Entering Link 1 = C:\G03W\l1.exe PID= 3964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 15-Feb-2011 ****************************************** %chk=tschairfrozenprt2.chk --------------------------------------------------------- # opt=(calcfc,ts,modredundant) hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,18=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; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07107 1.20702 0.25342 H -0.89628 1.27308 1.30993 H -1.36137 2.12841 -0.2166 C -1.43985 -0.00099 -0.30579 H -1.80255 -0.00174 -1.31889 C -1.0695 -1.20798 0.25433 H -1.35739 -2.13024 -0.21531 H -0.89342 -1.2731 1.31064 C 1.06973 1.20812 -0.25351 H 0.89475 1.27422 -1.30998 H 1.35803 2.12995 0.2168 C 1.43979 0.0006 0.30584 H 1.80214 0.00042 1.31907 C 1.07093 -1.20683 -0.2543 H 1.3605 -2.12873 0.21512 H 0.89543 -1.27188 -1.31073 The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3813 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.5126 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.5988 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.7861 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.5127 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.8433 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.5997 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0761 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3812 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.7862 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.8434 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.7858 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.8423 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0729 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.7857 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.5989 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.5129 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.5983 calculate D2E/DX2 analytically ! ! R24 R(8,12) 2.8418 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.5124 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0729 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3813 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0761 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3812 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0729 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9631 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7356 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.052 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1483 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.9025 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1356 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 120.072 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.7572 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 114.9802 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 114.9599 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 119.7561 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 120.0637 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.1422 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 121.9007 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1414 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 120.0658 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.7365 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.9815 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 167.7028 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -27.925 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 14.5771 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 178.9493 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -178.8756 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 27.8526 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -14.5015 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -167.7732 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 167.7265 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -27.9093 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 14.5318 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 178.896 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) -178.9235 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) 27.8662 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -14.5592 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -167.7694 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 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 -1.071066 1.207016 0.253423 2 1 0 -0.896279 1.273077 1.309930 3 1 0 -1.361373 2.128408 -0.216598 4 6 0 -1.439849 -0.000989 -0.305787 5 1 0 -1.802546 -0.001745 -1.318893 6 6 0 -1.069505 -1.207975 0.254326 7 1 0 -1.357395 -2.130236 -0.215314 8 1 0 -0.893417 -1.273102 1.310639 9 6 0 1.069727 1.208118 -0.253511 10 1 0 0.894750 1.274223 -1.309977 11 1 0 1.358029 2.129949 0.216801 12 6 0 1.439787 0.000599 0.305842 13 1 0 1.802141 0.000425 1.319074 14 6 0 1.070933 -1.206835 -0.254301 15 1 0 1.360500 -2.128727 0.215117 16 1 0 0.895429 -1.271878 -1.310728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072903 0.000000 3 H 1.074319 1.810577 0.000000 4 C 1.381301 2.128204 2.132709 0.000000 5 H 2.113846 3.058954 2.438697 1.076073 0.000000 6 C 2.414992 2.701837 3.382072 1.381194 2.113612 7 H 3.382152 3.757863 4.258647 2.132763 2.438549 8 H 2.701897 2.546180 3.757886 2.128308 3.058971 9 C 2.199995 2.512716 2.599719 2.786152 3.293745 10 H 2.512603 3.173594 2.648622 2.843399 2.983887 11 H 2.598779 2.647841 2.753722 3.555575 4.109952 12 C 2.786140 2.843342 3.556264 2.943875 3.626636 13 H 3.293447 2.983487 4.110282 3.626386 4.466838 14 C 3.266898 3.530822 4.128121 2.785811 3.292792 15 H 4.128095 4.226575 5.071308 3.555358 4.108783 16 H 3.529672 4.068766 4.225189 2.842286 2.982008 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.072868 1.810660 0.000000 9 C 3.266759 4.127588 3.529440 0.000000 10 H 3.530814 4.226203 4.068665 1.072897 0.000000 11 H 4.127477 5.070446 4.224482 1.074283 1.810509 12 C 2.785651 3.554756 2.841791 1.381275 2.128392 13 H 3.292456 4.108130 2.981270 2.113759 3.059057 14 C 2.200041 2.598263 2.512390 2.414953 2.702062 15 H 2.598893 2.751768 2.648095 3.382114 3.758045 16 H 2.512855 2.648004 3.173569 2.701567 2.546101 11 12 13 14 15 11 H 0.000000 12 C 2.132778 0.000000 13 H 2.438671 1.076076 0.000000 14 C 3.382083 1.381199 2.113681 0.000000 15 H 4.258677 2.132732 2.438658 1.074285 0.000000 16 H 3.757628 2.128103 3.058878 1.072879 1.810714 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 -1.071066 1.207016 0.253423 2 1 0 -0.896279 1.273077 1.309930 3 1 0 -1.361373 2.128408 -0.216598 4 6 0 -1.439849 -0.000989 -0.305787 5 1 0 -1.802546 -0.001745 -1.318893 6 6 0 -1.069505 -1.207975 0.254326 7 1 0 -1.357395 -2.130236 -0.215314 8 1 0 -0.893417 -1.273102 1.310639 9 6 0 1.069727 1.208118 -0.253511 10 1 0 0.894750 1.274223 -1.309977 11 1 0 1.358029 2.129949 0.216801 12 6 0 1.439787 0.000599 0.305842 13 1 0 1.802141 0.000425 1.319074 14 6 0 1.070933 -1.206835 -0.254301 15 1 0 1.360500 -2.128727 0.215117 16 1 0 0.895429 -1.271878 -1.310728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637637 3.6642629 2.3313286 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7473993867 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) = -231.615182252 A.U. after 11 cycles Convg = 0.4459D-08 -V/T = 2.0022 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 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. 46 vectors were produced by pass 4. 5 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 246 with in-core refinement. Isotropic polarizability for W= 0.000000 64.67 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 -- -11.17049 -11.16983 -11.16959 -11.16934 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08968 -1.03952 -0.93997 -0.87938 Alpha occ. eigenvalues -- -0.75806 -0.74734 -0.65318 -0.63692 -0.60329 Alpha occ. eigenvalues -- -0.57875 -0.52952 -0.51233 -0.50424 -0.49612 Alpha occ. eigenvalues -- -0.48002 -0.30274 -0.30058 Alpha virt. eigenvalues -- 0.15813 0.16893 0.28195 0.28822 0.31332 Alpha virt. eigenvalues -- 0.31948 0.32707 0.32968 0.37704 0.38162 Alpha virt. eigenvalues -- 0.38738 0.38773 0.41732 0.53949 0.53998 Alpha virt. eigenvalues -- 0.58258 0.58618 0.87559 0.88089 0.88544 Alpha virt. eigenvalues -- 0.93197 0.98200 0.99663 1.06235 1.07165 Alpha virt. eigenvalues -- 1.07231 1.08352 1.11651 1.13232 1.18315 Alpha virt. eigenvalues -- 1.24323 1.30013 1.30317 1.31647 1.33886 Alpha virt. eigenvalues -- 1.34734 1.38108 1.40396 1.41074 1.43316 Alpha virt. eigenvalues -- 1.46197 1.51185 1.60749 1.64763 1.65621 Alpha virt. eigenvalues -- 1.75729 1.86350 1.97323 2.23446 2.26089 Alpha virt. eigenvalues -- 2.66328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304138 0.397158 0.389723 0.441219 -0.040787 -0.106320 2 H 0.397158 0.469840 -0.023660 -0.051745 0.002193 0.000570 3 H 0.389723 -0.023660 0.470978 -0.046069 -0.002136 0.003070 4 C 0.441219 -0.051745 -0.046069 5.273141 0.405845 0.441414 5 H -0.040787 0.002193 -0.002136 0.405845 0.464016 -0.040825 6 C -0.106320 0.000570 0.003070 0.441414 -0.040825 5.304325 7 H 0.003067 -0.000016 -0.000058 -0.046056 -0.002130 0.389724 8 H 0.000575 0.001821 -0.000016 -0.051712 0.002192 0.397169 9 C 0.096436 -0.011865 -0.006520 -0.036346 0.000131 -0.016813 10 H -0.011859 0.000524 -0.000244 -0.003751 0.000266 0.000323 11 H -0.006534 -0.000246 -0.000046 0.000508 -0.000007 0.000123 12 C -0.036348 -0.003751 0.000507 -0.038490 0.000028 -0.036390 13 H 0.000131 0.000267 -0.000007 0.000028 0.000003 0.000127 14 C -0.016800 0.000323 0.000122 -0.036365 0.000127 0.096173 15 H 0.000122 -0.000005 0.000000 0.000508 -0.000007 -0.006534 16 H 0.000324 0.000002 -0.000005 -0.003757 0.000268 -0.011855 7 8 9 10 11 12 1 C 0.003067 0.000575 0.096436 -0.011859 -0.006534 -0.036348 2 H -0.000016 0.001821 -0.011865 0.000524 -0.000246 -0.003751 3 H -0.000058 -0.000016 -0.006520 -0.000244 -0.000046 0.000507 4 C -0.046056 -0.051712 -0.036346 -0.003751 0.000508 -0.038490 5 H -0.002130 0.002192 0.000131 0.000266 -0.000007 0.000028 6 C 0.389724 0.397169 -0.016813 0.000323 0.000123 -0.036390 7 H 0.470840 -0.023634 0.000122 -0.000005 0.000000 0.000509 8 H -0.023634 0.469722 0.000324 0.000002 -0.000005 -0.003765 9 C 0.000122 0.000324 5.304094 0.397154 0.389719 0.441285 10 H -0.000005 0.000002 0.397154 0.469786 -0.023660 -0.051707 11 H 0.000000 -0.000005 0.389719 -0.023660 0.470940 -0.046062 12 C 0.000509 -0.003765 0.441285 -0.051707 -0.046062 5.273168 13 H -0.000007 0.000269 -0.040798 0.002192 -0.002134 0.405845 14 C -0.006537 -0.011867 -0.106335 0.000570 0.003070 0.441357 15 H -0.000047 -0.000245 0.003068 -0.000016 -0.000058 -0.046059 16 H -0.000245 0.000525 0.000573 0.001822 -0.000016 -0.051748 13 14 15 16 1 C 0.000131 -0.016800 0.000122 0.000324 2 H 0.000267 0.000323 -0.000005 0.000002 3 H -0.000007 0.000122 0.000000 -0.000005 4 C 0.000028 -0.036365 0.000508 -0.003757 5 H 0.000003 0.000127 -0.000007 0.000268 6 C 0.000127 0.096173 -0.006534 -0.011855 7 H -0.000007 -0.006537 -0.000047 -0.000245 8 H 0.000269 -0.011867 -0.000245 0.000525 9 C -0.040798 -0.106335 0.003068 0.000573 10 H 0.002192 0.000570 -0.000016 0.001822 11 H -0.002134 0.003070 -0.000058 -0.000016 12 C 0.405845 0.441357 -0.046059 -0.051748 13 H 0.464023 -0.040816 -0.002131 0.002194 14 C -0.040816 5.304355 0.389725 0.397167 15 H -0.002131 0.389725 0.470871 -0.023633 16 H 0.002194 0.397167 -0.023633 0.469761 Mulliken atomic charges: 1 1 C -0.414246 2 H 0.218589 3 H 0.214361 4 C -0.248373 5 H 0.210821 6 C -0.414282 7 H 0.214472 8 H 0.218643 9 C -0.414230 10 H 0.218603 11 H 0.214408 12 C -0.248378 13 H 0.210816 14 C -0.414271 15 H 0.214441 16 H 0.218623 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018704 2 H 0.000000 3 H 0.000000 4 C -0.037551 5 H 0.000000 6 C 0.018833 7 H 0.000000 8 H 0.000000 9 C 0.018782 10 H 0.000000 11 H 0.000000 12 C -0.037562 13 H 0.000000 14 C 0.018794 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.068331 2 H -0.006364 3 H 0.009126 4 C -0.165186 5 H 0.023132 6 C 0.067707 7 H 0.009411 8 H -0.006177 9 C 0.067990 10 H -0.006265 11 H 0.009245 12 C -0.165218 13 H 0.023137 14 C 0.068094 15 H 0.009305 16 H -0.006268 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071093 2 H 0.000000 3 H 0.000000 4 C -0.142053 5 H 0.000000 6 C 0.070941 7 H 0.000000 8 H 0.000000 9 C 0.070970 10 H 0.000000 11 H 0.000000 12 C -0.142081 13 H 0.000000 14 C 0.071131 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.4733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0014 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9674 YY= -35.6268 ZZ= -36.6082 XY= -0.0076 XZ= 1.9023 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2332 YY= 3.1073 ZZ= 2.1259 XY= -0.0076 XZ= 1.9023 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0036 YYY= -0.0102 ZZZ= 0.0001 XYY= -0.0001 XXY= 0.0052 XXZ= -0.0028 XZZ= 0.0011 YZZ= 0.0009 YYZ= 0.0002 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.7530 YYYY= -307.5075 ZZZZ= -87.1489 XXXY= -0.0583 XXXZ= 13.5406 YYYX= -0.0233 YYYZ= 0.0094 ZZZX= 2.6099 ZZZY= 0.0012 XXYY= -116.2773 XXZZ= -78.7472 YYZZ= -68.7778 XXYZ= 0.0044 YYXZ= 4.1056 ZZXY= -0.0014 N-N= 2.277473993867D+02 E-N=-9.937687021474D+02 KE= 2.311168405082D+02 Exact polarizability: 68.576 -0.011 74.360 1.937 0.001 51.062 Approx polarizability: 64.166 -0.011 74.036 4.857 0.002 46.333 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010893814 0.000166118 -0.002617448 2 1 0.000000991 -0.000005994 0.000011384 3 1 0.000164577 -0.000037009 -0.000093184 4 6 -0.000108452 -0.000033979 0.000120817 5 1 -0.000019986 0.000014975 0.000103432 6 6 0.010975276 -0.000154275 -0.002692448 7 1 0.000056350 0.000013184 -0.000077771 8 1 -0.000047913 0.000007151 0.000030908 9 6 -0.011005119 0.000217309 0.002642573 10 1 0.000025062 -0.000033684 -0.000017145 11 1 -0.000092296 -0.000031647 0.000092236 12 6 0.000110619 -0.000002020 -0.000114074 13 1 0.000027131 0.000003992 -0.000107990 14 6 -0.010875223 -0.000132281 0.002661853 15 1 -0.000116716 0.000025668 0.000079902 16 1 0.000011884 -0.000017507 -0.000023046 ------------------------------------------------------------------- Cartesian Forces: Max 0.011005119 RMS 0.003249898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003358014 RMS 0.001072630 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04075 0.00494 0.00958 0.01018 0.01188 Eigenvalues --- 0.01605 0.02183 0.02264 0.02538 0.02776 Eigenvalues --- 0.02889 0.03082 0.03646 0.03679 0.03779 Eigenvalues --- 0.04140 0.08779 0.11230 0.11987 0.12376 Eigenvalues --- 0.12425 0.12460 0.13197 0.13205 0.15944 Eigenvalues --- 0.15953 0.17950 0.21662 0.32404 0.36043 Eigenvalues --- 0.36451 0.36973 0.37130 0.38084 0.38794 Eigenvalues --- 0.39031 0.39445 0.39952 0.40527 0.49173 Eigenvalues --- 0.52060 0.525291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00894 -0.01267 -0.12647 0.37554 0.10107 R6 R7 R8 R9 R10 1 0.20818 0.14075 0.10099 -0.04801 0.20846 R11 R12 R13 R14 R15 1 0.00000 0.12640 0.14070 -0.04804 -0.14067 R16 R17 R18 R19 R20 1 0.04789 0.01259 0.00892 -0.14066 -0.37541 R21 R22 R23 R24 R25 1 -0.20814 -0.10113 -0.20797 0.04793 -0.10110 R26 R27 R28 R29 R30 1 -0.00892 -0.01262 -0.12647 0.00000 0.12639 R31 R32 A1 A2 A3 1 0.01262 0.00894 0.01083 0.05536 0.04974 A4 A5 A6 A7 A8 1 0.01972 0.00007 -0.01978 -0.04959 -0.05513 A9 A10 A11 A12 A13 1 -0.01060 0.01069 0.05527 0.04968 0.01975 A14 A15 A16 A17 A18 1 -0.00001 -0.01976 -0.04963 -0.05520 -0.01073 D1 D2 D3 D4 D5 1 0.11941 0.11648 -0.16240 -0.16533 -0.16552 D6 D7 D8 D9 D10 1 0.11653 -0.16254 0.11950 0.11954 0.11652 D11 D12 D13 D14 D15 1 -0.16246 -0.16548 -0.16543 0.11644 -0.16254 D16 1 0.11933 RFO step: Lambda0=5.121021593D-09 Lambda=-5.14405340D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.01615809 RMS(Int)= 0.00014750 Iteration 2 RMS(Cart)= 0.00010830 RMS(Int)= 0.00010571 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02749 0.00073 0.00000 0.00121 0.00121 2.02870 R2 2.03017 0.00065 0.00000 0.00142 0.00142 2.03158 R3 2.61028 0.00124 0.00000 0.00407 0.00404 2.61432 R4 4.15739 -0.00336 0.00000 -0.09974 -0.09982 4.05757 R5 4.74813 -0.00134 0.00000 -0.06450 -0.06453 4.68360 R6 4.91098 -0.00119 0.00000 -0.07533 -0.07532 4.83566 R7 5.26504 -0.00164 0.00000 -0.06158 -0.06159 5.20345 R8 4.74835 -0.00136 0.00000 -0.06460 -0.06463 4.68371 R9 5.37314 -0.00026 0.00000 -0.03507 -0.03499 5.33815 R10 4.91276 -0.00124 0.00000 -0.07608 -0.07607 4.83669 R11 2.03348 -0.00009 0.00000 -0.00013 -0.00013 2.03335 R12 2.61008 0.00121 0.00000 0.00415 0.00412 2.61420 R13 5.26506 -0.00164 0.00000 -0.06156 -0.06157 5.20349 R14 5.37325 -0.00026 0.00000 -0.03506 -0.03498 5.33826 R15 5.26442 -0.00163 0.00000 -0.06139 -0.06141 5.20301 R16 5.37114 -0.00023 0.00000 -0.03445 -0.03437 5.33677 R17 2.03003 0.00064 0.00000 0.00147 0.00146 2.03149 R18 2.02743 0.00073 0.00000 0.00123 0.00123 2.02865 R19 5.26412 -0.00162 0.00000 -0.06126 -0.06128 5.20284 R20 4.15747 -0.00335 0.00000 -0.09985 -0.09993 4.05755 R21 4.91120 -0.00119 0.00000 -0.07550 -0.07549 4.83571 R22 4.74861 -0.00138 0.00000 -0.06480 -0.06483 4.68378 R23 4.91000 -0.00116 0.00000 -0.07499 -0.07498 4.83503 R24 5.37021 -0.00022 0.00000 -0.03408 -0.03400 5.33620 R25 4.74773 -0.00135 0.00000 -0.06446 -0.06449 4.68324 R26 2.02748 0.00072 0.00000 0.00122 0.00121 2.02869 R27 2.03010 0.00064 0.00000 0.00144 0.00144 2.03154 R28 2.61023 0.00124 0.00000 0.00409 0.00406 2.61429 R29 2.03349 -0.00009 0.00000 -0.00014 -0.00014 2.03335 R30 2.61009 0.00122 0.00000 0.00414 0.00412 2.61420 R31 2.03010 0.00064 0.00000 0.00144 0.00144 2.03154 R32 2.02745 0.00075 0.00000 0.00123 0.00122 2.02867 A1 2.00649 0.00009 0.00000 -0.00548 -0.00569 2.00079 A2 2.08978 -0.00037 0.00000 -0.00405 -0.00428 2.08549 A3 2.09530 -0.00055 0.00000 -0.00567 -0.00585 2.08946 A4 2.06208 -0.00012 0.00000 0.00006 0.00000 2.06208 A5 2.12760 0.00011 0.00000 -0.00587 -0.00601 2.12159 A6 2.06186 -0.00010 0.00000 0.00014 0.00009 2.06194 A7 2.09565 -0.00055 0.00000 -0.00578 -0.00597 2.08968 A8 2.09016 -0.00040 0.00000 -0.00420 -0.00444 2.08572 A9 2.00678 0.00010 0.00000 -0.00555 -0.00577 2.00101 A10 2.00643 0.00012 0.00000 -0.00543 -0.00565 2.00078 A11 2.09014 -0.00041 0.00000 -0.00419 -0.00443 2.08571 A12 2.09551 -0.00056 0.00000 -0.00574 -0.00593 2.08958 A13 2.06197 -0.00012 0.00000 0.00009 0.00004 2.06201 A14 2.12757 0.00012 0.00000 -0.00585 -0.00600 2.12157 A15 2.06196 -0.00011 0.00000 0.00010 0.00004 2.06200 A16 2.09554 -0.00055 0.00000 -0.00575 -0.00593 2.08961 A17 2.08980 -0.00036 0.00000 -0.00405 -0.00429 2.08551 A18 2.00681 0.00008 0.00000 -0.00558 -0.00580 2.00101 D1 2.92697 -0.00102 0.00000 -0.01833 -0.01827 2.90870 D2 -0.48738 -0.00147 0.00000 -0.04217 -0.04207 -0.52945 D3 0.25442 0.00094 0.00000 0.01968 0.01961 0.27403 D4 3.12326 0.00049 0.00000 -0.00416 -0.00419 3.11907 D5 -3.12197 -0.00053 0.00000 0.00356 0.00360 -3.11837 D6 0.48612 0.00149 0.00000 0.04261 0.04250 0.52862 D7 -0.25310 -0.00098 0.00000 -0.02029 -0.02021 -0.27331 D8 -2.92820 0.00103 0.00000 0.01876 0.01869 -2.90950 D9 2.92738 -0.00103 0.00000 -0.01850 -0.01844 2.90894 D10 -0.48711 -0.00148 0.00000 -0.04229 -0.04219 -0.52929 D11 0.25363 0.00097 0.00000 0.02002 0.01995 0.27358 D12 3.12232 0.00052 0.00000 -0.00377 -0.00380 3.11852 D13 -3.12280 -0.00050 0.00000 0.00390 0.00394 -3.11887 D14 0.48636 0.00148 0.00000 0.04251 0.04240 0.52876 D15 -0.25411 -0.00095 0.00000 -0.01989 -0.01981 -0.27392 D16 -2.92813 0.00103 0.00000 0.01872 0.01865 -2.90948 Item Value Threshold Converged? Maximum Force 0.003358 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.049079 0.001800 NO RMS Displacement 0.016172 0.001200 NO Predicted change in Energy=-1.991631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045189 1.206809 0.248315 2 1 0 -0.884379 1.274667 1.307575 3 1 0 -1.344746 2.127297 -0.219379 4 6 0 -1.429538 -0.000965 -0.306176 5 1 0 -1.794703 -0.001522 -1.318320 6 6 0 -1.043600 -1.207906 0.248862 7 1 0 -1.341264 -2.129089 -0.218566 8 1 0 -0.881906 -1.275086 1.308003 9 6 0 1.043755 1.208011 -0.248344 10 1 0 0.882809 1.275840 -1.307578 11 1 0 1.341645 2.128909 0.219554 12 6 0 1.429489 0.000726 0.306212 13 1 0 1.794434 0.000689 1.318438 14 6 0 1.045075 -1.206684 -0.248872 15 1 0 1.344211 -2.127494 0.218403 16 1 0 0.883773 -1.273874 -1.308083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073543 0.000000 3 H 1.075068 1.808454 0.000000 4 C 1.383439 2.128057 2.131718 0.000000 5 H 2.115699 3.058213 2.437622 1.076002 0.000000 6 C 2.414716 2.703589 3.381349 1.383374 2.115556 7 H 3.381399 3.758111 4.256388 2.131755 2.437541 8 H 2.703591 2.549754 3.758102 2.128112 3.058224 9 C 2.147175 2.478513 2.559466 2.753570 3.265679 10 H 2.478456 3.156260 2.621289 2.824887 2.966620 11 H 2.558919 2.620821 2.722014 3.534431 4.091511 12 C 2.753547 2.824826 3.534818 2.923878 3.610336 13 H 3.265478 2.966341 4.091674 3.610176 4.453583 14 C 3.231308 3.507481 4.102140 2.753317 3.265038 15 H 4.102159 4.210417 5.052267 3.534260 4.090728 16 H 3.506716 4.057473 4.209458 2.824097 2.965336 6 7 8 9 10 6 C 0.000000 7 H 1.075021 0.000000 8 H 1.073517 1.808520 0.000000 9 C 3.231241 4.101882 3.506587 0.000000 10 H 3.507500 4.210224 4.057426 1.073537 0.000000 11 H 4.101778 5.051781 4.209047 1.075044 1.808421 12 C 2.753226 3.533918 2.823796 1.383423 2.128167 13 H 3.264833 4.090347 2.964879 2.115644 3.058272 14 C 2.147162 2.558586 2.478264 2.414695 2.703722 15 H 2.558947 2.720794 2.620958 3.381378 3.758217 16 H 2.478547 2.620921 3.156189 2.703403 2.549714 11 12 13 14 15 11 H 0.000000 12 C 2.131757 0.000000 13 H 2.437598 1.076004 0.000000 14 C 3.381354 1.383377 2.115597 0.000000 15 H 4.256404 2.131737 2.437610 1.075044 0.000000 16 H 3.757958 2.127994 3.058173 1.073527 1.808544 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 -1.043489 1.207038 0.254236 2 1 0 -0.876645 1.274874 1.312562 3 1 0 -1.345497 2.127587 -0.211762 4 6 0 -1.431252 -0.000658 -0.298045 5 1 0 -1.802165 -0.001147 -1.308096 6 6 0 -1.042432 -1.207678 0.254807 7 1 0 -1.342953 -2.128800 -0.210908 8 1 0 -0.874734 -1.274880 1.313013 9 6 0 1.042598 1.207770 -0.254292 10 1 0 0.875647 1.275621 -1.312595 11 1 0 1.343346 2.128608 0.211892 12 6 0 1.431211 0.000407 0.298080 13 1 0 1.801904 0.000303 1.308214 14 6 0 1.043380 -1.206925 -0.254793 15 1 0 1.344963 -2.127795 0.210787 16 1 0 0.876044 -1.274093 -1.313068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5700749 3.7681993 2.3716350 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 228.8717288205 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) = -231.617162015 A.U. after 10 cycles Convg = 0.9947D-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 0.007860322 0.000119723 -0.001865268 2 1 0.000196583 -0.000013679 -0.000231251 3 1 0.000390213 -0.000147755 -0.000016427 4 6 0.000157782 -0.000016584 0.000050856 5 1 -0.000004957 0.000008993 0.000052288 6 6 0.007913203 -0.000108946 -0.001910096 7 1 0.000323393 0.000131341 -0.000006441 8 1 0.000162434 0.000011117 -0.000216854 9 6 -0.007928436 0.000145772 0.001881789 10 1 -0.000181348 -0.000029295 0.000227018 11 1 -0.000345875 -0.000143132 0.000015087 12 6 -0.000155446 0.000002442 -0.000047197 13 1 0.000009510 0.000002056 -0.000055109 14 6 -0.007852144 -0.000099360 0.001889308 15 1 -0.000360285 0.000139438 0.000008734 16 1 -0.000184950 -0.000002132 0.000223562 ------------------------------------------------------------------- Cartesian Forces: Max 0.007928436 RMS 0.002346081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002392891 RMS 0.000765215 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04075 0.00537 0.00958 0.01018 0.01188 Eigenvalues --- 0.01603 0.02183 0.02264 0.02537 0.02776 Eigenvalues --- 0.02888 0.03082 0.03646 0.03678 0.03779 Eigenvalues --- 0.04141 0.08777 0.11228 0.11983 0.12375 Eigenvalues --- 0.12422 0.12458 0.13191 0.13204 0.15942 Eigenvalues --- 0.15951 0.17949 0.21664 0.32402 0.36042 Eigenvalues --- 0.36448 0.36973 0.37126 0.38083 0.38794 Eigenvalues --- 0.39031 0.39444 0.39949 0.40526 0.49171 Eigenvalues --- 0.52080 0.525261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00893 -0.01240 -0.12659 0.37643 0.10101 R6 R7 R8 R9 R10 1 0.20769 0.14102 0.10094 -0.04794 0.20797 R11 R12 R13 R14 R15 1 0.00000 0.12651 0.14096 -0.04796 -0.14095 R16 R17 R18 R19 R20 1 0.04780 0.01232 0.00891 -0.14094 -0.37635 R21 R22 R23 R24 R25 1 -0.20769 -0.10112 -0.20752 0.04785 -0.10108 R26 R27 R28 R29 R30 1 -0.00891 -0.01235 -0.12659 0.00000 0.12650 R31 R32 A1 A2 A3 1 0.01236 0.00893 0.01447 0.05858 0.05277 A4 A5 A6 A7 A8 1 0.01963 0.00006 -0.01968 -0.05271 -0.05844 A9 A10 A11 A12 A13 1 -0.01434 0.01439 0.05854 0.05276 0.01966 A14 A15 A16 A17 A18 1 -0.00001 -0.01966 -0.05270 -0.05847 -0.01442 D1 D2 D3 D4 D5 1 0.11886 0.11566 -0.16122 -0.16441 -0.16459 D6 D7 D8 D9 D10 1 0.11571 -0.16136 0.11894 0.11898 0.11570 D11 D12 D13 D14 D15 1 -0.16127 -0.16455 -0.16451 0.11562 -0.16136 D16 1 0.11877 RFO step: Lambda0=1.103718412D-09 Lambda=-3.35010664D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.01668154 RMS(Int)= 0.00012921 Iteration 2 RMS(Cart)= 0.00009787 RMS(Int)= 0.00008488 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02870 0.00041 0.00000 0.00079 0.00078 2.02948 R2 2.03158 0.00037 0.00000 0.00097 0.00097 2.03255 R3 2.61432 0.00082 0.00000 0.00385 0.00382 2.61814 R4 4.05757 -0.00239 0.00000 -0.09784 -0.09792 3.95965 R5 4.68360 -0.00106 0.00000 -0.06618 -0.06621 4.61740 R6 4.83566 -0.00104 0.00000 -0.07771 -0.07770 4.75796 R7 5.20345 -0.00118 0.00000 -0.06046 -0.06047 5.14298 R8 4.68371 -0.00107 0.00000 -0.06624 -0.06627 4.61744 R9 5.33815 -0.00029 0.00000 -0.03768 -0.03760 5.30055 R10 4.83669 -0.00107 0.00000 -0.07825 -0.07824 4.75845 R11 2.03335 -0.00005 0.00000 -0.00011 -0.00011 2.03324 R12 2.61420 0.00080 0.00000 0.00391 0.00388 2.61808 R13 5.20349 -0.00117 0.00000 -0.06046 -0.06047 5.14302 R14 5.33826 -0.00029 0.00000 -0.03770 -0.03762 5.30064 R15 5.20301 -0.00117 0.00000 -0.06029 -0.06030 5.14272 R16 5.33677 -0.00027 0.00000 -0.03712 -0.03705 5.29972 R17 2.03149 0.00038 0.00000 0.00101 0.00100 2.03250 R18 2.02865 0.00042 0.00000 0.00080 0.00080 2.02945 R19 5.20284 -0.00117 0.00000 -0.06019 -0.06020 5.14265 R20 4.05755 -0.00239 0.00000 -0.09788 -0.09796 3.95959 R21 4.83571 -0.00104 0.00000 -0.07778 -0.07777 4.75794 R22 4.68378 -0.00109 0.00000 -0.06634 -0.06636 4.61741 R23 4.83503 -0.00102 0.00000 -0.07742 -0.07741 4.75762 R24 5.33620 -0.00026 0.00000 -0.03682 -0.03675 5.29945 R25 4.68324 -0.00107 0.00000 -0.06607 -0.06610 4.61715 R26 2.02869 0.00041 0.00000 0.00079 0.00078 2.02948 R27 2.03154 0.00037 0.00000 0.00099 0.00099 2.03253 R28 2.61429 0.00082 0.00000 0.00386 0.00383 2.61812 R29 2.03335 -0.00005 0.00000 -0.00011 -0.00011 2.03324 R30 2.61420 0.00081 0.00000 0.00391 0.00388 2.61808 R31 2.03154 0.00037 0.00000 0.00099 0.00098 2.03252 R32 2.02867 0.00042 0.00000 0.00080 0.00079 2.02946 A1 2.00079 0.00000 0.00000 -0.00541 -0.00557 1.99522 A2 2.08549 -0.00024 0.00000 -0.00404 -0.00422 2.08128 A3 2.08946 -0.00035 0.00000 -0.00491 -0.00504 2.08442 A4 2.06208 -0.00006 0.00000 0.00025 0.00019 2.06227 A5 2.12159 0.00001 0.00000 -0.00663 -0.00677 2.11482 A6 2.06194 -0.00004 0.00000 0.00031 0.00025 2.06219 A7 2.08968 -0.00035 0.00000 -0.00501 -0.00515 2.08453 A8 2.08572 -0.00025 0.00000 -0.00415 -0.00433 2.08138 A9 2.00101 0.00001 0.00000 -0.00549 -0.00566 1.99536 A10 2.00078 0.00002 0.00000 -0.00540 -0.00556 1.99522 A11 2.08571 -0.00026 0.00000 -0.00414 -0.00432 2.08138 A12 2.08958 -0.00035 0.00000 -0.00497 -0.00510 2.08448 A13 2.06201 -0.00005 0.00000 0.00028 0.00022 2.06223 A14 2.12157 0.00001 0.00000 -0.00662 -0.00676 2.11481 A15 2.06200 -0.00005 0.00000 0.00028 0.00022 2.06222 A16 2.08961 -0.00035 0.00000 -0.00498 -0.00511 2.08450 A17 2.08551 -0.00023 0.00000 -0.00405 -0.00423 2.08128 A18 2.00101 -0.00001 0.00000 -0.00550 -0.00566 1.99534 D1 2.90870 -0.00066 0.00000 -0.01577 -0.01572 2.89298 D2 -0.52945 -0.00101 0.00000 -0.03904 -0.03894 -0.56839 D3 0.27403 0.00062 0.00000 0.01726 0.01720 0.29123 D4 3.11907 0.00027 0.00000 -0.00601 -0.00603 3.11304 D5 -3.11837 -0.00029 0.00000 0.00561 0.00563 -3.11274 D6 0.52862 0.00102 0.00000 0.03940 0.03930 0.56793 D7 -0.27331 -0.00065 0.00000 -0.01766 -0.01760 -0.29091 D8 -2.90950 0.00067 0.00000 0.01613 0.01607 -2.89343 D9 2.90894 -0.00066 0.00000 -0.01590 -0.01584 2.89310 D10 -0.52929 -0.00102 0.00000 -0.03912 -0.03902 -0.56832 D11 0.27358 0.00064 0.00000 0.01750 0.01743 0.29101 D12 3.11852 0.00029 0.00000 -0.00573 -0.00575 3.11278 D13 -3.11887 -0.00028 0.00000 0.00586 0.00587 -3.11299 D14 0.52876 0.00102 0.00000 0.03933 0.03923 0.56799 D15 -0.27392 -0.00063 0.00000 -0.01737 -0.01731 -0.29123 D16 -2.90948 0.00067 0.00000 0.01610 0.01605 -2.89343 Item Value Threshold Converged? Maximum Force 0.002393 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.048096 0.001800 NO RMS Displacement 0.016702 0.001200 NO Predicted change in Energy=-1.402789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019807 1.206247 0.243224 2 1 0 -0.871179 1.275704 1.304575 3 1 0 -1.326083 2.126235 -0.222275 4 6 0 -1.419434 -0.000937 -0.306781 5 1 0 -1.786710 -0.001340 -1.318097 6 6 0 -1.018215 -1.207435 0.243490 7 1 0 -1.322970 -2.127972 -0.221856 8 1 0 -0.869051 -1.276445 1.304779 9 6 0 1.018304 1.207507 -0.243206 10 1 0 0.869566 1.276892 -1.304543 11 1 0 1.323155 2.127887 0.222423 12 6 0 1.419400 0.000822 0.306802 13 1 0 1.786557 0.000897 1.318163 14 6 0 1.019724 -1.206163 -0.243524 15 1 0 1.325808 -2.126328 0.221718 16 1 0 0.870802 -1.275240 -1.304850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073956 0.000000 3 H 1.075580 1.805994 0.000000 4 C 1.385460 2.127643 2.130896 0.000000 5 H 2.117576 3.057360 2.437125 1.075942 0.000000 6 C 2.413682 2.704348 3.380100 1.385428 2.117499 7 H 3.380122 3.757542 4.254209 2.130915 2.437081 8 H 2.704327 2.552150 3.757527 2.127667 3.057363 9 C 2.095355 2.443445 2.518065 2.721571 3.238025 10 H 2.443421 3.136509 2.591054 2.804977 2.947858 11 H 2.517802 2.590824 2.686302 3.511943 4.071618 12 C 2.721548 2.804929 3.512119 2.904388 3.594363 13 H 3.237907 2.947690 4.071675 3.594277 4.440508 14 C 3.196300 3.483072 4.075309 2.721408 3.237650 15 H 4.075344 4.192034 5.031297 3.511830 4.071164 16 H 3.482630 4.043626 4.191456 2.804491 2.947095 6 7 8 9 10 6 C 0.000000 7 H 1.075552 0.000000 8 H 1.073939 1.806033 0.000000 9 C 3.196284 4.075224 3.482584 0.000000 10 H 3.483103 4.191960 4.043622 1.073952 0.000000 11 H 4.075148 5.031074 4.191270 1.075566 1.805978 12 C 2.721371 3.511672 2.804350 1.385452 2.127699 13 H 3.237551 4.070983 2.946869 2.117544 3.057388 14 C 2.095324 2.517622 2.443288 2.413671 2.704417 15 H 2.517793 2.685663 2.590893 3.380114 3.757597 16 H 2.443428 2.590881 3.136440 2.704234 2.552132 11 12 13 14 15 11 H 0.000000 12 C 2.130913 0.000000 13 H 2.437103 1.075943 0.000000 14 C 3.380099 1.385429 2.117521 0.000000 15 H 4.254216 2.130907 2.437123 1.075565 0.000000 16 H 3.757453 2.127608 3.057340 1.073947 1.806043 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 -1.016345 1.206677 0.255203 2 1 0 -0.855178 1.276092 1.314726 3 1 0 -1.327696 2.126787 -0.206674 4 6 0 -1.422948 -0.000347 -0.290019 5 1 0 -1.802128 -0.000613 -1.296932 6 6 0 -1.015784 -1.207005 0.255513 7 1 0 -1.326400 -2.127422 -0.206183 8 1 0 -0.854141 -1.276058 1.314970 9 6 0 1.015888 1.207054 -0.255232 10 1 0 0.854671 1.276481 -1.314743 11 1 0 1.326604 2.127313 0.206745 12 6 0 1.422926 0.000208 0.290037 13 1 0 1.801987 0.000147 1.296997 14 6 0 1.016270 -1.206617 -0.255506 15 1 0 1.327426 -2.126903 0.206117 16 1 0 0.854811 -1.275651 -1.314999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5785805 3.8750178 2.4126615 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 230.0472791559 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) = -231.618530813 A.U. after 10 cycles Convg = 0.8288D-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 0.004885297 0.000227859 -0.001058970 2 1 0.000188170 -0.000001484 -0.000260180 3 1 0.000356168 -0.000159656 0.000027164 4 6 0.000026773 -0.000006379 -0.000129722 5 1 -0.000000969 0.000004967 0.000018378 6 6 0.004915816 -0.000218660 -0.001081333 7 1 0.000321775 0.000149174 0.000032089 8 1 0.000167899 -0.000001705 -0.000250261 9 6 -0.004920583 0.000237870 0.001068180 10 1 -0.000180781 -0.000009260 0.000257179 11 1 -0.000333553 -0.000156241 -0.000027797 12 6 -0.000025342 0.000003501 0.000131711 13 1 0.000003585 0.000000910 -0.000019979 14 6 -0.004884235 -0.000216901 0.001069076 15 1 -0.000340653 0.000153939 -0.000030639 16 1 -0.000179367 -0.000007935 0.000255104 ------------------------------------------------------------------- Cartesian Forces: Max 0.004920583 RMS 0.001456743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001490595 RMS 0.000480330 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04073 0.00634 0.00958 0.01018 0.01188 Eigenvalues --- 0.01601 0.02182 0.02263 0.02536 0.02775 Eigenvalues --- 0.02887 0.03082 0.03646 0.03675 0.03778 Eigenvalues --- 0.04143 0.08772 0.11221 0.11970 0.12372 Eigenvalues --- 0.12413 0.12453 0.13176 0.13199 0.15936 Eigenvalues --- 0.15946 0.17946 0.21667 0.32396 0.36037 Eigenvalues --- 0.36438 0.36973 0.37114 0.38078 0.38793 Eigenvalues --- 0.39031 0.39442 0.39943 0.40523 0.49167 Eigenvalues --- 0.52124 0.525181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00891 -0.01215 -0.12667 0.37727 0.10094 R6 R7 R8 R9 R10 1 0.20723 0.14127 0.10089 -0.04789 0.20752 R11 R12 R13 R14 R15 1 0.00000 0.12658 0.14121 -0.04791 -0.14125 R16 R17 R18 R19 R20 1 0.04774 0.01207 0.00888 -0.14124 -0.37726 R21 R22 R23 R24 R25 1 -0.20730 -0.10111 -0.20713 0.04778 -0.10107 R26 R27 R28 R29 R30 1 -0.00889 -0.01210 -0.12667 0.00000 0.12658 R31 R32 A1 A2 A3 1 0.01211 0.00890 0.01766 0.06139 0.05538 A4 A5 A6 A7 A8 1 0.01954 0.00006 -0.01959 -0.05539 -0.06132 A9 A10 A11 A12 A13 1 -0.01760 0.01762 0.06137 0.05541 0.01957 A14 A15 A16 A17 A18 1 -0.00002 -0.01957 -0.05535 -0.06132 -0.01765 D1 D2 D3 D4 D5 1 0.11831 0.11486 -0.16011 -0.16356 -0.16372 D6 D7 D8 D9 D10 1 0.11490 -0.16024 0.11839 0.11842 0.11489 D11 D12 D13 D14 D15 1 -0.16015 -0.16369 -0.16366 0.11482 -0.16025 D16 1 0.11823 RFO step: Lambda0=6.274219339D-11 Lambda=-1.50096121D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.01696684 RMS(Int)= 0.00012857 Iteration 2 RMS(Cart)= 0.00009990 RMS(Int)= 0.00007893 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02948 0.00019 0.00000 0.00047 0.00046 2.02995 R2 2.03255 0.00018 0.00000 0.00065 0.00065 2.03320 R3 2.61814 0.00062 0.00000 0.00430 0.00427 2.62241 R4 3.95965 -0.00149 0.00000 -0.09714 -0.09722 3.86243 R5 4.61740 -0.00070 0.00000 -0.06707 -0.06710 4.55029 R6 4.75796 -0.00074 0.00000 -0.07914 -0.07914 4.67882 R7 5.14298 -0.00068 0.00000 -0.05903 -0.05904 5.08394 R8 4.61744 -0.00070 0.00000 -0.06710 -0.06714 4.55031 R9 5.30055 -0.00019 0.00000 -0.03806 -0.03797 5.26257 R10 4.75845 -0.00075 0.00000 -0.07951 -0.07950 4.67895 R11 2.03324 -0.00002 0.00000 -0.00011 -0.00011 2.03312 R12 2.61808 0.00061 0.00000 0.00435 0.00431 2.62239 R13 5.14302 -0.00068 0.00000 -0.05905 -0.05906 5.08396 R14 5.30064 -0.00019 0.00000 -0.03811 -0.03803 5.26261 R15 5.14272 -0.00067 0.00000 -0.05885 -0.05886 5.08385 R16 5.29972 -0.00018 0.00000 -0.03751 -0.03743 5.26229 R17 2.03250 0.00019 0.00000 0.00069 0.00068 2.03318 R18 2.02945 0.00019 0.00000 0.00049 0.00048 2.02994 R19 5.14265 -0.00067 0.00000 -0.05879 -0.05880 5.08384 R20 3.95959 -0.00149 0.00000 -0.09711 -0.09719 3.86240 R21 4.75794 -0.00074 0.00000 -0.07913 -0.07913 4.67881 R22 4.61741 -0.00071 0.00000 -0.06710 -0.06713 4.55028 R23 4.75762 -0.00073 0.00000 -0.07890 -0.07889 4.67873 R24 5.29945 -0.00018 0.00000 -0.03731 -0.03723 5.26223 R25 4.61715 -0.00070 0.00000 -0.06690 -0.06694 4.55021 R26 2.02948 0.00019 0.00000 0.00048 0.00047 2.02994 R27 2.03253 0.00018 0.00000 0.00067 0.00066 2.03319 R28 2.61812 0.00062 0.00000 0.00431 0.00428 2.62240 R29 2.03324 -0.00002 0.00000 -0.00012 -0.00012 2.03312 R30 2.61808 0.00061 0.00000 0.00434 0.00431 2.62239 R31 2.03252 0.00018 0.00000 0.00067 0.00066 2.03319 R32 2.02946 0.00019 0.00000 0.00048 0.00048 2.02994 A1 1.99522 -0.00003 0.00000 -0.00556 -0.00569 1.98953 A2 2.08128 -0.00013 0.00000 -0.00417 -0.00433 2.07694 A3 2.08442 -0.00020 0.00000 -0.00467 -0.00478 2.07964 A4 2.06227 -0.00001 0.00000 0.00040 0.00034 2.06261 A5 2.11482 -0.00005 0.00000 -0.00753 -0.00767 2.10715 A6 2.06219 0.00000 0.00000 0.00045 0.00039 2.06258 A7 2.08453 -0.00020 0.00000 -0.00475 -0.00487 2.07967 A8 2.08138 -0.00014 0.00000 -0.00425 -0.00441 2.07697 A9 1.99536 -0.00003 0.00000 -0.00564 -0.00578 1.98957 A10 1.99522 -0.00002 0.00000 -0.00555 -0.00569 1.98953 A11 2.08138 -0.00014 0.00000 -0.00424 -0.00441 2.07698 A12 2.08448 -0.00020 0.00000 -0.00471 -0.00482 2.07965 A13 2.06223 -0.00001 0.00000 0.00043 0.00037 2.06260 A14 2.11481 -0.00004 0.00000 -0.00752 -0.00767 2.10715 A15 2.06222 -0.00001 0.00000 0.00043 0.00037 2.06260 A16 2.08450 -0.00020 0.00000 -0.00473 -0.00484 2.07966 A17 2.08128 -0.00013 0.00000 -0.00417 -0.00434 2.07694 A18 1.99534 -0.00003 0.00000 -0.00563 -0.00577 1.98957 D1 2.89298 -0.00038 0.00000 -0.01465 -0.01460 2.87838 D2 -0.56839 -0.00058 0.00000 -0.03812 -0.03802 -0.60641 D3 0.29123 0.00037 0.00000 0.01627 0.01621 0.30744 D4 3.11304 0.00016 0.00000 -0.00720 -0.00721 3.10584 D5 -3.11274 -0.00017 0.00000 0.00696 0.00697 -3.10577 D6 0.56793 0.00059 0.00000 0.03844 0.03833 0.60626 D7 -0.29091 -0.00038 0.00000 -0.01652 -0.01646 -0.30737 D8 -2.89343 0.00038 0.00000 0.01496 0.01490 -2.87852 D9 2.89310 -0.00038 0.00000 -0.01474 -0.01468 2.87842 D10 -0.56832 -0.00059 0.00000 -0.03818 -0.03807 -0.60639 D11 0.29101 0.00037 0.00000 0.01644 0.01637 0.30738 D12 3.11278 0.00017 0.00000 -0.00700 -0.00701 3.10576 D13 -3.11299 -0.00016 0.00000 0.00714 0.00715 -3.10585 D14 0.56799 0.00059 0.00000 0.03839 0.03829 0.60627 D15 -0.29123 -0.00037 0.00000 -0.01630 -0.01624 -0.30747 D16 -2.89343 0.00038 0.00000 0.01495 0.01490 -2.87853 Item Value Threshold Converged? Maximum Force 0.001491 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.047697 0.001800 NO RMS Displacement 0.016991 0.001200 NO Predicted change in Energy=-7.505738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994622 1.205577 0.238073 2 1 0 -0.857421 1.276619 1.301106 3 1 0 -1.306266 2.125266 -0.225240 4 6 0 -1.409908 -0.000903 -0.307548 5 1 0 -1.779162 -0.001178 -1.318079 6 6 0 -0.993045 -1.206813 0.238113 7 1 0 -1.303416 -2.126934 -0.225174 8 1 0 -0.855612 -1.277628 1.301125 9 6 0 0.993064 1.206862 -0.238019 10 1 0 0.855766 1.277803 -1.301044 11 1 0 1.303451 2.126934 0.225367 12 6 0 1.409887 0.000894 0.307557 13 1 0 1.779104 0.001064 1.318102 14 6 0 0.994581 -1.205525 -0.238165 15 1 0 1.306184 -2.125268 0.225055 16 1 0 0.857280 -1.276440 -1.301189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074202 0.000000 3 H 1.075922 1.803162 0.000000 4 C 1.387717 2.127222 2.130285 0.000000 5 H 2.119757 3.056551 2.437149 1.075882 0.000000 6 C 2.412390 2.704770 3.378691 1.387710 2.119733 7 H 3.378695 3.756677 4.252201 2.130290 2.437132 8 H 2.704757 2.554248 3.756670 2.127228 3.056550 9 C 2.043908 2.407918 2.475994 2.690317 3.211094 10 H 2.407911 3.115477 2.559284 2.784853 2.928981 11 H 2.475925 2.559223 2.648334 3.489127 4.051369 12 C 2.690307 2.784834 3.489171 2.886105 3.579488 13 H 3.211055 2.928925 4.051376 3.579461 4.428399 14 C 3.161826 3.458368 4.048238 2.690259 3.210968 15 H 4.048260 4.172759 5.009461 3.489090 4.051220 16 H 3.458219 4.028679 4.172553 2.784682 2.928720 6 7 8 9 10 6 C 0.000000 7 H 1.075913 0.000000 8 H 1.074195 1.803174 0.000000 9 C 3.161828 4.048232 3.458216 0.000000 10 H 3.458384 4.172745 4.028688 1.074200 0.000000 11 H 4.048200 5.009405 4.172511 1.075918 1.803157 12 C 2.690253 3.489050 2.784651 1.387715 2.127239 13 H 3.210943 4.051174 2.928664 2.119746 3.056558 14 C 2.043894 2.475875 2.407867 2.412387 2.704792 15 H 2.475921 2.648155 2.559254 3.378694 3.756694 16 H 2.407904 2.559249 3.115451 2.704728 2.554243 11 12 13 14 15 11 H 0.000000 12 C 2.130288 0.000000 13 H 2.437138 1.075882 0.000000 14 C 3.378689 1.387710 2.119740 0.000000 15 H 4.252203 2.130288 2.437149 1.075917 0.000000 16 H 3.756647 2.127210 3.056544 1.074198 1.803177 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 -0.989357 1.206154 0.256271 2 1 0 -0.832596 1.277142 1.316600 3 1 0 -1.308921 2.126016 -0.201267 4 6 0 -1.415316 -0.000094 -0.281580 5 1 0 -1.803084 -0.000175 -1.285152 6 6 0 -0.989206 -1.206236 0.256369 7 1 0 -1.308585 -2.126185 -0.201102 8 1 0 -0.832297 -1.277106 1.316677 9 6 0 0.989242 1.206251 -0.256280 10 1 0 0.832468 1.277246 -1.316604 11 1 0 1.308639 2.126150 0.201289 12 6 0 1.415311 0.000050 0.281585 13 1 0 1.803042 0.000026 1.285172 14 6 0 0.989329 -1.206136 -0.256367 15 1 0 1.308851 -2.126053 0.201079 16 1 0 0.832468 -1.276996 -1.316685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5879650 3.9843749 2.4538473 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 231.2469518958 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) = -231.619241087 A.U. after 10 cycles Convg = 0.7501D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001705433 0.000298201 -0.000236233 2 1 0.000033344 0.000016668 -0.000126743 3 1 0.000126824 -0.000093240 0.000044975 4 6 -0.000198086 -0.000001956 -0.000234768 5 1 -0.000003248 0.000001716 -0.000001507 6 6 0.001715535 -0.000293419 -0.000242956 7 1 0.000117168 0.000089254 0.000046129 8 1 0.000026805 -0.000018263 -0.000122604 9 6 -0.001715903 0.000300116 0.000239286 10 1 -0.000031322 0.000014389 0.000125408 11 1 -0.000120415 -0.000091913 -0.000045063 12 6 0.000198307 0.000001453 0.000235621 13 1 0.000004209 0.000000210 0.000000921 14 6 -0.001706169 -0.000294050 0.000238539 15 1 -0.000122644 0.000090827 -0.000045604 16 1 -0.000029838 -0.000019993 0.000124598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715903 RMS 0.000513260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000539199 RMS 0.000183916 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04071 0.00749 0.00958 0.01018 0.01188 Eigenvalues --- 0.01599 0.02181 0.02263 0.02535 0.02774 Eigenvalues --- 0.02885 0.03081 0.03646 0.03671 0.03776 Eigenvalues --- 0.04142 0.08764 0.11209 0.11951 0.12366 Eigenvalues --- 0.12400 0.12446 0.13152 0.13191 0.15926 Eigenvalues --- 0.15937 0.17942 0.21666 0.32387 0.36029 Eigenvalues --- 0.36423 0.36976 0.37097 0.38072 0.38791 Eigenvalues --- 0.39031 0.39439 0.39932 0.40519 0.49159 Eigenvalues --- 0.52171 0.525051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00888 0.01188 0.12674 -0.37812 -0.10091 R6 R7 R8 R9 R10 1 -0.20680 -0.14157 -0.10086 0.04784 -0.20709 R11 R12 R13 R14 R15 1 0.00000 -0.12664 -0.14150 0.04785 0.14156 R16 R17 R18 R19 R20 1 -0.04769 -0.01181 -0.00885 0.14155 0.37813 R21 R22 R23 R24 R25 1 0.20688 0.10109 0.20671 -0.04773 0.10106 R26 R27 R28 R29 R30 1 0.00886 0.01183 0.12673 0.00000 -0.12663 R31 R32 A1 A2 A3 1 -0.01185 -0.00887 -0.02068 -0.06403 -0.05780 A4 A5 A6 A7 A8 1 -0.01945 -0.00006 0.01950 0.05786 0.06401 A9 A10 A11 A12 A13 1 0.02067 -0.02066 -0.06403 -0.05785 -0.01948 A14 A15 A16 A17 A18 1 0.00002 0.01948 0.05780 0.06400 0.02070 D1 D2 D3 D4 D5 1 -0.11776 -0.11405 0.15899 0.16270 0.16286 D6 D7 D8 D9 D10 1 -0.11408 0.15911 -0.11782 -0.11786 -0.11407 D11 D12 D13 D14 D15 1 0.15903 0.16282 0.16279 -0.11400 0.15913 D16 1 -0.11767 RFO step: Lambda0=1.103110658D-13 Lambda=-1.74535168D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00825311 RMS(Int)= 0.00003500 Iteration 2 RMS(Cart)= 0.00002735 RMS(Int)= 0.00002164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02995 0.00001 0.00000 0.00008 0.00008 2.03003 R2 2.03320 0.00003 0.00000 0.00016 0.00016 2.03336 R3 2.62241 0.00040 0.00000 0.00280 0.00279 2.62520 R4 3.86243 -0.00054 0.00000 -0.04809 -0.04811 3.81432 R5 4.55029 -0.00023 0.00000 -0.03254 -0.03255 4.51775 R6 4.67882 -0.00028 0.00000 -0.03895 -0.03895 4.63987 R7 5.08394 -0.00018 0.00000 -0.02823 -0.02823 5.05571 R8 4.55031 -0.00023 0.00000 -0.03255 -0.03256 4.51775 R9 5.26257 -0.00003 0.00000 -0.01725 -0.01723 5.24534 R10 4.67895 -0.00029 0.00000 -0.03908 -0.03908 4.63987 R11 2.03312 0.00000 0.00000 -0.00006 -0.00006 2.03306 R12 2.62239 0.00040 0.00000 0.00282 0.00281 2.62520 R13 5.08396 -0.00018 0.00000 -0.02825 -0.02825 5.05571 R14 5.26261 -0.00003 0.00000 -0.01729 -0.01726 5.24534 R15 5.08385 -0.00018 0.00000 -0.02813 -0.02814 5.05572 R16 5.26229 -0.00002 0.00000 -0.01695 -0.01693 5.24536 R17 2.03318 0.00003 0.00000 0.00018 0.00018 2.03336 R18 2.02994 0.00001 0.00000 0.00009 0.00009 2.03003 R19 5.08384 -0.00017 0.00000 -0.02812 -0.02812 5.05572 R20 3.86240 -0.00054 0.00000 -0.04806 -0.04808 3.81432 R21 4.67881 -0.00028 0.00000 -0.03894 -0.03894 4.63988 R22 4.55028 -0.00024 0.00000 -0.03252 -0.03253 4.51775 R23 4.67873 -0.00028 0.00000 -0.03884 -0.03884 4.63988 R24 5.26223 -0.00002 0.00000 -0.01689 -0.01686 5.24537 R25 4.55021 -0.00023 0.00000 -0.03245 -0.03246 4.51775 R26 2.02994 0.00001 0.00000 0.00008 0.00008 2.03003 R27 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R28 2.62240 0.00040 0.00000 0.00281 0.00280 2.62520 R29 2.03312 0.00000 0.00000 -0.00006 -0.00006 2.03306 R30 2.62239 0.00040 0.00000 0.00282 0.00281 2.62520 R31 2.03319 0.00003 0.00000 0.00017 0.00017 2.03336 R32 2.02994 0.00001 0.00000 0.00009 0.00009 2.03003 A1 1.98953 -0.00002 0.00000 -0.00308 -0.00312 1.98641 A2 2.07694 -0.00004 0.00000 -0.00229 -0.00234 2.07461 A3 2.07964 -0.00008 0.00000 -0.00260 -0.00263 2.07700 A4 2.06261 0.00001 0.00000 0.00023 0.00021 2.06283 A5 2.10715 -0.00003 0.00000 -0.00422 -0.00425 2.10289 A6 2.06258 0.00001 0.00000 0.00026 0.00024 2.06283 A7 2.07967 -0.00008 0.00000 -0.00263 -0.00267 2.07700 A8 2.07697 -0.00005 0.00000 -0.00232 -0.00237 2.07460 A9 1.98957 -0.00002 0.00000 -0.00312 -0.00316 1.98641 A10 1.98953 -0.00002 0.00000 -0.00308 -0.00312 1.98641 A11 2.07698 -0.00005 0.00000 -0.00233 -0.00237 2.07461 A12 2.07965 -0.00008 0.00000 -0.00262 -0.00265 2.07700 A13 2.06260 0.00001 0.00000 0.00025 0.00023 2.06283 A14 2.10715 -0.00003 0.00000 -0.00421 -0.00425 2.10289 A15 2.06260 0.00001 0.00000 0.00025 0.00023 2.06283 A16 2.07966 -0.00008 0.00000 -0.00263 -0.00266 2.07700 A17 2.07694 -0.00004 0.00000 -0.00229 -0.00234 2.07460 A18 1.98957 -0.00002 0.00000 -0.00312 -0.00316 1.98641 D1 2.87838 -0.00014 0.00000 -0.00760 -0.00759 2.87079 D2 -0.60641 -0.00017 0.00000 -0.01968 -0.01966 -0.62606 D3 0.30744 0.00013 0.00000 0.00849 0.00848 0.31592 D4 3.10584 0.00010 0.00000 -0.00359 -0.00359 3.10225 D5 -3.10577 -0.00011 0.00000 0.00352 0.00352 -3.10225 D6 0.60626 0.00017 0.00000 0.01984 0.01981 0.62607 D7 -0.30737 -0.00014 0.00000 -0.00857 -0.00855 -0.31592 D8 -2.87852 0.00014 0.00000 0.00775 0.00774 -2.87078 D9 2.87842 -0.00014 0.00000 -0.00764 -0.00762 2.87079 D10 -0.60639 -0.00017 0.00000 -0.01970 -0.01967 -0.62606 D11 0.30738 0.00014 0.00000 0.00856 0.00854 0.31592 D12 3.10576 0.00011 0.00000 -0.00351 -0.00351 3.10225 D13 -3.10585 -0.00011 0.00000 0.00359 0.00360 -3.10225 D14 0.60627 0.00017 0.00000 0.01983 0.01980 0.62607 D15 -0.30747 -0.00014 0.00000 -0.00847 -0.00845 -0.31592 D16 -2.87853 0.00014 0.00000 0.00776 0.00775 -2.87079 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.023615 0.001800 NO RMS Displacement 0.008259 0.001200 NO Predicted change in Energy=-8.915185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982151 1.205394 0.235554 2 1 0 -0.851024 1.277310 1.299337 3 1 0 -1.296597 2.124833 -0.226560 4 6 0 -1.405670 -0.000883 -0.307942 5 1 0 -1.775883 -0.001094 -1.318087 6 6 0 -0.980585 -1.206643 0.235484 7 1 0 -1.293843 -2.126459 -0.226684 8 1 0 -0.849374 -1.278451 1.299264 9 6 0 0.980568 1.206682 -0.235483 10 1 0 0.849347 1.278485 -1.299262 11 1 0 1.293822 2.126503 0.226680 12 6 0 1.405654 0.000927 0.307947 13 1 0 1.775867 0.001143 1.318092 14 6 0 0.982136 -1.205354 -0.235543 15 1 0 1.296586 -2.124789 0.226574 16 1 0 0.851015 -1.277276 -1.299327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.076008 1.801442 0.000000 4 C 1.389194 2.127147 2.130068 0.000000 5 H 2.121185 3.056238 2.437358 1.075849 0.000000 6 C 2.412037 2.705290 3.378176 1.389195 2.121185 7 H 3.378175 3.756392 4.251293 2.130066 2.437355 8 H 2.705291 2.555762 3.756393 2.127147 3.056237 9 C 2.018451 2.390688 2.455312 2.675368 3.198245 10 H 2.390688 3.105476 2.544027 2.775717 2.920533 11 H 2.455316 2.544030 2.629772 3.478340 4.041789 12 C 2.675368 2.775717 3.478338 2.877996 3.572977 13 H 3.198245 2.920533 4.041787 3.572977 4.423163 14 C 3.145165 3.446731 4.035201 2.675371 3.198251 15 H 4.035201 4.163812 4.998922 3.478343 4.041797 16 H 3.446739 4.021928 4.163821 2.775725 2.920544 6 7 8 9 10 6 C 0.000000 7 H 1.076008 0.000000 8 H 1.074244 1.801440 0.000000 9 C 3.145166 4.035202 3.446741 0.000000 10 H 3.446732 4.163813 4.021930 1.074244 0.000000 11 H 4.035203 4.998924 4.163825 1.076008 1.801441 12 C 2.675371 3.478345 2.775728 1.389194 2.127147 13 H 3.198252 4.041800 2.920549 2.121184 3.056237 14 C 2.018451 2.455319 2.390691 2.412037 2.705289 15 H 2.455317 2.629785 2.544031 3.378175 3.756392 16 H 2.390689 2.544030 3.105478 2.705290 2.555762 11 12 13 14 15 11 H 0.000000 12 C 2.130067 0.000000 13 H 2.437356 1.075849 0.000000 14 C 3.378176 1.389195 2.121185 0.000000 15 H 4.251293 2.130067 2.437356 1.076008 0.000000 16 H 3.756393 2.127147 3.056237 1.074244 1.801441 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 0.975997 -1.206025 0.256803 2 1 0 0.821721 -1.277884 1.317481 3 1 0 1.299814 -2.125658 -0.198401 4 6 0 1.412026 -0.000012 -0.277304 5 1 0 1.804118 -0.000017 -1.279160 6 6 0 0.976017 1.206012 0.256798 7 1 0 1.299854 2.125635 -0.198410 8 1 0 0.821751 1.277879 1.317476 9 6 0 -0.976015 -1.206011 -0.256803 10 1 0 -0.821740 -1.277871 -1.317480 11 1 0 -1.299850 -2.125638 0.198401 12 6 0 -1.412027 0.000009 0.277304 13 1 0 -1.804118 0.000010 1.279160 14 6 0 -0.975998 1.206026 -0.256798 15 1 0 -1.299819 2.125655 0.198410 16 1 0 -0.821728 1.277890 -1.317476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918487 4.0386726 2.4736986 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 231.8249772657 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) = -231.619321677 A.U. after 11 cycles Convg = 0.8592D-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 -0.000085353 0.000128114 0.000087165 2 1 -0.000032131 0.000012992 0.000011148 3 1 -0.000026767 -0.000002656 0.000015871 4 6 -0.000131597 -0.000000174 -0.000114303 5 1 -0.000004396 0.000000071 -0.000003103 6 6 -0.000085279 -0.000127799 0.000087048 7 1 -0.000026208 0.000002408 0.000015724 8 1 -0.000031666 -0.000013016 0.000011425 9 6 0.000085743 0.000128064 -0.000087082 10 1 0.000031989 0.000013080 -0.000011345 11 1 0.000026412 -0.000002595 -0.000015848 12 6 0.000131465 -0.000000041 0.000114458 13 1 0.000004450 -0.000000025 0.000003066 14 6 0.000084899 -0.000127886 -0.000087258 15 1 0.000026480 0.000002427 -0.000015693 16 1 0.000031957 -0.000012965 -0.000011272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131597 RMS 0.000063723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115303 RMS 0.000034850 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04069 0.00847 0.00958 0.01018 0.01188 Eigenvalues --- 0.01598 0.02180 0.02263 0.02534 0.02773 Eigenvalues --- 0.02884 0.03080 0.03646 0.03668 0.03775 Eigenvalues --- 0.04142 0.08759 0.11200 0.11938 0.12363 Eigenvalues --- 0.12392 0.12441 0.13135 0.13186 0.15919 Eigenvalues --- 0.15931 0.17939 0.21665 0.32381 0.36024 Eigenvalues --- 0.36414 0.36980 0.37085 0.38067 0.38789 Eigenvalues --- 0.39031 0.39436 0.39926 0.40516 0.49154 Eigenvalues --- 0.52221 0.524961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00887 0.01174 0.12677 -0.37854 -0.10090 R6 R7 R8 R9 R10 1 -0.20657 -0.14175 -0.10085 0.04780 -0.20686 R11 R12 R13 R14 R15 1 0.00000 -0.12667 -0.14168 0.04781 0.14174 R16 R17 R18 R19 R20 1 -0.04765 -0.01166 -0.00884 0.14173 0.37856 R21 R22 R23 R24 R25 1 0.20667 0.10110 0.20650 -0.04769 0.10106 R26 R27 R28 R29 R30 1 0.00884 0.01169 0.12677 0.00000 -0.12667 R31 R32 A1 A2 A3 1 -0.01170 -0.00886 -0.02227 -0.06542 -0.05906 A4 A5 A6 A7 A8 1 -0.01940 -0.00006 0.01945 0.05914 0.06542 A9 A10 A11 A12 A13 1 0.02228 -0.02227 -0.06543 -0.05913 -0.01943 A14 A15 A16 A17 A18 1 0.00002 0.01943 0.05907 0.06539 0.02230 D1 D2 D3 D4 D5 1 -0.11746 -0.11362 0.15838 0.16223 0.16238 D6 D7 D8 D9 D10 1 -0.11364 0.15850 -0.11752 -0.11756 -0.11364 D11 D12 D13 D14 D15 1 0.15842 0.16235 0.16232 -0.11357 0.15852 D16 1 -0.11737 RFO step: Lambda0=3.309678920D-13 Lambda=-1.63403094D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082658 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 -0.00002 0.00000 -0.00001 -0.00001 2.03001 R2 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R3 2.62520 0.00012 0.00000 0.00010 0.00010 2.62529 R4 3.81432 0.00001 0.00000 0.00389 0.00389 3.81821 R5 4.51775 0.00002 0.00000 0.00308 0.00308 4.52082 R6 4.63987 0.00002 0.00000 0.00358 0.00358 4.64345 R7 5.05571 0.00005 0.00000 0.00268 0.00268 5.05840 R8 4.51775 0.00002 0.00000 0.00308 0.00308 4.52082 R9 5.24534 0.00004 0.00000 0.00225 0.00225 5.24760 R10 4.63987 0.00002 0.00000 0.00358 0.00358 4.64345 R11 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62520 0.00012 0.00000 0.00009 0.00009 2.62529 R13 5.05571 0.00005 0.00000 0.00269 0.00269 5.05840 R14 5.24534 0.00004 0.00000 0.00225 0.00225 5.24760 R15 5.05572 0.00005 0.00000 0.00268 0.00268 5.05840 R16 5.24536 0.00004 0.00000 0.00224 0.00224 5.24760 R17 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R18 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R19 5.05572 0.00005 0.00000 0.00268 0.00268 5.05840 R20 3.81432 0.00001 0.00000 0.00389 0.00389 3.81821 R21 4.63988 0.00002 0.00000 0.00357 0.00357 4.64345 R22 4.51775 0.00002 0.00000 0.00307 0.00307 4.52082 R23 4.63988 0.00001 0.00000 0.00357 0.00357 4.64345 R24 5.24537 0.00004 0.00000 0.00224 0.00224 5.24760 R25 4.51775 0.00002 0.00000 0.00307 0.00307 4.52082 R26 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R27 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R28 2.62520 0.00012 0.00000 0.00010 0.00010 2.62529 R29 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R30 2.62520 0.00012 0.00000 0.00009 0.00009 2.62529 R31 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R32 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03001 A1 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A2 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A3 2.07700 0.00000 0.00000 0.00006 0.00006 2.07707 A4 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A5 2.10289 0.00000 0.00000 0.00028 0.00028 2.10317 A6 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A7 2.07700 0.00000 0.00000 0.00007 0.00007 2.07707 A8 2.07460 0.00000 0.00000 0.00014 0.00014 2.07475 A9 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A10 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A11 2.07461 0.00000 0.00000 0.00014 0.00014 2.07475 A12 2.07700 0.00000 0.00000 0.00006 0.00006 2.07707 A13 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A14 2.10289 0.00000 0.00000 0.00028 0.00028 2.10317 A15 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A16 2.07700 0.00000 0.00000 0.00006 0.00006 2.07707 A17 2.07460 0.00000 0.00000 0.00014 0.00014 2.07475 A18 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 D1 2.87079 0.00000 0.00000 0.00025 0.00025 2.87105 D2 -0.62606 0.00003 0.00000 0.00107 0.00107 -0.62499 D3 0.31592 0.00000 0.00000 -0.00036 -0.00036 0.31556 D4 3.10225 0.00003 0.00000 0.00046 0.00046 3.10270 D5 -3.10225 -0.00003 0.00000 -0.00045 -0.00045 -3.10270 D6 0.62607 -0.00003 0.00000 -0.00108 -0.00108 0.62499 D7 -0.31592 0.00000 0.00000 0.00036 0.00036 -0.31556 D8 -2.87078 0.00000 0.00000 -0.00026 -0.00026 -2.87105 D9 2.87079 0.00000 0.00000 0.00025 0.00025 2.87105 D10 -0.62606 0.00003 0.00000 0.00107 0.00107 -0.62499 D11 0.31592 0.00000 0.00000 -0.00036 -0.00036 0.31556 D12 3.10225 0.00003 0.00000 0.00045 0.00045 3.10270 D13 -3.10225 -0.00003 0.00000 -0.00045 -0.00045 -3.10270 D14 0.62607 -0.00003 0.00000 -0.00107 -0.00108 0.62499 D15 -0.31592 0.00000 0.00000 0.00036 0.00036 -0.31556 D16 -2.87079 0.00000 0.00000 -0.00026 -0.00026 -2.87105 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001994 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-8.170157D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983158 1.205533 0.235765 2 1 0 -0.851816 1.277432 1.299515 3 1 0 -1.297652 2.124923 -0.226375 4 6 0 -1.406191 -0.000884 -0.307928 5 1 0 -1.776380 -0.001097 -1.318083 6 6 0 -0.981592 -1.206781 0.235698 7 1 0 -1.294893 -2.126553 -0.226493 8 1 0 -0.850159 -1.278569 1.299444 9 6 0 0.981575 1.206822 -0.235694 10 1 0 0.850140 1.278608 -1.299440 11 1 0 1.294875 2.126595 0.226495 12 6 0 1.406175 0.000926 0.307933 13 1 0 1.776363 0.001140 1.318089 14 6 0 0.983142 -1.205492 -0.235758 15 1 0 1.297637 -2.124881 0.226383 16 1 0 0.851801 -1.277393 -1.299508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074237 0.000000 3 H 1.075991 1.801485 0.000000 4 C 1.389245 2.127274 2.130138 0.000000 5 H 2.121226 3.056350 2.437410 1.075850 0.000000 6 C 2.412315 2.705525 3.378411 1.389245 2.121226 7 H 3.378410 3.756611 4.251477 2.130138 2.437409 8 H 2.705525 2.556001 3.756612 2.127274 3.056349 9 C 2.020508 2.392316 2.457208 2.676789 3.199523 10 H 2.392316 3.106642 2.545728 2.776910 2.921745 11 H 2.457209 2.545729 2.631785 3.479588 4.042944 12 C 2.676789 2.776909 3.479588 2.879009 3.573876 13 H 3.199523 2.921745 4.042944 3.573875 4.423956 14 C 3.146699 3.448050 4.036555 2.676790 3.199524 15 H 4.036555 4.165032 5.000135 3.479589 4.042946 16 H 3.448052 4.022979 4.165035 2.776911 2.921748 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074237 1.801485 0.000000 9 C 3.146699 4.036555 3.448052 0.000000 10 H 3.448050 4.165033 4.022980 1.074237 0.000000 11 H 4.036556 5.000136 4.165036 1.075991 1.801485 12 C 2.676790 3.479589 2.776912 1.389245 2.127274 13 H 3.199525 4.042947 2.921749 2.121226 3.056349 14 C 2.020507 2.457210 2.392316 2.412315 2.705525 15 H 2.457209 2.631788 2.545727 3.378410 3.756611 16 H 2.392315 2.545727 3.106641 2.705525 2.556001 11 12 13 14 15 11 H 0.000000 12 C 2.130138 0.000000 13 H 2.437409 1.075850 0.000000 14 C 3.378410 1.389245 2.121226 0.000000 15 H 4.251477 2.130138 2.437410 1.075991 0.000000 16 H 3.756611 2.127274 3.056349 1.074237 1.801485 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 0.977078 -1.206160 0.256759 2 1 0 0.822889 -1.278002 1.317442 3 1 0 1.300819 -2.125742 -0.198562 4 6 0 1.412468 -0.000004 -0.277680 5 1 0 1.804251 -0.000006 -1.279658 6 6 0 0.977085 1.206155 0.256757 7 1 0 1.300832 2.125734 -0.198566 8 1 0 0.822899 1.278000 1.317440 9 6 0 -0.977085 -1.206155 -0.256759 10 1 0 -0.822897 -1.277997 -1.317442 11 1 0 -1.300832 -2.125735 0.198562 12 6 0 -1.412468 0.000003 0.277680 13 1 0 -1.804251 0.000004 1.279658 14 6 0 -0.977078 1.206160 -0.256757 15 1 0 -1.300820 2.125742 0.198566 16 1 0 -0.822891 1.278004 -1.317440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907918 4.0336398 2.4716595 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 231.7603109398 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) = -231.619322475 A.U. after 8 cycles Convg = 0.2065D-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 0.000005939 0.000015055 0.000003099 2 1 0.000002760 0.000001081 0.000002381 3 1 0.000002369 0.000001525 0.000000576 4 6 -0.000008923 0.000000073 -0.000016882 5 1 -0.000000817 0.000000024 -0.000000434 6 6 0.000005883 -0.000015029 0.000003160 7 1 0.000002507 -0.000001562 0.000000574 8 1 0.000002826 -0.000001085 0.000002462 9 6 -0.000005817 0.000014981 -0.000003072 10 1 -0.000002805 0.000001099 -0.000002445 11 1 -0.000002470 0.000001551 -0.000000571 12 6 0.000008908 0.000000027 0.000016924 13 1 0.000000829 -0.000000001 0.000000424 14 6 -0.000006007 -0.000015108 -0.000003230 15 1 -0.000002422 -0.000001551 -0.000000565 16 1 -0.000002760 -0.000001079 -0.000002403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016924 RMS 0.000006309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017288 RMS 0.000004846 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04069 0.00888 0.00958 0.01018 0.01188 Eigenvalues --- 0.01598 0.02181 0.02263 0.02535 0.02773 Eigenvalues --- 0.02884 0.03080 0.03646 0.03669 0.03775 Eigenvalues --- 0.04141 0.08759 0.11199 0.11939 0.12363 Eigenvalues --- 0.12393 0.12441 0.13136 0.13186 0.15919 Eigenvalues --- 0.15931 0.17939 0.21663 0.32381 0.36025 Eigenvalues --- 0.36414 0.36977 0.37086 0.38067 0.38790 Eigenvalues --- 0.39031 0.39436 0.39926 0.40516 0.49155 Eigenvalues --- 0.52202 0.524971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00887 -0.01174 -0.12678 0.37852 0.10092 R6 R7 R8 R9 R10 1 0.20660 0.14175 0.10087 -0.04779 0.20688 R11 R12 R13 R14 R15 1 0.00000 0.12667 0.14168 -0.04780 -0.14172 R16 R17 R18 R19 R20 1 0.04765 0.01167 0.00884 -0.14171 -0.37851 R21 R22 R23 R24 R25 1 -0.20666 -0.10109 -0.20649 0.04769 -0.10105 R26 R27 R28 R29 R30 1 -0.00885 -0.01169 -0.12677 0.00000 0.12667 R31 R32 A1 A2 A3 1 0.01171 0.00886 0.02221 0.06536 0.05902 A4 A5 A6 A7 A8 1 0.01940 0.00006 -0.01945 -0.05909 -0.06536 A9 A10 A11 A12 A13 1 -0.02222 0.02221 0.06537 0.05908 0.01943 A14 A15 A16 A17 A18 1 -0.00002 -0.01943 -0.05903 -0.06534 -0.02224 D1 D2 D3 D4 D5 1 0.11748 0.11365 -0.15841 -0.16224 -0.16240 D6 D7 D8 D9 D10 1 0.11366 -0.15853 0.11754 0.11758 0.11367 D11 D12 D13 D14 D15 1 -0.15845 -0.16236 -0.16234 0.11359 -0.15855 D16 1 0.11738 RFO step: Lambda0=2.773475893D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R4 3.81821 -0.00001 0.00000 -0.00013 -0.00013 3.81808 R5 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R6 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R7 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05835 R8 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R9 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R10 4.64345 0.00000 0.00000 -0.00013 -0.00013 4.64332 R11 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R13 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05835 R14 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R15 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05835 R16 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R18 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R19 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05835 R20 3.81821 -0.00001 0.00000 -0.00013 -0.00013 3.81808 R21 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R22 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R23 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64332 R24 5.24760 0.00000 0.00000 -0.00008 -0.00008 5.24753 R25 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R26 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R27 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R28 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R29 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R30 2.62529 0.00002 0.00000 0.00004 0.00004 2.62533 R31 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R32 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A2 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A3 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A4 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A5 2.10317 0.00000 0.00000 -0.00002 -0.00002 2.10315 A6 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A7 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A8 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A9 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A10 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A11 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A12 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A13 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A14 2.10317 0.00000 0.00000 -0.00002 -0.00002 2.10315 A15 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A16 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A17 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A18 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 2.87105 0.00000 0.00000 -0.00001 -0.00001 2.87104 D2 -0.62499 0.00000 0.00000 -0.00003 -0.00003 -0.62502 D3 0.31556 0.00000 0.00000 0.00000 0.00000 0.31555 D4 3.10270 0.00000 0.00000 -0.00003 -0.00003 3.10268 D5 -3.10270 0.00000 0.00000 0.00003 0.00003 -3.10268 D6 0.62499 0.00000 0.00000 0.00003 0.00003 0.62502 D7 -0.31556 0.00000 0.00000 0.00001 0.00001 -0.31555 D8 -2.87105 0.00000 0.00000 0.00001 0.00001 -2.87104 D9 2.87105 0.00000 0.00000 -0.00001 -0.00001 2.87104 D10 -0.62499 0.00000 0.00000 -0.00003 -0.00003 -0.62502 D11 0.31556 0.00000 0.00000 -0.00001 -0.00001 0.31555 D12 3.10270 0.00000 0.00000 -0.00003 -0.00003 3.10268 D13 -3.10270 0.00000 0.00000 0.00003 0.00003 -3.10268 D14 0.62499 0.00000 0.00000 0.00003 0.00003 0.62502 D15 -0.31556 0.00000 0.00000 0.00001 0.00001 -0.31555 D16 -2.87105 0.00000 0.00000 0.00001 0.00001 -2.87104 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-2.694254D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3923 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3923 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7769 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4572 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7769 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7769 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4572 -DE/DX = 0.0 ! ! R22 R(6,16) 2.3923 -DE/DX = 0.0 ! ! R23 R(7,14) 2.4572 -DE/DX = 0.0 ! ! R24 R(8,12) 2.7769 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R27 R(9,11) 1.076 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8194 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8744 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0072 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1908 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5028 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1908 -DE/DX = 0.0 ! ! A7 A(4,6,7) 119.0071 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.8743 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8194 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8194 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8743 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0071 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1908 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.5028 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1908 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0072 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8743 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8194 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4989 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8095 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0802 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7718 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -177.7719 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 35.8096 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -18.0802 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -164.4988 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 164.4989 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -35.8095 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 18.0802 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 177.7719 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) -177.7718 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) 35.8095 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -18.0802 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -164.4988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983158 1.205533 0.235765 2 1 0 -0.851816 1.277432 1.299515 3 1 0 -1.297652 2.124923 -0.226375 4 6 0 -1.406191 -0.000884 -0.307928 5 1 0 -1.776380 -0.001097 -1.318083 6 6 0 -0.981592 -1.206781 0.235698 7 1 0 -1.294893 -2.126553 -0.226493 8 1 0 -0.850159 -1.278569 1.299444 9 6 0 0.981575 1.206822 -0.235694 10 1 0 0.850140 1.278608 -1.299440 11 1 0 1.294875 2.126595 0.226495 12 6 0 1.406175 0.000926 0.307933 13 1 0 1.776363 0.001140 1.318089 14 6 0 0.983142 -1.205492 -0.235758 15 1 0 1.297637 -2.124881 0.226383 16 1 0 0.851801 -1.277393 -1.299508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074237 0.000000 3 H 1.075991 1.801485 0.000000 4 C 1.389245 2.127274 2.130138 0.000000 5 H 2.121226 3.056350 2.437410 1.075850 0.000000 6 C 2.412315 2.705525 3.378411 1.389245 2.121226 7 H 3.378410 3.756611 4.251477 2.130138 2.437409 8 H 2.705525 2.556001 3.756612 2.127274 3.056349 9 C 2.020508 2.392316 2.457208 2.676789 3.199523 10 H 2.392316 3.106642 2.545728 2.776910 2.921745 11 H 2.457209 2.545729 2.631785 3.479588 4.042944 12 C 2.676789 2.776909 3.479588 2.879009 3.573876 13 H 3.199523 2.921745 4.042944 3.573875 4.423956 14 C 3.146699 3.448050 4.036555 2.676790 3.199524 15 H 4.036555 4.165032 5.000135 3.479589 4.042946 16 H 3.448052 4.022979 4.165035 2.776911 2.921748 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074237 1.801485 0.000000 9 C 3.146699 4.036555 3.448052 0.000000 10 H 3.448050 4.165033 4.022980 1.074237 0.000000 11 H 4.036556 5.000136 4.165036 1.075991 1.801485 12 C 2.676790 3.479589 2.776912 1.389245 2.127274 13 H 3.199525 4.042947 2.921749 2.121226 3.056349 14 C 2.020507 2.457210 2.392316 2.412315 2.705525 15 H 2.457209 2.631788 2.545727 3.378410 3.756611 16 H 2.392315 2.545727 3.106641 2.705525 2.556001 11 12 13 14 15 11 H 0.000000 12 C 2.130138 0.000000 13 H 2.437409 1.075850 0.000000 14 C 3.378410 1.389245 2.121226 0.000000 15 H 4.251477 2.130138 2.437410 1.075991 0.000000 16 H 3.756611 2.127274 3.056349 1.074237 1.801485 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 0.977078 -1.206160 0.256759 2 1 0 0.822889 -1.278002 1.317442 3 1 0 1.300819 -2.125742 -0.198562 4 6 0 1.412468 -0.000004 -0.277680 5 1 0 1.804251 -0.000006 -1.279658 6 6 0 0.977085 1.206155 0.256757 7 1 0 1.300832 2.125734 -0.198566 8 1 0 0.822899 1.278000 1.317440 9 6 0 -0.977085 -1.206155 -0.256759 10 1 0 -0.822897 -1.277997 -1.317442 11 1 0 -1.300832 -2.125735 0.198562 12 6 0 -1.412468 0.000003 0.277680 13 1 0 -1.804251 0.000004 1.279658 14 6 0 -0.977078 1.206160 -0.256757 15 1 0 -1.300820 2.125742 0.198566 16 1 0 -0.822891 1.278004 -1.317440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907918 4.0336398 2.4716595 ********************************************************************** 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 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03226 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20676 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06960 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28953 1.29576 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61265 1.62741 1.67686 Alpha virt. eigenvalues -- 1.77719 1.95838 2.00061 2.28240 2.30808 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373115 0.397085 0.387646 0.438450 -0.042378 -0.112857 2 H 0.397085 0.474391 -0.024076 -0.049734 0.002274 0.000555 3 H 0.387646 -0.024076 0.471757 -0.044485 -0.002379 0.003386 4 C 0.438450 -0.049734 -0.044485 5.303757 0.407692 0.438450 5 H -0.042378 0.002274 -0.002379 0.407692 0.468731 -0.042378 6 C -0.112857 0.000555 0.003386 0.438450 -0.042378 5.373115 7 H 0.003386 -0.000042 -0.000062 -0.044485 -0.002379 0.387646 8 H 0.000555 0.001855 -0.000042 -0.049734 0.002274 0.397085 9 C 0.093322 -0.020998 -0.010547 -0.055803 0.000217 -0.018450 10 H -0.020998 0.000959 -0.000563 -0.006386 0.000398 0.000461 11 H -0.010547 -0.000563 -0.000292 0.001083 -0.000016 0.000187 12 C -0.055803 -0.006386 0.001083 -0.052659 0.000010 -0.055803 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C -0.018450 0.000461 0.000187 -0.055803 0.000217 0.093323 15 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010547 16 H 0.000461 -0.000005 -0.000011 -0.006386 0.000398 -0.020998 7 8 9 10 11 12 1 C 0.003386 0.000555 0.093322 -0.020998 -0.010547 -0.055803 2 H -0.000042 0.001855 -0.020998 0.000959 -0.000563 -0.006386 3 H -0.000062 -0.000042 -0.010547 -0.000563 -0.000292 0.001083 4 C -0.044485 -0.049734 -0.055803 -0.006386 0.001083 -0.052659 5 H -0.002379 0.002274 0.000217 0.000398 -0.000016 0.000010 6 C 0.387646 0.397085 -0.018450 0.000461 0.000187 -0.055803 7 H 0.471757 -0.024076 0.000187 -0.000011 0.000000 0.001083 8 H -0.024076 0.474392 0.000461 -0.000005 -0.000011 -0.006386 9 C 0.000187 0.000461 5.373115 0.397085 0.387646 0.438450 10 H -0.000011 -0.000005 0.397085 0.474391 -0.024076 -0.049734 11 H 0.000000 -0.000011 0.387646 -0.024076 0.471757 -0.044485 12 C 0.001083 -0.006386 0.438450 -0.049734 -0.044485 5.303757 13 H -0.000016 0.000398 -0.042378 0.002274 -0.002379 0.407692 14 C -0.010547 -0.020998 -0.112857 0.000555 0.003386 0.438450 15 H -0.000292 -0.000563 0.003386 -0.000042 -0.000062 -0.044485 16 H -0.000563 0.000959 0.000555 0.001855 -0.000042 -0.049734 13 14 15 16 1 C 0.000217 -0.018450 0.000187 0.000461 2 H 0.000398 0.000461 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055803 0.001083 -0.006386 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 0.093323 -0.010547 -0.020998 7 H -0.000016 -0.010547 -0.000292 -0.000563 8 H 0.000398 -0.020998 -0.000563 0.000959 9 C -0.042378 -0.112857 0.003386 0.000555 10 H 0.002274 0.000555 -0.000042 0.001855 11 H -0.002379 0.003386 -0.000062 -0.000042 12 C 0.407692 0.438450 -0.044485 -0.049734 13 H 0.468731 -0.042378 -0.002379 0.002274 14 C -0.042378 5.373115 0.387646 0.397085 15 H -0.002379 0.387646 0.471757 -0.024076 16 H 0.002274 0.397085 -0.024076 0.474392 Mulliken atomic charges: 1 1 C -0.433390 2 H 0.223836 3 H 0.218413 4 C -0.225049 5 H 0.207332 6 C -0.433390 7 H 0.218413 8 H 0.223836 9 C -0.433390 10 H 0.223836 11 H 0.218413 12 C -0.225049 13 H 0.207332 14 C -0.433390 15 H 0.218413 16 H 0.223836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008859 2 H 0.000000 3 H 0.000000 4 C -0.017718 5 H 0.000000 6 C 0.008859 7 H 0.000000 8 H 0.000000 9 C 0.008859 10 H 0.000000 11 H 0.000000 12 C -0.017718 13 H 0.000000 14 C 0.008859 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6421 ZZ= -36.8763 XY= 0.0000 XZ= -2.0251 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3222 ZZ= 2.0881 XY= 0.0000 XZ= -2.0251 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6500 YYYY= -308.2130 ZZZZ= -86.4970 XXXY= 0.0002 XXXZ= -13.2353 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.6537 ZZZY= 0.0000 XXYY= -111.4794 XXZZ= -73.4636 YYZZ= -68.8239 XXYZ= 0.0000 YYXZ= -4.0254 ZZXY= 0.0000 N-N= 2.317603109398D+02 E-N=-1.001861635488D+03 KE= 2.312269439559D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||# opt=(calcfc,t s,modredundant) hf/3-21g geom=connectivity||Title Card Required||0,1|C ,-0.9831582263,1.2055330944,0.2357646533|H,-0.8518163352,1.2774321087, 1.299514693|H,-1.2976523911,2.1249230393,-0.2263748391|C,-1.406191311, -0.0008841945,-0.3079278159|H,-1.7763796663,-0.0010967289,-1.318083428 9|C,-0.9815917305,-1.2067812383,0.2356978605|H,-1.2948926775,-2.126552 7358,-0.2264929269|H,-0.8501585259,-1.2785687818,1.2994440557|C,0.9815 747764,1.2068220624,-0.2356941714|H,0.8501398666,1.2786077155,-1.29944 029|H,1.2948754757,2.1265945325,0.2264948235|C,1.4061747169,0.00092596 1,0.3079331248|H,1.7763630116,0.0011399469,1.3180887694|C,0.9831418556 ,-1.2054922395,-0.2357576003|H,1.2976365616,-2.1248812148,0.226383433| H,0.8518013194,-1.2773929871,-1.2995076808||Version=IA32W-G03RevE.01|S tate=1-A|HF=-231.6193225|RMSD=2.065e-009|RMSF=6.309e-006|Thermal=0.|Di pole=0.,0.0000008,0.|PG=C01 [X(C6H10)]||@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 20:31:08 2011.