Entering Link 1 = C:\G03W\l1.exe PID= 3608. 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 21-Mar-2011 ****************************************** %chk=H:\Lab\3d Module\chair_ts_opt_and_freq_berny.chk %mem=250MB %nprocshared=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 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=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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 0.13541 -1.17801 -0.15715 H -0.21482 -1.69438 0.71904 C 0.1822 0.20917 -0.11721 C 0.51099 -1.94247 -1.25379 H 0.5231 0.77764 -0.96224 H -0.11962 0.75372 0.75574 H 0.45599 -3.0131 -1.23405 H 0.86832 -1.48149 -2.1556 C 2.76981 -0.52808 -0.89697 H 3.09484 -0.09401 -1.82592 C 2.66907 -1.91122 -0.82748 C 2.47857 0.33158 0.15385 H 2.34983 -2.39994 0.07401 H 2.90614 -2.53191 -1.66903 H 2.57265 1.39451 0.04896 H 2.14982 -0.04509 1.10437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8124 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.7215 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.8046 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.5397 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.633 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.8013 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.3156 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.6734 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.3299 calculate D2E/DX2 analytically ! ! R15 R(4,7) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(4,8) 1.074 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.6889 calculate D2E/DX2 analytically ! ! R18 R(4,11) 2.2 calculate D2E/DX2 analytically ! ! R19 R(4,13) 2.3138 calculate D2E/DX2 analytically ! ! R20 R(4,14) 2.5013 calculate D2E/DX2 analytically ! ! R21 R(5,9) 2.5994 calculate D2E/DX2 analytically ! ! R22 R(5,12) 2.2953 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.7002 calculate D2E/DX2 analytically ! ! R24 R(7,11) 2.5054 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.4716 calculate D2E/DX2 analytically ! ! R26 R(8,11) 2.2784 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R31 R(11,14) 1.0722 calculate D2E/DX2 analytically ! ! R32 R(12,15) 1.0722 calculate D2E/DX2 analytically ! ! R33 R(12,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 121.4197 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 117.4591 calculate D2E/DX2 analytically ! ! A7 A(1,4,7) 121.4197 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 121.1212 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 117.4591 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 117.8473 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 124.3054 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 121.4197 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 117.4591 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 121.4197 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 121.1212 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,6) -180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) 0.0 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) 180.0 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135408 -1.178015 -0.157155 2 1 0 -0.214821 -1.694375 0.719041 3 6 0 0.182199 0.209171 -0.117212 4 6 0 0.510994 -1.942468 -1.253793 5 1 0 0.523103 0.777637 -0.962238 6 1 0 -0.119622 0.753720 0.755736 7 1 0 0.455992 -3.013099 -1.234048 8 1 0 0.868324 -1.481490 -2.155599 9 6 0 2.769813 -0.528079 -0.896973 10 1 0 3.094839 -0.094012 -1.825924 11 6 0 2.669067 -1.911224 -0.827480 12 6 0 2.478575 0.331579 0.153855 13 1 0 2.349831 -2.399936 0.074012 14 1 0 2.906139 -2.531912 -1.669033 15 1 0 2.572649 1.394506 0.048965 16 1 0 2.149822 -0.045090 1.104371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075643 0.000000 3 C 1.388549 2.116703 0.000000 4 C 1.388549 2.116703 2.455498 0.000000 5 H 2.150126 3.079299 1.073983 2.735712 0.000000 6 H 2.151745 2.450220 1.072225 3.421302 1.834422 7 H 2.151745 2.450220 3.421302 1.072225 3.801061 8 H 2.150126 3.079299 2.735712 1.073983 2.578166 9 C 2.812443 3.588842 2.801305 2.688880 2.599396 10 H 3.566243 4.471226 3.390441 3.228061 2.849482 11 C 2.721464 3.279568 3.344409 2.200000 3.442862 12 C 2.804645 3.417354 2.315557 3.320261 2.295322 13 H 2.539724 2.737027 3.397445 2.313799 3.808900 14 H 3.434497 4.018054 4.164317 2.501318 4.139026 15 H 3.549718 4.214283 2.673366 4.133158 2.367213 16 H 2.633027 2.908635 2.329905 3.441909 2.755715 6 7 8 9 10 6 H 0.000000 7 H 4.298778 0.000000 8 H 3.801061 1.834422 0.000000 9 C 3.566971 3.412142 2.471597 0.000000 10 H 4.209082 3.979309 2.644078 1.075643 0.000000 11 C 4.169567 2.505420 2.278431 1.388549 2.116703 12 C 2.700202 4.147769 3.348686 1.388549 2.116703 13 H 4.063064 2.381935 2.830118 2.150126 3.079299 14 H 5.082333 2.534557 2.343678 2.151745 2.450220 15 H 2.856301 5.055032 4.004520 2.151745 2.450220 16 H 2.431053 4.140814 3.785879 2.150126 3.079299 11 12 13 14 15 11 C 0.000000 12 C 2.455498 0.000000 13 H 1.073983 2.735712 0.000000 14 H 1.072225 3.421302 1.834422 0.000000 15 H 3.421302 1.072225 3.801061 4.298778 0.000000 16 H 2.735712 1.073983 2.578166 3.801061 1.834422 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 -1.377210 -0.118000 0.290150 2 1 0 -1.861241 -0.203426 1.246928 3 6 0 -1.219888 1.153182 -0.245960 4 6 0 -0.950788 -1.286159 -0.327619 5 1 0 -0.744115 1.299267 -1.197663 6 1 0 -1.567464 2.025241 0.272086 7 1 0 -1.096357 -2.245252 0.129128 8 1 0 -0.461572 -1.261935 -1.283401 9 6 0 1.366274 0.077792 -0.297044 10 1 0 1.824167 0.067115 -1.270301 11 6 0 1.144076 -1.141720 0.328645 12 6 0 1.036252 1.310181 0.251018 13 1 0 0.690329 -1.192321 1.300753 14 1 0 1.417803 -2.067449 -0.138009 15 1 0 1.229039 2.225032 -0.273910 16 1 0 0.577119 1.382069 1.219247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4630954 3.7719290 2.3428851 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 228.2768732518 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) = -231.579746402 A.U. after 13 cycles Convg = 0.4561D-08 -V/T = 2.0021 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. 45 vectors were produced by pass 4. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.78D-15 Conv= 1.00D-12. Inverted reduced A of dimension 243 with in-core refinement. Isotropic polarizability for W= 0.000000 69.50 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 -- -11.17494 -11.17345 -11.16850 -11.16772 -11.15986 Alpha occ. eigenvalues -- -11.15925 -1.09234 -1.03345 -0.94796 -0.87560 Alpha occ. eigenvalues -- -0.76521 -0.74952 -0.65725 -0.64137 -0.61182 Alpha occ. eigenvalues -- -0.58365 -0.54026 -0.52214 -0.50848 -0.49993 Alpha occ. eigenvalues -- -0.46545 -0.31319 -0.26903 Alpha virt. eigenvalues -- 0.12310 0.18391 0.27203 0.28131 0.28865 Alpha virt. eigenvalues -- 0.29938 0.32703 0.35202 0.37028 0.37104 Alpha virt. eigenvalues -- 0.38926 0.39127 0.41602 0.52956 0.55243 Alpha virt. eigenvalues -- 0.58387 0.59670 0.87016 0.90164 0.92204 Alpha virt. eigenvalues -- 0.92949 0.98428 1.02132 1.02274 1.05673 Alpha virt. eigenvalues -- 1.05889 1.07399 1.10754 1.16659 1.17908 Alpha virt. eigenvalues -- 1.21538 1.28828 1.31072 1.31880 1.34467 Alpha virt. eigenvalues -- 1.36499 1.37316 1.41084 1.41558 1.43054 Alpha virt. eigenvalues -- 1.48774 1.55636 1.62887 1.63592 1.73061 Alpha virt. eigenvalues -- 1.74212 1.81842 2.03917 2.17728 2.26374 Alpha virt. eigenvalues -- 2.63252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289057 0.404154 0.463967 0.422846 -0.050421 -0.047063 2 H 0.404154 0.453637 -0.037488 -0.039696 0.001803 -0.001318 3 C 0.463967 -0.037488 5.318938 -0.091700 0.401515 0.392113 4 C 0.422846 -0.039696 -0.091700 5.365790 0.001545 0.002310 5 H -0.050421 0.001803 0.401515 0.001545 0.450303 -0.020939 6 H -0.047063 -0.001318 0.392113 0.002310 -0.020939 0.460786 7 H -0.046555 -0.001221 0.002304 0.391455 0.000006 -0.000044 8 H -0.049352 0.001818 0.001597 0.400589 0.001354 0.000008 9 C -0.044659 0.000180 -0.031378 -0.045912 -0.005680 0.000648 10 H 0.000230 0.000002 0.000270 0.000060 0.000293 -0.000004 11 C -0.041618 0.000085 -0.012574 0.068612 0.000253 0.000044 12 C -0.030679 0.000263 0.033411 -0.013533 -0.012285 -0.001958 13 H -0.006150 0.000521 0.000446 -0.016670 0.000028 0.000001 14 H 0.000976 -0.000008 0.000068 -0.006742 -0.000001 0.000000 15 H 0.000640 -0.000004 -0.002679 0.000058 -0.000697 -0.000059 16 H -0.004832 0.000247 -0.010791 0.000279 0.000651 -0.000558 7 8 9 10 11 12 1 C -0.046555 -0.049352 -0.044659 0.000230 -0.041618 -0.030679 2 H -0.001221 0.001818 0.000180 0.000002 0.000085 0.000263 3 C 0.002304 0.001597 -0.031378 0.000270 -0.012574 0.033411 4 C 0.391455 0.400589 -0.045912 0.000060 0.068612 -0.013533 5 H 0.000006 0.001354 -0.005680 0.000293 0.000253 -0.012285 6 H -0.000044 0.000008 0.000648 -0.000004 0.000044 -0.001958 7 H 0.455564 -0.020150 0.001015 -0.000008 -0.006201 0.000077 8 H -0.020150 0.451336 -0.008045 0.000606 -0.019179 0.000481 9 C 0.001015 -0.008045 5.297786 0.403939 0.422753 0.465090 10 H -0.000008 0.000606 0.403939 0.453759 -0.039944 -0.037454 11 C -0.006201 -0.019179 0.422753 -0.039944 5.363653 -0.091978 12 C 0.000077 0.000481 0.465090 -0.037454 -0.091978 5.321380 13 H -0.000741 0.001397 -0.049101 0.001817 0.398980 0.001548 14 H -0.000366 -0.000785 -0.046865 -0.001197 0.391465 0.002308 15 H 0.000000 0.000000 -0.047358 -0.001307 0.002319 0.392433 16 H -0.000001 0.000030 -0.050348 0.001806 0.001488 0.400644 13 14 15 16 1 C -0.006150 0.000976 0.000640 -0.004832 2 H 0.000521 -0.000008 -0.000004 0.000247 3 C 0.000446 0.000068 -0.002679 -0.010791 4 C -0.016670 -0.006742 0.000058 0.000279 5 H 0.000028 -0.000001 -0.000697 0.000651 6 H 0.000001 0.000000 -0.000059 -0.000558 7 H -0.000741 -0.000366 0.000000 -0.000001 8 H 0.001397 -0.000785 0.000000 0.000030 9 C -0.049101 -0.046865 -0.047358 -0.050348 10 H 0.001817 -0.001197 -0.001307 0.001806 11 C 0.398980 0.391465 0.002319 0.001488 12 C 0.001548 0.002308 0.392433 0.400644 13 H 0.448066 -0.019998 0.000007 0.001362 14 H -0.019998 0.455749 -0.000045 0.000005 15 H 0.000007 -0.000045 0.461143 -0.020810 16 H 0.001362 0.000005 -0.020810 0.448912 Mulliken atomic charges: 1 1 C -0.260541 2 H 0.217025 3 C -0.428020 4 C -0.439290 5 H 0.232275 6 H 0.216034 7 H 0.224865 8 H 0.238295 9 C -0.262065 10 H 0.217132 11 C -0.438159 12 C -0.429748 13 H 0.238488 14 H 0.225436 15 H 0.216358 16 H 0.231916 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043517 2 H 0.000000 3 C 0.020289 4 C 0.023870 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.044933 10 H 0.000000 11 C 0.025765 12 C 0.018526 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.096265 2 H 0.023158 3 C -0.039840 4 C -0.054011 5 H 0.040986 6 H 0.040272 7 H 0.043478 8 H 0.042412 9 C -0.095107 10 H 0.023651 11 C -0.047635 12 C -0.048052 13 H 0.041246 14 H 0.043468 15 H 0.041976 16 H 0.040261 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.073107 2 H 0.000000 3 C 0.041417 4 C 0.031880 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.071456 10 H 0.000000 11 C 0.037080 12 C 0.034186 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 589.9642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0247 Y= -0.1803 Z= 0.0161 Tot= 0.1827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3100 YY= -35.1642 ZZ= -37.5777 XY= -0.8178 XZ= -4.0307 YZ= -0.3260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9594 YY= 4.1864 ZZ= 1.7729 XY= -0.8178 XZ= -4.0307 YZ= -0.3260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4880 YYY= -0.5043 ZZZ= 0.1395 XYY= 0.0391 XXY= -0.0265 XXZ= 0.2591 XZZ= 0.2250 YZZ= 0.1090 YYZ= 0.0209 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.4381 YYYY= -310.8761 ZZZZ= -89.4188 XXXY= -4.3149 XXXZ= -20.4958 YYYX= -2.8063 YYYZ= -1.8818 ZZZX= -8.2189 ZZZY= -0.6948 XXYY= -119.6450 XXZZ= -80.3165 YYZZ= -70.9261 XXYZ= -0.2679 YYXZ= -8.1547 ZZXY= -0.3839 N-N= 2.282768732518D+02 E-N=-9.946433229323D+02 KE= 2.310907828374D+02 Exact polarizability: 79.831 -0.315 78.374 3.003 0.125 50.291 Approx polarizability: 72.773 -0.896 79.485 -1.261 -0.155 45.058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040029970 0.020608359 -0.011771790 2 1 0.001189297 -0.000333267 0.000786177 3 6 0.026540315 -0.023545561 -0.003841450 4 6 0.042128202 0.008388242 0.011434212 5 1 -0.021484939 -0.000561780 -0.002648532 6 1 -0.002678824 -0.000072817 -0.001149787 7 1 -0.008727282 0.000581982 -0.003386664 8 1 -0.024492413 -0.002242097 -0.005324836 9 6 0.039777487 0.011779465 0.028005406 10 1 -0.001116011 0.000171916 -0.000892351 11 6 -0.044805511 0.007063206 -0.003015260 12 6 -0.021026619 -0.022097650 -0.017984878 13 1 0.022619356 -0.000385880 0.003107109 14 1 0.008777051 -0.000468115 0.003149784 15 1 0.003558506 -0.000524609 0.001101768 16 1 0.019771356 0.001638606 0.002431093 ------------------------------------------------------------------- Cartesian Forces: Max 0.044805511 RMS 0.016749354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024392878 RMS 0.007263479 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03678 0.00668 0.01183 0.01207 0.01399 Eigenvalues --- 0.01516 0.01970 0.02211 0.02257 0.02303 Eigenvalues --- 0.02359 0.02751 0.02790 0.03109 0.03278 Eigenvalues --- 0.03399 0.06918 0.09387 0.10658 0.10826 Eigenvalues --- 0.11871 0.12309 0.12313 0.12553 0.15320 Eigenvalues --- 0.15555 0.16585 0.17645 0.28315 0.36128 Eigenvalues --- 0.36973 0.37182 0.38418 0.38562 0.39023 Eigenvalues --- 0.39131 0.39649 0.40164 0.40247 0.45910 Eigenvalues --- 0.48433 0.486421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00010 0.11519 -0.12500 -0.00009 0.17267 R6 R7 R8 R9 R10 1 -0.14252 0.00279 0.01751 0.00102 0.00764 R11 R12 R13 R14 R15 1 -0.14371 -0.33578 -0.23303 -0.00593 -0.00609 R16 R17 R18 R19 R20 1 -0.00240 0.17121 0.38869 0.05219 0.20065 R21 R22 R23 R24 R25 1 0.01674 0.00128 -0.24371 0.19857 0.00060 R26 R27 R28 R29 R30 1 0.04581 0.00000 -0.12458 0.11565 -0.00258 R31 R32 R33 A1 A2 1 -0.00626 0.00680 0.00095 -0.01877 0.02546 A3 A4 A5 A6 A7 1 -0.00669 -0.01931 -0.00707 0.02638 0.01743 A8 A9 A10 A11 A12 1 0.01671 -0.03414 0.02438 -0.01971 -0.00467 A13 A14 A15 A16 A17 1 0.01743 0.01531 -0.03274 -0.00646 -0.02022 A18 D1 D2 D3 D4 1 0.02669 0.10729 -0.16069 0.10840 -0.15958 D5 D6 D7 D8 D9 1 -0.19265 0.13506 -0.19376 0.13395 0.13155 D10 D11 D12 D13 D14 1 -0.19390 0.13421 -0.19124 -0.16409 0.10610 D15 D16 1 -0.16675 0.10344 RFO step: Lambda0=3.486140575D-03 Lambda=-3.43051834D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.02866642 RMS(Int)= 0.00107376 Iteration 2 RMS(Cart)= 0.00089518 RMS(Int)= 0.00065924 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00065924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00041 0.00000 -0.00028 -0.00028 2.03239 R2 2.62398 -0.02388 0.00000 -0.00562 -0.00584 2.61813 R3 2.62398 -0.00738 0.00000 -0.01289 -0.01306 2.61092 R4 5.31475 0.01036 0.00000 0.03254 0.03292 5.34766 R5 5.14282 -0.00368 0.00000 0.00690 0.00701 5.14983 R6 5.30001 -0.00492 0.00000 -0.03942 -0.03977 5.26024 R7 4.79938 0.00394 0.00000 0.05130 0.05159 4.85097 R8 4.97570 0.00025 0.00000 0.03211 0.03273 5.00843 R9 2.02953 -0.00676 0.00000 -0.00495 -0.00491 2.02463 R10 2.02621 -0.00124 0.00000 0.00099 0.00106 2.02727 R11 5.29370 -0.00523 0.00000 -0.04054 -0.04106 5.25264 R12 4.37577 0.00010 0.00000 -0.08943 -0.08936 4.28641 R13 5.05193 0.00286 0.00000 -0.05252 -0.05267 4.99926 R14 4.40288 0.00674 0.00000 0.04269 0.04244 4.44533 R15 2.02621 -0.00081 0.00000 -0.00022 -0.00013 2.02608 R16 2.02953 -0.00692 0.00000 -0.00475 -0.00468 2.02485 R17 5.08125 -0.00240 0.00000 0.01515 0.01523 5.09648 R18 4.15740 -0.00658 0.00000 -0.00735 -0.00736 4.15004 R19 4.37245 0.00624 0.00000 0.03944 0.03925 4.41170 R20 4.72681 0.00132 0.00000 0.02694 0.02671 4.75351 R21 4.91215 0.00062 0.00000 0.03586 0.03664 4.94878 R22 4.33753 0.00801 0.00000 0.05217 0.05186 4.38939 R23 5.10264 0.00192 0.00000 -0.06139 -0.06152 5.04112 R24 4.73456 0.00129 0.00000 0.02663 0.02644 4.76100 R25 4.67064 0.00569 0.00000 0.06399 0.06429 4.73493 R26 4.30561 0.00729 0.00000 0.04551 0.04527 4.35088 R27 2.03267 0.00050 0.00000 -0.00018 -0.00018 2.03249 R28 2.62398 -0.00830 0.00000 -0.01328 -0.01341 2.61056 R29 2.62398 -0.02439 0.00000 -0.00588 -0.00606 2.61792 R30 2.02953 -0.00618 0.00000 -0.00430 -0.00425 2.02529 R31 2.02621 -0.00089 0.00000 -0.00021 -0.00010 2.02611 R32 2.02621 -0.00178 0.00000 0.00056 0.00064 2.02685 R33 2.02953 -0.00613 0.00000 -0.00453 -0.00450 2.02504 A1 2.05682 0.00319 0.00000 0.00842 0.00829 2.06511 A2 2.05682 0.00301 0.00000 0.00964 0.00951 2.06634 A3 2.16954 -0.00620 0.00000 -0.01806 -0.01869 2.15085 A4 2.11396 0.00083 0.00000 -0.00725 -0.00964 2.10432 A5 2.11917 -0.00018 0.00000 0.00357 0.00188 2.12106 A6 2.05005 -0.00065 0.00000 0.00367 0.00203 2.05207 A7 2.11917 0.00116 0.00000 0.00469 0.00412 2.12329 A8 2.11396 -0.00172 0.00000 -0.00633 -0.00713 2.10684 A9 2.05005 0.00057 0.00000 0.00163 0.00112 2.05117 A10 2.05682 0.00272 0.00000 0.00915 0.00902 2.06584 A11 2.05682 0.00295 0.00000 0.00800 0.00787 2.06469 A12 2.16954 -0.00566 0.00000 -0.01715 -0.01777 2.15177 A13 2.11396 -0.00117 0.00000 -0.00537 -0.00618 2.10779 A14 2.11917 0.00087 0.00000 0.00413 0.00353 2.12271 A15 2.05005 0.00029 0.00000 0.00124 0.00070 2.05075 A16 2.11917 -0.00009 0.00000 0.00372 0.00198 2.12115 A17 2.11396 0.00092 0.00000 -0.00724 -0.00952 2.10444 A18 2.05005 -0.00082 0.00000 0.00352 0.00183 2.05188 D1 -3.14159 0.00693 0.00000 0.05423 0.05398 -3.08762 D2 0.00000 -0.00522 0.00000 -0.06380 -0.06366 -0.06366 D3 0.00000 0.01509 0.00000 0.10061 0.10003 0.10003 D4 3.14159 0.00294 0.00000 -0.01742 -0.01760 3.12399 D5 0.00000 0.01122 0.00000 0.04066 0.04063 0.04063 D6 3.14159 -0.00698 0.00000 -0.02689 -0.02698 3.11461 D7 3.14159 0.00307 0.00000 -0.00572 -0.00545 3.13614 D8 0.00000 -0.01514 0.00000 -0.07327 -0.07307 -0.07307 D9 3.14159 -0.00723 0.00000 -0.02856 -0.02863 3.11297 D10 0.00000 0.01123 0.00000 0.03996 0.03996 0.03996 D11 0.00000 -0.01554 0.00000 -0.07489 -0.07465 -0.07465 D12 3.14159 0.00292 0.00000 -0.00637 -0.00606 3.13553 D13 0.00000 -0.00531 0.00000 -0.06443 -0.06429 -0.06429 D14 3.14159 0.00688 0.00000 0.05337 0.05317 -3.08842 D15 3.14159 0.00300 0.00000 -0.01810 -0.01829 3.12330 D16 0.00000 0.01519 0.00000 0.09969 0.09917 0.09917 Item Value Threshold Converged? Maximum Force 0.024393 0.000450 NO RMS Force 0.007263 0.000300 NO Maximum Displacement 0.085717 0.001800 NO RMS Displacement 0.028706 0.001200 NO Predicted change in Energy=-1.049030D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126813 -1.177027 -0.155401 2 1 0 -0.212362 -1.684230 0.730261 3 6 0 0.208070 0.205821 -0.130534 4 6 0 0.509674 -1.938634 -1.242734 5 1 0 0.493963 0.750700 -1.007598 6 1 0 -0.111990 0.771306 0.723080 7 1 0 0.440514 -3.008510 -1.232691 8 1 0 0.830205 -1.471688 -2.152319 9 6 0 2.779040 -0.523557 -0.894853 10 1 0 3.094835 -0.079493 -1.822152 11 6 0 2.666403 -1.898910 -0.830632 12 6 0 2.455149 0.315857 0.158547 13 1 0 2.380209 -2.383564 0.081411 14 1 0 2.919586 -2.523240 -1.664696 15 1 0 2.569170 1.379706 0.083569 16 1 0 2.183032 -0.087624 1.113266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075495 0.000000 3 C 1.385457 2.118968 0.000000 4 C 1.381637 2.116310 2.434470 0.000000 5 H 2.139432 3.073749 1.071386 2.699640 0.000000 6 H 2.150526 2.457597 1.072786 3.405095 1.833808 7 H 2.147857 2.456246 3.405981 1.072156 3.766322 8 H 2.137584 3.072684 2.699760 1.071505 2.522390 9 C 2.829862 3.596754 2.779579 2.696940 2.618782 10 H 3.576561 4.475214 3.358033 3.236539 2.849079 11 C 2.725173 3.281731 3.311107 2.196106 3.430924 12 C 2.783598 3.382724 2.268268 3.291078 2.322765 13 H 2.567022 2.762517 3.386447 2.334571 3.816736 14 H 3.448165 4.030987 4.141708 2.515450 4.127240 15 H 3.543882 4.188416 2.645494 4.124558 2.427505 16 H 2.650349 2.904092 2.352365 3.431778 2.837923 6 7 8 9 10 6 H 0.000000 7 H 4.291540 0.000000 8 H 3.766520 1.832866 0.000000 9 C 3.557026 3.428969 2.505619 0.000000 10 H 4.181602 3.996502 2.678761 1.075548 0.000000 11 C 4.154942 2.519414 2.302389 1.381451 2.115879 12 C 2.667646 4.128646 3.343032 1.385343 2.118648 13 H 4.071364 2.424838 2.867678 2.138172 3.072943 14 H 5.074049 2.562794 2.389361 2.147358 2.455077 15 H 2.822720 5.051748 4.019159 2.150294 2.457103 16 H 2.481358 4.131762 3.796026 2.139580 3.073780 11 12 13 14 15 11 C 0.000000 12 C 2.434809 0.000000 13 H 1.071736 2.701563 0.000000 14 H 1.072173 3.405935 1.832847 0.000000 15 H 3.405075 1.072565 3.768011 4.290945 0.000000 16 H 2.700581 1.071603 2.524865 3.767202 1.833695 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 -1.386631 -0.089917 0.295066 2 1 0 -1.857789 -0.153891 1.259746 3 6 0 -1.171873 1.165765 -0.249575 4 6 0 -0.978222 -1.260095 -0.315513 5 1 0 -0.750591 1.270034 -1.229125 6 1 0 -1.515007 2.056088 0.240786 7 1 0 -1.153422 -2.218793 0.131389 8 1 0 -0.527210 -1.241772 -1.287303 9 6 0 1.375909 0.055709 -0.300991 10 1 0 1.821671 0.046042 -1.279769 11 6 0 1.122252 -1.153688 0.316603 12 6 0 1.036858 1.278822 0.254177 13 1 0 0.703263 -1.188632 1.302425 14 1 0 1.391453 -2.085566 -0.140223 15 1 0 1.262134 2.202203 -0.242829 16 1 0 0.635734 1.334705 1.246300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5177538 3.7857421 2.3657755 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0005241784 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) = -231.590209907 A.U. after 12 cycles Convg = 0.5199D-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 -0.034080858 0.014190556 -0.010019926 2 1 0.001155029 -0.000247110 0.000628113 3 6 0.024844328 -0.015441907 -0.001941082 4 6 0.034696409 0.005472939 0.009259853 5 1 -0.018385599 0.000984344 -0.002541870 6 1 -0.001513633 -0.000038702 -0.001340171 7 1 -0.007067228 0.000475728 -0.002847639 8 1 -0.020769375 -0.002300677 -0.005702183 9 6 0.034488259 0.008053403 0.021232753 10 1 -0.001095824 0.000106909 -0.000703079 11 6 -0.036607706 0.004683789 -0.003460775 12 6 -0.021143493 -0.015416314 -0.012589446 13 1 0.019328283 -0.001379271 0.003007878 14 1 0.007103021 -0.000475771 0.002631899 15 1 0.002350658 -0.000710902 0.001084204 16 1 0.016697730 0.002042987 0.003301470 ------------------------------------------------------------------- Cartesian Forces: Max 0.036607706 RMS 0.013835627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015584337 RMS 0.005443081 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03755 0.00679 0.01182 0.01207 0.01401 Eigenvalues --- 0.01547 0.01973 0.02209 0.02256 0.02302 Eigenvalues --- 0.02357 0.02748 0.02787 0.03083 0.03276 Eigenvalues --- 0.03408 0.06977 0.09378 0.10636 0.10802 Eigenvalues --- 0.11864 0.12297 0.12307 0.12537 0.15312 Eigenvalues --- 0.15547 0.16585 0.17642 0.28326 0.36120 Eigenvalues --- 0.36965 0.37180 0.38416 0.38553 0.39023 Eigenvalues --- 0.39115 0.39628 0.40155 0.40241 0.45907 Eigenvalues --- 0.48482 0.486641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00009 0.11704 -0.12387 0.00112 0.17203 R6 R7 R8 R9 R10 1 -0.14670 0.00621 0.02223 0.00131 0.00743 R11 R12 R13 R14 R15 1 -0.14837 -0.34121 -0.23396 -0.00568 -0.00631 R16 R17 R18 R19 R20 1 -0.00246 0.17120 0.38383 0.05411 0.20090 R21 R22 R23 R24 R25 1 0.02229 0.00211 -0.24493 0.19880 0.00503 R26 R27 R28 R29 R30 1 0.04844 0.00000 -0.12358 0.11750 -0.00258 R31 R32 R33 A1 A2 1 -0.00650 0.00666 0.00124 -0.01951 0.02479 A3 A4 A5 A6 A7 1 -0.00544 -0.02762 -0.01599 0.01697 0.02287 A8 A9 A10 A11 A12 1 0.02413 -0.02905 0.02381 -0.02037 -0.00346 A13 A14 A15 A16 A17 1 0.02477 0.02086 -0.02754 -0.01559 -0.02837 A18 D1 D2 D3 D4 1 0.01714 0.10819 -0.16298 0.11183 -0.15934 D5 D6 D7 D8 D9 1 -0.18877 0.13146 -0.19351 0.12672 0.12813 D10 D11 D12 D13 D14 1 -0.18994 0.12705 -0.19102 -0.16642 0.10720 D15 D16 1 -0.16644 0.10719 RFO step: Lambda0=1.303734565D-03 Lambda=-2.76038327D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02515094 RMS(Int)= 0.00094874 Iteration 2 RMS(Cart)= 0.00075446 RMS(Int)= 0.00061751 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00061751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03239 0.00027 0.00000 -0.00033 -0.00033 2.03206 R2 2.61813 -0.01523 0.00000 -0.00345 -0.00361 2.61452 R3 2.61092 -0.00442 0.00000 -0.00615 -0.00630 2.60462 R4 5.34766 0.00747 0.00000 0.02530 0.02556 5.37322 R5 5.14983 -0.00271 0.00000 -0.00407 -0.00403 5.14580 R6 5.26024 -0.00388 0.00000 -0.03709 -0.03742 5.22282 R7 4.85097 0.00449 0.00000 0.05873 0.05905 4.91001 R8 5.00843 0.00158 0.00000 0.03822 0.03875 5.04718 R9 2.02463 -0.00425 0.00000 -0.00276 -0.00272 2.02191 R10 2.02727 -0.00063 0.00000 0.00102 0.00107 2.02834 R11 5.25264 -0.00415 0.00000 -0.03805 -0.03850 5.21414 R12 4.28641 -0.00173 0.00000 -0.08242 -0.08235 4.20406 R13 4.99926 0.00084 0.00000 -0.05000 -0.05008 4.94918 R14 4.44533 0.00543 0.00000 0.04004 0.03980 4.48513 R15 2.02608 -0.00049 0.00000 0.00020 0.00028 2.02636 R16 2.02485 -0.00446 0.00000 -0.00289 -0.00282 2.02203 R17 5.09648 -0.00163 0.00000 0.00449 0.00449 5.10097 R18 4.15004 -0.00595 0.00000 -0.03073 -0.03067 4.11937 R19 4.41170 0.00493 0.00000 0.03566 0.03546 4.44716 R20 4.75351 0.00090 0.00000 0.01255 0.01236 4.76587 R21 4.94878 0.00200 0.00000 0.04321 0.04388 4.99266 R22 4.38939 0.00650 0.00000 0.04943 0.04912 4.43851 R23 5.04112 -0.00001 0.00000 -0.05838 -0.05846 4.98266 R24 4.76100 0.00089 0.00000 0.01252 0.01238 4.77338 R25 4.73493 0.00607 0.00000 0.07295 0.07328 4.80822 R26 4.35088 0.00581 0.00000 0.04265 0.04241 4.39329 R27 2.03249 0.00033 0.00000 -0.00028 -0.00028 2.03221 R28 2.61056 -0.00502 0.00000 -0.00635 -0.00646 2.60410 R29 2.61792 -0.01558 0.00000 -0.00358 -0.00370 2.61422 R30 2.02529 -0.00398 0.00000 -0.00261 -0.00256 2.02273 R31 2.02611 -0.00054 0.00000 0.00024 0.00033 2.02644 R32 2.02685 -0.00097 0.00000 0.00083 0.00087 2.02773 R33 2.02504 -0.00384 0.00000 -0.00251 -0.00248 2.02255 A1 2.06511 0.00235 0.00000 0.00651 0.00634 2.07145 A2 2.06634 0.00210 0.00000 0.00636 0.00620 2.07254 A3 2.15085 -0.00470 0.00000 -0.01475 -0.01542 2.13544 A4 2.10432 0.00001 0.00000 -0.00810 -0.01007 2.09425 A5 2.12106 -0.00031 0.00000 -0.00076 -0.00216 2.11890 A6 2.05207 -0.00074 0.00000 -0.00158 -0.00298 2.04910 A7 2.12329 0.00063 0.00000 0.00085 -0.00010 2.12319 A8 2.10684 -0.00170 0.00000 -0.00654 -0.00774 2.09910 A9 2.05117 0.00023 0.00000 0.00090 -0.00001 2.05116 A10 2.06584 0.00189 0.00000 0.00606 0.00589 2.07173 A11 2.06469 0.00218 0.00000 0.00620 0.00603 2.07072 A12 2.15177 -0.00433 0.00000 -0.01414 -0.01480 2.13697 A13 2.10779 -0.00132 0.00000 -0.00598 -0.00718 2.10061 A14 2.12271 0.00042 0.00000 0.00051 -0.00047 2.12224 A15 2.05075 0.00003 0.00000 0.00058 -0.00035 2.05040 A16 2.12115 -0.00027 0.00000 -0.00079 -0.00223 2.11893 A17 2.10444 0.00010 0.00000 -0.00800 -0.00987 2.09458 A18 2.05188 -0.00087 0.00000 -0.00162 -0.00306 2.04882 D1 -3.08762 0.00576 0.00000 0.04873 0.04846 -3.03916 D2 -0.06366 -0.00489 0.00000 -0.05820 -0.05800 -0.12166 D3 0.10003 0.01230 0.00000 0.09731 0.09677 0.19681 D4 3.12399 0.00165 0.00000 -0.00963 -0.00969 3.11431 D5 0.04063 0.00920 0.00000 0.05051 0.05043 0.09106 D6 3.11461 -0.00591 0.00000 -0.03519 -0.03520 3.07942 D7 3.13614 0.00267 0.00000 0.00191 0.00208 3.13822 D8 -0.07307 -0.01244 0.00000 -0.08380 -0.08354 -0.15661 D9 3.11297 -0.00610 0.00000 -0.03634 -0.03632 3.07665 D10 0.03996 0.00920 0.00000 0.04997 0.04991 0.08987 D11 -0.07465 -0.01275 0.00000 -0.08498 -0.08469 -0.15934 D12 3.13553 0.00256 0.00000 0.00133 0.00154 3.13707 D13 -0.06429 -0.00495 0.00000 -0.05867 -0.05846 -0.12275 D14 -3.08842 0.00571 0.00000 0.04807 0.04783 -3.04059 D15 3.12330 0.00170 0.00000 -0.01006 -0.01011 3.11319 D16 0.09917 0.01236 0.00000 0.09668 0.09618 0.19535 Item Value Threshold Converged? Maximum Force 0.015584 0.000450 NO RMS Force 0.005443 0.000300 NO Maximum Displacement 0.072187 0.001800 NO RMS Displacement 0.025212 0.001200 NO Predicted change in Energy=-9.280546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119418 -1.174415 -0.155963 2 1 0 -0.208774 -1.674207 0.737798 3 6 0 0.232002 0.204478 -0.142547 4 6 0 0.515242 -1.936277 -1.234209 5 1 0 0.465223 0.730861 -1.044389 6 1 0 -0.103918 0.784929 0.695497 7 1 0 0.425673 -3.004828 -1.231324 8 1 0 0.792005 -1.465774 -2.154508 9 6 0 2.787259 -0.519966 -0.890241 10 1 0 3.094341 -0.067873 -1.816415 11 6 0 2.657567 -1.890724 -0.833929 12 6 0 2.433274 0.302834 0.164009 13 1 0 2.411465 -2.373328 0.089242 14 1 0 2.932430 -2.515507 -1.660988 15 1 0 2.565286 1.366437 0.111944 16 1 0 2.213816 -0.119728 1.122548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075319 0.000000 3 C 1.383547 2.121025 0.000000 4 C 1.378305 2.117001 2.419667 0.000000 5 H 2.130483 3.068357 1.069949 2.674352 0.000000 6 H 2.147998 2.461734 1.073351 3.392947 1.831406 7 H 2.144902 2.459780 3.394494 1.072302 3.740572 8 H 2.128719 3.067644 2.674198 1.070011 2.482812 9 C 2.843386 3.599862 2.759204 2.699317 2.642003 10 H 3.582137 4.473800 3.327011 3.237538 2.854166 11 C 2.723038 3.276144 3.278910 2.179874 3.423941 12 C 2.763798 3.349380 2.224691 3.263047 2.348756 13 H 2.598268 2.788377 3.383618 2.353337 3.835226 14 H 3.460731 4.040931 4.122657 2.521992 4.123858 15 H 3.536944 4.163246 2.618994 4.113725 2.480187 16 H 2.670853 2.904028 2.373429 3.426267 2.911476 6 7 8 9 10 6 H 0.000000 7 H 4.284317 0.000000 8 H 3.740438 1.831709 0.000000 9 C 3.546298 3.444992 2.544398 0.000000 10 H 4.155218 4.011213 2.714624 1.075400 0.000000 11 C 4.138124 2.525965 2.324829 1.378031 2.116327 12 C 2.636710 4.113155 3.346231 1.383383 2.120499 13 H 4.082804 2.466993 2.912167 2.129685 3.068057 14 H 5.066095 2.589956 2.434526 2.144134 2.457903 15 H 2.793445 5.048789 4.037666 2.147595 2.460836 16 H 2.524415 4.130613 3.817392 2.130809 3.068472 11 12 13 14 15 11 C 0.000000 12 C 2.420307 0.000000 13 H 1.070382 2.677295 0.000000 14 H 1.072348 3.394528 1.831645 0.000000 15 H 3.392977 1.073028 3.742996 4.283407 0.000000 16 H 2.676032 1.070289 2.487066 3.742223 1.831267 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 -1.393401 -0.069304 0.298215 2 1 0 -1.850347 -0.117184 1.270439 3 6 0 -1.132813 1.172805 -0.252657 4 6 0 -0.990976 -1.242164 -0.303599 5 1 0 -0.766314 1.247068 -1.255131 6 1 0 -1.474861 2.075591 0.216453 7 1 0 -1.196368 -2.198888 0.134949 8 1 0 -0.585849 -1.228874 -1.293860 9 6 0 1.383425 0.041789 -0.303235 10 1 0 1.817078 0.034091 -1.287294 11 6 0 1.100736 -1.162087 0.304827 12 6 0 1.031152 1.256741 0.256714 13 1 0 0.724404 -1.186952 1.306562 14 1 0 1.376538 -2.096374 -0.143471 15 1 0 1.282298 2.185335 -0.218709 16 1 0 0.684681 1.299505 1.268469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5576725 3.8092413 2.3877920 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6269249792 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) = -231.599394937 A.U. after 12 cycles Convg = 0.4448D-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 -0.028071009 0.009284465 -0.008290944 2 1 0.001046923 -0.000173774 0.000523561 3 6 0.022237279 -0.009671648 -0.000473122 4 6 0.027835275 0.003572540 0.007438326 5 1 -0.015031551 0.002033457 -0.002203569 6 1 -0.000607346 0.000024560 -0.001329121 7 1 -0.005323296 0.000425453 -0.002417878 8 1 -0.017066930 -0.002491135 -0.005601056 9 6 0.028901757 0.005152332 0.015697160 10 1 -0.001007475 0.000092372 -0.000559591 11 6 -0.029173694 0.003203475 -0.003414829 12 6 -0.019857957 -0.010331919 -0.008797481 13 1 0.015995968 -0.002120452 0.002531997 14 1 0.005362624 -0.000532941 0.002225017 15 1 0.001338019 -0.000749647 0.001008452 16 1 0.013421413 0.002282862 0.003663078 ------------------------------------------------------------------- Cartesian Forces: Max 0.029173694 RMS 0.011217346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010115158 RMS 0.004026259 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03806 0.00714 0.01181 0.01207 0.01402 Eigenvalues --- 0.01602 0.01971 0.02204 0.02253 0.02298 Eigenvalues --- 0.02373 0.02740 0.02782 0.03061 0.03272 Eigenvalues --- 0.03432 0.07102 0.09354 0.10570 0.10727 Eigenvalues --- 0.11845 0.12261 0.12291 0.12496 0.15287 Eigenvalues --- 0.15521 0.16583 0.17635 0.28328 0.36099 Eigenvalues --- 0.36936 0.37168 0.38405 0.38517 0.39023 Eigenvalues --- 0.39068 0.39582 0.40112 0.40232 0.45899 Eigenvalues --- 0.48510 0.487831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00006 0.11875 -0.12267 0.00234 0.17182 R6 R7 R8 R9 R10 1 -0.15049 0.01056 0.02707 0.00176 0.00708 R11 R12 R13 R14 R15 1 -0.15258 -0.34615 -0.23531 -0.00615 -0.00624 R16 R17 R18 R19 R20 1 -0.00236 0.17165 0.37955 0.05598 0.20049 R21 R22 R23 R24 R25 1 0.02813 0.00211 -0.24668 0.19830 0.01053 R26 R27 R28 R29 R30 1 0.05113 0.00003 -0.12252 0.11919 -0.00240 R31 R32 R33 A1 A2 1 -0.00646 0.00637 0.00166 -0.02032 0.02410 A3 A4 A5 A6 A7 1 -0.00441 -0.03513 -0.02435 0.00758 0.02981 A8 A9 A10 A11 A12 1 0.03321 -0.02281 0.02324 -0.02107 -0.00251 A13 A14 A15 A16 A17 1 0.03370 0.02787 -0.02126 -0.02414 -0.03576 A18 D1 D2 D3 D4 1 0.00759 0.10871 -0.16425 0.11527 -0.15769 D5 D6 D7 D8 D9 1 -0.18436 0.12799 -0.19323 0.11912 0.12478 D10 D11 D12 D13 D14 1 -0.18547 0.11948 -0.19076 -0.16772 0.10790 D15 D16 1 -0.16472 0.11090 RFO step: Lambda0=3.671978726D-04 Lambda=-2.09694247D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.02106224 RMS(Int)= 0.00082697 Iteration 2 RMS(Cart)= 0.00061348 RMS(Int)= 0.00057599 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00057599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 0.00020 0.00000 -0.00024 -0.00024 2.03182 R2 2.61452 -0.00886 0.00000 -0.00118 -0.00124 2.61328 R3 2.60462 -0.00222 0.00000 -0.00033 -0.00042 2.60420 R4 5.37322 0.00506 0.00000 0.01736 0.01746 5.39068 R5 5.14580 -0.00200 0.00000 -0.01347 -0.01351 5.13228 R6 5.22282 -0.00300 0.00000 -0.03426 -0.03450 5.18832 R7 4.91001 0.00461 0.00000 0.06565 0.06593 4.97594 R8 5.04718 0.00239 0.00000 0.04370 0.04404 5.09123 R9 2.02191 -0.00233 0.00000 -0.00063 -0.00058 2.02133 R10 2.02834 -0.00019 0.00000 0.00119 0.00121 2.02955 R11 5.21414 -0.00320 0.00000 -0.03466 -0.03500 5.17914 R12 4.20406 -0.00280 0.00000 -0.07620 -0.07606 4.12800 R13 4.94918 -0.00044 0.00000 -0.04841 -0.04843 4.90075 R14 4.48513 0.00399 0.00000 0.03153 0.03134 4.51647 R15 2.02636 -0.00022 0.00000 0.00065 0.00069 2.02704 R16 2.02203 -0.00266 0.00000 -0.00125 -0.00120 2.02083 R17 5.10097 -0.00112 0.00000 -0.00464 -0.00473 5.09624 R18 4.11937 -0.00521 0.00000 -0.04920 -0.04907 4.07030 R19 4.44716 0.00370 0.00000 0.03131 0.03113 4.47829 R20 4.76587 0.00046 0.00000 -0.00126 -0.00136 4.76451 R21 4.99266 0.00284 0.00000 0.05037 0.05083 5.04350 R22 4.43851 0.00485 0.00000 0.04076 0.04048 4.47899 R23 4.98266 -0.00116 0.00000 -0.05621 -0.05623 4.92643 R24 4.77338 0.00046 0.00000 -0.00129 -0.00136 4.77202 R25 4.80822 0.00600 0.00000 0.08177 0.08208 4.89029 R26 4.39329 0.00444 0.00000 0.03949 0.03927 4.43256 R27 2.03221 0.00023 0.00000 -0.00022 -0.00022 2.03199 R28 2.60410 -0.00261 0.00000 -0.00045 -0.00051 2.60359 R29 2.61422 -0.00911 0.00000 -0.00127 -0.00131 2.61290 R30 2.02273 -0.00235 0.00000 -0.00108 -0.00104 2.02169 R31 2.02644 -0.00027 0.00000 0.00066 0.00071 2.02716 R32 2.02773 -0.00039 0.00000 0.00118 0.00119 2.02892 R33 2.02255 -0.00208 0.00000 -0.00050 -0.00048 2.02207 A1 2.07145 0.00154 0.00000 0.00349 0.00328 2.07472 A2 2.07254 0.00132 0.00000 0.00274 0.00253 2.07507 A3 2.13544 -0.00327 0.00000 -0.01026 -0.01092 2.12451 A4 2.09425 -0.00024 0.00000 -0.00524 -0.00669 2.08756 A5 2.11890 -0.00047 0.00000 -0.00493 -0.00600 2.11290 A6 2.04910 -0.00092 0.00000 -0.00729 -0.00840 2.04070 A7 2.12319 0.00019 0.00000 -0.00350 -0.00475 2.11844 A8 2.09910 -0.00147 0.00000 -0.00594 -0.00742 2.09168 A9 2.05116 -0.00027 0.00000 -0.00297 -0.00422 2.04694 A10 2.07173 0.00118 0.00000 0.00260 0.00238 2.07411 A11 2.07072 0.00142 0.00000 0.00330 0.00308 2.07380 A12 2.13697 -0.00302 0.00000 -0.00992 -0.01058 2.12639 A13 2.10061 -0.00121 0.00000 -0.00572 -0.00718 2.09343 A14 2.12224 0.00005 0.00000 -0.00364 -0.00490 2.11734 A15 2.05040 -0.00041 0.00000 -0.00320 -0.00446 2.04594 A16 2.11893 -0.00045 0.00000 -0.00501 -0.00610 2.11282 A17 2.09458 -0.00016 0.00000 -0.00519 -0.00657 2.08801 A18 2.04882 -0.00102 0.00000 -0.00723 -0.00837 2.04045 D1 -3.03916 0.00450 0.00000 0.04177 0.04155 -2.99761 D2 -0.12166 -0.00423 0.00000 -0.05134 -0.05114 -0.17280 D3 0.19681 0.00961 0.00000 0.09197 0.09159 0.28840 D4 3.11431 0.00088 0.00000 -0.00115 -0.00109 3.11321 D5 0.09106 0.00726 0.00000 0.05617 0.05601 0.14706 D6 3.07942 -0.00480 0.00000 -0.04109 -0.04097 3.03845 D7 3.13822 0.00215 0.00000 0.00598 0.00599 -3.13898 D8 -0.15661 -0.00991 0.00000 -0.09128 -0.09099 -0.24759 D9 3.07665 -0.00494 0.00000 -0.04160 -0.04147 3.03518 D10 0.08987 0.00726 0.00000 0.05588 0.05573 0.14560 D11 -0.15934 -0.01012 0.00000 -0.09190 -0.09159 -0.25093 D12 3.13707 0.00208 0.00000 0.00557 0.00560 -3.14052 D13 -0.12275 -0.00427 0.00000 -0.05165 -0.05143 -0.17418 D14 -3.04059 0.00447 0.00000 0.04140 0.04120 -2.99939 D15 3.11319 0.00092 0.00000 -0.00133 -0.00127 3.11191 D16 0.19535 0.00965 0.00000 0.09172 0.09136 0.28671 Item Value Threshold Converged? Maximum Force 0.010115 0.000450 NO RMS Force 0.004026 0.000300 NO Maximum Displacement 0.070412 0.001800 NO RMS Displacement 0.021114 0.001200 NO Predicted change in Energy=-7.583259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113334 -1.170564 -0.159717 2 1 0 -0.203982 -1.664749 0.740912 3 6 0 0.254007 0.205133 -0.152475 4 6 0 0.526471 -1.935641 -1.228872 5 1 0 0.438975 0.722292 -1.070333 6 1 0 -0.095193 0.793497 0.675380 7 1 0 0.412488 -3.002233 -1.229573 8 1 0 0.754745 -1.466477 -2.162330 9 6 0 2.794571 -0.518305 -0.882895 10 1 0 3.093650 -0.060098 -1.808550 11 6 0 2.643904 -1.887040 -0.837151 12 6 0 2.412783 0.293011 0.169643 13 1 0 2.442861 -2.371285 0.095388 14 1 0 2.943907 -2.508716 -1.658282 15 1 0 2.560706 1.355753 0.131725 16 1 0 2.239083 -0.137667 1.133655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075193 0.000000 3 C 1.382889 2.122346 0.000000 4 C 1.378085 2.118253 2.411593 0.000000 5 H 2.125598 3.064631 1.069640 2.664094 0.000000 6 H 2.144389 2.461524 1.073991 3.385386 1.826997 7 H 2.142218 2.460022 3.387101 1.072665 3.728021 8 H 2.123543 3.063868 2.661680 1.069377 2.466350 9 C 2.852624 3.597556 2.740683 2.696817 2.668903 10 H 3.582467 4.466434 3.297954 3.231732 2.864332 11 C 2.715887 3.263457 3.249242 2.153910 3.424134 12 C 2.745541 3.317624 2.184444 3.237422 2.370177 13 H 2.633155 2.814547 3.389756 2.369810 3.865835 14 H 3.471094 4.046927 4.107067 2.521271 4.130349 15 H 3.529426 4.139812 2.593367 4.101538 2.519516 16 H 2.694160 2.907714 2.390015 3.427432 2.972790 6 7 8 9 10 6 H 0.000000 7 H 4.277166 0.000000 8 H 3.725920 1.829131 0.000000 9 C 3.535503 3.458961 2.587832 0.000000 10 H 4.131253 4.022437 2.752007 1.075285 0.000000 11 C 4.120155 2.525246 2.345612 1.377762 2.117452 12 C 2.606952 4.100928 3.359015 1.382690 2.121676 13 H 4.098043 2.505201 2.960693 2.124682 3.064325 14 H 5.058332 2.614467 2.476441 2.141323 2.457791 15 H 2.768662 5.045792 4.060686 2.143885 2.460352 16 H 2.554590 4.138483 3.851301 2.126012 3.064779 11 12 13 14 15 11 C 0.000000 12 C 2.412399 0.000000 13 H 1.069832 2.665499 0.000000 14 H 1.072726 3.387193 1.829014 0.000000 15 H 3.385462 1.073658 3.729078 4.276108 0.000000 16 H 2.666132 1.070035 2.471553 3.730089 1.826912 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 -1.397897 -0.053346 0.299016 2 1 0 -1.839788 -0.089138 1.278553 3 6 0 -1.099824 1.178396 -0.254473 4 6 0 -0.993802 -1.230564 -0.292576 5 1 0 -0.784974 1.236932 -1.275047 6 1 0 -1.442204 2.088379 0.201776 7 1 0 -1.230154 -2.183086 0.140381 8 1 0 -0.640409 -1.225031 -1.301858 9 6 0 1.389141 0.032088 -0.303133 10 1 0 1.810764 0.026047 -1.292291 11 6 0 1.077835 -1.169932 0.293916 12 6 0 1.022743 1.241569 0.257883 13 1 0 0.749732 -1.191384 1.311966 14 1 0 1.367116 -2.103511 -0.148223 15 1 0 1.295277 2.171627 -0.204132 16 1 0 0.725458 1.279903 1.285076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5803773 3.8423225 2.4076780 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 230.1343387238 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) = -231.606889580 A.U. after 12 cycles Convg = 0.4031D-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 -0.022145831 0.006190682 -0.006638832 2 1 0.000853380 -0.000098857 0.000439655 3 6 0.018322312 -0.006178514 0.000481059 4 6 0.021739885 0.002496662 0.005976288 5 1 -0.011617164 0.002311123 -0.001740048 6 1 0.000130790 0.000056748 -0.001143903 7 1 -0.003611704 0.000336555 -0.001983568 8 1 -0.013357092 -0.002512862 -0.005092394 9 6 0.023097903 0.003294977 0.011610304 10 1 -0.000833127 0.000111636 -0.000428219 11 6 -0.022691539 0.002395235 -0.003017437 12 6 -0.016808617 -0.006783326 -0.006391588 13 1 0.012587001 -0.002475803 0.001947792 14 1 0.003672031 -0.000597512 0.001777906 15 1 0.000460426 -0.000705627 0.000829342 16 1 0.010201347 0.002158884 0.003373642 ------------------------------------------------------------------- Cartesian Forces: Max 0.023097903 RMS 0.008804506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007722683 RMS 0.002966106 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03793 0.00750 0.01179 0.01207 0.01402 Eigenvalues --- 0.01643 0.01967 0.02196 0.02249 0.02290 Eigenvalues --- 0.02413 0.02738 0.02780 0.03066 0.03264 Eigenvalues --- 0.03444 0.07137 0.09321 0.10458 0.10610 Eigenvalues --- 0.11818 0.12204 0.12276 0.12436 0.15244 Eigenvalues --- 0.15473 0.16579 0.17631 0.28298 0.36067 Eigenvalues --- 0.36883 0.37144 0.38372 0.38445 0.39006 Eigenvalues --- 0.39023 0.39537 0.40007 0.40229 0.45888 Eigenvalues --- 0.48471 0.488611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00001 0.11956 -0.12203 0.00374 0.17357 R6 R7 R8 R9 R10 1 -0.15198 0.01057 0.02775 0.00204 0.00648 R11 R12 R13 R14 R15 1 -0.15446 -0.34609 -0.23424 -0.00770 -0.00589 R16 R17 R18 R19 R20 1 -0.00222 0.17348 0.38004 0.05605 0.20032 R21 R22 R23 R24 R25 1 0.02932 0.00036 -0.24562 0.19799 0.01055 R26 R27 R28 R29 R30 1 0.05150 0.00008 -0.12201 0.11997 -0.00219 R31 R32 R33 A1 A2 1 -0.00614 0.00580 0.00188 -0.02083 0.02364 A3 A4 A5 A6 A7 1 -0.00385 -0.04239 -0.03094 -0.00022 0.03832 A8 A9 A10 A11 A12 1 0.04322 -0.01501 0.02290 -0.02145 -0.00205 A13 A14 A15 A16 A17 1 0.04352 0.03641 -0.01346 -0.03091 -0.04287 A18 D1 D2 D3 D4 1 -0.00038 0.10750 -0.16208 0.11396 -0.15561 D5 D6 D7 D8 D9 1 -0.18325 0.12772 -0.19328 0.11769 0.12453 D10 D11 D12 D13 D14 1 -0.18432 0.11801 -0.19083 -0.16553 0.10678 D15 D16 1 -0.16257 0.10974 RFO step: Lambda0=1.386267702D-04 Lambda=-1.48958049D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.01895171 RMS(Int)= 0.00074117 Iteration 2 RMS(Cart)= 0.00053360 RMS(Int)= 0.00051926 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00051926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03182 0.00016 0.00000 -0.00007 -0.00007 2.03175 R2 2.61328 -0.00507 0.00000 0.00062 0.00060 2.61388 R3 2.60420 -0.00084 0.00000 0.00264 0.00261 2.60682 R4 5.39068 0.00334 0.00000 0.01388 0.01389 5.40457 R5 5.13228 -0.00148 0.00000 -0.01688 -0.01699 5.11530 R6 5.18832 -0.00220 0.00000 -0.03270 -0.03291 5.15541 R7 4.97594 0.00421 0.00000 0.06973 0.06996 5.04590 R8 5.09123 0.00248 0.00000 0.04552 0.04579 5.13702 R9 2.02133 -0.00110 0.00000 0.00095 0.00099 2.02232 R10 2.02955 0.00002 0.00000 0.00122 0.00122 2.03077 R11 5.17914 -0.00233 0.00000 -0.03226 -0.03255 5.14659 R12 4.12800 -0.00290 0.00000 -0.07470 -0.07450 4.05350 R13 4.90075 -0.00105 0.00000 -0.05370 -0.05369 4.84707 R14 4.51647 0.00269 0.00000 0.02200 0.02185 4.53832 R15 2.02704 0.00005 0.00000 0.00117 0.00117 2.02821 R16 2.02083 -0.00135 0.00000 0.00036 0.00042 2.02125 R17 5.09624 -0.00079 0.00000 -0.00789 -0.00803 5.08821 R18 4.07030 -0.00439 0.00000 -0.05663 -0.05646 4.01384 R19 4.47829 0.00262 0.00000 0.02642 0.02625 4.50454 R20 4.76451 0.00000 0.00000 -0.01243 -0.01245 4.75206 R21 5.04350 0.00292 0.00000 0.05411 0.05449 5.09798 R22 4.47899 0.00335 0.00000 0.03131 0.03106 4.51005 R23 4.92643 -0.00161 0.00000 -0.06119 -0.06119 4.86523 R24 4.77202 0.00000 0.00000 -0.01295 -0.01295 4.75907 R25 4.89029 0.00538 0.00000 0.08779 0.08805 4.97834 R26 4.43256 0.00323 0.00000 0.03580 0.03559 4.46815 R27 2.03199 0.00018 0.00000 -0.00008 -0.00008 2.03191 R28 2.60359 -0.00108 0.00000 0.00261 0.00261 2.60620 R29 2.61290 -0.00525 0.00000 0.00059 0.00058 2.61348 R30 2.02169 -0.00117 0.00000 0.00042 0.00046 2.02215 R31 2.02716 0.00001 0.00000 0.00115 0.00116 2.02832 R32 2.02892 -0.00008 0.00000 0.00132 0.00131 2.03023 R33 2.02207 -0.00095 0.00000 0.00095 0.00097 2.02304 A1 2.07472 0.00088 0.00000 0.00082 0.00056 2.07528 A2 2.07507 0.00076 0.00000 0.00013 -0.00012 2.07495 A3 2.12451 -0.00214 0.00000 -0.00742 -0.00811 2.11641 A4 2.08756 -0.00034 0.00000 -0.00376 -0.00487 2.08269 A5 2.11290 -0.00044 0.00000 -0.00687 -0.00767 2.10523 A6 2.04070 -0.00097 0.00000 -0.01117 -0.01203 2.02867 A7 2.11844 -0.00010 0.00000 -0.00678 -0.00798 2.11047 A8 2.09168 -0.00111 0.00000 -0.00484 -0.00627 2.08541 A9 2.04694 -0.00070 0.00000 -0.00860 -0.00988 2.03706 A10 2.07411 0.00067 0.00000 0.00012 -0.00013 2.07398 A11 2.07380 0.00081 0.00000 0.00075 0.00049 2.07430 A12 2.12639 -0.00198 0.00000 -0.00734 -0.00803 2.11837 A13 2.09343 -0.00096 0.00000 -0.00489 -0.00629 2.08714 A14 2.11734 -0.00019 0.00000 -0.00678 -0.00800 2.10933 A15 2.04594 -0.00080 0.00000 -0.00867 -0.00995 2.03599 A16 2.11282 -0.00044 0.00000 -0.00695 -0.00777 2.10505 A17 2.08801 -0.00028 0.00000 -0.00378 -0.00483 2.08318 A18 2.04045 -0.00104 0.00000 -0.01108 -0.01198 2.02847 D1 -2.99761 0.00331 0.00000 0.03652 0.03631 -2.96130 D2 -0.17280 -0.00330 0.00000 -0.04533 -0.04515 -0.21795 D3 0.28840 0.00726 0.00000 0.08881 0.08851 0.37691 D4 3.11321 0.00065 0.00000 0.00696 0.00705 3.12026 D5 0.14706 0.00546 0.00000 0.05464 0.05440 0.20147 D6 3.03845 -0.00365 0.00000 -0.04172 -0.04155 2.99689 D7 -3.13898 0.00153 0.00000 0.00239 0.00227 -3.13671 D8 -0.24759 -0.00759 0.00000 -0.09397 -0.09369 -0.34128 D9 3.03518 -0.00374 0.00000 -0.04181 -0.04162 2.99356 D10 0.14560 0.00547 0.00000 0.05454 0.05432 0.19992 D11 -0.25093 -0.00772 0.00000 -0.09410 -0.09380 -0.34474 D12 -3.14052 0.00149 0.00000 0.00225 0.00214 -3.13838 D13 -0.17418 -0.00331 0.00000 -0.04549 -0.04529 -0.21947 D14 -2.99939 0.00330 0.00000 0.03648 0.03628 -2.96311 D15 3.11191 0.00068 0.00000 0.00684 0.00695 3.11886 D16 0.28671 0.00729 0.00000 0.08882 0.08852 0.37523 Item Value Threshold Converged? Maximum Force 0.007723 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 0.066415 0.001800 NO RMS Displacement 0.018995 0.001200 NO Predicted change in Energy=-5.734588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107546 -1.165733 -0.166050 2 1 0 -0.198582 -1.655244 0.740934 3 6 0 0.275371 0.207244 -0.160942 4 6 0 0.540139 -1.935862 -1.225624 5 1 0 0.415671 0.721652 -1.088819 6 1 0 -0.083049 0.799449 0.661053 7 1 0 0.403115 -3.000362 -1.225872 8 1 0 0.719600 -1.473931 -2.173492 9 6 0 2.801949 -0.518115 -0.873326 10 1 0 3.093392 -0.054733 -1.798789 11 6 0 2.628307 -1.885883 -0.840178 12 6 0 2.392440 0.285283 0.175258 13 1 0 2.472921 -2.376105 0.098224 14 1 0 2.951949 -2.501851 -1.657428 15 1 0 2.552527 1.347226 0.145668 16 1 0 2.259016 -0.146123 1.145907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075154 0.000000 3 C 1.383206 2.122940 0.000000 4 C 1.379468 2.119388 2.407604 0.000000 5 H 2.123362 3.061852 1.070166 2.663942 0.000000 6 H 2.140647 2.458709 1.074638 3.380805 1.821216 7 H 2.139263 2.457582 3.382179 1.073283 3.724558 8 H 2.121183 3.061014 2.659708 1.069597 2.467686 9 C 2.859975 3.591947 2.723460 2.692565 2.697737 10 H 3.579865 4.455213 3.269926 3.222773 2.876981 11 C 2.706898 3.247216 3.221622 2.124032 3.428821 12 C 2.728128 3.286188 2.145018 3.213561 2.386614 13 H 2.670176 2.840712 3.401483 2.383702 3.903517 14 H 3.478512 4.049040 4.091789 2.514682 4.140893 15 H 3.519952 4.115552 2.564958 4.087642 2.545870 16 H 2.718392 2.912256 2.401576 3.432472 3.024062 6 7 8 9 10 6 H 0.000000 7 H 4.270294 0.000000 8 H 3.721176 1.824318 0.000000 9 C 3.523281 3.469906 2.634425 0.000000 10 H 4.107338 4.030205 2.790952 1.075241 0.000000 11 C 4.100750 2.518393 2.364443 1.379144 2.118572 12 C 2.574570 4.088526 3.377848 1.382995 2.122217 13 H 4.115083 2.535158 3.008113 2.122332 3.061439 14 H 5.048282 2.632738 2.511240 2.138346 2.455275 15 H 2.740792 5.040101 4.086203 2.140107 2.457425 16 H 2.571859 4.149263 3.892465 2.123784 3.061988 11 12 13 14 15 11 C 0.000000 12 C 2.408465 0.000000 13 H 1.070075 2.663718 0.000000 14 H 1.073340 3.382292 1.824169 0.000000 15 H 3.380921 1.074349 3.724484 4.269202 0.000000 16 H 2.666022 1.070548 2.473098 3.726701 1.821186 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 -1.401518 -0.039359 0.297767 2 1 0 -1.827455 -0.065018 1.284618 3 6 0 -1.069160 1.184088 -0.255382 4 6 0 -0.992485 -1.222142 -0.282447 5 1 0 -0.802936 1.236378 -1.290585 6 1 0 -1.409714 2.098771 0.194314 7 1 0 -1.257266 -2.168561 0.148968 8 1 0 -0.692453 -1.228764 -1.309081 9 6 0 1.394372 0.023843 -0.300949 10 1 0 1.803891 0.019228 -1.295140 11 6 0 1.054210 -1.178001 0.283774 12 6 0 1.013000 1.229974 0.258048 13 1 0 0.775246 -1.202811 1.316549 14 1 0 1.357114 -2.109237 -0.155665 15 1 0 1.302395 2.159419 -0.196494 16 1 0 0.760660 1.270172 1.297654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924403 3.8814152 2.4257476 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 230.5707745653 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) = -231.612554002 A.U. after 12 cycles Convg = 0.5287D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016287568 0.004048832 -0.004947919 2 1 0.000593279 -0.000044743 0.000348814 3 6 0.013869430 -0.003767944 0.001008174 4 6 0.016003899 0.001658696 0.004542637 5 1 -0.008255154 0.002094238 -0.001216177 6 1 0.000583909 0.000024445 -0.000867979 7 1 -0.002113371 0.000220419 -0.001483160 8 1 -0.009694451 -0.002245861 -0.004187787 9 6 0.017174147 0.002054011 0.008230172 10 1 -0.000586379 0.000126281 -0.000306819 11 6 -0.016630414 0.001716090 -0.002477405 12 6 -0.012970677 -0.004123759 -0.004537652 13 1 0.009152850 -0.002367519 0.001360376 14 1 0.002191710 -0.000585162 0.001273335 15 1 -0.000146014 -0.000609593 0.000569471 16 1 0.007114804 0.001801571 0.002691919 ------------------------------------------------------------------- Cartesian Forces: Max 0.017174147 RMS 0.006472349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005513522 RMS 0.002082191 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03766 0.00779 0.01177 0.01207 0.01402 Eigenvalues --- 0.01666 0.01965 0.02185 0.02243 0.02279 Eigenvalues --- 0.02448 0.02738 0.02786 0.03076 0.03255 Eigenvalues --- 0.03444 0.07120 0.09278 0.10305 0.10448 Eigenvalues --- 0.11782 0.12133 0.12243 0.12367 0.15182 Eigenvalues --- 0.15403 0.16573 0.17629 0.28261 0.36029 Eigenvalues --- 0.36808 0.37116 0.38264 0.38388 0.38943 Eigenvalues --- 0.39022 0.39499 0.39845 0.40218 0.45873 Eigenvalues --- 0.48407 0.489081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00004 0.12020 -0.12166 0.00498 0.17593 R6 R7 R8 R9 R10 1 -0.15289 0.00935 0.02698 0.00224 0.00578 R11 R12 R13 R14 R15 1 -0.15574 -0.34463 -0.23204 -0.00933 -0.00537 R16 R17 R18 R19 R20 1 -0.00214 0.17574 0.38188 0.05560 0.20041 R21 R22 R23 R24 R25 1 0.02881 -0.00178 -0.24327 0.19797 0.00887 R26 R27 R28 R29 R30 1 0.05123 0.00014 -0.12176 0.12058 -0.00201 R31 R32 R33 A1 A2 1 -0.00565 0.00512 0.00201 -0.02122 0.02327 A3 A4 A5 A6 A7 1 -0.00337 -0.04888 -0.03651 -0.00681 0.04705 A8 A9 A10 A11 A12 1 0.05305 -0.00642 0.02266 -0.02169 -0.00168 A13 A14 A15 A16 A17 1 0.05308 0.04517 -0.00489 -0.03664 -0.04920 A18 D1 D2 D3 D4 1 -0.00716 0.10613 -0.15899 0.11131 -0.15382 D5 D6 D7 D8 D9 1 -0.18264 0.12810 -0.19271 0.11803 0.12486 D10 D11 D12 D13 D14 1 -0.18367 0.11825 -0.19028 -0.16241 0.10538 D15 D16 1 -0.16067 0.10713 RFO step: Lambda0=5.989645592D-05 Lambda=-9.42345456D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.01803845 RMS(Int)= 0.00066187 Iteration 2 RMS(Cart)= 0.00048445 RMS(Int)= 0.00044813 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00044813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03175 0.00015 0.00000 0.00014 0.00014 2.03188 R2 2.61388 -0.00269 0.00000 0.00216 0.00216 2.61604 R3 2.60682 0.00002 0.00000 0.00459 0.00462 2.61144 R4 5.40457 0.00209 0.00000 0.01266 0.01261 5.41718 R5 5.11530 -0.00100 0.00000 -0.01812 -0.01827 5.09703 R6 5.15541 -0.00148 0.00000 -0.03211 -0.03230 5.12312 R7 5.04590 0.00344 0.00000 0.07116 0.07135 5.11725 R8 5.13702 0.00214 0.00000 0.04375 0.04398 5.18099 R9 2.02232 -0.00036 0.00000 0.00205 0.00209 2.02441 R10 2.03077 0.00008 0.00000 0.00106 0.00106 2.03183 R11 5.14659 -0.00154 0.00000 -0.03048 -0.03073 5.11586 R12 4.05350 -0.00250 0.00000 -0.07582 -0.07560 3.97790 R13 4.84707 -0.00121 0.00000 -0.06168 -0.06164 4.78543 R14 4.53832 0.00156 0.00000 0.01017 0.01004 4.54836 R15 2.02821 0.00024 0.00000 0.00155 0.00153 2.02974 R16 2.02125 -0.00047 0.00000 0.00177 0.00183 2.02308 R17 5.08821 -0.00051 0.00000 -0.00896 -0.00916 5.07905 R18 4.01384 -0.00344 0.00000 -0.06094 -0.06074 3.95310 R19 4.50454 0.00165 0.00000 0.01924 0.01908 4.52362 R20 4.75206 -0.00033 0.00000 -0.02382 -0.02378 4.72828 R21 5.09798 0.00253 0.00000 0.05469 0.05502 5.15300 R22 4.51005 0.00204 0.00000 0.01978 0.01955 4.52959 R23 4.86523 -0.00162 0.00000 -0.06876 -0.06875 4.79649 R24 4.75907 -0.00034 0.00000 -0.02520 -0.02516 4.73392 R25 4.97834 0.00436 0.00000 0.09150 0.09172 5.07007 R26 4.46815 0.00213 0.00000 0.03008 0.02986 4.49801 R27 2.03191 0.00016 0.00000 0.00010 0.00010 2.03201 R28 2.60620 -0.00012 0.00000 0.00467 0.00471 2.61092 R29 2.61348 -0.00280 0.00000 0.00219 0.00220 2.61568 R30 2.02215 -0.00037 0.00000 0.00170 0.00174 2.02389 R31 2.02832 0.00021 0.00000 0.00152 0.00149 2.02981 R32 2.03023 0.00005 0.00000 0.00123 0.00121 2.03143 R33 2.02304 -0.00028 0.00000 0.00194 0.00196 2.02500 A1 2.07528 0.00039 0.00000 -0.00165 -0.00194 2.07334 A2 2.07495 0.00036 0.00000 -0.00201 -0.00229 2.07266 A3 2.11641 -0.00125 0.00000 -0.00549 -0.00621 2.11019 A4 2.08269 -0.00032 0.00000 -0.00263 -0.00348 2.07921 A5 2.10523 -0.00036 0.00000 -0.00800 -0.00858 2.09665 A6 2.02867 -0.00085 0.00000 -0.01343 -0.01409 2.01457 A7 2.11047 -0.00021 0.00000 -0.00896 -0.00998 2.10049 A8 2.08541 -0.00076 0.00000 -0.00378 -0.00502 2.08038 A9 2.03706 -0.00088 0.00000 -0.01361 -0.01475 2.02232 A10 2.07398 0.00031 0.00000 -0.00189 -0.00217 2.07181 A11 2.07430 0.00035 0.00000 -0.00155 -0.00184 2.07246 A12 2.11837 -0.00116 0.00000 -0.00571 -0.00643 2.11194 A13 2.08714 -0.00068 0.00000 -0.00408 -0.00529 2.08185 A14 2.10933 -0.00026 0.00000 -0.00885 -0.00988 2.09946 A15 2.03599 -0.00093 0.00000 -0.01348 -0.01462 2.02137 A16 2.10505 -0.00036 0.00000 -0.00803 -0.00864 2.09641 A17 2.08318 -0.00027 0.00000 -0.00273 -0.00352 2.07966 A18 2.02847 -0.00090 0.00000 -0.01336 -0.01406 2.01442 D1 -2.96130 0.00225 0.00000 0.03235 0.03216 -2.92914 D2 -0.21795 -0.00231 0.00000 -0.03943 -0.03927 -0.25722 D3 0.37691 0.00513 0.00000 0.08635 0.08610 0.46301 D4 3.12026 0.00057 0.00000 0.01457 0.01467 3.13493 D5 0.20147 0.00378 0.00000 0.04903 0.04876 0.25022 D6 2.99689 -0.00257 0.00000 -0.04138 -0.04119 2.95570 D7 -3.13671 0.00090 0.00000 -0.00493 -0.00512 3.14135 D8 -0.34128 -0.00545 0.00000 -0.09533 -0.09507 -0.43635 D9 2.99356 -0.00262 0.00000 -0.04101 -0.04080 2.95276 D10 0.19992 0.00379 0.00000 0.04917 0.04891 0.24882 D11 -0.34474 -0.00551 0.00000 -0.09493 -0.09465 -0.43939 D12 -3.13838 0.00089 0.00000 -0.00475 -0.00495 3.13986 D13 -0.21947 -0.00231 0.00000 -0.03937 -0.03918 -0.25865 D14 -2.96311 0.00226 0.00000 0.03263 0.03244 -2.93067 D15 3.11886 0.00059 0.00000 0.01460 0.01473 3.13359 D16 0.37523 0.00516 0.00000 0.08660 0.08635 0.46157 Item Value Threshold Converged? Maximum Force 0.005514 0.000450 NO RMS Force 0.002082 0.000300 NO Maximum Displacement 0.061011 0.001800 NO RMS Displacement 0.018088 0.001200 NO Predicted change in Energy=-3.938529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101681 -1.160049 -0.174368 2 1 0 -0.193523 -1.645341 0.738571 3 6 0 0.296782 0.210470 -0.168065 4 6 0 0.555220 -1.936728 -1.223537 5 1 0 0.396274 0.727345 -1.101108 6 1 0 -0.066710 0.803588 0.651774 7 1 0 0.399179 -2.999415 -1.219125 8 1 0 0.687314 -1.487984 -2.186499 9 6 0 2.809805 -0.519003 -0.861964 10 1 0 3.094653 -0.050892 -1.787163 11 6 0 2.611672 -1.886235 -0.843444 12 6 0 2.371592 0.279140 0.180547 13 1 0 2.500549 -2.386733 0.096867 14 1 0 2.955090 -2.494530 -1.659408 15 1 0 2.539862 1.340563 0.154785 16 1 0 2.272870 -0.147285 1.158661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075226 0.000000 3 C 1.384351 2.122834 0.000000 4 C 1.381913 2.120233 2.406506 0.000000 5 H 2.123179 3.059725 1.071274 2.671617 0.000000 6 H 2.136993 2.453747 1.075198 3.378301 1.814597 7 H 2.136186 2.453036 3.379138 1.074092 3.728630 8 H 2.121127 3.058867 2.666709 1.070567 2.484042 9 C 2.866647 3.584736 2.707196 2.687719 2.726849 10 H 3.576201 4.442263 3.243126 3.212906 2.890947 11 C 2.697232 3.229538 3.195468 2.091892 3.435866 12 C 2.711038 3.254971 2.105013 3.190726 2.396958 13 H 2.707930 2.866961 3.416465 2.393799 3.944692 14 H 3.482545 4.047862 4.075257 2.502099 4.152073 15 H 3.508009 4.089967 2.532340 4.071758 2.558959 16 H 2.741664 2.916119 2.406889 3.439084 3.064824 6 7 8 9 10 6 H 0.000000 7 H 4.263819 0.000000 8 H 3.725003 1.817486 0.000000 9 C 3.509272 3.477230 2.682963 0.000000 10 H 4.083230 4.035100 2.831957 1.075295 0.000000 11 C 4.079773 2.505081 2.380242 1.381638 2.119519 12 C 2.538192 4.074116 3.400357 1.384157 2.122174 13 H 4.132419 2.554010 3.051119 2.122125 3.059196 14 H 5.034919 2.642241 2.536487 2.135353 2.450951 15 H 2.707315 5.030464 4.112691 2.136500 2.452571 16 H 2.575797 4.159235 3.937202 2.123534 3.059820 11 12 13 14 15 11 C 0.000000 12 C 2.407289 0.000000 13 H 1.070995 2.670301 0.000000 14 H 1.074130 3.379223 1.817341 0.000000 15 H 3.378438 1.074987 3.727953 4.262821 0.000000 16 H 2.673416 1.071584 2.488849 3.730482 1.814592 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 -1.404965 -0.026305 0.294274 2 1 0 -1.815167 -0.042939 1.288038 3 6 0 -1.039177 1.190259 -0.255816 4 6 0 -0.988860 -1.215658 -0.273158 5 1 0 -0.817506 1.243722 -1.302540 6 1 0 -1.375068 2.108048 0.192393 7 1 0 -1.277780 -2.154547 0.161223 8 1 0 -0.741656 -1.239133 -1.314529 9 6 0 1.399837 0.016177 -0.296445 10 1 0 1.798377 0.013002 -1.295151 11 6 0 1.029921 -1.186473 0.274274 12 6 0 1.002029 1.220598 0.257641 13 1 0 0.798351 -1.221077 1.319362 14 1 0 1.343781 -2.114467 -0.166266 15 1 0 1.304221 2.148080 -0.194082 16 1 0 0.789741 1.267726 1.306929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5972812 3.9258772 2.4423910 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 230.9720814812 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) = -231.616439142 A.U. after 11 cycles Convg = 0.3815D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010528004 0.002422076 -0.003247830 2 1 0.000305913 -0.000015495 0.000247303 3 6 0.009213085 -0.001974186 0.001167025 4 6 0.010472549 0.000902671 0.003061391 5 1 -0.005069537 0.001536546 -0.000713895 6 1 0.000686209 -0.000029227 -0.000544181 7 1 -0.000953134 0.000097599 -0.000923521 8 1 -0.006127941 -0.001688983 -0.002971638 9 6 0.011220068 0.001159440 0.005229488 10 1 -0.000305835 0.000123235 -0.000196509 11 6 -0.010811605 0.001039137 -0.001843312 12 6 -0.008768779 -0.002073853 -0.002915223 13 1 0.005769414 -0.001852806 0.000826704 14 1 0.001031868 -0.000466123 0.000740890 15 1 -0.000409504 -0.000444959 0.000291294 16 1 0.004275233 0.001264928 0.001792013 ------------------------------------------------------------------- Cartesian Forces: Max 0.011220068 RMS 0.004198998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003466139 RMS 0.001305581 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03736 0.00806 0.01175 0.01206 0.01401 Eigenvalues --- 0.01678 0.01967 0.02172 0.02235 0.02268 Eigenvalues --- 0.02468 0.02732 0.02805 0.03081 0.03244 Eigenvalues --- 0.03433 0.07070 0.09225 0.10111 0.10243 Eigenvalues --- 0.11738 0.12054 0.12193 0.12299 0.15100 Eigenvalues --- 0.15310 0.16563 0.17630 0.28213 0.35988 Eigenvalues --- 0.36716 0.37085 0.38077 0.38359 0.38890 Eigenvalues --- 0.39022 0.39467 0.39643 0.40191 0.45852 Eigenvalues --- 0.48323 0.489341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00009 0.12084 -0.12146 0.00592 0.17817 R6 R7 R8 R9 R10 1 -0.15394 0.00830 0.02588 0.00241 0.00502 R11 R12 R13 R14 R15 1 -0.15717 -0.34323 -0.22959 -0.01045 -0.00476 R16 R17 R18 R19 R20 1 -0.00217 0.17792 0.38361 0.05529 0.20058 R21 R22 R23 R24 R25 1 0.02787 -0.00355 -0.24067 0.19810 0.00722 R26 R27 R28 R29 R30 1 0.05119 0.00018 -0.12169 0.12120 -0.00190 R31 R32 R33 A1 A2 1 -0.00506 0.00437 0.00208 -0.02152 0.02289 A3 A4 A5 A6 A7 1 -0.00291 -0.05460 -0.04134 -0.01252 0.05519 A8 A9 A10 A11 A12 1 0.06217 0.00231 0.02242 -0.02185 -0.00133 A13 A14 A15 A16 A17 1 0.06187 0.05334 0.00378 -0.04162 -0.05476 A18 D1 D2 D3 D4 1 -0.01302 0.10520 -0.15599 0.10893 -0.15226 D5 D6 D7 D8 D9 1 -0.18137 0.12821 -0.19134 0.11825 0.12486 D10 D11 D12 D13 D14 1 -0.18237 0.11829 -0.18894 -0.15937 0.10432 D15 D16 1 -0.15901 0.10468 RFO step: Lambda0=2.234465112D-05 Lambda=-4.73267561D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.01814661 RMS(Int)= 0.00059408 Iteration 2 RMS(Cart)= 0.00046158 RMS(Int)= 0.00037534 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00037534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03188 0.00013 0.00000 0.00039 0.00039 2.03227 R2 2.61604 -0.00116 0.00000 0.00344 0.00347 2.61951 R3 2.61144 0.00044 0.00000 0.00612 0.00619 2.61763 R4 5.41718 0.00115 0.00000 0.01230 0.01219 5.42937 R5 5.09703 -0.00056 0.00000 -0.01905 -0.01924 5.07779 R6 5.12312 -0.00085 0.00000 -0.03239 -0.03257 5.09055 R7 5.11725 0.00242 0.00000 0.06912 0.06928 5.18653 R8 5.18099 0.00153 0.00000 0.03764 0.03784 5.21884 R9 2.02441 0.00004 0.00000 0.00270 0.00274 2.02716 R10 2.03183 0.00008 0.00000 0.00079 0.00077 2.03260 R11 5.11586 -0.00085 0.00000 -0.02928 -0.02951 5.08635 R12 3.97790 -0.00184 0.00000 -0.07850 -0.07827 3.89963 R13 4.78543 -0.00103 0.00000 -0.06973 -0.06966 4.71577 R14 4.54836 0.00066 0.00000 -0.00454 -0.00466 4.54370 R15 2.02974 0.00031 0.00000 0.00172 0.00166 2.03140 R16 2.02308 0.00007 0.00000 0.00291 0.00298 2.02606 R17 5.07905 -0.00025 0.00000 -0.00968 -0.00991 5.06914 R18 3.95310 -0.00240 0.00000 -0.06527 -0.06503 3.88807 R19 4.52362 0.00081 0.00000 0.00842 0.00827 4.53190 R20 4.72828 -0.00045 0.00000 -0.03628 -0.03619 4.69209 R21 5.15300 0.00184 0.00000 0.05131 0.05160 5.20460 R22 4.52959 0.00095 0.00000 0.00551 0.00529 4.53489 R23 4.79649 -0.00127 0.00000 -0.07617 -0.07614 4.72034 R24 4.73392 -0.00048 0.00000 -0.03873 -0.03864 4.69528 R25 5.07007 0.00306 0.00000 0.09220 0.09240 5.16247 R26 4.49801 0.00114 0.00000 0.02098 0.02075 4.51876 R27 2.03201 0.00014 0.00000 0.00033 0.00033 2.03234 R28 2.61092 0.00038 0.00000 0.00630 0.00638 2.61730 R29 2.61568 -0.00121 0.00000 0.00355 0.00358 2.61925 R30 2.02389 0.00010 0.00000 0.00267 0.00271 2.02660 R31 2.02981 0.00029 0.00000 0.00167 0.00162 2.03143 R32 2.03143 0.00008 0.00000 0.00099 0.00096 2.03239 R33 2.02500 0.00008 0.00000 0.00248 0.00250 2.02749 A1 2.07334 0.00006 0.00000 -0.00385 -0.00415 2.06919 A2 2.07266 0.00009 0.00000 -0.00382 -0.00410 2.06856 A3 2.11019 -0.00056 0.00000 -0.00411 -0.00487 2.10533 A4 2.07921 -0.00025 0.00000 -0.00185 -0.00251 2.07670 A5 2.09665 -0.00025 0.00000 -0.00874 -0.00915 2.08750 A6 2.01457 -0.00058 0.00000 -0.01410 -0.01460 1.99997 A7 2.10049 -0.00020 0.00000 -0.01038 -0.01116 2.08933 A8 2.08038 -0.00045 0.00000 -0.00281 -0.00383 2.07655 A9 2.02232 -0.00077 0.00000 -0.01696 -0.01790 2.00441 A10 2.07181 0.00007 0.00000 -0.00354 -0.00382 2.06799 A11 2.07246 0.00005 0.00000 -0.00355 -0.00384 2.06862 A12 2.11194 -0.00053 0.00000 -0.00470 -0.00545 2.10649 A13 2.08185 -0.00042 0.00000 -0.00337 -0.00434 2.07751 A14 2.09946 -0.00021 0.00000 -0.01009 -0.01087 2.08858 A15 2.02137 -0.00079 0.00000 -0.01662 -0.01756 2.00380 A16 2.09641 -0.00025 0.00000 -0.00867 -0.00910 2.08731 A17 2.07966 -0.00023 0.00000 -0.00204 -0.00264 2.07701 A18 2.01442 -0.00061 0.00000 -0.01405 -0.01457 1.99985 D1 -2.92914 0.00136 0.00000 0.02917 0.02901 -2.90013 D2 -0.25722 -0.00138 0.00000 -0.03324 -0.03310 -0.29031 D3 0.46301 0.00321 0.00000 0.08347 0.08327 0.54628 D4 3.13493 0.00047 0.00000 0.02106 0.02116 -3.12709 D5 0.25022 0.00224 0.00000 0.04038 0.04011 0.29033 D6 2.95570 -0.00159 0.00000 -0.04163 -0.04145 2.91426 D7 3.14135 0.00038 0.00000 -0.01390 -0.01414 3.12721 D8 -0.43635 -0.00345 0.00000 -0.09591 -0.09569 -0.53205 D9 2.95276 -0.00160 0.00000 -0.04068 -0.04048 2.91228 D10 0.24882 0.00225 0.00000 0.04081 0.04053 0.28936 D11 -0.43939 -0.00347 0.00000 -0.09492 -0.09469 -0.53408 D12 3.13986 0.00039 0.00000 -0.01343 -0.01367 3.12619 D13 -0.25865 -0.00137 0.00000 -0.03283 -0.03266 -0.29131 D14 -2.93067 0.00137 0.00000 0.02975 0.02958 -2.90109 D15 3.13359 0.00049 0.00000 0.02142 0.02156 -3.12803 D16 0.46157 0.00323 0.00000 0.08401 0.08380 0.54537 Item Value Threshold Converged? Maximum Force 0.003466 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 0.053877 0.001800 NO RMS Displacement 0.018216 0.001200 NO Predicted change in Energy=-2.245867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095787 -1.153621 -0.183981 2 1 0 -0.190052 -1.634892 0.734291 3 6 0 0.318603 0.214502 -0.173608 4 6 0 0.571549 -1.938221 -1.221671 5 1 0 0.382030 0.737957 -1.107798 6 1 0 -0.046615 0.806142 0.647068 7 1 0 0.401788 -2.999618 -1.208153 8 1 0 0.658803 -1.508408 -2.200008 9 6 0 2.818152 -0.520553 -0.849301 10 1 0 3.098826 -0.047912 -1.773674 11 6 0 2.594093 -1.887323 -0.847593 12 6 0 2.349907 0.274435 0.185047 13 1 0 2.524483 -2.402147 0.090607 14 1 0 2.952291 -2.486242 -1.665266 15 1 0 2.523042 1.335594 0.159561 16 1 0 2.279624 -0.142782 1.171005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075430 0.000000 3 C 1.386187 2.122091 0.000000 4 C 1.385189 2.120810 2.407620 0.000000 5 H 2.124486 3.057938 1.072724 2.685296 0.000000 6 H 2.133446 2.446800 1.075608 3.377254 1.807744 7 H 2.133137 2.446598 3.377539 1.074972 3.738975 8 H 2.123024 3.057232 2.681502 1.072146 2.513103 9 C 2.873100 3.577543 2.691582 2.682475 2.754153 10 H 3.573229 4.430025 3.218496 3.203921 2.905506 11 C 2.687050 3.212094 3.170139 2.057477 3.442823 12 C 2.693804 3.224685 2.063594 3.168163 2.399758 13 H 2.744592 2.893391 3.432575 2.398177 3.985791 14 H 3.482772 4.044378 4.056523 2.482949 4.160826 15 H 3.493677 4.063863 2.495476 4.053886 2.558769 16 H 2.761689 2.918290 2.404421 3.444709 3.093462 6 7 8 9 10 6 H 0.000000 7 H 4.257549 0.000000 8 H 3.736389 1.809293 0.000000 9 C 3.493728 3.480425 2.731860 0.000000 10 H 4.059951 4.038118 2.875504 1.075469 0.000000 11 C 4.057352 2.484634 2.391224 1.385015 2.120334 12 C 2.497898 4.056550 3.424448 1.386049 2.121644 13 H 4.148893 2.559216 3.086494 2.123691 3.057423 14 H 5.017980 2.641510 2.549940 2.132540 2.445134 15 H 2.668543 5.016416 4.138998 2.133114 2.446020 16 H 2.566390 4.165114 3.981925 2.124702 3.057977 11 12 13 14 15 11 C 0.000000 12 C 2.408146 0.000000 13 H 1.072431 2.683931 0.000000 14 H 1.074988 3.377553 1.809194 0.000000 15 H 3.377367 1.075493 3.738377 4.256840 0.000000 16 H 2.686457 1.072904 2.516336 3.740150 1.807724 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 -1.408540 -0.013271 0.288118 2 1 0 -1.805284 -0.021471 1.287655 3 6 0 -1.008671 1.197257 -0.256164 4 6 0 -0.983693 -1.210219 -0.264666 5 1 0 -0.825644 1.257596 -1.311436 6 1 0 -1.337532 2.116931 0.194370 7 1 0 -1.292030 -2.140340 0.177337 8 1 0 -0.786965 -1.255202 -1.317648 9 6 0 1.405888 0.008378 -0.289144 10 1 0 1.796721 0.006695 -1.291082 11 6 0 1.004302 -1.195604 0.265312 12 6 0 0.990030 1.212486 0.257044 13 1 0 0.816070 -1.245881 1.319897 14 1 0 1.325091 -2.119844 -0.180193 15 1 0 1.302335 2.136908 -0.195276 16 1 0 0.811338 1.270442 1.313374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5974039 3.9763906 2.4581656 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 231.3756634245 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) = -231.618646058 A.U. after 12 cycles Convg = 0.5499D-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 -0.004999206 0.001069033 -0.001554224 2 1 0.000051958 -0.000008326 0.000137374 3 6 0.004498354 -0.000596186 0.000924595 4 6 0.005149860 0.000211076 0.001525097 5 1 -0.002216818 0.000785193 -0.000291438 6 1 0.000428287 -0.000046339 -0.000215826 7 1 -0.000228421 -0.000029982 -0.000367066 8 1 -0.002758121 -0.000887030 -0.001559507 9 6 0.005386252 0.000489039 0.002431058 10 1 -0.000053323 0.000093594 -0.000099908 11 6 -0.005244797 0.000343471 -0.001112040 12 6 -0.004388949 -0.000546992 -0.001344170 13 1 0.002575707 -0.001033882 0.000389384 14 1 0.000286483 -0.000265943 0.000231762 15 1 -0.000313250 -0.000202140 0.000069539 16 1 0.001825985 0.000625415 0.000835369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005386252 RMS 0.002009422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001588219 RMS 0.000613558 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.03707 0.00835 0.01174 0.01205 0.01399 Eigenvalues --- 0.01683 0.01973 0.02158 0.02223 0.02259 Eigenvalues --- 0.02475 0.02721 0.02825 0.03075 0.03232 Eigenvalues --- 0.03414 0.06998 0.09158 0.09888 0.10003 Eigenvalues --- 0.11688 0.11972 0.12131 0.12238 0.15002 Eigenvalues --- 0.15196 0.16547 0.17629 0.28152 0.35944 Eigenvalues --- 0.36616 0.37054 0.37858 0.38335 0.38848 Eigenvalues --- 0.39021 0.39418 0.39440 0.40147 0.45824 Eigenvalues --- 0.48218 0.489391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00012 0.12154 -0.12135 0.00656 0.18009 R6 R7 R8 R9 R10 1 -0.15524 0.00783 0.02481 0.00254 0.00425 R11 R12 R13 R14 R15 1 -0.15885 -0.34229 -0.22735 -0.01097 -0.00411 R16 R17 R18 R19 R20 1 -0.00229 0.17986 0.38490 0.05527 0.20069 R21 R22 R23 R24 R25 1 0.02693 -0.00483 -0.23832 0.19823 0.00611 R26 R27 R28 R29 R30 1 0.05159 0.00021 -0.12170 0.12186 -0.00185 R31 R32 R33 A1 A2 1 -0.00442 0.00361 0.00210 -0.02177 0.02247 A3 A4 A5 A6 A7 1 -0.00243 -0.05952 -0.04555 -0.01760 0.06234 A8 A9 A10 A11 A12 1 0.07036 0.01058 0.02214 -0.02198 -0.00097 A13 A14 A15 A16 A17 1 0.06963 0.06052 0.01199 -0.04595 -0.05948 A18 D1 D2 D3 D4 1 -0.01822 0.10472 -0.15328 0.10723 -0.15077 D5 D6 D7 D8 D9 1 -0.17934 0.12796 -0.18942 0.11788 0.12442 D10 D11 D12 D13 D14 1 -0.18032 0.11769 -0.18705 -0.15662 0.10361 D15 D16 1 -0.15742 0.10281 RFO step: Lambda0=4.916471608D-06 Lambda=-1.29449844D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01809579 RMS(Int)= 0.00047105 Iteration 2 RMS(Cart)= 0.00039377 RMS(Int)= 0.00027140 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00027140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03227 0.00011 0.00000 0.00065 0.00065 2.03292 R2 2.61951 -0.00018 0.00000 0.00463 0.00469 2.62420 R3 2.61763 0.00053 0.00000 0.00698 0.00709 2.62472 R4 5.42937 0.00042 0.00000 0.01062 0.01046 5.43984 R5 5.07779 -0.00019 0.00000 -0.01856 -0.01876 5.05902 R6 5.09055 -0.00031 0.00000 -0.03137 -0.03150 5.05905 R7 5.18653 0.00125 0.00000 0.05948 0.05959 5.24612 R8 5.21884 0.00080 0.00000 0.02618 0.02633 5.24517 R9 2.02716 0.00016 0.00000 0.00270 0.00273 2.02989 R10 2.03260 0.00005 0.00000 0.00046 0.00043 2.03303 R11 5.08635 -0.00028 0.00000 -0.02709 -0.02727 5.05908 R12 3.89963 -0.00101 0.00000 -0.07685 -0.07666 3.82297 R13 4.71577 -0.00056 0.00000 -0.07001 -0.06992 4.64584 R14 4.54370 0.00006 0.00000 -0.01959 -0.01969 4.52401 R15 2.03140 0.00027 0.00000 0.00162 0.00154 2.03295 R16 2.02606 0.00030 0.00000 0.00355 0.00362 2.02968 R17 5.06914 -0.00005 0.00000 -0.00973 -0.00997 5.05918 R18 3.88807 -0.00129 0.00000 -0.06547 -0.06526 3.82281 R19 4.53190 0.00015 0.00000 -0.00656 -0.00668 4.52521 R20 4.69209 -0.00034 0.00000 -0.04505 -0.04492 4.64717 R21 5.20460 0.00097 0.00000 0.04097 0.04118 5.24578 R22 4.53489 0.00019 0.00000 -0.01020 -0.01036 4.52453 R23 4.72034 -0.00066 0.00000 -0.07501 -0.07495 4.64539 R24 4.69528 -0.00035 0.00000 -0.04823 -0.04810 4.64718 R25 5.16247 0.00158 0.00000 0.08343 0.08358 5.24604 R26 4.51876 0.00031 0.00000 0.00661 0.00641 4.52517 R27 2.03234 0.00011 0.00000 0.00058 0.00058 2.03292 R28 2.61730 0.00053 0.00000 0.00725 0.00736 2.62466 R29 2.61925 -0.00018 0.00000 0.00483 0.00488 2.62413 R30 2.02660 0.00028 0.00000 0.00312 0.00316 2.02976 R31 2.03143 0.00026 0.00000 0.00159 0.00151 2.03294 R32 2.03239 0.00007 0.00000 0.00067 0.00062 2.03300 R33 2.02749 0.00017 0.00000 0.00240 0.00241 2.02990 A1 2.06919 -0.00011 0.00000 -0.00549 -0.00571 2.06348 A2 2.06856 -0.00005 0.00000 -0.00499 -0.00519 2.06337 A3 2.10533 -0.00006 0.00000 -0.00239 -0.00305 2.10228 A4 2.07670 -0.00015 0.00000 -0.00137 -0.00182 2.07488 A5 2.08750 -0.00014 0.00000 -0.00907 -0.00933 2.07817 A6 1.99997 -0.00025 0.00000 -0.01265 -0.01299 1.98698 A7 2.08933 -0.00012 0.00000 -0.01075 -0.01122 2.07811 A8 2.07655 -0.00018 0.00000 -0.00157 -0.00227 2.07428 A9 2.00441 -0.00041 0.00000 -0.01703 -0.01767 1.98675 A10 2.06799 -0.00005 0.00000 -0.00453 -0.00473 2.06326 A11 2.06862 -0.00010 0.00000 -0.00499 -0.00521 2.06341 A12 2.10649 -0.00007 0.00000 -0.00338 -0.00405 2.10244 A13 2.07751 -0.00019 0.00000 -0.00238 -0.00302 2.07449 A14 2.08858 -0.00011 0.00000 -0.01019 -0.01065 2.07793 A15 2.00380 -0.00042 0.00000 -0.01651 -0.01714 1.98666 A16 2.08731 -0.00013 0.00000 -0.00887 -0.00913 2.07818 A17 2.07701 -0.00015 0.00000 -0.00168 -0.00209 2.07492 A18 1.99985 -0.00026 0.00000 -0.01257 -0.01293 1.98691 D1 -2.90013 0.00062 0.00000 0.02596 0.02582 -2.87431 D2 -0.29031 -0.00058 0.00000 -0.02537 -0.02526 -0.31557 D3 0.54628 0.00146 0.00000 0.07446 0.07432 0.62060 D4 -3.12709 0.00027 0.00000 0.02313 0.02324 -3.10385 D5 0.29033 0.00091 0.00000 0.02695 0.02672 0.31705 D6 2.91426 -0.00073 0.00000 -0.04031 -0.04018 2.87408 D7 3.12721 0.00006 0.00000 -0.02162 -0.02186 3.10535 D8 -0.53205 -0.00159 0.00000 -0.08888 -0.08876 -0.62081 D9 2.91228 -0.00073 0.00000 -0.03867 -0.03851 2.87376 D10 0.28936 0.00092 0.00000 0.02773 0.02750 0.31686 D11 -0.53408 -0.00158 0.00000 -0.08726 -0.08712 -0.62119 D12 3.12619 0.00007 0.00000 -0.02086 -0.02110 3.10509 D13 -0.29131 -0.00056 0.00000 -0.02458 -0.02444 -0.31575 D14 -2.90109 0.00063 0.00000 0.02679 0.02665 -2.87444 D15 -3.12803 0.00028 0.00000 0.02395 0.02409 -3.10394 D16 0.54537 0.00147 0.00000 0.07532 0.07518 0.62055 Item Value Threshold Converged? Maximum Force 0.001588 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.048468 0.001800 NO RMS Displacement 0.018173 0.001200 NO Predicted change in Energy=-6.956121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090584 -1.146955 -0.193520 2 1 0 -0.190049 -1.624235 0.728836 3 6 0 0.339577 0.219107 -0.176963 4 6 0 0.587928 -1.940756 -1.219036 5 1 0 0.374584 0.751439 -1.109292 6 1 0 -0.026427 0.807221 0.646190 7 1 0 0.410249 -3.001428 -1.192063 8 1 0 0.636995 -1.534056 -2.211906 9 6 0 2.825999 -0.522201 -0.836746 10 1 0 3.106838 -0.045091 -1.759127 11 6 0 2.576871 -1.888482 -0.853436 12 6 0 2.328654 0.271584 0.188362 13 1 0 2.542221 -2.420574 0.078966 14 1 0 2.944126 -2.476532 -1.676015 15 1 0 2.505349 1.332433 0.160724 16 1 0 2.278808 -0.134562 1.181549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075774 0.000000 3 C 1.388667 2.121056 0.000000 4 C 1.388940 2.121235 2.410934 0.000000 5 H 2.126780 3.056361 1.074170 2.702863 0.000000 6 H 2.130166 2.438356 1.075833 3.377555 1.801565 7 H 2.130339 2.438620 3.377464 1.075789 3.753949 8 H 2.126569 3.056157 2.702412 1.074059 2.551099 9 C 2.878637 3.572404 2.677152 2.677201 2.775946 10 H 3.572536 4.421890 3.198558 3.198461 2.919239 11 C 2.677121 3.198321 3.147226 2.022942 3.447421 12 C 2.677133 3.198453 2.023028 3.147276 2.394276 13 H 2.776127 2.919210 3.447471 2.394640 4.021477 14 H 3.479694 4.041382 4.036992 2.459178 4.164555 15 H 3.479072 4.041015 2.458474 4.036584 2.547676 16 H 2.775622 2.918788 2.394003 3.447350 3.107896 6 7 8 9 10 6 H 0.000000 7 H 4.251548 0.000000 8 H 3.753721 1.801298 0.000000 9 C 3.478908 3.479750 2.776086 0.000000 10 H 4.040957 4.041420 2.919272 1.075775 0.000000 11 C 4.036441 2.459180 2.394615 1.388908 2.121139 12 C 2.458236 4.037134 3.447221 1.388630 2.120982 13 H 4.163936 2.549159 3.108681 2.126706 3.056190 14 H 4.999986 2.632538 2.549175 2.130196 2.438296 15 H 2.630859 5.000183 4.163759 2.130125 2.438276 16 H 2.547092 4.164668 4.021153 2.126781 3.056340 11 12 13 14 15 11 C 0.000000 12 C 2.410983 0.000000 13 H 1.074103 2.702831 0.000000 14 H 1.075786 3.377403 1.801283 0.000000 15 H 3.377563 1.075819 3.754079 4.251394 0.000000 16 H 2.703005 1.074179 2.551652 3.754084 1.801522 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 1.411954 -0.000308 0.279295 2 1 0 1.801141 -0.000309 1.282202 3 6 0 0.978139 -1.205583 -0.256909 4 6 0 0.978511 1.205351 -0.257051 5 1 0 0.823842 -1.275932 -1.317609 6 1 0 1.299973 -2.125966 0.197772 7 1 0 1.301839 2.125582 0.196773 8 1 0 0.824621 1.275167 -1.317734 9 6 0 -1.411996 0.000197 -0.279150 10 1 0 -1.801364 0.000382 -1.281987 11 6 0 -0.978024 1.205711 0.257013 12 6 0 -0.978570 -1.205271 0.256835 13 1 0 -0.824110 1.275851 1.317714 14 1 0 -1.301075 2.125919 -0.197049 15 1 0 -1.300982 -2.125476 -0.197765 16 1 0 -0.823969 -1.275800 1.317488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934597 4.0301651 2.4720562 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 231.7678326396 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) = -231.619319131 A.U. after 12 cycles Convg = 0.6609D-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 -0.000231727 -0.000065556 -0.000049431 2 1 -0.000076642 -0.000012076 0.000016132 3 6 0.000167927 0.000234115 0.000207485 4 6 0.000334524 -0.000180580 0.000076393 5 1 -0.000012336 0.000031868 -0.000014459 6 1 -0.000056096 0.000028657 0.000074021 7 1 0.000015696 -0.000129993 0.000059431 8 1 0.000027091 0.000011167 -0.000134741 9 6 0.000245437 -0.000015975 -0.000033662 10 1 0.000078138 0.000022745 -0.000014002 11 6 -0.000292875 -0.000171771 -0.000201868 12 6 -0.000237874 0.000256292 0.000084172 13 1 -0.000020566 -0.000070431 0.000069700 14 1 0.000004713 -0.000046724 -0.000140256 15 1 0.000030365 0.000098238 -0.000027987 16 1 0.000024225 0.000010023 0.000029071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334524 RMS 0.000128491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000306265 RMS 0.000100988 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.03681 0.00866 0.01174 0.01204 0.01399 Eigenvalues --- 0.01684 0.01979 0.02144 0.02210 0.02252 Eigenvalues --- 0.02477 0.02709 0.02837 0.03058 0.03221 Eigenvalues --- 0.03398 0.06909 0.09080 0.09668 0.09761 Eigenvalues --- 0.11634 0.11894 0.12066 0.12186 0.14901 Eigenvalues --- 0.15081 0.16527 0.17622 0.28088 0.35900 Eigenvalues --- 0.36519 0.37026 0.37651 0.38315 0.38817 Eigenvalues --- 0.39018 0.39209 0.39419 0.40091 0.45788 Eigenvalues --- 0.48101 0.489181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00014 0.12225 -0.12126 0.00706 0.18148 R6 R7 R8 R9 R10 1 -0.15652 0.00785 0.02383 0.00266 0.00355 R11 R12 R13 R14 R15 1 -0.16047 -0.34190 -0.22562 -0.01107 -0.00348 R16 R17 R18 R19 R20 1 -0.00248 0.18135 0.38584 0.05545 0.20066 R21 R22 R23 R24 R25 1 0.02603 -0.00568 -0.23652 0.19823 0.00554 R26 R27 R28 R29 R30 1 0.05235 0.00023 -0.12173 0.12254 -0.00182 R31 R32 R33 A1 A2 1 -0.00380 0.00290 0.00209 -0.02199 0.02203 A3 A4 A5 A6 A7 1 -0.00197 -0.06349 -0.04905 -0.02201 0.06799 A8 A9 A10 A11 A12 1 0.07700 0.01751 0.02183 -0.02208 -0.00061 A13 A14 A15 A16 A17 1 0.07578 0.06617 0.01882 -0.04953 -0.06323 A18 D1 D2 D3 D4 1 -0.02270 0.10457 -0.15097 0.10628 -0.14927 D5 D6 D7 D8 D9 1 -0.17702 0.12752 -0.18744 0.11711 0.12375 D10 D11 D12 D13 D14 1 -0.17800 0.11663 -0.18511 -0.15429 0.10317 D15 D16 1 -0.15586 0.10159 RFO step: Lambda0=3.452124770D-08 Lambda=-6.80259698D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207445 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.00004 0.00000 0.00016 0.00016 2.03308 R2 2.62420 0.00027 0.00000 0.00112 0.00112 2.62532 R3 2.62472 0.00024 0.00000 0.00069 0.00069 2.62541 R4 5.43984 -0.00007 0.00000 0.00118 0.00118 5.44101 R5 5.05902 0.00005 0.00000 0.00028 0.00028 5.05931 R6 5.05905 0.00007 0.00000 -0.00052 -0.00052 5.05853 R7 5.24612 0.00010 0.00000 0.00258 0.00258 5.24870 R8 5.24517 0.00010 0.00000 0.00183 0.00183 5.24699 R9 2.02989 0.00007 0.00000 0.00012 0.00012 2.03001 R10 2.03303 0.00006 0.00000 0.00012 0.00012 2.03315 R11 5.05908 0.00009 0.00000 -0.00037 -0.00037 5.05871 R12 3.82297 -0.00012 0.00000 -0.00444 -0.00444 3.81853 R13 4.64584 0.00003 0.00000 -0.00173 -0.00173 4.64412 R14 4.52401 -0.00011 0.00000 -0.00332 -0.00332 4.52069 R15 2.03295 0.00013 0.00000 0.00029 0.00028 2.03323 R16 2.02968 0.00019 0.00000 0.00040 0.00040 2.03008 R17 5.05918 0.00005 0.00000 0.00031 0.00031 5.05948 R18 3.82281 -0.00017 0.00000 -0.00376 -0.00376 3.81905 R19 4.52521 -0.00015 0.00000 -0.00424 -0.00424 4.52097 R20 4.64717 -0.00001 0.00000 -0.00290 -0.00289 4.64428 R21 5.24578 0.00009 0.00000 0.00156 0.00156 5.24734 R22 4.52453 -0.00012 0.00000 -0.00372 -0.00372 4.52081 R23 4.64539 0.00005 0.00000 -0.00127 -0.00127 4.64412 R24 4.64718 -0.00001 0.00000 -0.00298 -0.00297 4.64420 R25 5.24604 0.00010 0.00000 0.00320 0.00320 5.24925 R26 4.52517 -0.00016 0.00000 -0.00389 -0.00389 4.52128 R27 2.03292 0.00004 0.00000 0.00016 0.00016 2.03308 R28 2.62466 0.00027 0.00000 0.00073 0.00074 2.62539 R29 2.62413 0.00031 0.00000 0.00118 0.00118 2.62531 R30 2.02976 0.00015 0.00000 0.00032 0.00032 2.03008 R31 2.03294 0.00014 0.00000 0.00029 0.00029 2.03323 R32 2.03300 0.00008 0.00000 0.00016 0.00016 2.03316 R33 2.02990 0.00005 0.00000 0.00010 0.00010 2.03001 A1 2.06348 -0.00008 0.00000 -0.00083 -0.00083 2.06265 A2 2.06337 -0.00007 0.00000 -0.00060 -0.00060 2.06277 A3 2.10228 0.00016 0.00000 0.00111 0.00111 2.10339 A4 2.07488 -0.00003 0.00000 -0.00003 -0.00003 2.07485 A5 2.07817 -0.00001 0.00000 -0.00121 -0.00121 2.07696 A6 1.98698 0.00003 0.00000 -0.00046 -0.00046 1.98652 A7 2.07811 -0.00004 0.00000 -0.00099 -0.00099 2.07712 A8 2.07428 0.00001 0.00000 0.00064 0.00064 2.07492 A9 1.98675 0.00003 0.00000 -0.00040 -0.00040 1.98635 A10 2.06326 -0.00005 0.00000 -0.00049 -0.00049 2.06277 A11 2.06341 -0.00007 0.00000 -0.00074 -0.00074 2.06267 A12 2.10244 0.00014 0.00000 0.00092 0.00092 2.10335 A13 2.07449 -0.00002 0.00000 0.00041 0.00041 2.07490 A14 2.07793 -0.00002 0.00000 -0.00078 -0.00078 2.07715 A15 1.98666 0.00004 0.00000 -0.00031 -0.00031 1.98636 A16 2.07818 -0.00001 0.00000 -0.00118 -0.00118 2.07699 A17 2.07492 -0.00004 0.00000 -0.00011 -0.00011 2.07481 A18 1.98691 0.00004 0.00000 -0.00041 -0.00041 1.98651 D1 -2.87431 0.00004 0.00000 0.00286 0.00286 -2.87145 D2 -0.31557 0.00002 0.00000 -0.00042 -0.00042 -0.31599 D3 0.62060 0.00002 0.00000 0.00399 0.00399 0.62459 D4 -3.10385 0.00000 0.00000 0.00071 0.00071 -3.10314 D5 0.31705 -0.00005 0.00000 -0.00173 -0.00173 0.31532 D6 2.87408 -0.00004 0.00000 -0.00324 -0.00324 2.87084 D7 3.10535 -0.00003 0.00000 -0.00290 -0.00291 3.10244 D8 -0.62081 -0.00002 0.00000 -0.00441 -0.00441 -0.62522 D9 2.87376 -0.00003 0.00000 -0.00285 -0.00284 2.87092 D10 0.31686 -0.00005 0.00000 -0.00150 -0.00150 0.31536 D11 -0.62119 -0.00001 0.00000 -0.00399 -0.00400 -0.62519 D12 3.10509 -0.00003 0.00000 -0.00265 -0.00265 3.10244 D13 -0.31575 0.00003 0.00000 -0.00023 -0.00023 -0.31598 D14 -2.87444 0.00004 0.00000 0.00303 0.00303 -2.87141 D15 -3.10394 0.00000 0.00000 0.00086 0.00087 -3.10308 D16 0.62055 0.00002 0.00000 0.00413 0.00413 0.62468 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.006402 0.001800 NO RMS Displacement 0.002074 0.001200 NO Predicted change in Energy=-3.384433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090054 -1.146543 -0.194157 2 1 0 -0.192605 -1.623475 0.727860 3 6 0 0.340616 0.219815 -0.176136 4 6 0 0.588853 -1.941773 -1.218356 5 1 0 0.375116 0.753306 -1.107896 6 1 0 -0.026996 0.806730 0.647240 7 1 0 0.411070 -3.002521 -1.189138 8 1 0 0.637640 -1.537444 -2.212437 9 6 0 2.826537 -0.522290 -0.836115 10 1 0 3.109251 -0.044793 -1.757822 11 6 0 2.576124 -1.888705 -0.854783 12 6 0 2.327461 0.272364 0.188325 13 1 0 2.542059 -2.422779 0.076699 14 1 0 2.943324 -2.475300 -1.678624 15 1 0 2.505681 1.333020 0.159827 16 1 0 2.278125 -0.132700 1.182039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389260 2.121144 0.000000 4 C 1.389307 2.121260 2.412531 0.000000 5 H 2.127348 3.056370 1.074235 2.705797 0.000000 6 H 2.130007 2.437175 1.075898 3.378460 1.801403 7 H 2.130185 2.437431 3.378548 1.075939 3.756877 8 H 2.127465 3.056477 2.706049 1.074271 2.556651 9 C 2.879261 3.574051 2.676956 2.677363 2.776774 10 H 3.574137 4.424150 3.199545 3.200307 2.921449 11 C 2.677270 3.200151 3.147049 2.020952 3.448003 12 C 2.676860 3.199380 2.020679 3.147048 2.392309 13 H 2.777494 2.922548 3.448707 2.392394 4.023236 14 H 3.479998 4.043614 4.036731 2.457647 4.164771 15 H 3.479769 4.042805 2.457560 4.037064 2.546075 16 H 2.776590 2.921163 2.392247 3.447939 3.106486 6 7 8 9 10 6 H 0.000000 7 H 4.251421 0.000000 8 H 3.756946 1.801367 0.000000 9 C 3.479840 3.480036 2.777781 0.000000 10 H 4.042952 4.043728 2.922934 1.075860 0.000000 11 C 4.037038 2.457607 2.392556 1.389297 2.121253 12 C 2.457563 4.036685 3.448848 1.389254 2.121149 13 H 4.165968 2.545498 3.106569 2.127443 3.056467 14 H 5.000416 2.632463 2.545723 2.130190 2.437451 15 H 2.632300 5.000401 4.166146 2.130029 2.437220 16 H 2.546001 4.164642 4.023302 2.127317 3.056351 11 12 13 14 15 11 C 0.000000 12 C 2.412494 0.000000 13 H 1.074270 2.705976 0.000000 14 H 1.075938 3.378526 1.801369 0.000000 15 H 3.378448 1.075902 3.756895 4.251439 0.000000 16 H 2.705735 1.074234 2.556540 3.756814 1.801398 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 -1.412575 -0.000147 -0.277627 2 1 0 -1.804325 -0.000470 -1.279628 3 6 0 -0.977122 -1.206227 0.256972 4 6 0 -0.977405 1.206305 0.256485 5 1 0 -0.822548 -1.277921 1.317607 6 1 0 -1.301171 -2.125749 -0.198032 7 1 0 -1.301077 2.125672 -0.199196 8 1 0 -0.823385 1.278730 1.317188 9 6 0 1.412646 -0.000128 0.277594 10 1 0 1.804514 -0.000440 1.279549 11 6 0 0.977367 1.206297 -0.256461 12 6 0 0.977111 -1.206197 -0.256949 13 1 0 0.823156 1.278678 -1.317138 14 1 0 1.301075 2.125691 0.199139 15 1 0 1.301167 -2.125748 0.198000 16 1 0 0.822466 -1.277862 -1.317575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903259 4.0327720 2.4711275 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 231.7459304678 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) = -231.619322350 A.U. after 13 cycles Convg = 0.4939D-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 0.000043015 -0.000064264 -0.000035184 2 1 -0.000006499 -0.000005987 -0.000008903 3 6 0.000054269 -0.000023872 -0.000079237 4 6 0.000008496 0.000097219 -0.000007792 5 1 -0.000015409 -0.000005944 -0.000007766 6 1 0.000004752 0.000044653 0.000060603 7 1 -0.000001173 -0.000037978 0.000019490 8 1 0.000004867 0.000018136 0.000032600 9 6 -0.000041686 -0.000064203 -0.000047818 10 1 0.000008826 -0.000008941 0.000001773 11 6 -0.000027258 0.000035571 0.000081909 12 6 -0.000039680 -0.000074532 0.000041238 13 1 -0.000000531 0.000032570 -0.000006854 14 1 0.000005937 -0.000007887 -0.000042261 15 1 -0.000015630 0.000069387 -0.000005625 16 1 0.000017705 -0.000003928 0.000003826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097219 RMS 0.000038268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080659 RMS 0.000022713 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.03696 0.00633 0.01191 0.01204 0.01399 Eigenvalues --- 0.01683 0.01976 0.02143 0.02209 0.02253 Eigenvalues --- 0.02498 0.02708 0.02863 0.03056 0.03220 Eigenvalues --- 0.03473 0.07080 0.09075 0.09659 0.09759 Eigenvalues --- 0.11631 0.11889 0.12070 0.12170 0.14898 Eigenvalues --- 0.15079 0.16526 0.17644 0.28100 0.35897 Eigenvalues --- 0.36516 0.37078 0.37648 0.38321 0.38818 Eigenvalues --- 0.39018 0.39206 0.39419 0.40111 0.45786 Eigenvalues --- 0.48095 0.489161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00014 0.12303 -0.12135 0.00885 0.17954 R6 R7 R8 R9 R10 1 -0.15811 0.00967 0.02586 0.00269 0.00435 R11 R12 R13 R14 R15 1 -0.16226 -0.34864 -0.23066 -0.01457 -0.00298 R16 R17 R18 R19 R20 1 -0.00258 0.17943 0.37928 0.05148 0.19402 R21 R22 R23 R24 R25 1 0.02725 -0.00958 -0.24120 0.19147 0.00791 R26 R27 R28 R29 R30 1 0.04878 0.00023 -0.12173 0.12340 -0.00198 R31 R32 R33 A1 A2 1 -0.00331 0.00366 0.00212 -0.02199 0.02188 A3 A4 A5 A6 A7 1 -0.00244 -0.06419 -0.05004 -0.02317 0.06698 A8 A9 A10 A11 A12 1 0.07700 0.01735 0.02178 -0.02206 -0.00120 A13 A14 A15 A16 A17 1 0.07563 0.06529 0.01873 -0.05060 -0.06385 A18 D1 D2 D3 D4 1 -0.02381 0.10852 -0.15085 0.11218 -0.14719 D5 D6 D7 D8 D9 1 -0.17851 0.12293 -0.19087 0.11057 0.11960 D10 D11 D12 D13 D14 1 -0.17922 0.11060 -0.18822 -0.15390 0.10725 D15 D16 1 -0.15359 0.10755 RFO step: Lambda0=1.037785480D-08 Lambda=-3.87467281D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062025 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62532 0.00001 0.00000 0.00001 0.00001 2.62533 R3 2.62541 -0.00006 0.00000 -0.00012 -0.00012 2.62529 R4 5.44101 0.00001 0.00000 -0.00058 -0.00058 5.44043 R5 5.05931 -0.00003 0.00000 -0.00137 -0.00137 5.05793 R6 5.05853 -0.00001 0.00000 -0.00060 -0.00060 5.05793 R7 5.24870 -0.00003 0.00000 -0.00131 -0.00131 5.24739 R8 5.24699 0.00000 0.00000 0.00044 0.00044 5.24744 R9 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R10 2.03315 0.00008 0.00000 0.00023 0.00023 2.03338 R11 5.05871 -0.00001 0.00000 -0.00086 -0.00086 5.05785 R12 3.81853 -0.00002 0.00000 -0.00124 -0.00123 3.81730 R13 4.64412 -0.00002 0.00000 -0.00186 -0.00186 4.64225 R14 4.52069 0.00002 0.00000 -0.00031 -0.00031 4.52038 R15 2.03323 0.00004 0.00000 0.00013 0.00013 2.03336 R16 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R17 5.05948 -0.00003 0.00000 -0.00151 -0.00151 5.05797 R18 3.81905 0.00000 0.00000 -0.00160 -0.00160 3.81745 R19 4.52097 0.00002 0.00000 -0.00044 -0.00044 4.52053 R20 4.64428 0.00000 0.00000 -0.00172 -0.00172 4.64256 R21 5.24734 -0.00001 0.00000 -0.00002 -0.00002 5.24732 R22 4.52081 0.00002 0.00000 -0.00043 -0.00043 4.52038 R23 4.64412 -0.00002 0.00000 -0.00188 -0.00188 4.64224 R24 4.64420 0.00000 0.00000 -0.00165 -0.00165 4.64255 R25 5.24925 -0.00004 0.00000 -0.00171 -0.00171 5.24754 R26 4.52128 0.00002 0.00000 -0.00066 -0.00066 4.52061 R27 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R28 2.62539 -0.00005 0.00000 -0.00009 -0.00009 2.62531 R29 2.62531 0.00002 0.00000 0.00002 0.00002 2.62533 R30 2.03008 -0.00003 0.00000 -0.00005 -0.00005 2.03003 R31 2.03323 0.00004 0.00000 0.00014 0.00014 2.03336 R32 2.03316 0.00008 0.00000 0.00022 0.00022 2.03338 R33 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 A1 2.06265 0.00002 0.00000 0.00022 0.00022 2.06287 A2 2.06277 0.00000 0.00000 0.00011 0.00011 2.06288 A3 2.10339 -0.00003 0.00000 -0.00040 -0.00040 2.10298 A4 2.07485 -0.00001 0.00000 -0.00021 -0.00021 2.07464 A5 2.07696 0.00002 0.00000 0.00019 0.00019 2.07715 A6 1.98652 0.00000 0.00000 -0.00004 -0.00004 1.98648 A7 2.07712 -0.00001 0.00000 -0.00005 -0.00005 2.07708 A8 2.07492 -0.00001 0.00000 -0.00029 -0.00029 2.07463 A9 1.98635 0.00002 0.00000 0.00016 0.00016 1.98651 A10 2.06277 0.00001 0.00000 0.00012 0.00012 2.06289 A11 2.06267 0.00002 0.00000 0.00020 0.00020 2.06287 A12 2.10335 -0.00003 0.00000 -0.00037 -0.00037 2.10298 A13 2.07490 -0.00001 0.00000 -0.00029 -0.00029 2.07461 A14 2.07715 -0.00001 0.00000 -0.00005 -0.00005 2.07710 A15 1.98636 0.00002 0.00000 0.00016 0.00016 1.98651 A16 2.07699 0.00001 0.00000 0.00014 0.00014 2.07714 A17 2.07481 -0.00001 0.00000 -0.00013 -0.00013 2.07468 A18 1.98651 0.00000 0.00000 -0.00003 -0.00003 1.98647 D1 -2.87145 0.00000 0.00000 0.00064 0.00064 -2.87081 D2 -0.31599 0.00001 0.00000 0.00052 0.00052 -0.31547 D3 0.62459 0.00001 0.00000 0.00086 0.00086 0.62545 D4 -3.10314 0.00002 0.00000 0.00075 0.00075 -3.10239 D5 0.31532 0.00000 0.00000 0.00019 0.00019 0.31551 D6 2.87084 0.00000 0.00000 -0.00009 -0.00009 2.87076 D7 3.10244 -0.00001 0.00000 -0.00001 -0.00001 3.10243 D8 -0.62522 -0.00001 0.00000 -0.00029 -0.00029 -0.62551 D9 2.87092 0.00000 0.00000 -0.00011 -0.00011 2.87081 D10 0.31536 -0.00001 0.00000 0.00017 0.00017 0.31554 D11 -0.62519 -0.00001 0.00000 -0.00023 -0.00023 -0.62542 D12 3.10244 -0.00001 0.00000 0.00005 0.00005 3.10249 D13 -0.31598 0.00001 0.00000 0.00057 0.00057 -0.31541 D14 -2.87141 -0.00001 0.00000 0.00061 0.00061 -2.87080 D15 -3.10308 0.00002 0.00000 0.00071 0.00071 -3.10237 D16 0.62468 0.00000 0.00000 0.00075 0.00075 0.62543 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001742 0.001800 YES RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-1.885456D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.8793 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6773 -DE/DX = 0.0 ! ! R6 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R7 R(1,13) 2.7775 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7766 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0759 -DE/DX = 0.0001 ! ! R11 R(3,9) 2.677 -DE/DX = 0.0 ! ! R12 R(3,12) 2.0207 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4576 -DE/DX = 0.0 ! ! R14 R(3,16) 2.3922 -DE/DX = 0.0 ! ! R15 R(4,7) 1.0759 -DE/DX = 0.0 ! ! R16 R(4,8) 1.0743 -DE/DX = 0.0 ! ! R17 R(4,9) 2.6774 -DE/DX = 0.0 ! ! R18 R(4,11) 2.021 -DE/DX = 0.0 ! ! R19 R(4,13) 2.3924 -DE/DX = 0.0 ! ! R20 R(4,14) 2.4576 -DE/DX = 0.0 ! ! R21 R(5,9) 2.7768 -DE/DX = 0.0 ! ! R22 R(5,12) 2.3923 -DE/DX = 0.0 ! ! R23 R(6,12) 2.4576 -DE/DX = 0.0 ! ! R24 R(7,11) 2.4576 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7778 -DE/DX = 0.0 ! ! R26 R(8,11) 2.3926 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R31 R(11,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(12,15) 1.0759 -DE/DX = 0.0001 ! ! R33 R(12,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1813 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1881 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5152 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.8801 -DE/DX = 0.0 ! ! A5 A(1,3,6) 119.0008 -DE/DX = 0.0 ! ! A6 A(5,3,6) 113.8192 -DE/DX = 0.0 ! ! A7 A(1,4,7) 119.0104 -DE/DX = 0.0 ! ! A8 A(1,4,8) 118.8843 -DE/DX = 0.0 ! ! A9 A(7,4,8) 113.8093 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1883 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.1822 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.5132 -DE/DX = 0.0 ! ! A13 A(9,11,13) 118.8832 -DE/DX = 0.0 ! ! A14 A(9,11,14) 119.0118 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.8098 -DE/DX = 0.0 ! ! A16 A(9,12,15) 119.003 -DE/DX = 0.0 ! ! A17 A(9,12,16) 118.8778 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.8184 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -164.522 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -18.1049 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) 35.7862 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) -177.7967 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 18.0663 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 164.4873 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 177.7568 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -35.8223 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) 164.4916 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) 18.069 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) -35.8208 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) 177.7567 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) -18.1043 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) -164.5194 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) -177.7932 -DE/DX = 0.0 ! ! D16 D(11,9,12,16) 35.7917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090054 -1.146543 -0.194157 2 1 0 -0.192605 -1.623475 0.727860 3 6 0 0.340616 0.219815 -0.176136 4 6 0 0.588853 -1.941773 -1.218356 5 1 0 0.375116 0.753306 -1.107896 6 1 0 -0.026996 0.806730 0.647240 7 1 0 0.411070 -3.002521 -1.189138 8 1 0 0.637640 -1.537444 -2.212437 9 6 0 2.826537 -0.522290 -0.836115 10 1 0 3.109251 -0.044793 -1.757822 11 6 0 2.576124 -1.888705 -0.854783 12 6 0 2.327461 0.272364 0.188325 13 1 0 2.542059 -2.422779 0.076699 14 1 0 2.943324 -2.475300 -1.678624 15 1 0 2.505681 1.333020 0.159827 16 1 0 2.278125 -0.132700 1.182039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389260 2.121144 0.000000 4 C 1.389307 2.121260 2.412531 0.000000 5 H 2.127348 3.056370 1.074235 2.705797 0.000000 6 H 2.130007 2.437175 1.075898 3.378460 1.801403 7 H 2.130185 2.437431 3.378548 1.075939 3.756877 8 H 2.127465 3.056477 2.706049 1.074271 2.556651 9 C 2.879261 3.574051 2.676956 2.677363 2.776774 10 H 3.574137 4.424150 3.199545 3.200307 2.921449 11 C 2.677270 3.200151 3.147049 2.020952 3.448003 12 C 2.676860 3.199380 2.020679 3.147048 2.392309 13 H 2.777494 2.922548 3.448707 2.392394 4.023236 14 H 3.479998 4.043614 4.036731 2.457647 4.164771 15 H 3.479769 4.042805 2.457560 4.037064 2.546075 16 H 2.776590 2.921163 2.392247 3.447939 3.106486 6 7 8 9 10 6 H 0.000000 7 H 4.251421 0.000000 8 H 3.756946 1.801367 0.000000 9 C 3.479840 3.480036 2.777781 0.000000 10 H 4.042952 4.043728 2.922934 1.075860 0.000000 11 C 4.037038 2.457607 2.392556 1.389297 2.121253 12 C 2.457563 4.036685 3.448848 1.389254 2.121149 13 H 4.165968 2.545498 3.106569 2.127443 3.056467 14 H 5.000416 2.632463 2.545723 2.130190 2.437451 15 H 2.632300 5.000401 4.166146 2.130029 2.437220 16 H 2.546001 4.164642 4.023302 2.127317 3.056351 11 12 13 14 15 11 C 0.000000 12 C 2.412494 0.000000 13 H 1.074270 2.705976 0.000000 14 H 1.075938 3.378526 1.801369 0.000000 15 H 3.378448 1.075902 3.756895 4.251439 0.000000 16 H 2.705735 1.074234 2.556540 3.756814 1.801398 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 -1.412575 -0.000147 -0.277627 2 1 0 -1.804325 -0.000470 -1.279628 3 6 0 -0.977122 -1.206227 0.256972 4 6 0 -0.977405 1.206305 0.256485 5 1 0 -0.822548 -1.277921 1.317607 6 1 0 -1.301171 -2.125749 -0.198032 7 1 0 -1.301077 2.125672 -0.199196 8 1 0 -0.823385 1.278730 1.317188 9 6 0 1.412646 -0.000128 0.277594 10 1 0 1.804514 -0.000440 1.279549 11 6 0 0.977367 1.206297 -0.256461 12 6 0 0.977111 -1.206197 -0.256949 13 1 0 0.823156 1.278678 -1.317138 14 1 0 1.301075 2.125691 0.199139 15 1 0 1.301167 -2.125748 0.198000 16 1 0 0.822466 -1.277862 -1.317575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903259 4.0327720 2.4711275 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10049 -1.03225 -0.95520 -0.87207 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65469 -0.63085 -0.60682 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50790 -0.50747 -0.50303 Alpha occ. eigenvalues -- -0.47901 -0.33704 -0.28110 Alpha virt. eigenvalues -- 0.14416 0.20665 0.28004 0.28800 0.30970 Alpha virt. eigenvalues -- 0.32788 0.33096 0.34108 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41867 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57308 0.57361 0.87995 0.88831 0.89372 Alpha virt. eigenvalues -- 0.93602 0.97946 0.98268 1.06955 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09166 1.12137 1.14693 1.20022 Alpha virt. eigenvalues -- 1.26118 1.28953 1.29580 1.31544 1.33180 Alpha virt. eigenvalues -- 1.34296 1.38372 1.40629 1.41956 1.43383 Alpha virt. eigenvalues -- 1.45969 1.48846 1.61271 1.62731 1.67668 Alpha virt. eigenvalues -- 1.77711 1.95817 2.00047 2.28241 2.30778 Alpha virt. eigenvalues -- 2.75364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303580 0.407685 0.438404 0.438529 -0.049717 -0.044500 2 H 0.407685 0.468760 -0.042402 -0.042376 0.002275 -0.002379 3 C 0.438404 -0.042402 5.372995 -0.112774 0.397069 0.387656 4 C 0.438529 -0.042376 -0.112774 5.372807 0.000555 0.003384 5 H -0.049717 0.002275 0.397069 0.000555 0.474383 -0.024078 6 H -0.044500 -0.002379 0.387656 0.003384 -0.024078 0.471741 7 H -0.044486 -0.002379 0.003384 0.387639 -0.000042 -0.000062 8 H -0.049709 0.002273 0.000551 0.397066 0.001853 -0.000042 9 C -0.052618 0.000010 -0.055772 -0.055706 -0.006383 0.001082 10 H 0.000010 0.000004 0.000215 0.000219 0.000398 -0.000016 11 C -0.055718 0.000220 -0.018436 0.093294 0.000461 0.000187 12 C -0.055785 0.000215 0.093391 -0.018437 -0.020995 -0.010535 13 H -0.006378 0.000396 0.000460 -0.020982 -0.000005 -0.000011 14 H 0.001082 -0.000016 0.000187 -0.010523 -0.000011 0.000000 15 H 0.001082 -0.000016 -0.010534 0.000187 -0.000562 -0.000290 16 H -0.006388 0.000399 -0.021001 0.000461 0.000959 -0.000562 7 8 9 10 11 12 1 C -0.044486 -0.049709 -0.052618 0.000010 -0.055718 -0.055785 2 H -0.002379 0.002273 0.000010 0.000004 0.000220 0.000215 3 C 0.003384 0.000551 -0.055772 0.000215 -0.018436 0.093391 4 C 0.387639 0.397066 -0.055706 0.000219 0.093294 -0.018437 5 H -0.000042 0.001853 -0.006383 0.000398 0.000461 -0.020995 6 H -0.000062 -0.000042 0.001082 -0.000016 0.000187 -0.010535 7 H 0.471788 -0.024098 0.001082 -0.000016 -0.010526 0.000187 8 H -0.024098 0.474393 -0.006372 0.000396 -0.020969 0.000459 9 C 0.001082 -0.006372 5.303561 0.407685 0.438529 0.438407 10 H -0.000016 0.000396 0.407685 0.468763 -0.042376 -0.042400 11 C -0.010526 -0.020969 0.438529 -0.042376 5.372801 -0.112782 12 C 0.000187 0.000459 0.438407 -0.042400 -0.112782 5.372998 13 H -0.000563 0.000957 -0.049714 0.002274 0.397068 0.000552 14 H -0.000290 -0.000563 -0.044483 -0.002379 0.387641 0.003384 15 H 0.000000 -0.000011 -0.044495 -0.002379 0.003384 0.387656 16 H -0.000011 -0.000005 -0.049723 0.002275 0.000555 0.397072 13 14 15 16 1 C -0.006378 0.001082 0.001082 -0.006388 2 H 0.000396 -0.000016 -0.000016 0.000399 3 C 0.000460 0.000187 -0.010534 -0.021001 4 C -0.020982 -0.010523 0.000187 0.000461 5 H -0.000005 -0.000011 -0.000562 0.000959 6 H -0.000011 0.000000 -0.000290 -0.000562 7 H -0.000563 -0.000290 0.000000 -0.000011 8 H 0.000957 -0.000563 -0.000011 -0.000005 9 C -0.049714 -0.044483 -0.044495 -0.049723 10 H 0.002274 -0.002379 -0.002379 0.002275 11 C 0.397068 0.387641 0.003384 0.000555 12 C 0.000552 0.003384 0.387656 0.397072 13 H 0.474408 -0.024097 -0.000042 0.001853 14 H -0.024097 0.471779 -0.000062 -0.000042 15 H -0.000042 -0.000062 0.471738 -0.024079 16 H 0.001853 -0.000042 -0.024079 0.474399 Mulliken atomic charges: 1 1 C -0.225073 2 H 0.207331 3 C -0.433392 4 C -0.433342 5 H 0.223838 6 H 0.218426 7 H 0.218394 8 H 0.223821 9 C -0.225089 10 H 0.207328 11 C -0.433332 12 C -0.433387 13 H 0.223823 14 H 0.218394 15 H 0.218424 16 H 0.223836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017742 2 H 0.000000 3 C 0.008872 4 C 0.008873 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.017762 10 H 0.000000 11 C 0.008885 12 C 0.008873 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3725 YY= -35.6409 ZZ= -36.8772 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4089 YY= 3.3226 ZZ= 2.0863 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0003 ZZZ= 0.0002 XYY= -0.0002 XXY= -0.0045 XXZ= 0.0011 XZZ= -0.0009 YZZ= 0.0019 YYZ= 0.0002 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7354 YYYY= -308.2509 ZZZZ= -86.4914 XXXY= 0.0003 XXXZ= 13.2416 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= 2.6556 ZZZY= 0.0001 XXYY= -111.4907 XXZZ= -73.4791 YYZZ= -68.8258 XXYZ= 0.0004 YYXZ= 4.0243 ZZXY= -0.0003 N-N= 2.317459304678D+02 E-N=-1.001832359546D+03 KE= 2.312263319501D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,0.0900535475,-1.1465434633,-0.1941573569|H,-0.192604845,-1.623475007, 0.7278596818|C,0.3406162443,0.2198151495,-0.1761361133|C,0.588852602,- 1.9417733238,-1.2183557866|H,0.375116053,0.7533060559,-1.1078963009|H, -0.0269958197,0.8067302833,0.6472403122|H,0.4110703976,-3.0025205074,- 1.1891380985|H,0.6376404129,-1.5374441493,-2.2124365601|C,2.8265367034 ,-0.5222897356,-0.8361149962|H,3.1092513886,-0.0447931204,-1.757822045 3|C,2.5761237392,-1.88870531,-0.8547833925|C,2.3274606838,0.2723638472 ,0.1883246349|H,2.5420594318,-2.4227786539,0.076699443|H,2.9433235104, -2.4753000501,-1.678623896|H,2.5056807584,1.3330199859,0.1598266036|H, 2.2781253117,-0.1327000411,1.1820387307||Version=IA32W-G03RevE.01|Stat e=1-A|HF=-231.6193224|RMSD=4.939e-009|RMSF=3.827e-005|Thermal=0.|Dipol e=-0.0000904,0.0000725,0.0000489|PG=C01 [X(C6H10)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 13:43:50 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Lab\3d Module\chair_ts_opt_and_freq_berny.chk Charge = 0 Multiplicity = 1 C,0,0.0900535475,-1.1465434633,-0.1941573569 H,0,-0.192604845,-1.623475007,0.7278596818 C,0,0.3406162443,0.2198151495,-0.1761361133 C,0,0.588852602,-1.9417733238,-1.2183557866 H,0,0.375116053,0.7533060559,-1.1078963009 H,0,-0.0269958197,0.8067302833,0.6472403122 H,0,0.4110703976,-3.0025205074,-1.1891380985 H,0,0.6376404129,-1.5374441493,-2.2124365601 C,0,2.8265367034,-0.5222897356,-0.8361149962 H,0,3.1092513886,-0.0447931204,-1.7578220453 C,0,2.5761237392,-1.88870531,-0.8547833925 C,0,2.3274606838,0.2723638472,0.1883246349 H,0,2.5420594318,-2.4227786539,0.076699443 H,0,2.9433235104,-2.4753000501,-1.678623896 H,0,2.5056807584,1.3330199859,0.1598266036 H,0,2.2781253117,-0.1327000411,1.1820387307 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8793 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6773 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.6769 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.7775 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.7766 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.677 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.0207 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4576 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.3922 calculate D2E/DX2 analytically ! ! R15 R(4,7) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(4,8) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.6774 calculate D2E/DX2 analytically ! ! R18 R(4,11) 2.021 calculate D2E/DX2 analytically ! ! R19 R(4,13) 2.3924 calculate D2E/DX2 analytically ! ! R20 R(4,14) 2.4576 calculate D2E/DX2 analytically ! ! R21 R(5,9) 2.7768 calculate D2E/DX2 analytically ! ! R22 R(5,12) 2.3923 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.4576 calculate D2E/DX2 analytically ! ! R24 R(7,11) 2.4576 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.7778 calculate D2E/DX2 analytically ! ! R26 R(8,11) 2.3926 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R31 R(11,14) 1.0759 calculate D2E/DX2 analytically ! ! R32 R(12,15) 1.0759 calculate D2E/DX2 analytically ! ! R33 R(12,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1813 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1881 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.5152 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 118.8801 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 119.0008 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 113.8192 calculate D2E/DX2 analytically ! ! A7 A(1,4,7) 119.0104 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 118.8843 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 113.8093 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1883 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.1822 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 120.5132 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 118.8832 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 119.0118 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 113.8098 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 119.003 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 118.8778 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 113.8184 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) -164.522 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -18.1049 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,5) 35.7862 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,6) -177.7967 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) 18.0663 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 164.4873 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 177.7568 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) -35.8223 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) 164.4916 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) 18.069 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) -35.8208 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) 177.7567 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) -18.1043 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) -164.5194 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) -177.7932 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) 35.7917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090054 -1.146543 -0.194157 2 1 0 -0.192605 -1.623475 0.727860 3 6 0 0.340616 0.219815 -0.176136 4 6 0 0.588853 -1.941773 -1.218356 5 1 0 0.375116 0.753306 -1.107896 6 1 0 -0.026996 0.806730 0.647240 7 1 0 0.411070 -3.002521 -1.189138 8 1 0 0.637640 -1.537444 -2.212437 9 6 0 2.826537 -0.522290 -0.836115 10 1 0 3.109251 -0.044793 -1.757822 11 6 0 2.576124 -1.888705 -0.854783 12 6 0 2.327461 0.272364 0.188325 13 1 0 2.542059 -2.422779 0.076699 14 1 0 2.943324 -2.475300 -1.678624 15 1 0 2.505681 1.333020 0.159827 16 1 0 2.278125 -0.132700 1.182039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389260 2.121144 0.000000 4 C 1.389307 2.121260 2.412531 0.000000 5 H 2.127348 3.056370 1.074235 2.705797 0.000000 6 H 2.130007 2.437175 1.075898 3.378460 1.801403 7 H 2.130185 2.437431 3.378548 1.075939 3.756877 8 H 2.127465 3.056477 2.706049 1.074271 2.556651 9 C 2.879261 3.574051 2.676956 2.677363 2.776774 10 H 3.574137 4.424150 3.199545 3.200307 2.921449 11 C 2.677270 3.200151 3.147049 2.020952 3.448003 12 C 2.676860 3.199380 2.020679 3.147048 2.392309 13 H 2.777494 2.922548 3.448707 2.392394 4.023236 14 H 3.479998 4.043614 4.036731 2.457647 4.164771 15 H 3.479769 4.042805 2.457560 4.037064 2.546075 16 H 2.776590 2.921163 2.392247 3.447939 3.106486 6 7 8 9 10 6 H 0.000000 7 H 4.251421 0.000000 8 H 3.756946 1.801367 0.000000 9 C 3.479840 3.480036 2.777781 0.000000 10 H 4.042952 4.043728 2.922934 1.075860 0.000000 11 C 4.037038 2.457607 2.392556 1.389297 2.121253 12 C 2.457563 4.036685 3.448848 1.389254 2.121149 13 H 4.165968 2.545498 3.106569 2.127443 3.056467 14 H 5.000416 2.632463 2.545723 2.130190 2.437451 15 H 2.632300 5.000401 4.166146 2.130029 2.437220 16 H 2.546001 4.164642 4.023302 2.127317 3.056351 11 12 13 14 15 11 C 0.000000 12 C 2.412494 0.000000 13 H 1.074270 2.705976 0.000000 14 H 1.075938 3.378526 1.801369 0.000000 15 H 3.378448 1.075902 3.756895 4.251439 0.000000 16 H 2.705735 1.074234 2.556540 3.756814 1.801398 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 -1.412575 -0.000147 -0.277627 2 1 0 -1.804325 -0.000470 -1.279628 3 6 0 -0.977122 -1.206227 0.256972 4 6 0 -0.977405 1.206305 0.256485 5 1 0 -0.822548 -1.277921 1.317607 6 1 0 -1.301171 -2.125749 -0.198032 7 1 0 -1.301077 2.125672 -0.199196 8 1 0 -0.823385 1.278730 1.317188 9 6 0 1.412646 -0.000128 0.277594 10 1 0 1.804514 -0.000440 1.279549 11 6 0 0.977367 1.206297 -0.256461 12 6 0 0.977111 -1.206197 -0.256949 13 1 0 0.823156 1.278678 -1.317138 14 1 0 1.301075 2.125691 0.199139 15 1 0 1.301167 -2.125748 0.198000 16 1 0 0.822466 -1.277862 -1.317575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903259 4.0327720 2.4711275 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 231.7459304678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\Lab\3d Module\chair_ts_opt_and_freq_berny.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322350 A.U. after 1 cycles Convg = 0.1708D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 9.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 30 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10049 -1.03225 -0.95520 -0.87207 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65469 -0.63085 -0.60682 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50790 -0.50747 -0.50303 Alpha occ. eigenvalues -- -0.47901 -0.33704 -0.28110 Alpha virt. eigenvalues -- 0.14416 0.20665 0.28004 0.28800 0.30970 Alpha virt. eigenvalues -- 0.32788 0.33096 0.34108 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41867 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57308 0.57361 0.87995 0.88831 0.89372 Alpha virt. eigenvalues -- 0.93602 0.97946 0.98268 1.06955 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09166 1.12137 1.14693 1.20022 Alpha virt. eigenvalues -- 1.26118 1.28953 1.29580 1.31544 1.33180 Alpha virt. eigenvalues -- 1.34296 1.38372 1.40629 1.41956 1.43383 Alpha virt. eigenvalues -- 1.45969 1.48846 1.61271 1.62731 1.67668 Alpha virt. eigenvalues -- 1.77711 1.95817 2.00047 2.28241 2.30778 Alpha virt. eigenvalues -- 2.75364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303580 0.407685 0.438404 0.438529 -0.049717 -0.044500 2 H 0.407685 0.468760 -0.042402 -0.042376 0.002275 -0.002379 3 C 0.438404 -0.042402 5.372995 -0.112774 0.397069 0.387656 4 C 0.438529 -0.042376 -0.112774 5.372807 0.000555 0.003384 5 H -0.049717 0.002275 0.397069 0.000555 0.474383 -0.024078 6 H -0.044500 -0.002379 0.387656 0.003384 -0.024078 0.471741 7 H -0.044486 -0.002379 0.003384 0.387639 -0.000042 -0.000062 8 H -0.049709 0.002273 0.000551 0.397066 0.001853 -0.000042 9 C -0.052618 0.000010 -0.055772 -0.055706 -0.006383 0.001082 10 H 0.000010 0.000004 0.000215 0.000219 0.000398 -0.000016 11 C -0.055718 0.000220 -0.018436 0.093294 0.000461 0.000187 12 C -0.055785 0.000215 0.093391 -0.018437 -0.020995 -0.010535 13 H -0.006378 0.000396 0.000460 -0.020982 -0.000005 -0.000011 14 H 0.001082 -0.000016 0.000187 -0.010523 -0.000011 0.000000 15 H 0.001082 -0.000016 -0.010534 0.000187 -0.000562 -0.000290 16 H -0.006388 0.000399 -0.021001 0.000461 0.000959 -0.000562 7 8 9 10 11 12 1 C -0.044486 -0.049709 -0.052618 0.000010 -0.055718 -0.055785 2 H -0.002379 0.002273 0.000010 0.000004 0.000220 0.000215 3 C 0.003384 0.000551 -0.055772 0.000215 -0.018436 0.093391 4 C 0.387639 0.397066 -0.055706 0.000219 0.093294 -0.018437 5 H -0.000042 0.001853 -0.006383 0.000398 0.000461 -0.020995 6 H -0.000062 -0.000042 0.001082 -0.000016 0.000187 -0.010535 7 H 0.471788 -0.024098 0.001082 -0.000016 -0.010526 0.000187 8 H -0.024098 0.474393 -0.006372 0.000396 -0.020969 0.000459 9 C 0.001082 -0.006372 5.303561 0.407685 0.438529 0.438407 10 H -0.000016 0.000396 0.407685 0.468763 -0.042376 -0.042400 11 C -0.010526 -0.020969 0.438529 -0.042376 5.372801 -0.112782 12 C 0.000187 0.000459 0.438407 -0.042400 -0.112782 5.372998 13 H -0.000563 0.000957 -0.049714 0.002274 0.397068 0.000552 14 H -0.000290 -0.000563 -0.044483 -0.002379 0.387641 0.003384 15 H 0.000000 -0.000011 -0.044495 -0.002379 0.003384 0.387656 16 H -0.000011 -0.000005 -0.049723 0.002275 0.000555 0.397072 13 14 15 16 1 C -0.006378 0.001082 0.001082 -0.006388 2 H 0.000396 -0.000016 -0.000016 0.000399 3 C 0.000460 0.000187 -0.010534 -0.021001 4 C -0.020982 -0.010523 0.000187 0.000461 5 H -0.000005 -0.000011 -0.000562 0.000959 6 H -0.000011 0.000000 -0.000290 -0.000562 7 H -0.000563 -0.000290 0.000000 -0.000011 8 H 0.000957 -0.000563 -0.000011 -0.000005 9 C -0.049714 -0.044483 -0.044495 -0.049723 10 H 0.002274 -0.002379 -0.002379 0.002275 11 C 0.397068 0.387641 0.003384 0.000555 12 C 0.000552 0.003384 0.387656 0.397072 13 H 0.474408 -0.024097 -0.000042 0.001853 14 H -0.024097 0.471779 -0.000062 -0.000042 15 H -0.000042 -0.000062 0.471738 -0.024079 16 H 0.001853 -0.000042 -0.024079 0.474399 Mulliken atomic charges: 1 1 C -0.225073 2 H 0.207331 3 C -0.433392 4 C -0.433342 5 H 0.223838 6 H 0.218426 7 H 0.218394 8 H 0.223821 9 C -0.225089 10 H 0.207328 11 C -0.433332 12 C -0.433387 13 H 0.223823 14 H 0.218394 15 H 0.218424 16 H 0.223836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017742 2 H 0.000000 3 C 0.008872 4 C 0.008873 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.017762 10 H 0.000000 11 C 0.008885 12 C 0.008873 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212314 2 H 0.027420 3 C 0.084145 4 C 0.084160 5 H -0.009713 6 H 0.018011 7 H 0.017992 8 H -0.009717 9 C -0.212347 10 H 0.027421 11 C 0.084209 12 C 0.084181 13 H -0.009726 14 H 0.017995 15 H 0.018010 16 H -0.009727 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184894 2 H 0.000000 3 C 0.092443 4 C 0.092435 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.184926 10 H 0.000000 11 C 0.092478 12 C 0.092464 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3725 YY= -35.6409 ZZ= -36.8772 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4089 YY= 3.3226 ZZ= 2.0863 XY= 0.0000 XZ= 2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0003 ZZZ= 0.0002 XYY= -0.0002 XXY= -0.0045 XXZ= 0.0011 XZZ= -0.0009 YZZ= 0.0019 YYZ= 0.0002 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7354 YYYY= -308.2509 ZZZZ= -86.4914 XXXY= 0.0003 XXXZ= 13.2416 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= 2.6556 ZZZY= 0.0001 XXYY= -111.4907 XXZZ= -73.4791 YYZZ= -68.8258 XXYZ= 0.0004 YYXZ= 4.0243 ZZXY= -0.0003 N-N= 2.317459304678D+02 E-N=-1.001832359603D+03 KE= 2.312263319714D+02 Exact polarizability: 64.167 0.000 70.948 5.799 0.000 49.763 Approx polarizability: 63.870 0.000 69.203 7.397 0.000 45.873 Full mass-weighted force constant matrix: Low frequencies --- -818.0326 -1.5220 0.0005 0.0006 0.0010 4.0065 Low frequencies --- 4.4757 209.4803 395.7103 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0383702 2.5563099 0.4530300 Diagonal vibrational hyperpolarizability: -0.0057127 0.0041158 -0.0009561 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0326 209.4803 395.7103 Red. masses -- 9.8833 2.2187 6.7629 Frc consts -- 3.8967 0.0574 0.6239 IR Inten -- 5.8504 1.5707 0.0000 Raman Activ -- 0.0001 0.0000 16.9380 Depolar (P) -- 0.4783 0.5302 0.3826 Depolar (U) -- 0.6471 0.6930 0.5534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 13 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 14 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.0999 421.9550 496.9071 Red. masses -- 4.3760 1.9981 1.8037 Frc consts -- 0.4529 0.2096 0.2624 IR Inten -- 0.0006 6.3494 0.0000 Raman Activ -- 17.2301 0.0015 3.8769 Depolar (P) -- 0.7500 0.7493 0.5429 Depolar (U) -- 0.8571 0.8567 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.01 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 5 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 6 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.22 0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.01 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 13 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 14 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9169 574.7196 875.9714 Red. masses -- 1.5773 2.6373 1.6024 Frc consts -- 0.2590 0.5132 0.7244 IR Inten -- 1.2908 0.0000 171.3554 Raman Activ -- 0.0000 36.1851 0.0042 Depolar (P) -- 0.7319 0.7495 0.7217 Depolar (U) -- 0.8452 0.8568 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.01 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.32 0.00 0.17 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.35 0.03 0.11 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.34 0.00 0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 13 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.37 -0.03 0.12 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.4278 904.8821 909.4333 Red. masses -- 1.3909 1.1814 1.1446 Frc consts -- 0.6295 0.5699 0.5578 IR Inten -- 0.0729 30.2438 0.0003 Raman Activ -- 9.7633 0.0001 0.7417 Depolar (P) -- 0.7226 0.7475 0.7500 Depolar (U) -- 0.8389 0.8555 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 6 1 0.32 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 -0.03 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 12 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 13 1 0.13 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 14 1 -0.30 -0.02 0.15 -0.42 0.02 0.17 -0.21 -0.11 0.25 15 1 -0.30 0.02 0.15 0.42 0.02 -0.17 0.21 -0.11 -0.25 16 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1018.9885 1087.0721 1097.0906 Red. masses -- 1.2975 1.9468 1.2738 Frc consts -- 0.7938 1.3554 0.9033 IR Inten -- 3.4811 0.0000 38.5099 Raman Activ -- 0.0001 36.3348 0.0000 Depolar (P) -- 0.2291 0.1280 0.6088 Depolar (U) -- 0.3728 0.2270 0.7569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 5 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 6 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 7 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 14 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 15 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.2765 1135.2588 1137.0939 Red. masses -- 1.0525 1.7023 1.0262 Frc consts -- 0.7603 1.2927 0.7818 IR Inten -- 0.0000 4.3276 2.7656 Raman Activ -- 3.5603 0.0000 0.0000 Depolar (P) -- 0.7500 0.7295 0.4150 Depolar (U) -- 0.8571 0.8436 0.5865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 4 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 5 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 6 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 7 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.09 0.24 0.12 0.06 8 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 12 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 14 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 15 1 0.26 0.16 0.10 -0.31 -0.27 -0.09 0.24 0.12 0.06 16 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.7195 1221.8843 1247.1401 Red. masses -- 1.2578 1.1708 1.2331 Frc consts -- 1.0053 1.0299 1.1300 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9662 12.5545 7.7078 Depolar (P) -- 0.6637 0.0863 0.7500 Depolar (U) -- 0.7979 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 5 1 0.16 0.00 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 6 1 0.40 -0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 7 1 0.40 0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 8 1 0.16 0.01 -0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 9 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 13 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 15 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 16 1 -0.16 0.00 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1266.9723 1367.8484 1391.4620 Red. masses -- 1.3423 1.4599 1.8726 Frc consts -- 1.2695 1.6093 2.1362 IR Inten -- 6.1945 2.9452 0.0000 Raman Activ -- 0.0000 0.0001 23.8657 Depolar (P) -- 0.1160 0.3889 0.2107 Depolar (U) -- 0.2079 0.5600 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 5 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 -0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 13 1 -0.40 0.08 0.07 0.20 -0.19 0.02 0.19 -0.39 0.03 14 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9117 1414.2987 1575.2318 Red. masses -- 1.3657 1.9623 1.4005 Frc consts -- 1.6041 2.3125 2.0475 IR Inten -- 0.0004 1.1680 4.9150 Raman Activ -- 26.1141 0.0097 0.0000 Depolar (P) -- 0.7500 0.7495 0.6431 Depolar (U) -- 0.8571 0.8568 0.7828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 4 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 5 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 7 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.08 0.20 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 12 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 13 1 0.08 -0.20 0.04 -0.12 0.38 -0.04 0.00 -0.14 -0.03 14 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 15 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9563 1677.7040 1679.4335 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8904 2.3748 2.0324 IR Inten -- 0.0000 0.1983 11.5114 Raman Activ -- 18.3255 0.0015 0.0003 Depolar (P) -- 0.7500 0.7465 0.7480 Depolar (U) -- 0.8571 0.8548 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 4 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 5 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 6 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 7 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 12 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 13 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 14 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 15 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6798 1731.9834 3299.5300 Red. masses -- 1.2185 2.5162 1.0603 Frc consts -- 2.0279 4.4471 6.8013 IR Inten -- 0.0002 0.0000 17.7007 Raman Activ -- 18.7450 3.3492 3.7329 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.25 3 6 -0.01 0.05 -0.03 -0.02 0.11 -0.03 0.00 -0.02 0.00 4 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 -0.01 0.04 0.01 5 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.03 0.01 -0.16 6 1 0.06 -0.15 0.32 0.03 -0.02 0.22 0.07 0.22 0.11 7 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.13 -0.40 0.21 8 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.06 -0.01 -0.34 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.25 11 6 0.01 -0.06 0.03 0.02 -0.11 0.03 -0.01 -0.04 0.01 12 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.02 0.00 13 1 0.07 0.33 0.05 0.04 0.32 0.06 -0.06 0.01 -0.34 14 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.13 0.40 0.21 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.07 -0.22 0.11 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.03 -0.01 -0.16 34 35 36 A A A Frequencies -- 3300.1067 3304.2803 3306.3958 Red. masses -- 1.0590 1.0636 1.0571 Frc consts -- 6.7949 6.8419 6.8089 IR Inten -- 1.4800 0.1738 41.7499 Raman Activ -- 44.4482 145.5902 0.5230 Depolar (P) -- 0.7500 0.2761 0.3755 Depolar (U) -- 0.8571 0.4328 0.5460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.03 0.00 -0.07 0.15 0.00 0.36 0.01 0.00 0.03 3 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 0.03 -0.02 4 6 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 5 1 -0.06 0.02 -0.38 0.04 -0.01 0.21 0.06 -0.02 0.35 6 1 0.13 0.39 0.21 -0.09 -0.27 -0.14 -0.11 -0.33 -0.17 7 1 -0.07 0.22 -0.12 -0.11 0.31 -0.16 0.10 -0.29 0.15 8 1 0.04 0.01 0.24 0.05 0.01 0.25 -0.05 -0.01 -0.32 9 6 0.00 0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.03 0.00 -0.08 -0.15 0.00 -0.36 -0.01 0.00 -0.03 11 6 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 6 0.00 0.04 0.02 0.00 0.02 0.01 0.00 0.03 0.02 13 1 0.04 -0.01 0.24 -0.05 0.01 -0.25 0.05 -0.01 0.32 14 1 -0.07 -0.22 -0.12 0.11 0.31 0.16 -0.10 -0.29 -0.15 15 1 0.13 -0.40 0.21 0.09 -0.27 0.14 0.11 -0.32 0.17 16 1 -0.06 -0.02 -0.38 -0.04 -0.01 -0.21 -0.06 -0.02 -0.35 37 38 39 A A A Frequencies -- 3316.8003 3319.4225 3372.7565 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0496 7.0330 7.4706 IR Inten -- 26.6060 0.0024 6.4287 Raman Activ -- 0.0012 322.1465 0.1588 Depolar (P) -- 0.7431 0.1395 0.6329 Depolar (U) -- 0.8526 0.2449 0.7752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 -0.01 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 5 1 -0.04 0.01 -0.22 -0.04 0.02 -0.27 0.06 -0.03 0.34 6 1 0.02 0.08 0.04 0.04 0.13 0.06 0.10 0.28 0.14 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.30 -0.15 8 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 -0.06 -0.03 -0.37 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.01 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 13 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 0.06 -0.03 0.37 14 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.30 0.15 15 1 0.02 -0.08 0.04 -0.04 0.13 -0.06 -0.10 0.28 -0.14 16 1 -0.04 -0.01 -0.22 0.04 0.02 0.27 -0.06 -0.03 -0.35 40 41 42 A A A Frequencies -- 3378.3818 3378.7144 3383.2277 Red. masses -- 1.1146 1.1136 1.1123 Frc consts -- 7.4953 7.4902 7.5010 IR Inten -- 0.0084 0.0809 43.0634 Raman Activ -- 125.4642 93.6326 0.1679 Depolar (P) -- 0.6391 0.7499 0.7499 Depolar (U) -- 0.7798 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 5 1 0.06 -0.03 0.35 -0.05 0.03 -0.37 -0.06 0.03 -0.38 6 1 0.10 0.29 0.14 -0.09 -0.28 -0.13 -0.09 -0.28 -0.14 7 1 0.09 -0.28 0.14 0.10 -0.28 0.14 -0.09 0.26 -0.12 8 1 0.06 0.03 0.34 0.06 0.03 0.38 -0.05 -0.03 -0.35 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 12 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 13 1 -0.05 0.03 -0.32 0.06 -0.03 0.40 -0.05 0.03 -0.35 14 1 -0.09 -0.27 -0.13 0.10 0.30 0.14 -0.09 -0.26 -0.12 15 1 -0.10 0.30 -0.15 -0.09 0.26 -0.12 -0.09 0.28 -0.14 16 1 -0.06 -0.03 -0.37 -0.05 -0.02 -0.35 -0.06 -0.03 -0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.16189 447.51878 730.33108 X 0.99990 -0.00001 0.01382 Y 0.00001 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19354 0.11860 Rotational constants (GHZ): 4.59033 4.03277 2.47113 1 imaginary frequencies ignored. Zero-point vibrational energy 400701.9 (Joules/Mol) 95.77005 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.40 569.34 602.99 607.10 714.94 (Kelvin) 759.55 826.89 1260.33 1260.98 1301.92 1308.47 1466.10 1564.05 1578.47 1593.12 1633.38 1636.02 1675.77 1758.02 1794.35 1822.89 1968.03 2002.00 2031.42 2034.86 2266.40 2310.61 2413.84 2416.33 2418.12 2491.93 4747.28 4748.11 4754.12 4757.16 4772.13 4775.90 4852.64 4860.73 4861.21 4867.70 Zero-point correction= 0.152619 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124112 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.853 73.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.892 7.783 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.479 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.817315D-57 -57.087611 -131.449081 Total V=0 0.129492D+14 13.112243 30.192056 Vib (Bot) 0.217919D-69 -69.661706 -160.402005 Vib (Bot) 1 0.948336D+00 -0.023038 -0.053047 Vib (Bot) 2 0.451831D+00 -0.345024 -0.794447 Vib (Bot) 3 0.419256D+00 -0.377521 -0.869274 Vib (Bot) 4 0.415510D+00 -0.381418 -0.878247 Vib (Bot) 5 0.331659D+00 -0.479308 -1.103648 Vib (Bot) 6 0.303531D+00 -0.517797 -1.192272 Vib (Bot) 7 0.266543D+00 -0.574233 -1.322221 Vib (V=0) 0.345262D+01 0.538149 1.239133 Vib (V=0) 1 0.157207D+01 0.196473 0.452395 Vib (V=0) 2 0.117391D+01 0.069634 0.160338 Vib (V=0) 3 0.115251D+01 0.061646 0.141946 Vib (V=0) 4 0.115011D+01 0.060741 0.139862 Vib (V=0) 5 0.110000D+01 0.041392 0.095308 Vib (V=0) 6 0.108492D+01 0.035398 0.081506 Vib (V=0) 7 0.106661D+01 0.028005 0.064484 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128321D+06 5.108298 11.762290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043011 -0.000064276 -0.000035197 2 1 -0.000006501 -0.000005991 -0.000008897 3 6 0.000054293 -0.000023857 -0.000079236 4 6 0.000008485 0.000097224 -0.000007789 5 1 -0.000015413 -0.000005946 -0.000007766 6 1 0.000004749 0.000044651 0.000060603 7 1 -0.000001173 -0.000037980 0.000019492 8 1 0.000004868 0.000018137 0.000032601 9 6 -0.000041691 -0.000064215 -0.000047831 10 1 0.000008824 -0.000008944 0.000001778 11 6 -0.000027235 0.000035585 0.000081910 12 6 -0.000039692 -0.000074525 0.000041240 13 1 -0.000000535 0.000032568 -0.000006853 14 1 0.000005935 -0.000007888 -0.000042260 15 1 -0.000015630 0.000069385 -0.000005623 16 1 0.000017706 -0.000003928 0.000003827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097224 RMS 0.000038271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080660 RMS 0.000022714 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04729 0.00861 0.01065 0.01342 0.01373 Eigenvalues --- 0.01664 0.02140 0.02442 0.02620 0.03173 Eigenvalues --- 0.03309 0.03567 0.04083 0.04270 0.04639 Eigenvalues --- 0.04709 0.08257 0.08999 0.11808 0.12431 Eigenvalues --- 0.12505 0.12598 0.13010 0.13476 0.15932 Eigenvalues --- 0.16006 0.18254 0.19580 0.31865 0.35370 Eigenvalues --- 0.35774 0.36309 0.36325 0.37526 0.38645 Eigenvalues --- 0.38985 0.39280 0.39699 0.40191 0.48191 Eigenvalues --- 0.48817 0.512911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.13951 -0.13952 -0.00002 0.13740 R6 R7 R8 R9 R10 1 -0.13746 -0.05205 0.05189 0.01126 0.01565 R11 R12 R13 R14 R15 1 -0.13748 -0.37800 -0.19679 -0.09483 -0.01564 R16 R17 R18 R19 R20 1 -0.01126 0.13743 0.37804 0.09482 0.19686 R21 R22 R23 R24 R25 1 0.05188 -0.09484 -0.19681 0.19685 -0.05203 R26 R27 R28 R29 R30 1 0.09485 0.00000 -0.13952 0.13951 -0.01125 R31 R32 R33 A1 A2 1 -0.01564 0.01565 0.01126 -0.02055 0.02052 A3 A4 A5 A6 A7 1 0.00002 -0.06775 -0.06344 -0.01761 0.06344 A8 A9 A10 A11 A12 1 0.06778 0.01757 0.02052 -0.02055 0.00002 A13 A14 A15 A16 A17 1 0.06778 0.06343 0.01757 -0.06345 -0.06775 A18 D1 D2 D3 D4 1 -0.01761 0.11630 -0.16215 0.11228 -0.16617 D5 D6 D7 D8 D9 1 -0.16204 0.11647 -0.16616 0.11235 0.11645 D10 D11 D12 D13 D14 1 -0.16204 0.11234 -0.16615 -0.16213 0.11631 D15 D16 1 -0.16617 0.11228 Angle between quadratic step and forces= 68.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050365 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62532 0.00001 0.00000 0.00002 0.00002 2.62534 R3 2.62541 -0.00006 0.00000 -0.00007 -0.00007 2.62534 R4 5.44101 0.00001 0.00000 -0.00047 -0.00047 5.44054 R5 5.05931 -0.00003 0.00000 -0.00096 -0.00096 5.05834 R6 5.05853 -0.00001 0.00000 -0.00019 -0.00019 5.05834 R7 5.24870 -0.00003 0.00000 -0.00117 -0.00117 5.24753 R8 5.24699 0.00000 0.00000 0.00054 0.00054 5.24753 R9 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R10 2.03315 0.00008 0.00000 0.00018 0.00018 2.03333 R11 5.05871 -0.00001 0.00000 -0.00037 -0.00037 5.05834 R12 3.81853 -0.00002 0.00000 -0.00047 -0.00047 3.81806 R13 4.64412 -0.00002 0.00000 -0.00081 -0.00081 4.64331 R14 4.52069 0.00002 0.00000 0.00001 0.00001 4.52070 R15 2.03323 0.00004 0.00000 0.00010 0.00010 2.03333 R16 2.03008 -0.00002 0.00000 -0.00006 -0.00006 2.03002 R17 5.05948 -0.00003 0.00000 -0.00114 -0.00114 5.05834 R18 3.81905 0.00000 0.00000 -0.00098 -0.00098 3.81806 R19 4.52097 0.00002 0.00000 -0.00027 -0.00027 4.52070 R20 4.64428 0.00000 0.00000 -0.00097 -0.00097 4.64331 R21 5.24734 -0.00001 0.00000 0.00019 0.00019 5.24753 R22 4.52081 0.00002 0.00000 -0.00011 -0.00011 4.52070 R23 4.64412 -0.00002 0.00000 -0.00081 -0.00081 4.64331 R24 4.64420 0.00000 0.00000 -0.00090 -0.00090 4.64331 R25 5.24925 -0.00004 0.00000 -0.00172 -0.00172 5.24753 R26 4.52128 0.00002 0.00000 -0.00058 -0.00058 4.52070 R27 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R28 2.62539 -0.00005 0.00000 -0.00005 -0.00005 2.62534 R29 2.62531 0.00002 0.00000 0.00003 0.00003 2.62534 R30 2.03008 -0.00003 0.00000 -0.00006 -0.00006 2.03002 R31 2.03323 0.00004 0.00000 0.00010 0.00010 2.03333 R32 2.03316 0.00008 0.00000 0.00017 0.00017 2.03333 R33 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 A1 2.06265 0.00002 0.00000 0.00018 0.00018 2.06283 A2 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A3 2.10339 -0.00003 0.00000 -0.00025 -0.00025 2.10314 A4 2.07485 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A5 2.07696 0.00002 0.00000 0.00012 0.00012 2.07707 A6 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A7 2.07712 -0.00001 0.00000 -0.00005 -0.00005 2.07708 A8 2.07492 -0.00001 0.00000 -0.00018 -0.00018 2.07474 A9 1.98635 0.00002 0.00000 0.00017 0.00017 1.98651 A10 2.06277 0.00001 0.00000 0.00005 0.00005 2.06283 A11 2.06267 0.00002 0.00000 0.00016 0.00016 2.06283 A12 2.10335 -0.00003 0.00000 -0.00021 -0.00021 2.10314 A13 2.07490 -0.00001 0.00000 -0.00016 -0.00016 2.07474 A14 2.07715 -0.00001 0.00000 -0.00007 -0.00007 2.07708 A15 1.98636 0.00002 0.00000 0.00016 0.00016 1.98651 A16 2.07699 0.00001 0.00000 0.00008 0.00008 2.07707 A17 2.07481 -0.00001 0.00000 -0.00006 -0.00006 2.07474 A18 1.98651 0.00000 0.00000 0.00001 0.00001 1.98651 D1 -2.87145 0.00000 0.00000 0.00042 0.00042 -2.87103 D2 -0.31599 0.00001 0.00000 0.00043 0.00043 -0.31556 D3 0.62459 0.00001 0.00000 0.00044 0.00045 0.62503 D4 -3.10314 0.00002 0.00000 0.00045 0.00045 -3.10268 D5 0.31532 0.00000 0.00000 0.00025 0.00025 0.31556 D6 2.87084 0.00000 0.00000 0.00019 0.00019 2.87103 D7 3.10244 -0.00001 0.00000 0.00024 0.00024 3.10268 D8 -0.62522 -0.00001 0.00000 0.00019 0.00019 -0.62503 D9 2.87092 0.00000 0.00000 0.00011 0.00011 2.87103 D10 0.31536 -0.00001 0.00000 0.00020 0.00020 0.31556 D11 -0.62519 -0.00001 0.00000 0.00016 0.00016 -0.62503 D12 3.10244 -0.00001 0.00000 0.00024 0.00024 3.10268 D13 -0.31598 0.00001 0.00000 0.00042 0.00042 -0.31556 D14 -2.87141 -0.00001 0.00000 0.00037 0.00037 -2.87103 D15 -3.10308 0.00002 0.00000 0.00039 0.00039 -3.10268 D16 0.62468 0.00000 0.00000 0.00035 0.00035 0.62503 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001522 0.001800 YES RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-1.274549D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.8793 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6773 -DE/DX = 0.0 ! ! R6 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R7 R(1,13) 2.7775 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7766 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0759 -DE/DX = 0.0001 ! ! R11 R(3,9) 2.677 -DE/DX = 0.0 ! ! R12 R(3,12) 2.0207 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4576 -DE/DX = 0.0 ! ! R14 R(3,16) 2.3922 -DE/DX = 0.0 ! ! R15 R(4,7) 1.0759 -DE/DX = 0.0 ! ! R16 R(4,8) 1.0743 -DE/DX = 0.0 ! ! R17 R(4,9) 2.6774 -DE/DX = 0.0 ! ! R18 R(4,11) 2.021 -DE/DX = 0.0 ! ! R19 R(4,13) 2.3924 -DE/DX = 0.0 ! ! R20 R(4,14) 2.4576 -DE/DX = 0.0 ! ! R21 R(5,9) 2.7768 -DE/DX = 0.0 ! ! R22 R(5,12) 2.3923 -DE/DX = 0.0 ! ! R23 R(6,12) 2.4576 -DE/DX = 0.0 ! ! R24 R(7,11) 2.4576 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7778 -DE/DX = 0.0 ! ! R26 R(8,11) 2.3926 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R31 R(11,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(12,15) 1.0759 -DE/DX = 0.0001 ! ! R33 R(12,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1813 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1881 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5152 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.8801 -DE/DX = 0.0 ! ! A5 A(1,3,6) 119.0008 -DE/DX = 0.0 ! ! A6 A(5,3,6) 113.8192 -DE/DX = 0.0 ! ! A7 A(1,4,7) 119.0104 -DE/DX = 0.0 ! ! A8 A(1,4,8) 118.8843 -DE/DX = 0.0 ! ! A9 A(7,4,8) 113.8093 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1883 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.1822 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.5132 -DE/DX = 0.0 ! ! A13 A(9,11,13) 118.8832 -DE/DX = 0.0 ! ! A14 A(9,11,14) 119.0118 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.8098 -DE/DX = 0.0 ! ! A16 A(9,12,15) 119.003 -DE/DX = 0.0 ! ! A17 A(9,12,16) 118.8778 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.8184 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -164.522 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -18.1049 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) 35.7862 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) -177.7967 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 18.0663 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 164.4873 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 177.7568 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -35.8223 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) 164.4916 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) 18.069 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) -35.8208 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) 177.7567 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) -18.1043 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) -164.5194 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) -177.7932 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 13:44:11 2011.