Entering Link 1 = C:\G03W\l1.exe PID= 956. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 12-Nov-2010 ****************************************** %chk=chair_ts_exercise_d.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=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; 1/5=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; 1/5=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; ------------------- chair_ts_exercise_d ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07276 B2 1.07426 B3 1.3763 B4 1.07599 B5 1.38742 B6 1.0733 B7 1.0745 B8 2.17131 B9 1.07327 B10 1.07446 B11 1.38746 B12 1.07598 B13 1.3763 B14 1.07274 B15 1.07428 A1 115.04652 A2 119.98007 A3 118.2127 A4 121.87978 A5 119.46268 A6 119.73572 A7 100.01164 A8 94.81872 A9 99.65914 A10 100.02103 A11 118.00693 A12 121.87035 A13 119.97793 A14 120.16702 D1 155.50176 D2 -168.17687 D3 27.8673 D4 -29.34553 D5 179.3724 D6 72.13107 D7 66.02939 D8 -177.79707 D9 -55.03429 D10 -91.88873 D11 72.10712 D12 27.89466 D13 -177.88133 The following ModRedundant input section has been read: B 1 14 F B 6 9 F B 1 14 D B 6 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0728 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3763 estimate D2E/DX2 ! ! R4 R(1,12) 2.7829 estimate D2E/DX2 ! ! R5 R(1,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,15) 2.5029 estimate D2E/DX2 ! ! R7 R(1,16) 2.5933 estimate D2E/DX2 ! ! R8 R(2,14) 2.5029 estimate D2E/DX2 ! ! R9 R(3,14) 2.5933 estimate D2E/DX2 ! ! R10 R(4,5) 1.076 estimate D2E/DX2 ! ! R11 R(4,6) 1.3874 estimate D2E/DX2 ! ! R12 R(4,9) 2.7725 estimate D2E/DX2 ! ! R13 R(4,14) 2.7826 estimate D2E/DX2 ! ! R14 R(6,7) 1.0733 estimate D2E/DX2 ! ! R15 R(6,8) 1.0745 estimate D2E/DX2 ! ! R16 R(6,9) 2.1713 calc D2E/DXDY, step= 0.0026 ! ! R17 R(6,10) 2.5016 estimate D2E/DX2 ! ! R18 R(6,11) 2.5791 estimate D2E/DX2 ! ! R19 R(6,12) 2.7727 estimate D2E/DX2 ! ! R20 R(7,9) 2.5026 estimate D2E/DX2 ! ! R21 R(8,9) 2.5786 estimate D2E/DX2 ! ! R22 R(9,10) 1.0733 estimate D2E/DX2 ! ! R23 R(9,11) 1.0745 estimate D2E/DX2 ! ! R24 R(9,12) 1.3875 estimate D2E/DX2 ! ! R25 R(12,13) 1.076 estimate D2E/DX2 ! ! R26 R(12,14) 1.3763 estimate D2E/DX2 ! ! R27 R(14,15) 1.0727 estimate D2E/DX2 ! ! R28 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0465 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9801 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.1688 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.2127 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.8798 estimate D2E/DX2 ! ! A6 A(5,4,6) 117.999 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.4627 estimate D2E/DX2 ! ! A8 A(4,6,8) 119.7357 estimate D2E/DX2 ! ! A9 A(7,6,8) 114.776 estimate D2E/DX2 ! ! A10 A(10,9,11) 114.7845 estimate D2E/DX2 ! ! A11 A(10,9,12) 119.4527 estimate D2E/DX2 ! ! A12 A(11,9,12) 119.7459 estimate D2E/DX2 ! ! A13 A(9,12,13) 118.0069 estimate D2E/DX2 ! ! A14 A(9,12,14) 121.8703 estimate D2E/DX2 ! ! A15 A(13,12,14) 118.2158 estimate D2E/DX2 ! ! A16 A(12,14,15) 119.9779 estimate D2E/DX2 ! ! A17 A(12,14,16) 120.167 estimate D2E/DX2 ! ! A18 A(15,14,16) 115.0426 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -168.1769 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 27.8673 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -13.9322 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -177.8881 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -29.3455 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 179.3724 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 166.6658 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 15.3838 estimate D2E/DX2 ! ! D9 D(10,9,12,13) 166.7059 estimate D2E/DX2 ! ! D10 D(10,9,12,14) -29.2982 estimate D2E/DX2 ! ! D11 D(11,9,12,13) 15.4022 estimate D2E/DX2 ! ! D12 D(11,9,12,14) 179.398 estimate D2E/DX2 ! ! D13 D(9,12,14,15) 27.8947 estimate D2E/DX2 ! ! D14 D(9,12,14,16) -177.8813 estimate D2E/DX2 ! ! D15 D(13,12,14,15) -168.1415 estimate D2E/DX2 ! ! D16 D(13,12,14,16) -13.9175 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.072756 3 1 0 0.973237 0.000000 -0.454791 4 6 0 -1.084826 -0.494343 -0.687736 5 1 0 -0.983218 -0.661531 -1.745790 6 6 0 -2.364333 -0.472229 -0.151733 7 1 0 -2.491746 -0.523954 0.912726 8 1 0 -3.188285 -0.858400 -0.723157 9 6 0 -2.793236 1.652050 -0.286139 10 1 0 -2.795352 1.675886 -1.359140 11 1 0 -3.767484 1.668265 0.166673 12 6 0 -1.704103 2.162486 0.405444 13 1 0 -1.810246 2.329355 1.463094 14 6 0 -0.435280 2.152730 -0.127666 15 1 0 -0.300658 2.180431 -1.191563 16 1 0 0.393953 2.524193 0.445445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072756 0.000000 3 H 1.074256 1.811240 0.000000 4 C 1.376300 2.126159 2.129381 0.000000 5 H 2.110006 3.057538 2.435574 1.075990 0.000000 6 C 2.415801 2.704153 3.384409 1.387418 2.117624 7 H 2.704883 2.551261 3.761747 2.131145 3.059786 8 H 3.380084 3.758632 4.257598 2.135025 2.438618 9 C 3.257808 3.518243 4.116313 2.772535 3.280153 10 H 3.531267 4.066534 4.222405 2.843691 2.982758 11 H 4.123690 4.218771 5.063967 3.550147 4.103365 12 C 2.782929 2.832952 3.547463 2.938926 3.622506 13 H 3.292951 2.975777 4.105113 3.622923 4.463889 14 C 2.200003 2.502944 2.593295 2.782550 3.292207 15 H 2.502898 3.157818 2.630575 2.832522 2.974862 16 H 2.593293 2.630640 2.741814 3.547174 4.104503 6 7 8 9 10 6 C 0.000000 7 H 1.073304 0.000000 8 H 1.074500 1.809181 0.000000 9 C 2.171309 2.502632 2.578644 0.000000 10 H 2.501601 3.176924 2.642249 1.073267 0.000000 11 H 2.579133 2.643846 2.740676 1.074458 1.809200 12 C 2.772737 2.845114 3.549970 1.387460 2.131046 13 H 3.280785 2.984747 4.103714 2.117741 3.059813 14 C 3.257643 3.532153 4.123173 2.415731 2.704413 15 H 3.518040 4.067259 4.218091 2.704057 2.550714 16 H 4.116225 4.223364 5.063595 3.384379 3.761358 11 12 13 14 15 11 H 0.000000 12 C 2.135136 0.000000 13 H 2.438960 1.075981 0.000000 14 C 3.380078 1.376304 2.110034 0.000000 15 H 3.758457 2.126125 3.057488 1.072738 0.000000 16 H 4.257685 2.129382 2.435582 1.074275 1.811202 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070640 -1.206454 0.253606 2 1 0 -0.884837 -1.275379 1.307898 3 1 0 -1.353616 -2.128445 -0.219555 4 6 0 -1.437832 -0.002357 -0.302743 5 1 0 -1.803289 0.000011 -1.314766 6 6 0 -1.055248 1.209298 0.254435 7 1 0 -0.893921 1.275860 1.313456 8 1 0 -1.352940 2.129150 -0.214397 9 6 0 1.055609 1.208988 -0.254352 10 1 0 0.893145 1.275192 -1.313184 11 1 0 1.354059 2.128825 0.213929 12 6 0 1.438050 -0.002810 0.302721 13 1 0 1.804082 -0.000655 1.314527 14 6 0 1.070101 -1.206699 -0.253585 15 1 0 0.884242 -1.275501 -1.307857 16 1 0 1.352824 -2.128856 0.219451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5638432 3.6922273 2.3413032 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 228.0379893451 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) = -231.615891909 A.U. after 12 cycles Convg = 0.2864D-08 -V/T = 2.0021 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 -- -11.17129 -11.17059 -11.16906 -11.16840 -11.15268 Alpha occ. eigenvalues -- -11.15266 -1.09030 -1.03894 -0.94110 -0.87888 Alpha occ. eigenvalues -- -0.75852 -0.74720 -0.65321 -0.63648 -0.60356 Alpha occ. eigenvalues -- -0.57839 -0.52953 -0.51192 -0.50432 -0.49680 Alpha occ. eigenvalues -- -0.47987 -0.30335 -0.30122 Alpha virt. eigenvalues -- 0.16166 0.16723 0.28165 0.28802 0.31282 Alpha virt. eigenvalues -- 0.32114 0.32738 0.32995 0.37710 0.38165 Alpha virt. eigenvalues -- 0.38725 0.38750 0.41756 0.53882 0.53991 Alpha virt. eigenvalues -- 0.58175 0.58550 0.87609 0.88021 0.88689 Alpha virt. eigenvalues -- 0.93242 0.98139 0.99516 1.06355 1.07184 Alpha virt. eigenvalues -- 1.07196 1.08430 1.11879 1.13157 1.18514 Alpha virt. eigenvalues -- 1.24483 1.29943 1.30279 1.31655 1.33829 Alpha virt. eigenvalues -- 1.34714 1.38133 1.40411 1.41169 1.43315 Alpha virt. eigenvalues -- 1.46193 1.50832 1.60839 1.65012 1.65447 Alpha virt. eigenvalues -- 1.75910 1.86991 1.97475 2.23893 2.26413 Alpha virt. eigenvalues -- 2.67063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308661 0.397814 0.389994 0.450457 -0.041252 -0.106455 2 H 0.397814 0.468822 -0.023604 -0.051633 0.002208 0.000512 3 H 0.389994 -0.023604 0.470314 -0.046314 -0.002163 0.003068 4 C 0.450457 -0.051633 -0.046314 5.274906 0.406040 0.431707 5 H -0.041252 0.002208 -0.002163 0.406040 0.464552 -0.040775 6 C -0.106455 0.000512 0.003068 0.431707 -0.040775 5.308331 7 H 0.000650 0.001811 -0.000018 -0.051403 0.002192 0.396349 8 H 0.003111 -0.000017 -0.000058 -0.045743 -0.002156 0.389119 9 C -0.016985 0.000329 0.000123 -0.038620 0.000174 0.109756 10 H 0.000339 0.000002 -0.000006 -0.003787 0.000271 -0.012918 11 H 0.000133 -0.000006 0.000000 0.000567 -0.000008 -0.007551 12 C -0.036613 -0.004042 0.000527 -0.039388 0.000025 -0.038588 13 H 0.000106 0.000277 -0.000008 0.000025 0.000003 0.000171 14 C 0.083219 -0.012019 -0.006172 -0.036657 0.000103 -0.017000 15 H -0.012024 0.000545 -0.000279 -0.004052 0.000278 0.000329 16 H -0.006168 -0.000279 -0.000073 0.000527 -0.000008 0.000123 7 8 9 10 11 12 1 C 0.000650 0.003111 -0.016985 0.000339 0.000133 -0.036613 2 H 0.001811 -0.000017 0.000329 0.000002 -0.000006 -0.004042 3 H -0.000018 -0.000058 0.000123 -0.000006 0.000000 0.000527 4 C -0.051403 -0.045743 -0.038620 -0.003787 0.000567 -0.039388 5 H 0.002192 -0.002156 0.000174 0.000271 -0.000008 0.000025 6 C 0.396349 0.389119 0.109756 -0.012918 -0.007551 -0.038588 7 H 0.471218 -0.023722 -0.012868 0.000559 -0.000250 -0.003774 8 H -0.023722 0.471972 -0.007568 -0.000251 -0.000041 0.000568 9 C -0.012868 -0.007568 5.308278 0.396360 0.389126 0.431698 10 H 0.000559 -0.000251 0.396360 0.471232 -0.023712 -0.051426 11 H -0.000250 -0.000041 0.389126 -0.023712 0.471893 -0.045715 12 C -0.003774 0.000568 0.431698 -0.051426 -0.045715 5.274851 13 H 0.000270 -0.000008 -0.040757 0.002192 -0.002151 0.406033 14 C 0.000337 0.000133 -0.106470 0.000657 0.003109 0.450468 15 H 0.000002 -0.000006 0.000508 0.001812 -0.000017 -0.051639 16 H -0.000006 0.000000 0.003069 -0.000018 -0.000058 -0.046314 13 14 15 16 1 C 0.000106 0.083219 -0.012024 -0.006168 2 H 0.000277 -0.012019 0.000545 -0.000279 3 H -0.000008 -0.006172 -0.000279 -0.000073 4 C 0.000025 -0.036657 -0.004052 0.000527 5 H 0.000003 0.000103 0.000278 -0.000008 6 C 0.000171 -0.017000 0.000329 0.000123 7 H 0.000270 0.000337 0.000002 -0.000006 8 H -0.000008 0.000133 -0.000006 0.000000 9 C -0.040757 -0.106470 0.000508 0.003069 10 H 0.002192 0.000657 0.001812 -0.000018 11 H -0.002151 0.003109 -0.000017 -0.000058 12 C 0.406033 0.450468 -0.051639 -0.046314 13 H 0.464517 -0.041241 0.002208 -0.002164 14 C -0.041241 5.308702 0.397826 0.389994 15 H 0.002208 0.397826 0.468851 -0.023612 16 H -0.002164 0.389994 -0.023612 0.470336 Mulliken atomic charges: 1 1 C -0.414985 2 H 0.219280 3 H 0.214670 4 C -0.246633 5 H 0.210514 6 C -0.416177 7 H 0.218653 8 H 0.214669 9 C -0.416153 10 H 0.218694 11 H 0.214682 12 C -0.246670 13 H 0.210526 14 C -0.414990 15 H 0.219269 16 H 0.214650 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018965 2 H 0.000000 3 H 0.000000 4 C -0.036119 5 H 0.000000 6 C 0.017145 7 H 0.000000 8 H 0.000000 9 C 0.017223 10 H 0.000000 11 H 0.000000 12 C -0.036144 13 H 0.000000 14 C 0.018930 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 592.5829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0043 Z= -0.0001 Tot= 0.0043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0073 YY= -35.6262 ZZ= -36.6296 XY= 0.0022 XZ= 1.9166 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2529 YY= 3.1282 ZZ= 2.1248 XY= 0.0022 XZ= 1.9166 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0055 YYY= -0.2518 ZZZ= 0.0005 XYY= 0.0006 XXY= 0.2553 XXZ= 0.0057 XZZ= -0.0030 YZZ= -0.0287 YYZ= -0.0002 XYZ= -0.0543 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.7435 YYYY= -307.8436 ZZZZ= -87.0453 XXXY= 0.0176 XXXZ= 13.5501 YYYX= 0.0116 YYYZ= -0.0029 ZZZX= 2.6063 ZZZY= 0.0008 XXYY= -116.0155 XXZZ= -78.3065 YYZZ= -68.7629 XXYZ= 0.0021 YYXZ= 4.1216 ZZXY= -0.0037 N-N= 2.280379893451D+02 E-N=-9.943548436441D+02 KE= 2.311236206080D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001308256 0.006355795 -0.000385792 2 1 -0.000041350 0.000022495 -0.000041007 3 1 0.000016576 0.000003365 0.000005796 4 6 0.000108341 0.000022014 0.000010485 5 1 0.000000424 0.000001768 0.000006320 6 6 -0.003002363 0.014396195 -0.000893439 7 1 0.000015551 0.000007399 -0.000012913 8 1 -0.000006401 -0.000018087 0.000011886 9 6 0.002914331 -0.014447626 0.000901453 10 1 -0.000017873 0.000054821 -0.000007601 11 1 -0.000031410 -0.000004883 0.000004367 12 6 0.000083685 -0.000014283 -0.000015490 13 1 -0.000007276 -0.000006911 -0.000004261 14 6 0.001297983 -0.006324842 0.000405569 15 1 -0.000029181 -0.000050113 0.000024379 16 1 0.000007219 0.000002892 -0.000009751 ------------------------------------------------------------------- Cartesian Forces: Max 0.014447626 RMS 0.003289015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004532729 RMS 0.001131961 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00020149 RMS(Int)= 0.00052898 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00052898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000024 0.000416 -0.000043 2 1 0 0.000048 0.000026 1.072875 3 1 0 0.973386 0.000045 -0.454995 4 6 0 -1.084904 -0.494268 -0.687808 5 1 0 -0.983325 -0.661529 -1.745854 6 6 0 -2.364409 -0.472248 -0.151697 7 1 0 -2.491723 -0.523884 0.912783 8 1 0 -3.188375 -0.858500 -0.722991 9 6 0 -2.793308 1.652039 -0.286185 10 1 0 -2.795296 1.675833 -1.359191 11 1 0 -3.767584 1.668326 0.166495 12 6 0 -1.704153 2.162384 0.405507 13 1 0 -1.810350 2.329309 1.463143 14 6 0 -0.435099 2.152356 -0.127610 15 1 0 -0.300590 2.180429 -1.191674 16 1 0 0.394081 2.524204 0.445668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072918 0.000000 3 H 1.074437 1.811567 0.000000 4 C 1.376518 2.126370 2.129579 0.000000 5 H 2.110214 3.057761 2.435717 1.075990 0.000000 6 C 2.415979 2.704307 3.384661 1.387456 2.117677 7 H 2.704985 2.551280 3.761954 2.131175 3.059829 8 H 3.380278 3.758755 4.257838 2.135063 2.438707 9 C 3.257674 3.518384 4.116499 2.772468 3.280132 10 H 3.531023 4.066598 4.222417 2.843508 2.982617 11 H 4.123655 4.218980 5.064208 3.550129 4.103340 12 C 2.782588 2.832926 3.547589 2.938811 3.622490 13 H 3.292736 2.975804 4.105352 3.622906 4.463938 14 C 2.199194 2.502607 2.592963 2.782209 3.291992 15 H 2.502561 3.157961 2.630548 2.832496 2.974889 16 H 2.592961 2.630613 2.741927 3.547300 4.104742 6 7 8 9 10 6 C 0.000000 7 H 1.073309 0.000000 8 H 1.074471 1.809157 0.000000 9 C 2.171321 2.502621 2.578698 0.000000 10 H 2.501591 3.176913 2.642367 1.073272 0.000000 11 H 2.579186 2.643965 2.740715 1.074428 1.809176 12 C 2.772670 2.844930 3.549953 1.387498 2.131077 13 H 3.280764 2.984606 4.103689 2.117794 3.059857 14 C 3.257509 3.531908 4.123137 2.415909 2.704514 15 H 3.518181 4.067322 4.218300 2.704210 2.550733 16 H 4.116411 4.223375 5.063837 3.384632 3.761566 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 H 2.439049 1.075981 0.000000 14 C 3.380272 1.376522 2.110242 0.000000 15 H 3.758579 2.126336 3.057711 1.072900 0.000000 16 H 4.257924 2.129580 2.435725 1.074457 1.811529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070235 -1.206566 0.253557 2 1 0 -0.884715 -1.275446 1.308067 3 1 0 -1.353654 -2.128595 -0.219679 4 6 0 -1.437776 -0.002299 -0.302731 5 1 0 -1.803362 0.000112 -1.314707 6 6 0 -1.055227 1.209366 0.254545 7 1 0 -0.893763 1.275812 1.313557 8 1 0 -1.353002 2.129239 -0.214124 9 6 0 1.055590 1.209055 -0.254462 10 1 0 0.892987 1.275144 -1.313285 11 1 0 1.354122 2.128914 0.213657 12 6 0 1.437994 -0.002753 0.302709 13 1 0 1.804155 -0.000556 1.314469 14 6 0 1.069696 -1.206812 -0.253536 15 1 0 0.884120 -1.275568 -1.308026 16 1 0 1.352861 -2.129006 0.219575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5632597 3.6928761 2.3414445 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 228.0349083162 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) = -231.615901382 A.U. after 8 cycles Convg = 0.9497D-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 -0.001298421 0.006384024 -0.000380598 2 1 -0.000024460 0.000017411 -0.000161658 3 1 -0.000097794 0.000014437 0.000077458 4 6 0.000043916 0.000032108 0.000104206 5 1 0.000003167 0.000007193 0.000009592 6 6 -0.002829288 0.014302167 -0.000921752 7 1 0.000013982 0.000020914 -0.000019285 8 1 -0.000022542 -0.000016319 -0.000007657 9 6 0.003031379 -0.014293823 0.000948791 10 1 -0.000014789 0.000041627 -0.000001107 11 1 -0.000047888 -0.000013346 0.000021771 12 6 0.000040841 -0.000046593 -0.000116276 13 1 -0.000002235 -0.000010705 -0.000007032 14 6 0.001318588 -0.006346758 0.000402424 15 1 -0.000030917 -0.000041877 0.000146004 16 1 -0.000083539 -0.000050460 -0.000094880 ------------------------------------------------------------------- Cartesian Forces: Max 0.014302167 RMS 0.003268223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004477871 RMS 0.001117792 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00020378 RMS(Int)= 0.00052801 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00052801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000066 0.000010 0.000050 2 1 0 -0.000063 0.000055 1.072810 3 1 0 0.973335 -0.000063 -0.454605 4 6 0 -1.084776 -0.494245 -0.687800 5 1 0 -0.983109 -0.661489 -1.745839 6 6 0 -2.364516 -0.471852 -0.151795 7 1 0 -2.491804 -0.523956 0.912832 8 1 0 -3.188406 -0.858416 -0.723392 9 6 0 -2.793262 1.651630 -0.286091 10 1 0 -2.795392 1.675869 -1.359252 11 1 0 -3.767629 1.668226 0.166890 12 6 0 -1.704026 2.162413 0.405516 13 1 0 -1.810137 2.329357 1.463157 14 6 0 -0.435209 2.152748 -0.127707 15 1 0 -0.300687 2.180357 -1.191623 16 1 0 0.394040 2.524294 0.445272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072761 0.000000 3 H 1.074227 1.811215 0.000000 4 C 1.376338 2.126189 2.129417 0.000000 5 H 2.110058 3.057582 2.435661 1.075990 0.000000 6 C 2.415980 2.704254 3.384602 1.387637 2.117835 7 H 2.705019 2.551265 3.761853 2.131345 3.060001 8 H 3.380328 3.758835 4.257829 2.135216 2.438752 9 C 3.257669 3.517992 4.116278 2.772197 3.279945 10 H 3.531401 4.066589 4.222611 2.843668 2.982794 11 H 4.123870 4.218771 5.064206 3.550278 4.103615 12 C 2.782862 2.832765 3.547446 2.938816 3.622495 13 H 3.292928 2.975631 4.105085 3.622912 4.463944 14 C 2.200016 2.502934 2.593349 2.782483 3.292185 15 H 2.502888 3.157807 2.630696 2.832336 2.974717 16 H 2.593347 2.630761 2.741849 3.547157 4.104476 6 7 8 9 10 6 C 0.000000 7 H 1.073475 0.000000 8 H 1.074685 1.809515 0.000000 9 C 2.170492 2.502293 2.578313 0.000000 10 H 2.501262 3.177068 2.642229 1.073437 0.000000 11 H 2.578802 2.643827 2.740806 1.074643 1.809534 12 C 2.772399 2.845091 3.550101 1.387679 2.131247 13 H 3.280577 2.984782 4.103964 2.117952 3.060028 14 C 3.257504 3.532287 4.123353 2.415910 2.704549 15 H 3.517790 4.067313 4.218091 2.704158 2.550718 16 H 4.116189 4.223569 5.063834 3.384573 3.761464 11 12 13 14 15 11 H 0.000000 12 C 2.135327 0.000000 13 H 2.439094 1.075981 0.000000 14 C 3.380321 1.376342 2.110086 0.000000 15 H 3.758659 2.126155 3.057531 1.072743 0.000000 16 H 4.257915 2.129418 2.435670 1.074246 1.811178 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070619 -1.206517 0.253722 2 1 0 -0.884674 -1.275325 1.308001 3 1 0 -1.353680 -2.128534 -0.219274 4 6 0 -1.437779 -0.002415 -0.302730 5 1 0 -1.803366 -0.000094 -1.314706 6 6 0 -1.054841 1.209411 0.254380 7 1 0 -0.893807 1.275917 1.313621 8 1 0 -1.352984 2.129292 -0.214531 9 6 0 1.055203 1.209100 -0.254296 10 1 0 0.893031 1.275249 -1.313349 11 1 0 1.354103 2.128967 0.214064 12 6 0 1.437996 -0.002869 0.302709 13 1 0 1.804159 -0.000761 1.314467 14 6 0 1.070080 -1.206764 -0.253701 15 1 0 0.884080 -1.275448 -1.307960 16 1 0 1.352887 -2.128945 0.219170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5632753 3.6928665 2.3414437 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 228.0350366415 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) = -231.615914496 A.U. after 8 cycles Convg = 0.9727D-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 -0.001426896 0.006199898 -0.000436076 2 1 -0.000044607 0.000036095 -0.000047501 3 1 0.000033067 0.000011687 -0.000011310 4 6 0.000167070 0.000057632 0.000106677 5 1 -0.000004135 0.000005101 0.000009067 6 6 -0.003037559 0.014421981 -0.000880904 7 1 0.000015494 0.000001439 -0.000139714 8 1 0.000084587 0.000036015 0.000098863 9 6 0.002893813 -0.014484889 0.000885574 10 1 -0.000036230 0.000057167 0.000117785 11 1 0.000083829 -0.000016620 -0.000069118 12 6 0.000163349 -0.000021465 -0.000102665 13 1 -0.000009771 -0.000011726 -0.000007477 14 6 0.001122246 -0.006229538 0.000436577 15 1 -0.000027606 -0.000064070 0.000030734 16 1 0.000023350 0.000001293 0.000009487 ------------------------------------------------------------------- Cartesian Forces: Max 0.014484889 RMS 0.003285230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004501028 RMS 0.001120929 Search for a saddle point. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04309 0.00168 0.02048 0.02067 0.02073 Eigenvalues --- 0.02127 0.02241 0.02306 0.02309 0.02395 Eigenvalues --- 0.02411 0.02566 0.02586 0.02586 0.02647 Eigenvalues --- 0.02914 0.11575 0.14600 0.15073 0.15210 Eigenvalues --- 0.15533 0.15621 0.15730 0.15743 0.15776 Eigenvalues --- 0.15846 0.16330 0.19746 0.32860 0.33082 Eigenvalues --- 0.33718 0.34194 0.34564 0.35289 0.36403 Eigenvalues --- 0.36471 0.36484 0.36671 0.43659 0.45054 Eigenvalues --- 0.45492 0.468261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00069 0.00731 0.10895 -0.13910 -0.36838 R6 R7 R8 R9 R10 1 -0.08850 -0.21163 -0.08851 -0.21169 0.00001 R11 R12 R13 R14 R15 1 -0.11733 0.14393 -0.13908 -0.00191 -0.00824 R16 R17 R18 R19 R20 1 0.38292 0.09735 0.21295 0.14398 0.09760 R21 R22 R23 R24 R25 1 0.21278 -0.00189 -0.00825 -0.11734 0.00002 R26 R27 R28 A1 A2 1 0.10897 0.00068 0.00731 -0.01815 -0.04443 A3 A4 A5 A6 A7 1 -0.05022 -0.01185 0.00010 0.01139 0.05236 A8 A9 A10 A11 A12 1 0.05662 0.02230 0.02224 0.05230 0.05663 A13 A14 A15 A16 A17 1 0.01139 0.00013 -0.01185 -0.04446 -0.05028 A18 D1 D2 D3 D4 1 -0.01817 0.13322 0.13295 -0.15708 -0.15735 D5 D6 D7 D8 D9 1 0.13482 -0.16275 0.13811 -0.15946 0.13804 D10 D11 D12 D13 D14 1 0.13484 -0.15949 -0.16270 0.13298 -0.15732 D15 D16 1 0.13334 -0.15696 RFO step: Lambda0=2.485276666D-04 Lambda=-6.20855887D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.01682198 RMS(Int)= 0.00038605 Iteration 2 RMS(Cart)= 0.00034877 RMS(Int)= 0.00023553 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02721 0.00039 0.00000 -0.00103 -0.00103 2.02618 R2 2.03005 0.00030 0.00000 0.00042 0.00042 2.03047 R3 2.60083 0.00070 0.00000 0.00381 0.00380 2.60463 R4 5.25897 -0.00126 0.00000 -0.05242 -0.05241 5.20656 R5 4.15740 -0.00191 0.00000 -0.11208 -0.11216 4.04525 R6 4.72979 -0.00089 0.00000 -0.06604 -0.06603 4.66376 R7 4.90061 -0.00052 0.00000 -0.07851 -0.07851 4.82211 R8 4.72988 -0.00090 0.00000 -0.06620 -0.06619 4.66369 R9 4.90062 -0.00052 0.00000 -0.07850 -0.07849 4.82213 R10 2.03333 -0.00001 0.00000 -0.00134 -0.00134 2.03198 R11 2.62184 0.00139 0.00000 -0.00192 -0.00195 2.61989 R12 5.23933 -0.00201 0.00000 -0.04100 -0.04094 5.19839 R13 5.25826 -0.00122 0.00000 -0.05202 -0.05201 5.20625 R14 2.02825 0.00096 0.00000 -0.00029 -0.00030 2.02795 R15 2.03051 0.00095 0.00000 0.00087 0.00089 2.03140 R16 4.10318 -0.00453 0.00000 -0.09046 -0.09050 4.01268 R17 4.72734 -0.00188 0.00000 -0.06528 -0.06526 4.66208 R18 4.87385 -0.00172 0.00000 -0.06438 -0.06442 4.80944 R19 5.23971 -0.00202 0.00000 -0.04112 -0.04106 5.19866 R20 4.72929 -0.00193 0.00000 -0.06604 -0.06603 4.66326 R21 4.87293 -0.00170 0.00000 -0.06398 -0.06401 4.80892 R22 2.02818 0.00095 0.00000 -0.00030 -0.00031 2.02787 R23 2.03043 0.00099 0.00000 0.00090 0.00092 2.03135 R24 2.62192 0.00135 0.00000 -0.00194 -0.00197 2.61995 R25 2.03331 0.00000 0.00000 -0.00134 -0.00134 2.03197 R26 2.60084 0.00072 0.00000 0.00383 0.00382 2.60466 R27 2.02718 0.00040 0.00000 -0.00102 -0.00103 2.02615 R28 2.03009 0.00029 0.00000 0.00041 0.00041 2.03050 A1 2.00794 0.00008 0.00000 -0.00315 -0.00380 2.00414 A2 2.09405 -0.00034 0.00000 -0.00995 -0.01052 2.08353 A3 2.09734 -0.00016 0.00000 -0.01074 -0.01131 2.08603 A4 2.06320 0.00012 0.00000 0.00255 0.00225 2.06545 A5 2.12720 -0.00030 0.00000 -0.01680 -0.01707 2.11013 A6 2.05947 0.00011 0.00000 0.00373 0.00342 2.06289 A7 2.08502 -0.00072 0.00000 -0.00806 -0.00834 2.07667 A8 2.08978 -0.00069 0.00000 -0.00874 -0.00905 2.08074 A9 2.00322 0.00017 0.00000 -0.00207 -0.00240 2.00082 A10 2.00337 0.00016 0.00000 -0.00210 -0.00243 2.00093 A11 2.08484 -0.00069 0.00000 -0.00802 -0.00830 2.07654 A12 2.08996 -0.00071 0.00000 -0.00880 -0.00910 2.08086 A13 2.05961 0.00010 0.00000 0.00370 0.00339 2.06300 A14 2.12704 -0.00029 0.00000 -0.01677 -0.01704 2.11000 A15 2.06325 0.00012 0.00000 0.00255 0.00225 2.06550 A16 2.09401 -0.00034 0.00000 -0.00992 -0.01048 2.08353 A17 2.09731 -0.00016 0.00000 -0.01075 -0.01131 2.08600 A18 2.00787 0.00008 0.00000 -0.00314 -0.00379 2.00408 D1 -2.93524 0.00053 0.00000 0.02199 0.02189 -2.91335 D2 0.48638 0.00079 0.00000 0.06450 0.06432 0.55070 D3 -0.24316 -0.00051 0.00000 -0.03920 -0.03903 -0.28219 D4 -3.10473 -0.00025 0.00000 0.00330 0.00340 -3.10133 D5 -0.51218 -0.00159 0.00000 -0.05619 -0.05609 -0.56826 D6 3.13064 0.00111 0.00000 -0.01373 -0.01376 3.11688 D7 2.90887 -0.00133 0.00000 -0.01360 -0.01354 2.89533 D8 0.26850 0.00137 0.00000 0.02886 0.02878 0.29728 D9 2.90957 -0.00134 0.00000 -0.01381 -0.01375 2.89582 D10 -0.51135 -0.00161 0.00000 -0.05642 -0.05631 -0.56766 D11 0.26882 0.00136 0.00000 0.02880 0.02872 0.29754 D12 3.13109 0.00110 0.00000 -0.01381 -0.01384 3.11725 D13 0.48685 0.00077 0.00000 0.06431 0.06413 0.55099 D14 -3.10461 -0.00025 0.00000 0.00326 0.00336 -3.10125 D15 -2.93462 0.00050 0.00000 0.02178 0.02168 -2.91294 D16 -0.24291 -0.00052 0.00000 -0.03927 -0.03909 -0.28200 Item Value Threshold Converged? Maximum Force 0.004533 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.056860 0.001800 NO RMS Displacement 0.016820 0.001200 NO Predicted change in Energy=-1.979566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011084 0.028074 -0.000970 2 1 0 -0.012740 0.006844 1.071027 3 1 0 0.964481 0.013168 -0.451028 4 6 0 -1.084610 -0.494936 -0.689262 5 1 0 -0.980709 -0.662317 -1.746341 6 6 0 -2.363518 -0.447862 -0.156115 7 1 0 -2.485946 -0.511807 0.908104 8 1 0 -3.184561 -0.843345 -0.726239 9 6 0 -2.783405 1.629871 -0.281115 10 1 0 -2.785998 1.667334 -1.353560 11 1 0 -3.758464 1.655610 0.170664 12 6 0 -1.704285 2.162961 0.406974 13 1 0 -1.808271 2.330644 1.463986 14 6 0 -0.434401 2.122641 -0.127396 15 1 0 -0.309723 2.169279 -1.191293 16 1 0 0.391658 2.508779 0.440986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072209 0.000000 3 H 1.074477 1.808771 0.000000 4 C 1.378312 2.121157 2.124547 0.000000 5 H 2.112612 3.053244 2.432669 1.075280 0.000000 6 C 2.405105 2.690501 3.372699 1.386386 2.118247 7 H 2.691251 2.532250 3.745435 2.124995 3.055236 8 H 3.369917 3.743452 4.245457 2.128979 2.435230 9 C 3.214031 3.484119 4.085247 2.750871 3.263545 10 H 3.495257 4.040644 4.197251 2.830446 2.973318 11 H 4.089155 4.190409 5.038882 3.537488 4.094340 12 C 2.755194 2.819774 3.532717 2.941114 3.625262 13 H 3.267691 2.962835 4.089759 3.625475 4.466416 14 C 2.140653 2.467916 2.551761 2.755028 3.267327 15 H 2.467958 3.143631 2.611590 2.819669 2.962471 16 H 2.551750 2.611545 2.711437 3.532582 4.089455 6 7 8 9 10 6 C 0.000000 7 H 1.073145 0.000000 8 H 1.074969 1.808053 0.000000 9 C 2.123418 2.467692 2.544771 0.000000 10 H 2.467066 3.154965 2.618376 1.073103 0.000000 11 H 2.545045 2.619316 2.716354 1.074946 1.808062 12 C 2.751011 2.831344 3.537410 1.386417 2.124907 13 H 3.263913 2.974521 4.094565 2.118336 3.055241 14 C 3.214002 3.495914 4.088896 2.405051 2.690873 15 H 3.484121 4.041243 4.190093 2.690444 2.531841 16 H 4.085249 4.197945 5.038700 3.372674 3.745120 11 12 13 14 15 11 H 0.000000 12 C 2.129061 0.000000 13 H 2.435489 1.075270 0.000000 14 C 3.369920 1.378326 2.112648 0.000000 15 H 3.743341 2.121156 3.053227 1.072193 0.000000 16 H 4.245526 2.124552 2.432684 1.074492 1.808738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039206 -1.201374 0.256142 2 1 0 -0.865162 -1.264315 1.312257 3 1 0 -1.339718 -2.123003 -0.207316 4 6 0 -1.441089 -0.002592 -0.292632 5 1 0 -1.815107 -0.002568 -1.300768 6 6 0 -1.030973 1.203716 0.253897 7 1 0 -0.874038 1.267920 1.313562 8 1 0 -1.341908 2.122453 -0.209569 9 6 0 1.030843 1.203785 -0.253864 10 1 0 0.873207 1.267639 -1.313403 11 1 0 1.341970 2.122628 0.209208 12 6 0 1.441201 -0.002482 0.292651 13 1 0 1.815515 -0.002479 1.300666 14 6 0 1.039247 -1.201251 -0.256137 15 1 0 0.865269 -1.264189 -1.312247 16 1 0 1.339835 -2.122897 0.207273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6055067 3.7737447 2.3809024 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 229.2877285873 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) = -231.617496220 A.U. after 11 cycles Convg = 0.5630D-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 0.001843295 0.003984773 -0.000075050 2 1 0.000341424 0.000667099 0.000753170 3 1 0.000624026 0.000665938 0.000418913 4 6 -0.001329681 0.003941376 -0.000713532 5 1 0.000111043 -0.000421373 -0.000392211 6 6 -0.003990919 0.008454405 -0.000518077 7 1 -0.000652390 0.000365544 0.000307270 8 1 -0.000700359 0.000445647 0.000456217 9 6 -0.000313175 -0.009359753 0.000262305 10 1 -0.000435463 -0.000548418 -0.000404971 11 1 -0.000414923 -0.000685819 -0.000518748 12 6 0.000239081 -0.004186449 0.000613605 13 1 -0.000119841 0.000417759 0.000394993 14 6 0.003253786 -0.002914362 0.000438445 15 1 0.000668433 -0.000469596 -0.000697938 16 1 0.000875664 -0.000356769 -0.000324390 ------------------------------------------------------------------- Cartesian Forces: Max 0.009359753 RMS 0.002317809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004145472 RMS 0.001519374 Search for a saddle point. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04284 0.00339 0.02051 0.02076 0.02103 Eigenvalues --- 0.02135 0.02246 0.02318 0.02320 0.02404 Eigenvalues --- 0.02445 0.02642 0.02674 0.02734 0.02916 Eigenvalues --- 0.03155 0.11126 0.14308 0.14877 0.15049 Eigenvalues --- 0.15435 0.15516 0.15638 0.15658 0.15747 Eigenvalues --- 0.15883 0.16337 0.19657 0.32732 0.32920 Eigenvalues --- 0.33559 0.34176 0.34466 0.35237 0.36403 Eigenvalues --- 0.36468 0.36484 0.36668 0.43750 0.45051 Eigenvalues --- 0.45739 0.467951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00124 0.00748 0.11115 -0.14574 -0.37187 R6 R7 R8 R9 R10 1 -0.09096 -0.21624 -0.09094 -0.21632 0.00032 R11 R12 R13 R14 R15 1 -0.11566 0.14095 -0.14575 -0.00182 -0.00780 R16 R17 R18 R19 R20 1 0.38191 0.09768 0.20999 0.14099 0.09790 R21 R22 R23 R24 R25 1 0.20981 -0.00178 -0.00782 -0.11567 0.00032 R26 R27 R28 A1 A2 1 0.11116 0.00124 0.00748 -0.02513 -0.04904 A3 A4 A5 A6 A7 1 -0.05311 -0.01249 0.00295 0.00990 0.05740 A8 A9 A10 A11 A12 1 0.06078 0.02590 0.02585 0.05735 0.06081 A13 A14 A15 A16 A17 1 0.00989 0.00299 -0.01250 -0.04906 -0.05316 A18 D1 D2 D3 D4 1 -0.02512 0.13001 0.12699 -0.15260 -0.15563 D5 D6 D7 D8 D9 1 0.13547 -0.16020 0.13647 -0.15920 0.13640 D10 D11 D12 D13 D14 1 0.13549 -0.15923 -0.16015 0.12704 -0.15559 D15 D16 1 0.13015 -0.15249 RFO step: Lambda0=9.767426485D-05 Lambda=-4.40131317D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.02331657 RMS(Int)= 0.00011873 Iteration 2 RMS(Cart)= 0.00008432 RMS(Int)= 0.00003237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02618 0.00094 0.00000 0.00124 0.00123 2.02741 R2 2.03047 0.00082 0.00000 0.00195 0.00195 2.03242 R3 2.60463 0.00415 0.00000 0.01235 0.01232 2.61695 R4 5.20656 -0.00132 0.00000 -0.08170 -0.08165 5.12491 R5 4.04525 -0.00193 0.00000 -0.10217 -0.10230 3.94295 R6 4.66376 -0.00041 0.00000 -0.05799 -0.05796 4.60580 R7 4.82211 -0.00078 0.00000 -0.09312 -0.09312 4.72899 R8 4.66369 -0.00041 0.00000 -0.05799 -0.05796 4.60572 R9 4.82213 -0.00079 0.00000 -0.09307 -0.09308 4.72905 R10 2.03198 0.00046 0.00000 0.00034 0.00034 2.03233 R11 2.61989 0.00405 0.00000 0.00714 0.00711 2.62700 R12 5.19839 -0.00212 0.00000 -0.07855 -0.07851 5.11988 R13 5.20625 -0.00130 0.00000 -0.08158 -0.08152 5.12473 R14 2.02795 0.00089 0.00000 0.00033 0.00032 2.02827 R15 2.03140 0.00106 0.00000 0.00180 0.00180 2.03320 R16 4.01268 -0.00356 0.00000 -0.08665 -0.08675 3.92593 R17 4.66208 -0.00101 0.00000 -0.05218 -0.05217 4.60991 R18 4.80944 -0.00164 0.00000 -0.08593 -0.08593 4.72351 R19 5.19866 -0.00213 0.00000 -0.07874 -0.07871 5.11995 R20 4.66326 -0.00104 0.00000 -0.05283 -0.05281 4.61046 R21 4.80892 -0.00163 0.00000 -0.08566 -0.08566 4.72326 R22 2.02787 0.00091 0.00000 0.00037 0.00036 2.02823 R23 2.03135 0.00108 0.00000 0.00181 0.00181 2.03316 R24 2.61995 0.00402 0.00000 0.00711 0.00709 2.62703 R25 2.03197 0.00047 0.00000 0.00035 0.00035 2.03231 R26 2.60466 0.00414 0.00000 0.01233 0.01230 2.61696 R27 2.02615 0.00095 0.00000 0.00126 0.00125 2.02740 R28 2.03050 0.00081 0.00000 0.00194 0.00194 2.03244 A1 2.00414 -0.00080 0.00000 -0.00651 -0.00657 1.99757 A2 2.08353 0.00034 0.00000 -0.00189 -0.00193 2.08160 A3 2.08603 0.00065 0.00000 -0.00034 -0.00039 2.08564 A4 2.06545 -0.00122 0.00000 -0.00210 -0.00211 2.06334 A5 2.11013 0.00278 0.00000 0.00139 0.00141 2.11154 A6 2.06289 -0.00123 0.00000 -0.00130 -0.00131 2.06158 A7 2.07667 0.00014 0.00000 0.00073 0.00074 2.07741 A8 2.08074 0.00025 0.00000 0.00135 0.00134 2.08208 A9 2.00082 -0.00076 0.00000 -0.00492 -0.00493 1.99590 A10 2.00093 -0.00077 0.00000 -0.00496 -0.00497 1.99597 A11 2.07654 0.00016 0.00000 0.00077 0.00078 2.07732 A12 2.08086 0.00024 0.00000 0.00130 0.00130 2.08215 A13 2.06300 -0.00124 0.00000 -0.00134 -0.00135 2.06165 A14 2.11000 0.00279 0.00000 0.00145 0.00147 2.11147 A15 2.06550 -0.00123 0.00000 -0.00213 -0.00215 2.06335 A16 2.08353 0.00034 0.00000 -0.00189 -0.00193 2.08160 A17 2.08600 0.00065 0.00000 -0.00032 -0.00038 2.08562 A18 2.00408 -0.00080 0.00000 -0.00648 -0.00654 1.99754 D1 -2.91335 0.00017 0.00000 0.01144 0.01142 -2.90193 D2 0.55070 -0.00071 0.00000 0.01870 0.01866 0.56936 D3 -0.28219 0.00034 0.00000 -0.00932 -0.00930 -0.29149 D4 -3.10133 -0.00054 0.00000 -0.00206 -0.00206 -3.10339 D5 -0.56826 0.00015 0.00000 -0.01107 -0.01105 -0.57931 D6 3.11688 0.00112 0.00000 -0.00389 -0.00388 3.11300 D7 2.89533 -0.00073 0.00000 -0.00368 -0.00367 2.89165 D8 0.29728 0.00024 0.00000 0.00351 0.00350 0.30078 D9 2.89582 -0.00074 0.00000 -0.00391 -0.00391 2.89191 D10 -0.56766 0.00013 0.00000 -0.01137 -0.01134 -0.57900 D11 0.29754 0.00024 0.00000 0.00337 0.00336 0.30090 D12 3.11725 0.00111 0.00000 -0.00408 -0.00407 3.11317 D13 0.55099 -0.00071 0.00000 0.01856 0.01852 0.56950 D14 -3.10125 -0.00054 0.00000 -0.00210 -0.00210 -3.10336 D15 -2.91294 0.00016 0.00000 0.01124 0.01122 -2.90172 D16 -0.28200 0.00033 0.00000 -0.00942 -0.00940 -0.29140 Item Value Threshold Converged? Maximum Force 0.004145 0.000450 NO RMS Force 0.001519 0.000300 NO Maximum Displacement 0.053004 0.001800 NO RMS Displacement 0.023353 0.001200 NO Predicted change in Energy=-1.625124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011541 0.055925 0.003320 2 1 0 -0.005323 0.021033 1.075592 3 1 0 0.964389 0.038813 -0.448331 4 6 0 -1.090814 -0.472412 -0.684999 5 1 0 -0.988719 -0.635406 -1.743123 6 6 0 -2.373027 -0.425905 -0.149947 7 1 0 -2.496361 -0.497712 0.913835 8 1 0 -3.195856 -0.820798 -0.719700 9 6 0 -2.782668 1.606142 -0.287912 10 1 0 -2.789428 1.650809 -1.360254 11 1 0 -3.759020 1.630470 0.163434 12 6 0 -1.700537 2.139865 0.402521 13 1 0 -1.804564 2.302595 1.460490 14 6 0 -0.423313 2.096995 -0.130984 15 1 0 -0.296786 2.159293 -1.194526 16 1 0 0.401990 2.485232 0.439006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072858 0.000000 3 H 1.075510 1.806378 0.000000 4 C 1.384829 2.126372 2.131014 0.000000 5 H 2.117281 3.056654 2.438379 1.075462 0.000000 6 C 2.415009 2.703280 3.382801 1.390149 2.120945 7 H 2.703680 2.549614 3.757679 2.128961 3.058002 8 H 3.381015 3.756495 4.256784 2.133959 2.439922 9 C 3.188594 3.476400 4.064811 2.709323 3.218762 10 H 3.481328 4.042370 4.185843 2.801665 2.935288 11 H 4.067976 4.184801 5.021775 3.501610 4.055086 12 C 2.711987 2.795751 3.498600 2.894555 3.579469 13 H 3.222702 2.931030 4.054061 3.579556 4.422736 14 C 2.086519 2.437244 2.502507 2.711888 3.222528 15 H 2.437284 3.132178 2.577558 2.795705 2.930882 16 H 2.502472 2.577484 2.662448 3.498501 4.053905 6 7 8 9 10 6 C 0.000000 7 H 1.073314 0.000000 8 H 1.075921 1.806133 0.000000 9 C 2.077512 2.439748 2.499440 0.000000 10 H 2.439461 3.142215 2.585407 1.073293 0.000000 11 H 2.499573 2.585840 2.665669 1.075904 1.806142 12 C 2.709361 2.802069 3.501554 1.390167 2.128904 13 H 3.218909 2.935837 4.055183 2.121001 3.058003 14 C 3.188536 3.481620 4.067812 2.414977 2.703458 15 H 3.476373 4.042647 4.184616 2.703245 2.549370 16 H 4.064764 4.186151 5.021646 3.382788 3.757492 11 12 13 14 15 11 H 0.000000 12 C 2.134010 0.000000 13 H 2.440083 1.075455 0.000000 14 C 3.381015 1.384834 2.117289 0.000000 15 H 3.756431 2.126370 3.056638 1.072852 0.000000 16 H 4.256825 2.131016 2.438373 1.075520 1.806364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011514 -1.206753 0.255880 2 1 0 -0.851344 -1.274688 1.314537 3 1 0 -1.315008 -2.128149 -0.208493 4 6 0 -1.417608 -0.001222 -0.291416 5 1 0 -1.788047 -0.000190 -1.301066 6 6 0 -1.006398 1.208250 0.256852 7 1 0 -0.856032 1.274920 1.317487 8 1 0 -1.316585 2.128635 -0.206054 9 6 0 1.006605 1.208087 -0.256834 10 1 0 0.855927 1.274587 -1.317415 11 1 0 1.317065 2.128460 0.205870 12 6 0 1.417658 -0.001459 0.291434 13 1 0 1.788221 -0.000540 1.301031 14 6 0 1.011270 -1.206886 -0.255886 15 1 0 0.851142 -1.274777 -1.314546 16 1 0 1.314588 -2.128363 0.208464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5717935 3.9110881 2.4265326 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 230.3565457351 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) = -231.618760412 A.U. after 11 cycles Convg = 0.4051D-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 -0.001472097 0.002404757 -0.002184951 2 1 0.000117079 0.000266982 0.000540303 3 1 -0.000131835 -0.000159447 0.000198109 4 6 -0.000654479 -0.000172899 0.001426218 5 1 0.000067519 -0.000279804 -0.000233542 6 6 0.000438577 0.006278079 -0.002673558 7 1 -0.000313844 0.000253438 0.000359522 8 1 0.000324387 -0.000041951 0.000369112 9 6 0.002574703 -0.005669023 0.002882896 10 1 -0.000155147 -0.000329743 -0.000402699 11 1 0.000317409 0.000169907 -0.000319746 12 6 -0.000492004 -0.000074003 -0.001517157 13 1 -0.000083067 0.000276067 0.000236079 14 6 -0.000653773 -0.002830671 0.002058999 15 1 0.000279922 -0.000191453 -0.000518837 16 1 -0.000163348 0.000099765 -0.000220746 ------------------------------------------------------------------- Cartesian Forces: Max 0.006278079 RMS 0.001623682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001645660 RMS 0.000658840 Search for a saddle point. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04285 0.00313 0.02051 0.02077 0.02135 Eigenvalues --- 0.02180 0.02248 0.02320 0.02334 0.02437 Eigenvalues --- 0.02453 0.02660 0.02695 0.02760 0.02990 Eigenvalues --- 0.03318 0.11054 0.14285 0.14912 0.15050 Eigenvalues --- 0.15435 0.15499 0.15623 0.15649 0.15739 Eigenvalues --- 0.15884 0.16329 0.19754 0.32615 0.32789 Eigenvalues --- 0.33312 0.34107 0.34402 0.35132 0.36377 Eigenvalues --- 0.36463 0.36484 0.36634 0.43791 0.44993 Eigenvalues --- 0.46018 0.467331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00160 0.00711 0.10984 -0.14393 -0.37408 R6 R7 R8 R9 R10 1 -0.09456 -0.21663 -0.09452 -0.21672 0.00033 R11 R12 R13 R14 R15 1 -0.11744 0.14265 -0.14395 -0.00142 -0.00822 R16 R17 R18 R19 R20 1 0.38031 0.09358 0.21098 0.14271 0.09379 R21 R22 R23 R24 R25 1 0.21080 -0.00139 -0.00823 -0.11746 0.00034 R26 R27 R28 A1 A2 1 0.10985 0.00160 0.00710 -0.02669 -0.05098 A3 A4 A5 A6 A7 1 -0.05540 -0.01182 0.00114 0.01050 0.05709 A8 A9 A10 A11 A12 1 0.06073 0.02629 0.02624 0.05704 0.06077 A13 A14 A15 A16 A17 1 0.01049 0.00118 -0.01183 -0.05100 -0.05544 A18 D1 D2 D3 D4 1 -0.02668 0.13010 0.12881 -0.15329 -0.15459 D5 D6 D7 D8 D9 1 0.13195 -0.16073 0.13475 -0.15793 0.13469 D10 D11 D12 D13 D14 1 0.13198 -0.15794 -0.16066 0.12888 -0.15455 D15 D16 1 0.13025 -0.15317 RFO step: Lambda0=3.346230640D-05 Lambda=-2.19220451D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.01997967 RMS(Int)= 0.00027518 Iteration 2 RMS(Cart)= 0.00027529 RMS(Int)= 0.00011838 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02741 0.00102 0.00000 0.00290 0.00290 2.03031 R2 2.03242 -0.00026 0.00000 -0.00035 -0.00037 2.03205 R3 2.61695 -0.00089 0.00000 0.00175 0.00179 2.61873 R4 5.12491 -0.00026 0.00000 -0.04072 -0.04077 5.08414 R5 3.94295 -0.00064 0.00000 -0.10236 -0.10231 3.84064 R6 4.60580 -0.00094 0.00000 -0.09357 -0.09358 4.51222 R7 4.72899 0.00012 0.00000 -0.06595 -0.06592 4.66307 R8 4.60572 -0.00094 0.00000 -0.09343 -0.09344 4.51228 R9 4.72905 0.00011 0.00000 -0.06603 -0.06600 4.66305 R10 2.03233 0.00028 0.00000 0.00033 0.00033 2.03266 R11 2.62700 -0.00127 0.00000 -0.00307 -0.00303 2.62397 R12 5.11988 -0.00070 0.00000 -0.03572 -0.03577 5.08411 R13 5.12473 -0.00025 0.00000 -0.04070 -0.04076 5.08397 R14 2.02827 0.00120 0.00000 0.00251 0.00252 2.03079 R15 2.03320 -0.00023 0.00000 -0.00103 -0.00104 2.03216 R16 3.92593 -0.00165 0.00000 -0.09273 -0.09262 3.83331 R17 4.60991 -0.00154 0.00000 -0.09649 -0.09651 4.51340 R18 4.72351 -0.00035 0.00000 -0.05901 -0.05900 4.66451 R19 5.11995 -0.00071 0.00000 -0.03571 -0.03576 5.08419 R20 4.61046 -0.00155 0.00000 -0.09671 -0.09673 4.51373 R21 4.72326 -0.00034 0.00000 -0.05891 -0.05890 4.66436 R22 2.02823 0.00121 0.00000 0.00254 0.00256 2.03079 R23 2.03316 -0.00022 0.00000 -0.00102 -0.00103 2.03214 R24 2.62703 -0.00129 0.00000 -0.00309 -0.00305 2.62398 R25 2.03231 0.00028 0.00000 0.00034 0.00034 2.03265 R26 2.61696 -0.00089 0.00000 0.00174 0.00178 2.61873 R27 2.02740 0.00103 0.00000 0.00291 0.00291 2.03031 R28 2.03244 -0.00027 0.00000 -0.00036 -0.00038 2.03206 A1 1.99757 -0.00015 0.00000 -0.00654 -0.00685 1.99072 A2 2.08160 -0.00010 0.00000 -0.00649 -0.00676 2.07484 A3 2.08564 0.00001 0.00000 -0.00673 -0.00698 2.07866 A4 2.06334 0.00019 0.00000 0.00134 0.00123 2.06456 A5 2.11154 -0.00045 0.00000 -0.01126 -0.01142 2.10012 A6 2.06158 0.00019 0.00000 0.00192 0.00181 2.06339 A7 2.07741 -0.00028 0.00000 -0.00509 -0.00527 2.07214 A8 2.08208 -0.00019 0.00000 -0.00553 -0.00570 2.07638 A9 1.99590 -0.00015 0.00000 -0.00590 -0.00610 1.98979 A10 1.99597 -0.00015 0.00000 -0.00594 -0.00614 1.98982 A11 2.07732 -0.00027 0.00000 -0.00505 -0.00523 2.07209 A12 2.08215 -0.00020 0.00000 -0.00557 -0.00573 2.07642 A13 2.06165 0.00018 0.00000 0.00188 0.00177 2.06342 A14 2.11147 -0.00044 0.00000 -0.01121 -0.01137 2.10009 A15 2.06335 0.00019 0.00000 0.00132 0.00121 2.06456 A16 2.08160 -0.00010 0.00000 -0.00651 -0.00678 2.07482 A17 2.08562 0.00001 0.00000 -0.00672 -0.00697 2.07865 A18 1.99754 -0.00015 0.00000 -0.00652 -0.00683 1.99071 D1 -2.90193 0.00036 0.00000 0.02280 0.02273 -2.87919 D2 0.56936 0.00059 0.00000 0.04972 0.04966 0.61902 D3 -0.29149 -0.00018 0.00000 -0.02004 -0.01995 -0.31144 D4 -3.10339 0.00005 0.00000 0.00688 0.00697 -3.09642 D5 -0.57931 -0.00097 0.00000 -0.04552 -0.04550 -0.62481 D6 3.11300 0.00030 0.00000 -0.01107 -0.01113 3.10187 D7 2.89165 -0.00074 0.00000 -0.01852 -0.01849 2.87317 D8 0.30078 0.00053 0.00000 0.01593 0.01588 0.31666 D9 2.89191 -0.00075 0.00000 -0.01869 -0.01865 2.87326 D10 -0.57900 -0.00098 0.00000 -0.04572 -0.04570 -0.62470 D11 0.30090 0.00052 0.00000 0.01585 0.01580 0.31670 D12 3.11317 0.00029 0.00000 -0.01118 -0.01125 3.10193 D13 0.56950 0.00058 0.00000 0.04966 0.04960 0.61911 D14 -3.10336 0.00005 0.00000 0.00686 0.00696 -3.09640 D15 -2.90172 0.00035 0.00000 0.02271 0.02264 -2.87908 D16 -0.29140 -0.00019 0.00000 -0.02010 -0.02001 -0.31140 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.050946 0.001800 NO RMS Displacement 0.019986 0.001200 NO Predicted change in Energy=-8.847684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020329 0.081230 -0.006078 2 1 0 -0.013112 0.040557 1.067522 3 1 0 0.957478 0.051276 -0.452507 4 6 0 -1.090550 -0.473466 -0.689680 5 1 0 -0.984162 -0.651627 -1.745110 6 6 0 -2.372845 -0.401568 -0.161845 7 1 0 -2.497980 -0.475637 0.902918 8 1 0 -3.192552 -0.806611 -0.727927 9 6 0 -2.774411 1.583537 -0.275475 10 1 0 -2.783700 1.629699 -1.349089 11 1 0 -3.751426 1.618467 0.172435 12 6 0 -1.701300 2.140822 0.407126 13 1 0 -1.807082 2.319253 1.462569 14 6 0 -0.422516 2.070035 -0.122088 15 1 0 -0.297154 2.137988 -1.186978 16 1 0 0.400067 2.470984 0.442630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074395 0.000000 3 H 1.075316 1.803510 0.000000 4 C 1.385775 2.124347 2.127446 0.000000 5 H 2.119029 3.054989 2.436157 1.075636 0.000000 6 C 2.406593 2.697250 3.373516 1.388546 2.120778 7 H 2.697245 2.543250 3.749001 2.125378 3.055269 8 H 3.372288 3.748355 4.246714 2.128582 2.436322 9 C 3.148724 3.436452 4.038089 2.690393 3.218816 10 H 3.440588 4.005189 4.158328 2.779367 2.932510 11 H 4.039312 4.155234 5.002041 3.492804 4.060548 12 C 2.690412 2.774385 3.489166 2.900086 3.597802 13 H 3.218409 2.926918 4.056357 3.597898 4.448880 14 C 2.032377 2.387796 2.467580 2.690321 3.218243 15 H 2.387762 3.092356 2.543210 2.774252 2.926678 16 H 2.467589 2.543262 2.639501 3.489104 4.056229 6 7 8 9 10 6 C 0.000000 7 H 1.074647 0.000000 8 H 1.075373 1.803228 0.000000 9 C 2.028499 2.388561 2.468270 0.000000 10 H 2.388388 3.096064 2.547275 1.074646 0.000000 11 H 2.468354 2.547548 2.646506 1.075361 1.803235 12 C 2.690436 2.779634 3.492783 1.388552 2.125353 13 H 3.218956 2.932910 4.060644 2.120803 3.055272 14 C 3.148680 3.440732 4.039212 2.406578 2.697149 15 H 3.436384 4.005288 4.155083 2.697231 2.543137 16 H 4.038067 4.158499 5.001974 3.373507 3.748918 11 12 13 14 15 11 H 0.000000 12 C 2.128602 0.000000 13 H 2.436395 1.075634 0.000000 14 C 3.372283 1.385773 2.119026 0.000000 15 H 3.748319 2.124336 3.054970 1.074394 0.000000 16 H 4.246726 2.127442 2.436145 1.075318 1.803504 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 -0.983158 -1.202652 0.257519 2 1 0 -0.811853 -1.270494 1.315998 3 1 0 -1.305588 -2.123623 -0.194316 4 6 0 -1.424000 -0.000950 -0.273462 5 1 0 -1.825156 -0.001218 -1.271493 6 6 0 -0.981300 1.203940 0.255988 7 1 0 -0.815874 1.272752 1.315593 8 1 0 -1.308363 2.123090 -0.196362 9 6 0 0.981534 1.203754 -0.255962 10 1 0 0.815919 1.272516 -1.315541 11 1 0 1.308854 2.122851 0.196279 12 6 0 1.424050 -0.001230 0.273444 13 1 0 1.825341 -0.001610 1.271419 14 6 0 0.982880 -1.202823 -0.257508 15 1 0 0.811525 -1.270617 -1.315981 16 1 0 1.305150 -2.123872 0.194290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6142909 3.9919957 2.4597281 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 231.5790395125 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) = -231.619187201 A.U. after 11 cycles Convg = 0.9318D-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 0.001601920 0.000167738 0.002559621 2 1 0.000479622 -0.000609518 -0.000304950 3 1 0.000490072 0.000199901 0.000119884 4 6 -0.000846418 0.002299723 -0.001000059 5 1 0.000060417 -0.000095755 -0.000180358 6 6 -0.001702894 0.001137333 0.002317555 7 1 -0.000202631 -0.000731444 -0.000420972 8 1 -0.000603063 0.000112109 0.000058653 9 6 -0.000791716 -0.001657141 -0.002488526 10 1 -0.000533547 0.000591494 0.000373331 11 1 -0.000504103 -0.000342032 -0.000126411 12 6 0.000005505 -0.002483295 0.000948181 13 1 -0.000008180 0.000105549 0.000185036 14 6 0.001856144 0.000552528 -0.002334761 15 1 0.000159816 0.000740557 0.000346598 16 1 0.000539054 0.000012252 -0.000052822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002559621 RMS 0.001079258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002839204 RMS 0.000975621 Search for a saddle point. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04256 0.00348 0.02054 0.02080 0.02141 Eigenvalues --- 0.02249 0.02298 0.02325 0.02391 0.02481 Eigenvalues --- 0.02609 0.02728 0.02767 0.02841 0.03048 Eigenvalues --- 0.03593 0.10573 0.14006 0.14629 0.14894 Eigenvalues --- 0.15325 0.15400 0.15552 0.15577 0.15716 Eigenvalues --- 0.15884 0.16328 0.19487 0.32487 0.32634 Eigenvalues --- 0.33319 0.34084 0.34305 0.35137 0.36406 Eigenvalues --- 0.36469 0.36484 0.36689 0.43814 0.44963 Eigenvalues --- 0.46289 0.466881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00103 0.00714 0.11097 -0.15001 -0.37826 R6 R7 R8 R9 R10 1 -0.09443 -0.22161 -0.09440 -0.22171 0.00035 R11 R12 R13 R14 R15 1 -0.11634 0.13996 -0.15003 -0.00206 -0.00766 R16 R17 R18 R19 R20 1 0.37847 0.09504 0.20728 0.14002 0.09522 R21 R22 R23 R24 R25 1 0.20711 -0.00203 -0.00767 -0.11635 0.00035 R26 R27 R28 A1 A2 1 0.11099 0.00103 0.00714 -0.03143 -0.05425 A3 A4 A5 A6 A7 1 -0.05759 -0.01207 0.00202 0.00988 0.06057 A8 A9 A10 A11 A12 1 0.06258 0.02957 0.02953 0.06054 0.06262 A13 A14 A15 A16 A17 1 0.00987 0.00206 -0.01207 -0.05427 -0.05763 A18 D1 D2 D3 D4 1 -0.03142 0.12750 0.12607 -0.15161 -0.15304 D5 D6 D7 D8 D9 1 0.12948 -0.15950 0.13244 -0.15654 0.13237 D10 D11 D12 D13 D14 1 0.12949 -0.15655 -0.15942 0.12613 -0.15301 D15 D16 1 0.12765 -0.15149 RFO step: Lambda0=6.728180683D-06 Lambda=-8.24840362D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.02915927 RMS(Int)= 0.00032071 Iteration 2 RMS(Cart)= 0.00023679 RMS(Int)= 0.00007538 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03031 -0.00091 0.00000 -0.00357 -0.00354 2.02677 R2 2.03205 0.00059 0.00000 0.00187 0.00192 2.03397 R3 2.61873 0.00283 0.00000 0.01017 0.01018 2.62892 R4 5.08414 -0.00077 0.00000 -0.08921 -0.08923 4.99492 R5 3.84064 -0.00037 0.00000 -0.08856 -0.08828 3.75235 R6 4.51222 0.00120 0.00000 -0.00154 -0.00159 4.51062 R7 4.66307 -0.00034 0.00000 -0.09599 -0.09607 4.56700 R8 4.51228 0.00119 0.00000 -0.00175 -0.00180 4.51048 R9 4.66305 -0.00034 0.00000 -0.09601 -0.09609 4.56696 R10 2.03266 0.00020 0.00000 0.00044 0.00044 2.03310 R11 2.62397 0.00261 0.00000 0.00709 0.00710 2.63108 R12 5.08411 -0.00114 0.00000 -0.09101 -0.09103 4.99307 R13 5.08397 -0.00076 0.00000 -0.08879 -0.08881 4.99516 R14 2.03079 -0.00089 0.00000 -0.00400 -0.00397 2.02682 R15 2.03216 0.00079 0.00000 0.00217 0.00222 2.03438 R16 3.83331 -0.00085 0.00000 -0.08341 -0.08311 3.75020 R17 4.51340 0.00103 0.00000 -0.00091 -0.00097 4.51243 R18 4.66451 -0.00068 0.00000 -0.09969 -0.09978 4.56474 R19 5.08419 -0.00114 0.00000 -0.09111 -0.09114 4.99305 R20 4.51373 0.00102 0.00000 -0.00145 -0.00150 4.51222 R21 4.66436 -0.00068 0.00000 -0.09936 -0.09944 4.56492 R22 2.03079 -0.00089 0.00000 -0.00401 -0.00397 2.02681 R23 2.03214 0.00080 0.00000 0.00220 0.00225 2.03438 R24 2.62398 0.00260 0.00000 0.00708 0.00710 2.63109 R25 2.03265 0.00020 0.00000 0.00044 0.00044 2.03310 R26 2.61873 0.00284 0.00000 0.01018 0.01020 2.62893 R27 2.03031 -0.00091 0.00000 -0.00358 -0.00355 2.02676 R28 2.03206 0.00059 0.00000 0.00187 0.00192 2.03398 A1 1.99072 -0.00046 0.00000 -0.00848 -0.00858 1.98214 A2 2.07484 0.00047 0.00000 -0.00092 -0.00103 2.07380 A3 2.07866 0.00017 0.00000 -0.00392 -0.00406 2.07460 A4 2.06456 -0.00085 0.00000 -0.00330 -0.00334 2.06123 A5 2.10012 0.00187 0.00000 0.00125 0.00125 2.10137 A6 2.06339 -0.00079 0.00000 -0.00229 -0.00233 2.06105 A7 2.07214 0.00045 0.00000 0.00143 0.00138 2.07352 A8 2.07638 0.00011 0.00000 -0.00216 -0.00223 2.07416 A9 1.98979 -0.00050 0.00000 -0.00746 -0.00749 1.98231 A10 1.98982 -0.00050 0.00000 -0.00749 -0.00752 1.98230 A11 2.07209 0.00046 0.00000 0.00150 0.00144 2.07353 A12 2.07642 0.00010 0.00000 -0.00220 -0.00227 2.07415 A13 2.06342 -0.00079 0.00000 -0.00232 -0.00236 2.06106 A14 2.10009 0.00187 0.00000 0.00128 0.00128 2.10137 A15 2.06456 -0.00084 0.00000 -0.00329 -0.00333 2.06124 A16 2.07482 0.00047 0.00000 -0.00088 -0.00100 2.07383 A17 2.07865 0.00017 0.00000 -0.00392 -0.00405 2.07460 A18 1.99071 -0.00046 0.00000 -0.00847 -0.00857 1.98214 D1 -2.87919 0.00001 0.00000 0.01472 0.01475 -2.86444 D2 0.61902 -0.00055 0.00000 0.02874 0.02874 0.64775 D3 -0.31144 0.00019 0.00000 -0.01300 -0.01302 -0.32446 D4 -3.09642 -0.00037 0.00000 0.00102 0.00097 -3.09544 D5 -0.62481 0.00043 0.00000 -0.02269 -0.02271 -0.64752 D6 3.10187 0.00048 0.00000 -0.00529 -0.00523 3.09664 D7 2.87317 -0.00012 0.00000 -0.00848 -0.00852 2.86465 D8 0.31666 -0.00007 0.00000 0.00892 0.00895 0.32561 D9 2.87326 -0.00012 0.00000 -0.00860 -0.00864 2.86462 D10 -0.62470 0.00042 0.00000 -0.02278 -0.02280 -0.64750 D11 0.31670 -0.00007 0.00000 0.00884 0.00888 0.32559 D12 3.10193 0.00048 0.00000 -0.00534 -0.00527 3.09665 D13 0.61911 -0.00056 0.00000 0.02858 0.02857 0.64768 D14 -3.09640 -0.00037 0.00000 0.00096 0.00091 -3.09549 D15 -2.87908 0.00000 0.00000 0.01458 0.01461 -2.86447 D16 -0.31140 0.00019 0.00000 -0.01304 -0.01305 -0.32446 Item Value Threshold Converged? Maximum Force 0.002839 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.086540 0.001800 NO RMS Displacement 0.029245 0.001200 NO Predicted change in Energy=-4.406954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021422 0.105976 0.009500 2 1 0 0.001499 0.035837 1.079480 3 1 0 0.953985 0.077410 -0.444653 4 6 0 -1.097888 -0.447825 -0.675963 5 1 0 -0.996364 -0.607148 -1.735114 6 6 0 -2.382519 -0.379789 -0.143415 7 1 0 -2.508348 -0.480430 0.916961 8 1 0 -3.203150 -0.779341 -0.714271 9 6 0 -2.772282 1.560206 -0.294469 10 1 0 -2.793370 1.630719 -1.364484 11 1 0 -3.748542 1.589434 0.158322 12 6 0 -1.696107 2.114612 0.393291 13 1 0 -1.799361 2.273458 1.452347 14 6 0 -0.411757 2.047367 -0.137067 15 1 0 -0.284158 2.148613 -1.197141 16 1 0 0.408206 2.445840 0.435099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072521 0.000000 3 H 1.076332 1.797759 0.000000 4 C 1.391162 2.127008 2.130624 0.000000 5 H 2.121965 3.054685 2.436755 1.075868 0.000000 6 C 2.415394 2.711413 3.381129 1.392305 2.122881 7 H 2.711486 2.567543 3.762038 2.127879 3.055430 8 H 3.380979 3.761892 4.253056 2.131548 2.437555 9 C 3.126405 3.450406 4.013266 2.642219 3.150677 10 H 3.449111 4.040780 4.159511 2.769308 2.893898 11 H 4.014252 4.162332 4.976300 3.445638 3.998069 12 C 2.643196 2.770204 3.446060 2.840291 3.525298 13 H 3.152912 2.896391 4.000269 3.525217 4.370653 14 C 1.985659 2.386843 2.416731 2.643325 3.153089 15 H 2.386919 3.119043 2.527671 2.770429 2.896701 16 H 2.416751 2.527599 2.584821 3.446169 4.000423 6 7 8 9 10 6 C 0.000000 7 H 1.072548 0.000000 8 H 1.076547 1.798058 0.000000 9 C 1.984519 2.387765 2.415650 0.000000 10 H 2.387876 3.121408 2.529642 1.072544 0.000000 11 H 2.415555 2.529418 2.582628 1.076549 1.798054 12 C 2.642206 2.769154 3.445698 1.392311 2.127889 13 H 3.150596 2.893649 3.998054 2.122891 3.055439 14 C 3.126504 3.449120 4.014389 2.415404 2.711499 15 H 3.450547 4.040832 4.162523 2.711420 2.567560 16 H 4.013354 4.159512 4.976418 3.381142 3.762049 11 12 13 14 15 11 H 0.000000 12 C 2.131552 0.000000 13 H 2.437560 1.075869 0.000000 14 C 3.380990 1.391170 2.121980 0.000000 15 H 3.761904 2.127023 3.054704 1.072516 0.000000 16 H 4.253069 2.130632 2.436773 1.076334 1.797754 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 -0.957441 -1.209047 0.256194 2 1 0 -0.830991 -1.285871 1.318461 3 1 0 -1.272606 -2.127944 -0.207260 4 6 0 -1.391909 -0.001972 -0.281894 5 1 0 -1.762643 -0.001618 -1.291868 6 6 0 -0.959796 1.206344 0.258256 7 1 0 -0.833392 1.281670 1.320663 8 1 0 -1.278240 2.125107 -0.203719 9 6 0 0.956317 1.209061 -0.258291 10 1 0 0.829838 1.284019 -1.320710 11 1 0 1.272043 2.128746 0.203720 12 6 0 1.391853 0.002002 0.281939 13 1 0 1.762472 0.003441 1.291955 14 6 0 0.960964 -1.206338 -0.256211 15 1 0 0.834828 -1.283535 -1.318482 16 1 0 1.278756 -2.124316 0.207276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5733312 4.1473335 2.5128459 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 232.7804273687 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) = -231.618777375 A.U. after 11 cycles Convg = 0.7362D-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 -0.000192972 -0.002703043 -0.004578265 2 1 -0.000455610 0.001091760 0.001640216 3 1 -0.000007310 -0.001060142 -0.000037962 4 6 0.000456774 -0.003869174 0.000126946 5 1 0.000004051 -0.000196417 0.000071839 6 6 0.001959610 -0.001668322 -0.004967575 7 1 -0.000215915 0.001123661 0.001634269 8 1 0.000563019 -0.000997860 0.000102095 9 6 0.000499974 0.002176957 0.005143600 10 1 0.000454673 -0.001080729 -0.001622547 11 1 0.000134080 0.001146125 -0.000057612 12 6 -0.001095255 0.003750538 -0.000186016 13 1 -0.000063537 0.000183133 -0.000077128 14 6 -0.001830843 0.002280383 0.004459083 15 1 0.000218874 -0.001143590 -0.001660557 16 1 -0.000429611 0.000966720 0.000009615 ------------------------------------------------------------------- Cartesian Forces: Max 0.005143600 RMS 0.001888352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002636552 RMS 0.001317948 Search for a saddle point. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04243 0.00153 0.02053 0.02080 0.02144 Eigenvalues --- 0.02253 0.02308 0.02329 0.02398 0.02496 Eigenvalues --- 0.02741 0.02776 0.02805 0.02896 0.03228 Eigenvalues --- 0.04529 0.10693 0.14010 0.14830 0.14934 Eigenvalues --- 0.15346 0.15393 0.15525 0.15572 0.15698 Eigenvalues --- 0.15898 0.16327 0.19811 0.32335 0.32533 Eigenvalues --- 0.32843 0.34021 0.34259 0.34948 0.36340 Eigenvalues --- 0.36477 0.36484 0.36822 0.43844 0.44906 Eigenvalues --- 0.46642 0.467391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00193 0.00700 0.11078 -0.14799 -0.37775 R6 R7 R8 R9 R10 1 -0.09891 -0.22192 -0.09884 -0.22202 0.00034 R11 R12 R13 R14 R15 1 -0.11716 0.14326 -0.14804 -0.00130 -0.00805 R16 R17 R18 R19 R20 1 0.37781 0.09186 0.20985 0.14332 0.09202 R21 R22 R23 R24 R25 1 0.20966 -0.00127 -0.00807 -0.11718 0.00034 R26 R27 R28 A1 A2 1 0.11079 0.00193 0.00700 -0.03333 -0.05609 A3 A4 A5 A6 A7 1 -0.06005 -0.01158 0.00122 0.01007 0.06115 A8 A9 A10 A11 A12 1 0.06444 0.03072 0.03067 0.06112 0.06450 A13 A14 A15 A16 A17 1 0.01006 0.00126 -0.01159 -0.05610 -0.06009 A18 D1 D2 D3 D4 1 -0.03330 0.12642 0.12521 -0.15012 -0.15132 D5 D6 D7 D8 D9 1 0.12820 -0.15891 0.13149 -0.15563 0.13144 D10 D11 D12 D13 D14 1 0.12823 -0.15562 -0.15883 0.12530 -0.15128 D15 D16 1 0.12659 -0.15000 RFO step: Lambda0=6.477461982D-07 Lambda=-1.12330981D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02225041 RMS(Int)= 0.00013930 Iteration 2 RMS(Cart)= 0.00012695 RMS(Int)= 0.00004466 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02677 0.00252 0.00000 0.00194 0.00195 2.02872 R2 2.03397 -0.00086 0.00000 -0.00088 -0.00087 2.03310 R3 2.62892 -0.00219 0.00000 -0.00447 -0.00447 2.62444 R4 4.99492 0.00220 0.00000 0.06845 0.06845 5.06337 R5 3.75235 0.00086 0.00000 0.08487 0.08492 3.83727 R6 4.51062 -0.00170 0.00000 0.02985 0.02984 4.54046 R7 4.56700 0.00153 0.00000 0.09043 0.09041 4.65741 R8 4.51048 -0.00170 0.00000 0.02989 0.02989 4.54036 R9 4.56696 0.00153 0.00000 0.09046 0.09044 4.65740 R10 2.03310 -0.00004 0.00000 0.00000 0.00000 2.03310 R11 2.63108 -0.00259 0.00000 -0.00515 -0.00515 2.62593 R12 4.99307 0.00215 0.00000 0.07393 0.07392 5.06699 R13 4.99516 0.00218 0.00000 0.06835 0.06835 5.06351 R14 2.02682 0.00263 0.00000 0.00241 0.00242 2.02924 R15 2.03438 -0.00102 0.00000 -0.00092 -0.00091 2.03347 R16 3.75020 0.00071 0.00000 0.08974 0.08982 3.84002 R17 4.51243 -0.00193 0.00000 0.02967 0.02965 4.54209 R18 4.56474 0.00155 0.00000 0.09759 0.09757 4.66231 R19 4.99305 0.00215 0.00000 0.07397 0.07396 5.06701 R20 4.51222 -0.00192 0.00000 0.02978 0.02977 4.54199 R21 4.56492 0.00155 0.00000 0.09749 0.09747 4.66239 R22 2.02681 0.00264 0.00000 0.00241 0.00242 2.02923 R23 2.03438 -0.00103 0.00000 -0.00092 -0.00091 2.03347 R24 2.63109 -0.00260 0.00000 -0.00516 -0.00516 2.62593 R25 2.03310 -0.00004 0.00000 0.00000 0.00000 2.03310 R26 2.62893 -0.00221 0.00000 -0.00447 -0.00447 2.62446 R27 2.02676 0.00253 0.00000 0.00195 0.00195 2.02871 R28 2.03398 -0.00086 0.00000 -0.00089 -0.00087 2.03310 A1 1.98214 0.00029 0.00000 0.00570 0.00563 1.98777 A2 2.07380 -0.00031 0.00000 0.00190 0.00183 2.07564 A3 2.07460 -0.00001 0.00000 0.00364 0.00357 2.07818 A4 2.06123 0.00088 0.00000 0.00163 0.00154 2.06277 A5 2.10137 -0.00187 0.00000 0.00494 0.00486 2.10623 A6 2.06105 0.00084 0.00000 0.00122 0.00112 2.06218 A7 2.07352 -0.00043 0.00000 0.00175 0.00168 2.07520 A8 2.07416 -0.00002 0.00000 0.00380 0.00372 2.07788 A9 1.98231 0.00029 0.00000 0.00585 0.00577 1.98808 A10 1.98230 0.00029 0.00000 0.00585 0.00578 1.98808 A11 2.07353 -0.00043 0.00000 0.00172 0.00165 2.07518 A12 2.07415 -0.00002 0.00000 0.00380 0.00373 2.07788 A13 2.06106 0.00083 0.00000 0.00122 0.00113 2.06219 A14 2.10137 -0.00186 0.00000 0.00493 0.00485 2.10622 A15 2.06124 0.00087 0.00000 0.00163 0.00154 2.06277 A16 2.07383 -0.00032 0.00000 0.00190 0.00183 2.07566 A17 2.07460 0.00000 0.00000 0.00364 0.00357 2.07817 A18 1.98214 0.00029 0.00000 0.00570 0.00563 1.98777 D1 -2.86444 -0.00003 0.00000 -0.01043 -0.01043 -2.87487 D2 0.64775 0.00024 0.00000 -0.03395 -0.03397 0.61379 D3 -0.32446 0.00002 0.00000 0.01146 0.01147 -0.31299 D4 -3.09544 0.00029 0.00000 -0.01206 -0.01207 -3.10751 D5 -0.64752 -0.00041 0.00000 0.03277 0.03279 -0.61473 D6 3.09664 -0.00022 0.00000 0.01064 0.01064 3.10728 D7 2.86465 -0.00015 0.00000 0.00917 0.00917 2.87381 D8 0.32561 0.00005 0.00000 -0.01297 -0.01298 0.31264 D9 2.86462 -0.00015 0.00000 0.00921 0.00920 2.87382 D10 -0.64750 -0.00041 0.00000 0.03278 0.03280 -0.61470 D11 0.32559 0.00005 0.00000 -0.01291 -0.01292 0.31266 D12 3.09665 -0.00022 0.00000 0.01066 0.01067 3.10732 D13 0.64768 0.00025 0.00000 -0.03390 -0.03392 0.61376 D14 -3.09549 0.00029 0.00000 -0.01202 -0.01203 -3.10752 D15 -2.86447 -0.00003 0.00000 -0.01041 -0.01041 -2.87488 D16 -0.32446 0.00002 0.00000 0.01147 0.01148 -0.31297 Item Value Threshold Converged? Maximum Force 0.002637 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.053237 0.001800 NO RMS Displacement 0.022268 0.001200 NO Predicted change in Energy=-6.067423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017072 0.083356 0.002277 2 1 0 -0.005098 0.032055 1.074535 3 1 0 0.960217 0.050852 -0.446441 4 6 0 -1.093397 -0.463246 -0.684383 5 1 0 -0.988150 -0.633840 -1.741414 6 6 0 -2.376563 -0.403680 -0.154409 7 1 0 -2.503172 -0.484616 0.908855 8 1 0 -3.196099 -0.807183 -0.723148 9 6 0 -2.777652 1.584210 -0.283417 10 1 0 -2.791288 1.636319 -1.355888 11 1 0 -3.754219 1.617606 0.167278 12 6 0 -1.699164 2.130363 0.401799 13 1 0 -1.803198 2.301136 1.458920 14 6 0 -0.417624 2.069659 -0.129939 15 1 0 -0.292285 2.149314 -1.193166 16 1 0 0.403188 2.472634 0.436964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073551 0.000000 3 H 1.075871 1.801542 0.000000 4 C 1.388796 2.126855 2.130316 0.000000 5 H 2.120807 3.056039 2.437600 1.075869 0.000000 6 C 2.414323 2.706292 3.380235 1.389581 2.121143 7 H 2.706505 2.556320 3.757475 2.127517 3.056384 8 H 3.380165 3.757455 4.252970 2.130997 2.437612 9 C 3.155153 3.455471 4.043443 2.681337 3.201222 10 H 3.457250 4.030319 4.173078 2.782431 2.924646 11 H 4.043194 4.170491 5.005724 3.483567 4.045151 12 C 2.679419 2.779448 3.480831 2.876379 3.569275 13 H 3.198531 2.920556 4.041119 3.569226 4.418204 14 C 2.030596 2.402658 2.464589 2.679493 3.198634 15 H 2.402708 3.115723 2.555367 2.779589 2.920745 16 H 2.464593 2.555312 2.637368 3.480888 4.041204 6 7 8 9 10 6 C 0.000000 7 H 1.073830 0.000000 8 H 1.076066 1.802118 0.000000 9 C 2.032049 2.403517 2.467230 0.000000 10 H 2.403569 3.116157 2.556351 1.073822 0.000000 11 H 2.467187 2.556245 2.642718 1.076069 1.802116 12 C 2.681345 2.782382 3.483604 1.389583 2.127505 13 H 3.201189 2.924543 4.045151 2.121152 3.056378 14 C 3.155225 3.457300 4.043270 2.414321 2.706476 15 H 3.455577 4.030397 4.170603 2.706296 2.556298 16 H 4.043503 4.173121 5.005789 3.380235 3.757448 11 12 13 14 15 11 H 0.000000 12 C 2.131002 0.000000 13 H 2.437629 1.075868 0.000000 14 C 3.380170 1.388803 2.120818 0.000000 15 H 3.757461 2.126871 3.056054 1.073549 0.000000 16 H 4.252980 2.130321 2.437610 1.075872 1.801538 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 -0.981753 -1.207167 0.257260 2 1 0 -0.830433 -1.277360 1.317773 3 1 0 -1.302895 -2.127109 -0.198888 4 6 0 -1.410334 -0.001118 -0.281737 5 1 0 -1.796209 -0.001864 -1.286025 6 6 0 -0.983686 1.207155 0.255834 7 1 0 -0.833427 1.278958 1.316672 8 1 0 -1.306534 2.125858 -0.202065 9 6 0 0.982885 1.207767 -0.255855 10 1 0 0.832647 1.279436 -1.316697 11 1 0 1.305105 2.126697 0.202037 12 6 0 1.410307 -0.000213 0.281767 13 1 0 1.796117 -0.000695 1.286078 14 6 0 0.982575 -1.206554 -0.257269 15 1 0 0.831361 -1.276862 -1.317786 16 1 0 1.304301 -2.126281 0.198905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5818358 4.0172364 2.4649361 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 231.5146796934 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) = -231.619288318 A.U. after 11 cycles Convg = 0.6863D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000523217 0.000693038 -0.001097084 2 1 -0.000053751 0.000258339 0.000470214 3 1 -0.000015120 0.000035613 -0.000058512 4 6 -0.000479565 -0.000927833 0.000219989 5 1 0.000024663 -0.000003634 0.000017495 6 6 0.000859375 0.000944306 -0.001043897 7 1 -0.000115961 0.000258183 0.000257190 8 1 0.000095739 0.000163647 0.000035157 9 6 0.001019342 -0.000553508 0.001178252 10 1 0.000028418 -0.000279146 -0.000269107 11 1 0.000157796 -0.000110353 -0.000019566 12 6 -0.000772980 0.000674185 -0.000314004 13 1 0.000023590 0.000013564 -0.000014234 14 6 -0.000350711 -0.000875998 0.001049469 15 1 0.000109830 -0.000248882 -0.000468521 16 1 -0.000007447 -0.000041521 0.000057161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178252 RMS 0.000513588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001034453 RMS 0.000339866 Search for a saddle point. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 Eigenvalues --- -0.04327 0.00909 0.02053 0.02080 0.02152 Eigenvalues --- 0.02251 0.02311 0.02325 0.02406 0.02473 Eigenvalues --- 0.02711 0.02758 0.02795 0.02846 0.03210 Eigenvalues --- 0.04892 0.10759 0.14103 0.14797 0.14961 Eigenvalues --- 0.15364 0.15427 0.15578 0.15607 0.15723 Eigenvalues --- 0.15927 0.16330 0.20131 0.32467 0.32598 Eigenvalues --- 0.33156 0.34135 0.34293 0.35175 0.36373 Eigenvalues --- 0.36483 0.36485 0.37276 0.44136 0.44969 Eigenvalues --- 0.46706 0.482811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00428 0.00779 0.10987 -0.14592 -0.37294 R6 R7 R8 R9 R10 1 -0.08758 -0.21702 -0.08749 -0.21708 0.00032 R11 R12 R13 R14 R15 1 -0.12047 0.13875 -0.14605 -0.00031 -0.00782 R16 R17 R18 R19 R20 1 0.38309 0.10422 0.20856 0.13873 0.10434 R21 R22 R23 R24 R25 1 0.20838 -0.00024 -0.00786 -0.12049 0.00033 R26 R27 R28 A1 A2 1 0.10984 0.00430 0.00779 -0.03164 -0.05472 A3 A4 A5 A6 A7 1 -0.05880 -0.01083 -0.00085 0.01184 0.06066 A8 A9 A10 A11 A12 1 0.06278 0.02862 0.02857 0.06064 0.06283 A13 A14 A15 A16 A17 1 0.01181 -0.00078 -0.01085 -0.05477 -0.05882 A18 D1 D2 D3 D4 1 -0.03160 0.12865 0.12583 -0.15135 -0.15417 D5 D6 D7 D8 D9 1 0.13212 -0.15913 0.13369 -0.15756 0.13360 D10 D11 D12 D13 D14 1 0.13208 -0.15759 -0.15911 0.12591 -0.15414 D15 D16 1 0.12878 -0.15127 RFO step: Lambda0=1.985211932D-07 Lambda=-7.01620494D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00536474 RMS(Int)= 0.00001546 Iteration 2 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02872 0.00074 0.00000 0.00124 0.00124 2.02996 R2 2.03310 0.00000 0.00000 0.00002 0.00002 2.03312 R3 2.62444 -0.00046 0.00000 0.00073 0.00073 2.62518 R4 5.06337 0.00033 0.00000 -0.00544 -0.00544 5.05793 R5 3.83727 -0.00019 0.00000 -0.02074 -0.02073 3.81654 R6 4.54046 -0.00052 0.00000 -0.02355 -0.02355 4.51691 R7 4.65741 0.00001 0.00000 -0.01524 -0.01524 4.64217 R8 4.54036 -0.00052 0.00000 -0.02345 -0.02345 4.51691 R9 4.65740 0.00001 0.00000 -0.01520 -0.01519 4.64221 R10 2.03310 -0.00001 0.00000 0.00000 0.00000 2.03310 R11 2.62593 -0.00103 0.00000 0.00011 0.00011 2.62604 R12 5.06699 0.00008 0.00000 -0.00817 -0.00817 5.05882 R13 5.06351 0.00033 0.00000 -0.00561 -0.00562 5.05789 R14 2.02924 0.00053 0.00000 0.00087 0.00087 2.03012 R15 2.03347 -0.00012 0.00000 -0.00016 -0.00016 2.03331 R16 3.84002 -0.00007 0.00000 -0.02153 -0.02152 3.81850 R17 4.54209 -0.00053 0.00000 -0.02214 -0.02214 4.51994 R18 4.66231 -0.00005 0.00000 -0.01821 -0.01820 4.64411 R19 5.06701 0.00008 0.00000 -0.00822 -0.00822 5.05879 R20 4.54199 -0.00053 0.00000 -0.02207 -0.02207 4.51992 R21 4.66239 -0.00005 0.00000 -0.01830 -0.01830 4.64409 R22 2.02923 0.00054 0.00000 0.00089 0.00089 2.03012 R23 2.03347 -0.00013 0.00000 -0.00016 -0.00016 2.03331 R24 2.62593 -0.00103 0.00000 0.00010 0.00010 2.62604 R25 2.03310 -0.00001 0.00000 0.00000 0.00000 2.03310 R26 2.62446 -0.00047 0.00000 0.00072 0.00072 2.62518 R27 2.02871 0.00074 0.00000 0.00124 0.00124 2.02996 R28 2.03310 0.00000 0.00000 0.00002 0.00002 2.03312 A1 1.98777 0.00004 0.00000 -0.00127 -0.00128 1.98649 A2 2.07564 -0.00006 0.00000 -0.00079 -0.00079 2.07485 A3 2.07818 -0.00003 0.00000 -0.00085 -0.00085 2.07733 A4 2.06277 0.00025 0.00000 0.00018 0.00017 2.06294 A5 2.10623 -0.00064 0.00000 -0.00275 -0.00276 2.10347 A6 2.06218 0.00030 0.00000 0.00036 0.00035 2.06253 A7 2.07520 -0.00004 0.00000 -0.00049 -0.00050 2.07470 A8 2.07788 -0.00001 0.00000 -0.00069 -0.00069 2.07719 A9 1.98808 0.00001 0.00000 -0.00126 -0.00127 1.98681 A10 1.98808 0.00001 0.00000 -0.00126 -0.00127 1.98681 A11 2.07518 -0.00004 0.00000 -0.00049 -0.00049 2.07469 A12 2.07788 -0.00001 0.00000 -0.00069 -0.00069 2.07719 A13 2.06219 0.00030 0.00000 0.00035 0.00034 2.06253 A14 2.10622 -0.00063 0.00000 -0.00274 -0.00275 2.10347 A15 2.06277 0.00024 0.00000 0.00017 0.00016 2.06294 A16 2.07566 -0.00006 0.00000 -0.00080 -0.00081 2.07485 A17 2.07817 -0.00003 0.00000 -0.00084 -0.00085 2.07733 A18 1.98777 0.00004 0.00000 -0.00127 -0.00128 1.98649 D1 -2.87487 0.00002 0.00000 0.00347 0.00347 -2.87140 D2 0.61379 0.00025 0.00000 0.01051 0.01051 0.62429 D3 -0.31299 -0.00006 0.00000 -0.00234 -0.00234 -0.31532 D4 -3.10751 0.00016 0.00000 0.00469 0.00469 -3.10282 D5 -0.61473 -0.00025 0.00000 -0.00964 -0.00964 -0.62437 D6 3.10728 -0.00018 0.00000 -0.00470 -0.00470 3.10258 D7 2.87381 -0.00002 0.00000 -0.00257 -0.00257 2.87124 D8 0.31264 0.00005 0.00000 0.00237 0.00237 0.31501 D9 2.87382 -0.00002 0.00000 -0.00258 -0.00258 2.87124 D10 -0.61470 -0.00026 0.00000 -0.00967 -0.00967 -0.62437 D11 0.31266 0.00005 0.00000 0.00235 0.00234 0.31501 D12 3.10732 -0.00019 0.00000 -0.00474 -0.00475 3.10258 D13 0.61376 0.00025 0.00000 0.01053 0.01053 0.62429 D14 -3.10752 0.00016 0.00000 0.00470 0.00470 -3.10282 D15 -2.87488 0.00003 0.00000 0.00347 0.00347 -2.87141 D16 -0.31297 -0.00006 0.00000 -0.00236 -0.00235 -0.31533 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.012526 0.001800 NO RMS Displacement 0.005366 0.001200 NO Predicted change in Energy=-3.515207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018422 0.088433 -0.001375 2 1 0 -0.004695 0.037476 1.071535 3 1 0 0.958697 0.055315 -0.450443 4 6 0 -1.093698 -0.464221 -0.685618 5 1 0 -0.988794 -0.638080 -1.742151 6 6 0 -2.376652 -0.397954 -0.155777 7 1 0 -2.503308 -0.477988 0.908017 8 1 0 -3.197016 -0.801762 -0.722946 9 6 0 -2.775695 1.578893 -0.281918 10 1 0 -2.788953 1.630112 -1.354905 11 1 0 -3.752934 1.612312 0.167108 12 6 0 -1.700013 2.131138 0.402939 13 1 0 -1.805591 2.304850 1.459428 14 6 0 -0.417347 2.064319 -0.126341 15 1 0 -0.290182 2.144303 -1.189992 16 1 0 0.403028 2.467792 0.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074207 0.000000 3 H 1.075882 1.801349 0.000000 4 C 1.389184 2.127254 2.130153 0.000000 5 H 2.121260 3.056412 2.437628 1.075869 0.000000 6 C 2.412812 2.705933 3.378881 1.389638 2.121413 7 H 2.706009 2.556464 3.757034 2.127642 3.056594 8 H 3.378842 3.757046 4.251917 2.130557 2.437583 9 C 3.146861 3.447643 4.036754 2.677014 3.200042 10 H 3.447414 4.021964 4.164484 2.776340 2.921511 11 H 4.036976 4.165020 5.000508 3.480038 4.043514 12 C 2.676539 2.775706 3.479374 2.878968 3.574326 13 H 3.200067 2.921417 4.043428 3.574321 4.424715 14 C 2.019625 2.390247 2.456550 2.676519 3.200055 15 H 2.390244 3.103986 2.543719 2.775685 2.921403 16 H 2.456531 2.543702 2.631204 3.479344 4.043408 6 7 8 9 10 6 C 0.000000 7 H 1.074292 0.000000 8 H 1.075983 1.801694 0.000000 9 C 2.020661 2.391840 2.457546 0.000000 10 H 2.391851 3.105880 2.545564 1.074291 0.000000 11 H 2.457555 2.545558 2.632298 1.075982 1.801694 12 C 2.676996 2.776314 3.480019 1.389639 2.127636 13 H 3.200023 2.921481 4.043496 2.121415 3.056591 14 C 3.146828 3.447383 4.036944 2.412809 2.705997 15 H 3.447612 4.021937 4.164987 2.705931 2.556452 16 H 4.036718 4.164450 5.000474 3.378880 3.757024 11 12 13 14 15 11 H 0.000000 12 C 2.130559 0.000000 13 H 2.437590 1.075868 0.000000 14 C 3.378841 1.389185 2.121259 0.000000 15 H 3.757045 2.127258 3.056414 1.074207 0.000000 16 H 4.251918 2.130154 2.437628 1.075883 1.801351 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 -0.976903 -1.206194 0.256470 2 1 0 -0.821435 -1.278296 1.316918 3 1 0 -1.300876 -2.125664 -0.198655 4 6 0 -1.412523 0.000107 -0.277293 5 1 0 -1.805236 0.000522 -1.278927 6 6 0 -0.976857 1.206618 0.257143 7 1 0 -0.821491 1.278168 1.317731 8 1 0 -1.300835 2.126253 -0.197882 9 6 0 0.977262 1.206310 -0.257142 10 1 0 0.821932 1.277905 -1.317730 11 1 0 1.301541 2.125838 0.197884 12 6 0 1.412524 -0.000346 0.277296 13 1 0 1.805229 -0.000069 1.278932 14 6 0 0.976498 -1.206499 -0.256474 15 1 0 0.821004 -1.278547 -1.316923 16 1 0 1.300159 -2.126080 0.198651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897373 4.0344958 2.4714445 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 231.7557417461 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) = -231.619321514 A.U. after 10 cycles Convg = 0.6115D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074485 0.000023165 0.000232835 2 1 0.000025192 -0.000127501 0.000017599 3 1 0.000058758 -0.000010925 -0.000050783 4 6 -0.000376517 -0.000099549 0.000028975 5 1 0.000011668 0.000010626 0.000010326 6 6 0.000360942 0.000102772 0.000008070 7 1 0.000001704 -0.000065324 -0.000055877 8 1 0.000012198 -0.000004865 0.000002080 9 6 0.000373202 0.000048322 0.000040438 10 1 -0.000031654 0.000058169 0.000052980 11 1 0.000009165 0.000008778 -0.000000379 12 6 -0.000376589 -0.000056654 -0.000079531 13 1 0.000015810 -0.000004746 -0.000008059 14 6 -0.000025907 -0.000043000 -0.000238318 15 1 -0.000025381 0.000127955 -0.000016912 16 1 0.000041895 0.000032775 0.000056557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376589 RMS 0.000126650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000339421 RMS 0.000077719 Search for a saddle point. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04338 0.00892 0.02053 0.02080 0.02168 Eigenvalues --- 0.02251 0.02325 0.02337 0.02419 0.02479 Eigenvalues --- 0.02718 0.02769 0.02858 0.02914 0.03241 Eigenvalues --- 0.05079 0.10647 0.14040 0.14744 0.14927 Eigenvalues --- 0.15341 0.15406 0.15560 0.15589 0.15719 Eigenvalues --- 0.15933 0.16328 0.20038 0.32454 0.32577 Eigenvalues --- 0.33171 0.34146 0.34286 0.35200 0.36383 Eigenvalues --- 0.36483 0.36485 0.37345 0.44164 0.44952 Eigenvalues --- 0.46690 0.482461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00396 -0.00814 -0.11058 0.14837 0.37943 R6 R7 R8 R9 R10 1 0.09311 0.22062 0.09299 0.22071 -0.00030 R11 R12 R13 R14 R15 1 0.12101 -0.13705 0.14849 0.00073 0.00778 R16 R17 R18 R19 R20 1 -0.37716 -0.09713 -0.20447 -0.13708 -0.09727 R21 R22 R23 R24 R25 1 -0.20429 0.00066 0.00780 0.12103 -0.00030 R26 R27 R28 A1 A2 1 -0.11055 -0.00398 -0.00813 0.03273 0.05550 A3 A4 A5 A6 A7 1 0.05969 0.01078 0.00163 -0.01202 -0.06099 A8 A9 A10 A11 A12 1 -0.06250 -0.02852 -0.02847 -0.06098 -0.06254 A13 A14 A15 A16 A17 1 -0.01198 0.00155 0.01081 0.05555 0.05971 A18 D1 D2 D3 D4 1 0.03269 -0.12997 -0.12883 0.15221 0.15335 D5 D6 D7 D8 D9 1 -0.12845 0.15984 -0.13183 0.15646 -0.13173 D10 D11 D12 D13 D14 1 -0.12840 0.15650 0.15983 -0.12891 0.15331 D15 D16 1 -0.13009 0.15213 RFO step: Lambda0=1.336429477D-07 Lambda=-2.32161679D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116955 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 -0.00005 0.00000 0.00003 0.00003 2.02998 R2 2.03312 0.00008 0.00000 0.00022 0.00022 2.03334 R3 2.62518 0.00005 0.00000 -0.00018 -0.00018 2.62500 R4 5.05793 -0.00001 0.00000 -0.00050 -0.00050 5.05743 R5 3.81654 0.00000 0.00000 0.00085 0.00086 3.81739 R6 4.51691 0.00014 0.00000 0.00413 0.00413 4.52103 R7 4.64217 -0.00001 0.00000 0.00001 0.00001 4.64218 R8 4.51691 0.00014 0.00000 0.00413 0.00413 4.52104 R9 4.64221 -0.00001 0.00000 -0.00007 -0.00007 4.64214 R10 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R11 2.62604 -0.00034 0.00000 -0.00057 -0.00057 2.62546 R12 5.05882 -0.00008 0.00000 -0.00019 -0.00019 5.05863 R13 5.05789 -0.00001 0.00000 -0.00042 -0.00042 5.05747 R14 2.03012 -0.00006 0.00000 -0.00010 -0.00010 2.03002 R15 2.03331 -0.00001 0.00000 -0.00005 -0.00005 2.03327 R16 3.81850 0.00005 0.00000 -0.00077 -0.00077 3.81773 R17 4.51994 0.00002 0.00000 0.00095 0.00095 4.52089 R18 4.64411 0.00001 0.00000 -0.00045 -0.00045 4.64365 R19 5.05879 -0.00007 0.00000 -0.00010 -0.00010 5.05868 R20 4.51992 0.00002 0.00000 0.00098 0.00098 4.52090 R21 4.64409 0.00001 0.00000 -0.00040 -0.00040 4.64369 R22 2.03012 -0.00006 0.00000 -0.00010 -0.00010 2.03002 R23 2.03331 -0.00001 0.00000 -0.00004 -0.00004 2.03327 R24 2.62604 -0.00034 0.00000 -0.00057 -0.00057 2.62546 R25 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R26 2.62518 0.00005 0.00000 -0.00018 -0.00018 2.62500 R27 2.02996 -0.00005 0.00000 0.00003 0.00003 2.02998 R28 2.03312 0.00008 0.00000 0.00022 0.00022 2.03334 A1 1.98649 0.00002 0.00000 0.00001 0.00001 1.98650 A2 2.07485 0.00001 0.00000 -0.00010 -0.00010 2.07475 A3 2.07733 -0.00004 0.00000 -0.00033 -0.00033 2.07700 A4 2.06294 0.00003 0.00000 0.00010 0.00010 2.06304 A5 2.10347 -0.00012 0.00000 -0.00058 -0.00058 2.10289 A6 2.06253 0.00007 0.00000 0.00023 0.00023 2.06276 A7 2.07470 0.00000 0.00000 -0.00022 -0.00022 2.07448 A8 2.07719 -0.00002 0.00000 -0.00041 -0.00041 2.07677 A9 1.98681 -0.00001 0.00000 -0.00028 -0.00028 1.98653 A10 1.98681 -0.00001 0.00000 -0.00028 -0.00028 1.98653 A11 2.07469 0.00000 0.00000 -0.00021 -0.00021 2.07448 A12 2.07719 -0.00002 0.00000 -0.00042 -0.00042 2.07677 A13 2.06253 0.00007 0.00000 0.00023 0.00023 2.06276 A14 2.10347 -0.00011 0.00000 -0.00058 -0.00058 2.10289 A15 2.06294 0.00003 0.00000 0.00010 0.00010 2.06304 A16 2.07485 0.00001 0.00000 -0.00011 -0.00011 2.07474 A17 2.07733 -0.00004 0.00000 -0.00033 -0.00033 2.07700 A18 1.98649 0.00002 0.00000 0.00001 0.00001 1.98650 D1 -2.87140 0.00000 0.00000 0.00032 0.00032 -2.87108 D2 0.62429 0.00003 0.00000 0.00105 0.00105 0.62534 D3 -0.31532 -0.00003 0.00000 -0.00046 -0.00046 -0.31578 D4 -3.10282 0.00001 0.00000 0.00027 0.00027 -3.10255 D5 -0.62437 -0.00007 0.00000 -0.00163 -0.00163 -0.62599 D6 3.10258 -0.00002 0.00000 0.00013 0.00013 3.10272 D7 2.87124 -0.00003 0.00000 -0.00087 -0.00087 2.87037 D8 0.31501 0.00002 0.00000 0.00089 0.00089 0.31589 D9 2.87124 -0.00002 0.00000 -0.00087 -0.00087 2.87037 D10 -0.62437 -0.00007 0.00000 -0.00162 -0.00162 -0.62599 D11 0.31501 0.00002 0.00000 0.00089 0.00089 0.31590 D12 3.10258 -0.00002 0.00000 0.00014 0.00014 3.10272 D13 0.62429 0.00003 0.00000 0.00105 0.00105 0.62534 D14 -3.10282 0.00001 0.00000 0.00027 0.00027 -3.10255 D15 -2.87141 0.00000 0.00000 0.00033 0.00033 -2.87108 D16 -0.31533 -0.00003 0.00000 -0.00045 -0.00045 -0.31578 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.002899 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-1.093906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018903 0.088186 -0.000226 2 1 0 -0.005699 0.036233 1.072656 3 1 0 0.958519 0.055137 -0.448921 4 6 0 -1.093542 -0.464354 -0.685367 5 1 0 -0.988105 -0.637540 -1.741942 6 6 0 -2.376374 -0.397720 -0.156070 7 1 0 -2.503304 -0.479243 0.907523 8 1 0 -3.196350 -0.801513 -0.723764 9 6 0 -2.775352 1.578765 -0.281583 10 1 0 -2.789474 1.631217 -1.354448 11 1 0 -3.752299 1.612306 0.168013 12 6 0 -1.699867 2.131336 0.402705 13 1 0 -1.804707 2.304652 1.459317 14 6 0 -0.417709 2.064409 -0.127541 15 1 0 -0.291416 2.145100 -1.191256 16 1 0 0.403005 2.467969 0.439327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074221 0.000000 3 H 1.075999 1.801464 0.000000 4 C 1.389089 2.127119 2.129961 0.000000 5 H 2.121227 3.056314 2.437426 1.075854 0.000000 6 C 2.412065 2.705214 3.378217 1.389335 2.121272 7 H 2.705223 2.555585 3.756291 2.127192 3.056232 8 H 3.378052 3.756221 4.251156 2.130012 2.437195 9 C 3.146267 3.447367 4.036241 2.676913 3.199830 10 H 3.448321 4.022960 4.165509 2.777638 2.922729 11 H 4.036024 4.164060 4.999719 3.479909 4.043576 12 C 2.676275 2.776417 3.478920 2.879086 3.573904 13 H 3.198763 2.920900 4.041919 3.573908 4.423957 14 C 2.020077 2.392430 2.456515 2.676297 3.198777 15 H 2.392427 3.107129 2.545849 2.776433 2.920910 16 H 2.456538 2.545876 2.630464 3.478953 4.041944 6 7 8 9 10 6 C 0.000000 7 H 1.074238 0.000000 8 H 1.075958 1.801463 0.000000 9 C 2.020254 2.392359 2.457333 0.000000 10 H 2.392351 3.106839 2.545876 1.074239 0.000000 11 H 2.457316 2.545868 2.632654 1.075959 1.801465 12 C 2.676941 2.777674 3.479942 1.389335 2.127192 13 H 3.199858 2.922770 4.043609 2.121272 3.056232 14 C 3.146309 3.448367 4.036067 2.412065 2.705222 15 H 3.447403 4.022996 4.164098 2.705213 2.555582 16 H 4.036288 4.165561 4.999765 3.378217 3.756289 11 12 13 14 15 11 H 0.000000 12 C 2.130012 0.000000 13 H 2.437196 1.075854 0.000000 14 C 3.378053 1.389089 2.121226 0.000000 15 H 3.756220 2.127118 3.056312 1.074221 0.000000 16 H 4.251156 2.129961 2.437426 1.075998 1.801462 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 0.976483 -1.206107 -0.257193 2 1 0 0.822344 -1.277433 -1.317902 3 1 0 1.299817 -2.126035 0.197738 4 6 0 1.412503 -0.000560 0.277699 5 1 0 1.804212 -0.000953 1.279709 6 6 0 0.977326 1.205958 -0.256332 7 1 0 0.823902 1.278151 -1.317103 8 1 0 1.301603 2.125120 0.199377 9 6 0 -0.976798 1.206356 0.256334 10 1 0 -0.823335 1.278478 1.317106 11 1 0 -1.300678 2.125662 -0.199370 12 6 0 -1.412505 0.000030 -0.277697 13 1 0 -1.804221 -0.000190 -1.279705 14 6 0 -0.977008 -1.205710 0.257188 15 1 0 -0.822895 -1.277104 1.317897 16 1 0 -1.300747 -2.125494 -0.197742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915461 4.0340569 2.4720656 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 231.7728580952 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) = -231.619322223 A.U. after 13 cycles Convg = 0.2525D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177997 -0.000029236 -0.000033715 2 1 -0.000004450 0.000036389 0.000016449 3 1 0.000009461 -0.000010739 0.000013278 4 6 -0.000146617 -0.000001533 -0.000052516 5 1 0.000016827 0.000005527 0.000004885 6 6 0.000017743 -0.000017822 0.000002694 7 1 -0.000022393 0.000027973 0.000010104 8 1 -0.000046683 0.000013750 -0.000001438 9 6 0.000005566 0.000023735 -0.000001705 10 1 -0.000008507 -0.000033774 -0.000011162 11 1 -0.000037119 -0.000029843 -0.000004550 12 6 -0.000141506 -0.000058400 0.000034102 13 1 0.000018022 0.000001692 -0.000002499 14 6 0.000142156 0.000094241 0.000053480 15 1 0.000012429 -0.000034752 -0.000016045 16 1 0.000007074 0.000012790 -0.000011363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177997 RMS 0.000051585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141720 RMS 0.000037887 Search for a saddle point. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04457 0.00903 0.02053 0.02080 0.02153 Eigenvalues --- 0.02250 0.02277 0.02326 0.02480 0.02480 Eigenvalues --- 0.02546 0.02772 0.02860 0.03009 0.04119 Eigenvalues --- 0.05329 0.10651 0.14037 0.14794 0.14921 Eigenvalues --- 0.15340 0.15404 0.15557 0.15596 0.15714 Eigenvalues --- 0.15956 0.16329 0.20338 0.32451 0.32579 Eigenvalues --- 0.33160 0.34139 0.34399 0.35121 0.36381 Eigenvalues --- 0.36484 0.36487 0.37620 0.43948 0.44953 Eigenvalues --- 0.46691 0.493881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00067 -0.00923 -0.10264 0.15595 0.38122 R6 R7 R8 R9 R10 1 0.10373 0.22568 0.10350 0.22609 -0.00066 R11 R12 R13 R14 R15 1 0.12228 -0.14220 0.15559 0.00189 0.01041 R16 R17 R18 R19 R20 1 -0.37530 -0.08925 -0.21317 -0.14292 -0.08943 R21 R22 R23 R24 R25 1 -0.21336 0.00172 0.01035 0.12237 -0.00066 R26 R27 R28 A1 A2 1 -0.10265 -0.00069 -0.00907 0.03007 0.05325 A3 A4 A5 A6 A7 1 0.06098 0.00523 0.00722 -0.01254 -0.05732 A8 A9 A10 A11 A12 1 -0.05832 -0.03238 -0.03236 -0.05725 -0.05834 A13 A14 A15 A16 A17 1 -0.01250 0.00714 0.00528 0.05334 0.06092 A18 D1 D2 D3 D4 1 0.03004 -0.12380 -0.12097 0.15038 0.15321 D5 D6 D7 D8 D9 1 -0.12513 0.15606 -0.12582 0.15536 -0.12572 D10 D11 D12 D13 D14 1 -0.12498 0.15533 0.15607 -0.12108 0.15307 D15 D16 1 -0.12387 0.15027 RFO step: Lambda0=1.033953433D-09 Lambda=-4.68182536D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095761 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00003 0.00000 0.00007 0.00007 2.03006 R2 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R3 2.62500 0.00014 0.00000 0.00025 0.00025 2.62525 R4 5.05743 0.00006 0.00000 0.00100 0.00100 5.05842 R5 3.81739 -0.00001 0.00000 0.00043 0.00043 3.81782 R6 4.52103 -0.00003 0.00000 -0.00045 -0.00045 4.52059 R7 4.64218 0.00002 0.00000 0.00097 0.00098 4.64316 R8 4.52104 -0.00003 0.00000 -0.00045 -0.00045 4.52058 R9 4.64214 0.00002 0.00000 0.00104 0.00104 4.64318 R10 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R11 2.62546 0.00004 0.00000 -0.00002 -0.00002 2.62544 R12 5.05863 -0.00003 0.00000 -0.00020 -0.00020 5.05843 R13 5.05747 0.00006 0.00000 0.00093 0.00093 5.05840 R14 2.03002 0.00001 0.00000 0.00001 0.00001 2.03002 R15 2.03327 0.00004 0.00000 0.00008 0.00008 2.03335 R16 3.81773 -0.00001 0.00000 0.00073 0.00073 3.81846 R17 4.52089 0.00000 0.00000 0.00065 0.00065 4.52154 R18 4.64365 -0.00002 0.00000 -0.00018 -0.00018 4.64348 R19 5.05868 -0.00003 0.00000 -0.00029 -0.00029 5.05840 R20 4.52090 0.00000 0.00000 0.00063 0.00063 4.52154 R21 4.64369 -0.00002 0.00000 -0.00023 -0.00023 4.64346 R22 2.03002 0.00001 0.00000 0.00001 0.00001 2.03002 R23 2.03327 0.00004 0.00000 0.00008 0.00008 2.03335 R24 2.62546 0.00005 0.00000 -0.00002 -0.00002 2.62544 R25 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R26 2.62500 0.00014 0.00000 0.00025 0.00025 2.62525 R27 2.02998 0.00003 0.00000 0.00007 0.00007 2.03006 R28 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 A1 1.98650 -0.00001 0.00000 -0.00007 -0.00007 1.98643 A2 2.07475 0.00000 0.00000 -0.00006 -0.00006 2.07469 A3 2.07700 0.00002 0.00000 0.00006 0.00006 2.07706 A4 2.06304 -0.00005 0.00000 -0.00017 -0.00017 2.06287 A5 2.10289 0.00007 0.00000 0.00025 0.00025 2.10314 A6 2.06276 -0.00002 0.00000 0.00000 0.00000 2.06275 A7 2.07448 0.00002 0.00000 0.00026 0.00026 2.07474 A8 2.07677 0.00003 0.00000 0.00028 0.00028 2.07705 A9 1.98653 -0.00003 0.00000 0.00002 0.00002 1.98655 A10 1.98653 -0.00003 0.00000 0.00002 0.00002 1.98655 A11 2.07448 0.00002 0.00000 0.00026 0.00026 2.07474 A12 2.07677 0.00003 0.00000 0.00028 0.00028 2.07706 A13 2.06276 -0.00001 0.00000 0.00000 0.00000 2.06276 A14 2.10289 0.00007 0.00000 0.00025 0.00025 2.10314 A15 2.06304 -0.00005 0.00000 -0.00017 -0.00017 2.06287 A16 2.07474 0.00000 0.00000 -0.00006 -0.00006 2.07469 A17 2.07700 0.00002 0.00000 0.00006 0.00006 2.07706 A18 1.98650 -0.00001 0.00000 -0.00007 -0.00007 1.98643 D1 -2.87108 0.00000 0.00000 0.00024 0.00024 -2.87084 D2 0.62534 -0.00002 0.00000 0.00001 0.00001 0.62535 D3 -0.31578 0.00001 0.00000 0.00010 0.00010 -0.31568 D4 -3.10255 -0.00001 0.00000 -0.00014 -0.00014 -3.10268 D5 -0.62599 0.00004 0.00000 0.00090 0.00090 -0.62509 D6 3.10272 0.00000 0.00000 -0.00014 -0.00014 3.10258 D7 2.87037 0.00002 0.00000 0.00070 0.00070 2.87107 D8 0.31589 -0.00002 0.00000 -0.00034 -0.00034 0.31555 D9 2.87037 0.00002 0.00000 0.00070 0.00070 2.87107 D10 -0.62599 0.00004 0.00000 0.00090 0.00090 -0.62509 D11 0.31590 -0.00002 0.00000 -0.00034 -0.00034 0.31555 D12 3.10272 0.00000 0.00000 -0.00014 -0.00014 3.10258 D13 0.62534 -0.00002 0.00000 0.00000 0.00000 0.62535 D14 -3.10255 -0.00001 0.00000 -0.00014 -0.00014 -3.10269 D15 -2.87108 0.00000 0.00000 0.00024 0.00024 -2.87084 D16 -0.31578 0.00001 0.00000 0.00010 0.00010 -0.31569 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002459 0.001800 NO RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-2.335799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018555 0.088087 -0.000928 2 1 0 -0.004623 0.036055 1.071980 3 1 0 0.958576 0.054902 -0.450222 4 6 0 -1.093834 -0.464403 -0.685372 5 1 0 -0.988930 -0.637692 -1.741978 6 6 0 -2.376387 -0.397867 -0.155419 7 1 0 -2.502975 -0.478610 0.908279 8 1 0 -3.196877 -0.801476 -0.722585 9 6 0 -2.775373 1.578927 -0.282238 10 1 0 -2.788866 1.630808 -1.355142 11 1 0 -3.752646 1.612119 0.166776 12 6 0 -1.700173 2.131256 0.402671 13 1 0 -1.805539 2.304449 1.459248 14 6 0 -0.417543 2.064596 -0.126808 15 1 0 -0.290616 2.145653 -1.190458 16 1 0 0.402784 2.468135 0.440618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.075988 1.801445 0.000000 4 C 1.389221 2.127234 2.130108 0.000000 5 H 2.121235 3.056330 2.437436 1.075849 0.000000 6 C 2.412342 2.705562 3.378444 1.389323 2.121255 7 H 2.705577 2.556060 3.756660 2.127346 3.056387 8 H 3.378438 3.756649 4.251512 2.130209 2.437420 9 C 3.146710 3.448393 4.036488 2.676804 3.199315 10 H 3.447971 4.023204 4.164814 2.776982 2.921559 11 H 4.036612 4.165459 5.000122 3.479566 4.042662 12 C 2.676803 2.777181 3.479600 2.879050 3.573858 13 H 3.199638 2.922138 4.043126 3.573857 4.423899 14 C 2.020303 2.392190 2.457064 2.676788 3.199627 15 H 2.392191 3.106577 2.545519 2.777168 2.922127 16 H 2.457054 2.545508 2.631766 3.479583 4.043112 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.076002 1.801516 0.000000 9 C 2.020640 2.392695 2.457211 0.000000 10 H 2.392696 3.107162 2.546096 1.074243 0.000000 11 H 2.457222 2.546105 2.631593 1.076001 1.801515 12 C 2.676788 2.776964 3.479546 1.389324 2.127347 13 H 3.199301 2.921541 4.042645 2.121257 3.056388 14 C 3.146683 3.447946 4.036585 2.412342 2.705577 15 H 3.448368 4.023182 4.165432 2.705561 2.556059 16 H 4.036462 4.164787 5.000096 3.378445 3.756661 11 12 13 14 15 11 H 0.000000 12 C 2.130210 0.000000 13 H 2.437422 1.075849 0.000000 14 C 3.378438 1.389221 2.121235 0.000000 15 H 3.756647 2.127234 3.056330 1.074259 0.000000 16 H 4.251512 2.130108 2.437436 1.075989 1.801446 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 0.977201 1.206063 0.256502 2 1 0 0.823325 1.278143 1.317237 3 1 0 1.301030 2.125526 -0.198990 4 6 0 1.412485 -0.000207 -0.277704 5 1 0 1.804176 -0.000496 -1.279716 6 6 0 0.976929 -1.206279 0.256993 7 1 0 0.822796 -1.277917 1.317704 8 1 0 1.300499 -2.125985 -0.198225 9 6 0 -0.977248 -1.206039 -0.256991 10 1 0 -0.823135 -1.277720 -1.317702 11 1 0 -1.301059 -2.125659 0.198228 12 6 0 -1.412484 0.000150 0.277705 13 1 0 -1.804174 -0.000033 1.279718 14 6 0 -0.976883 1.206303 -0.256505 15 1 0 -0.822989 1.278339 -1.317241 16 1 0 -1.300471 2.125853 0.198985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906680 4.0336312 2.4716395 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 231.7582533120 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) = -231.619322430 A.U. after 13 cycles Convg = 0.7620D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046311 0.000009975 0.000057945 2 1 -0.000003137 0.000008676 -0.000007958 3 1 0.000003496 0.000004010 -0.000004856 4 6 -0.000111267 -0.000007547 -0.000013443 5 1 0.000003108 -0.000000101 -0.000001265 6 6 0.000053055 -0.000004152 -0.000062986 7 1 -0.000005486 0.000024413 -0.000002356 8 1 0.000006458 -0.000002399 0.000006955 9 6 0.000042142 0.000022758 0.000069329 10 1 0.000004490 -0.000024710 0.000002026 11 1 0.000005336 0.000004221 -0.000005635 12 6 -0.000105838 -0.000036914 -0.000001274 13 1 0.000002484 0.000001225 0.000001601 14 6 0.000055718 0.000012104 -0.000050627 15 1 -0.000000368 -0.000009416 0.000007729 16 1 0.000003496 -0.000002143 0.000004817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111267 RMS 0.000033025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063476 RMS 0.000018678 Search for a saddle point. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 Eigenvalues --- -0.04560 0.00531 0.02053 0.02080 0.02156 Eigenvalues --- 0.02213 0.02251 0.02326 0.02406 0.02480 Eigenvalues --- 0.02770 0.02860 0.02985 0.03678 0.04803 Eigenvalues --- 0.05313 0.10652 0.14039 0.14788 0.14904 Eigenvalues --- 0.15341 0.15405 0.15558 0.15597 0.15658 Eigenvalues --- 0.15939 0.16329 0.20415 0.32454 0.32579 Eigenvalues --- 0.33162 0.34157 0.34438 0.34973 0.36381 Eigenvalues --- 0.36484 0.36488 0.37623 0.43395 0.44951 Eigenvalues --- 0.46692 0.497491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00099 0.01071 0.10207 -0.11802 -0.34439 R6 R7 R8 R9 R10 1 -0.07864 -0.17217 -0.07864 -0.17066 0.00080 R11 R12 R13 R14 R15 1 -0.12872 0.13886 -0.11949 -0.00126 -0.01172 R16 R17 R18 R19 R20 1 0.41023 0.13092 0.21165 0.13716 0.13050 R21 R22 R23 R24 R25 1 0.21023 -0.00104 -0.01156 -0.12888 0.00080 R26 R27 R28 A1 A2 1 0.10209 0.00101 0.01044 -0.03163 -0.05495 A3 A4 A5 A6 A7 1 -0.06369 -0.00557 -0.00604 0.01474 0.06347 A8 A9 A10 A11 A12 1 0.06462 0.03674 0.03674 0.06343 0.06460 A13 A14 A15 A16 A17 1 0.01467 -0.00591 -0.00560 -0.05507 -0.06358 A18 D1 D2 D3 D4 1 -0.03160 0.13658 0.12375 -0.14896 -0.16179 D5 D6 D7 D8 D9 1 0.15696 -0.15711 0.14816 -0.16591 0.14799 D10 D11 D12 D13 D14 1 0.15685 -0.16597 -0.15711 0.12376 -0.16173 D15 D16 1 0.13664 -0.14885 RFO step: Lambda0=1.366948761D-08 Lambda=-1.19754589D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044268 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R2 2.03332 0.00001 0.00000 0.00004 0.00004 2.03336 R3 2.62525 0.00006 0.00000 0.00005 0.00005 2.62529 R4 5.05842 0.00000 0.00000 0.00019 0.00019 5.05862 R5 3.81782 -0.00001 0.00000 0.00098 0.00098 3.81879 R6 4.52059 0.00001 0.00000 0.00081 0.00081 4.52140 R7 4.64316 -0.00001 0.00000 0.00072 0.00072 4.64388 R8 4.52058 0.00001 0.00000 0.00081 0.00081 4.52139 R9 4.64318 -0.00001 0.00000 0.00069 0.00069 4.64387 R10 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R11 2.62544 -0.00006 0.00000 -0.00009 -0.00009 2.62535 R12 5.05843 0.00000 0.00000 0.00041 0.00041 5.05884 R13 5.05840 0.00000 0.00000 0.00025 0.00025 5.05865 R14 2.03002 0.00002 0.00000 0.00002 0.00002 2.03004 R15 2.03335 -0.00002 0.00000 -0.00004 -0.00004 2.03331 R16 3.81846 0.00001 0.00000 0.00031 0.00031 3.81877 R17 4.52154 -0.00004 0.00000 -0.00061 -0.00061 4.52093 R18 4.64348 0.00001 0.00000 0.00040 0.00040 4.64387 R19 5.05840 0.00000 0.00000 0.00047 0.00047 5.05886 R20 4.52154 -0.00004 0.00000 -0.00060 -0.00060 4.52093 R21 4.64346 0.00001 0.00000 0.00044 0.00044 4.64389 R22 2.03002 0.00002 0.00000 0.00002 0.00002 2.03004 R23 2.03335 -0.00001 0.00000 -0.00004 -0.00004 2.03331 R24 2.62544 -0.00006 0.00000 -0.00009 -0.00009 2.62535 R25 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R26 2.62525 0.00006 0.00000 0.00005 0.00005 2.62530 R27 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R28 2.03332 0.00001 0.00000 0.00004 0.00004 2.03336 A1 1.98643 0.00000 0.00000 0.00009 0.00009 1.98652 A2 2.07469 0.00001 0.00000 0.00013 0.00013 2.07481 A3 2.07706 0.00000 0.00000 0.00006 0.00006 2.07711 A4 2.06287 0.00000 0.00000 -0.00002 -0.00002 2.06285 A5 2.10314 0.00000 0.00000 0.00007 0.00007 2.10321 A6 2.06275 0.00001 0.00000 0.00004 0.00004 2.06280 A7 2.07474 0.00000 0.00000 0.00004 0.00004 2.07479 A8 2.07705 0.00001 0.00000 0.00009 0.00009 2.07714 A9 1.98655 0.00000 0.00000 0.00003 0.00003 1.98659 A10 1.98655 0.00000 0.00000 0.00004 0.00004 1.98659 A11 2.07474 0.00000 0.00000 0.00004 0.00004 2.07478 A12 2.07706 0.00001 0.00000 0.00009 0.00009 2.07714 A13 2.06276 0.00001 0.00000 0.00004 0.00004 2.06280 A14 2.10314 0.00000 0.00000 0.00007 0.00007 2.10321 A15 2.06287 0.00000 0.00000 -0.00001 -0.00001 2.06285 A16 2.07469 0.00001 0.00000 0.00013 0.00013 2.07481 A17 2.07706 0.00000 0.00000 0.00006 0.00006 2.07712 A18 1.98643 0.00000 0.00000 0.00009 0.00009 1.98652 D1 -2.87084 -0.00001 0.00000 -0.00033 -0.00033 -2.87116 D2 0.62535 -0.00002 0.00000 -0.00065 -0.00065 0.62470 D3 -0.31568 0.00000 0.00000 0.00021 0.00021 -0.31547 D4 -3.10268 0.00000 0.00000 -0.00011 -0.00011 -3.10279 D5 -0.62509 0.00000 0.00000 0.00045 0.00045 -0.62464 D6 3.10258 0.00000 0.00000 0.00014 0.00014 3.10272 D7 2.87107 -0.00001 0.00000 0.00014 0.00014 2.87121 D8 0.31555 -0.00001 0.00000 -0.00017 -0.00017 0.31538 D9 2.87107 -0.00001 0.00000 0.00014 0.00014 2.87121 D10 -0.62509 0.00000 0.00000 0.00045 0.00045 -0.62464 D11 0.31555 -0.00001 0.00000 -0.00017 -0.00017 0.31538 D12 3.10258 0.00000 0.00000 0.00014 0.00014 3.10272 D13 0.62535 -0.00002 0.00000 -0.00064 -0.00064 0.62470 D14 -3.10269 0.00000 0.00000 -0.00010 -0.00010 -3.10279 D15 -2.87084 -0.00001 0.00000 -0.00033 -0.00033 -2.87116 D16 -0.31569 0.00000 0.00000 0.00022 0.00022 -0.31547 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001106 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-5.304488D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0203 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3922 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4571 -DE/DX = 0.0 ! ! R8 R(2,14) 2.3922 -DE/DX = 0.0 ! ! R9 R(3,14) 2.4571 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R12 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R13 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,8) 1.076 -DE/DX = 0.0 ! ! R16 R(6,9) 2.0206 -DE/DX = 0.0 ! ! R17 R(6,10) 2.3927 -DE/DX = 0.0 ! ! R18 R(6,11) 2.4572 -DE/DX = 0.0 ! ! R19 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R20 R(7,9) 2.3927 -DE/DX = 0.0 ! ! R21 R(8,9) 2.4572 -DE/DX = 0.0 ! ! R22 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R23 R(9,11) 1.076 -DE/DX = 0.0 ! ! R24 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R25 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R26 R(12,14) 1.3892 -DE/DX = 0.0001 ! ! R27 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R28 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.814 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8709 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0066 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1937 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5011 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1872 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8741 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0064 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.821 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.821 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8741 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0065 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1872 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.5011 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1937 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8709 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0065 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8139 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4868 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8298 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0873 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7707 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -35.8152 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 177.7646 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 164.5001 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 18.0799 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 164.5002 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -35.815 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 18.0798 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 177.7646 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 35.8297 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -177.771 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -164.4868 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -18.0875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018555 0.088087 -0.000928 2 1 0 -0.004623 0.036055 1.071980 3 1 0 0.958576 0.054902 -0.450222 4 6 0 -1.093834 -0.464403 -0.685372 5 1 0 -0.988930 -0.637692 -1.741978 6 6 0 -2.376387 -0.397867 -0.155419 7 1 0 -2.502975 -0.478610 0.908279 8 1 0 -3.196877 -0.801476 -0.722585 9 6 0 -2.775373 1.578927 -0.282238 10 1 0 -2.788866 1.630808 -1.355142 11 1 0 -3.752646 1.612119 0.166776 12 6 0 -1.700173 2.131256 0.402671 13 1 0 -1.805539 2.304449 1.459248 14 6 0 -0.417543 2.064596 -0.126808 15 1 0 -0.290616 2.145653 -1.190458 16 1 0 0.402784 2.468135 0.440618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.075988 1.801445 0.000000 4 C 1.389221 2.127234 2.130108 0.000000 5 H 2.121235 3.056330 2.437436 1.075849 0.000000 6 C 2.412342 2.705562 3.378444 1.389323 2.121255 7 H 2.705577 2.556060 3.756660 2.127346 3.056387 8 H 3.378438 3.756649 4.251512 2.130209 2.437420 9 C 3.146710 3.448393 4.036488 2.676804 3.199315 10 H 3.447971 4.023204 4.164814 2.776982 2.921559 11 H 4.036612 4.165459 5.000122 3.479566 4.042662 12 C 2.676803 2.777181 3.479600 2.879050 3.573858 13 H 3.199638 2.922138 4.043126 3.573857 4.423899 14 C 2.020303 2.392190 2.457064 2.676788 3.199627 15 H 2.392191 3.106577 2.545519 2.777168 2.922127 16 H 2.457054 2.545508 2.631766 3.479583 4.043112 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.076002 1.801516 0.000000 9 C 2.020640 2.392695 2.457211 0.000000 10 H 2.392696 3.107162 2.546096 1.074243 0.000000 11 H 2.457222 2.546105 2.631593 1.076001 1.801515 12 C 2.676788 2.776964 3.479546 1.389324 2.127347 13 H 3.199301 2.921541 4.042645 2.121257 3.056388 14 C 3.146683 3.447946 4.036585 2.412342 2.705577 15 H 3.448368 4.023182 4.165432 2.705561 2.556059 16 H 4.036462 4.164787 5.000096 3.378445 3.756661 11 12 13 14 15 11 H 0.000000 12 C 2.130210 0.000000 13 H 2.437422 1.075849 0.000000 14 C 3.378438 1.389221 2.121235 0.000000 15 H 3.756647 2.127234 3.056330 1.074259 0.000000 16 H 4.251512 2.130108 2.437436 1.075989 1.801446 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 0.977201 1.206063 0.256502 2 1 0 0.823325 1.278143 1.317237 3 1 0 1.301030 2.125526 -0.198990 4 6 0 1.412485 -0.000207 -0.277704 5 1 0 1.804176 -0.000496 -1.279716 6 6 0 0.976929 -1.206279 0.256993 7 1 0 0.822796 -1.277917 1.317704 8 1 0 1.300499 -2.125985 -0.198225 9 6 0 -0.977248 -1.206039 -0.256991 10 1 0 -0.823135 -1.277720 -1.317702 11 1 0 -1.301059 -2.125659 0.198228 12 6 0 -1.412484 0.000150 0.277705 13 1 0 -1.804174 -0.000033 1.279718 14 6 0 -0.976883 1.206303 -0.256505 15 1 0 -0.822989 1.278339 -1.317241 16 1 0 -1.300471 2.125853 0.198985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906680 4.0336312 2.4716395 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50792 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34108 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88000 0.88843 0.89367 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06962 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12129 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29574 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40629 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48850 1.61263 1.62736 1.67685 Alpha virt. eigenvalues -- 1.77716 1.95839 2.00062 2.28240 2.30806 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373191 0.397083 0.387646 0.438399 -0.042381 -0.112857 2 H 0.397083 0.474420 -0.024080 -0.049736 0.002275 0.000552 3 H 0.387646 -0.024080 0.471772 -0.044483 -0.002380 0.003386 4 C 0.438399 -0.049736 -0.044483 5.303747 0.407690 0.438499 5 H -0.042381 0.002275 -0.002380 0.407690 0.468739 -0.042378 6 C -0.112857 0.000552 0.003386 0.438499 -0.042378 5.373030 7 H 0.000555 0.001855 -0.000042 -0.049728 0.002274 0.397074 8 H 0.003386 -0.000042 -0.000062 -0.044480 -0.002378 0.387633 9 C -0.018451 0.000460 0.000187 -0.055793 0.000216 0.093322 10 H 0.000460 -0.000005 -0.000011 -0.006384 0.000398 -0.020976 11 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010547 12 C -0.055815 -0.006384 0.001084 -0.052663 0.000010 -0.055796 13 H 0.000218 0.000397 -0.000016 0.000010 0.000004 0.000216 14 C 0.093354 -0.021011 -0.010556 -0.055817 0.000218 -0.018452 15 H -0.021010 0.000959 -0.000564 -0.006384 0.000397 0.000460 16 H -0.010556 -0.000564 -0.000292 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000555 0.003386 -0.018451 0.000460 0.000187 -0.055815 2 H 0.001855 -0.000042 0.000460 -0.000005 -0.000011 -0.006384 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001084 4 C -0.049728 -0.044480 -0.055793 -0.006384 0.001083 -0.052663 5 H 0.002274 -0.002378 0.000216 0.000398 -0.000016 0.000010 6 C 0.397074 0.387633 0.093322 -0.020976 -0.010547 -0.055796 7 H 0.474392 -0.024076 -0.020976 0.000957 -0.000561 -0.006384 8 H -0.024076 0.471760 -0.010547 -0.000561 -0.000292 0.001083 9 C -0.020976 -0.010547 5.373027 0.397074 0.387633 0.438498 10 H 0.000957 -0.000561 0.397074 0.474391 -0.024076 -0.049728 11 H -0.000561 -0.000292 0.387633 -0.024076 0.471759 -0.044480 12 C -0.006384 0.001083 0.438498 -0.049728 -0.044480 5.303748 13 H 0.000398 -0.000016 -0.042378 0.002274 -0.002378 0.407690 14 C 0.000460 0.000187 -0.112857 0.000555 0.003386 0.438400 15 H -0.000005 -0.000011 0.000552 0.001855 -0.000042 -0.049736 16 H -0.000011 0.000000 0.003386 -0.000042 -0.000062 -0.044483 13 14 15 16 1 C 0.000218 0.093354 -0.021010 -0.010556 2 H 0.000397 -0.021011 0.000959 -0.000564 3 H -0.000016 -0.010556 -0.000564 -0.000292 4 C 0.000010 -0.055817 -0.006384 0.001084 5 H 0.000004 0.000218 0.000397 -0.000016 6 C 0.000216 -0.018452 0.000460 0.000187 7 H 0.000398 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042378 -0.112857 0.000552 0.003386 10 H 0.002274 0.000555 0.001855 -0.000042 11 H -0.002378 0.003386 -0.000042 -0.000062 12 C 0.407690 0.438400 -0.049736 -0.044483 13 H 0.468738 -0.042381 0.002275 -0.002380 14 C -0.042381 5.373193 0.397083 0.387646 15 H 0.002275 0.397083 0.474420 -0.024080 16 H -0.002380 0.387646 -0.024080 0.471773 Mulliken atomic charges: 1 1 C -0.433409 2 H 0.223830 3 H 0.218411 4 C -0.225042 5 H 0.207328 6 C -0.433354 7 H 0.223818 8 H 0.218418 9 C -0.433353 10 H 0.223818 11 H 0.218418 12 C -0.225042 13 H 0.207328 14 C -0.433409 15 H 0.223830 16 H 0.218410 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008832 2 H 0.000000 3 H 0.000000 4 C -0.017714 5 H 0.000000 6 C 0.008882 7 H 0.000000 8 H 0.000000 9 C 0.008883 10 H 0.000000 11 H 0.000000 12 C -0.017713 13 H 0.000000 14 C 0.008831 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6422 ZZ= -36.8760 XY= 0.0012 XZ= -2.0239 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3222 ZZ= 2.0884 XY= 0.0012 XZ= -2.0239 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0024 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0012 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6562 YYYY= -308.2210 ZZZZ= -86.4990 XXXY= 0.0082 XXXZ= -13.2305 YYYX= 0.0027 YYYZ= 0.0016 ZZZX= -2.6508 ZZZY= 0.0004 XXYY= -111.4822 XXZZ= -73.4621 YYZZ= -68.8250 XXYZ= 0.0007 YYXZ= -4.0236 ZZXY= 0.0003 N-N= 2.317582533120D+02 E-N=-1.001857231786D+03 KE= 2.312265873751D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.0742589 B2=1.0759882 B3=1.38922099 B4=1.07584886 B5=1.38932325 B6=1.07424282 B7=1.07600223 B8=2.02063978 B9=1.07424251 B10=1.07600129 B11=1.38932394 B12=1.07584887 B13=1.38922076 B14=1.07425887 B15=1.07598921 A1=113.81395188 A2=118.87090501 A3=118.19373607 A4=120.50109413 A5=118.87406132 A6=119.00643017 A7=101.8407137 A8=96.45435184 A9=100.56353033 A10=101.8397513 A11=118.18720992 A12=120.50108011 A13=118.87087385 A14=119.00653778 D1=148.06058898 D2=-164.48684011 D3=35.82976533 D4=-35.8151725 D5=177.76456963 D6=68.47124834 D7=66.34969871 D8=-177.89293038 D9=-54.99905243 D10=-91.21387817 D11=68.47093118 D12=35.82967983 D13=-177.77096972 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|12-Nov-2010|0||# opt=(ts,modre dundant) freq hf/3-21g geom=connectivity||chair_ts_exercise_d||0,1|C,- 0.0185546976,0.0880871717,-0.0009276444|H,-0.0046225251,0.0360548142,1 .0719799542|H,0.9585756262,0.0549024057,-0.4502223282|C,-1.0938343703, -0.464402565,-0.6853716989|H,-0.9889297051,-0.6376918209,-1.7419778724 |C,-2.3763873489,-0.3978669953,-0.1554189005|H,-2.502975193,-0.4786101 837,0.9082792154|H,-3.1968770287,-0.8014757822,-0.722585036|C,-2.77537 25254,1.5789266146,-0.2822376223|H,-2.7888657745,1.6308081492,-1.35514 17257|H,-3.7526460813,1.6121189369,0.166776239|C,-1.7001734356,2.13125 57513,0.4026714663|H,-1.8055393325,2.3044487491,1.4592475413|C,-0.4175 42538,2.0645956522,-0.1268082198|H,-0.2906157662,2.1456528474,-1.19045 8276|H,0.4027844226,2.4681349198,0.4406180098||Version=IA32W-G03RevE.0 1|State=1-A|HF=-231.6193224|RMSD=7.620e-009|RMSF=3.302e-005|Thermal=0. |Dipole=-0.0001889,-0.0000369,-0.0000122|PG=C01 [X(C6H10)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Nov 12 14:39:22 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------------- chair_ts_exercise_d ------------------- Redundant internal coordinates taken from checkpoint file: chair_ts_exercise_d.chk Charge = 0 Multiplicity = 1 C,0,-0.0185546976,0.0880871717,-0.0009276444 H,0,-0.0046225251,0.0360548142,1.0719799542 H,0,0.9585756262,0.0549024057,-0.4502223282 C,0,-1.0938343703,-0.464402565,-0.6853716989 H,0,-0.9889297051,-0.6376918209,-1.7419778724 C,0,-2.3763873489,-0.3978669953,-0.1554189005 H,0,-2.502975193,-0.4786101837,0.9082792154 H,0,-3.1968770287,-0.8014757822,-0.722585036 C,0,-2.7753725254,1.5789266146,-0.2822376223 H,0,-2.7888657745,1.6308081492,-1.3551417257 H,0,-3.7526460813,1.6121189369,0.166776239 C,0,-1.7001734356,2.1312557513,0.4026714663 H,0,-1.8055393325,2.3044487491,1.4592475413 C,0,-0.417542538,2.0645956522,-0.1268082198 H,0,-0.2906157662,2.1456528474,-1.190458276 H,0,0.4027844226,2.4681349198,0.4406180098 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.0203 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3922 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.4571 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.3922 calculate D2E/DX2 analytically ! ! R9 R(3,14) 2.4571 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.6768 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.6768 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.0206 calculate D2E/DX2 analytically ! ! R17 R(6,10) 2.3927 calculate D2E/DX2 analytically ! ! R18 R(6,11) 2.4572 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.6768 calculate D2E/DX2 analytically ! ! R20 R(7,9) 2.3927 calculate D2E/DX2 analytically ! ! R21 R(8,9) 2.4572 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R26 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.814 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8709 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0066 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1937 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.5011 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1872 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.8741 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.0064 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.821 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.821 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.8741 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 119.0065 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.1872 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 120.5011 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1937 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.8709 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.0065 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8139 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.4868 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8298 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0873 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7707 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -35.8152 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 177.7646 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 164.5001 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 18.0799 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 164.5002 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -35.815 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 18.0798 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 177.7646 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 35.8297 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -177.771 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -164.4868 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -18.0875 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018555 0.088087 -0.000928 2 1 0 -0.004623 0.036055 1.071980 3 1 0 0.958576 0.054902 -0.450222 4 6 0 -1.093834 -0.464403 -0.685372 5 1 0 -0.988930 -0.637692 -1.741978 6 6 0 -2.376387 -0.397867 -0.155419 7 1 0 -2.502975 -0.478610 0.908279 8 1 0 -3.196877 -0.801476 -0.722585 9 6 0 -2.775373 1.578927 -0.282238 10 1 0 -2.788866 1.630808 -1.355142 11 1 0 -3.752646 1.612119 0.166776 12 6 0 -1.700173 2.131256 0.402671 13 1 0 -1.805539 2.304449 1.459248 14 6 0 -0.417543 2.064596 -0.126808 15 1 0 -0.290616 2.145653 -1.190458 16 1 0 0.402784 2.468135 0.440618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.075988 1.801445 0.000000 4 C 1.389221 2.127234 2.130108 0.000000 5 H 2.121235 3.056330 2.437436 1.075849 0.000000 6 C 2.412342 2.705562 3.378444 1.389323 2.121255 7 H 2.705577 2.556060 3.756660 2.127346 3.056387 8 H 3.378438 3.756649 4.251512 2.130209 2.437420 9 C 3.146710 3.448393 4.036488 2.676804 3.199315 10 H 3.447971 4.023204 4.164814 2.776982 2.921559 11 H 4.036612 4.165459 5.000122 3.479566 4.042662 12 C 2.676803 2.777181 3.479600 2.879050 3.573858 13 H 3.199638 2.922138 4.043126 3.573857 4.423899 14 C 2.020303 2.392190 2.457064 2.676788 3.199627 15 H 2.392191 3.106577 2.545519 2.777168 2.922127 16 H 2.457054 2.545508 2.631766 3.479583 4.043112 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.076002 1.801516 0.000000 9 C 2.020640 2.392695 2.457211 0.000000 10 H 2.392696 3.107162 2.546096 1.074243 0.000000 11 H 2.457222 2.546105 2.631593 1.076001 1.801515 12 C 2.676788 2.776964 3.479546 1.389324 2.127347 13 H 3.199301 2.921541 4.042645 2.121257 3.056388 14 C 3.146683 3.447946 4.036585 2.412342 2.705577 15 H 3.448368 4.023182 4.165432 2.705561 2.556059 16 H 4.036462 4.164787 5.000096 3.378445 3.756661 11 12 13 14 15 11 H 0.000000 12 C 2.130210 0.000000 13 H 2.437422 1.075849 0.000000 14 C 3.378438 1.389221 2.121235 0.000000 15 H 3.756647 2.127234 3.056330 1.074259 0.000000 16 H 4.251512 2.130108 2.437436 1.075989 1.801446 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 0.977201 1.206063 0.256502 2 1 0 0.823325 1.278143 1.317237 3 1 0 1.301030 2.125526 -0.198990 4 6 0 1.412485 -0.000207 -0.277704 5 1 0 1.804176 -0.000496 -1.279716 6 6 0 0.976929 -1.206279 0.256993 7 1 0 0.822796 -1.277917 1.317704 8 1 0 1.300499 -2.125985 -0.198225 9 6 0 -0.977248 -1.206039 -0.256991 10 1 0 -0.823135 -1.277720 -1.317702 11 1 0 -1.301059 -2.125659 0.198228 12 6 0 -1.412484 0.000150 0.277705 13 1 0 -1.804174 -0.000033 1.279718 14 6 0 -0.976883 1.206303 -0.256505 15 1 0 -0.822989 1.278339 -1.317241 16 1 0 -1.300471 2.125853 0.198985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906680 4.0336312 2.4716395 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 231.7582533120 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 checkpoint file: chair_ts_exercise_d.chk 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) = -231.619322430 A.U. after 1 cycles Convg = 0.9098D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 9.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50792 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34108 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88000 0.88843 0.89367 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06962 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12129 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29574 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40629 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48850 1.61263 1.62736 1.67685 Alpha virt. eigenvalues -- 1.77716 1.95839 2.00062 2.28240 2.30806 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373191 0.397083 0.387646 0.438399 -0.042381 -0.112857 2 H 0.397083 0.474420 -0.024080 -0.049736 0.002275 0.000552 3 H 0.387646 -0.024080 0.471772 -0.044483 -0.002380 0.003386 4 C 0.438399 -0.049736 -0.044483 5.303747 0.407690 0.438499 5 H -0.042381 0.002275 -0.002380 0.407690 0.468739 -0.042378 6 C -0.112857 0.000552 0.003386 0.438499 -0.042378 5.373030 7 H 0.000555 0.001855 -0.000042 -0.049728 0.002274 0.397074 8 H 0.003386 -0.000042 -0.000062 -0.044480 -0.002378 0.387633 9 C -0.018451 0.000460 0.000187 -0.055793 0.000216 0.093322 10 H 0.000460 -0.000005 -0.000011 -0.006384 0.000398 -0.020976 11 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010547 12 C -0.055815 -0.006384 0.001084 -0.052663 0.000010 -0.055796 13 H 0.000218 0.000397 -0.000016 0.000010 0.000004 0.000216 14 C 0.093354 -0.021011 -0.010556 -0.055817 0.000218 -0.018452 15 H -0.021010 0.000959 -0.000564 -0.006384 0.000397 0.000460 16 H -0.010556 -0.000564 -0.000292 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000555 0.003386 -0.018451 0.000460 0.000187 -0.055815 2 H 0.001855 -0.000042 0.000460 -0.000005 -0.000011 -0.006384 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001084 4 C -0.049728 -0.044480 -0.055793 -0.006384 0.001083 -0.052663 5 H 0.002274 -0.002378 0.000216 0.000398 -0.000016 0.000010 6 C 0.397074 0.387633 0.093322 -0.020976 -0.010547 -0.055796 7 H 0.474392 -0.024076 -0.020976 0.000957 -0.000561 -0.006384 8 H -0.024076 0.471760 -0.010547 -0.000561 -0.000292 0.001083 9 C -0.020976 -0.010547 5.373027 0.397074 0.387633 0.438498 10 H 0.000957 -0.000561 0.397074 0.474391 -0.024076 -0.049728 11 H -0.000561 -0.000292 0.387633 -0.024076 0.471759 -0.044480 12 C -0.006384 0.001083 0.438498 -0.049728 -0.044480 5.303748 13 H 0.000398 -0.000016 -0.042378 0.002274 -0.002378 0.407690 14 C 0.000460 0.000187 -0.112857 0.000555 0.003386 0.438400 15 H -0.000005 -0.000011 0.000552 0.001855 -0.000042 -0.049736 16 H -0.000011 0.000000 0.003386 -0.000042 -0.000062 -0.044483 13 14 15 16 1 C 0.000218 0.093354 -0.021010 -0.010556 2 H 0.000397 -0.021011 0.000959 -0.000564 3 H -0.000016 -0.010556 -0.000564 -0.000292 4 C 0.000010 -0.055817 -0.006384 0.001084 5 H 0.000004 0.000218 0.000397 -0.000016 6 C 0.000216 -0.018452 0.000460 0.000187 7 H 0.000398 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042378 -0.112857 0.000552 0.003386 10 H 0.002274 0.000555 0.001855 -0.000042 11 H -0.002378 0.003386 -0.000042 -0.000062 12 C 0.407690 0.438400 -0.049736 -0.044483 13 H 0.468738 -0.042381 0.002275 -0.002380 14 C -0.042381 5.373193 0.397083 0.387646 15 H 0.002275 0.397083 0.474420 -0.024080 16 H -0.002380 0.387646 -0.024080 0.471773 Mulliken atomic charges: 1 1 C -0.433409 2 H 0.223830 3 H 0.218411 4 C -0.225042 5 H 0.207328 6 C -0.433354 7 H 0.223818 8 H 0.218418 9 C -0.433353 10 H 0.223818 11 H 0.218418 12 C -0.225042 13 H 0.207328 14 C -0.433409 15 H 0.223830 16 H 0.218410 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008832 2 H 0.000000 3 H 0.000000 4 C -0.017714 5 H 0.000000 6 C 0.008882 7 H 0.000000 8 H 0.000000 9 C 0.008883 10 H 0.000000 11 H 0.000000 12 C -0.017713 13 H 0.000000 14 C 0.008831 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084244 2 H -0.009733 3 H 0.017999 4 C -0.212513 5 H 0.027451 6 C 0.084247 7 H -0.009728 8 H 0.018035 9 C 0.084254 10 H -0.009728 11 H 0.018034 12 C -0.212512 13 H 0.027451 14 C 0.084234 15 H -0.009733 16 H 0.018000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092510 2 H 0.000000 3 H 0.000000 4 C -0.185062 5 H 0.000000 6 C 0.092553 7 H 0.000000 8 H 0.000000 9 C 0.092560 10 H 0.000000 11 H 0.000000 12 C -0.185061 13 H 0.000000 14 C 0.092501 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6422 ZZ= -36.8760 XY= 0.0012 XZ= -2.0239 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3222 ZZ= 2.0884 XY= 0.0012 XZ= -2.0239 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0024 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0012 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6562 YYYY= -308.2210 ZZZZ= -86.4990 XXXY= 0.0082 XXXZ= -13.2305 YYYX= 0.0027 YYYZ= 0.0016 ZZZX= -2.6508 ZZZY= 0.0004 XXYY= -111.4822 XXZZ= -73.4621 YYZZ= -68.8250 XXYZ= 0.0007 YYXZ= -4.0236 ZZXY= 0.0003 N-N= 2.317582533120D+02 E-N=-1.001857231676D+03 KE= 2.312265873376D+02 Exact polarizability: 64.161 0.001 70.940 -5.801 0.001 49.767 Approx polarizability: 63.868 0.001 69.190 -7.397 0.001 45.880 Full mass-weighted force constant matrix: Low frequencies --- -817.8647 -1.3281 -0.0004 -0.0003 -0.0002 3.2416 Low frequencies --- 3.3745 209.5709 395.9707 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0484045 2.5581266 0.4526588 Diagonal vibrational hyperpolarizability: -0.0001564 0.0000634 0.0000342 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8647 209.5709 395.9707 Red. masses -- 9.8877 2.2190 6.7662 Frc consts -- 3.8968 0.0574 0.6251 IR Inten -- 5.8593 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9185 Depolar (P) -- 0.4284 0.4938 0.3842 Depolar (U) -- 0.5999 0.6612 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2025 422.0300 497.0847 Red. masses -- 4.3762 1.9980 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3596 0.0000 Raman Activ -- 17.2179 0.0001 3.8813 Depolar (P) -- 0.7500 0.7500 0.5422 Depolar (U) -- 0.8571 0.8571 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0608 574.7579 876.1788 Red. masses -- 1.5775 2.6368 1.6031 Frc consts -- 0.2592 0.5132 0.7251 IR Inten -- 1.2928 0.0000 171.8355 Raman Activ -- 0.0000 36.2144 0.0000 Depolar (P) -- 0.7500 0.7495 0.7462 Depolar (U) -- 0.8571 0.8568 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.11 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.6500 905.2522 909.6298 Red. masses -- 1.3913 1.1816 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0000 30.2138 0.0000 Raman Activ -- 9.7496 0.0000 0.7401 Depolar (P) -- 0.7222 0.1890 0.7500 Depolar (U) -- 0.8387 0.3179 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 2 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 3 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 4 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 8 1 -0.31 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 9 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 10 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 11 1 0.31 0.02 0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 15 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 16 1 0.31 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.1395 1087.1642 1097.1162 Red. masses -- 1.2973 1.9469 1.2732 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4851 0.0000 38.4088 Raman Activ -- 0.0000 36.4284 0.0000 Depolar (P) -- 0.1154 0.1282 0.7498 Depolar (U) -- 0.2069 0.2272 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.24 -0.08 -0.05 3 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 8 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 11 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.24 0.08 -0.05 16 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4333 1135.3457 1137.3033 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7605 1.2933 0.7820 IR Inten -- 0.0001 4.2983 2.7749 Raman Activ -- 3.5589 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1543 Depolar (U) -- 0.8571 0.8571 0.2673 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 2 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 3 1 -0.26 0.16 0.10 -0.31 0.27 0.10 -0.24 0.12 0.06 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 8 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9473 1221.9674 1247.3631 Red. masses -- 1.2573 1.1710 1.2331 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9884 12.6178 7.7147 Depolar (P) -- 0.6648 0.0864 0.7500 Depolar (U) -- 0.7987 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.1464 1367.8522 1391.5527 Red. masses -- 1.3423 1.4595 1.8719 Frc consts -- 1.2698 1.6089 2.1357 IR Inten -- 6.1871 2.9448 0.0000 Raman Activ -- 0.0002 0.0003 23.8848 Depolar (P) -- 0.7500 0.1753 0.2108 Depolar (U) -- 0.8571 0.2983 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8746 1414.4152 1575.2186 Red. masses -- 1.3661 1.9608 1.4007 Frc consts -- 1.6044 2.3112 2.0478 IR Inten -- 0.0015 1.1712 4.9108 Raman Activ -- 26.0792 0.0337 0.0000 Depolar (P) -- 0.7500 0.7500 0.6006 Depolar (U) -- 0.8571 0.8571 0.7504 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 2 1 0.07 -0.18 -0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 3 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 -0.01 -0.03 0.03 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.02 -0.07 0.02 -0.01 -0.02 7 1 -0.08 -0.21 0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 8 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 -0.03 0.05 0.05 0.04 -0.02 -0.07 -0.02 -0.01 0.02 10 1 -0.08 0.21 0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 11 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 -0.01 -0.03 -0.03 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.18 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 16 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9642 1677.7156 1679.4562 Red. masses -- 1.2441 1.4320 1.2231 Frc consts -- 1.8906 2.3749 2.0326 IR Inten -- 0.0000 0.1983 11.5238 Raman Activ -- 18.3144 0.0065 0.0000 Depolar (P) -- 0.7500 0.7454 0.7500 Depolar (U) -- 0.8571 0.8542 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.02 0.01 -0.06 -0.03 2 1 0.08 0.26 -0.02 -0.11 -0.33 0.03 0.07 0.33 -0.05 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.28 -0.07 0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 7 1 -0.08 0.26 0.02 0.11 -0.35 -0.03 0.07 -0.33 -0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.30 -0.07 -0.15 0.32 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.35 0.03 0.07 0.33 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.30 -0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 0.11 -0.33 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7084 1731.9764 3299.1590 Red. masses -- 1.2186 2.5164 1.0604 Frc consts -- 2.0281 4.4474 6.8003 IR Inten -- 0.0001 0.0000 19.0272 Raman Activ -- 18.7490 3.3258 0.0234 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 0.00 0.03 0.01 2 1 -0.08 -0.33 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.25 3 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.31 0.16 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 6 6 -0.01 -0.05 0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.05 0.01 -0.26 8 1 0.06 0.15 -0.32 0.03 0.02 -0.22 -0.11 0.33 0.17 9 6 0.01 -0.05 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 10 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.26 11 1 -0.06 0.15 0.32 0.03 -0.02 -0.22 -0.11 -0.33 0.17 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.26 14 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 -0.03 0.01 15 1 0.08 -0.33 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.25 16 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.31 0.16 34 35 36 A A A Frequencies -- 3299.6280 3303.9658 3305.9895 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7923 6.8390 6.8071 IR Inten -- 0.0097 0.0011 42.1468 Raman Activ -- 48.6320 149.4177 0.0046 Depolar (P) -- 0.7500 0.2672 0.1505 Depolar (U) -- 0.8571 0.4217 0.2617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 0.05 -0.01 -0.33 -0.04 0.01 0.23 -0.06 0.02 0.34 3 1 -0.11 -0.33 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.05 0.01 -0.33 8 1 0.11 -0.31 -0.16 0.10 -0.30 -0.15 -0.11 0.31 0.16 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.05 0.01 0.31 0.04 -0.01 -0.23 -0.05 0.02 0.33 11 1 0.11 0.31 -0.16 -0.10 -0.30 0.15 0.11 0.31 -0.16 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.05 0.01 -0.33 0.04 0.01 -0.23 0.06 0.02 -0.34 16 1 -0.11 0.33 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8745 3319.4456 3372.4215 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0352 7.4690 IR Inten -- 26.5441 0.0001 6.2580 Raman Activ -- 0.0002 319.6786 0.0085 Depolar (P) -- 0.7419 0.1419 0.4721 Depolar (U) -- 0.8519 0.2485 0.6414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 2 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.36 8 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.36 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.0589 3378.4077 3382.9345 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4936 7.4885 7.4992 IR Inten -- 0.0002 0.0034 43.3043 Raman Activ -- 124.8916 93.2616 0.0059 Depolar (P) -- 0.6430 0.7500 0.7500 Depolar (U) -- 0.7827 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 2 1 0.06 -0.03 -0.34 -0.06 0.03 0.38 -0.06 0.03 0.36 3 1 0.09 0.28 -0.14 -0.10 -0.28 0.14 -0.09 -0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.35 0.06 0.03 -0.37 -0.06 -0.03 0.37 8 1 0.10 -0.29 -0.14 0.09 -0.27 -0.13 -0.09 0.27 0.13 9 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 -0.06 0.03 0.37 11 1 -0.09 -0.28 0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 16 1 -0.09 0.28 0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.13259 447.42346 730.17980 X 0.99990 0.00008 -0.01381 Y -0.00008 1.00000 0.00000 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59067 4.03363 2.47164 1 imaginary frequencies ignored. Zero-point vibrational energy 400706.7 (Joules/Mol) 95.77121 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 569.71 603.14 607.21 715.19 (Kelvin) 759.76 826.95 1260.62 1261.30 1302.45 1308.75 1466.31 1564.18 1578.50 1593.35 1633.51 1636.32 1676.10 1758.14 1794.68 1823.14 1968.03 2002.13 2031.37 2035.03 2266.39 2310.62 2413.86 2416.36 2418.16 2491.92 4746.75 4747.42 4753.66 4756.58 4772.24 4775.94 4852.16 4860.27 4860.77 4867.28 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814829D-57 -57.088934 -131.452128 Total V=0 0.129350D+14 13.111767 30.190960 Vib (Bot) 0.217310D-69 -69.662921 -160.404804 Vib (Bot) 1 0.947891D+00 -0.023242 -0.053516 Vib (Bot) 2 0.451449D+00 -0.345392 -0.795293 Vib (Bot) 3 0.419120D+00 -0.377661 -0.869597 Vib (Bot) 4 0.415413D+00 -0.381520 -0.878483 Vib (Bot) 5 0.331489D+00 -0.479531 -1.104162 Vib (Bot) 6 0.303408D+00 -0.517974 -1.192678 Vib (Bot) 7 0.266515D+00 -0.574279 -1.322326 Vib (V=0) 0.344969D+01 0.537780 1.238283 Vib (V=0) 1 0.157168D+01 0.196364 0.452145 Vib (V=0) 2 0.117365D+01 0.069539 0.160120 Vib (V=0) 3 0.115243D+01 0.061614 0.141871 Vib (V=0) 4 0.115005D+01 0.060718 0.139807 Vib (V=0) 5 0.109990D+01 0.041355 0.095223 Vib (V=0) 6 0.108486D+01 0.035372 0.081447 Vib (V=0) 7 0.106660D+01 0.028000 0.064471 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128289D+06 5.108190 11.762043 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046309 0.000009963 0.000057944 2 1 -0.000003137 0.000008678 -0.000007959 3 1 0.000003496 0.000004011 -0.000004856 4 6 -0.000111258 -0.000007544 -0.000013445 5 1 0.000003108 -0.000000102 -0.000001264 6 6 0.000053049 -0.000004146 -0.000062984 7 1 -0.000005486 0.000024412 -0.000002356 8 1 0.000006459 -0.000002401 0.000006955 9 6 0.000042139 0.000022750 0.000069326 10 1 0.000004490 -0.000024709 0.000002026 11 1 0.000005336 0.000004223 -0.000005635 12 6 -0.000105830 -0.000036913 -0.000001272 13 1 0.000002483 0.000001226 0.000001601 14 6 0.000055712 0.000012113 -0.000050627 15 1 -0.000000367 -0.000009418 0.000007729 16 1 0.000003496 -0.000002143 0.000004817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111258 RMS 0.000033023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063470 RMS 0.000018677 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04841 0.00939 0.02126 0.02215 0.02483 Eigenvalues --- 0.02547 0.02790 0.03090 0.03478 0.03558 Eigenvalues --- 0.03603 0.04163 0.04282 0.05319 0.05571 Eigenvalues --- 0.05787 0.09010 0.11843 0.12654 0.12953 Eigenvalues --- 0.13117 0.13340 0.13378 0.14249 0.16031 Eigenvalues --- 0.16295 0.19634 0.22273 0.33088 0.35779 Eigenvalues --- 0.35831 0.36333 0.36994 0.37554 0.38946 Eigenvalues --- 0.39165 0.40120 0.40346 0.40415 0.48477 Eigenvalues --- 0.52611 0.539031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01310 0.01583 0.14433 -0.11901 -0.37941 R6 R7 R8 R9 R10 1 -0.09076 -0.19105 -0.09076 -0.19105 0.00000 R11 R12 R13 R14 R15 1 -0.14439 0.11891 -0.11900 -0.01311 -0.01582 R16 R17 R18 R19 R20 1 0.37944 0.09095 0.19101 0.11891 0.09095 R21 R22 R23 R24 R25 1 0.19100 -0.01311 -0.01582 -0.14439 0.00000 R26 R27 R28 A1 A2 1 0.14434 0.01310 0.01583 -0.02277 -0.06741 A3 A4 A5 A6 A7 1 -0.06735 -0.01906 0.00000 0.01906 0.06739 A8 A9 A10 A11 A12 1 0.06731 0.02275 0.02275 0.06739 0.06731 A13 A14 A15 A16 A17 1 0.01906 0.00001 -0.01906 -0.06741 -0.06736 A18 D1 D2 D3 D4 1 -0.02277 0.14139 0.13761 -0.15455 -0.15834 D5 D6 D7 D8 D9 1 0.13760 -0.15839 0.14138 -0.15461 0.14138 D10 D11 D12 D13 D14 1 0.13760 -0.15461 -0.15838 0.13760 -0.15835 D15 D16 1 0.14140 -0.15455 Angle between quadratic step and forces= 64.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029769 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R2 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R3 2.62525 0.00006 0.00000 0.00009 0.00009 2.62534 R4 5.05842 0.00000 0.00000 -0.00008 -0.00008 5.05834 R5 3.81782 -0.00001 0.00000 0.00024 0.00024 3.81806 R6 4.52059 0.00001 0.00000 0.00011 0.00011 4.52070 R7 4.64316 -0.00001 0.00000 0.00015 0.00015 4.64331 R8 4.52058 0.00001 0.00000 0.00012 0.00012 4.52070 R9 4.64318 -0.00001 0.00000 0.00013 0.00013 4.64331 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62544 -0.00006 0.00000 -0.00010 -0.00010 2.62534 R12 5.05843 0.00000 0.00000 -0.00008 -0.00008 5.05834 R13 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R14 2.03002 0.00002 0.00000 0.00000 0.00000 2.03002 R15 2.03335 -0.00002 0.00000 -0.00002 -0.00002 2.03333 R16 3.81846 0.00001 0.00000 -0.00039 -0.00039 3.81806 R17 4.52154 -0.00004 0.00000 -0.00084 -0.00084 4.52070 R18 4.64348 0.00001 0.00000 -0.00017 -0.00017 4.64331 R19 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R20 4.52154 -0.00004 0.00000 -0.00084 -0.00084 4.52070 R21 4.64346 0.00001 0.00000 -0.00015 -0.00015 4.64331 R22 2.03002 0.00002 0.00000 0.00000 0.00000 2.03002 R23 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R24 2.62544 -0.00006 0.00000 -0.00010 -0.00010 2.62534 R25 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R26 2.62525 0.00006 0.00000 0.00009 0.00009 2.62534 R27 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R28 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 1.98643 0.00000 0.00000 0.00008 0.00008 1.98651 A2 2.07469 0.00001 0.00000 0.00006 0.00006 2.07474 A3 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A4 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A5 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A6 2.06275 0.00001 0.00000 0.00007 0.00007 2.06283 A7 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A8 2.07705 0.00001 0.00000 0.00002 0.00002 2.07707 A9 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A10 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A11 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A12 2.07706 0.00001 0.00000 0.00002 0.00002 2.07707 A13 2.06276 0.00001 0.00000 0.00007 0.00007 2.06283 A14 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A15 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A16 2.07469 0.00001 0.00000 0.00006 0.00006 2.07474 A17 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A18 1.98643 0.00000 0.00000 0.00008 0.00008 1.98651 D1 -2.87084 -0.00001 0.00000 -0.00020 -0.00020 -2.87103 D2 0.62535 -0.00002 0.00000 -0.00032 -0.00032 0.62503 D3 -0.31568 0.00000 0.00000 0.00012 0.00012 -0.31556 D4 -3.10268 0.00000 0.00000 0.00000 0.00000 -3.10268 D5 -0.62509 0.00000 0.00000 0.00006 0.00006 -0.62503 D6 3.10258 0.00000 0.00000 0.00011 0.00011 3.10268 D7 2.87107 -0.00001 0.00000 -0.00003 -0.00003 2.87103 D8 0.31555 -0.00001 0.00000 0.00001 0.00001 0.31556 D9 2.87107 -0.00001 0.00000 -0.00003 -0.00003 2.87103 D10 -0.62509 0.00000 0.00000 0.00006 0.00006 -0.62503 D11 0.31555 -0.00001 0.00000 0.00001 0.00001 0.31556 D12 3.10258 0.00000 0.00000 0.00011 0.00011 3.10268 D13 0.62535 -0.00002 0.00000 -0.00031 -0.00031 0.62503 D14 -3.10269 0.00000 0.00000 0.00001 0.00001 -3.10268 D15 -2.87084 -0.00001 0.00000 -0.00020 -0.00020 -2.87103 D16 -0.31569 0.00000 0.00000 0.00012 0.00012 -0.31556 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-4.718120D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0203 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3922 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4571 -DE/DX = 0.0 ! ! R8 R(2,14) 2.3922 -DE/DX = 0.0 ! ! R9 R(3,14) 2.4571 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R12 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R13 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,8) 1.076 -DE/DX = 0.0 ! ! R16 R(6,9) 2.0206 -DE/DX = 0.0 ! ! R17 R(6,10) 2.3927 -DE/DX = 0.0 ! ! R18 R(6,11) 2.4572 -DE/DX = 0.0 ! ! R19 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R20 R(7,9) 2.3927 -DE/DX = 0.0 ! ! R21 R(8,9) 2.4572 -DE/DX = 0.0 ! ! R22 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R23 R(9,11) 1.076 -DE/DX = 0.0 ! ! R24 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R25 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R26 R(12,14) 1.3892 -DE/DX = 0.0001 ! ! R27 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R28 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.814 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8709 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0066 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1937 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5011 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1872 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8741 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0064 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.821 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.821 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8741 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0065 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1872 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.5011 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1937 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8709 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0065 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8139 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4868 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8298 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0873 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7707 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -35.8152 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 177.7646 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 164.5001 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 18.0799 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 164.5002 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -35.815 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 18.0798 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 177.7646 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 35.8297 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -177.771 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -164.4868 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -18.0875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|12-Nov-2010|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||chair_ts_exercise_d||0 ,1|C,-0.0185546976,0.0880871717,-0.0009276444|H,-0.0046225251,0.036054 8142,1.0719799542|H,0.9585756262,0.0549024057,-0.4502223282|C,-1.09383 43703,-0.464402565,-0.6853716989|H,-0.9889297051,-0.6376918209,-1.7419 778724|C,-2.3763873489,-0.3978669953,-0.1554189005|H,-2.502975193,-0.4 786101837,0.9082792154|H,-3.1968770287,-0.8014757822,-0.722585036|C,-2 .7753725254,1.5789266146,-0.2822376223|H,-2.7888657745,1.6308081492,-1 .3551417257|H,-3.7526460813,1.6121189369,0.166776239|C,-1.7001734356,2 .1312557513,0.4026714663|H,-1.8055393325,2.3044487491,1.4592475413|C,- 0.417542538,2.0645956522,-0.1268082198|H,-0.2906157662,2.1456528474,-1 .190458276|H,0.4027844226,2.4681349198,0.4406180098||Version=IA32W-G03 RevE.01|State=1-A|HF=-231.6193224|RMSD=9.098e-010|RMSF=3.302e-005|Zero Point=0.1526211|Thermal=0.1579806|Dipole=-0.0001889,-0.0000369,-0.0000 122|DipoleDeriv=0.0676397,-0.1079922,-0.1225434,-0.1614689,0.0964126,0 .0322128,0.0890046,-0.0722839,0.0886794,0.0183596,0.0149885,0.0320956, 0.0121374,0.042155,0.0032931,-0.0377011,0.0431938,-0.0897135,-0.099392 7,0.0196127,0.0321775,0.0765618,0.1200356,0.0256238,0.0513307,-0.00167 39,0.0333531,-0.0058909,0.1355782,0.0302697,0.1586761,-0.6953537,-0.15 93142,-0.0424553,0.1941164,0.0637059,0.0355737,-0.0218629,0.005974,-0. 0293874,0.1677874,0.0194288,0.0296055,-0.0951893,-0.1210091,-0.0299399 ,0.065176,0.0863589,0.0994882,0.1900896,0.0937033,-0.0657275,-0.091364 6,0.0925897,0.0317263,-0.0256451,-0.0161056,-0.015938,0.0273703,-0.008 6862,0.032381,0.0547189,-0.0882811,-0.0180605,-0.0797684,-0.0482535,-0 .1401802,0.0514993,-0.0062746,-0.0565719,-0.0315389,0.020665,0.0676097 ,-0.1080266,-0.1224716,-0.1613752,0.0965236,0.032211,0.0892448,-0.0721 375,0.0886292,0.0183882,0.0149944,0.032133,0.0120764,0.042082,0.003275 5,-0.0376323,0.0431441,-0.0896536,-0.099375,0.0196268,0.0321111,0.0765 837,0.1200917,0.0256314,0.0512636,-0.0016853,0.0333849,-0.0058291,0.13 53606,0.0301691,0.1587397,-0.695388,-0.1593318,-0.0427356,0.1940422,0. 0636808,0.0355454,-0.0218105,0.0060554,-0.0293513,0.1678068,0.0194485, 0.0296578,-0.095174,-0.1209998,-0.0299971,0.0651885,0.0864117,0.099614 9,0.1900193,0.0937455,-0.0654571,-0.0914067,0.0926808,0.0317243,-0.025 6773,-0.0160722,-0.0160326,0.027405,-0.0086636,0.0324288,0.0547903,-0. 0883282,-0.0180816,-0.0797426,-0.0483096,-0.1401446,0.0514636,-0.00630 34,-0.0566359,-0.0315515,0.0206166|Polar=70.6851906,1.3872281,61.60582 93,-0.4725266,8.1506175,52.5773719|PolarDeriv=-0.1755893,-2.8282602,2. 0486567,3.0403679,0.6085579,1.4118668,-4.4086126,-0.8541216,2.3248024, -1.7225749,7.2288503,2.0009442,3.1016523,-1.6375509,1.5067116,-0.11998 78,0.560463,-2.3179039,1.6682223,-0.6142238,-0.1855846,1.4799536,-0.11 00095,0.2627321,0.2821058,0.6563366,-0.6354405,0.0033453,0.9770756,-1. 0444109,1.1866904,-0.5222304,0.6623012,2.131996,-1.3768114,6.3045264,9 .276268,-1.3993816,0.1390542,-1.7139746,0.2444186,0.6714063,-0.3116571 ,1.7285446,-0.5460532,0.3075581,-1.2611701,-0.0520598,-2.4350511,0.376 0071,-0.204812,2.4225894,-0.3109637,-0.5775924,-0.2410479,1.0472685,2. 9257455,-3.9117423,0.5370634,-0.4869268,0.7033295,2.9536013,-9.5750994 ,0.4439351,-5.2220537,-1.0071541,-1.6519402,0.6653798,-3.5262745,-0.10 58058,-2.1056238,2.926928,0.5897251,-0.6830131,-0.064668,-1.491807,0.1 625617,0.360306,-0.3993199,0.0102543,-0.7308724,-0.0160133,-1.4966054, -0.0328768,-0.4028583,0.33482,-1.1702793,1.0522987,-3.0200961,-8.28287 32,2.1750529,-0.3009998,-4.4227172,3.7778422,-2.4936474,-1.0153072,-2. 8843726,-3.0513627,-0.1543299,-0.5991034,6.5949556,1.6174392,1.8411737 ,1.5051478,2.3762126,0.8911481,0.7643284,-2.3451228,-1.5495376,-1.1167 487,-0.2845067,1.3814061,0.4050135,-0.2260674,0.1104391,-0.6994124,-1. 193268,0.3450604,1.0691881,-1.0982039,0.9782115,0.7089936,1.1765571,-1 .8712444,-2.0829172,5.7488726,-5.9589255,-3.2415357,-1.5342205,-1.9388 138,-0.5969715,-0.9307271,-1.6959539,-2.4465934,-2.5310393,-0.5669211, -1.878074,-0.4978081,-2.0757491,-1.3284437,-1.0245848,-2.4881038,-1.49 70992,-1.3304732,0.1735403,2.829663,-2.0554687,-3.0428205,-0.6060321,- 1.414253,4.4087461,0.8556291,-2.3439758,1.7221475,-7.2260315,-1.994820 7,-3.1064571,1.6396954,-1.5142389,0.1134227,-0.5560326,2.3172625,-1.66 64702,0.613637,0.1855229,-1.4792849,0.1097266,-0.2612547,-0.2820584,-0 .6553042,0.6365061,-0.0038107,-0.9775331,1.0431819,-1.1849815,0.521520 9,-0.6625718,-2.1300263,1.3766332,-6.3060167,-9.2779719,1.4000439,-0.1 390807,1.7119301,-0.2442234,-0.6704736,0.311766,-1.7290187,0.5473824,- 0.3075504,1.2609251,0.0515069,2.4337281,-0.3758087,0.2044906,-2.421368 7,0.3108683,0.5760116,0.2470637,-1.0508348,-2.9044563,3.913065,-0.5432 006,0.4872659,-0.7034782,-2.9508512,9.5809394,-0.4445614,5.220858,1.00 71236,1.6520077,-0.6669191,3.5271765,0.1123902,2.1064928,-2.9260367,-0 .5908245,0.6831815,0.0643453,1.4922869,-0.1637048,-0.3627668,0.3994537 ,-0.0110504,0.7304408,0.0161053,1.4963051,0.0323647,0.4033889,-0.33551 69,1.1699326,-1.054411,3.0195145,8.2824288,-2.1781191,0.3033256,4.4081 172,-3.7767915,2.4985085,1.0160431,2.884794,3.0462842,0.1672722,0.6011 021,-6.5961717,-1.6236833,-1.8368341,-1.503559,-2.3686634,-0.8947045,- 0.7701295,2.3443218,1.5510635,1.1175343,0.2852643,-1.3817082,-0.405602 6,0.2266088,-0.110649,0.7008682,1.1933944,-0.3460602,-1.0690598,1.0996 554,-0.979307,-0.7102201,-1.177064,1.8725359,2.0835816,-5.7468227,5.95 75504,3.2403438,1.5339965,1.9400908,0.5975418,0.9315477,1.6954676,2.44 61962,2.5293408,0.5673416,1.8785416,0.4988017,2.0763258,1.3286842,1.02 51065,2.4892713,1.4977916,1.3324899|HyperPolar=-0.029971,-0.0003154,-0 .0130871,-0.0085668,-0.0033724,-0.0006806,-0.0011652,0.0125435,0.00259 02,0.002546|PG=C01 [X(C6H10)]|NImag=1||0.75494720,0.07275733,0.0871694 2,0.00837719,0.03122671,0.72850171,-0.06808293,-0.00887853,0.00122449, 0.06393308,0.00164675,-0.02737192,0.02294432,0.00443718,0.04869690,-0. 00196166,0.00858047,-0.37154569,0.00211650,-0.01044972,0.39482325,-0.3 1366248,-0.00021516,0.11326873,0.00329376,-0.00023893,-0.00167149,0.33 466269,0.01500932,-0.03482092,-0.00633906,-0.00263850,0.00090282,0.000 48629,-0.00345154,0.04336072,0.11850910,-0.00812403,-0.12331957,0.0329 6090,-0.00241229,-0.01128773,-0.12549167,0.00749618,0.12170398,-0.2744 2415,0.00346912,-0.09034191,0.00658072,-0.01434304,0.00420404,-0.01908 342,-0.02730177,-0.01804573,0.70527578,-0.08832117,-0.07853812,-0.0577 7969,0.00260350,-0.00209537,0.00092545,0.00493802,0.00205019,0.0032450 2,0.08472619,0.26522945,-0.11642792,-0.05248614,-0.20539917,-0.0301864 9,-0.02425886,-0.01619508,0.01681489,0.00882796,0.01148205,-0.02997320 ,0.14099490,0.73706907,0.00468685,-0.00364937,-0.03306143,-0.00331628, -0.00453269,-0.00233629,0.00097657,0.00180971,0.00018676,-0.07266269,- 0.00016194,0.02776956,0.07504537,0.00014621,0.00270339,-0.01542177,-0. 00229940,0.00553565,-0.00072977,0.00073271,-0.00466081,0.00124649,-0.0 0078949,-0.05251629,-0.04578011,0.00256686,0.04174184,0.00440265,-0.00 121070,-0.01611234,-0.00210759,-0.00300848,0.00017256,-0.00067261,0.00 131518,0.00107724,0.02973723,-0.05533313,-0.35086383,-0.03224368,0.060 63726,0.37500402,-0.06626788,-0.07444214,-0.00862079,-0.00059329,0.009 58581,0.00002752,-0.00329750,0.00173709,-0.00423942,-0.30217774,0.0026 8779,0.11544565,-0.00129380,0.00019922,-0.00168432,0.70789090,0.007842 70,0.08088530,0.02471504,0.00230630,-0.01135586,0.00105994,-0.00285922 ,-0.00172663,-0.00099090,-0.08967032,-0.07779989,-0.01040190,0.0031522 5,0.00436383,-0.00193878,0.18923578,0.13715721,-0.01298876,0.01838357, 0.02307662,-0.00023281,-0.00168913,0.00127987,-0.00369508,-0.00544865, -0.00120111,0.09124468,-0.01399002,-0.17815095,0.03843217,-0.00060021, -0.01180313,-0.01768832,0.03424734,0.72534196,0.00197778,0.00331142,0. 00105825,-0.00034103,-0.00036067,-0.00103904,0.00013417,0.00047912,-0. 00045079,-0.00343798,-0.00218104,0.03889378,-0.00503061,-0.00208199,0. 00241889,-0.06765545,-0.00883612,0.02793000,0.06938672,-0.00356642,-0. 01396160,-0.00232241,-0.00069874,0.00180560,0.00076462,-0.00002089,0.0 0058198,-0.00026574,0.01686849,0.00377549,-0.00783567,0.00042334,0.006 67717,-0.00172822,-0.02098182,-0.03205445,0.02687126,0.00480451,0.0485 8755,-0.00044907,0.00099639,0.00132239,0.00051994,0.00110641,0.0005493 7,0.00014152,-0.00074450,0.00035211,-0.00218551,-0.00057109,-0.0120356 2,0.00178910,0.00015529,0.00074750,0.03623979,0.01637395,-0.36735625,- 0.03877819,-0.01884452,0.38949143,-0.00464569,0.00186459,0.00517112,0. 00028628,-0.00006565,0.00015586,-0.00118321,-0.00072879,-0.00083568,-0 .02288537,-0.01668909,-0.02371604,0.00108608,0.00157073,0.00013750,-0. 23640322,-0.08837536,-0.11806261,0.00513925,0.00247943,0.00348275,0.25 577704,-0.00212408,-0.00149349,-0.00386132,-0.00048635,0.00036823,-0.0 0080751,0.00005855,0.00053022,-0.00063987,0.01548604,0.00657275,0.0033 3063,0.00047225,-0.00476956,0.00139348,-0.10383219,-0.08075024,-0.0628 4717,0.00359176,0.00266810,0.00192805,0.09712241,0.08815344,0.00379623 ,0.00099239,-0.00008682,0.00049850,-0.00007551,0.00041474,0.00079030,- 0.00035634,0.00065949,0.01133893,0.00793530,0.01076657,-0.00065297,0.0 0112739,0.00107439,-0.12256254,-0.06462475,-0.15462178,-0.02713636,-0. 01464331,-0.01489085,0.13170069,0.06815431,0.15576079,-0.01095332,-0.0 3084789,-0.00631404,-0.00052891,0.00385685,-0.00064588,0.00007268,0.00 261970,-0.00043600,0.01770356,0.01266966,-0.00299588,0.00060963,-0.000 25752,0.00002903,-0.04396016,0.02464853,0.00462351,0.00020267,-0.00464 590,0.00025911,0.00235854,-0.01143737,0.00220428,0.75473572,-0.0308428 9,-0.10153981,-0.02688279,-0.00219328,0.01020692,-0.00138978,-0.001037 69,0.00664078,-0.00249455,0.12602732,0.00318513,-0.00166177,0.00040352 ,0.00070254,0.00041921,-0.09509245,0.10986427,0.02791860,0.00378359,-0 .02620644,0.00149126,0.00474121,-0.01739685,0.00412957,0.07260339,0.08 710518,-0.00630405,-0.02686530,-0.00776823,-0.00046710,0.00226298,-0.0 0012747,-0.00006640,0.00129892,-0.00052030,0.03081928,-0.00307697,-0.0 0039226,0.00022324,-0.00083746,-0.00029311,-0.01982492,0.03075095,-0.0 2803361,-0.00300849,0.01307957,-0.00077747,0.00156311,-0.00980672,0.00 146531,0.00826144,0.03129344,0.72855156,-0.00052755,-0.00219006,-0.000 46699,-0.00001135,0.00018514,0.00004613,-0.00005297,0.00010961,-0.0000 6890,0.00257482,0.00290047,-0.00194580,0.00004242,-0.00021387,0.000221 08,-0.00380895,0.00556716,-0.00266815,-0.00016132,0.00035516,-0.000226 16,0.00018476,-0.00106380,0.00031585,-0.06807757,-0.00887589,0.0013493 1,0.06392383,0.00385351,0.01019988,0.00226211,0.00018524,-0.00115685,0 .00006443,0.00010451,-0.00078886,0.00027300,-0.01282420,-0.00202441,0. 00193480,0.00034450,-0.00008250,-0.00045617,0.01238766,-0.02215901,0.0 1432342,0.00050277,-0.00207723,-0.00028497,-0.00069409,0.00163129,-0.0 0027377,0.00163602,-0.02738442,0.02288720,0.00443996,0.04866891,-0.000 64617,-0.00139165,-0.00012795,0.00004598,0.00006477,-0.00000718,0.0000 1570,0.00012515,-0.00003890,0.00147325,-0.00072236,0.00177499,-0.00022 080,0.00052820,0.00020006,-0.00089061,0.00142589,-0.00081333,0.0002595 0,-0.00019461,0.00042631,0.00046742,0.00033437,0.00037122,-0.00183949, 0.00853149,-0.37160475,0.00198100,-0.01039682,0.39487334,0.00007301,-0 .00103582,-0.00006633,-0.00005287,0.00010422,0.00001574,-0.00004039,0. 00012079,-0.00002653,0.00082999,0.00076642,-0.00101366,0.00008049,0.00 000994,0.00002479,-0.00296747,0.00097278,0.00192152,-0.00012575,-0.000 04510,-0.00062601,0.00036313,0.00016506,0.00028252,-0.31371392,-0.0002 0587,0.11320609,0.00328362,-0.00023933,-0.00166834,0.33471653,0.002621 10,0.00664588,0.00130255,0.00010995,-0.00079016,0.00012516,0.00012082, -0.00068261,0.00006357,-0.00615771,-0.00274696,0.00164434,-0.00024268, -0.00006843,-0.00014071,0.01875111,-0.01172590,-0.00767663,0.00024908, 0.00204869,0.00019958,-0.00037608,0.00110177,-0.00073796,0.01501616,-0 .03481441,-0.00633844,-0.00263122,0.00090462,0.00048285,-0.00346213,0. 04335219,-0.00043592,-0.00249527,-0.00052108,-0.00006908,0.00027324,-0 .00003883,-0.00002660,0.00006351,-0.00003377,0.00191871,0.00093345,-0. 00018209,-0.00011045,0.00001988,0.00018520,-0.00373529,0.00273010,0.00 112149,-0.00023775,-0.00034099,0.00026430,0.00010311,-0.00073935,-0.00 026399,0.11844061,-0.00812621,-0.12324986,0.03296212,-0.00241387,-0.01 127165,-0.12541598,0.00749780,0.12162411,0.01770142,0.12604851,0.03084 634,0.00257938,-0.01283456,0.00147284,0.00083155,-0.00615446,0.0019185 4,-0.10216570,-0.01663457,-0.00570150,-0.00083782,-0.00023493,-0.00014 516,0.06783867,-0.09756054,-0.02098346,-0.00170223,0.01254937,-0.00117 893,-0.00144223,0.00637723,-0.00212555,-0.27420357,0.00360122,-0.09029 559,0.00659167,-0.01432100,0.00421831,-0.01907910,-0.02729955,-0.01805 268,0.70541156,0.01267951,0.00318102,-0.00307798,0.00290060,-0.0020238 1,-0.00072420,0.00076689,-0.00274965,0.00093296,-0.01661687,-0.0230208 1,-0.00707203,-0.00027050,0.00033214,0.00026439,0.01591518,-0.04434504 ,-0.01421613,-0.00262336,0.00224692,-0.00157402,-0.00032505,-0.0002925 0,0.00005919,-0.08817026,-0.07848855,-0.05774467,0.00259641,-0.0020922 9,0.00092658,0.00493803,0.00205155,0.00324910,0.08449805,0.26512946,-0 .00298718,-0.00162743,-0.00038518,-0.00194466,0.00192906,0.00177557,-0 .00101353,0.00164224,-0.00017976,-0.00573334,-0.00707975,0.00321148,-0 .00002873,-0.00030232,0.00049098,0.01246450,-0.01384981,-0.00299729,0. 00050995,0.00416640,0.00178061,0.00011005,0.00273046,-0.00036421,-0.11 633595,-0.05240740,-0.20543577,-0.03017605,-0.02425269,-0.01619739,0.0 1680421,0.00881621,0.01148160,-0.03025016,0.14092005,0.73703251,0.0006 0919,0.00040514,0.00022401,0.00004228,0.00034421,-0.00022067,0.0000804 9,-0.00024235,-0.00011085,-0.00083850,-0.00027041,-0.00002900,-0.00009 134,0.00008767,-0.00002690,0.00067032,-0.00046431,0.00023734,0.0000759 8,-0.00021198,-0.00002817,-0.00004014,0.00027389,0.00007214,0.00469529 ,-0.00364767,-0.03305685,-0.00331625,-0.00453056,-0.00233714,0.0009764 7,0.00180854,0.00018685,-0.07269068,-0.00013588,0.02789089,0.07507507, -0.00025940,0.00069767,-0.00083685,-0.00021437,-0.00008220,0.00052813, 0.00001013,-0.00006776,0.00001970,-0.00023148,0.00033288,-0.00030213,0 .00008774,-0.00053209,0.00009835,0.00035414,0.00064724,-0.00079522,0.0 0020676,-0.00011190,0.00059510,-0.00000032,0.00004102,0.00005845,0.000 15069,0.00269850,-0.01541412,-0.00229872,0.00553902,-0.00073232,0.0007 3209,-0.00466235,0.00124679,-0.00076394,-0.05250437,-0.04575272,0.0025 3905,0.04172896,0.00003008,0.00042028,-0.00029293,0.00022121,-0.000455 76,0.00019943,0.00002472,-0.00014114,0.00018498,-0.00014604,0.00026422 ,0.00049090,-0.00002710,0.00009830,0.00002746,-0.00006182,0.00034262,- 0.00029842,-0.00003224,-0.00054540,0.00019594,0.00000455,-0.00010930,0 .00019640,0.00440905,-0.00121121,-0.01612684,-0.00210953,-0.00301006,0 .00017130,-0.00067269,0.00131584,0.00107680,0.02985979,-0.05530540,-0. 35084783,-0.03237216,0.06060813,0.37498715,-0.04399518,-0.09512776,-0. 01985316,-0.00381355,0.01240610,-0.00089173,-0.00296898,0.01875856,-0. 00373490,0.06785312,0.01591303,0.01244375,0.00066939,0.00035755,-0.000 06327,-0.05115992,0.05617488,0.01242436,0.00165335,-0.00775665,0.00116 899,0.00153433,-0.00492315,0.00152267,-0.06626866,-0.07443858,-0.00862 573,-0.00059018,0.00958133,0.00002463,-0.00329471,0.00174141,-0.004240 35,-0.30248932,0.00273069,0.11551798,-0.00130355,0.00019847,-0.0016817 8,0.70820394,0.02465077,0.10988677,0.03080792,0.00557673,-0.02219626,0 .00142768,0.00097213,-0.01172063,0.00272963,-0.09757878,-0.04436036,-0 .01382428,-0.00046441,0.00064311,0.00034308,0.05617797,-0.06397230,-0. 01674246,-0.00130878,0.00789655,-0.00098929,-0.00082862,0.00507242,-0. 00209796,0.00784924,0.08088740,0.02469096,0.00230431,-0.01135126,0.001 06253,-0.00285928,-0.00172716,-0.00099232,-0.08964191,-0.07777230,-0.0 1043441,0.00314757,0.00436896,-0.00193656,0.18919946,0.13713872,0.0046 2190,0.02797885,-0.02802917,-0.00266955,0.01432779,-0.00081220,0.00192 635,-0.00768745,0.00112016,-0.02100761,-0.01422877,-0.00299558,0.00023 624,-0.00079462,-0.00029852,0.01244071,-0.01675522,-0.00513099,-0.0002 7776,0.00150847,-0.00000565,-0.00021755,0.00075588,-0.00040863,-0.0130 0298,0.01840449,0.02307538,-0.00023186,-0.00168940,0.00127982,-0.00369 625,-0.00545247,-0.00120367,0.09125742,-0.01399843,-0.17809953,0.03843 613,-0.00060574,-0.01178746,-0.01772229,0.03413413,0.72527283,0.000203 16,0.00379006,-0.00300887,-0.00016088,0.00050273,0.00025977,-0.0001250 6,0.00025045,-0.00023809,-0.00170233,-0.00262349,0.00051108,0.00007566 ,0.00020699,-0.00003247,0.00165354,-0.00130882,-0.00027803,-0.00003911 ,0.00028467,-0.00006455,-0.00007655,0.00017840,-0.00004515,0.00197691, 0.00331143,0.00105891,-0.00034098,-0.00036090,-0.00103875,0.00013429,0 .00047942,-0.00045076,-0.00345603,-0.00219418,0.03890287,-0.00503161,- 0.00208074,0.00241623,-0.06767684,-0.00885268,0.02801086,0.06942146,-0 .00464856,-0.02624878,0.01308268,0.00035474,-0.00207549,-0.00019529,-0 .00004575,0.00204947,-0.00034056,0.01256014,0.00225210,0.00416207,-0.0 0021201,-0.00011139,-0.00054504,-0.00776306,0.00790216,0.00150862,0.00 028472,-0.00111462,0.00004892,0.00016330,-0.00076291,0.00028238,-0.003 56932,-0.01396822,-0.00232234,-0.00069878,0.00180554,0.00076304,-0.000 02086,0.00058285,-0.00026609,0.01688499,0.00377656,-0.00783509,0.00042 617,0.00667527,-0.00172722,-0.02101264,-0.03205278,0.02696924,0.004815 04,0.04861973,0.00025925,0.00149294,-0.00077620,-0.00022613,-0.0002856 7,0.00042662,-0.00062687,0.00019912,0.00026570,-0.00117755,-0.00157543 ,0.00178132,-0.00002822,0.00059503,0.00019527,0.00116773,-0.00098751,- 0.00000528,-0.00006454,0.00004853,-0.00002160,-0.00006465,0.00011342,- 0.00004244,-0.00045092,0.00099260,0.00132221,0.00051959,0.00110797,0.0 0054937,0.00014137,-0.00074496,0.00035206,-0.00217409,-0.00056810,-0.0 1203035,0.00178710,0.00015742,0.00074826,0.03632104,0.01646511,-0.3672 7100,-0.03887009,-0.01894473,0.38941217,0.00236058,0.00474056,0.001563 40,0.00018560,-0.00069345,0.00046835,0.00036210,-0.00037695,0.00010325 ,-0.00144012,-0.00032336,0.00011077,-0.00003994,-0.00000067,0.00000483 ,0.00153195,-0.00082568,-0.00021636,-0.00007644,0.00016253,-0.00006461 ,-0.00005301,0.00014135,0.00000047,-0.00464891,0.00186261,0.00516776,0 .00028598,-0.00006544,0.00015550,-0.00118332,-0.00072824,-0.00083655,- 0.02288759,-0.01668927,-0.02373085,0.00108700,0.00156992,0.00013773,-0 .23635322,-0.08834370,-0.11810375,0.00514437,0.00248188,0.00348700,0.2 5572497,-0.01144468,-0.01739470,-0.00981947,-0.00106508,0.00163179,0.0 0033409,0.00016543,0.00110168,-0.00073859,0.00637636,-0.00029581,0.002 72820,0.00027343,0.00004140,-0.00010971,-0.00492011,0.00506932,0.00075 281,0.00017822,-0.00076179,0.00011344,0.00014139,-0.00067371,0.0000706 2,-0.00212200,-0.00149202,-0.00385799,-0.00048588,0.00036758,-0.000807 09,0.00005906,0.00053044,-0.00063975,0.01548610,0.00657167,0.00333721, 0.00047092,-0.00476886,0.00139265,-0.10380271,-0.08074088,-0.06286675, 0.00360163,0.00267051,0.00193426,0.09708791,0.08814337,0.00220433,0.00 412894,0.00146361,0.00031588,-0.00027317,0.00037277,0.00028204,-0.0007 3740,-0.00026457,-0.00212523,0.00005886,-0.00036181,0.00007262,0.00005 841,0.00019626,0.00152212,-0.00209697,-0.00040779,-0.00004521,0.000282 01,-0.00004252,0.00000038,0.00007065,-0.00003017,0.00379412,0.00099307 ,-0.00008478,0.00049837,-0.00007517,0.00041475,0.00078955,-0.00035673, 0.00065938,0.01133388,0.00792871,0.01076458,-0.00065275,0.00112705,0.0 0107485,-0.12261021,-0.06464374,-0.15470577,-0.02713295,-0.01464058,-0 .01490611,0.13175306,0.06817606,0.15585733||-0.00004631,-0.00000996,-0 .00005794,0.00000314,-0.00000868,0.00000796,-0.00000350,-0.00000401,0. 00000486,0.00011126,0.00000754,0.00001344,-0.00000311,0.00000010,0.000 00126,-0.00005305,0.00000415,0.00006298,0.00000549,-0.00002441,0.00000 236,-0.00000646,0.00000240,-0.00000696,-0.00004214,-0.00002275,-0.0000 6933,-0.00000449,0.00002471,-0.00000203,-0.00000534,-0.00000422,0.0000 0564,0.00010583,0.00003691,0.00000127,-0.00000248,-0.00000123,-0.00000 160,-0.00005571,-0.00001211,0.00005063,0.00000037,0.00000942,-0.000007 73,-0.00000350,0.00000214,-0.00000482|||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Nov 12 14:39:42 2010.