -0.474259 1.096560 14 1 0 -3.872022 0.779797 1.207845 15 6 0 -2.148493 1.405749 0.284137 16 1 0 -2.603610 2.365375 0.128980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098696 0.000000 3 H 1.089091 1.759998 0.000000 4 C 1.554416 2.181824 2.100488 0.000000 5 H 2.100663 2.393146 2.311682 1.092856 0.000000 6 H 2.168177 3.069378 2.383662 1.093461 1.767715 7 C 1.546692 2.186278 2.124969 2.673550 3.520477 8 H 2.222578 2.541802 2.528600 3.609805 4.318720 9 C 2.536509 3.230528 3.226993 3.047968 4.091288 10 H 2.583946 3.176481 3.477296 2.583527 3.650564 11 H 3.536744 4.255679 4.079660 4.039005 5.092994 12 C 3.210748 3.317710 4.224523 2.551075 3.234892 13 H 3.003381 2.954952 4.088511 2.891288 3.637111 14 H 4.285918 4.354474 5.287203 3.504033 4.094729 15 C 2.704058 3.031461 3.527007 1.522341 2.130371 16 H 3.619311 3.985213 4.293141 2.192662 2.506852 6 7 8 9 10 6 H 0.000000 7 C 2.931939 0.000000 8 H 3.909898 1.076159 0.000000 9 C 3.081925 1.338354 2.112315 0.000000 10 H 2.748973 1.990388 2.930933 1.125096 0.000000 11 H 3.887988 2.180477 2.631207 1.084857 1.956363 12 C 3.177156 3.515980 4.412886 3.186862 2.127534 13 H 3.605041 3.018993 3.754208 2.765224 1.895873 14 H 4.027422 4.529392 5.412110 4.030380 2.925517 15 C 2.090690 3.417294 4.412930 3.307965 2.377252 16 H 2.437449 4.391154 5.416272 4.183465 3.225463 11 12 13 14 15 11 H 0.000000 12 C 4.066740 0.000000 13 H 3.645279 1.060690 0.000000 14 H 4.776921 1.077829 1.807077 0.000000 15 C 4.252608 1.294602 2.092117 2.053194 0.000000 16 H 5.035016 2.012502 3.000085 2.299321 1.073353 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 0.793564 1.078627 0.391879 2 1 0 0.597531 1.236773 1.461315 3 1 0 1.337184 1.951498 0.033144 4 6 0 -0.547402 1.127483 -0.392745 5 1 0 -0.963562 2.103765 -0.131939 6 1 0 -0.326725 1.131309 -1.463699 7 6 0 1.738875 -0.129113 0.191866 8 1 0 2.653059 -0.082525 0.757741 9 6 0 1.375275 -1.236422 -0.466049 10 1 0 0.257027 -1.327592 -0.382084 11 1 0 2.012032 -1.938790 -0.993434 12 6 0 -1.656013 -0.994861 0.487381 13 1 0 -0.876673 -1.303594 1.137285 14 1 0 -2.524225 -1.633369 0.472192 15 6 0 -1.646274 0.087778 -0.222402 16 1 0 -2.513794 0.261575 -0.830096 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0877326 2.7760965 2.0671067 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 223.0499910411 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) = -231.641439974 A.U. after 12 cycles Convg = 0.6503D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010888663 -0.014624286 0.015540970 2 1 -0.000934000 0.001707298 -0.007083553 3 1 0.000436683 -0.005058433 0.002290843 4 6 -0.002011551 0.002569765 -0.004489271 5 1 -0.006088920 0.002389540 -0.004683156 6 1 0.005369249 -0.001052169 0.003365602 7 6 -0.015200585 -0.003426259 0.007991613 8 1 0.013563654 0.005359844 -0.023403510 9 6 0.004325084 0.036613117 0.029027936 10 1 0.003918388 -0.017672889 -0.056448346 11 1 0.000322007 -0.007338923 0.022389243 12 6 -0.022959237 -0.007870649 0.026363081 13 1 0.004974721 -0.007193349 0.003034912 14 1 0.001150257 -0.002437321 -0.000837404 15 6 0.019381057 0.012530973 -0.011174263 16 1 0.004641857 0.005503742 -0.001884698 ------------------------------------------------------------------- Cartesian Forces: Max 0.056448346 RMS 0.014594994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039633266 RMS 0.011330704 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- 0.00236 0.00238 0.00971 0.01282 0.02260 Eigenvalues --- 0.02673 0.02683 0.02759 0.03248 0.03363 Eigenvalues --- 0.04395 0.05128 0.05259 0.06539 0.10233 Eigenvalues --- 0.10779 0.13585 0.13796 0.15874 0.15892 Eigenvalues --- 0.15998 0.16002 0.16184 0.18114 0.21157 Eigenvalues --- 0.22115 0.26733 0.28474 0.28540 0.34143 Eigenvalues --- 0.36353 0.37182 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37602 0.40136 Eigenvalues --- 0.53269 0.575191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.69491361D-02. Quartic linear search produced a step of 0.68183. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.06837825 RMS(Int)= 0.01766844 Iteration 2 RMS(Cart)= 0.03002416 RMS(Int)= 0.00357910 Iteration 3 RMS(Cart)= 0.00140394 RMS(Int)= 0.00342218 Iteration 4 RMS(Cart)= 0.00003397 RMS(Int)= 0.00342217 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00342217 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00342217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07623 -0.00729 0.01125 -0.02593 -0.01468 2.06155 R2 2.05808 -0.00187 0.00722 -0.01046 -0.00325 2.05484 R3 2.93742 -0.00674 -0.00180 -0.00472 -0.00910 2.92833 R4 2.92282 -0.01429 -0.00277 -0.03061 -0.03726 2.88557 R5 2.06520 -0.00384 0.00871 -0.01593 -0.00721 2.05798 R6 2.06634 -0.00405 0.00918 -0.01739 -0.00821 2.05813 R7 2.87681 -0.00810 -0.01530 0.00792 -0.01082 2.86599 R8 2.03364 0.00162 0.00246 0.00059 0.00304 2.03669 R9 2.52912 -0.00828 -0.00395 -0.01380 -0.01845 2.51067 R10 2.12612 -0.03022 0.02399 -0.07247 -0.04432 2.08180 R11 2.05008 -0.01189 0.00531 -0.02744 -0.02214 2.02795 R12 4.02046 0.01273 0.14307 0.07835 0.22724 4.24770 R13 2.00441 0.00880 -0.00092 0.01130 0.01038 2.01480 R14 2.03680 -0.00191 0.00292 -0.00633 -0.00341 2.03339 R15 2.44644 0.03326 -0.02173 0.06577 0.04283 2.48927 R16 2.02834 0.00322 0.00144 0.00472 0.00615 2.03449 A1 1.86953 -0.00230 -0.01083 -0.00751 -0.01972 1.84982 A2 1.91015 -0.00052 0.00294 0.00890 0.01745 1.92760 A3 1.92551 0.00637 0.00752 0.00921 0.01778 1.94328 A4 1.81229 0.00913 -0.01330 0.02937 0.01681 1.82910 A5 1.85268 -0.00374 -0.00450 -0.01608 -0.01430 1.83837 A6 2.07890 -0.00860 0.01408 -0.02307 -0.02106 2.05785 A7 1.80917 0.01403 -0.01316 0.04519 0.03313 1.84230 A8 1.89694 0.00118 0.00482 -0.01448 -0.00643 1.89051 A9 2.14690 -0.02361 0.01892 -0.03199 -0.02067 2.12624 A10 1.88332 -0.00498 -0.00883 -0.01748 -0.02696 1.85636 A11 1.88445 -0.00019 0.00462 -0.01919 -0.00934 1.87511 A12 1.83139 0.01416 -0.00910 0.03594 0.02638 1.85777 A13 2.00137 -0.00793 -0.04096 0.01984 -0.01593 1.98543 A14 2.14549 0.00796 0.03975 -0.02558 0.00375 2.14924 A15 2.12362 0.00092 -0.00161 0.01284 0.01564 2.13926 A16 1.87589 0.03963 -0.03934 0.14933 0.10602 1.98191 A17 2.23340 -0.02037 0.02633 -0.08431 -0.05659 2.17682 A18 2.17389 -0.01926 0.01301 -0.06502 -0.05061 2.12328 A19 2.01314 0.00001 -0.01513 0.00766 -0.00751 2.00563 A20 2.18195 -0.00378 0.01400 -0.01435 -0.00039 2.18156 A21 2.08718 0.00373 0.00081 0.00657 0.00734 2.09452 A22 2.26259 -0.00844 0.05445 -0.04513 0.00338 2.26598 A23 1.99267 -0.00239 -0.05934 0.02752 -0.02903 1.96364 A24 2.02610 0.01093 0.00393 0.01795 0.02445 2.05055 D1 0.98391 0.00086 -0.01378 0.01490 0.00063 0.98454 D2 2.98397 0.00247 -0.02818 0.01074 -0.01692 2.96705 D3 -1.15315 0.00471 -0.02137 0.02209 -0.00216 -1.15531 D4 -1.00757 -0.00083 0.00409 0.00509 0.00707 -1.00050 D5 0.99248 0.00079 -0.01032 0.00093 -0.01047 0.98201 D6 3.13855 0.00302 -0.00351 0.01228 0.00429 -3.14035 D7 -3.06207 0.00194 0.01168 0.01655 0.02471 -3.03736 D8 -1.06201 0.00355 -0.00273 0.01240 0.00717 -1.05484 D9 1.08406 0.00579 0.00408 0.02375 0.02192 1.10598 D10 -0.92706 -0.00056 0.00994 -0.02463 -0.01727 -0.94433 D11 2.04629 0.00562 -0.01081 0.02359 0.00844 2.05472 D12 1.09267 -0.00214 -0.00150 -0.03773 -0.03967 1.05300 D13 -2.21717 0.00403 -0.02225 0.01049 -0.01396 -2.23113 D14 3.12603 0.00162 -0.01354 -0.02596 -0.04117 3.08486 D15 -0.18381 0.00780 -0.03429 0.02225 -0.01546 -0.19927 D16 -0.07346 0.00440 -0.03052 0.01969 -0.01193 -0.08538 D17 3.13637 0.00205 -0.00576 0.01232 0.00663 -3.14019 D18 -2.17564 0.00266 -0.03044 -0.00179 -0.03414 -2.20978 D19 1.03419 0.00031 -0.00568 -0.00916 -0.01559 1.01860 D20 2.10218 0.00162 -0.01802 0.00939 -0.01169 2.09050 D21 -0.97118 -0.00074 0.00674 0.00202 0.00686 -0.96431 D22 -0.46072 0.02195 0.11337 0.16027 0.27164 -0.18909 D23 2.68089 0.01351 0.11042 0.10857 0.21991 2.90081 D24 2.50110 0.02780 0.08835 0.21208 0.29651 2.79761 D25 -0.64047 0.01936 0.08540 0.16037 0.24479 -0.39568 D26 0.07205 0.00081 0.02582 0.00969 0.03683 0.10888 D27 -3.13886 0.00276 -0.00034 0.01742 0.01576 -3.12310 D28 -3.11750 -0.00011 0.01552 0.00677 0.02361 -3.09389 D29 -0.04522 0.00184 -0.01064 0.01450 0.00253 -0.04269 Item Value Threshold Converged? Maximum Force 0.039633 0.000450 NO RMS Force 0.011331 0.000300 NO Maximum Displacement 0.495449 0.001800 NO RMS Displacement 0.086810 0.001200 NO Predicted change in Energy=-2.714466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093431 -0.023124 -0.171030 2 1 0 0.360708 -0.202155 0.871385 3 1 0 1.025624 0.197391 -0.685587 4 6 0 -0.745909 1.273116 -0.299637 5 1 0 -0.136728 2.060522 0.141830 6 1 0 -0.841414 1.515562 -1.357120 7 6 0 -0.442959 -1.290441 -0.832735 8 1 0 0.218681 -2.137127 -0.749421 9 6 0 -1.676815 -1.391648 -1.314923 10 1 0 -2.331815 -0.553715 -1.027761 11 1 0 -2.017052 -2.175599 -1.963996 12 6 0 -2.875393 0.476880 0.894461 13 1 0 -2.549897 -0.507322 1.143754 14 1 0 -3.870898 0.721526 1.221483 15 6 0 -2.136675 1.387552 0.294328 16 1 0 -2.583168 2.350779 0.115655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090926 0.000000 3 H 1.087373 1.739515 0.000000 4 C 1.549603 2.184564 2.108191 0.000000 5 H 2.119537 2.428868 2.346687 1.089038 0.000000 6 H 2.155991 3.059719 2.382091 1.089115 1.743679 7 C 1.526977 2.175838 2.095718 2.635867 3.503214 8 H 2.195275 2.528103 2.470872 3.572464 4.305915 9 C 2.512990 3.216572 3.197544 2.999726 4.051108 10 H 2.626277 3.313613 3.457404 2.526375 3.608405 11 H 3.507423 4.193759 4.064885 4.034790 5.090663 12 C 3.193617 3.306656 4.218127 2.567988 3.251871 13 H 2.991703 2.939206 4.077678 2.916798 3.663476 14 H 4.267259 4.345370 5.280867 3.519036 4.111275 15 C 2.679540 3.016137 3.518075 1.516615 2.115640 16 H 3.589120 3.969257 4.278136 2.170102 2.463737 6 7 8 9 10 6 H 0.000000 7 C 2.882256 0.000000 8 H 3.851653 1.077769 0.000000 9 C 3.025152 1.328590 2.113868 0.000000 10 H 2.571318 2.036806 3.014913 1.101644 0.000000 11 H 3.921109 2.130969 2.544637 1.073144 1.898979 12 C 3.207109 3.467473 4.371347 3.131990 2.247785 13 H 3.642162 2.993154 3.728995 2.754886 2.182932 14 H 4.056780 4.474214 5.364794 3.963945 3.009006 15 C 2.102705 3.363122 4.365831 3.244243 2.356802 16 H 2.429066 4.328790 5.360971 4.107771 3.131559 11 12 13 14 15 11 H 0.000000 12 C 3.992890 0.000000 13 H 3.567238 1.066184 0.000000 14 H 4.688001 1.076023 1.805866 0.000000 15 C 4.220235 1.317265 2.117268 2.076231 0.000000 16 H 5.013335 2.050227 3.037571 2.352779 1.076608 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 0.801734 1.060012 0.410772 2 1 0 0.612219 1.223420 1.472611 3 1 0 1.380684 1.916844 0.074563 4 6 0 -0.520900 1.135960 -0.393056 5 1 0 -0.945506 2.112576 -0.165161 6 1 0 -0.276300 1.147823 -1.454282 7 6 0 1.705283 -0.150506 0.187383 8 1 0 2.631264 -0.108512 0.737276 9 6 0 1.319371 -1.231283 -0.482052 10 1 0 0.238867 -1.254396 -0.695584 11 1 0 1.980076 -1.998983 -0.836653 12 6 0 -1.643525 -0.992084 0.504554 13 1 0 -0.876346 -1.294081 1.180560 14 1 0 -2.504840 -1.636536 0.479216 15 6 0 -1.623204 0.109113 -0.218038 16 1 0 -2.472672 0.304576 -0.849926 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0707222 2.8473736 2.1158646 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 224.0579111498 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) = -231.668299900 A.U. after 12 cycles Convg = 0.5377D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002162498 -0.004148590 0.003019635 2 1 -0.003554648 -0.000713723 -0.002152544 3 1 0.002249621 -0.000424246 0.002003895 4 6 0.001665783 0.000533078 0.000003507 5 1 -0.002079349 0.001553477 -0.001590092 6 1 0.001400376 -0.000992927 0.000547065 7 6 -0.016141350 -0.002872104 0.014634175 8 1 0.004004185 0.002600708 -0.015574980 9 6 0.010108897 0.027558350 0.006663849 10 1 0.005101221 -0.021550534 -0.027665863 11 1 -0.003097956 -0.005057776 0.010714693 12 6 -0.002489940 0.009744063 0.013350058 13 1 0.004531769 -0.003382363 -0.002438753 14 1 0.000693544 0.000237977 -0.000432158 15 6 -0.001141517 -0.004526589 -0.001916343 16 1 0.000911862 0.001441199 0.000833856 ------------------------------------------------------------------- Cartesian Forces: Max 0.027665863 RMS 0.008515817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018977444 RMS 0.005737244 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 9.90D-01 RLast= 6.02D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00235 0.00239 0.01039 0.01312 0.02230 Eigenvalues --- 0.02448 0.02689 0.02776 0.03306 0.03846 Eigenvalues --- 0.04211 0.05188 0.05329 0.07641 0.10165 Eigenvalues --- 0.10667 0.13626 0.13827 0.15890 0.15944 Eigenvalues --- 0.15996 0.16031 0.16144 0.19242 0.21584 Eigenvalues --- 0.22148 0.26411 0.28486 0.28615 0.31620 Eigenvalues --- 0.36595 0.37166 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37672 0.40316 Eigenvalues --- 0.54268 0.619451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.53060891D-02. Quartic linear search produced a step of 0.77430. Iteration 1 RMS(Cart)= 0.09972153 RMS(Int)= 0.03850017 Iteration 2 RMS(Cart)= 0.03324255 RMS(Int)= 0.00409371 Iteration 3 RMS(Cart)= 0.00268181 RMS(Int)= 0.00298982 Iteration 4 RMS(Cart)= 0.00002210 RMS(Int)= 0.00298975 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00298975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06155 -0.00281 -0.01137 -0.00118 -0.01255 2.04901 R2 2.05484 0.00089 -0.00251 0.00768 0.00517 2.06001 R3 2.92833 -0.00406 -0.00704 -0.00668 -0.01531 2.91302 R4 2.88557 -0.00369 -0.02885 0.00765 -0.02411 2.86145 R5 2.05798 -0.00068 -0.00559 0.00348 -0.00210 2.05588 R6 2.05813 -0.00088 -0.00636 0.00288 -0.00348 2.05465 R7 2.86599 -0.00545 -0.00838 -0.01315 -0.02367 2.84231 R8 2.03669 -0.00079 0.00236 -0.00505 -0.00269 2.03400 R9 2.51067 -0.00904 -0.01429 -0.02175 -0.03712 2.47355 R10 2.08180 -0.01805 -0.03432 -0.03818 -0.07038 2.01142 R11 2.02795 -0.00180 -0.01714 0.00822 -0.00892 2.01902 R12 4.24770 0.01201 0.17595 0.18539 0.36543 4.61313 R13 2.01480 0.00394 0.00804 0.00471 0.01275 2.02754 R14 2.03339 -0.00072 -0.00264 -0.00013 -0.00278 2.03061 R15 2.48927 -0.00382 0.03316 -0.04399 -0.01136 2.47791 R16 2.03449 0.00077 0.00476 -0.00040 0.00437 2.03886 A1 1.84982 -0.00033 -0.01527 0.00112 -0.01507 1.83475 A2 1.92760 0.00025 0.01351 -0.01410 0.00351 1.93111 A3 1.94328 -0.00017 0.01377 -0.03370 -0.01909 1.92420 A4 1.82910 0.00177 0.01301 -0.00500 0.00826 1.83736 A5 1.83837 0.00085 -0.01108 0.02362 0.01679 1.85516 A6 2.05785 -0.00203 -0.01630 0.03014 0.00558 2.06343 A7 1.84230 0.00682 0.02565 0.00694 0.03279 1.87510 A8 1.89051 0.00256 -0.00498 0.01227 0.00990 1.90041 A9 2.12624 -0.01504 -0.01600 -0.03046 -0.05105 2.07519 A10 1.85636 -0.00232 -0.02087 0.00073 -0.02068 1.83568 A11 1.87511 0.00210 -0.00723 -0.00514 -0.00840 1.86671 A12 1.85777 0.00683 0.02042 0.01826 0.03838 1.89616 A13 1.98543 -0.00251 -0.01234 -0.00262 -0.01474 1.97069 A14 2.14924 0.00990 0.00291 0.08099 0.07227 2.22152 A15 2.13926 -0.00679 0.01211 -0.06068 -0.04831 2.09095 A16 1.98191 0.01898 0.08209 0.06271 0.13423 2.11614 A17 2.17682 -0.00889 -0.04381 -0.01798 -0.06724 2.10957 A18 2.12328 -0.00989 -0.03919 -0.03283 -0.07754 2.04574 A19 2.00563 0.00326 -0.00581 0.02792 0.02165 2.02729 A20 2.18156 -0.00553 -0.00030 -0.03560 -0.03636 2.14520 A21 2.09452 0.00234 0.00568 0.01095 0.01617 2.11070 A22 2.26598 -0.01037 0.00262 -0.02793 -0.02944 2.23654 A23 1.96364 0.00445 -0.02248 0.02202 0.00116 1.96480 A24 2.05055 0.00599 0.01893 0.01008 0.03058 2.08113 D1 0.98454 0.00037 0.00049 0.03990 0.03991 1.02445 D2 2.96705 0.00216 -0.01310 0.04959 0.03693 3.00398 D3 -1.15531 0.00216 -0.00167 0.06281 0.05919 -1.09612 D4 -1.00050 -0.00029 0.00548 0.04760 0.05147 -0.94903 D5 0.98201 0.00150 -0.00811 0.05729 0.04849 1.03050 D6 -3.14035 0.00150 0.00332 0.07052 0.07074 -3.06960 D7 -3.03736 -0.00150 0.01913 0.00445 0.02070 -3.01666 D8 -1.05484 0.00029 0.00555 0.01414 0.01772 -1.03713 D9 1.10598 0.00030 0.01697 0.02737 0.03997 1.14595 D10 -0.94433 -0.00301 -0.01338 -0.16836 -0.18443 -1.12876 D11 2.05472 0.00091 0.00653 -0.03868 -0.03441 2.02031 D12 1.05300 -0.00301 -0.03072 -0.17010 -0.20213 0.85087 D13 -2.23113 0.00091 -0.01081 -0.04042 -0.05211 -2.28325 D14 3.08486 -0.00132 -0.03188 -0.14210 -0.17575 2.90911 D15 -0.19927 0.00260 -0.01197 -0.01242 -0.02573 -0.22500 D16 -0.08538 0.00125 -0.00923 -0.01763 -0.02765 -0.11303 D17 -3.14019 -0.00024 0.00513 -0.07856 -0.07283 3.07017 D18 -2.20978 0.00110 -0.02644 0.00034 -0.02804 -2.23782 D19 1.01860 -0.00039 -0.01207 -0.06059 -0.07322 0.94538 D20 2.09050 -0.00043 -0.00905 -0.00675 -0.01839 2.07210 D21 -0.96431 -0.00192 0.00532 -0.06768 -0.06357 -1.02788 D22 -0.18909 0.00394 0.21033 -0.13027 0.08007 -0.10902 D23 2.90081 0.00793 0.17028 0.12876 0.30035 -3.08203 D24 2.79761 0.00871 0.22958 0.01670 0.24291 3.04052 D25 -0.39568 0.01270 0.18954 0.27573 0.46319 0.06751 D26 0.10888 -0.00217 0.02852 -0.11324 -0.08415 0.02473 D27 -3.12310 -0.00073 0.01220 -0.04942 -0.03779 3.12230 D28 -3.09389 -0.00074 0.01828 -0.04390 -0.02504 -3.11893 D29 -0.04269 0.00070 0.00196 0.01993 0.02131 -0.02137 Item Value Threshold Converged? Maximum Force 0.018977 0.000450 NO RMS Force 0.005737 0.000300 NO Maximum Displacement 0.415312 0.001800 NO RMS Displacement 0.115325 0.001200 NO Predicted change in Energy=-1.599518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043159 -0.008796 -0.143386 2 1 0 0.246032 -0.212537 0.902086 3 1 0 1.019158 0.179032 -0.591139 4 6 0 -0.735762 1.312365 -0.298439 5 1 0 -0.130066 2.101493 0.142004 6 1 0 -0.801564 1.560185 -1.355046 7 6 0 -0.504356 -1.246810 -0.821913 8 1 0 0.205533 -2.055195 -0.854945 9 6 0 -1.693285 -1.403224 -1.346630 10 1 0 -2.443360 -0.654550 -1.247535 11 1 0 -1.992994 -2.344116 -1.754576 12 6 0 -2.818239 0.481084 0.880627 13 1 0 -2.463478 -0.524108 1.002748 14 1 0 -3.802880 0.685180 1.259430 15 6 0 -2.107924 1.422619 0.307612 16 1 0 -2.530252 2.409573 0.199788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084287 0.000000 3 H 1.090109 1.726491 0.000000 4 C 1.541501 2.174972 2.109470 0.000000 5 H 2.136533 2.464530 2.356708 1.087925 0.000000 6 H 2.154851 3.055265 2.409599 1.087274 1.727740 7 C 1.514216 2.145921 2.099375 2.622394 3.504335 8 H 2.172655 2.546407 2.392352 3.540649 4.287725 9 C 2.531297 3.199283 3.229806 3.064307 4.116154 10 H 2.796233 3.471177 3.621428 2.772260 3.857190 11 H 3.492216 4.076116 4.097917 4.131685 5.179861 12 C 3.078341 3.141866 4.121037 2.533364 3.224525 13 H 2.803996 2.729221 3.894051 2.837379 3.616554 14 H 4.152289 4.162604 5.189686 3.496788 4.091960 15 C 2.622882 2.927156 3.483232 1.504088 2.097669 16 H 3.548059 3.882839 4.266051 2.161548 2.420567 6 7 8 9 10 6 H 0.000000 7 C 2.872592 0.000000 8 H 3.786202 1.076346 0.000000 9 C 3.094678 1.308948 2.066962 0.000000 10 H 2.759004 2.071633 3.022014 1.064399 0.000000 11 H 4.101548 2.071227 2.392976 1.068421 1.820592 12 C 3.198386 3.352360 4.311394 3.126789 2.441162 13 H 3.558852 2.773057 3.594283 2.624047 2.254151 14 H 4.075416 4.352566 5.295999 3.950110 3.150879 15 C 2.118946 3.312569 4.335760 3.300581 2.616416 16 H 2.475345 4.303170 5.341455 4.198731 3.389859 11 12 13 14 15 11 H 0.000000 12 C 3.950580 0.000000 13 H 3.337158 1.072930 0.000000 14 H 4.640749 1.074553 1.822707 0.000000 15 C 4.295826 1.311252 2.097470 2.079098 0.000000 16 H 5.167761 2.065321 3.042317 2.390806 1.078919 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 0.668994 1.087251 0.426718 2 1 0 0.446985 1.166709 1.485055 3 1 0 1.187968 2.012194 0.174760 4 6 0 -0.629189 1.110736 -0.404183 5 1 0 -1.141286 2.044635 -0.182443 6 1 0 -0.371074 1.171052 -1.458652 7 6 0 1.656271 -0.034273 0.181120 8 1 0 2.618106 0.148748 0.628216 9 6 0 1.452270 -1.136317 -0.495067 10 1 0 0.486973 -1.383972 -0.868983 11 1 0 2.208742 -1.888085 -0.559245 12 6 0 -1.511099 -1.084805 0.501228 13 1 0 -0.637196 -1.305490 1.083267 14 1 0 -2.300156 -1.813368 0.536567 15 6 0 -1.632030 0.005473 -0.217141 16 1 0 -2.530354 0.159189 -0.794592 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0882188 2.9024545 2.1474722 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 225.2776478477 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) = -231.681286540 A.U. after 13 cycles Convg = 0.2615D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006279886 0.003880988 -0.005905029 2 1 -0.004033303 -0.001102612 0.002562043 3 1 0.000345835 -0.001285216 0.001514484 4 6 0.003044468 0.000412681 -0.000238115 5 1 0.001151104 -0.000391854 0.000308407 6 1 -0.001445321 -0.002107603 -0.000925022 7 6 0.009939945 0.003181387 0.004139466 8 1 -0.000649802 -0.001450981 -0.000978210 9 6 -0.005998657 -0.006101424 0.005441101 10 1 -0.002064088 0.002690746 -0.008222229 11 1 -0.000358944 -0.002064397 -0.006287395 12 6 -0.003812524 -0.002308061 0.010207191 13 1 0.000001596 0.002368371 0.000699376 14 1 0.000463636 0.000117663 0.000500989 15 6 -0.001808357 0.005338578 -0.004848935 16 1 -0.001055474 -0.001178268 0.002031877 ------------------------------------------------------------------- Cartesian Forces: Max 0.010207191 RMS 0.003774546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010151642 RMS 0.002579482 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 8.12D-01 RLast= 8.45D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00237 0.00247 0.01105 0.01313 0.02198 Eigenvalues --- 0.02612 0.02689 0.02959 0.03488 0.03665 Eigenvalues --- 0.04441 0.05217 0.05248 0.07623 0.10239 Eigenvalues --- 0.10292 0.13377 0.13648 0.15770 0.15982 Eigenvalues --- 0.16003 0.16079 0.16148 0.19005 0.21730 Eigenvalues --- 0.22107 0.26027 0.28468 0.28551 0.32389 Eigenvalues --- 0.37006 0.37176 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37294 0.37997 0.41050 Eigenvalues --- 0.55465 0.626901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.08011876D-03. Quartic linear search produced a step of -0.02045. Iteration 1 RMS(Cart)= 0.08828703 RMS(Int)= 0.00354431 Iteration 2 RMS(Cart)= 0.00456948 RMS(Int)= 0.00058625 Iteration 3 RMS(Cart)= 0.00000848 RMS(Int)= 0.00058620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04901 0.00192 0.00026 0.00323 0.00348 2.05249 R2 2.06001 -0.00053 -0.00011 -0.00019 -0.00030 2.05971 R3 2.91302 0.00028 0.00031 -0.00272 -0.00253 2.91048 R4 2.86145 0.00058 0.00049 -0.00400 -0.00379 2.85767 R5 2.05588 0.00048 0.00004 0.00121 0.00125 2.05713 R6 2.05465 0.00051 0.00007 0.00103 0.00110 2.05575 R7 2.84231 0.00591 0.00048 0.01352 0.01381 2.85612 R8 2.03400 0.00069 0.00005 0.00105 0.00110 2.03510 R9 2.47355 0.01015 0.00076 0.01075 0.01140 2.48495 R10 2.01142 0.00606 0.00144 0.00595 0.00757 2.01900 R11 2.01902 0.00432 0.00018 0.01042 0.01060 2.02962 R12 4.61313 0.00673 -0.00747 0.18772 0.18064 4.79377 R13 2.02754 -0.00214 -0.00026 -0.00401 -0.00427 2.02328 R14 2.03061 -0.00023 0.00006 -0.00090 -0.00084 2.02977 R15 2.47791 0.00579 0.00023 0.00527 0.00542 2.48332 R16 2.03886 -0.00087 -0.00009 -0.00175 -0.00183 2.03703 A1 1.83475 0.00030 0.00031 0.01503 0.01535 1.85010 A2 1.93111 -0.00094 -0.00007 -0.01142 -0.01198 1.91914 A3 1.92420 0.00174 0.00039 -0.01231 -0.01278 1.91142 A4 1.83736 0.00335 -0.00017 0.03019 0.03033 1.86769 A5 1.85516 -0.00066 -0.00034 0.01674 0.01718 1.87234 A6 2.06343 -0.00329 -0.00011 -0.02876 -0.03005 2.03338 A7 1.87510 0.00050 -0.00067 0.00847 0.00791 1.88300 A8 1.90041 -0.00141 -0.00020 -0.01052 -0.01063 1.88978 A9 2.07519 -0.00083 0.00104 -0.01750 -0.01692 2.05827 A10 1.83568 0.00086 0.00042 0.01138 0.01176 1.84744 A11 1.86671 -0.00052 0.00017 0.00787 0.00839 1.87510 A12 1.89616 0.00161 -0.00078 0.00429 0.00317 1.89933 A13 1.97069 0.00248 0.00030 0.01662 0.01716 1.98786 A14 2.22152 -0.00145 -0.00148 -0.00631 -0.00867 2.21284 A15 2.09095 -0.00104 0.00099 -0.01056 -0.00931 2.08165 A16 2.11614 -0.00047 -0.00274 0.00802 0.00259 2.11873 A17 2.10957 0.00178 0.00137 0.01209 0.01128 2.12085 A18 2.04574 -0.00028 0.00159 -0.00206 -0.00266 2.04308 A19 2.02729 0.00019 -0.00044 0.00438 0.00373 2.03101 A20 2.14520 -0.00038 0.00074 -0.00733 -0.00679 2.13841 A21 2.11070 0.00019 -0.00033 0.00289 0.00235 2.11305 A22 2.23654 -0.00067 0.00060 -0.01067 -0.01085 2.22568 A23 1.96480 0.00255 -0.00002 0.01676 0.01641 1.98121 A24 2.08113 -0.00182 -0.00063 -0.00402 -0.00496 2.07616 D1 1.02445 0.00222 -0.00082 0.11863 0.11764 1.14209 D2 3.00398 0.00279 -0.00076 0.13104 0.13009 3.13407 D3 -1.09612 0.00308 -0.00121 0.11331 0.11180 -0.98432 D4 -0.94903 0.00055 -0.00105 0.09050 0.08927 -0.85976 D5 1.03050 0.00111 -0.00099 0.10292 0.10172 1.13222 D6 -3.06960 0.00141 -0.00145 0.08519 0.08343 -2.98617 D7 -3.01666 0.00084 -0.00042 0.06339 0.06295 -2.95371 D8 -1.03713 0.00140 -0.00036 0.07581 0.07539 -0.96174 D9 1.14595 0.00170 -0.00082 0.05808 0.05710 1.20306 D10 -1.12876 -0.00126 0.00377 -0.14013 -0.13643 -1.26519 D11 2.02031 -0.00010 0.00070 -0.09985 -0.09915 1.92116 D12 0.85087 -0.00043 0.00413 -0.11962 -0.11561 0.73526 D13 -2.28325 0.00073 0.00107 -0.07933 -0.07833 -2.36157 D14 2.90911 0.00137 0.00359 -0.08556 -0.08238 2.82672 D15 -0.22500 0.00252 0.00053 -0.04528 -0.04510 -0.27011 D16 -0.11303 0.00227 0.00057 0.08920 0.08975 -0.02328 D17 3.07017 0.00047 0.00149 0.02918 0.03053 3.10070 D18 -2.23782 0.00262 0.00057 0.08351 0.08409 -2.15373 D19 0.94538 0.00082 0.00150 0.02349 0.02487 0.97025 D20 2.07210 0.00111 0.00038 0.06440 0.06464 2.13674 D21 -1.02788 -0.00069 0.00130 0.00438 0.00542 -1.02246 D22 -0.10902 0.00243 -0.00164 0.05428 0.05263 -0.05638 D23 -3.08203 -0.00489 -0.00614 -0.07418 -0.08017 3.12098 D24 3.04052 0.00365 -0.00497 0.09693 0.09161 3.13213 D25 0.06751 -0.00368 -0.00947 -0.03152 -0.04120 0.02630 D26 0.02473 0.00003 0.00172 -0.01064 -0.00867 0.01606 D27 3.12230 0.00202 0.00077 0.05329 0.05382 -3.10707 D28 -3.11893 -0.00157 0.00051 -0.04957 -0.04881 3.11544 D29 -0.02137 0.00043 -0.00044 0.01436 0.01368 -0.00769 Item Value Threshold Converged? Maximum Force 0.010152 0.000450 NO RMS Force 0.002579 0.000300 NO Maximum Displacement 0.314813 0.001800 NO RMS Displacement 0.088608 0.001200 NO Predicted change in Energy=-3.097647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030272 -0.019779 -0.112670 2 1 0 0.117256 -0.228426 0.949675 3 1 0 1.046280 0.146982 -0.470322 4 6 0 -0.744726 1.293530 -0.328761 5 1 0 -0.145945 2.106089 0.078953 6 1 0 -0.808973 1.479655 -1.398648 7 6 0 -0.501856 -1.242538 -0.825752 8 1 0 0.211010 -2.045816 -0.905408 9 6 0 -1.689631 -1.380430 -1.372878 10 1 0 -2.425672 -0.608802 -1.307102 11 1 0 -1.973940 -2.285172 -1.877012 12 6 0 -2.782287 0.491876 0.950429 13 1 0 -2.366587 -0.470211 1.169340 14 1 0 -3.758437 0.692212 1.351305 15 6 0 -2.128028 1.405913 0.269703 16 1 0 -2.589017 2.367111 0.109832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086129 0.000000 3 H 1.089952 1.737932 0.000000 4 C 1.540162 2.166509 2.131270 0.000000 5 H 2.141748 2.505472 2.358220 1.088587 0.000000 6 H 2.146247 3.047961 2.465719 1.087855 1.736470 7 C 1.512212 2.136320 2.110407 2.595694 3.486899 8 H 2.183100 2.598659 2.386490 3.520963 4.281903 9 C 2.529341 3.160097 3.260797 3.022099 4.080023 10 H 2.793792 3.421142 3.650459 2.720587 3.806433 11 H 3.501682 4.073508 4.125030 4.088417 5.143008 12 C 3.049993 2.987672 4.098220 2.535869 3.211768 13 H 2.755245 2.505232 3.836284 2.825867 3.571766 14 H 4.123647 4.003732 5.167291 3.502379 4.082649 15 C 2.614779 2.859148 3.494106 1.511395 2.110754 16 H 3.550694 3.842663 4.298946 2.178612 2.457170 6 7 8 9 10 6 H 0.000000 7 C 2.798726 0.000000 8 H 3.703053 1.076930 0.000000 9 C 2.992709 1.314980 2.067294 0.000000 10 H 2.642678 2.081919 3.029597 1.068406 0.000000 11 H 3.969875 2.087885 2.403188 1.074030 1.827315 12 C 3.223017 3.370961 4.340949 3.177607 2.536752 13 H 3.580880 2.837975 3.664849 2.783818 2.481020 14 H 4.108727 4.368999 5.324101 3.999622 3.245924 15 C 2.128083 3.295262 4.332022 3.264042 2.575651 16 H 2.496327 4.273304 5.323983 4.129333 3.300067 11 12 13 14 15 11 H 0.000000 12 C 4.044731 0.000000 13 H 3.567705 1.070672 0.000000 14 H 4.740387 1.074106 1.822521 0.000000 15 C 4.272732 1.314119 2.094302 2.082658 0.000000 16 H 5.096039 2.064089 3.036845 2.390415 1.077948 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 0.664082 1.063843 0.461937 2 1 0 0.365506 1.050397 1.506135 3 1 0 1.193179 2.005016 0.312791 4 6 0 -0.583086 1.100062 -0.441035 5 1 0 -1.091043 2.047873 -0.271756 6 1 0 -0.253356 1.120637 -1.477511 7 6 0 1.651497 -0.052171 0.204429 8 1 0 2.627438 0.123258 0.624597 9 6 0 1.440643 -1.143677 -0.497943 10 1 0 0.483625 -1.355855 -0.922900 11 1 0 2.212676 -1.876230 -0.642419 12 6 0 -1.558665 -1.023029 0.544544 13 1 0 -0.746075 -1.176990 1.224496 14 1 0 -2.361918 -1.734518 0.592199 15 6 0 -1.607960 0.001400 -0.277054 16 1 0 -2.469101 0.117845 -0.914900 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1165354 2.8655497 2.1840918 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 225.3244095909 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) = -231.684480370 A.U. after 11 cycles Convg = 0.6058D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001844281 0.001366413 0.000670130 2 1 -0.000901931 -0.000009680 0.001209997 3 1 -0.001595065 -0.000475398 0.001219907 4 6 0.001296012 0.000890544 -0.002505096 5 1 -0.000301097 -0.000333472 0.000123931 6 1 -0.001074830 -0.000371763 0.000191210 7 6 0.003122350 -0.000567277 -0.003761956 8 1 -0.001042390 -0.001250886 0.001528330 9 6 -0.000097545 -0.002161424 -0.001409358 10 1 -0.001156100 -0.000964664 -0.003426688 11 1 0.000698021 0.000266716 -0.000308456 12 6 0.000247436 0.002931149 0.008538982 13 1 -0.000733559 -0.001229181 -0.001424620 14 1 -0.000095877 -0.000346293 -0.000504160 15 6 0.000416063 0.003157572 0.000456642 16 1 -0.000625769 -0.000902356 -0.000598795 ------------------------------------------------------------------- Cartesian Forces: Max 0.008538982 RMS 0.001887651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005663451 RMS 0.001122490 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.03D+00 RLast= 4.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00234 0.00270 0.01144 0.01278 0.01911 Eigenvalues --- 0.02446 0.02704 0.03019 0.03572 0.03908 Eigenvalues --- 0.04383 0.05197 0.05399 0.08162 0.09978 Eigenvalues --- 0.10174 0.12948 0.13355 0.15748 0.15978 Eigenvalues --- 0.15998 0.16060 0.16212 0.19019 0.22023 Eigenvalues --- 0.22227 0.26029 0.28474 0.28862 0.32145 Eigenvalues --- 0.36906 0.37119 0.37212 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37277 0.38210 0.41612 Eigenvalues --- 0.54862 0.624731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.52913278D-03. Quartic linear search produced a step of 0.37160. Iteration 1 RMS(Cart)= 0.07719204 RMS(Int)= 0.00544749 Iteration 2 RMS(Cart)= 0.00982593 RMS(Int)= 0.00044228 Iteration 3 RMS(Cart)= 0.00004867 RMS(Int)= 0.00044174 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00044174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05249 0.00111 0.00129 0.00359 0.00489 2.05737 R2 2.05971 -0.00196 -0.00011 -0.00644 -0.00655 2.05316 R3 2.91048 0.00129 -0.00094 0.00071 -0.00036 2.91012 R4 2.85767 0.00264 -0.00141 0.00356 0.00176 2.85943 R5 2.05713 -0.00037 0.00046 -0.00117 -0.00070 2.05643 R6 2.05575 -0.00019 0.00041 -0.00054 -0.00013 2.05562 R7 2.85612 0.00065 0.00513 -0.00289 0.00197 2.85809 R8 2.03510 0.00013 0.00041 0.00113 0.00154 2.03664 R9 2.48495 0.00131 0.00424 0.00244 0.00650 2.49146 R10 2.01900 0.00252 0.00281 0.00683 0.00986 2.02886 R11 2.02962 -0.00026 0.00394 -0.00191 0.00203 2.03165 R12 4.79377 0.00566 0.06713 0.17453 0.24216 5.03593 R13 2.02328 0.00053 -0.00159 0.00394 0.00236 2.02563 R14 2.02977 -0.00017 -0.00031 -0.00085 -0.00116 2.02860 R15 2.48332 0.00147 0.00201 0.00724 0.00911 2.49244 R16 2.03703 -0.00045 -0.00068 -0.00079 -0.00147 2.03555 A1 1.85010 0.00025 0.00571 -0.00083 0.00482 1.85492 A2 1.91914 -0.00106 -0.00445 -0.00256 -0.00703 1.91211 A3 1.91142 0.00037 -0.00475 0.00834 0.00303 1.91445 A4 1.86769 0.00013 0.01127 0.00740 0.01889 1.88659 A5 1.87234 -0.00102 0.00638 -0.00297 0.00420 1.87654 A6 2.03338 0.00125 -0.01117 -0.00882 -0.02110 2.01228 A7 1.88300 0.00030 0.00294 0.00367 0.00638 1.88938 A8 1.88978 0.00062 -0.00395 0.01414 0.01042 1.90020 A9 2.05827 -0.00094 -0.00629 -0.02489 -0.03167 2.02660 A10 1.84744 0.00020 0.00437 0.00483 0.00906 1.85649 A11 1.87510 -0.00050 0.00312 -0.00633 -0.00293 1.87217 A12 1.89933 0.00041 0.00118 0.01112 0.01213 1.91146 A13 1.98786 0.00074 0.00638 0.00594 0.01216 2.00001 A14 2.21284 -0.00023 -0.00322 -0.00399 -0.00894 2.20390 A15 2.08165 -0.00048 -0.00346 0.00105 -0.00257 2.07908 A16 2.11873 -0.00029 0.00096 0.00728 0.00682 2.12555 A17 2.12085 -0.00033 0.00419 -0.00640 -0.00295 2.11790 A18 2.04308 0.00060 -0.00099 -0.00169 -0.00343 2.03965 A19 2.03101 -0.00022 0.00138 -0.00168 -0.00115 2.02986 A20 2.13841 0.00025 -0.00252 0.00123 -0.00215 2.13626 A21 2.11305 0.00004 0.00087 0.00354 0.00356 2.11661 A22 2.22568 -0.00136 -0.00403 -0.01364 -0.01827 2.20742 A23 1.98121 0.00117 0.00610 0.00573 0.01182 1.99303 A24 2.07616 0.00020 -0.00184 0.00843 0.00657 2.08273 D1 1.14209 -0.00010 0.04371 0.09958 0.14314 1.28523 D2 3.13407 0.00059 0.04834 0.11416 0.16243 -2.98669 D3 -0.98432 0.00098 0.04154 0.12266 0.16382 -0.82050 D4 -0.85976 0.00006 0.03317 0.09785 0.13079 -0.72896 D5 1.13222 0.00076 0.03780 0.11243 0.15009 1.28231 D6 -2.98617 0.00114 0.03100 0.12093 0.15148 -2.83469 D7 -2.95371 0.00047 0.02339 0.10176 0.12498 -2.82874 D8 -0.96174 0.00117 0.02802 0.11634 0.14427 -0.81746 D9 1.20306 0.00155 0.02122 0.12484 0.14566 1.34872 D10 -1.26519 0.00038 -0.05070 -0.00065 -0.05143 -1.31662 D11 1.92116 -0.00042 -0.03684 -0.08066 -0.11783 1.80333 D12 0.73526 0.00032 -0.04296 0.00100 -0.04195 0.69330 D13 -2.36157 -0.00048 -0.02911 -0.07900 -0.10835 -2.46993 D14 2.82672 0.00053 -0.03061 0.00262 -0.02816 2.79857 D15 -0.27011 -0.00027 -0.01676 -0.07738 -0.09456 -0.36466 D16 -0.02328 -0.00041 0.03335 -0.05193 -0.01863 -0.04190 D17 3.10070 -0.00020 0.01134 -0.01612 -0.00474 3.09597 D18 -2.15373 0.00026 0.03125 -0.03412 -0.00311 -2.15684 D19 0.97025 0.00047 0.00924 0.00169 0.01078 0.98103 D20 2.13674 0.00007 0.02402 -0.04203 -0.01829 2.11846 D21 -1.02246 0.00028 0.00201 -0.00622 -0.00440 -1.02686 D22 -0.05638 -0.00082 0.01956 0.02206 0.04134 -0.01504 D23 3.12098 -0.00009 -0.02979 0.04974 0.01993 3.14091 D24 3.13213 -0.00168 0.03404 -0.06189 -0.02810 3.10403 D25 0.02630 -0.00095 -0.01531 -0.03421 -0.04951 -0.02320 D26 0.01606 -0.00154 -0.00322 -0.04887 -0.05194 -0.03588 D27 -3.10707 -0.00177 0.02000 -0.08636 -0.06650 3.10961 D28 3.11544 0.00062 -0.01814 0.04168 0.02368 3.13912 D29 -0.00769 0.00040 0.00508 0.00419 0.00912 0.00143 Item Value Threshold Converged? Maximum Force 0.005663 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.294282 0.001800 NO RMS Displacement 0.078103 0.001200 NO Predicted change in Energy=-1.700036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005707 -0.027709 -0.081715 2 1 0 -0.038471 -0.242563 0.985086 3 1 0 1.040987 0.125514 -0.329524 4 6 0 -0.761601 1.283315 -0.366940 5 1 0 -0.149606 2.112552 -0.017600 6 1 0 -0.858949 1.406323 -1.443356 7 6 0 -0.486150 -1.233402 -0.859590 8 1 0 0.224323 -2.041701 -0.918010 9 6 0 -1.667312 -1.374998 -1.427958 10 1 0 -2.419430 -0.611274 -1.366998 11 1 0 -1.926087 -2.269934 -1.964590 12 6 0 -2.730976 0.520562 1.025399 13 1 0 -2.310036 -0.446680 1.215836 14 1 0 -3.698974 0.709872 1.449102 15 6 0 -2.120272 1.423271 0.282591 16 1 0 -2.602017 2.369046 0.098952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088715 0.000000 3 H 1.086488 1.740377 0.000000 4 C 1.539971 2.163144 2.142715 0.000000 5 H 2.146051 2.562089 2.337334 1.088215 0.000000 6 H 2.153726 3.047842 2.547715 1.087787 1.742042 7 C 1.513146 2.141263 2.111817 2.579233 3.466644 8 H 2.192822 2.632059 2.389577 3.511617 4.267128 9 C 2.527547 3.123830 3.285267 3.002116 4.056544 10 H 2.796169 3.367078 3.686963 2.708871 3.793707 11 H 3.501521 4.046469 4.149113 4.066214 5.113985 12 C 2.992222 2.798851 4.027355 2.529593 3.207141 13 H 2.677519 2.292361 3.734287 2.809931 3.569102 14 H 4.065421 3.810738 5.096295 3.500715 4.088611 15 C 2.590260 2.757244 3.471660 1.512437 2.109206 16 H 3.538065 3.765303 4.299827 2.187007 2.468541 6 7 8 9 10 6 H 0.000000 7 C 2.729086 0.000000 8 H 3.652169 1.077744 0.000000 9 C 2.896452 1.318422 2.069498 0.000000 10 H 2.551789 2.093342 3.039267 1.073626 0.000000 11 H 3.863332 2.090178 2.402432 1.075104 1.830753 12 C 3.222392 3.415965 4.367587 3.277726 2.664898 13 H 3.551137 2.872783 3.677005 2.874807 2.590384 14 H 4.113040 4.407790 5.344776 4.092897 3.363492 15 C 2.137783 3.321573 4.352539 3.310809 2.636288 16 H 2.518697 4.286412 5.336394 4.150059 3.326357 11 12 13 14 15 11 H 0.000000 12 C 4.168303 0.000000 13 H 3.686025 1.071920 0.000000 14 H 4.865765 1.073491 1.822408 0.000000 15 C 4.327504 1.318941 2.098492 2.088537 0.000000 16 H 5.122033 2.071673 3.043188 2.403972 1.077169 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 0.610423 1.032473 0.502942 2 1 0 0.232230 0.908038 1.516246 3 1 0 1.099191 2.002474 0.477257 4 6 0 -0.568750 1.064727 -0.487019 5 1 0 -1.073056 2.023655 -0.385312 6 1 0 -0.177579 1.030141 -1.501449 7 6 0 1.663964 -0.016048 0.219631 8 1 0 2.618002 0.169451 0.685393 9 6 0 1.504422 -1.106533 -0.503988 10 1 0 0.563035 -1.350744 -0.958767 11 1 0 2.311426 -1.800670 -0.654873 12 6 0 -1.590240 -0.993842 0.570190 13 1 0 -0.773318 -1.134699 1.249757 14 1 0 -2.382792 -1.715965 0.622941 15 6 0 -1.614824 -0.013458 -0.311767 16 1 0 -2.447108 0.064405 -0.991130 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2241933 2.7745914 2.1949715 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 225.1333069440 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) = -231.686016823 A.U. after 11 cycles Convg = 0.6022D-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 0.001520753 0.000618503 -0.000411954 2 1 0.000531881 0.000022441 -0.001281060 3 1 -0.000218087 0.000551265 0.000257404 4 6 0.001485689 0.001461017 0.000683854 5 1 -0.000052437 -0.000105669 -0.000364830 6 1 -0.000672682 -0.000058893 0.001051791 7 6 -0.003479032 -0.003822552 0.000725082 8 1 -0.000465465 0.000567824 -0.000310472 9 6 0.001975232 0.000345089 -0.001773584 10 1 0.001450731 -0.002542650 -0.002345469 11 1 0.000389991 0.000792404 0.000695442 12 6 0.000100857 0.004146659 -0.001073500 13 1 -0.000115067 0.000475155 0.000751249 14 1 0.000248572 0.000476797 0.000669221 15 6 -0.002525530 -0.002730527 0.001854028 16 1 -0.000175406 -0.000196863 0.000872797 ------------------------------------------------------------------- Cartesian Forces: Max 0.004146659 RMS 0.001444126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004520692 RMS 0.001239442 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 9.04D-01 RLast= 5.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00239 0.00361 0.00988 0.01246 0.01578 Eigenvalues --- 0.02491 0.02791 0.03104 0.03545 0.04078 Eigenvalues --- 0.04676 0.05258 0.05407 0.07876 0.09769 Eigenvalues --- 0.09864 0.13168 0.13334 0.15679 0.15991 Eigenvalues --- 0.15995 0.16049 0.16184 0.19110 0.22064 Eigenvalues --- 0.22171 0.26037 0.28331 0.28590 0.32214 Eigenvalues --- 0.36896 0.37146 0.37224 0.37230 0.37230 Eigenvalues --- 0.37232 0.37266 0.37296 0.38189 0.43513 Eigenvalues --- 0.56311 0.629701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.07833527D-03. Quartic linear search produced a step of 0.05470. Iteration 1 RMS(Cart)= 0.04495330 RMS(Int)= 0.00095824 Iteration 2 RMS(Cart)= 0.00117904 RMS(Int)= 0.00017302 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00017301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05737 -0.00128 0.00027 -0.00034 -0.00007 2.05730 R2 2.05316 -0.00019 -0.00036 -0.00198 -0.00233 2.05083 R3 2.91012 0.00192 -0.00002 0.00675 0.00666 2.91679 R4 2.85943 0.00213 0.00010 0.00602 0.00590 2.86533 R5 2.05643 -0.00023 -0.00004 0.00031 0.00027 2.05669 R6 2.05562 -0.00099 -0.00001 -0.00159 -0.00160 2.05402 R7 2.85809 0.00153 0.00011 0.00521 0.00515 2.86324 R8 2.03664 -0.00072 0.00008 -0.00062 -0.00053 2.03611 R9 2.49146 -0.00315 0.00036 -0.00502 -0.00477 2.48669 R10 2.02886 -0.00115 0.00054 0.00242 0.00308 2.03193 R11 2.03165 -0.00110 0.00011 -0.00194 -0.00183 2.02982 R12 5.03593 0.00416 0.01325 0.18963 0.20317 5.23910 R13 2.02563 -0.00034 0.00013 0.00019 0.00032 2.02595 R14 2.02860 0.00012 -0.00006 0.00014 0.00008 2.02868 R15 2.49244 -0.00452 0.00050 -0.00579 -0.00537 2.48707 R16 2.03555 -0.00024 -0.00008 -0.00062 -0.00070 2.03486 A1 1.85492 0.00010 0.00026 -0.00156 -0.00132 1.85359 A2 1.91211 -0.00008 -0.00038 -0.00577 -0.00592 1.90619 A3 1.91445 -0.00117 0.00017 -0.00876 -0.00862 1.90583 A4 1.88659 -0.00122 0.00103 0.00492 0.00594 1.89252 A5 1.87654 0.00014 0.00023 0.00697 0.00747 1.88401 A6 2.01228 0.00209 -0.00115 0.00429 0.00259 2.01487 A7 1.88938 -0.00114 0.00035 0.00072 0.00105 1.89043 A8 1.90020 -0.00024 0.00057 0.00190 0.00259 1.90279 A9 2.02660 0.00319 -0.00173 0.00394 0.00199 2.02859 A10 1.85649 0.00038 0.00050 0.00303 0.00349 1.85998 A11 1.87217 -0.00038 -0.00016 0.00046 0.00051 1.87268 A12 1.91146 -0.00200 0.00066 -0.00990 -0.00932 1.90214 A13 2.00001 0.00034 0.00066 -0.00029 0.00048 2.00049 A14 2.20390 -0.00032 -0.00049 0.00402 0.00277 2.20667 A15 2.07908 -0.00001 -0.00014 -0.00307 -0.00311 2.07597 A16 2.12555 -0.00110 0.00037 0.00060 0.00070 2.12625 A17 2.11790 0.00035 -0.00016 -0.00007 -0.00011 2.11779 A18 2.03965 0.00074 -0.00019 -0.00047 -0.00054 2.03911 A19 2.02986 -0.00015 -0.00006 -0.00311 -0.00327 2.02660 A20 2.13626 0.00065 -0.00012 0.00385 0.00364 2.13990 A21 2.11661 -0.00046 0.00019 -0.00012 -0.00001 2.11660 A22 2.20742 0.00211 -0.00100 0.01109 0.00981 2.21723 A23 1.99303 -0.00037 0.00065 -0.00524 -0.00452 1.98851 A24 2.08273 -0.00174 0.00036 -0.00591 -0.00548 2.07725 D1 1.28523 -0.00007 0.00783 0.02220 0.03000 1.31523 D2 -2.98669 -0.00035 0.00888 0.02716 0.03606 -2.95063 D3 -0.82050 -0.00085 0.00896 0.01840 0.02719 -0.79331 D4 -0.72896 0.00052 0.00715 0.02441 0.03148 -0.69748 D5 1.28231 0.00023 0.00821 0.02937 0.03754 1.31985 D6 -2.83469 -0.00027 0.00829 0.02061 0.02866 -2.80602 D7 -2.82874 -0.00012 0.00684 0.00901 0.01566 -2.81307 D8 -0.81746 -0.00041 0.00789 0.01397 0.02172 -0.79574 D9 1.34872 -0.00091 0.00797 0.00521 0.01285 1.36157 D10 -1.31662 -0.00002 -0.00281 0.03825 0.03531 -1.28131 D11 1.80333 0.00045 -0.00645 0.07504 0.06841 1.87174 D12 0.69330 -0.00042 -0.00229 0.03567 0.03331 0.72662 D13 -2.46993 0.00004 -0.00593 0.07246 0.06641 -2.40352 D14 2.79857 -0.00053 -0.00154 0.04987 0.04823 2.84680 D15 -0.36466 -0.00007 -0.00517 0.08666 0.08133 -0.28333 D16 -0.04190 -0.00038 -0.00102 -0.04272 -0.04383 -0.08573 D17 3.09597 -0.00040 -0.00026 -0.06167 -0.06194 3.03403 D18 -2.15684 -0.00072 -0.00017 -0.04660 -0.04689 -2.20373 D19 0.98103 -0.00075 0.00059 -0.06556 -0.06500 0.91603 D20 2.11846 0.00005 -0.00100 -0.04538 -0.04654 2.07192 D21 -1.02686 0.00003 -0.00024 -0.06433 -0.06465 -1.09151 D22 -0.01504 -0.00123 0.00226 -0.01557 -0.01342 -0.02846 D23 3.14091 -0.00013 0.00109 -0.02008 -0.01894 3.12197 D24 3.10403 -0.00075 -0.00154 0.02276 0.02101 3.12503 D25 -0.02320 0.00036 -0.00271 0.01825 0.01549 -0.00772 D26 -0.03588 0.00061 -0.00284 -0.00850 -0.01129 -0.04717 D27 3.10961 0.00064 -0.00364 0.01133 0.00764 3.11725 D28 3.13912 -0.00074 0.00130 -0.03137 -0.03002 3.10910 D29 0.00143 -0.00072 0.00050 -0.01154 -0.01110 -0.00967 Item Value Threshold Converged? Maximum Force 0.004521 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.181721 0.001800 NO RMS Displacement 0.045192 0.001200 NO Predicted change in Energy=-5.922219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005878 -0.026745 -0.086216 2 1 0 -0.036858 -0.231298 0.982623 3 1 0 1.038937 0.129898 -0.334408 4 6 0 -0.777386 1.278254 -0.376284 5 1 0 -0.160316 2.117577 -0.061198 6 1 0 -0.912440 1.378734 -1.450110 7 6 0 -0.487319 -1.249854 -0.842054 8 1 0 0.211151 -2.070058 -0.860141 9 6 0 -1.639504 -1.380726 -1.464095 10 1 0 -2.376520 -0.597798 -1.463161 11 1 0 -1.890424 -2.282176 -1.991531 12 6 0 -2.740344 0.529275 1.043549 13 1 0 -2.347621 -0.455028 1.205691 14 1 0 -3.683266 0.744502 1.509430 15 6 0 -2.122218 1.426818 0.305679 16 1 0 -2.580273 2.390820 0.162909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088678 0.000000 3 H 1.085253 1.738496 0.000000 4 C 1.543498 2.161888 2.149303 0.000000 5 H 2.150022 2.573329 2.337460 1.088356 0.000000 6 H 2.158108 3.045823 2.571430 1.086940 1.743748 7 C 1.516269 2.137713 2.119169 2.586969 3.472212 8 H 2.195720 2.615019 2.408616 3.524558 4.279321 9 C 2.529930 3.142624 3.276007 2.999458 4.048980 10 H 2.800361 3.404439 3.670010 2.694086 3.774960 11 H 3.502671 4.060468 4.140690 4.065038 5.106593 12 C 3.010454 2.809096 4.042429 2.535764 3.224859 13 H 2.708544 2.332260 3.766008 2.823570 3.606606 14 H 4.082168 3.811300 5.106533 3.504989 4.094311 15 C 2.597176 2.748878 3.476293 1.515163 2.112062 16 H 3.540366 3.743847 4.296251 2.186077 2.445624 6 7 8 9 10 6 H 0.000000 7 C 2.731287 0.000000 8 H 3.674871 1.077461 0.000000 9 C 2.853670 1.315899 2.065154 0.000000 10 H 2.459751 2.092852 3.037634 1.075254 0.000000 11 H 3.827774 2.087029 2.396175 1.074133 1.831009 12 C 3.206423 3.434664 4.369427 3.338897 2.772410 13 H 3.532096 2.878494 3.663781 2.913092 2.672825 14 H 4.103487 4.440834 5.357527 4.187530 3.513638 15 C 2.132762 3.339874 4.362555 3.353717 2.700469 16 H 2.531366 4.317975 5.360793 4.213875 3.408439 11 12 13 14 15 11 H 0.000000 12 C 4.223545 0.000000 13 H 3.710758 1.072089 0.000000 14 H 4.963042 1.073531 1.820736 0.000000 15 C 4.368929 1.316098 2.098135 2.086011 0.000000 16 H 5.191762 2.065550 3.039798 2.395845 1.076799 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 0.606261 1.032428 0.505524 2 1 0 0.212756 0.910737 1.513277 3 1 0 1.090919 2.003228 0.484849 4 6 0 -0.565709 1.050527 -0.498739 5 1 0 -1.059983 2.017739 -0.430098 6 1 0 -0.168711 0.976235 -1.507854 7 6 0 1.664565 -0.023567 0.252664 8 1 0 2.598138 0.145240 0.763417 9 6 0 1.543681 -1.081789 -0.520086 10 1 0 0.628539 -1.303094 -1.039423 11 1 0 2.356420 -1.771065 -0.654680 12 6 0 -1.613719 -1.000121 0.562683 13 1 0 -0.788048 -1.175861 1.223558 14 1 0 -2.434445 -1.687958 0.638570 15 6 0 -1.627989 -0.012811 -0.307450 16 1 0 -2.478119 0.096794 -0.959187 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2553731 2.7153969 2.1750634 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 224.5930300271 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) = -231.686756317 A.U. after 11 cycles Convg = 0.2933D-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 -0.002515577 -0.000254292 0.001370402 2 1 0.000734042 0.000319435 -0.000992841 3 1 0.000246997 0.000331850 -0.000897348 4 6 0.000206890 -0.000709264 0.000421658 5 1 -0.000412054 -0.000608082 -0.000396540 6 1 0.000606084 0.000375033 0.000215831 7 6 0.001393821 -0.000644322 -0.000429075 8 1 -0.000324851 0.000259382 0.000873783 9 6 -0.001352995 0.001924649 -0.001857966 10 1 0.001573997 -0.003131693 -0.001511646 11 1 -0.000159231 0.000266882 0.000588460 12 6 -0.000424273 0.000605202 0.001359809 13 1 0.000366211 0.000419623 0.000428013 14 1 -0.000337380 0.000185348 -0.000452385 15 6 0.000707113 0.000532227 0.001075401 16 1 -0.000308794 0.000128022 0.000204443 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131693 RMS 0.000975339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002672459 RMS 0.000647886 Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.25D+00 RLast= 3.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00273 0.00326 0.00630 0.01253 0.01595 Eigenvalues --- 0.02483 0.02857 0.03005 0.03550 0.04053 Eigenvalues --- 0.04976 0.05271 0.05436 0.07826 0.09786 Eigenvalues --- 0.09913 0.13120 0.13218 0.15688 0.15923 Eigenvalues --- 0.16008 0.16081 0.16212 0.18995 0.22043 Eigenvalues --- 0.22515 0.25965 0.28298 0.28982 0.33283 Eigenvalues --- 0.37003 0.37148 0.37201 0.37229 0.37230 Eigenvalues --- 0.37233 0.37271 0.37465 0.38171 0.41634 Eigenvalues --- 0.56872 0.630961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.05739213D-04. Quartic linear search produced a step of 0.63659. Iteration 1 RMS(Cart)= 0.04798344 RMS(Int)= 0.01201349 Iteration 2 RMS(Cart)= 0.01696423 RMS(Int)= 0.00028177 Iteration 3 RMS(Cart)= 0.00009791 RMS(Int)= 0.00027640 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00027640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 -0.00106 -0.00004 -0.00302 -0.00306 2.05424 R2 2.05083 0.00049 -0.00149 0.00139 -0.00010 2.05073 R3 2.91679 -0.00059 0.00424 -0.00390 0.00023 2.91702 R4 2.86533 -0.00009 0.00376 -0.00239 0.00101 2.86635 R5 2.05669 -0.00082 0.00017 -0.00293 -0.00276 2.05394 R6 2.05402 -0.00025 -0.00102 -0.00067 -0.00169 2.05233 R7 2.86324 -0.00015 0.00328 0.00048 0.00346 2.86671 R8 2.03611 -0.00042 -0.00034 -0.00109 -0.00143 2.03468 R9 2.48669 0.00041 -0.00303 0.00173 -0.00150 2.48519 R10 2.03193 -0.00233 0.00196 -0.00829 -0.00618 2.02576 R11 2.02982 -0.00048 -0.00117 -0.00064 -0.00180 2.02801 R12 5.23910 0.00267 0.12934 0.17403 0.30386 5.54296 R13 2.02595 -0.00019 0.00020 -0.00018 0.00003 2.02598 R14 2.02868 0.00014 0.00005 0.00028 0.00033 2.02901 R15 2.48707 -0.00067 -0.00342 -0.00024 -0.00382 2.48324 R16 2.03486 0.00022 -0.00044 0.00088 0.00043 2.03529 A1 1.85359 0.00027 -0.00084 0.00144 0.00051 1.85410 A2 1.90619 -0.00013 -0.00377 0.00188 -0.00146 1.90473 A3 1.90583 -0.00048 -0.00548 0.00120 -0.00429 1.90154 A4 1.89252 -0.00102 0.00378 -0.00532 -0.00155 1.89097 A5 1.88401 -0.00051 0.00475 -0.00655 -0.00131 1.88270 A6 2.01487 0.00175 0.00165 0.00682 0.00763 2.02250 A7 1.89043 -0.00043 0.00067 -0.00066 -0.00001 1.89042 A8 1.90279 -0.00027 0.00165 -0.00004 0.00181 1.90459 A9 2.02859 0.00112 0.00127 -0.00048 0.00045 2.02904 A10 1.85998 -0.00009 0.00222 -0.00467 -0.00250 1.85748 A11 1.87268 -0.00013 0.00033 -0.00046 0.00023 1.87291 A12 1.90214 -0.00028 -0.00593 0.00578 -0.00031 1.90183 A13 2.00049 -0.00035 0.00031 -0.00347 -0.00281 1.99768 A14 2.20667 -0.00012 0.00176 0.00403 0.00478 2.21145 A15 2.07597 0.00048 -0.00198 -0.00038 -0.00199 2.07398 A16 2.12625 -0.00018 0.00045 0.00826 0.00817 2.13443 A17 2.11779 0.00018 -0.00007 -0.00132 -0.00126 2.11653 A18 2.03911 -0.00001 -0.00034 -0.00716 -0.00737 2.03174 A19 2.02660 0.00033 -0.00208 0.00320 0.00106 2.02766 A20 2.13990 0.00004 0.00232 -0.00184 0.00041 2.14031 A21 2.11660 -0.00037 -0.00001 -0.00132 -0.00139 2.11521 A22 2.21723 -0.00002 0.00624 -0.00132 0.00448 2.22171 A23 1.98851 0.00034 -0.00288 0.00319 0.00047 1.98897 A24 2.07725 -0.00032 -0.00349 -0.00149 -0.00482 2.07243 D1 1.31523 -0.00025 0.01910 -0.01572 0.00334 1.31857 D2 -2.95063 -0.00074 0.02295 -0.02164 0.00134 -2.94929 D3 -0.79331 -0.00051 0.01731 -0.01429 0.00274 -0.79057 D4 -0.69748 0.00005 0.02004 -0.01554 0.00436 -0.69312 D5 1.31985 -0.00043 0.02390 -0.02145 0.00236 1.32221 D6 -2.80602 -0.00021 0.01825 -0.01411 0.00376 -2.80227 D7 -2.81307 0.00030 0.00997 -0.00763 0.00205 -2.81102 D8 -0.79574 -0.00019 0.01383 -0.01354 0.00005 -0.79569 D9 1.36157 0.00004 0.00818 -0.00619 0.00145 1.36302 D10 -1.28131 0.00049 0.02248 0.08093 0.10319 -1.17812 D11 1.87174 0.00014 0.04355 0.06204 0.10524 1.97698 D12 0.72662 0.00029 0.02121 0.07975 0.10087 0.82748 D13 -2.40352 -0.00006 0.04227 0.06086 0.10292 -2.30060 D14 2.84680 -0.00024 0.03071 0.07248 0.10300 2.94980 D15 -0.28333 -0.00059 0.05177 0.05359 0.10505 -0.17828 D16 -0.08573 -0.00034 -0.02790 0.01792 -0.01014 -0.09587 D17 3.03403 0.00009 -0.03943 0.03862 -0.00081 3.03322 D18 -2.20373 -0.00043 -0.02985 0.01944 -0.01061 -2.21435 D19 0.91603 0.00000 -0.04138 0.04014 -0.00128 0.91475 D20 2.07192 -0.00011 -0.02963 0.02225 -0.00765 2.06427 D21 -1.09151 0.00032 -0.04115 0.04295 0.00168 -1.08982 D22 -0.02846 -0.00072 -0.00854 -0.00692 -0.01566 -0.04412 D23 3.12197 0.00057 -0.01206 0.02232 0.01035 3.13233 D24 3.12503 -0.00107 0.01337 -0.02652 -0.01353 3.11150 D25 -0.00772 0.00022 0.00986 0.00271 0.01248 0.00477 D26 -0.04717 0.00079 -0.00719 0.03534 0.02823 -0.01893 D27 3.11725 0.00033 0.00486 0.01365 0.01844 3.13569 D28 3.10910 0.00063 -0.01911 0.03132 0.01228 3.12138 D29 -0.00967 0.00018 -0.00706 0.00963 0.00249 -0.00718 Item Value Threshold Converged? Maximum Force 0.002672 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.263856 0.001800 NO RMS Displacement 0.052342 0.001200 NO Predicted change in Energy=-4.835026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013137 -0.026167 -0.094300 2 1 0 -0.025670 -0.223599 0.974605 3 1 0 1.026644 0.132739 -0.361254 4 6 0 -0.791909 1.276185 -0.377406 5 1 0 -0.170235 2.117099 -0.081219 6 1 0 -0.948146 1.371798 -1.447894 7 6 0 -0.498842 -1.261064 -0.829024 8 1 0 0.163246 -2.107655 -0.764121 9 6 0 -1.609560 -1.376430 -1.523644 10 1 0 -2.321048 -0.578512 -1.602788 11 1 0 -1.864694 -2.294245 -2.017847 12 6 0 -2.735798 0.536959 1.078148 13 1 0 -2.335488 -0.441907 1.254154 14 1 0 -3.674557 0.756773 1.550647 15 6 0 -2.124685 1.428598 0.330942 16 1 0 -2.586400 2.391624 0.191687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087057 0.000000 3 H 1.085200 1.737487 0.000000 4 C 1.543618 2.159724 2.148224 0.000000 5 H 2.149056 2.571873 2.334229 1.086896 0.000000 6 H 2.158881 3.043806 2.572129 1.086046 1.740235 7 C 1.516805 2.133847 2.118633 2.593738 3.475511 8 H 2.193710 2.570705 2.434569 3.537265 4.292565 9 C 2.532746 3.174740 3.252432 3.003129 4.044378 10 H 2.811952 3.469535 3.640649 2.698097 3.769282 11 H 3.503209 4.077297 4.122425 4.073068 5.107022 12 C 3.017388 2.816729 4.048610 2.538463 3.228481 13 H 2.717440 2.336892 3.774082 2.827802 3.608331 14 H 4.089602 3.821954 5.113324 3.506685 4.098018 15 C 2.599194 2.747712 3.476962 1.516996 2.112767 16 H 3.542483 3.742952 4.296789 2.188211 2.446977 6 7 8 9 10 6 H 0.000000 7 C 2.741685 0.000000 8 H 3.716091 1.076704 0.000000 9 C 2.827714 1.315104 2.062621 0.000000 10 H 2.390097 2.094044 3.035351 1.071986 0.000000 11 H 3.821620 2.084782 2.391482 1.073179 1.823259 12 C 3.205237 3.445890 4.335020 3.420350 2.933208 13 H 3.537698 2.895499 3.618263 3.019349 2.860242 14 H 4.099125 4.451928 5.319007 4.273878 3.682272 15 C 2.133478 3.350099 4.351882 3.401915 2.793986 16 H 2.532221 4.329189 5.358884 4.253800 3.480267 11 12 13 14 15 11 H 0.000000 12 C 4.284824 0.000000 13 H 3.789300 1.072103 0.000000 14 H 5.031746 1.073705 1.821496 0.000000 15 C 4.409531 1.314076 2.096556 2.083539 0.000000 16 H 5.230705 2.061047 3.036559 2.388221 1.077029 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 0.593604 1.028663 0.507612 2 1 0 0.188632 0.921842 1.510748 3 1 0 1.078725 1.998944 0.478059 4 6 0 -0.568024 1.035117 -0.508918 5 1 0 -1.058155 2.004057 -0.461272 6 1 0 -0.163060 0.944829 -1.512585 7 6 0 1.657483 -0.030460 0.290543 8 1 0 2.543106 0.097991 0.889261 9 6 0 1.598337 -1.044394 -0.544885 10 1 0 0.733594 -1.240389 -1.147344 11 1 0 2.410062 -1.740709 -0.634112 12 6 0 -1.637262 -1.002290 0.563228 13 1 0 -0.828340 -1.165642 1.247601 14 1 0 -2.460059 -1.688879 0.629891 15 6 0 -1.637974 -0.022100 -0.312000 16 1 0 -2.481491 0.080730 -0.973737 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2833838 2.6512957 2.1617350 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 224.1010405827 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) = -231.687370782 A.U. after 11 cycles Convg = 0.2808D-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 -0.003005627 -0.000129277 0.000819582 2 1 0.000835814 0.000175561 0.000010061 3 1 0.000650571 0.000120101 -0.000860604 4 6 -0.000675858 -0.001602710 0.001312675 5 1 0.000297969 -0.000067000 -0.000012313 6 1 0.000334819 0.000502799 -0.000352469 7 6 0.001579727 0.000920212 -0.000204957 8 1 0.000342517 0.000055806 0.000637264 9 6 -0.001657544 -0.000216869 0.000056414 10 1 0.000374975 -0.000182873 -0.001100860 11 1 0.000142792 -0.000214505 -0.000389204 12 6 -0.000293165 -0.001306508 0.003291812 13 1 -0.000237693 -0.000142336 -0.000524848 14 1 -0.000109413 -0.000011464 -0.000290732 15 6 0.001453825 0.001996834 -0.001967025 16 1 -0.000033708 0.000102231 -0.000424796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291812 RMS 0.001005335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002342805 RMS 0.000522740 Search for a local minimum. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 1.27D+00 RLast= 3.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00219 0.00279 0.00563 0.01258 0.01574 Eigenvalues --- 0.02602 0.02885 0.03198 0.03565 0.04047 Eigenvalues --- 0.04925 0.05166 0.05382 0.08054 0.09865 Eigenvalues --- 0.09922 0.13050 0.13247 0.15731 0.15897 Eigenvalues --- 0.16009 0.16073 0.16206 0.19048 0.22097 Eigenvalues --- 0.22437 0.25741 0.28310 0.28974 0.33064 Eigenvalues --- 0.36947 0.37145 0.37199 0.37230 0.37232 Eigenvalues --- 0.37242 0.37287 0.37433 0.38266 0.43149 Eigenvalues --- 0.57540 0.637371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.81660337D-04. Quartic linear search produced a step of 0.65032. Iteration 1 RMS(Cart)= 0.05254171 RMS(Int)= 0.01338735 Iteration 2 RMS(Cart)= 0.01927722 RMS(Int)= 0.00035710 Iteration 3 RMS(Cart)= 0.00013243 RMS(Int)= 0.00034930 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00034930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05424 -0.00003 -0.00199 0.00067 -0.00132 2.05292 R2 2.05073 0.00085 -0.00006 0.00270 0.00263 2.05337 R3 2.91702 -0.00125 0.00015 -0.00406 -0.00405 2.91296 R4 2.86635 -0.00082 0.00066 -0.00295 -0.00272 2.86363 R5 2.05394 0.00012 -0.00179 0.00116 -0.00063 2.05331 R6 2.05233 0.00034 -0.00110 0.00124 0.00014 2.05247 R7 2.86671 -0.00122 0.00225 -0.00344 -0.00158 2.86512 R8 2.03468 0.00021 -0.00093 0.00102 0.00009 2.03477 R9 2.48519 0.00135 -0.00098 0.00181 0.00055 2.48574 R10 2.02576 0.00003 -0.00402 0.00193 -0.00195 2.02381 R11 2.02801 0.00033 -0.00117 0.00202 0.00084 2.02886 R12 5.54296 0.00108 0.19761 0.11761 0.31587 5.85883 R13 2.02598 -0.00004 0.00002 -0.00040 -0.00038 2.02560 R14 2.02901 -0.00003 0.00021 -0.00033 -0.00012 2.02889 R15 2.48324 0.00234 -0.00248 0.00529 0.00257 2.48582 R16 2.03529 0.00016 0.00028 0.00029 0.00057 2.03586 A1 1.85410 0.00004 0.00033 -0.00213 -0.00192 1.85218 A2 1.90473 0.00006 -0.00095 0.00496 0.00453 1.90926 A3 1.90154 0.00000 -0.00279 0.00347 0.00059 1.90213 A4 1.89097 -0.00043 -0.00101 -0.00559 -0.00656 1.88441 A5 1.88270 -0.00045 -0.00085 -0.00727 -0.00745 1.87525 A6 2.02250 0.00072 0.00496 0.00567 0.00959 2.03210 A7 1.89042 -0.00041 0.00000 -0.00548 -0.00550 1.88492 A8 1.90459 0.00007 0.00117 0.00257 0.00399 1.90858 A9 2.02904 0.00037 0.00029 0.00472 0.00459 2.03363 A10 1.85748 -0.00012 -0.00163 -0.00274 -0.00442 1.85306 A11 1.87291 0.00017 0.00015 0.00073 0.00135 1.87425 A12 1.90183 -0.00013 -0.00020 -0.00053 -0.00095 1.90087 A13 1.99768 -0.00073 -0.00183 -0.00526 -0.00655 1.99113 A14 2.21145 0.00022 0.00311 0.00491 0.00692 2.21837 A15 2.07398 0.00050 -0.00130 0.00029 -0.00046 2.07352 A16 2.13443 -0.00020 0.00532 0.00066 0.00526 2.13969 A17 2.11653 0.00003 -0.00082 0.00008 -0.00060 2.11593 A18 2.03174 0.00019 -0.00479 0.00044 -0.00422 2.02752 A19 2.02766 0.00012 0.00069 0.00052 0.00104 2.02869 A20 2.14031 -0.00004 0.00027 -0.00042 -0.00033 2.13999 A21 2.11521 -0.00009 -0.00090 -0.00006 -0.00114 2.11407 A22 2.22171 -0.00080 0.00292 -0.00202 0.00037 2.22208 A23 1.98897 0.00015 0.00030 -0.00096 -0.00041 1.98857 A24 2.07243 0.00065 -0.00313 0.00288 0.00001 2.07244 D1 1.31857 -0.00022 0.00217 -0.03663 -0.03452 1.28406 D2 -2.94929 -0.00055 0.00087 -0.04148 -0.04062 -2.98990 D3 -0.79057 -0.00039 0.00178 -0.03655 -0.03513 -0.82571 D4 -0.69312 -0.00007 0.00284 -0.03373 -0.03109 -0.72420 D5 1.32221 -0.00039 0.00153 -0.03858 -0.03718 1.28502 D6 -2.80227 -0.00023 0.00244 -0.03365 -0.03170 -2.83396 D7 -2.81102 0.00036 0.00134 -0.02382 -0.02282 -2.83383 D8 -0.79569 0.00003 0.00003 -0.02867 -0.02891 -0.82461 D9 1.36302 0.00019 0.00094 -0.02374 -0.02343 1.33959 D10 -1.17812 0.00042 0.06711 0.06056 0.12740 -1.05072 D11 1.97698 0.00027 0.06844 0.06604 0.13400 2.11098 D12 0.82748 0.00022 0.06560 0.05601 0.12153 0.94901 D13 -2.30060 0.00008 0.06693 0.06148 0.12813 -2.17247 D14 2.94980 -0.00019 0.06699 0.04699 0.11371 3.06351 D15 -0.17828 -0.00034 0.06832 0.05247 0.12031 -0.05797 D16 -0.09587 -0.00016 -0.00660 0.01318 0.00638 -0.08949 D17 3.03322 -0.00006 -0.00053 0.00407 0.00354 3.03676 D18 -2.21435 -0.00001 -0.00690 0.01660 0.00944 -2.20491 D19 0.91475 0.00009 -0.00083 0.00749 0.00660 0.92135 D20 2.06427 0.00010 -0.00497 0.01970 0.01438 2.07865 D21 -1.08982 0.00020 0.00109 0.01059 0.01154 -1.07828 D22 -0.04412 0.00030 -0.01018 0.01736 0.00688 -0.03724 D23 3.13233 -0.00021 0.00673 -0.02423 -0.01740 3.11492 D24 3.11150 0.00016 -0.00880 0.02309 0.01379 3.12530 D25 0.00477 -0.00035 0.00812 -0.01851 -0.01049 -0.00572 D26 -0.01893 -0.00045 0.01836 -0.04422 -0.02576 -0.04469 D27 3.13569 -0.00055 0.01199 -0.03470 -0.02280 3.11289 D28 3.12138 0.00030 0.00799 0.00015 0.00823 3.12961 D29 -0.00718 0.00020 0.00162 0.00967 0.01119 0.00401 Item Value Threshold Converged? Maximum Force 0.002343 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.272730 0.001800 NO RMS Displacement 0.055557 0.001200 NO Predicted change in Energy=-2.502508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020101 -0.022392 -0.104539 2 1 0 0.016523 -0.207273 0.965343 3 1 0 1.007910 0.136366 -0.418670 4 6 0 -0.805360 1.276646 -0.372881 5 1 0 -0.177364 2.114568 -0.082836 6 1 0 -0.974660 1.380848 -1.440652 7 6 0 -0.521160 -1.270061 -0.803535 8 1 0 0.097712 -2.137849 -0.650762 9 6 0 -1.587601 -1.378436 -1.565915 10 1 0 -2.252943 -0.559024 -1.747110 11 1 0 -1.843172 -2.308885 -2.036679 12 6 0 -2.728538 0.540327 1.112514 13 1 0 -2.335546 -0.444419 1.270022 14 1 0 -3.665165 0.759442 1.589405 15 6 0 -2.128334 1.429866 0.351690 16 1 0 -2.592478 2.392470 0.215292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086357 0.000000 3 H 1.086595 1.736787 0.000000 4 C 1.541474 2.160637 2.142495 0.000000 5 H 2.142849 2.554842 2.330439 1.086562 0.000000 6 H 2.159969 3.048506 2.554167 1.086120 1.737150 7 C 1.515366 2.132499 2.112868 2.598452 3.477545 8 H 2.188012 2.519030 2.460564 3.542815 4.298983 9 C 2.536046 3.217469 3.216748 3.014082 4.048378 10 H 2.823401 3.554097 3.589077 2.711768 3.771728 11 H 3.504968 4.109425 4.089727 4.086724 5.114622 12 C 3.022168 2.848845 4.058171 2.539129 3.227318 13 H 2.725584 2.383546 3.790473 2.828898 3.610593 14 H 4.094778 3.857307 5.124278 3.506644 4.098477 15 C 2.600354 2.767165 3.478882 1.516159 2.112797 16 H 3.542736 3.758740 4.295894 2.187418 2.449262 6 7 8 9 10 6 H 0.000000 7 C 2.763856 0.000000 8 H 3.762332 1.076753 0.000000 9 C 2.829317 1.315395 2.062642 0.000000 10 H 2.343294 2.096420 3.036485 1.070956 0.000000 11 H 3.837147 2.085070 2.391035 1.073625 1.820377 12 C 3.209551 3.438206 4.274278 3.486742 3.100357 13 H 3.539967 2.876338 3.532402 3.078043 3.020438 14 H 4.099538 4.441825 5.250894 4.340834 3.855523 15 C 2.132101 3.347709 4.323052 3.443277 2.894162 16 H 2.526433 4.329261 5.339566 4.289780 3.560566 11 12 13 14 15 11 H 0.000000 12 C 4.338121 0.000000 13 H 3.827916 1.071903 0.000000 14 H 5.087512 1.073642 1.821860 0.000000 15 C 4.445658 1.315438 2.097430 2.084049 0.000000 16 H 5.266458 2.062512 3.037501 2.388646 1.077331 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 -0.580680 1.026487 -0.509550 2 1 0 -0.176418 0.955225 -1.515366 3 1 0 -1.077311 1.991210 -0.451620 4 6 0 0.576759 1.025570 0.508524 5 1 0 1.067507 1.993770 0.459803 6 1 0 0.172457 0.941543 1.513081 7 6 0 -1.640155 -0.041512 -0.327284 8 1 0 -2.468384 0.040069 -1.010497 9 6 0 -1.649133 -1.005843 0.567283 10 1 0 -0.850836 -1.151991 1.266074 11 1 0 -2.464671 -1.701476 0.627813 12 6 0 1.649971 -1.011905 -0.561097 13 1 0 0.837233 -1.184191 -1.238408 14 1 0 2.468467 -1.704555 -0.615936 15 6 0 1.644684 -0.033737 0.318413 16 1 0 2.483283 0.066030 0.987323 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2926554 2.6067790 2.1535309 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 223.7110183016 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) = -231.687652881 A.U. after 12 cycles Convg = 0.9949D-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 -0.001509851 -0.000006511 0.000203084 2 1 0.000071995 0.000338151 0.000301977 3 1 0.000500267 -0.000103010 -0.000301723 4 6 -0.000874322 -0.001227816 0.000574913 5 1 0.000227582 0.000352696 0.000174463 6 1 0.000399637 0.000224276 -0.000457816 7 6 0.000476811 0.000429857 -0.000049635 8 1 0.000267564 -0.000117080 0.000273537 9 6 -0.000021067 -0.000419240 -0.000960461 10 1 -0.000466072 0.000680582 -0.000010047 11 1 -0.000011464 -0.000156002 0.000327185 12 6 -0.000650131 -0.001006652 -0.000456847 13 1 0.000510265 0.000173161 0.000427495 14 1 0.000201029 0.000151582 0.000301449 15 6 0.000710995 0.000712072 -0.000210028 16 1 0.000166762 -0.000026066 -0.000137546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509851 RMS 0.000499456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000936853 RMS 0.000365718 Search for a local minimum. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 1.13D+00 RLast= 4.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00286 0.00535 0.01263 0.01609 Eigenvalues --- 0.02647 0.02964 0.03238 0.03919 0.04038 Eigenvalues --- 0.04929 0.05150 0.05369 0.08261 0.09961 Eigenvalues --- 0.09973 0.13222 0.13495 0.15663 0.15932 Eigenvalues --- 0.16011 0.16069 0.16210 0.19117 0.22076 Eigenvalues --- 0.22416 0.25615 0.28312 0.28935 0.32761 Eigenvalues --- 0.36907 0.37150 0.37199 0.37230 0.37233 Eigenvalues --- 0.37251 0.37277 0.37461 0.38276 0.43360 Eigenvalues --- 0.56940 0.637051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24316074D-04. Quartic linear search produced a step of 0.07833. Iteration 1 RMS(Cart)= 0.02704342 RMS(Int)= 0.00038970 Iteration 2 RMS(Cart)= 0.00054049 RMS(Int)= 0.00004291 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05292 0.00024 -0.00010 0.00006 -0.00004 2.05288 R2 2.05337 0.00055 0.00021 0.00162 0.00182 2.05519 R3 2.91296 -0.00094 -0.00032 -0.00320 -0.00353 2.90943 R4 2.86363 -0.00024 -0.00021 -0.00070 -0.00096 2.86267 R5 2.05331 0.00045 -0.00005 0.00112 0.00107 2.05438 R6 2.05247 0.00041 0.00001 0.00072 0.00073 2.05320 R7 2.86512 -0.00086 -0.00012 -0.00312 -0.00329 2.86184 R8 2.03477 0.00029 0.00001 0.00070 0.00071 2.03547 R9 2.48574 0.00076 0.00004 0.00023 0.00025 2.48598 R10 2.02381 0.00081 -0.00015 0.00106 0.00092 2.02474 R11 2.02886 -0.00001 0.00007 -0.00040 -0.00033 2.02853 R12 5.85883 0.00001 0.02474 0.07736 0.10217 5.96099 R13 2.02560 0.00009 -0.00003 0.00041 0.00038 2.02598 R14 2.02889 -0.00001 -0.00001 -0.00018 -0.00018 2.02871 R15 2.48582 0.00059 0.00020 0.00126 0.00144 2.48726 R16 2.03586 -0.00008 0.00004 -0.00024 -0.00019 2.03567 A1 1.85218 0.00000 -0.00015 -0.00124 -0.00140 1.85078 A2 1.90926 -0.00035 0.00035 -0.00046 -0.00006 1.90919 A3 1.90213 0.00048 0.00005 0.00384 0.00387 1.90600 A4 1.88441 0.00027 -0.00051 -0.00088 -0.00139 1.88302 A5 1.87525 -0.00030 -0.00058 -0.00345 -0.00396 1.87129 A6 2.03210 -0.00009 0.00075 0.00178 0.00242 2.03452 A7 1.88492 0.00039 -0.00043 0.00014 -0.00029 1.88463 A8 1.90858 -0.00002 0.00031 0.00123 0.00157 1.91015 A9 2.03363 -0.00086 0.00036 -0.00218 -0.00187 2.03176 A10 1.85306 -0.00020 -0.00035 -0.00251 -0.00286 1.85020 A11 1.87425 0.00003 0.00011 -0.00095 -0.00080 1.87346 A12 1.90087 0.00070 -0.00007 0.00406 0.00396 1.90483 A13 1.99113 -0.00029 -0.00051 -0.00178 -0.00224 1.98889 A14 2.21837 0.00007 0.00054 0.00089 0.00132 2.21969 A15 2.07352 0.00023 -0.00004 0.00093 0.00095 2.07447 A16 2.13969 -0.00005 0.00041 0.00093 0.00124 2.14093 A17 2.11593 -0.00017 -0.00005 -0.00199 -0.00205 2.11388 A18 2.02752 0.00022 -0.00033 0.00089 0.00054 2.02806 A19 2.02869 0.00014 0.00008 0.00131 0.00130 2.02999 A20 2.13999 -0.00022 -0.00003 -0.00126 -0.00139 2.13860 A21 2.11407 0.00011 -0.00009 0.00069 0.00050 2.11458 A22 2.22208 -0.00085 0.00003 -0.00438 -0.00441 2.21767 A23 1.98857 0.00022 -0.00003 0.00134 0.00133 1.98990 A24 2.07244 0.00062 0.00000 0.00294 0.00296 2.07540 D1 1.28406 -0.00011 -0.00270 -0.01530 -0.01801 1.26605 D2 -2.98990 -0.00014 -0.00318 -0.01755 -0.02073 -3.01063 D3 -0.82571 0.00014 -0.00275 -0.01269 -0.01548 -0.84119 D4 -0.72420 -0.00007 -0.00243 -0.01312 -0.01558 -0.73978 D5 1.28502 -0.00011 -0.00291 -0.01537 -0.01830 1.26673 D6 -2.83396 0.00017 -0.00248 -0.01051 -0.01305 -2.84701 D7 -2.83383 0.00017 -0.00179 -0.00914 -0.01096 -2.84480 D8 -0.82461 0.00014 -0.00226 -0.01139 -0.01369 -0.83829 D9 1.33959 0.00041 -0.00184 -0.00653 -0.00843 1.33116 D10 -1.05072 0.00005 0.00998 0.02064 0.03059 -1.02013 D11 2.11098 0.00001 0.01050 0.01800 0.02845 2.13943 D12 0.94901 0.00013 0.00952 0.01932 0.02883 0.97784 D13 -2.17247 0.00010 0.01004 0.01668 0.02669 -2.14578 D14 3.06351 0.00019 0.00891 0.01670 0.02558 3.08909 D15 -0.05797 0.00016 0.00942 0.01407 0.02344 -0.03454 D16 -0.08949 0.00028 0.00050 0.04764 0.04812 -0.04137 D17 3.03676 0.00016 0.00028 0.04028 0.04056 3.07732 D18 -2.20491 0.00032 0.00074 0.04965 0.05036 -2.15455 D19 0.92135 0.00020 0.00052 0.04229 0.04280 0.96415 D20 2.07865 0.00019 0.00113 0.05105 0.05214 2.13080 D21 -1.07828 0.00007 0.00090 0.04369 0.04459 -1.03369 D22 -0.03724 -0.00005 0.00054 -0.00805 -0.00754 -0.04478 D23 3.11492 0.00028 -0.00136 0.01145 0.01010 3.12502 D24 3.12530 -0.00008 0.00108 -0.01077 -0.00974 3.11556 D25 -0.00572 0.00025 -0.00082 0.00873 0.00790 0.00218 D26 -0.04469 0.00050 -0.00202 0.00904 0.00703 -0.03766 D27 3.11289 0.00062 -0.00179 0.01673 0.01494 3.12783 D28 3.12961 -0.00040 0.00064 -0.01912 -0.01846 3.11115 D29 0.00401 -0.00027 0.00088 -0.01143 -0.01056 -0.00655 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.102458 0.001800 NO RMS Displacement 0.027004 0.001200 NO Predicted change in Energy=-6.387423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030040 -0.025645 -0.103577 2 1 0 0.008702 -0.209542 0.966378 3 1 0 0.998979 0.130228 -0.419186 4 6 0 -0.808871 1.275297 -0.370711 5 1 0 -0.182595 2.109990 -0.065892 6 1 0 -0.963270 1.391342 -1.439911 7 6 0 -0.530531 -1.271276 -0.805506 8 1 0 0.074224 -2.145123 -0.629822 9 6 0 -1.580349 -1.373240 -1.591694 10 1 0 -2.236679 -0.549832 -1.789745 11 1 0 -1.839191 -2.307238 -2.053152 12 6 0 -2.717099 0.543542 1.129862 13 1 0 -2.295166 -0.422684 1.324241 14 1 0 -3.652317 0.759819 1.610580 15 6 0 -2.136976 1.423709 0.341735 16 1 0 -2.619098 2.372850 0.177087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086335 0.000000 3 H 1.087560 1.736630 0.000000 4 C 1.539606 2.158930 2.140527 0.000000 5 H 2.141408 2.546057 2.332465 1.087129 0.000000 6 H 2.159759 3.049228 2.546117 1.086506 1.736041 7 C 1.514857 2.134860 2.110179 2.598375 3.478656 8 H 2.186319 2.509705 2.465108 3.542071 4.299995 9 C 2.536526 3.228469 3.207511 3.016741 4.051504 10 H 2.826162 3.571240 3.579162 2.717239 3.776981 11 H 3.504217 4.114924 4.082437 4.089831 5.119122 12 C 3.010919 2.832641 4.047174 2.535452 3.210499 13 H 2.706862 2.341219 3.767843 2.822246 3.579087 14 H 4.083648 3.841578 5.113795 3.503772 4.083197 15 C 2.595787 2.767964 3.476537 1.514420 2.111102 16 H 3.540448 3.767899 4.298299 2.186693 2.462657 6 7 8 9 10 6 H 0.000000 7 C 2.771149 0.000000 8 H 3.773489 1.077127 0.000000 9 C 2.836678 1.315526 2.063641 0.000000 10 H 2.347789 2.097653 3.038198 1.071445 0.000000 11 H 3.850038 2.083849 2.390252 1.073449 1.820949 12 C 3.224658 3.438066 4.256394 3.517545 3.154422 13 H 3.564432 2.893073 3.521245 3.149158 3.117129 14 H 4.115251 4.439411 5.229264 4.370075 3.909147 15 C 2.133752 3.340624 4.309279 3.445418 2.906547 16 H 2.513922 4.313613 5.321388 4.270923 3.543550 11 12 13 14 15 11 H 0.000000 12 C 4.362253 0.000000 13 H 3.894385 1.072102 0.000000 14 H 5.110499 1.073545 1.822680 0.000000 15 C 4.443436 1.316199 2.097500 2.084940 0.000000 16 H 5.242657 2.064886 3.039064 2.392554 1.077228 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 -0.571103 1.020033 -0.513443 2 1 0 -0.159434 0.951948 -1.516447 3 1 0 -1.069115 1.985269 -0.457858 4 6 0 0.577687 1.020857 0.511578 5 1 0 1.077336 1.984698 0.454907 6 1 0 0.166900 0.954854 1.515267 7 6 0 -1.634878 -0.044121 -0.338085 8 1 0 -2.443869 0.025396 -1.045830 9 6 0 -1.668170 -0.992364 0.573142 10 1 0 -0.885499 -1.131883 1.291441 11 1 0 -2.482143 -1.690774 0.617480 12 6 0 1.658942 -1.002219 -0.568502 13 1 0 0.871437 -1.137139 -1.283369 14 1 0 2.475455 -1.697063 -0.623237 15 6 0 1.636761 -0.047532 0.337292 16 1 0 2.453497 0.026770 1.035749 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3048701 2.5893838 2.1593975 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 223.6922693773 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) = -231.687702765 A.U. after 11 cycles Convg = 0.1569D-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 0.000382431 0.000189995 -0.000433887 2 1 -0.000014671 -0.000072374 0.000085440 3 1 0.000157617 0.000002714 0.000113877 4 6 -0.000365383 -0.000446009 -0.000387011 5 1 0.000169319 0.000211486 0.000165624 6 1 0.000109887 -0.000082013 -0.000102196 7 6 0.000021228 0.000243545 0.000433383 8 1 0.000090736 0.000023313 -0.000080404 9 6 -0.000599871 -0.000564354 0.000466087 10 1 0.000051152 0.000561612 -0.000219062 11 1 0.000135401 -0.000027273 -0.000325139 12 6 0.000592112 0.000615995 0.000328879 13 1 -0.000220680 0.000007439 -0.000181678 14 1 -0.000199502 -0.000214262 -0.000283022 15 6 -0.000238997 -0.000312988 0.000487062 16 1 -0.000070779 -0.000136827 -0.000067950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615995 RMS 0.000295420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000638563 RMS 0.000200484 Search for a local minimum. Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Trust test= 7.81D-01 RLast= 1.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00132 0.00279 0.00539 0.01313 0.01610 Eigenvalues --- 0.02666 0.03117 0.03479 0.03992 0.04680 Eigenvalues --- 0.04953 0.05146 0.05363 0.08446 0.09936 Eigenvalues --- 0.10028 0.13222 0.13410 0.15448 0.15924 Eigenvalues --- 0.16010 0.16093 0.16218 0.19070 0.22167 Eigenvalues --- 0.23214 0.25833 0.28310 0.28833 0.33243 Eigenvalues --- 0.36867 0.37114 0.37202 0.37228 0.37233 Eigenvalues --- 0.37242 0.37273 0.37492 0.38291 0.42916 Eigenvalues --- 0.55890 0.640601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38633432D-05. Quartic linear search produced a step of -0.16948. Iteration 1 RMS(Cart)= 0.00839754 RMS(Int)= 0.00005161 Iteration 2 RMS(Cart)= 0.00005850 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05288 0.00010 0.00001 0.00014 0.00015 2.05302 R2 2.05519 0.00012 -0.00031 0.00073 0.00042 2.05561 R3 2.90943 -0.00015 0.00060 -0.00119 -0.00059 2.90884 R4 2.86267 -0.00011 0.00016 -0.00029 -0.00013 2.86253 R5 2.05438 0.00031 -0.00018 0.00100 0.00082 2.05519 R6 2.05320 0.00008 -0.00012 0.00033 0.00021 2.05340 R7 2.86184 0.00035 0.00056 0.00038 0.00094 2.86278 R8 2.03547 0.00002 -0.00012 0.00022 0.00010 2.03557 R9 2.48598 0.00046 -0.00004 0.00040 0.00036 2.48634 R10 2.02474 0.00041 -0.00016 0.00105 0.00090 2.02563 R11 2.02853 0.00013 0.00006 0.00013 0.00019 2.02872 R12 5.96099 -0.00017 -0.01732 0.03626 0.01895 5.97994 R13 2.02598 -0.00013 -0.00006 -0.00027 -0.00034 2.02564 R14 2.02871 0.00000 0.00003 -0.00008 -0.00004 2.02866 R15 2.48726 -0.00036 -0.00024 -0.00048 -0.00072 2.48653 R16 2.03567 -0.00008 0.00003 -0.00032 -0.00028 2.03538 A1 1.85078 -0.00012 0.00024 -0.00031 -0.00007 1.85071 A2 1.90919 0.00012 0.00001 -0.00072 -0.00071 1.90848 A3 1.90600 0.00018 -0.00066 -0.00001 -0.00067 1.90533 A4 1.88302 0.00030 0.00024 0.00165 0.00189 1.88491 A5 1.87129 0.00020 0.00067 0.00107 0.00174 1.87303 A6 2.03452 -0.00064 -0.00041 -0.00151 -0.00193 2.03259 A7 1.88463 0.00005 0.00005 -0.00015 -0.00010 1.88453 A8 1.91015 -0.00019 -0.00027 -0.00082 -0.00108 1.90907 A9 2.03176 0.00003 0.00032 0.00026 0.00057 2.03233 A10 1.85020 0.00004 0.00049 -0.00029 0.00019 1.85039 A11 1.87346 -0.00010 0.00014 -0.00113 -0.00100 1.87246 A12 1.90483 0.00017 -0.00067 0.00205 0.00137 1.90621 A13 1.98889 0.00004 0.00038 0.00025 0.00063 1.98952 A14 2.21969 -0.00012 -0.00022 -0.00063 -0.00086 2.21883 A15 2.07447 0.00008 -0.00016 0.00031 0.00014 2.07461 A16 2.14093 -0.00016 -0.00021 -0.00101 -0.00122 2.13970 A17 2.11388 0.00011 0.00035 0.00010 0.00045 2.11433 A18 2.02806 0.00006 -0.00009 0.00104 0.00094 2.02900 A19 2.02999 -0.00009 -0.00022 0.00009 -0.00014 2.02985 A20 2.13860 0.00003 0.00024 -0.00044 -0.00022 2.13838 A21 2.11458 0.00005 -0.00008 0.00030 0.00020 2.11478 A22 2.21767 0.00028 0.00075 -0.00047 0.00027 2.21793 A23 1.98990 -0.00008 -0.00023 0.00079 0.00056 1.99046 A24 2.07540 -0.00019 -0.00050 -0.00020 -0.00071 2.07469 D1 1.26605 0.00010 0.00305 -0.00928 -0.00623 1.25982 D2 -3.01063 0.00007 0.00351 -0.01014 -0.00662 -3.01726 D3 -0.84119 0.00017 0.00262 -0.00786 -0.00524 -0.84642 D4 -0.73978 0.00002 0.00264 -0.00943 -0.00679 -0.74657 D5 1.26673 -0.00001 0.00310 -0.01028 -0.00718 1.25954 D6 -2.84701 0.00008 0.00221 -0.00801 -0.00580 -2.85281 D7 -2.84480 -0.00005 0.00186 -0.01108 -0.00922 -2.85402 D8 -0.83829 -0.00007 0.00232 -0.01193 -0.00962 -0.84791 D9 1.33116 0.00002 0.00143 -0.00966 -0.00823 1.32293 D10 -1.02013 -0.00006 -0.00518 0.01047 0.00528 -1.01485 D11 2.13943 0.00007 -0.00482 0.01535 0.01052 2.14995 D12 0.97784 -0.00001 -0.00489 0.01066 0.00577 0.98361 D13 -2.14578 0.00013 -0.00452 0.01554 0.01101 -2.13477 D14 3.08909 0.00011 -0.00433 0.01262 0.00828 3.09737 D15 -0.03454 0.00024 -0.00397 0.01750 0.01353 -0.02101 D16 -0.04137 0.00006 -0.00816 0.01869 0.01053 -0.03084 D17 3.07732 0.00014 -0.00687 0.02479 0.01792 3.09524 D18 -2.15455 0.00005 -0.00853 0.01958 0.01105 -2.14350 D19 0.96415 0.00013 -0.00725 0.02569 0.01844 0.98258 D20 2.13080 -0.00002 -0.00884 0.01950 0.01066 2.14145 D21 -1.03369 0.00005 -0.00756 0.02560 0.01805 -1.01565 D22 -0.04478 0.00033 0.00128 0.00019 0.00147 -0.04331 D23 3.12502 -0.00035 -0.00171 -0.00571 -0.00742 3.11760 D24 3.11556 0.00047 0.00165 0.00529 0.00694 3.12250 D25 0.00218 -0.00021 -0.00134 -0.00062 -0.00196 0.00022 D26 -0.03766 -0.00017 -0.00119 -0.00038 -0.00157 -0.03923 D27 3.12783 -0.00025 -0.00253 -0.00676 -0.00929 3.11854 D28 3.11115 0.00039 0.00313 0.00908 0.01220 3.12335 D29 -0.00655 0.00031 0.00179 0.00269 0.00448 -0.00206 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.025056 0.001800 NO RMS Displacement 0.008398 0.001200 NO Predicted change in Energy=-1.425789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027939 -0.025636 -0.104589 2 1 0 0.014365 -0.207813 0.965605 3 1 0 1.000390 0.128410 -0.424093 4 6 0 -0.808287 1.274345 -0.370151 5 1 0 -0.183548 2.109658 -0.062345 6 1 0 -0.960200 1.391653 -1.439680 7 6 0 -0.534794 -1.271424 -0.801504 8 1 0 0.064890 -2.148135 -0.622418 9 6 0 -1.582113 -1.368830 -1.591913 10 1 0 -2.229419 -0.539564 -1.797640 11 1 0 -1.843257 -2.301423 -2.055144 12 6 0 -2.712755 0.543545 1.136131 13 1 0 -2.285897 -0.418990 1.336978 14 1 0 -3.654686 0.753669 1.606303 15 6 0 -2.137737 1.420469 0.341316 16 1 0 -2.629289 2.362261 0.163828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086413 0.000000 3 H 1.087783 1.736822 0.000000 4 C 1.539292 2.158193 2.141819 0.000000 5 H 2.141373 2.542936 2.336217 1.087562 0.000000 6 H 2.158770 3.048519 2.543838 1.086614 1.736598 7 C 1.514787 2.134366 2.111579 2.596499 3.478713 8 H 2.186725 2.507831 2.469241 3.541109 4.301651 9 C 2.536091 3.230727 3.205441 3.012953 4.049128 10 H 2.824369 3.574933 3.572742 2.710647 3.770307 11 H 3.504177 4.118117 4.080533 4.086133 5.116984 12 C 3.011908 2.833867 4.048960 2.535735 3.207171 13 H 2.707622 2.339598 3.768381 2.822234 3.573798 14 H 4.085066 3.846671 5.116951 3.504206 4.083123 15 C 2.596401 2.769943 3.478952 1.514917 2.111108 16 H 3.541345 3.773200 4.302361 2.187405 2.469132 6 7 8 9 10 6 H 0.000000 7 C 2.771321 0.000000 8 H 3.774762 1.077179 0.000000 9 C 2.833764 1.315717 2.063942 0.000000 10 H 2.338515 2.097537 3.038503 1.071920 0.000000 11 H 3.846739 2.084367 2.391072 1.073550 1.821971 12 C 3.228860 3.433956 4.248876 3.518203 3.164451 13 H 3.570116 2.892423 3.515021 3.158466 3.137444 14 H 4.116466 4.430831 5.217558 4.362241 3.910328 15 C 2.135268 3.334929 4.302939 3.438936 2.902631 16 H 2.509816 4.303771 5.312293 4.254438 3.525314 11 12 13 14 15 11 H 0.000000 12 C 4.362809 0.000000 13 H 3.904609 1.071923 0.000000 14 H 5.101084 1.073521 1.822429 0.000000 15 C 4.436465 1.315817 2.096879 2.084694 0.000000 16 H 5.224140 2.063994 3.038018 2.391599 1.077078 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 -0.573286 1.021510 -0.512683 2 1 0 -0.160478 0.958037 -1.515605 3 1 0 -1.075270 1.984799 -0.454725 4 6 0 0.575015 1.021165 0.512414 5 1 0 1.076614 1.984428 0.454838 6 1 0 0.162709 0.957271 1.515734 7 6 0 -1.631090 -0.049169 -0.341572 8 1 0 -2.437359 0.014054 -1.053082 9 6 0 -1.664691 -0.993227 0.574254 10 1 0 -0.886475 -1.121524 1.300155 11 1 0 -2.477038 -1.693582 0.620127 12 6 0 1.661393 -0.996962 -0.572437 13 1 0 0.878862 -1.126230 -1.293515 14 1 0 2.471417 -1.699957 -0.618346 15 6 0 1.633602 -0.048596 0.339267 16 1 0 2.441358 0.014375 1.048959 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2977375 2.5924802 2.1640596 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 223.7341469684 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) = -231.687713507 A.U. after 9 cycles Convg = 0.8183D-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 -0.000032535 -0.000004670 0.000179734 2 1 0.000077404 -0.000066328 0.000065653 3 1 -0.000084992 0.000006455 0.000038542 4 6 0.000077204 0.000198884 -0.000031585 5 1 0.000124074 0.000035888 -0.000048612 6 1 -0.000115976 0.000048763 0.000097618 7 6 0.000213692 0.000124820 -0.000130927 8 1 -0.000028453 0.000017825 0.000053389 9 6 -0.000193470 -0.000118387 0.000097040 10 1 0.000025286 0.000064847 -0.000013793 11 1 -0.000027453 0.000012518 -0.000051748 12 6 -0.000003781 -0.000041931 -0.000202959 13 1 -0.000031903 -0.000002816 0.000135956 14 1 0.000054244 0.000004817 0.000145860 15 6 -0.000194919 -0.000406858 -0.000405959 16 1 0.000141577 0.000126174 0.000071791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406858 RMS 0.000128757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000206206 RMS 0.000079444 Search for a local minimum. Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Trust test= 7.53D-01 RLast= 5.58D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00267 0.00546 0.01491 0.01640 Eigenvalues --- 0.02669 0.03158 0.03643 0.03998 0.04748 Eigenvalues --- 0.05142 0.05250 0.05401 0.08059 0.09946 Eigenvalues --- 0.10000 0.13225 0.14012 0.15324 0.15930 Eigenvalues --- 0.16007 0.16199 0.16213 0.19038 0.22086 Eigenvalues --- 0.22485 0.25754 0.28289 0.28791 0.33339 Eigenvalues --- 0.36891 0.37053 0.37204 0.37232 0.37235 Eigenvalues --- 0.37270 0.37291 0.37379 0.38251 0.42428 Eigenvalues --- 0.54682 0.639831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.83909521D-06. Quartic linear search produced a step of -0.19495. Iteration 1 RMS(Cart)= 0.00164391 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05302 0.00008 -0.00003 0.00019 0.00016 2.05318 R2 2.05561 -0.00009 -0.00008 -0.00014 -0.00022 2.05539 R3 2.90884 0.00000 0.00012 -0.00008 0.00004 2.90888 R4 2.86253 0.00000 0.00003 -0.00005 -0.00002 2.86251 R5 2.05519 0.00009 -0.00016 0.00039 0.00023 2.05543 R6 2.05340 -0.00007 -0.00004 -0.00012 -0.00016 2.05325 R7 2.86278 -0.00007 -0.00018 0.00013 -0.00005 2.86272 R8 2.03557 -0.00002 -0.00002 -0.00004 -0.00006 2.03552 R9 2.48634 0.00018 -0.00007 0.00031 0.00024 2.48658 R10 2.02563 0.00002 -0.00018 0.00016 -0.00002 2.02562 R11 2.02872 0.00002 -0.00004 0.00004 0.00000 2.02872 R12 5.97994 -0.00009 -0.00369 -0.00538 -0.00907 5.97087 R13 2.02564 0.00002 0.00007 -0.00006 0.00001 2.02565 R14 2.02866 0.00002 0.00001 0.00002 0.00003 2.02869 R15 2.48653 0.00010 0.00014 -0.00009 0.00005 2.48658 R16 2.03538 0.00003 0.00006 -0.00001 0.00005 2.03543 A1 1.85071 -0.00004 0.00001 -0.00027 -0.00025 1.85045 A2 1.90848 0.00010 0.00014 0.00072 0.00086 1.90934 A3 1.90533 0.00003 0.00013 0.00007 0.00021 1.90553 A4 1.88491 0.00002 -0.00037 0.00024 -0.00013 1.88478 A5 1.87303 0.00004 -0.00034 0.00052 0.00018 1.87321 A6 2.03259 -0.00015 0.00038 -0.00122 -0.00085 2.03175 A7 1.88453 -0.00001 0.00002 0.00010 0.00012 1.88465 A8 1.90907 0.00015 0.00021 0.00010 0.00031 1.90938 A9 2.03233 -0.00018 -0.00011 -0.00032 -0.00044 2.03190 A10 1.85039 -0.00004 -0.00004 0.00003 0.00000 1.85039 A11 1.87246 0.00014 0.00019 0.00052 0.00071 1.87317 A12 1.90621 -0.00006 -0.00027 -0.00039 -0.00065 1.90555 A13 1.98952 -0.00004 -0.00012 0.00030 0.00018 1.98970 A14 2.21883 0.00003 0.00017 -0.00042 -0.00025 2.21858 A15 2.07461 0.00001 -0.00003 0.00016 0.00013 2.07475 A16 2.13970 -0.00002 0.00024 -0.00059 -0.00035 2.13936 A17 2.11433 0.00006 -0.00009 0.00042 0.00033 2.11466 A18 2.02900 -0.00004 -0.00018 0.00023 0.00004 2.02905 A19 2.02985 -0.00011 0.00003 -0.00056 -0.00053 2.02932 A20 2.13838 0.00010 0.00004 0.00043 0.00048 2.13886 A21 2.11478 0.00001 -0.00004 0.00012 0.00009 2.11486 A22 2.21793 0.00014 -0.00005 0.00048 0.00043 2.21836 A23 1.99046 -0.00017 -0.00011 -0.00051 -0.00062 1.98984 A24 2.07469 0.00003 0.00014 -0.00004 0.00009 2.07479 D1 1.25982 0.00002 0.00121 -0.00116 0.00005 1.25987 D2 -3.01726 0.00006 0.00129 -0.00101 0.00028 -3.01698 D3 -0.84642 -0.00003 0.00102 -0.00170 -0.00068 -0.84711 D4 -0.74657 0.00001 0.00132 -0.00135 -0.00002 -0.74659 D5 1.25954 0.00004 0.00140 -0.00120 0.00020 1.25974 D6 -2.85281 -0.00005 0.00113 -0.00189 -0.00076 -2.85357 D7 -2.85402 0.00004 0.00180 -0.00139 0.00041 -2.85361 D8 -0.84791 0.00007 0.00187 -0.00124 0.00063 -0.84727 D9 1.32293 -0.00001 0.00160 -0.00193 -0.00033 1.32260 D10 -1.01485 0.00006 -0.00103 0.00042 -0.00061 -1.01546 D11 2.14995 0.00002 -0.00205 -0.00219 -0.00424 2.14571 D12 0.98361 0.00005 -0.00112 0.00041 -0.00071 0.98290 D13 -2.13477 0.00001 -0.00215 -0.00220 -0.00434 -2.13911 D14 3.09737 0.00001 -0.00161 0.00031 -0.00130 3.09607 D15 -0.02101 -0.00003 -0.00264 -0.00230 -0.00493 -0.02594 D16 -0.03084 0.00007 -0.00205 0.00559 0.00353 -0.02731 D17 3.09524 -0.00008 -0.00349 0.00056 -0.00293 3.09231 D18 -2.14350 0.00010 -0.00215 0.00527 0.00311 -2.14039 D19 0.98258 -0.00006 -0.00359 0.00024 -0.00335 0.97923 D20 2.14145 0.00010 -0.00208 0.00515 0.00307 2.14452 D21 -1.01565 -0.00006 -0.00352 0.00012 -0.00339 -1.01904 D22 -0.04331 0.00011 -0.00029 0.00328 0.00299 -0.04032 D23 3.11760 0.00000 0.00145 -0.00015 0.00130 3.11889 D24 3.12250 0.00007 -0.00135 0.00056 -0.00079 3.12170 D25 0.00022 -0.00005 0.00038 -0.00287 -0.00249 -0.00227 D26 -0.03923 0.00000 0.00031 -0.00304 -0.00274 -0.04197 D27 3.11854 0.00016 0.00181 0.00220 0.00401 3.12255 D28 3.12335 -0.00021 -0.00238 -0.00240 -0.00478 3.11857 D29 -0.00206 -0.00004 -0.00087 0.00284 0.00197 -0.00010 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.006222 0.001800 NO RMS Displacement 0.001643 0.001200 NO Predicted change in Energy=-2.589669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027520 -0.025638 -0.104083 2 1 0 0.013938 -0.208581 0.966100 3 1 0 1.001012 0.128843 -0.422321 4 6 0 -0.807973 1.274091 -0.370688 5 1 0 -0.183927 2.109804 -0.062128 6 1 0 -0.958923 1.391467 -1.440261 7 6 0 -0.533684 -1.270819 -0.802556 8 1 0 0.066098 -2.147601 -0.624331 9 6 0 -1.583029 -1.368199 -1.590487 10 1 0 -2.230641 -0.538722 -1.794347 11 1 0 -1.844673 -2.300249 -2.054533 12 6 0 -2.713109 0.542818 1.134966 13 1 0 -2.286141 -0.419315 1.337507 14 1 0 -3.654109 0.753911 1.606600 15 6 0 -2.138717 1.418775 0.338589 16 1 0 -2.628880 2.361611 0.162659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086498 0.000000 3 H 1.087667 1.736630 0.000000 4 C 1.539312 2.158901 2.141655 0.000000 5 H 2.141574 2.543878 2.336242 1.087686 0.000000 6 H 2.158952 3.049129 2.543967 1.086531 1.736629 7 C 1.514774 2.134568 2.111617 2.595826 3.478387 8 H 2.186812 2.508384 2.469225 3.540665 4.301637 9 C 2.536035 3.229730 3.206715 3.011697 4.048441 10 H 2.823826 3.573122 3.573749 2.708705 3.768861 11 H 3.504306 4.117491 4.081977 4.084849 5.116281 12 C 3.011773 2.833708 4.048607 2.536000 3.207061 13 H 2.708234 2.339383 3.768667 2.823213 3.574175 14 H 4.084885 3.845933 5.116384 3.504389 4.082311 15 C 2.596044 2.770556 3.478622 1.514888 2.111706 16 H 3.540789 3.773048 4.301578 2.186975 2.468143 6 7 8 9 10 6 H 0.000000 7 C 2.770427 0.000000 8 H 3.773779 1.077148 0.000000 9 C 2.833343 1.315844 2.064109 0.000000 10 H 2.338434 2.097446 3.038493 1.071910 0.000000 11 H 3.845861 2.084674 2.391616 1.073552 1.821989 12 C 3.229422 3.434118 4.249409 3.515275 3.159650 13 H 3.571615 2.894138 3.516932 3.157197 3.134621 14 H 4.117507 4.431774 5.218790 4.360514 3.906866 15 C 2.134706 3.333506 4.302030 3.434726 2.896491 16 H 2.509838 4.303027 5.311804 4.251918 3.521421 11 12 13 14 15 11 H 0.000000 12 C 4.360060 0.000000 13 H 3.903684 1.071926 0.000000 14 H 5.099593 1.073536 1.822144 0.000000 15 C 4.432227 1.315843 2.097176 2.084780 0.000000 16 H 5.221481 2.064094 3.038304 2.391811 1.077103 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 -0.573928 1.021755 -0.512806 2 1 0 -0.161681 0.957938 -1.516029 3 1 0 -1.075757 1.985011 -0.455147 4 6 0 0.574108 1.021651 0.512618 5 1 0 1.075908 1.984945 0.454996 6 1 0 0.161875 0.957843 1.515884 7 6 0 -1.631488 -0.048928 -0.340329 8 1 0 -2.438649 0.014024 -1.050805 9 6 0 -1.661755 -0.995158 0.573551 10 1 0 -0.881868 -1.123323 1.297666 11 1 0 -2.473342 -1.696325 0.620522 12 6 0 1.661257 -0.995939 -0.573076 13 1 0 0.879667 -1.125216 -1.295179 14 1 0 2.472892 -1.696982 -0.620695 15 6 0 1.631830 -0.049030 0.340127 16 1 0 2.440809 0.015987 1.048277 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2954112 2.5951097 2.1654528 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 223.7574140777 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) = -231.687715916 A.U. after 8 cycles Convg = 0.9144D-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 0.000002472 0.000014963 -0.000018743 2 1 -0.000004890 -0.000019225 0.000003048 3 1 -0.000002384 0.000007377 0.000003882 4 6 -0.000003777 0.000055987 -0.000031025 5 1 -0.000019326 -0.000010351 -0.000005064 6 1 -0.000011119 0.000006398 0.000014088 7 6 -0.000099100 -0.000029165 0.000068914 8 1 0.000035401 0.000018924 -0.000032359 9 6 0.000064082 -0.000027313 0.000011340 10 1 -0.000009963 0.000028888 0.000002006 11 1 -0.000018739 -0.000001801 -0.000007800 12 6 -0.000007603 -0.000021192 -0.000155927 13 1 -0.000013332 -0.000014449 0.000041235 14 1 0.000006331 0.000001748 0.000042571 15 6 0.000097417 -0.000021372 0.000133238 16 1 -0.000015470 0.000010583 -0.000069404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155927 RMS 0.000043800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055524 RMS 0.000019854 Search for a local minimum. Step number 15 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 Trust test= 9.30D-01 RLast= 1.68D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00148 0.00247 0.00544 0.01578 0.02047 Eigenvalues --- 0.02689 0.03159 0.03701 0.03995 0.04716 Eigenvalues --- 0.05108 0.05153 0.05316 0.07940 0.09927 Eigenvalues --- 0.09963 0.13229 0.13833 0.15164 0.15805 Eigenvalues --- 0.15994 0.16025 0.16201 0.19076 0.21946 Eigenvalues --- 0.22235 0.25621 0.28295 0.28838 0.33351 Eigenvalues --- 0.36889 0.37009 0.37206 0.37228 0.37236 Eigenvalues --- 0.37249 0.37313 0.37419 0.38262 0.42018 Eigenvalues --- 0.54680 0.639691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.65127900D-07. Quartic linear search produced a step of -0.06488. Iteration 1 RMS(Cart)= 0.00135011 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05318 0.00001 -0.00001 0.00007 0.00006 2.05324 R2 2.05539 0.00000 0.00001 -0.00006 -0.00005 2.05535 R3 2.90888 0.00000 0.00000 0.00005 0.00005 2.90892 R4 2.86251 0.00001 0.00000 0.00004 0.00005 2.86255 R5 2.05543 -0.00002 -0.00002 0.00000 -0.00002 2.05541 R6 2.05325 -0.00001 0.00001 -0.00005 -0.00004 2.05321 R7 2.86272 -0.00006 0.00000 -0.00023 -0.00023 2.86250 R8 2.03552 0.00000 0.00000 -0.00002 -0.00001 2.03550 R9 2.48658 -0.00002 -0.00002 0.00000 -0.00001 2.48657 R10 2.02562 0.00002 0.00000 0.00006 0.00006 2.02568 R11 2.02872 0.00001 0.00000 0.00002 0.00002 2.02874 R12 5.97087 -0.00002 0.00059 -0.00736 -0.00678 5.96410 R13 2.02565 0.00002 0.00000 0.00005 0.00005 2.02569 R14 2.02869 0.00001 0.00000 0.00005 0.00004 2.02873 R15 2.48658 -0.00001 0.00000 -0.00002 -0.00002 2.48656 R16 2.03543 0.00003 0.00000 0.00009 0.00008 2.03551 A1 1.85045 0.00000 0.00002 -0.00006 -0.00004 1.85041 A2 1.90934 0.00001 -0.00006 0.00028 0.00022 1.90956 A3 1.90553 -0.00002 -0.00001 -0.00010 -0.00012 1.90542 A4 1.88478 -0.00001 0.00001 -0.00017 -0.00016 1.88462 A5 1.87321 0.00000 -0.00001 0.00008 0.00007 1.87327 A6 2.03175 0.00002 0.00005 -0.00003 0.00002 2.03177 A7 1.88465 0.00002 -0.00001 0.00015 0.00014 1.88479 A8 1.90938 0.00002 -0.00002 0.00014 0.00012 1.90949 A9 2.03190 -0.00005 0.00003 -0.00018 -0.00015 2.03175 A10 1.85039 -0.00001 0.00000 0.00003 0.00003 1.85042 A11 1.87317 0.00001 -0.00005 0.00013 0.00008 1.87326 A12 1.90555 0.00000 0.00004 -0.00024 -0.00020 1.90535 A13 1.98970 -0.00002 -0.00001 -0.00011 -0.00012 1.98958 A14 2.21858 0.00001 0.00002 0.00001 0.00003 2.21861 A15 2.07475 0.00001 -0.00001 0.00008 0.00007 2.07482 A16 2.13936 -0.00001 0.00002 -0.00025 -0.00023 2.13913 A17 2.11466 0.00002 -0.00002 0.00024 0.00021 2.11487 A18 2.02905 -0.00001 0.00000 0.00002 0.00001 2.02906 A19 2.02932 -0.00004 0.00003 -0.00034 -0.00030 2.02902 A20 2.13886 0.00004 -0.00003 0.00036 0.00033 2.13918 A21 2.11486 0.00000 -0.00001 0.00000 0.00000 2.11486 A22 2.21836 0.00003 -0.00003 0.00030 0.00028 2.21864 A23 1.98984 -0.00005 0.00004 -0.00045 -0.00041 1.98943 A24 2.07479 0.00002 -0.00001 0.00017 0.00017 2.07495 D1 1.25987 0.00000 0.00000 0.00025 0.00025 1.26012 D2 -3.01698 0.00001 -0.00002 0.00044 0.00042 -3.01656 D3 -0.84711 0.00000 0.00004 0.00009 0.00013 -0.84697 D4 -0.74659 0.00000 0.00000 0.00027 0.00027 -0.74632 D5 1.25974 0.00001 -0.00001 0.00046 0.00044 1.26019 D6 -2.85357 0.00000 0.00005 0.00011 0.00016 -2.85341 D7 -2.85361 -0.00001 -0.00003 0.00032 0.00029 -2.85332 D8 -0.84727 0.00000 -0.00004 0.00051 0.00047 -0.84681 D9 1.32260 -0.00001 0.00002 0.00016 0.00018 1.32278 D10 -1.01546 -0.00001 0.00004 -0.00326 -0.00322 -1.01868 D11 2.14571 0.00002 0.00028 -0.00233 -0.00205 2.14366 D12 0.98290 -0.00002 0.00005 -0.00334 -0.00329 0.97960 D13 -2.13911 0.00001 0.00028 -0.00241 -0.00213 -2.14124 D14 3.09607 -0.00002 0.00008 -0.00352 -0.00344 3.09263 D15 -0.02594 0.00001 0.00032 -0.00259 -0.00227 -0.02821 D16 -0.02731 -0.00001 -0.00023 0.00010 -0.00013 -0.02743 D17 3.09231 0.00002 0.00019 0.00141 0.00160 3.09391 D18 -2.14039 -0.00002 -0.00020 -0.00007 -0.00027 -2.14066 D19 0.97923 0.00002 0.00022 0.00124 0.00145 0.98069 D20 2.14452 -0.00001 -0.00020 -0.00005 -0.00025 2.14427 D21 -1.01904 0.00002 0.00022 0.00125 0.00147 -1.01757 D22 -0.04032 0.00000 -0.00019 -0.00023 -0.00043 -0.04075 D23 3.11889 -0.00001 -0.00008 -0.00054 -0.00063 3.11827 D24 3.12170 0.00003 0.00005 0.00074 0.00079 3.12249 D25 -0.00227 0.00002 0.00016 0.00043 0.00059 -0.00168 D26 -0.04197 0.00003 0.00018 0.00119 0.00137 -0.04060 D27 3.12255 0.00000 -0.00026 -0.00017 -0.00043 3.12212 D28 3.11857 -0.00002 0.00031 -0.00049 -0.00018 3.11839 D29 -0.00010 -0.00005 -0.00013 -0.00184 -0.00197 -0.00207 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005914 0.001800 NO RMS Displacement 0.001350 0.001200 NO Predicted change in Energy=-2.941720D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027433 -0.025785 -0.103816 2 1 0 0.013611 -0.209187 0.966334 3 1 0 1.001218 0.128777 -0.421548 4 6 0 -0.807566 1.274151 -0.370495 5 1 0 -0.183549 2.109794 -0.061721 6 1 0 -0.958417 1.391687 -1.440045 7 6 0 -0.533406 -1.270749 -0.802865 8 1 0 0.068134 -2.146830 -0.627171 9 6 0 -1.583709 -1.368338 -1.589481 10 1 0 -2.232471 -0.539201 -1.791218 11 1 0 -1.844957 -2.299949 -2.054654 12 6 0 -2.713429 0.542816 1.134301 13 1 0 -2.286524 -0.419131 1.337989 14 1 0 -3.654499 0.754197 1.605720 15 6 0 -2.138407 1.418742 0.338363 16 1 0 -2.628872 2.361202 0.160993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086527 0.000000 3 H 1.087642 1.736606 0.000000 4 C 1.539336 2.159105 2.141538 0.000000 5 H 2.141691 2.544296 2.336146 1.087676 0.000000 6 H 2.159043 3.049311 2.544101 1.086512 1.736627 7 C 1.514799 2.134528 2.111669 2.595886 3.478472 8 H 2.186749 2.509321 2.468059 3.540599 4.301387 9 C 2.536069 3.229126 3.207377 3.011822 4.048691 10 H 2.823671 3.571819 3.574764 2.708700 3.769140 11 H 3.504424 4.117272 4.082457 4.084943 5.116433 12 C 3.011779 2.833808 4.048542 2.536055 3.207208 13 H 2.708692 2.339407 3.769007 2.823727 3.574514 14 H 4.084910 3.846031 5.116313 3.504398 4.082339 15 C 2.595841 2.770502 3.478321 1.514769 2.111656 16 H 3.540525 3.773353 4.301236 2.186622 2.468281 6 7 8 9 10 6 H 0.000000 7 C 2.770416 0.000000 8 H 3.773020 1.077142 0.000000 9 C 2.833913 1.315836 2.064140 0.000000 10 H 2.339844 2.097339 3.038463 1.071941 0.000000 11 H 3.846021 2.084801 2.391875 1.073562 1.822032 12 C 3.229227 3.434259 4.251361 3.513939 3.156064 13 H 3.572170 2.895157 3.520115 3.156743 3.131976 14 H 4.117272 4.432033 5.221087 4.359202 3.903105 15 C 2.134442 3.333436 4.302835 3.433962 2.894393 16 H 2.508725 4.302450 5.312005 4.250412 3.518608 11 12 13 14 15 11 H 0.000000 12 C 4.359471 0.000000 13 H 3.904162 1.071951 0.000000 14 H 5.099077 1.073559 1.822014 0.000000 15 C 4.431852 1.315832 2.097371 2.084789 0.000000 16 H 5.220148 2.064221 3.038548 2.391989 1.077148 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 0.574162 1.021885 0.512566 2 1 0 0.162348 0.957879 1.515987 3 1 0 1.075795 1.985212 0.454854 4 6 0 -0.574119 1.021904 -0.512621 5 1 0 -1.075885 1.985205 -0.455008 6 1 0 -0.162244 0.957862 -1.515999 7 6 0 1.631802 -0.048683 0.339659 8 1 0 2.440743 0.016326 1.047914 9 6 0 1.660780 -0.996180 -0.572939 10 1 0 0.879318 -1.125703 -1.295157 11 1 0 2.472732 -1.696871 -0.620918 12 6 0 -1.660991 -0.995844 0.573187 13 1 0 -0.879991 -1.124898 1.296002 14 1 0 -2.472809 -1.696701 0.620942 15 6 0 -1.631651 -0.048743 -0.339804 16 1 0 -2.439909 0.015652 -1.048902 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2947473 2.5960201 2.1654866 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 223.7624438687 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) = -231.687716131 A.U. after 14 cycles Convg = 0.9087D-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 0.000003435 0.000017270 -0.000012141 2 1 -0.000011410 0.000013206 -0.000005828 3 1 0.000010122 -0.000017564 -0.000006272 4 6 0.000008437 -0.000013705 0.000025893 5 1 -0.000010012 -0.000011776 0.000003017 6 1 0.000007180 -0.000013700 -0.000005216 7 6 -0.000004326 -0.000006554 -0.000028965 8 1 -0.000001022 -0.000004398 0.000011257 9 6 0.000032228 0.000019227 0.000001512 10 1 -0.000008811 0.000000641 0.000005064 11 1 -0.000007926 -0.000002712 0.000012586 12 6 0.000028150 0.000024822 0.000010740 13 1 0.000001841 0.000001006 -0.000005221 14 1 -0.000010397 -0.000006394 -0.000014661 15 6 -0.000029586 -0.000002085 -0.000017642 16 1 -0.000007901 0.000002715 0.000025877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032228 RMS 0.000013942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031408 RMS 0.000010507 Search for a local minimum. Step number 16 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 Trust test= 7.33D-01 RLast= 1.04D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00145 0.00248 0.00537 0.01567 0.02227 Eigenvalues --- 0.02847 0.03153 0.03772 0.03998 0.04733 Eigenvalues --- 0.05057 0.05223 0.05323 0.08022 0.09896 Eigenvalues --- 0.10009 0.13582 0.14396 0.14941 0.15866 Eigenvalues --- 0.15982 0.16113 0.16366 0.19288 0.22066 Eigenvalues --- 0.22240 0.25676 0.28299 0.29053 0.33432 Eigenvalues --- 0.36857 0.37004 0.37209 0.37222 0.37240 Eigenvalues --- 0.37243 0.37326 0.37542 0.38261 0.41928 Eigenvalues --- 0.54984 0.639561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.18162752D-08. Quartic linear search produced a step of -0.21092. Iteration 1 RMS(Cart)= 0.00036520 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05324 -0.00001 -0.00001 -0.00001 -0.00002 2.05322 R2 2.05535 0.00001 0.00001 0.00000 0.00001 2.05536 R3 2.90892 -0.00001 -0.00001 0.00000 -0.00001 2.90891 R4 2.86255 -0.00001 -0.00001 0.00000 -0.00001 2.86255 R5 2.05541 -0.00001 0.00000 -0.00005 -0.00004 2.05537 R6 2.05321 0.00000 0.00001 -0.00001 0.00000 2.05321 R7 2.86250 0.00002 0.00005 0.00003 0.00008 2.86258 R8 2.03550 0.00000 0.00000 0.00001 0.00001 2.03551 R9 2.48657 -0.00002 0.00000 -0.00004 -0.00003 2.48654 R10 2.02568 0.00000 -0.00001 0.00002 0.00000 2.02568 R11 2.02874 0.00000 0.00000 0.00001 0.00001 2.02875 R12 5.96410 -0.00001 0.00143 -0.00213 -0.00070 5.96340 R13 2.02569 0.00000 -0.00001 0.00000 -0.00001 2.02568 R14 2.02873 0.00000 -0.00001 0.00001 0.00000 2.02874 R15 2.48656 -0.00002 0.00000 -0.00002 -0.00001 2.48655 R16 2.03551 0.00000 -0.00002 0.00002 0.00001 2.03552 A1 1.85041 0.00000 0.00001 0.00006 0.00007 1.85048 A2 1.90956 -0.00002 -0.00005 -0.00013 -0.00017 1.90939 A3 1.90542 0.00001 0.00002 -0.00008 -0.00005 1.90537 A4 1.88462 0.00002 0.00003 0.00017 0.00020 1.88482 A5 1.87327 -0.00001 -0.00001 0.00000 -0.00001 1.87326 A6 2.03177 0.00000 0.00000 -0.00002 -0.00002 2.03175 A7 1.88479 0.00000 -0.00003 0.00003 0.00000 1.88479 A8 1.90949 -0.00002 -0.00002 -0.00010 -0.00012 1.90937 A9 2.03175 0.00001 0.00003 0.00002 0.00006 2.03180 A10 1.85042 0.00001 -0.00001 0.00009 0.00008 1.85050 A11 1.87326 -0.00001 -0.00002 -0.00001 -0.00002 1.87323 A12 1.90535 0.00001 0.00004 -0.00003 0.00001 1.90537 A13 1.98958 0.00000 0.00002 0.00003 0.00005 1.98963 A14 2.21861 -0.00001 -0.00001 -0.00008 -0.00008 2.21853 A15 2.07482 0.00001 -0.00001 0.00005 0.00004 2.07485 A16 2.13913 0.00001 0.00005 -0.00003 0.00002 2.13915 A17 2.11487 0.00000 -0.00005 0.00004 -0.00001 2.11486 A18 2.02906 0.00000 0.00000 -0.00001 -0.00001 2.02905 A19 2.02902 0.00000 0.00006 -0.00005 0.00001 2.02903 A20 2.13918 -0.00001 -0.00007 0.00005 -0.00002 2.13916 A21 2.11486 0.00000 0.00000 0.00000 0.00000 2.11486 A22 2.21864 -0.00002 -0.00006 -0.00003 -0.00008 2.21855 A23 1.98943 0.00003 0.00009 0.00007 0.00016 1.98959 A24 2.07495 -0.00001 -0.00003 -0.00005 -0.00008 2.07487 D1 1.26012 0.00000 -0.00005 -0.00004 -0.00009 1.26003 D2 -3.01656 0.00000 -0.00009 0.00003 -0.00006 -3.01662 D3 -0.84697 0.00000 -0.00003 -0.00007 -0.00010 -0.84707 D4 -0.74632 0.00000 -0.00006 -0.00014 -0.00020 -0.74652 D5 1.26019 0.00000 -0.00009 -0.00007 -0.00016 1.26002 D6 -2.85341 0.00000 -0.00003 -0.00017 -0.00020 -2.85362 D7 -2.85332 0.00000 -0.00006 -0.00026 -0.00032 -2.85363 D8 -0.84681 0.00000 -0.00010 -0.00019 -0.00029 -0.84709 D9 1.32278 0.00000 -0.00004 -0.00029 -0.00033 1.32245 D10 -1.01868 0.00000 0.00068 -0.00029 0.00039 -1.01830 D11 2.14366 -0.00001 0.00043 -0.00037 0.00007 2.14373 D12 0.97960 0.00000 0.00069 -0.00025 0.00044 0.98004 D13 -2.14124 -0.00001 0.00045 -0.00033 0.00012 -2.14112 D14 3.09263 0.00002 0.00073 -0.00005 0.00068 3.09331 D15 -0.02821 0.00001 0.00048 -0.00012 0.00036 -0.02786 D16 -0.02743 0.00001 0.00003 -0.00023 -0.00020 -0.02763 D17 3.09391 0.00000 -0.00034 -0.00011 -0.00045 3.09346 D18 -2.14066 0.00000 0.00006 -0.00028 -0.00022 -2.14088 D19 0.98069 0.00000 -0.00031 -0.00016 -0.00047 0.98022 D20 2.14427 0.00000 0.00005 -0.00036 -0.00031 2.14396 D21 -1.01757 -0.00001 -0.00031 -0.00025 -0.00056 -1.01813 D22 -0.04075 0.00000 0.00009 -0.00001 0.00008 -0.04067 D23 3.11827 0.00002 0.00013 0.00030 0.00043 3.11870 D24 3.12249 -0.00001 -0.00017 -0.00009 -0.00026 3.12224 D25 -0.00168 0.00001 -0.00013 0.00022 0.00009 -0.00158 D26 -0.04060 -0.00001 -0.00029 0.00017 -0.00012 -0.04072 D27 3.12212 0.00000 0.00009 0.00005 0.00014 3.12226 D28 3.11839 0.00001 0.00004 0.00014 0.00018 3.11857 D29 -0.00207 0.00002 0.00042 0.00002 0.00044 -0.00163 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001154 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-3.749870D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5393 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0865 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0771 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3158 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0719 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0736 -DE/DX = 0.0 ! ! R12 R(10,12) 3.1561 -DE/DX = 0.0 ! ! R13 R(12,13) 1.072 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0736 -DE/DX = 0.0 ! ! R15 R(12,15) 1.3158 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0771 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0208 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4097 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1725 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9806 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.3306 -DE/DX = 0.0 ! ! A6 A(4,1,7) 116.4119 -DE/DX = 0.0 ! ! A7 A(1,4,5) 107.9905 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4058 -DE/DX = 0.0 ! ! A9 A(1,4,15) 116.4105 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0213 -DE/DX = 0.0 ! ! A11 A(5,4,15) 107.3297 -DE/DX = 0.0 ! ! A12 A(6,4,15) 109.1687 -DE/DX = 0.0 ! ! A13 A(1,7,8) 113.9945 -DE/DX = 0.0 ! ! A14 A(1,7,9) 127.117 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.8783 -DE/DX = 0.0 ! ! A16 A(7,9,10) 122.5632 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.1732 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2566 -DE/DX = 0.0 ! ! A19 A(13,12,14) 116.2542 -DE/DX = 0.0 ! ! A20 A(13,12,15) 122.5661 -DE/DX = 0.0 ! ! A21 A(14,12,15) 121.1727 -DE/DX = 0.0 ! ! A22 A(4,15,12) 127.1186 -DE/DX = 0.0 ! ! A23 A(4,15,16) 113.9857 -DE/DX = 0.0 ! ! A24 A(12,15,16) 118.8859 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 72.1994 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -172.8362 -DE/DX = 0.0 ! ! D3 D(2,1,4,15) -48.5279 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -42.7612 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 72.2033 -DE/DX = 0.0 ! ! D6 D(3,1,4,15) -163.4884 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -163.4829 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -48.5184 -DE/DX = 0.0 ! ! D9 D(7,1,4,15) 75.7898 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -58.3663 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 122.8226 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 56.1271 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -122.6841 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 177.1946 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -1.6165 -DE/DX = 0.0 ! ! D16 D(1,4,15,12) -1.5719 -DE/DX = 0.0 ! ! D17 D(1,4,15,16) 177.2679 -DE/DX = 0.0 ! ! D18 D(5,4,15,12) -122.6506 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) 56.1892 -DE/DX = 0.0 ! ! D20 D(6,4,15,12) 122.8577 -DE/DX = 0.0 ! ! D21 D(6,4,15,16) -58.3025 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -2.3346 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 178.6636 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 178.9058 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -0.0961 -DE/DX = 0.0 ! ! D26 D(13,12,15,4) -2.3263 -DE/DX = 0.0 ! ! D27 D(13,12,15,16) 178.8843 -DE/DX = 0.0 ! ! D28 D(14,12,15,4) 178.6708 -DE/DX = 0.0 ! ! D29 D(14,12,15,16) -0.1186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027433 -0.025785 -0.103816 2 1 0 0.013611 -0.209187 0.966334 3 1 0 1.001218 0.128777 -0.421548 4 6 0 -0.807566 1.274151 -0.370495 5 1 0 -0.183549 2.109794 -0.061721 6 1 0 -0.958417 1.391687 -1.440045 7 6 0 -0.533406 -1.270749 -0.802865 8 1 0 0.068134 -2.146830 -0.627171 9 6 0 -1.583709 -1.368338 -1.589481 10 1 0 -2.232471 -0.539201 -1.791218 11 1 0 -1.844957 -2.299949 -2.054654 12 6 0 -2.713429 0.542816 1.134301 13 1 0 -2.286524 -0.419131 1.337989 14 1 0 -3.654499 0.754197 1.605720 15 6 0 -2.138407 1.418742 0.338363 16 1 0 -2.628872 2.361202 0.160993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086527 0.000000 3 H 1.087642 1.736606 0.000000 4 C 1.539336 2.159105 2.141538 0.000000 5 H 2.141691 2.544296 2.336146 1.087676 0.000000 6 H 2.159043 3.049311 2.544101 1.086512 1.736627 7 C 1.514799 2.134528 2.111669 2.595886 3.478472 8 H 2.186749 2.509321 2.468059 3.540599 4.301387 9 C 2.536069 3.229126 3.207377 3.011822 4.048691 10 H 2.823671 3.571819 3.574764 2.708700 3.769140 11 H 3.504424 4.117272 4.082457 4.084943 5.116433 12 C 3.011779 2.833808 4.048542 2.536055 3.207208 13 H 2.708692 2.339407 3.769007 2.823727 3.574514 14 H 4.084910 3.846031 5.116313 3.504398 4.082339 15 C 2.595841 2.770502 3.478321 1.514769 2.111656 16 H 3.540525 3.773353 4.301236 2.186622 2.468281 6 7 8 9 10 6 H 0.000000 7 C 2.770416 0.000000 8 H 3.773020 1.077142 0.000000 9 C 2.833913 1.315836 2.064140 0.000000 10 H 2.339844 2.097339 3.038463 1.071941 0.000000 11 H 3.846021 2.084801 2.391875 1.073562 1.822032 12 C 3.229227 3.434259 4.251361 3.513939 3.156064 13 H 3.572170 2.895157 3.520115 3.156743 3.131976 14 H 4.117272 4.432033 5.221087 4.359202 3.903105 15 C 2.134442 3.333436 4.302835 3.433962 2.894393 16 H 2.508725 4.302450 5.312005 4.250412 3.518608 11 12 13 14 15 11 H 0.000000 12 C 4.359471 0.000000 13 H 3.904162 1.071951 0.000000 14 H 5.099077 1.073559 1.822014 0.000000 15 C 4.431852 1.315832 2.097371 2.084789 0.000000 16 H 5.220148 2.064221 3.038548 2.391989 1.077148 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 0.574162 1.021885 0.512566 2 1 0 0.162348 0.957879 1.515987 3 1 0 1.075795 1.985212 0.454854 4 6 0 -0.574119 1.021904 -0.512621 5 1 0 -1.075885 1.985205 -0.455008 6 1 0 -0.162244 0.957862 -1.515999 7 6 0 1.631802 -0.048683 0.339659 8 1 0 2.440743 0.016326 1.047914 9 6 0 1.660780 -0.996180 -0.572939 10 1 0 0.879318 -1.125703 -1.295157 11 1 0 2.472732 -1.696871 -0.620918 12 6 0 -1.660991 -0.995844 0.573187 13 1 0 -0.879991 -1.124898 1.296002 14 1 0 -2.472809 -1.696701 0.620942 15 6 0 -1.631651 -0.048743 -0.339804 16 1 0 -2.439909 0.015652 -1.048902 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2947473 2.5960201 2.1654866 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04288 -0.97394 -0.88534 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64874 -0.59783 Alpha occ. eigenvalues -- -0.58971 -0.54560 -0.53764 -0.49749 -0.47443 Alpha occ. eigenvalues -- -0.45866 -0.36993 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19971 0.26774 0.29714 0.31369 Alpha virt. eigenvalues -- 0.32282 0.34368 0.36164 0.36918 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40767 0.51503 0.52369 Alpha virt. eigenvalues -- 0.58873 0.64708 0.85309 0.90943 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99229 1.03981 1.05956 1.07815 Alpha virt. eigenvalues -- 1.09172 1.09407 1.11294 1.11754 1.15045 Alpha virt. eigenvalues -- 1.19450 1.21597 1.33701 1.33741 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38145 1.40897 1.42915 1.43968 Alpha virt. eigenvalues -- 1.44885 1.48455 1.51472 1.63179 1.65933 Alpha virt. eigenvalues -- 1.70902 1.78133 1.99483 2.04423 2.26754 Alpha virt. eigenvalues -- 2.65522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429609 0.382907 0.390267 0.257386 -0.041960 -0.042159 2 H 0.382907 0.509650 -0.028485 -0.042149 -0.001060 0.003376 3 H 0.390267 -0.028485 0.506718 -0.041977 -0.003294 -0.001062 4 C 0.257386 -0.042149 -0.041977 5.429659 0.390267 0.382914 5 H -0.041960 -0.001060 -0.003294 0.390267 0.506702 -0.028481 6 H -0.042159 0.003376 -0.001062 0.382914 -0.028481 0.509648 7 C 0.268257 -0.048609 -0.050664 -0.072127 0.003272 -0.002276 8 H -0.042426 -0.000358 -0.000824 0.002273 -0.000028 0.000023 9 C -0.069800 0.000873 0.001056 -0.003161 -0.000034 0.002152 10 H -0.002899 0.000042 0.000025 -0.001317 0.000093 0.000036 11 H 0.002537 -0.000053 -0.000058 0.000014 0.000000 -0.000044 12 C -0.003161 0.002149 -0.000034 -0.069801 0.001053 0.000876 13 H -0.001314 0.000037 0.000093 -0.002900 0.000025 0.000042 14 H 0.000014 -0.000044 0.000000 0.002537 -0.000058 -0.000053 15 C -0.072138 -0.002280 0.003274 0.268224 -0.050670 -0.048618 16 H 0.002274 0.000023 -0.000028 -0.042445 -0.000821 -0.000361 7 8 9 10 11 12 1 C 0.268257 -0.042426 -0.069800 -0.002899 0.002537 -0.003161 2 H -0.048609 -0.000358 0.000873 0.000042 -0.000053 0.002149 3 H -0.050664 -0.000824 0.001056 0.000025 -0.000058 -0.000034 4 C -0.072127 0.002273 -0.003161 -0.001317 0.000014 -0.069801 5 H 0.003272 -0.000028 -0.000034 0.000093 0.000000 0.001053 6 H -0.002276 0.000023 0.002152 0.000036 -0.000044 0.000876 7 C 5.255848 0.403812 0.548287 -0.049626 -0.052359 -0.001527 8 H 0.403812 0.465909 -0.044983 0.002265 -0.002728 0.000024 9 C 0.548287 -0.044983 5.202855 0.396635 0.397005 -0.002592 10 H -0.049626 0.002265 0.396635 0.455059 -0.021467 0.001271 11 H -0.052359 -0.002728 0.397005 -0.021467 0.468720 0.000034 12 C -0.001527 0.000024 -0.002592 0.001271 0.000034 5.202814 13 H 0.001305 0.000027 0.001268 0.000022 0.000010 0.396640 14 H 0.000007 0.000000 0.000034 0.000010 0.000000 0.397005 15 C 0.003949 -0.000068 -0.001532 0.001307 0.000007 0.548304 16 H -0.000068 0.000000 0.000024 0.000027 0.000000 -0.044966 13 14 15 16 1 C -0.001314 0.000014 -0.072138 0.002274 2 H 0.000037 -0.000044 -0.002280 0.000023 3 H 0.000093 0.000000 0.003274 -0.000028 4 C -0.002900 0.002537 0.268224 -0.042445 5 H 0.000025 -0.000058 -0.050670 -0.000821 6 H 0.000042 -0.000053 -0.048618 -0.000361 7 C 0.001305 0.000007 0.003949 -0.000068 8 H 0.000027 0.000000 -0.000068 0.000000 9 C 0.001268 0.000034 -0.001532 0.000024 10 H 0.000022 0.000010 0.001307 0.000027 11 H 0.000010 0.000000 0.000007 0.000000 12 C 0.396640 0.397005 0.548304 -0.044966 13 H 0.455068 -0.021470 -0.049624 0.002265 14 H -0.021470 0.468719 -0.052359 -0.002728 15 C -0.049624 -0.052359 5.255886 0.403808 16 H 0.002265 -0.002728 0.403808 0.465911 Mulliken atomic charges: 1 1 C -0.457395 2 H 0.223981 3 H 0.224992 4 C -0.457396 5 H 0.224994 6 H 0.223988 7 C -0.207479 8 H 0.217083 9 C -0.428085 10 H 0.218517 11 H 0.208381 12 C -0.428089 13 H 0.218506 14 H 0.208385 15 C -0.207470 16 H 0.217086 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008421 2 H 0.000000 3 H 0.000000 4 C -0.008414 5 H 0.000000 6 H 0.000000 7 C 0.009604 8 H 0.000000 9 C -0.001186 10 H 0.000000 11 H 0.000000 12 C -0.001197 13 H 0.000000 14 H 0.000000 15 C 0.009615 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 655.0321 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.4561 Z= -0.0003 Tot= 0.4561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6943 YY= -38.4515 ZZ= -38.4967 XY= 0.0014 XZ= 2.1546 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1468 YY= 0.0960 ZZ= 0.0508 XY= 0.0014 XZ= 2.1546 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0125 YYY= 2.3668 ZZZ= 0.0001 XYY= -0.0007 XXY= -5.0021 XXZ= -0.0014 XZZ= -0.0051 YZZ= -0.5494 YYZ= -0.0018 XYZ= 3.3147 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.7670 YYYY= -243.1981 ZZZZ= -130.5679 XXXY= 0.0095 XXXZ= 19.6642 YYYX= 0.0000 YYYZ= 0.0024 ZZZX= 5.0535 ZZZY= -0.0011 XXYY= -117.4697 XXZZ= -111.0582 YYZZ= -63.4183 XXYZ= 0.0030 YYXZ= -4.3256 ZZXY= 0.0037 N-N= 2.237624438687D+02 E-N=-9.857825747967D+02 KE= 2.312699755734D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 C,1,B6,4,A5,6,D4,0 H,7,B7,1,A6,4,D5,0 C,7,B8,1,A7,4,D6,0 H,9,B9,7,A8,1,D7,0 H,9,B10,7,A9,1,D8,0 C,4,B11,1,A10,7,D9,0 H,12,B12,4,A11,1,D10,0 H,12,B13,4,A12,1,D11,0 C,12,B14,4,A13,1,D12,0 H,15,B15,12,A14,4,D13,0 Variables: B1=1.08652741 B2=1.08764211 B3=1.53933634 B4=1.08767552 B5=1.08651181 B6=1.51479882 B7=1.07714227 B8=1.31583648 B9=1.07194149 B10=1.07356192 B11=2.53605506 B12=1.07195051 B13=1.07355949 B14=1.31583207 B15=1.07714794 A1=106.02078563 A2=107.9806278 A3=107.99050567 A4=109.40577496 A5=116.41186744 A6=113.99445861 A7=127.11699751 A8=122.56319855 A9=121.17320932 A10=91.97942218 A11=94.14273847 A12=149.60264491 A13=28.44238235 A14=118.88594865 D1=117.17386567 D2=-42.76116179 D3=72.20330143 D4=-48.51844513 D5=177.19462549 D6=-1.61653218 D7=-2.33457552 D8=178.66355266 D9=75.13916035 D10=-3.37415848 D11=176.34338266 D12=178.59136973 D13=-178.78935294 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.0274332698,-0.025784 5197,-0.1038157909|H,0.0136108905,-0.2091867618,0.9663341067|H,1.00121 7654,0.1287767524,-0.421547519|C,-0.807566179,1.2741505645,-0.37049496 8|H,-0.1835494183,2.1097940486,-0.0617214485|H,-0.9584174392,1.3916873 15,-1.4400448392|C,-0.5334055163,-1.2707494809,-0.8028649964|H,0.06813 35423,-2.1468304371,-0.6271709496|C,-1.5837086448,-1.3683381839,-1.589 4814404|H,-2.2324714485,-0.539201475,-1.791218158|H,-1.8449566048,-2.2 99949406,-2.0546536989|C,-2.7134293619,0.542815555,1.1343006731|H,-2.2 86523753,-0.4191307364,1.3379887209|H,-3.6544988833,0.7541970868,1.605 7197935|C,-2.1384072626,1.4187420894,0.3383632762|H,-2.6288721137,2.36 12024523,0.1609925102||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6877 161|RMSD=9.087e-009|RMSF=1.394e-005|Thermal=0.|Dipole=0.1539126,0.0922 399,-0.0009694|PG=C01 [X(C6H10)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 13:02:57 2011.