Entering Link 1 = C:\G03W\l1.exe PID= 1044. 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 12-Nov-2010 ****************************************** %chk=chair_ts_guess_exercise_b.chk %mem=250MB %nproc=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; -------------------------------- chair ts optimisation exercise b -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 1 B8 4 A7 6 D6 0 H 9 B9 1 A8 4 D7 0 H 9 B10 1 A9 4 D8 0 C 9 B11 1 A10 4 D9 0 H 12 B12 9 A11 1 D10 0 C 12 B13 9 A12 1 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07398 B2 1.07223 B3 1.38855 B4 1.07564 B5 1.38855 B6 1.07398 B7 1.07223 B8 3.23883 B9 1.07398 B10 1.07223 B11 1.38855 B12 1.07564 B13 1.38855 B14 1.07398 B15 1.07223 A1 117.45912 A2 121.41968 A3 117.84732 A4 124.30536 A5 121.1212 A6 121.41968 A7 52.91309 A8 84.5152 A9 134.55183 A10 54.20314 A11 117.84732 A12 124.30536 A13 121.1212 A14 121.41968 D1 -180. D2 0. D3 180. D4 0. D5 180. D6 -55.88676 D7 -45.22347 D8 78.52306 D9 179.5904 D10 -124.96232 D11 55.03768 D12 0. D13 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.6753 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.2464 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.5731 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.4957 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.2593 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.5192 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6446 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.4467 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.7416 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.7254 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.5381 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.1713 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.2348 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.4828 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.7118 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.2546 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.5368 calculate D2E/DX2 analytically ! ! R26 R(8,9) 2.5227 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.073983 3 1 0 0.951429 0.000000 -0.494420 4 6 0 -1.188704 0.000000 -0.717672 5 1 0 -1.127275 0.000000 -1.791559 6 6 0 -2.451491 0.000000 -0.140231 7 1 0 -2.573958 0.000000 0.926747 8 1 0 -3.340334 0.000000 -0.739918 9 6 0 -2.420923 2.139115 0.231003 10 1 0 -2.402059 2.120983 -0.842661 11 1 0 -3.380863 2.140070 0.708687 12 6 0 -1.245043 2.160467 0.969188 13 1 0 -1.325323 2.178121 2.041686 14 6 0 0.027657 2.160530 0.413937 15 1 0 0.168845 2.143468 -0.650589 16 1 0 0.905805 2.177561 1.028944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072225 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116703 3.079299 2.450220 1.075643 0.000000 6 C 2.455498 2.735712 3.421302 1.388549 2.116703 7 H 2.735712 2.578166 3.801061 2.150126 3.079299 8 H 3.421302 3.801061 4.298778 2.151745 2.450220 9 C 3.238834 3.338757 4.058917 2.644648 3.215602 10 H 3.313387 3.733896 3.983179 2.446716 2.650292 11 H 4.063542 4.017907 4.979570 3.379343 3.988708 12 C 2.675271 2.495743 3.410902 2.741585 3.507594 13 H 3.266370 2.727112 4.044705 3.518086 4.413298 14 C 2.200000 2.259274 2.519198 2.725429 3.296357 15 H 2.246382 2.756286 2.287200 2.538089 2.752489 16 H 2.573127 2.358873 2.657911 3.489900 4.102490 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072225 1.834422 0.000000 9 C 2.171304 2.254616 2.522660 0.000000 10 H 2.234820 2.767476 2.321526 1.073983 0.000000 11 H 2.482799 2.297508 2.584569 1.072225 1.834422 12 C 2.711816 2.536817 3.461056 1.388549 2.150126 13 H 3.282259 2.747069 4.067161 2.116703 3.079299 14 C 3.334841 3.420419 4.164449 2.455498 2.735712 15 H 3.423606 3.821703 4.113000 2.735712 2.578166 16 H 4.168954 4.106211 5.089237 3.421302 3.801061 11 12 13 14 15 11 H 0.000000 12 C 2.151745 0.000000 13 H 2.450220 1.075643 0.000000 14 C 3.421302 1.388549 2.116703 0.000000 15 H 3.801061 2.150126 3.079299 1.073983 0.000000 16 H 4.298778 2.151745 2.450220 1.072225 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 0.223115 1.585159 0.288991 2 1 0 -0.201679 1.383515 1.254563 3 1 0 -0.081430 2.485749 -0.206849 4 6 0 1.131801 0.710697 -0.292108 5 1 0 1.524269 0.964476 -1.260908 6 6 0 1.567169 -0.469823 0.295170 7 1 0 1.209519 -0.774126 1.261050 8 1 0 2.271572 -1.111856 -0.196031 9 6 0 -0.206847 -1.570110 -0.302154 10 1 0 0.221562 -1.343554 -1.260579 11 1 0 0.108073 -2.475256 0.178683 12 6 0 -1.132988 -0.720933 0.288802 13 1 0 -1.528292 -0.999175 1.249699 14 6 0 -1.582391 0.463806 -0.279089 15 1 0 -1.222700 0.791970 -1.236361 16 1 0 -2.300057 1.085471 0.219063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4803788 3.9661536 2.4200937 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 230.5004639329 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) = -231.574448438 A.U. after 13 cycles Convg = 0.9579D-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 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. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 246 with in-core refinement. Isotropic polarizability for W= 0.000000 67.24 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 -- -11.17332 -11.17171 -11.16955 -11.16840 -11.15726 Alpha occ. eigenvalues -- -11.15689 -1.09834 -1.03006 -0.95559 -0.87200 Alpha occ. eigenvalues -- -0.76788 -0.75014 -0.65819 -0.64057 -0.61593 Alpha occ. eigenvalues -- -0.58283 -0.54116 -0.52077 -0.50939 -0.50017 Alpha occ. eigenvalues -- -0.46794 -0.30448 -0.27674 Alpha virt. eigenvalues -- 0.13603 0.17842 0.27123 0.28173 0.28994 Alpha virt. eigenvalues -- 0.29438 0.32718 0.35657 0.36940 0.37190 Alpha virt. eigenvalues -- 0.38645 0.39396 0.41717 0.53032 0.55486 Alpha virt. eigenvalues -- 0.58061 0.59699 0.87704 0.90188 0.92689 Alpha virt. eigenvalues -- 0.92951 0.98213 1.01262 1.01829 1.05978 Alpha virt. eigenvalues -- 1.06238 1.07867 1.12838 1.17577 1.18502 Alpha virt. eigenvalues -- 1.22421 1.28849 1.31204 1.31867 1.34290 Alpha virt. eigenvalues -- 1.36553 1.37160 1.41556 1.42348 1.43021 Alpha virt. eigenvalues -- 1.48857 1.55465 1.63541 1.64472 1.72079 Alpha virt. eigenvalues -- 1.75018 1.84222 2.07702 2.20013 2.26749 Alpha virt. eigenvalues -- 2.67943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.366223 0.402558 0.392600 0.453603 -0.038256 -0.092721 2 H 0.402558 0.451688 -0.020436 -0.050018 0.001810 0.001701 3 H 0.392600 -0.020436 0.457936 -0.046997 -0.001287 0.002341 4 C 0.453603 -0.050018 -0.046997 5.320817 0.404512 0.439996 5 H -0.038256 0.001810 -0.001287 0.404512 0.453561 -0.039314 6 C -0.092721 0.001701 0.002341 0.439996 -0.039314 5.370084 7 H 0.001738 0.001300 0.000001 -0.049277 0.001805 0.400793 8 H 0.002326 0.000002 -0.000044 -0.046856 -0.001239 0.391864 9 C -0.016042 0.000534 0.000115 -0.053409 0.000262 0.047665 10 H 0.000581 0.000036 -0.000003 -0.009642 0.000590 -0.021406 11 H 0.000120 -0.000003 0.000000 0.001179 -0.000012 -0.006321 12 C -0.048236 -0.008261 0.001044 -0.058124 0.000334 -0.043863 13 H 0.000326 0.000465 -0.000010 0.000300 0.000002 0.000239 14 C 0.038386 -0.018219 -0.005371 -0.041654 0.000289 -0.012000 15 H -0.018346 0.001330 -0.001209 -0.007259 0.000500 0.000385 16 H -0.004035 -0.000864 -0.000241 0.000979 -0.000008 0.000053 7 8 9 10 11 12 1 C 0.001738 0.002326 -0.016042 0.000581 0.000120 -0.048236 2 H 0.001300 0.000002 0.000534 0.000036 -0.000003 -0.008261 3 H 0.000001 -0.000044 0.000115 -0.000003 0.000000 0.001044 4 C -0.049277 -0.046856 -0.053409 -0.009642 0.001179 -0.058124 5 H 0.001805 -0.001239 0.000262 0.000590 -0.000012 0.000334 6 C 0.400793 0.391864 0.047665 -0.021406 -0.006321 -0.043863 7 H 0.449306 -0.020234 -0.019176 0.001555 -0.001208 -0.006997 8 H -0.020234 0.455787 -0.005650 -0.000963 -0.000350 0.001082 9 C -0.019176 -0.005650 5.379628 0.402937 0.392296 0.442126 10 H 0.001555 -0.000963 0.402937 0.453279 -0.020248 -0.049716 11 H -0.001208 -0.000350 0.392296 -0.020248 0.456536 -0.046661 12 C -0.006997 0.001082 0.442126 -0.049716 -0.046661 5.315336 13 H 0.000550 -0.000009 -0.038829 0.001813 -0.001265 0.404634 14 C 0.000424 0.000060 -0.092575 0.001745 0.002334 0.450947 15 H 0.000026 -0.000001 0.001758 0.001297 0.000000 -0.049717 16 H 0.000000 0.000000 0.002324 0.000003 -0.000044 -0.046857 13 14 15 16 1 C 0.000326 0.038386 -0.018346 -0.004035 2 H 0.000465 -0.018219 0.001330 -0.000864 3 H -0.000010 -0.005371 -0.001209 -0.000241 4 C 0.000300 -0.041654 -0.007259 0.000979 5 H 0.000002 0.000289 0.000500 -0.000008 6 C 0.000239 -0.012000 0.000385 0.000053 7 H 0.000550 0.000424 0.000026 0.000000 8 H -0.000009 0.000060 -0.000001 0.000000 9 C -0.038829 -0.092575 0.001758 0.002324 10 H 0.001813 0.001745 0.001297 0.000003 11 H -0.001265 0.002334 0.000000 -0.000044 12 C 0.404634 0.450947 -0.049717 -0.046857 13 H 0.453523 -0.038617 0.001802 -0.001276 14 C -0.038617 5.356678 0.401820 0.391904 15 H 0.001802 0.401820 0.450421 -0.020556 16 H -0.001276 0.391904 -0.020556 0.456860 Mulliken atomic charges: 1 1 C -0.440825 2 H 0.236376 3 H 0.221564 4 C -0.258151 5 H 0.216451 6 C -0.439496 7 H 0.239394 8 H 0.224225 9 C -0.443963 10 H 0.238142 11 H 0.223647 12 C -0.257071 13 H 0.216353 14 C -0.436152 15 H 0.237749 16 H 0.221756 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017115 2 H 0.000000 3 H 0.000000 4 C -0.041700 5 H 0.000000 6 C 0.024122 7 H 0.000000 8 H 0.000000 9 C 0.017826 10 H 0.000000 11 H 0.000000 12 C -0.040718 13 H 0.000000 14 C 0.023354 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.056761 2 H 0.040815 3 H 0.047427 4 C -0.111595 5 H 0.024523 6 C -0.029334 7 H 0.041223 8 H 0.043838 9 C -0.058627 10 H 0.042018 11 H 0.047526 12 C -0.112872 13 H 0.024278 14 C -0.026461 15 H 0.040902 16 H 0.043098 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031482 2 H 0.000000 3 H 0.000000 4 C -0.087072 5 H 0.000000 6 C 0.055727 7 H 0.000000 8 H 0.000000 9 C 0.030918 10 H 0.000000 11 H 0.000000 12 C -0.088594 13 H 0.000000 14 C 0.057540 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.2965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0259 Y= -0.0313 Z= 0.0087 Tot= 0.0416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2366 YY= -38.4120 ZZ= -37.6469 XY= -4.9987 XZ= -3.4074 YZ= -2.3386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8047 YY= 1.0198 ZZ= 1.7849 XY= -4.9987 XZ= -3.4074 YZ= -2.3386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1510 YYY= -0.0751 ZZZ= 0.0710 XYY= -0.0022 XXY= -0.1131 XXZ= 0.0751 XZZ= 0.0786 YZZ= 0.0771 YYZ= 0.0555 XYZ= 0.0518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.2219 YYYY= -330.2550 ZZZZ= -89.5579 XXXY= -22.7316 XXXZ= -17.8631 YYYX= -19.1026 YYYZ= -12.8852 ZZZX= -6.9964 ZZZY= -4.8605 XXYY= -120.1708 XXZZ= -76.5357 YYZZ= -71.7847 XXYZ= -2.4609 YYXZ= -5.4904 ZZXY= -2.3359 N-N= 2.305004639329D+02 E-N=-9.991487540346D+02 KE= 2.311775563511D+02 Exact polarizability: 76.828 -2.048 75.000 1.456 0.491 49.890 Approx polarizability: 73.422 -4.835 74.158 -1.771 -1.482 44.952 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018000361 0.027829080 0.001663046 2 1 0.001689711 -0.024385495 -0.004923968 3 1 -0.000241982 -0.007525837 0.000194968 4 6 0.006274621 -0.053940122 0.004607057 5 1 -0.000066121 0.001439591 -0.000563283 6 6 0.017516359 0.034468783 0.007367653 7 1 -0.001018534 -0.024868023 -0.004540900 8 1 0.000120358 -0.006712858 0.000221840 9 6 0.013333413 -0.032324643 -0.003757156 10 1 -0.002109465 0.026663947 0.004639919 11 1 0.000107848 0.008987222 -0.000336997 12 6 0.003071188 0.051915924 -0.004320579 13 1 0.000027741 -0.001443599 0.000538612 14 6 -0.021431351 -0.029887975 -0.005186237 15 1 0.000888587 0.024825767 0.004629176 16 1 -0.000162013 0.004958238 -0.000233150 ------------------------------------------------------------------- Cartesian Forces: Max 0.053940122 RMS 0.016961786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019542951 RMS 0.007562660 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 --- -0.04479 0.00827 0.01267 0.01451 0.01510 Eigenvalues --- 0.01679 0.02068 0.02222 0.02318 0.02330 Eigenvalues --- 0.02372 0.02914 0.03063 0.03353 0.03456 Eigenvalues --- 0.03543 0.06886 0.09318 0.10589 0.10734 Eigenvalues --- 0.11833 0.12252 0.12352 0.12503 0.15284 Eigenvalues --- 0.15522 0.16548 0.17571 0.27789 0.36066 Eigenvalues --- 0.36691 0.37198 0.38328 0.38615 0.38955 Eigenvalues --- 0.39023 0.39602 0.40220 0.40288 0.46162 Eigenvalues --- 0.48203 0.484451000.000001000.000001000.00000 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 0.00257 0.00697 0.13079 -0.14718 -0.35620 R6 R7 R8 R9 R10 1 -0.01077 -0.22621 0.01335 -0.01866 -0.19859 R11 R12 R13 R14 R15 1 0.00017 -0.13130 0.15402 -0.00998 0.00074 R16 R17 R18 R19 R20 1 -0.15170 0.00891 -0.00295 -0.00885 0.36836 R21 R22 R23 R24 R25 1 0.02525 0.19137 0.15850 0.02352 -0.00553 R26 R27 R28 R29 R30 1 0.21551 -0.00294 -0.00690 -0.13328 -0.00021 R31 R32 R33 A1 A2 1 0.12882 0.00260 0.00927 0.03271 -0.02108 A3 A4 A5 A6 A7 1 -0.01163 -0.02455 0.00319 0.02136 0.02022 A8 A9 A10 A11 A12 1 0.01043 -0.03064 -0.03505 0.02006 0.01499 A13 A14 A15 A16 A17 1 0.02610 -0.00624 -0.01986 -0.02047 -0.00864 A18 D1 D2 D3 D4 1 0.02911 0.11618 0.10860 -0.18546 -0.19304 D5 D6 D7 D8 D9 1 0.12629 -0.18124 0.11871 -0.18882 0.12350 D10 D11 D12 D13 D14 1 0.11556 -0.19141 -0.19935 0.12137 -0.17298 D15 D16 1 0.11342 -0.18092 RFO step: Lambda0=2.194082899D-04 Lambda=-3.74170885D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.02721366 RMS(Int)= 0.00105236 Iteration 2 RMS(Cart)= 0.00089509 RMS(Int)= 0.00070704 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00070704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00747 0.00000 -0.00533 -0.00526 2.02427 R2 2.02621 -0.00230 0.00000 -0.00032 -0.00018 2.02603 R3 2.62398 -0.01900 0.00000 -0.00853 -0.00886 2.61512 R4 5.05553 -0.00125 0.00000 -0.00342 -0.00352 5.05201 R5 4.15740 -0.00073 0.00000 -0.05480 -0.05475 4.10265 R6 4.24505 0.00954 0.00000 0.05515 0.05476 4.29981 R7 4.86250 0.00156 0.00000 -0.02421 -0.02459 4.83792 R8 4.71627 0.00388 0.00000 0.05606 0.05669 4.77296 R9 4.26941 0.00816 0.00000 0.04752 0.04720 4.31661 R10 4.76059 0.00406 0.00000 -0.00514 -0.00543 4.75517 R11 2.03267 0.00056 0.00000 -0.00031 -0.00031 2.03236 R12 2.62398 -0.01563 0.00000 -0.01114 -0.01141 2.61257 R13 4.99766 -0.00050 0.00000 0.01066 0.01064 5.00830 R14 4.62362 0.00560 0.00000 0.06572 0.06629 4.68992 R15 5.18085 0.01344 0.00000 0.05059 0.05101 5.23185 R16 5.15031 -0.00473 0.00000 -0.02175 -0.02203 5.12829 R17 4.79629 0.00182 0.00000 0.04176 0.04264 4.83893 R18 2.02953 -0.00737 0.00000 -0.00526 -0.00519 2.02434 R19 2.02621 -0.00096 0.00000 0.00026 0.00047 2.02668 R20 4.10317 -0.00239 0.00000 -0.03361 -0.03359 4.06958 R21 4.22320 0.00900 0.00000 0.05167 0.05133 4.27453 R22 4.69181 0.00357 0.00000 0.01241 0.01213 4.70394 R23 5.12459 -0.00454 0.00000 -0.01131 -0.01137 5.11322 R24 4.26061 0.00914 0.00000 0.05119 0.05086 4.31147 R25 4.79389 0.00234 0.00000 0.04321 0.04391 4.83780 R26 4.76714 0.00143 0.00000 -0.00151 -0.00191 4.76523 R27 2.02953 -0.00797 0.00000 -0.00561 -0.00553 2.02401 R28 2.02621 -0.00198 0.00000 -0.00050 -0.00035 2.02586 R29 2.62398 -0.01428 0.00000 -0.01062 -0.01096 2.61302 R30 2.03267 0.00051 0.00000 -0.00036 -0.00036 2.03231 R31 2.62398 -0.01954 0.00000 -0.00874 -0.00905 2.61493 R32 2.02953 -0.00761 0.00000 -0.00543 -0.00535 2.02418 R33 2.02621 -0.00101 0.00000 0.00067 0.00087 2.02708 A1 2.05005 -0.00036 0.00000 0.00387 0.00251 2.05256 A2 2.11396 -0.00065 0.00000 -0.00867 -0.01063 2.10334 A3 2.11917 0.00101 0.00000 0.00480 0.00334 2.12252 A4 2.05682 0.00363 0.00000 0.01008 0.00996 2.06679 A5 2.16954 -0.00705 0.00000 -0.02045 -0.02128 2.14826 A6 2.05682 0.00343 0.00000 0.01037 0.01025 2.06708 A7 2.11396 -0.00017 0.00000 -0.00646 -0.00816 2.10581 A8 2.11917 0.00037 0.00000 0.00396 0.00282 2.12199 A9 2.05005 -0.00020 0.00000 0.00250 0.00147 2.05152 A10 2.05005 0.00004 0.00000 0.00330 0.00230 2.05234 A11 2.11396 -0.00139 0.00000 -0.00835 -0.00990 2.10406 A12 2.11917 0.00134 0.00000 0.00505 0.00395 2.12312 A13 2.05682 0.00368 0.00000 0.01068 0.01056 2.06738 A14 2.16954 -0.00725 0.00000 -0.02100 -0.02182 2.14772 A15 2.05682 0.00357 0.00000 0.01032 0.01019 2.06701 A16 2.11396 0.00024 0.00000 -0.00727 -0.00945 2.10452 A17 2.11917 0.00014 0.00000 0.00406 0.00261 2.12178 A18 2.05005 -0.00038 0.00000 0.00321 0.00188 2.05193 D1 3.14159 0.00694 0.00000 0.04582 0.04578 -3.09581 D2 0.00000 0.01602 0.00000 0.09674 0.09620 0.09620 D3 0.00000 -0.00804 0.00000 -0.06171 -0.06160 -0.06160 D4 3.14159 0.00105 0.00000 -0.01079 -0.01118 3.13041 D5 0.00000 -0.01688 0.00000 -0.09427 -0.09371 -0.09371 D6 3.14159 0.00021 0.00000 0.00247 0.00297 -3.13863 D7 3.14159 -0.00780 0.00000 -0.04335 -0.04328 3.09831 D8 0.00000 0.00930 0.00000 0.05339 0.05339 0.05339 D9 3.14159 -0.00692 0.00000 -0.03897 -0.03901 3.10258 D10 0.00000 -0.01590 0.00000 -0.09011 -0.08965 -0.08965 D11 0.00000 0.00961 0.00000 0.05503 0.05495 0.05495 D12 3.14159 0.00063 0.00000 0.00390 0.00431 -3.13728 D13 0.00000 0.01671 0.00000 0.10081 0.10015 0.10015 D14 -3.14159 0.00132 0.00000 -0.00886 -0.00932 3.13227 D15 3.14159 0.00773 0.00000 0.04967 0.04952 -3.09207 D16 0.00000 -0.00765 0.00000 -0.06000 -0.05995 -0.05995 Item Value Threshold Converged? Maximum Force 0.019543 0.000450 NO RMS Force 0.007563 0.000300 NO Maximum Displacement 0.075947 0.001800 NO RMS Displacement 0.027452 0.001200 NO Predicted change in Energy=-1.325531D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008717 0.011116 0.005622 2 1 0 -0.030944 -0.038581 1.075436 3 1 0 0.950061 -0.018741 -0.473248 4 6 0 -1.184710 -0.012725 -0.723448 5 1 0 -1.121590 -0.004260 -1.797041 6 6 0 -2.436633 0.011492 -0.137409 7 1 0 -2.542162 -0.035777 0.927569 8 1 0 -3.332855 -0.010592 -0.726047 9 6 0 -2.412653 2.133074 0.231374 10 1 0 -2.376432 2.161172 -0.838703 11 1 0 -3.378235 2.159610 0.696359 12 6 0 -1.247803 2.172440 0.975402 13 1 0 -1.324953 2.179187 2.048063 14 6 0 0.012953 2.144849 0.405730 15 1 0 0.131157 2.182992 -0.658194 16 1 0 0.901279 2.185058 1.005659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071198 0.000000 3 H 1.072131 1.833354 0.000000 4 C 1.383861 2.137247 2.149392 0.000000 5 H 2.118565 3.072753 2.458531 1.075481 0.000000 6 C 2.432125 2.694594 3.403439 1.382512 2.117538 7 H 2.696391 2.515569 3.762739 2.137536 3.072868 8 H 3.403778 3.761481 4.290378 2.148148 2.456983 9 C 3.214432 3.331826 4.053967 2.650279 3.217065 10 H 3.307824 3.742212 3.993887 2.481797 2.679951 11 H 4.055465 4.022450 4.984711 3.398006 3.998978 12 C 2.673411 2.525740 3.424977 2.768577 3.527094 13 H 3.256466 2.745716 4.045193 3.536299 4.426468 14 C 2.171030 2.284250 2.516326 2.713773 3.279947 15 H 2.275360 2.822612 2.356361 2.560652 2.765939 16 H 2.560115 2.412152 2.654482 3.488755 4.091484 6 7 8 9 10 6 C 0.000000 7 H 1.071237 0.000000 8 H 1.072472 1.833105 0.000000 9 C 2.153529 2.281529 2.521652 0.000000 10 H 2.261982 2.823786 2.375710 1.071058 0.000000 11 H 2.489216 2.360551 2.595202 1.072038 1.833037 12 C 2.705801 2.560053 3.465256 1.382752 2.136564 13 H 3.272769 2.764628 4.064785 2.117918 3.072352 14 C 3.293430 3.399420 4.137786 2.431893 2.694075 15 H 3.402966 3.818929 4.100707 2.695328 2.514172 16 H 4.143990 4.098230 5.074207 3.403581 3.761068 11 12 13 14 15 11 H 0.000000 12 C 2.148667 0.000000 13 H 2.458344 1.075453 0.000000 14 C 3.403652 1.383761 2.118592 0.000000 15 H 3.761808 2.137821 3.073125 1.071149 0.000000 16 H 4.290753 2.149332 2.458201 1.072686 1.833439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490725 1.509015 0.285713 2 1 0 0.090244 1.384519 1.271401 3 1 0 0.363784 2.463827 -0.185121 4 6 0 1.250142 0.508824 -0.295642 5 1 0 1.671342 0.686324 -1.269163 6 6 0 1.444645 -0.728226 0.290205 7 1 0 1.074860 -0.930347 1.275067 8 1 0 2.040524 -1.485333 -0.180872 9 6 0 -0.478460 -1.500135 -0.295893 10 1 0 -0.065112 -1.354962 -1.273253 11 1 0 -0.340420 -2.458508 0.164252 12 6 0 -1.252936 -0.517489 0.292831 13 1 0 -1.681191 -0.713298 1.259710 14 6 0 -1.454777 0.727097 -0.277310 15 1 0 -1.082536 0.944098 -1.257977 16 1 0 -2.067526 1.469166 0.196532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370318 3.9702434 2.4412887 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 231.1710495758 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) = -231.587650579 A.U. after 14 cycles Convg = 0.3263D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011492280 0.024823066 0.002366058 2 1 0.002568124 -0.021011397 -0.003007597 3 1 -0.000110043 -0.005943001 0.000380425 4 6 0.004676696 -0.045704281 0.002081936 5 1 -0.000056495 0.001382053 -0.000343335 6 6 0.011618881 0.028995618 0.005884629 7 1 -0.002018642 -0.021184888 -0.002950898 8 1 0.000131649 -0.005305247 0.000490035 9 6 0.008379238 -0.027443544 -0.003276374 10 1 -0.002860968 0.022898526 0.002729017 11 1 -0.000038717 0.007201950 -0.000414333 12 6 0.001604869 0.044025759 -0.001952427 13 1 0.000028985 -0.001389765 0.000332080 14 6 -0.014196565 -0.026306040 -0.004682435 15 1 0.002040338 0.021186315 0.002996197 16 1 -0.000275072 0.003774875 -0.000632978 ------------------------------------------------------------------- Cartesian Forces: Max 0.045704281 RMS 0.014163434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013617700 RMS 0.005637326 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 --- -0.04479 0.00861 0.01267 0.01451 0.01511 Eigenvalues --- 0.01644 0.02067 0.02222 0.02315 0.02331 Eigenvalues --- 0.02370 0.02913 0.03062 0.03347 0.03454 Eigenvalues --- 0.03545 0.06980 0.09311 0.10563 0.10704 Eigenvalues --- 0.11825 0.12238 0.12341 0.12484 0.15275 Eigenvalues --- 0.15512 0.16548 0.17569 0.27783 0.36062 Eigenvalues --- 0.36678 0.37199 0.38323 0.38593 0.38949 Eigenvalues --- 0.39024 0.39595 0.40223 0.40274 0.46160 Eigenvalues --- 0.48310 0.484391000.000001000.000001000.00000 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 0.00261 0.00669 0.13118 -0.14881 -0.35681 R6 R7 R8 R9 R10 1 -0.01062 -0.22599 0.01554 -0.01846 -0.19797 R11 R12 R13 R14 R15 1 0.00018 -0.13118 0.15567 -0.00947 0.00130 R16 R17 R18 R19 R20 1 -0.15484 0.01153 -0.00295 -0.00875 0.36738 R21 R22 R23 R24 R25 1 0.02609 0.19119 0.16081 0.02443 -0.00566 R26 R27 R28 R29 R30 1 0.21529 -0.00294 -0.00669 -0.13292 -0.00020 R31 R32 R33 A1 A2 1 0.12937 0.00268 0.00902 0.02370 -0.03042 A3 A4 A5 A6 A7 1 -0.02029 -0.02446 0.00328 0.02146 0.02959 A8 A9 A10 A11 A12 1 0.01804 -0.02308 -0.02737 0.02920 0.02265 A13 A14 A15 A16 A17 1 0.02562 -0.00563 -0.02035 -0.03015 -0.01709 A18 D1 D2 D3 D4 1 0.02041 0.11605 0.10868 -0.18526 -0.19263 D5 D6 D7 D8 D9 1 0.12388 -0.18126 0.11776 -0.18738 0.12250 D10 D11 D12 D13 D14 1 0.11345 -0.19002 -0.19907 0.12097 -0.17288 D15 D16 1 0.11319 -0.18067 RFO step: Lambda0=6.966551085D-05 Lambda=-2.96157003D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.02333929 RMS(Int)= 0.00094541 Iteration 2 RMS(Cart)= 0.00075152 RMS(Int)= 0.00066198 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00066198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02427 -0.00462 0.00000 -0.00277 -0.00272 2.02155 R2 2.02603 -0.00132 0.00000 0.00031 0.00039 2.02643 R3 2.61512 -0.01165 0.00000 -0.00426 -0.00449 2.61063 R4 5.05201 -0.00068 0.00000 -0.00326 -0.00338 5.04863 R5 4.10265 -0.00213 0.00000 -0.05412 -0.05407 4.04858 R6 4.29981 0.00757 0.00000 0.05149 0.05114 4.35094 R7 4.83792 0.00014 0.00000 -0.02654 -0.02679 4.81113 R8 4.77296 0.00488 0.00000 0.06475 0.06525 4.83821 R9 4.31661 0.00649 0.00000 0.04479 0.04452 4.36112 R10 4.75517 0.00238 0.00000 -0.00787 -0.00803 4.74714 R11 2.03236 0.00035 0.00000 -0.00039 -0.00039 2.03198 R12 2.61257 -0.00945 0.00000 -0.00491 -0.00511 2.60746 R13 5.00830 0.00001 0.00000 0.00679 0.00672 5.01502 R14 4.68992 0.00629 0.00000 0.07500 0.07548 4.76540 R15 5.23185 0.00991 0.00000 0.04228 0.04258 5.27443 R16 5.12829 -0.00351 0.00000 -0.02078 -0.02106 5.10723 R17 4.83893 0.00317 0.00000 0.05103 0.05176 4.89069 R18 2.02434 -0.00457 0.00000 -0.00276 -0.00271 2.02164 R19 2.02668 -0.00052 0.00000 0.00059 0.00073 2.02741 R20 4.06958 -0.00307 0.00000 -0.04213 -0.04209 4.02749 R21 4.27453 0.00715 0.00000 0.04889 0.04860 4.32312 R22 4.70394 0.00236 0.00000 0.00510 0.00493 4.70886 R23 5.11322 -0.00328 0.00000 -0.01440 -0.01453 5.09869 R24 4.31147 0.00722 0.00000 0.04766 0.04736 4.35883 R25 4.83780 0.00347 0.00000 0.05205 0.05267 4.89047 R26 4.76523 0.00047 0.00000 -0.00947 -0.00974 4.75549 R27 2.02401 -0.00496 0.00000 -0.00298 -0.00291 2.02110 R28 2.02586 -0.00117 0.00000 0.00016 0.00025 2.02611 R29 2.61302 -0.00862 0.00000 -0.00466 -0.00490 2.60812 R30 2.03231 0.00032 0.00000 -0.00041 -0.00041 2.03190 R31 2.61493 -0.01196 0.00000 -0.00436 -0.00458 2.61035 R32 2.02418 -0.00470 0.00000 -0.00280 -0.00274 2.02144 R33 2.02708 -0.00052 0.00000 0.00080 0.00093 2.02801 A1 2.05256 -0.00053 0.00000 -0.00040 -0.00169 2.05087 A2 2.10334 -0.00108 0.00000 -0.00861 -0.01033 2.09301 A3 2.12252 0.00047 0.00000 -0.00006 -0.00139 2.12112 A4 2.06679 0.00256 0.00000 0.00696 0.00679 2.07358 A5 2.14826 -0.00526 0.00000 -0.01608 -0.01684 2.13141 A6 2.06708 0.00239 0.00000 0.00695 0.00677 2.07385 A7 2.10581 -0.00078 0.00000 -0.00734 -0.00903 2.09678 A8 2.12199 0.00005 0.00000 -0.00015 -0.00138 2.12061 A9 2.05152 -0.00041 0.00000 -0.00042 -0.00158 2.04995 A10 2.05234 -0.00022 0.00000 0.00033 -0.00083 2.05152 A11 2.10406 -0.00157 0.00000 -0.00827 -0.00984 2.09422 A12 2.12312 0.00072 0.00000 0.00037 -0.00084 2.12228 A13 2.06738 0.00257 0.00000 0.00700 0.00684 2.07422 A14 2.14772 -0.00540 0.00000 -0.01639 -0.01716 2.13056 A15 2.06701 0.00253 0.00000 0.00720 0.00702 2.07403 A16 2.10452 -0.00053 0.00000 -0.00801 -0.00989 2.09463 A17 2.12178 -0.00011 0.00000 -0.00036 -0.00167 2.12011 A18 2.05193 -0.00055 0.00000 -0.00100 -0.00225 2.04968 D1 -3.09581 0.00578 0.00000 0.04323 0.04312 -3.05269 D2 0.09620 0.01295 0.00000 0.09446 0.09396 0.19016 D3 -0.06160 -0.00697 0.00000 -0.05850 -0.05832 -0.11992 D4 3.13041 0.00020 0.00000 -0.00728 -0.00747 3.12294 D5 -0.09371 -0.01362 0.00000 -0.09476 -0.09423 -0.18794 D6 -3.13863 0.00065 0.00000 0.00400 0.00429 -3.13434 D7 3.09831 -0.00645 0.00000 -0.04353 -0.04337 3.05494 D8 0.05339 0.00782 0.00000 0.05524 0.05514 0.10854 D9 3.10258 -0.00577 0.00000 -0.04038 -0.04033 3.06225 D10 -0.08965 -0.01287 0.00000 -0.09165 -0.09122 -0.18087 D11 0.05495 0.00804 0.00000 0.05670 0.05654 0.11149 D12 -3.13728 0.00094 0.00000 0.00543 0.00565 -3.13163 D13 0.10015 0.01348 0.00000 0.09738 0.09678 0.19693 D14 3.13227 0.00039 0.00000 -0.00577 -0.00602 3.12626 D15 -3.09207 0.00638 0.00000 0.04612 0.04590 -3.04618 D16 -0.05995 -0.00671 0.00000 -0.05703 -0.05691 -0.11686 Item Value Threshold Converged? Maximum Force 0.013618 0.000450 NO RMS Force 0.005637 0.000300 NO Maximum Displacement 0.074765 0.001800 NO RMS Displacement 0.023495 0.001200 NO Predicted change in Energy=-1.061820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013703 0.022075 0.011802 2 1 0 -0.050922 -0.075602 1.076444 3 1 0 0.948875 -0.034643 -0.457386 4 6 0 -1.180859 -0.025410 -0.725757 5 1 0 -1.116619 -0.008732 -1.798984 6 6 0 -2.425853 0.024804 -0.133015 7 1 0 -2.519617 -0.070388 0.928412 8 1 0 -3.326041 -0.019436 -0.715022 9 6 0 -2.408224 2.124933 0.229464 10 1 0 -2.360361 2.200736 -0.836291 11 1 0 -3.376343 2.177225 0.687248 12 6 0 -1.250203 2.184270 0.978000 13 1 0 -1.325117 2.180599 2.050616 14 6 0 0.002025 2.129431 0.397474 15 1 0 0.104389 2.220080 -0.663451 16 1 0 0.896335 2.190373 0.987567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069761 0.000000 3 H 1.072340 1.831367 0.000000 4 C 1.381485 2.127724 2.146596 0.000000 5 H 2.120453 3.067290 2.463092 1.075277 0.000000 6 C 2.416494 2.667053 3.390802 1.379810 2.119120 7 H 2.669892 2.473135 3.735258 2.128514 3.067718 8 H 3.391398 3.733485 4.282700 2.145217 2.461023 9 C 3.194232 3.334157 4.050388 2.653837 3.214868 10 H 3.312496 3.764808 4.011425 2.521739 2.712088 11 H 4.050709 4.035484 4.990997 3.415894 4.008255 12 C 2.671621 2.560271 3.438001 2.791108 3.541009 13 H 3.245889 2.768217 4.045789 3.549019 4.433516 14 C 2.142415 2.307807 2.512076 2.702629 3.263057 15 H 2.302420 2.884703 2.416484 2.588043 2.783505 16 H 2.545939 2.457608 2.653553 3.487106 4.080798 6 7 8 9 10 6 C 0.000000 7 H 1.069804 0.000000 8 H 1.072860 1.831336 0.000000 9 C 2.131254 2.306593 2.516498 0.000000 10 H 2.287699 2.880546 2.424130 1.069519 0.000000 11 H 2.491822 2.417417 2.606571 1.072172 1.831376 12 C 2.698110 2.587924 3.468681 1.380159 2.127058 13 H 3.259956 2.784442 4.061109 2.119626 3.066980 14 C 3.256603 3.388182 4.114766 2.416102 2.666107 15 H 3.391566 3.829580 4.097065 2.668253 2.470879 16 H 4.120961 4.096739 5.060684 3.391034 3.732644 11 12 13 14 15 11 H 0.000000 12 C 2.145939 0.000000 13 H 2.462989 1.075235 0.000000 14 C 3.391109 1.381338 2.120566 0.000000 15 H 3.733861 2.128512 3.067769 1.069700 0.000000 16 H 4.283239 2.146568 2.462726 1.073179 1.831371 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652234 1.434545 0.281724 2 1 0 0.290921 1.357422 1.285662 3 1 0 0.653260 2.406653 -0.170954 4 6 0 1.310676 0.367131 -0.297572 5 1 0 1.738828 0.491671 -1.276038 6 6 0 1.335428 -0.883359 0.285125 7 1 0 0.987957 -1.015452 1.288268 8 1 0 1.855487 -1.703842 -0.170259 9 6 0 -0.643100 -1.428847 -0.289428 10 1 0 -0.265119 -1.335767 -1.285589 11 1 0 -0.633982 -2.404450 0.155173 12 6 0 -1.314142 -0.373974 0.295195 13 1 0 -1.750539 -0.512113 1.268132 14 6 0 -1.341986 0.883921 -0.274910 15 1 0 -0.993018 1.025443 -1.276134 16 1 0 -1.878450 1.693937 0.180934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5765451 3.9797232 2.4584419 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 231.6524004232 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) = -231.598138292 A.U. after 14 cycles Convg = 0.2546D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007177300 0.021128237 0.002431118 2 1 0.003152793 -0.017448982 -0.001711118 3 1 0.000017859 -0.004444122 0.000554584 4 6 0.003387614 -0.037707732 0.000549405 5 1 -0.000040800 0.001256197 -0.000231930 6 6 0.007625742 0.023691466 0.004560943 7 1 -0.002735662 -0.017446488 -0.001901155 8 1 0.000100337 -0.003971267 0.000730984 9 6 0.005173581 -0.022647807 -0.002723416 10 1 -0.003387470 0.019058585 0.001488029 11 1 -0.000154884 0.005489635 -0.000560002 12 6 0.000681893 0.036317545 -0.000492206 13 1 0.000030477 -0.001262824 0.000228741 14 6 -0.009214521 -0.022128562 -0.003935279 15 1 0.002816174 0.017422681 0.001898218 16 1 -0.000275834 0.002693438 -0.000886916 ------------------------------------------------------------------- Cartesian Forces: Max 0.037707732 RMS 0.011580896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010609540 RMS 0.004182636 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 --- -0.04469 0.00923 0.01266 0.01450 0.01512 Eigenvalues --- 0.01637 0.02063 0.02221 0.02307 0.02343 Eigenvalues --- 0.02370 0.02910 0.03073 0.03343 0.03449 Eigenvalues --- 0.03548 0.07157 0.09291 0.10486 0.10617 Eigenvalues --- 0.11803 0.12201 0.12320 0.12433 0.15246 Eigenvalues --- 0.15481 0.16546 0.17566 0.27764 0.36048 Eigenvalues --- 0.36639 0.37189 0.38308 0.38525 0.38933 Eigenvalues --- 0.39024 0.39577 0.40206 0.40247 0.46154 Eigenvalues --- 0.48372 0.485751000.000001000.000001000.00000 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 0.00267 0.00629 0.13150 -0.15043 -0.35740 R6 R7 R8 R9 R10 1 -0.01083 -0.22565 0.01729 -0.01855 -0.19735 R11 R12 R13 R14 R15 1 0.00019 -0.13106 0.15740 -0.00893 0.00170 R16 R17 R18 R19 R20 1 -0.15782 0.01372 -0.00289 -0.00847 0.36698 R21 R22 R23 R24 R25 1 0.02681 0.19082 0.16326 0.02514 -0.00565 R26 R27 R28 R29 R30 1 0.21492 -0.00290 -0.00634 -0.13259 -0.00019 R31 R32 R33 A1 A2 1 0.12986 0.00276 0.00863 0.01481 -0.03938 A3 A4 A5 A6 A7 1 -0.02858 -0.02433 0.00329 0.02157 0.03913 A8 A9 A10 A11 A12 1 0.02590 -0.01515 -0.01924 0.03865 0.03065 A13 A14 A15 A16 A17 1 0.02515 -0.00509 -0.02083 -0.03931 -0.02513 A18 D1 D2 D3 D4 1 0.01186 0.11553 0.10822 -0.18429 -0.19160 D5 D6 D7 D8 D9 1 0.12149 -0.18086 0.11675 -0.18561 0.12147 D10 D11 D12 D13 D14 1 0.11138 -0.18834 -0.19842 0.12006 -0.17214 D15 D16 1 0.11256 -0.17965 RFO step: Lambda0=2.083598320D-05 Lambda=-2.22132817D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.01964288 RMS(Int)= 0.00080880 Iteration 2 RMS(Cart)= 0.00058989 RMS(Int)= 0.00058787 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00058787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02155 -0.00262 0.00000 -0.00075 -0.00071 2.02084 R2 2.02643 -0.00064 0.00000 0.00087 0.00090 2.02733 R3 2.61063 -0.00654 0.00000 -0.00034 -0.00044 2.61019 R4 5.04863 -0.00030 0.00000 -0.00256 -0.00269 5.04594 R5 4.04858 -0.00274 0.00000 -0.05303 -0.05290 3.99567 R6 4.35094 0.00570 0.00000 0.04628 0.04598 4.39693 R7 4.81113 -0.00066 0.00000 -0.02885 -0.02896 4.78217 R8 4.83821 0.00525 0.00000 0.07449 0.07482 4.91303 R9 4.36112 0.00488 0.00000 0.04080 0.04061 4.40173 R10 4.74714 0.00123 0.00000 -0.01091 -0.01096 4.73617 R11 2.03198 0.00025 0.00000 -0.00027 -0.00027 2.03171 R12 2.60746 -0.00516 0.00000 -0.00020 -0.00030 2.60716 R13 5.01502 0.00027 0.00000 0.00504 0.00493 5.01995 R14 4.76540 0.00640 0.00000 0.08571 0.08605 4.85145 R15 5.27443 0.00697 0.00000 0.03446 0.03459 5.30902 R16 5.10723 -0.00252 0.00000 -0.01901 -0.01928 5.08795 R17 4.89069 0.00390 0.00000 0.06154 0.06206 4.95275 R18 2.02164 -0.00262 0.00000 -0.00079 -0.00074 2.02089 R19 2.02741 -0.00022 0.00000 0.00080 0.00087 2.02828 R20 4.02749 -0.00326 0.00000 -0.04621 -0.04610 3.98139 R21 4.32312 0.00544 0.00000 0.04624 0.04602 4.36914 R22 4.70886 0.00143 0.00000 -0.00063 -0.00070 4.70816 R23 5.09869 -0.00233 0.00000 -0.01537 -0.01555 5.08314 R24 4.35883 0.00544 0.00000 0.04367 0.04342 4.40225 R25 4.89047 0.00406 0.00000 0.06208 0.06253 4.95300 R26 4.75549 -0.00017 0.00000 -0.01515 -0.01528 4.74021 R27 2.02110 -0.00287 0.00000 -0.00096 -0.00091 2.02019 R28 2.02611 -0.00058 0.00000 0.00074 0.00077 2.02689 R29 2.60812 -0.00465 0.00000 -0.00005 -0.00016 2.60796 R30 2.03190 0.00023 0.00000 -0.00027 -0.00027 2.03163 R31 2.61035 -0.00669 0.00000 -0.00038 -0.00048 2.60987 R32 2.02144 -0.00266 0.00000 -0.00071 -0.00065 2.02079 R33 2.02801 -0.00020 0.00000 0.00091 0.00097 2.02898 A1 2.05087 -0.00083 0.00000 -0.00602 -0.00722 2.04365 A2 2.09301 -0.00101 0.00000 -0.00595 -0.00736 2.08565 A3 2.12112 0.00005 0.00000 -0.00459 -0.00576 2.11537 A4 2.07358 0.00162 0.00000 0.00316 0.00294 2.07652 A5 2.13141 -0.00361 0.00000 -0.01072 -0.01143 2.11998 A6 2.07385 0.00150 0.00000 0.00309 0.00287 2.07672 A7 2.09678 -0.00087 0.00000 -0.00581 -0.00733 2.08945 A8 2.12061 -0.00022 0.00000 -0.00437 -0.00556 2.11505 A9 2.04995 -0.00076 0.00000 -0.00552 -0.00670 2.04324 A10 2.05152 -0.00062 0.00000 -0.00493 -0.00614 2.04537 A11 2.09422 -0.00137 0.00000 -0.00620 -0.00765 2.08657 A12 2.12228 0.00023 0.00000 -0.00415 -0.00535 2.11694 A13 2.07422 0.00162 0.00000 0.00306 0.00284 2.07706 A14 2.13056 -0.00371 0.00000 -0.01087 -0.01157 2.11899 A15 2.07403 0.00161 0.00000 0.00333 0.00311 2.07714 A16 2.09463 -0.00068 0.00000 -0.00566 -0.00718 2.08745 A17 2.12011 -0.00034 0.00000 -0.00474 -0.00588 2.11423 A18 2.04968 -0.00084 0.00000 -0.00651 -0.00765 2.04203 D1 -3.05269 0.00456 0.00000 0.04024 0.04009 -3.01261 D2 0.19016 0.01010 0.00000 0.09197 0.09159 0.28176 D3 -0.11992 -0.00569 0.00000 -0.05445 -0.05423 -0.17415 D4 3.12294 -0.00015 0.00000 -0.00272 -0.00272 3.12021 D5 -0.18794 -0.01061 0.00000 -0.09360 -0.09318 -0.28112 D6 -3.13434 0.00077 0.00000 0.00269 0.00275 -3.13158 D7 3.05494 -0.00507 0.00000 -0.04187 -0.04167 3.01326 D8 0.10854 0.00630 0.00000 0.05442 0.05426 0.16280 D9 3.06225 -0.00461 0.00000 -0.04023 -0.04009 3.02216 D10 -0.18087 -0.01010 0.00000 -0.09188 -0.09151 -0.27239 D11 0.11149 0.00644 0.00000 0.05551 0.05530 0.16679 D12 -3.13163 0.00095 0.00000 0.00386 0.00388 -3.12776 D13 0.19693 0.01046 0.00000 0.09352 0.09309 0.29002 D14 3.12626 -0.00004 0.00000 -0.00167 -0.00171 3.12454 D15 -3.04618 0.00497 0.00000 0.04186 0.04164 -3.00453 D16 -0.11686 -0.00553 0.00000 -0.05333 -0.05315 -0.17001 Item Value Threshold Converged? Maximum Force 0.010610 0.000450 NO RMS Force 0.004183 0.000300 NO Maximum Displacement 0.072555 0.001800 NO RMS Displacement 0.019719 0.001200 NO Predicted change in Energy=-8.234282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015040 0.032806 0.018529 2 1 0 -0.057098 -0.110183 1.077476 3 1 0 0.947968 -0.047285 -0.447449 4 6 0 -1.177473 -0.038539 -0.724113 5 1 0 -1.112454 -0.013670 -1.796993 6 6 0 -2.419078 0.038808 -0.127561 7 1 0 -2.509538 -0.102917 0.928550 8 1 0 -3.319557 -0.026276 -0.708010 9 6 0 -2.407599 2.115790 0.225812 10 1 0 -2.356821 2.239130 -0.834871 11 1 0 -3.375142 2.192245 0.682371 12 6 0 -1.252374 2.196421 0.976514 13 1 0 -1.325550 2.182425 2.049020 14 6 0 -0.005117 2.114471 0.389125 15 1 0 0.091717 2.253813 -0.666681 16 1 0 0.890919 2.193277 0.975404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069385 0.000000 3 H 1.072816 1.827433 0.000000 4 C 1.381252 2.122757 2.143390 0.000000 5 H 2.121932 3.063603 2.463277 1.075136 0.000000 6 C 2.408480 2.655798 3.383303 1.379652 2.120619 7 H 2.658774 2.456969 3.721669 2.123637 3.064049 8 H 3.383959 3.720032 4.275524 2.142179 2.461168 9 C 3.179013 3.347408 4.048704 2.656445 3.209944 10 H 3.328678 3.803298 4.037255 2.567277 2.747588 11 H 4.048969 4.057918 4.998126 3.432834 4.016599 12 C 2.670198 2.599865 3.450129 2.809411 3.549143 13 H 3.234377 2.794444 4.046338 3.555964 4.433967 14 C 2.114419 2.329295 2.506275 2.692428 3.245656 15 H 2.326754 2.941548 2.465011 2.620882 2.805194 16 H 2.530614 2.493006 2.654785 3.485342 4.070663 6 7 8 9 10 6 C 0.000000 7 H 1.069410 0.000000 8 H 1.073322 1.827657 0.000000 9 C 2.106860 2.329570 2.508413 0.000000 10 H 2.312051 2.935671 2.464755 1.069036 0.000000 11 H 2.491453 2.465288 2.618795 1.072582 1.827894 12 C 2.689883 2.621014 3.471490 1.380072 2.121966 13 H 3.244750 2.807147 4.056555 2.121169 3.063260 14 C 3.225297 3.388202 4.095364 2.408026 2.654094 15 H 3.391311 3.855577 4.103329 2.657475 2.454352 16 H 4.100530 4.103390 5.048604 3.383506 3.718469 11 12 13 14 15 11 H 0.000000 12 C 2.143054 0.000000 13 H 2.463463 1.075091 0.000000 14 C 3.383653 1.381084 2.122125 0.000000 15 H 3.720597 2.123668 3.064111 1.069354 0.000000 16 H 4.276113 2.143296 2.462824 1.073692 1.827247 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751591 1.376140 0.276989 2 1 0 0.433454 1.333504 1.297065 3 1 0 0.845796 2.349047 -0.165179 4 6 0 1.344273 0.268630 -0.297473 5 1 0 1.768766 0.356550 -1.281339 6 6 0 1.247570 -0.980716 0.279782 7 1 0 0.938363 -1.071025 1.299524 8 1 0 1.717588 -1.836652 -0.165724 9 6 0 -0.744696 -1.372313 -0.282699 10 1 0 -0.410011 -1.317350 -1.296506 11 1 0 -0.830829 -2.348730 0.152758 12 6 0 -1.347727 -0.273853 0.295519 13 1 0 -1.780201 -0.371828 1.274900 14 6 0 -1.251896 0.981666 -0.271825 15 1 0 -0.941872 1.078675 -1.290645 16 1 0 -1.735745 1.830486 0.173383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5969179 3.9937719 2.4703193 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 231.9301594140 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) = -231.606276106 A.U. after 14 cycles Convg = 0.2644D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004662331 0.016962848 0.001930976 2 1 0.003178520 -0.013791686 -0.000882627 3 1 0.000124165 -0.003019593 0.000618355 4 6 0.002433599 -0.029942014 -0.000012589 5 1 -0.000019610 0.001024015 -0.000176130 6 6 0.005151852 0.018515171 0.003278587 7 1 -0.002906951 -0.013671422 -0.001180048 8 1 0.000004367 -0.002719757 0.000802946 9 6 0.003434713 -0.017884721 -0.001976982 10 1 -0.003422309 0.015130615 0.000688331 11 1 -0.000255433 0.003845496 -0.000618503 12 6 0.000224187 0.028818944 0.000030133 13 1 0.000033456 -0.001029921 0.000176125 14 6 -0.006081269 -0.017571137 -0.002913498 15 1 0.002948886 0.013628536 0.001166703 16 1 -0.000185841 0.001704624 -0.000931778 ------------------------------------------------------------------- Cartesian Forces: Max 0.029942014 RMS 0.009116895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007989703 RMS 0.003089234 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 --- -0.04449 0.00962 0.01265 0.01450 0.01513 Eigenvalues --- 0.01675 0.02057 0.02219 0.02295 0.02346 Eigenvalues --- 0.02387 0.02905 0.03110 0.03336 0.03443 Eigenvalues --- 0.03544 0.07199 0.09260 0.10363 0.10481 Eigenvalues --- 0.11772 0.12144 0.12299 0.12364 0.15199 Eigenvalues --- 0.15429 0.16544 0.17563 0.27733 0.36022 Eigenvalues --- 0.36577 0.37160 0.38284 0.38411 0.38912 Eigenvalues --- 0.39024 0.39556 0.40109 0.40249 0.46144 Eigenvalues --- 0.48317 0.486701000.000001000.000001000.00000 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 0.00273 0.00575 0.13174 -0.15197 -0.35743 R6 R7 R8 R9 R10 1 -0.01160 -0.22496 0.01750 -0.01911 -0.19662 R11 R12 R13 R14 R15 1 0.00020 -0.13122 0.15909 -0.00911 0.00197 R16 R17 R18 R19 R20 1 -0.16041 0.01443 -0.00286 -0.00802 0.36724 R21 R22 R23 R24 R25 1 0.02723 0.19025 0.16583 0.02551 -0.00606 R26 R27 R28 R29 R30 1 0.21453 -0.00291 -0.00583 -0.13253 -0.00018 R31 R32 R33 A1 A2 1 0.13027 0.00284 0.00811 0.00631 -0.04779 A3 A4 A5 A6 A7 1 -0.03625 -0.02411 0.00314 0.02175 0.04818 A8 A9 A10 A11 A12 1 0.03382 -0.00692 -0.01071 0.04781 0.03878 A13 A14 A15 A16 A17 1 0.02475 -0.00471 -0.02120 -0.04779 -0.03250 A18 D1 D2 D3 D4 1 0.00376 0.11472 0.10694 -0.18230 -0.19007 D5 D6 D7 D8 D9 1 0.12001 -0.17999 0.11615 -0.18385 0.12087 D10 D11 D12 D13 D14 1 0.11023 -0.18668 -0.19733 0.11841 -0.17088 D15 D16 1 0.11169 -0.17760 RFO step: Lambda0=7.762209924D-06 Lambda=-1.56381976D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.01786042 RMS(Int)= 0.00070901 Iteration 2 RMS(Cart)= 0.00049817 RMS(Int)= 0.00051333 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00051333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02084 -0.00131 0.00000 0.00081 0.00084 2.02168 R2 2.02733 -0.00019 0.00000 0.00134 0.00134 2.02867 R3 2.61019 -0.00357 0.00000 0.00194 0.00191 2.61210 R4 5.04594 -0.00008 0.00000 -0.00128 -0.00144 5.04451 R5 3.99567 -0.00265 0.00000 -0.05173 -0.05155 3.94412 R6 4.39693 0.00406 0.00000 0.04089 0.04063 4.43755 R7 4.78217 -0.00098 0.00000 -0.03265 -0.03269 4.74948 R8 4.91303 0.00486 0.00000 0.08089 0.08114 4.99418 R9 4.40173 0.00351 0.00000 0.03698 0.03682 4.43855 R10 4.73617 0.00048 0.00000 -0.01638 -0.01637 4.71981 R11 2.03171 0.00020 0.00000 -0.00008 -0.00008 2.03164 R12 2.60716 -0.00264 0.00000 0.00245 0.00242 2.60959 R13 5.01995 0.00035 0.00000 0.00532 0.00517 5.02513 R14 4.85145 0.00578 0.00000 0.09338 0.09364 4.94509 R15 5.30902 0.00482 0.00000 0.03174 0.03177 5.34079 R16 5.08795 -0.00171 0.00000 -0.01600 -0.01625 5.07170 R17 4.95275 0.00385 0.00000 0.06885 0.06924 5.02199 R18 2.02089 -0.00132 0.00000 0.00079 0.00084 2.02173 R19 2.02828 0.00001 0.00000 0.00108 0.00111 2.02939 R20 3.98139 -0.00295 0.00000 -0.04701 -0.04684 3.93455 R21 4.36914 0.00398 0.00000 0.04361 0.04343 4.41257 R22 4.70816 0.00072 0.00000 -0.00731 -0.00731 4.70086 R23 5.08314 -0.00159 0.00000 -0.01375 -0.01395 5.06919 R24 4.40225 0.00389 0.00000 0.03911 0.03889 4.44113 R25 4.95300 0.00393 0.00000 0.06910 0.06945 5.02244 R26 4.74021 -0.00051 0.00000 -0.02030 -0.02034 4.71987 R27 2.02019 -0.00146 0.00000 0.00069 0.00073 2.02092 R28 2.02689 -0.00015 0.00000 0.00130 0.00130 2.02818 R29 2.60796 -0.00237 0.00000 0.00246 0.00242 2.61038 R30 2.03163 0.00019 0.00000 -0.00007 -0.00007 2.03156 R31 2.60987 -0.00362 0.00000 0.00197 0.00194 2.61181 R32 2.02079 -0.00134 0.00000 0.00088 0.00093 2.02172 R33 2.02898 0.00002 0.00000 0.00107 0.00109 2.03007 A1 2.04365 -0.00099 0.00000 -0.01078 -0.01183 2.03183 A2 2.08565 -0.00082 0.00000 -0.00424 -0.00542 2.08023 A3 2.11537 -0.00016 0.00000 -0.00727 -0.00824 2.10713 A4 2.07652 0.00093 0.00000 0.00026 0.00000 2.07652 A5 2.11998 -0.00235 0.00000 -0.00742 -0.00813 2.11186 A6 2.07672 0.00086 0.00000 0.00018 -0.00008 2.07664 A7 2.08945 -0.00077 0.00000 -0.00460 -0.00590 2.08355 A8 2.11505 -0.00035 0.00000 -0.00717 -0.00821 2.10684 A9 2.04324 -0.00097 0.00000 -0.01036 -0.01145 2.03180 A10 2.04537 -0.00089 0.00000 -0.01015 -0.01128 2.03410 A11 2.08657 -0.00105 0.00000 -0.00453 -0.00581 2.08076 A12 2.11694 -0.00006 0.00000 -0.00720 -0.00825 2.10868 A13 2.07706 0.00094 0.00000 0.00012 -0.00014 2.07693 A14 2.11899 -0.00241 0.00000 -0.00743 -0.00813 2.11086 A15 2.07714 0.00091 0.00000 0.00033 0.00006 2.07721 A16 2.08745 -0.00066 0.00000 -0.00425 -0.00549 2.08195 A17 2.11423 -0.00040 0.00000 -0.00727 -0.00820 2.10603 A18 2.04203 -0.00098 0.00000 -0.01096 -0.01194 2.03009 D1 -3.01261 0.00341 0.00000 0.03785 0.03766 -2.97495 D2 0.28176 0.00765 0.00000 0.09093 0.09061 0.37237 D3 -0.17415 -0.00432 0.00000 -0.04950 -0.04926 -0.22341 D4 3.12021 -0.00009 0.00000 0.00359 0.00370 3.12391 D5 -0.28112 -0.00799 0.00000 -0.09237 -0.09202 -0.37314 D6 -3.13158 0.00055 0.00000 -0.00190 -0.00197 -3.13356 D7 3.01326 -0.00376 0.00000 -0.03928 -0.03907 2.97419 D8 0.16280 0.00478 0.00000 0.05118 0.05098 0.21377 D9 3.02216 -0.00348 0.00000 -0.03909 -0.03891 2.98326 D10 -0.27239 -0.00768 0.00000 -0.09209 -0.09177 -0.36416 D11 0.16679 0.00486 0.00000 0.05173 0.05149 0.21828 D12 -3.12776 0.00066 0.00000 -0.00127 -0.00137 -3.12913 D13 0.29002 0.00786 0.00000 0.09112 0.09078 0.38080 D14 3.12454 -0.00003 0.00000 0.00410 0.00417 3.12871 D15 -3.00453 0.00366 0.00000 0.03810 0.03789 -2.96665 D16 -0.17001 -0.00423 0.00000 -0.04892 -0.04872 -0.21873 Item Value Threshold Converged? Maximum Force 0.007990 0.000450 NO RMS Force 0.003089 0.000300 NO Maximum Displacement 0.069555 0.001800 NO RMS Displacement 0.017909 0.001200 NO Predicted change in Energy=-6.133640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014364 0.043401 0.025531 2 1 0 -0.053626 -0.142321 1.078382 3 1 0 0.947267 -0.055427 -0.441324 4 6 0 -1.174548 -0.052852 -0.719692 5 1 0 -1.108860 -0.019755 -1.792268 6 6 0 -2.414806 0.052715 -0.121700 7 1 0 -2.508997 -0.132845 0.927719 8 1 0 -3.313321 -0.030103 -0.704014 9 6 0 -2.408989 2.106351 0.221185 10 1 0 -2.362626 2.275938 -0.833690 11 1 0 -3.374133 2.203093 0.680578 12 6 0 -1.254210 2.209641 0.972149 13 1 0 -1.325960 2.185155 2.044526 14 6 0 -0.009785 2.100066 0.380854 15 1 0 0.089179 2.284409 -0.668336 16 1 0 0.885545 2.192851 0.967223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069828 0.000000 3 H 1.073524 1.821770 0.000000 4 C 1.382262 2.120741 2.139999 0.000000 5 H 2.122805 3.060911 2.460483 1.075095 0.000000 6 C 2.404971 2.655825 3.378963 1.380934 2.121684 7 H 2.658609 2.460007 3.718337 2.121583 3.061291 8 H 3.379461 3.716872 4.268753 2.138951 2.458465 9 C 3.166745 3.367351 4.046808 2.659183 3.203850 10 H 3.352136 3.851685 4.067506 2.616827 2.785858 11 H 4.047394 4.084725 5.003406 3.447929 4.023367 12 C 2.669438 2.642804 3.460483 2.826225 3.554340 13 H 3.222380 2.823014 4.045641 3.559845 4.430547 14 C 2.087138 2.348780 2.497614 2.683827 3.228632 15 H 2.348253 2.993399 2.502536 2.657524 2.829787 16 H 2.513316 2.519411 2.653784 3.483224 4.060550 6 7 8 9 10 6 C 0.000000 7 H 1.069852 0.000000 8 H 1.073908 1.822099 0.000000 9 C 2.082072 2.350147 2.497648 0.000000 10 H 2.335031 2.987678 2.497691 1.069425 0.000000 11 H 2.487585 2.503227 2.628299 1.073267 1.822487 12 C 2.682502 2.657763 3.473602 1.381351 2.119914 13 H 3.228842 2.831954 4.051104 2.122201 3.060562 14 C 3.198176 3.395735 4.077733 2.404520 2.653659 15 H 3.398413 3.891148 4.115246 2.657780 2.457389 16 H 4.081453 4.115014 5.036371 3.379055 3.714943 11 12 13 14 15 11 H 0.000000 12 C 2.139890 0.000000 13 H 2.460831 1.075053 0.000000 14 C 3.379243 1.382111 2.123054 0.000000 15 H 3.717621 2.121668 3.061386 1.069848 0.000000 16 H 4.269324 2.139827 2.459958 1.074269 1.821437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825450 1.325964 0.271833 2 1 0 0.551577 1.313673 1.305938 3 1 0 0.995452 2.291404 -0.165749 4 6 0 1.367393 0.187978 -0.295560 5 1 0 1.783475 0.246899 -1.285122 6 6 0 1.169545 -1.054263 0.274240 7 1 0 0.903620 -1.121013 1.308364 8 1 0 1.598875 -1.934484 -0.166400 9 6 0 -0.820400 -1.323455 -0.275924 10 1 0 -0.532040 -1.301966 -1.305514 11 1 0 -0.984946 -2.292108 0.155976 12 6 0 -1.370438 -0.191760 0.294038 13 1 0 -1.793435 -0.257843 1.280164 14 6 0 -1.172327 1.055159 -0.268257 15 1 0 -0.905983 1.126802 -1.301942 16 1 0 -1.611939 1.930894 0.172065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6060759 4.0090851 2.4780537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0743647080 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) = -231.612342389 A.U. after 11 cycles Convg = 0.8316D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002933620 0.012512341 0.001279787 2 1 0.002779241 -0.010080813 -0.000360065 3 1 0.000165174 -0.001764716 0.000557446 4 6 0.001667334 -0.022187765 -0.000148403 5 1 -0.000002379 0.000712427 -0.000149391 6 6 0.003303481 0.013389630 0.002104890 7 1 -0.002612037 -0.009901118 -0.000671881 8 1 -0.000077716 -0.001621545 0.000713464 9 6 0.002242664 -0.013066579 -0.001239050 10 1 -0.003019362 0.011137587 0.000196938 11 1 -0.000291241 0.002361320 -0.000562379 12 6 0.000027693 0.021326596 0.000150424 13 1 0.000032010 -0.000718109 0.000149631 14 6 -0.003797502 -0.012830950 -0.001880423 15 1 0.002613167 0.009848680 0.000662376 16 1 -0.000096909 0.000883015 -0.000803365 ------------------------------------------------------------------- Cartesian Forces: Max 0.022187765 RMS 0.006674875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005616122 RMS 0.002164090 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 --- -0.04423 0.00987 0.01264 0.01449 0.01512 Eigenvalues --- 0.01693 0.02051 0.02216 0.02280 0.02335 Eigenvalues --- 0.02417 0.02899 0.03156 0.03324 0.03437 Eigenvalues --- 0.03539 0.07176 0.09221 0.10195 0.10300 Eigenvalues --- 0.11734 0.12071 0.12259 0.12295 0.15132 Eigenvalues --- 0.15354 0.16540 0.17564 0.27692 0.35989 Eigenvalues --- 0.36498 0.37126 0.38235 0.38279 0.38890 Eigenvalues --- 0.39024 0.39533 0.39961 0.40245 0.46131 Eigenvalues --- 0.48242 0.487141000.000001000.000001000.00000 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 0.00280 0.00512 0.13200 -0.15355 -0.35731 R6 R7 R8 R9 R10 1 -0.01256 -0.22411 0.01706 -0.01987 -0.19579 R11 R12 R13 R14 R15 1 0.00021 -0.13149 0.16082 -0.00934 0.00216 R16 R17 R18 R19 R20 1 -0.16287 0.01446 -0.00286 -0.00742 0.36766 R21 R22 R23 R24 R25 1 0.02769 0.18964 0.16837 0.02584 -0.00635 R26 R27 R28 R29 R30 1 0.21409 -0.00296 -0.00522 -0.13259 -0.00016 R31 R32 R33 A1 A2 1 0.13071 0.00294 0.00748 -0.00168 -0.05553 A3 A4 A5 A6 A7 1 -0.04325 -0.02383 0.00297 0.02192 0.05654 A8 A9 A10 A11 A12 1 0.04132 0.00121 -0.00223 0.05644 0.04652 A13 A14 A15 A16 A17 1 0.02435 -0.00438 -0.02150 -0.05549 -0.03919 A18 D1 D2 D3 D4 1 -0.00382 0.11383 0.10539 -0.17980 -0.18824 D5 D6 D7 D8 D9 1 0.11875 -0.17864 0.11559 -0.18179 0.12034 D10 D11 D12 D13 D14 1 0.10929 -0.18472 -0.19577 0.11657 -0.16931 D15 D16 1 0.11083 -0.17505 RFO step: Lambda0=3.074717112D-06 Lambda=-9.75046225D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.01728321 RMS(Int)= 0.00062689 Iteration 2 RMS(Cart)= 0.00045052 RMS(Int)= 0.00043283 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00043283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02168 -0.00047 0.00000 0.00205 0.00207 2.02375 R2 2.02867 0.00006 0.00000 0.00160 0.00157 2.03024 R3 2.61210 -0.00175 0.00000 0.00354 0.00356 2.61566 R4 5.04451 0.00006 0.00000 0.00079 0.00062 5.04513 R5 3.94412 -0.00217 0.00000 -0.04957 -0.04935 3.89477 R6 4.43755 0.00264 0.00000 0.03512 0.03488 4.47244 R7 4.74948 -0.00099 0.00000 -0.03664 -0.03663 4.71285 R8 4.99418 0.00399 0.00000 0.08564 0.08584 5.08001 R9 4.43855 0.00231 0.00000 0.03298 0.03284 4.47139 R10 4.71981 0.00001 0.00000 -0.02289 -0.02284 4.69697 R11 2.03164 0.00017 0.00000 0.00016 0.00016 2.03180 R12 2.60959 -0.00111 0.00000 0.00430 0.00433 2.61392 R13 5.02513 0.00037 0.00000 0.00710 0.00691 5.03204 R14 4.94509 0.00470 0.00000 0.09987 0.10008 5.04517 R15 5.34079 0.00317 0.00000 0.03194 0.03191 5.37270 R16 5.07170 -0.00101 0.00000 -0.01161 -0.01186 5.05984 R17 5.02199 0.00330 0.00000 0.07461 0.07491 5.09691 R18 2.02173 -0.00048 0.00000 0.00204 0.00209 2.02381 R19 2.02939 0.00015 0.00000 0.00127 0.00126 2.03065 R20 3.93455 -0.00235 0.00000 -0.04590 -0.04569 3.88886 R21 4.41257 0.00268 0.00000 0.04085 0.04067 4.45324 R22 4.70086 0.00022 0.00000 -0.01485 -0.01480 4.68606 R23 5.06919 -0.00095 0.00000 -0.01025 -0.01046 5.05874 R24 4.44113 0.00254 0.00000 0.03391 0.03371 4.47485 R25 5.02244 0.00333 0.00000 0.07465 0.07491 5.09736 R26 4.71987 -0.00061 0.00000 -0.02520 -0.02518 4.69469 R27 2.02092 -0.00054 0.00000 0.00207 0.00211 2.02303 R28 2.02818 0.00011 0.00000 0.00167 0.00165 2.02983 R29 2.61038 -0.00100 0.00000 0.00417 0.00419 2.61456 R30 2.03156 0.00016 0.00000 0.00018 0.00018 2.03174 R31 2.61181 -0.00174 0.00000 0.00363 0.00365 2.61547 R32 2.02172 -0.00050 0.00000 0.00210 0.00215 2.02387 R33 2.03007 0.00013 0.00000 0.00113 0.00112 2.03120 A1 2.03183 -0.00095 0.00000 -0.01435 -0.01521 2.01661 A2 2.08023 -0.00059 0.00000 -0.00268 -0.00361 2.07662 A3 2.10713 -0.00021 0.00000 -0.00895 -0.00970 2.09742 A4 2.07652 0.00043 0.00000 -0.00230 -0.00259 2.07393 A5 2.11186 -0.00137 0.00000 -0.00497 -0.00569 2.10617 A6 2.07664 0.00039 0.00000 -0.00238 -0.00267 2.07396 A7 2.08355 -0.00060 0.00000 -0.00348 -0.00453 2.07902 A8 2.10684 -0.00033 0.00000 -0.00895 -0.00978 2.09706 A9 2.03180 -0.00096 0.00000 -0.01411 -0.01504 2.01675 A10 2.03410 -0.00094 0.00000 -0.01441 -0.01538 2.01871 A11 2.08076 -0.00073 0.00000 -0.00297 -0.00403 2.07674 A12 2.10868 -0.00017 0.00000 -0.00920 -0.01005 2.09863 A13 2.07693 0.00044 0.00000 -0.00244 -0.00273 2.07420 A14 2.11086 -0.00140 0.00000 -0.00483 -0.00555 2.10531 A15 2.07721 0.00041 0.00000 -0.00237 -0.00267 2.07454 A16 2.08195 -0.00053 0.00000 -0.00297 -0.00394 2.07801 A17 2.10603 -0.00035 0.00000 -0.00881 -0.00953 2.09649 A18 2.03009 -0.00092 0.00000 -0.01411 -0.01492 2.01517 D1 -2.97495 0.00236 0.00000 0.03608 0.03589 -2.93905 D2 0.37237 0.00542 0.00000 0.09030 0.09004 0.46241 D3 -0.22341 -0.00296 0.00000 -0.04289 -0.04265 -0.26606 D4 3.12391 0.00009 0.00000 0.01133 0.01149 3.13540 D5 -0.37314 -0.00562 0.00000 -0.09106 -0.09077 -0.46391 D6 -3.13356 0.00024 0.00000 -0.00846 -0.00861 3.14102 D7 2.97419 -0.00256 0.00000 -0.03685 -0.03664 2.93755 D8 0.21377 0.00330 0.00000 0.04575 0.04552 0.25929 D9 2.98326 -0.00242 0.00000 -0.03819 -0.03800 2.94525 D10 -0.36416 -0.00546 0.00000 -0.09235 -0.09208 -0.45624 D11 0.21828 0.00333 0.00000 0.04546 0.04520 0.26349 D12 -3.12913 0.00029 0.00000 -0.00870 -0.00887 -3.13800 D13 0.38080 0.00552 0.00000 0.08902 0.08875 0.46954 D14 3.12871 0.00011 0.00000 0.01100 0.01112 3.13983 D15 -2.96665 0.00248 0.00000 0.03485 0.03465 -2.93199 D16 -0.21873 -0.00293 0.00000 -0.04317 -0.04298 -0.26171 Item Value Threshold Converged? Maximum Force 0.005616 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.066015 0.001800 NO RMS Displacement 0.017334 0.001200 NO Predicted change in Energy=-4.168067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012409 0.053714 0.032557 2 1 0 -0.042127 -0.171702 1.079067 3 1 0 0.946717 -0.058232 -0.438384 4 6 0 -1.172101 -0.068817 -0.713072 5 1 0 -1.105704 -0.028034 -1.785425 6 6 0 -2.412505 0.066102 -0.115988 7 1 0 -2.516804 -0.159698 0.925686 8 1 0 -3.307439 -0.030118 -0.702968 9 6 0 -2.411649 2.097024 0.216105 10 1 0 -2.376530 2.310871 -0.832274 11 1 0 -3.373205 2.208526 0.681668 12 6 0 -1.255601 2.224369 0.965500 13 1 0 -1.326132 2.189664 2.037771 14 6 0 -0.012456 2.086438 0.372924 15 1 0 0.095267 2.311625 -0.668567 16 1 0 0.880444 2.188585 0.962523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070924 0.000000 3 H 1.074356 1.814758 0.000000 4 C 1.384147 2.121129 2.136576 0.000000 5 H 2.122978 3.058946 2.455171 1.075181 0.000000 6 C 2.404720 2.665220 3.376947 1.383226 2.122171 7 H 2.667437 2.479455 3.723837 2.121795 3.059193 8 H 3.377166 3.722627 4.262469 2.135712 2.453437 9 C 3.156764 3.392116 4.043774 2.662840 3.198044 10 H 3.381088 3.907150 4.100216 2.669789 2.827362 11 H 4.044689 4.113331 5.005441 3.460701 4.028686 12 C 2.669766 2.688228 3.468626 2.843111 3.558564 13 H 3.210768 2.853739 4.043541 3.562527 4.425336 14 C 2.061024 2.366160 2.485527 2.677553 3.213200 15 H 2.366713 3.039738 2.528670 2.697166 2.857220 16 H 2.493933 2.536863 2.648608 3.480866 4.050852 6 7 8 9 10 6 C 0.000000 7 H 1.070956 0.000000 8 H 1.074575 1.815051 0.000000 9 C 2.057895 2.367986 2.484325 0.000000 10 H 2.356554 3.035426 2.522606 1.070543 0.000000 11 H 2.479754 2.530109 2.633072 1.074138 1.815449 12 C 2.676968 2.697405 3.475131 1.383567 2.120367 13 H 3.213782 2.859009 4.045326 2.122592 3.058624 14 C 3.175063 3.409169 4.061313 2.404336 2.663027 15 H 3.411251 3.933445 4.130781 2.667081 2.477212 16 H 4.063451 4.130023 5.023432 3.376892 3.720770 11 12 13 14 15 11 H 0.000000 12 C 2.136600 0.000000 13 H 2.455582 1.075148 0.000000 14 C 3.377109 1.384045 2.123232 0.000000 15 H 3.723447 2.121940 3.059332 1.070988 0.000000 16 H 4.262958 2.136347 2.454615 1.074864 1.814413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885990 1.280412 0.266496 2 1 0 0.656235 1.297327 1.312347 3 1 0 1.119644 2.232995 -0.171945 4 6 0 1.385272 0.116382 -0.291730 5 1 0 1.790730 0.151090 -1.286924 6 6 0 1.097018 -1.115030 0.268490 7 1 0 0.874610 -1.172492 1.314521 8 1 0 1.488647 -2.013471 -0.172127 9 6 0 -0.882617 -1.278927 -0.269204 10 1 0 -0.641956 -1.289524 -1.312291 11 1 0 -1.113465 -2.234034 0.164677 12 6 0 -1.387589 -0.118841 0.290670 13 1 0 -1.798247 -0.158187 1.283523 14 6 0 -1.098667 1.115677 -0.264371 15 1 0 -0.876007 1.176605 -1.310184 16 1 0 -1.496624 2.011654 0.176296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6071930 4.0233892 2.4816172 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1042611241 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) = -231.616464603 A.U. after 11 cycles Convg = 0.2536D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001611655 0.007938177 0.000638888 2 1 0.002016066 -0.006387075 -0.000055286 3 1 0.000152886 -0.000778666 0.000371113 4 6 0.001022760 -0.014379458 -0.000070389 5 1 0.000008973 0.000361182 -0.000134148 6 6 0.001802114 0.008375529 0.001087079 7 1 -0.001925143 -0.006205149 -0.000304413 8 1 -0.000120503 -0.000750132 0.000477093 9 6 0.001281530 -0.008256145 -0.000593102 10 1 -0.002223231 0.007128759 -0.000072108 11 1 -0.000259190 0.001142113 -0.000379889 12 6 -0.000020797 0.013788177 0.000067478 13 1 0.000025194 -0.000366574 0.000133228 14 6 -0.002022661 -0.008066969 -0.000942144 15 1 0.001898884 0.006160606 0.000306910 16 1 -0.000025225 0.000295627 -0.000530310 ------------------------------------------------------------------- Cartesian Forces: Max 0.014379458 RMS 0.004250232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003447315 RMS 0.001337525 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 --- -0.04392 0.01005 0.01263 0.01448 0.01511 Eigenvalues --- 0.01695 0.02043 0.02212 0.02263 0.02320 Eigenvalues --- 0.02447 0.02890 0.03192 0.03306 0.03434 Eigenvalues --- 0.03533 0.07115 0.09172 0.09983 0.10079 Eigenvalues --- 0.11690 0.11992 0.12185 0.12245 0.15047 Eigenvalues --- 0.15257 0.16534 0.17568 0.27641 0.35953 Eigenvalues --- 0.36406 0.37092 0.38064 0.38241 0.38868 Eigenvalues --- 0.39024 0.39510 0.39773 0.40229 0.46112 Eigenvalues --- 0.48149 0.487241000.000001000.000001000.00000 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 0.00289 0.00442 0.13229 -0.15521 -0.35715 R6 R7 R8 R9 R10 1 -0.01357 -0.22315 0.01628 -0.02070 -0.19488 R11 R12 R13 R14 R15 1 0.00022 -0.13186 0.16258 -0.00949 0.00228 R16 R17 R18 R19 R20 1 -0.16526 0.01405 -0.00288 -0.00674 0.36806 R21 R22 R23 R24 R25 1 0.02827 0.18903 0.17082 0.02619 -0.00643 R26 R27 R28 R29 R30 1 0.21361 -0.00306 -0.00453 -0.13274 -0.00015 R31 R32 R33 A1 A2 1 0.13119 0.00305 0.00678 -0.00901 -0.06247 A3 A4 A5 A6 A7 1 -0.04946 -0.02352 0.00282 0.02206 0.06403 A8 A9 A10 A11 A12 1 0.04813 0.00894 0.00588 0.06433 0.05357 A13 A14 A15 A16 A17 1 0.02393 -0.00406 -0.02176 -0.06230 -0.04511 A18 D1 D2 D3 D4 1 -0.01074 0.11299 0.10379 -0.17706 -0.18626 D5 D6 D7 D8 D9 1 0.11754 -0.17691 0.11502 -0.17944 0.11979 D10 D11 D12 D13 D14 1 0.10840 -0.18245 -0.19384 0.11477 -0.16758 D15 D16 1 0.11008 -0.17227 RFO step: Lambda0=1.108049555D-06 Lambda=-4.70765410D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.01785881 RMS(Int)= 0.00056516 Iteration 2 RMS(Cart)= 0.00044280 RMS(Int)= 0.00035358 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00035358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02375 0.00001 0.00000 0.00301 0.00304 2.02679 R2 2.03024 0.00016 0.00000 0.00165 0.00160 2.03184 R3 2.61566 -0.00068 0.00000 0.00474 0.00480 2.62046 R4 5.04513 0.00015 0.00000 0.00398 0.00379 5.04892 R5 3.89477 -0.00147 0.00000 -0.04604 -0.04579 3.84898 R6 4.47244 0.00143 0.00000 0.02908 0.02888 4.50132 R7 4.71285 -0.00076 0.00000 -0.03941 -0.03936 4.67349 R8 5.08001 0.00278 0.00000 0.08909 0.08925 5.16926 R9 4.47139 0.00127 0.00000 0.02878 0.02864 4.50004 R10 4.69697 -0.00019 0.00000 -0.02887 -0.02878 4.66818 R11 2.03180 0.00015 0.00000 0.00045 0.00045 2.03225 R12 2.61392 -0.00026 0.00000 0.00571 0.00578 2.61970 R13 5.03204 0.00034 0.00000 0.01047 0.01026 5.04230 R14 5.04517 0.00327 0.00000 0.10586 0.10603 5.15120 R15 5.37270 0.00184 0.00000 0.03442 0.03433 5.40703 R16 5.05984 -0.00044 0.00000 -0.00568 -0.00592 5.05392 R17 5.09691 0.00238 0.00000 0.07913 0.07937 5.17627 R18 2.02381 0.00000 0.00000 0.00300 0.00304 2.02685 R19 2.03065 0.00020 0.00000 0.00134 0.00130 2.03196 R20 3.88886 -0.00158 0.00000 -0.04301 -0.04276 3.84610 R21 4.45324 0.00153 0.00000 0.03788 0.03771 4.49095 R22 4.68606 -0.00006 0.00000 -0.02216 -0.02207 4.66398 R23 5.05874 -0.00042 0.00000 -0.00497 -0.00519 5.05355 R24 4.47485 0.00138 0.00000 0.02802 0.02786 4.50270 R25 5.09736 0.00239 0.00000 0.07907 0.07926 5.17661 R26 4.69469 -0.00051 0.00000 -0.02902 -0.02895 4.66575 R27 2.02303 0.00000 0.00000 0.00322 0.00327 2.02630 R28 2.02983 0.00022 0.00000 0.00183 0.00178 2.03160 R29 2.61456 -0.00024 0.00000 0.00544 0.00551 2.62007 R30 2.03174 0.00014 0.00000 0.00048 0.00048 2.03222 R31 2.61547 -0.00065 0.00000 0.00486 0.00493 2.62039 R32 2.02387 -0.00003 0.00000 0.00300 0.00305 2.02692 R33 2.03120 0.00016 0.00000 0.00109 0.00106 2.03226 A1 2.01661 -0.00069 0.00000 -0.01630 -0.01698 1.99964 A2 2.07662 -0.00037 0.00000 -0.00124 -0.00195 2.07467 A3 2.09742 -0.00018 0.00000 -0.00999 -0.01053 2.08689 A4 2.07393 0.00010 0.00000 -0.00461 -0.00490 2.06903 A5 2.10617 -0.00062 0.00000 -0.00288 -0.00361 2.10256 A6 2.07396 0.00008 0.00000 -0.00469 -0.00498 2.06898 A7 2.07902 -0.00040 0.00000 -0.00236 -0.00317 2.07585 A8 2.09706 -0.00022 0.00000 -0.01000 -0.01061 2.08645 A9 2.01675 -0.00072 0.00000 -0.01628 -0.01702 1.99973 A10 2.01871 -0.00073 0.00000 -0.01711 -0.01789 2.00082 A11 2.07674 -0.00043 0.00000 -0.00142 -0.00225 2.07448 A12 2.09863 -0.00016 0.00000 -0.01050 -0.01113 2.08750 A13 2.07420 0.00012 0.00000 -0.00476 -0.00505 2.06915 A14 2.10531 -0.00063 0.00000 -0.00257 -0.00330 2.10201 A15 2.07454 0.00007 0.00000 -0.00485 -0.00514 2.06940 A16 2.07801 -0.00037 0.00000 -0.00179 -0.00253 2.07548 A17 2.09649 -0.00023 0.00000 -0.00971 -0.01023 2.08626 A18 2.01517 -0.00066 0.00000 -0.01566 -0.01628 1.99888 D1 -2.93905 0.00143 0.00000 0.03554 0.03538 -2.90367 D2 0.46241 0.00336 0.00000 0.08956 0.08937 0.55178 D3 -0.26606 -0.00169 0.00000 -0.03420 -0.03399 -0.30004 D4 3.13540 0.00024 0.00000 0.01982 0.02001 -3.12778 D5 -0.46391 -0.00345 0.00000 -0.08943 -0.08922 -0.55313 D6 3.14102 -0.00002 0.00000 -0.01614 -0.01633 3.12468 D7 2.93755 -0.00152 0.00000 -0.03542 -0.03524 2.90232 D8 0.25929 0.00191 0.00000 0.03787 0.03765 0.29694 D9 2.94525 -0.00147 0.00000 -0.03849 -0.03832 2.90693 D10 -0.45624 -0.00340 0.00000 -0.09247 -0.09228 -0.54852 D11 0.26349 0.00191 0.00000 0.03641 0.03617 0.29966 D12 -3.13800 -0.00001 0.00000 -0.01757 -0.01779 3.12739 D13 0.46954 0.00338 0.00000 0.08666 0.08647 0.55601 D14 3.13983 0.00023 0.00000 0.01829 0.01845 -3.12491 D15 -2.93199 0.00146 0.00000 0.03268 0.03251 -2.89948 D16 -0.26171 -0.00169 0.00000 -0.03569 -0.03551 -0.29722 Item Value Threshold Converged? Maximum Force 0.003447 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.062072 0.001800 NO RMS Displacement 0.017931 0.001200 NO Predicted change in Energy=-2.308461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009544 0.063446 0.039236 2 1 0 -0.023683 -0.197976 1.079325 3 1 0 0.946213 -0.055533 -0.438710 4 6 0 -1.170096 -0.086786 -0.704704 5 1 0 -1.102805 -0.040237 -1.777007 6 6 0 -2.411900 0.078615 -0.111114 7 1 0 -2.532219 -0.182988 0.922075 8 1 0 -3.301844 -0.025941 -0.705474 9 6 0 -2.415189 2.088203 0.211168 10 1 0 -2.397884 2.343718 -0.830072 11 1 0 -3.372191 2.207832 0.686173 12 6 0 -1.256441 2.240890 0.957036 13 1 0 -1.325889 2.197468 2.029315 14 6 0 -0.013336 2.073893 0.365760 15 1 0 0.108907 2.335150 -0.667330 16 1 0 0.875665 2.180562 0.961447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072532 0.000000 3 H 1.075202 1.807047 0.000000 4 C 1.386686 2.123531 2.133189 0.000000 5 H 2.122430 3.057453 2.447396 1.075420 0.000000 6 C 2.407105 2.682765 3.376720 1.386284 2.122041 7 H 2.684032 2.513504 3.737308 2.123922 3.057556 8 H 3.376658 3.736500 4.256527 2.132616 2.446254 9 C 3.149021 3.420469 4.039427 2.668268 3.194597 10 H 3.414602 3.967724 4.134314 2.725900 2.873527 11 H 4.040336 4.141857 5.003678 3.471172 4.033755 12 C 2.671773 2.735455 3.474673 2.861278 3.564005 13 H 3.201129 2.887278 4.040991 3.566083 4.420993 14 C 2.036794 2.381317 2.470296 2.674421 3.201241 15 H 2.381996 3.079791 2.543367 2.739165 2.888268 16 H 2.473105 2.545617 2.639231 3.478803 4.042947 6 7 8 9 10 6 C 0.000000 7 H 1.072564 0.000000 8 H 1.075265 1.807181 0.000000 9 C 2.035268 2.382728 2.469006 0.000000 10 H 2.376508 3.077712 2.539282 1.072273 0.000000 11 H 2.468074 2.545039 2.632750 1.075079 1.807413 12 C 2.674222 2.739346 3.476512 1.386481 2.123021 13 H 3.201624 2.889253 4.040670 2.122304 3.057230 14 C 3.156209 3.427503 4.046126 2.406866 2.681211 15 H 3.428673 3.980299 4.148425 2.683991 2.512083 16 H 4.046808 4.147480 5.009876 3.376561 3.735275 11 12 13 14 15 11 H 0.000000 12 C 2.133274 0.000000 13 H 2.447752 1.075403 0.000000 14 C 3.376761 1.386653 2.122612 0.000000 15 H 3.737142 2.124059 3.057694 1.072602 0.000000 16 H 4.256853 2.132964 2.446930 1.075426 1.806856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938891 1.237498 0.261169 2 1 0 0.752111 1.283683 1.316303 3 1 0 1.226486 2.173317 -0.183343 4 6 0 1.400335 0.049690 -0.285713 5 1 0 1.795408 0.063677 -1.285838 6 6 0 1.028010 -1.167956 0.262464 7 1 0 0.846050 -1.228065 1.317770 8 1 0 1.381918 -2.080371 -0.183004 9 6 0 -0.937166 -1.236859 -0.262564 10 1 0 -0.744582 -1.279701 -1.316530 11 1 0 -1.224130 -2.174088 0.179079 12 6 0 -1.401608 -0.050859 0.285183 13 1 0 -1.799488 -0.067125 1.284142 14 6 0 -1.028797 1.168261 -0.260312 15 1 0 -0.846595 1.230310 -1.315503 16 1 0 -1.385159 2.079713 0.185560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6020463 4.0341818 2.4804171 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0180384120 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) = -231.618745434 A.U. after 11 cycles Convg = 0.6709D-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 -0.000544992 0.003410793 0.000119463 2 1 0.000971607 -0.002798016 0.000085878 3 1 0.000113319 -0.000144830 0.000097634 4 6 0.000457914 -0.006522711 0.000078006 5 1 0.000011967 0.000040808 -0.000107206 6 6 0.000574872 0.003591035 0.000282969 7 1 -0.000937330 -0.002677747 -0.000040696 8 1 -0.000122863 -0.000168783 0.000141223 9 6 0.000440429 -0.003581251 -0.000098424 10 1 -0.001099081 0.003176889 -0.000171619 11 1 -0.000177796 0.000287350 -0.000101319 12 6 -0.000000407 0.006223073 -0.000085487 13 1 0.000013117 -0.000044795 0.000105139 14 6 -0.000644597 -0.003435336 -0.000193381 15 1 0.000910543 0.002656214 0.000056573 16 1 0.000033297 -0.000012695 -0.000168754 ------------------------------------------------------------------- Cartesian Forces: Max 0.006522711 RMS 0.001872866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001598699 RMS 0.000581900 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 --- -0.04359 0.01018 0.01261 0.01447 0.01509 Eigenvalues --- 0.01687 0.02034 0.02205 0.02248 0.02303 Eigenvalues --- 0.02476 0.02880 0.03208 0.03283 0.03431 Eigenvalues --- 0.03528 0.07026 0.09112 0.09735 0.09829 Eigenvalues --- 0.11640 0.11911 0.12105 0.12199 0.14946 Eigenvalues --- 0.15142 0.16524 0.17571 0.27583 0.35918 Eigenvalues --- 0.36309 0.37061 0.37866 0.38220 0.38849 Eigenvalues --- 0.39023 0.39479 0.39567 0.40194 0.46087 Eigenvalues --- 0.48037 0.487021000.000001000.000001000.00000 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 0.00299 0.00369 0.13262 -0.15694 -0.35696 R6 R7 R8 R9 R10 1 -0.01456 -0.22210 0.01522 -0.02155 -0.19386 R11 R12 R13 R14 R15 1 0.00023 -0.13230 0.16434 -0.00963 0.00230 R16 R17 R18 R19 R20 1 -0.16756 0.01326 -0.00292 -0.00601 0.36844 R21 R22 R23 R24 R25 1 0.02896 0.18846 0.17310 0.02651 -0.00635 R26 R27 R28 R29 R30 1 0.21312 -0.00322 -0.00380 -0.13296 -0.00014 R31 R32 R33 A1 A2 1 0.13171 0.00317 0.00604 -0.01554 -0.06850 A3 A4 A5 A6 A7 1 -0.05481 -0.02318 0.00271 0.02217 0.07051 A8 A9 A10 A11 A12 1 0.05407 0.01603 0.01335 0.07132 0.05973 A13 A14 A15 A16 A17 1 0.02350 -0.00373 -0.02195 -0.06815 -0.05019 A18 D1 D2 D3 D4 1 -0.01690 0.11219 0.10220 -0.17425 -0.18425 D5 D6 D7 D8 D9 1 0.11645 -0.17495 0.11447 -0.17693 0.11929 D10 D11 D12 D13 D14 1 0.10762 -0.17999 -0.19165 0.11309 -0.16579 D15 D16 1 0.10946 -0.16943 RFO step: Lambda0=2.824475937D-07 Lambda=-1.09828827D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01577816 RMS(Int)= 0.00032859 Iteration 2 RMS(Cart)= 0.00029145 RMS(Int)= 0.00017706 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02679 0.00019 0.00000 0.00300 0.00303 2.02982 R2 2.03184 0.00015 0.00000 0.00127 0.00122 2.03305 R3 2.62046 -0.00011 0.00000 0.00464 0.00471 2.62516 R4 5.04892 0.00015 0.00000 0.00757 0.00744 5.05636 R5 3.84898 -0.00067 0.00000 -0.03131 -0.03113 3.81785 R6 4.50132 0.00046 0.00000 0.01856 0.01846 4.51979 R7 4.67349 -0.00034 0.00000 -0.03011 -0.03005 4.64344 R8 5.16926 0.00135 0.00000 0.07319 0.07325 5.24251 R9 4.50004 0.00042 0.00000 0.01969 0.01961 4.51965 R10 4.66818 -0.00014 0.00000 -0.02465 -0.02457 4.64362 R11 2.03225 0.00011 0.00000 0.00068 0.00068 2.03293 R12 2.61970 0.00011 0.00000 0.00546 0.00554 2.62524 R13 5.04230 0.00024 0.00000 0.01344 0.01329 5.05558 R14 5.15120 0.00160 0.00000 0.08963 0.08970 5.24090 R15 5.40703 0.00073 0.00000 0.03102 0.03092 5.43795 R16 5.05392 -0.00004 0.00000 0.00240 0.00225 5.05618 R17 5.17627 0.00119 0.00000 0.06626 0.06635 5.24262 R18 2.02685 0.00018 0.00000 0.00296 0.00298 2.02983 R19 2.03196 0.00018 0.00000 0.00111 0.00106 2.03301 R20 3.84610 -0.00073 0.00000 -0.02906 -0.02889 3.81721 R21 4.49095 0.00055 0.00000 0.02792 0.02782 4.51877 R22 4.66398 -0.00010 0.00000 -0.02077 -0.02068 4.64330 R23 5.05355 -0.00004 0.00000 0.00268 0.00253 5.05608 R24 4.50270 0.00044 0.00000 0.01733 0.01725 4.51996 R25 5.17661 0.00119 0.00000 0.06626 0.06633 5.24294 R26 4.66575 -0.00024 0.00000 -0.02296 -0.02287 4.64287 R27 2.02630 0.00022 0.00000 0.00338 0.00342 2.02972 R28 2.03160 0.00020 0.00000 0.00149 0.00143 2.03304 R29 2.62007 0.00008 0.00000 0.00515 0.00523 2.62530 R30 2.03222 0.00011 0.00000 0.00071 0.00071 2.03292 R31 2.62039 -0.00008 0.00000 0.00472 0.00479 2.62519 R32 2.02692 0.00015 0.00000 0.00290 0.00293 2.02985 R33 2.03226 0.00013 0.00000 0.00083 0.00079 2.03305 A1 1.99964 -0.00028 0.00000 -0.01296 -0.01328 1.98636 A2 2.07467 -0.00017 0.00000 0.00022 -0.00011 2.07456 A3 2.08689 -0.00010 0.00000 -0.00870 -0.00892 2.07797 A4 2.06903 -0.00007 0.00000 -0.00545 -0.00560 2.06343 A5 2.10256 -0.00008 0.00000 -0.00005 -0.00050 2.10206 A6 2.06898 -0.00008 0.00000 -0.00545 -0.00560 2.06338 A7 2.07585 -0.00021 0.00000 -0.00086 -0.00122 2.07463 A8 2.08645 -0.00009 0.00000 -0.00847 -0.00872 2.07773 A9 1.99973 -0.00030 0.00000 -0.01306 -0.01341 1.98632 A10 2.00082 -0.00032 0.00000 -0.01408 -0.01445 1.98638 A11 2.07448 -0.00018 0.00000 0.00031 -0.00008 2.07440 A12 2.08750 -0.00010 0.00000 -0.00925 -0.00951 2.07799 A13 2.06915 -0.00006 0.00000 -0.00556 -0.00570 2.06344 A14 2.10201 -0.00008 0.00000 0.00039 -0.00005 2.10196 A15 2.06940 -0.00009 0.00000 -0.00577 -0.00592 2.06347 A16 2.07548 -0.00021 0.00000 -0.00046 -0.00078 2.07470 A17 2.08626 -0.00009 0.00000 -0.00826 -0.00847 2.07779 A18 1.99888 -0.00026 0.00000 -0.01222 -0.01251 1.98637 D1 -2.90367 0.00062 0.00000 0.02959 0.02950 -2.87418 D2 0.55178 0.00146 0.00000 0.06980 0.06975 0.62153 D3 -0.30004 -0.00059 0.00000 -0.01780 -0.01769 -0.31774 D4 -3.12778 0.00025 0.00000 0.02241 0.02256 -3.10522 D5 -0.55313 -0.00147 0.00000 -0.06887 -0.06881 -0.62193 D6 3.12468 -0.00014 0.00000 -0.01933 -0.01949 3.10519 D7 2.90232 -0.00063 0.00000 -0.02866 -0.02856 2.87376 D8 0.29694 0.00070 0.00000 0.02088 0.02076 0.31770 D9 2.90693 -0.00064 0.00000 -0.03272 -0.03263 2.87430 D10 -0.54852 -0.00148 0.00000 -0.07293 -0.07288 -0.62140 D11 0.29966 0.00068 0.00000 0.01854 0.01842 0.31808 D12 3.12739 -0.00016 0.00000 -0.02167 -0.02183 3.10556 D13 0.55601 0.00144 0.00000 0.06604 0.06598 0.62199 D14 -3.12491 0.00022 0.00000 0.01998 0.02010 -3.10480 D15 -2.89948 0.00060 0.00000 0.02586 0.02577 -2.87372 D16 -0.29722 -0.00061 0.00000 -0.02020 -0.02010 -0.31732 Item Value Threshold Converged? Maximum Force 0.001599 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.046115 0.001800 NO RMS Displacement 0.015846 0.001200 NO Predicted change in Energy=-5.802857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006368 0.070152 0.043723 2 1 0 -0.003761 -0.216129 1.079001 3 1 0 0.945811 -0.049852 -0.442485 4 6 0 -1.168777 -0.102976 -0.696983 5 1 0 -1.100418 -0.055658 -1.769544 6 6 0 -2.412935 0.087297 -0.108942 7 1 0 -2.550597 -0.198314 0.917340 8 1 0 -3.297480 -0.019650 -0.711887 9 6 0 -2.418885 2.082213 0.208231 10 1 0 -2.421098 2.368121 -0.827097 11 1 0 -3.371183 2.202568 0.694098 12 6 0 -1.256593 2.255679 0.949175 13 1 0 -1.325168 2.208667 2.021735 14 6 0 -0.012378 2.065339 0.361344 15 1 0 0.125465 2.350699 -0.664994 16 1 0 0.872127 2.172161 0.964408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074134 0.000000 3 H 1.075846 1.801182 0.000000 4 C 1.389177 2.127013 2.130510 0.000000 5 H 2.121488 3.056569 2.438887 1.075779 0.000000 6 C 2.411465 2.703219 3.378051 1.389217 2.121493 7 H 2.703402 2.552023 3.754469 2.127100 3.056586 8 H 3.377932 3.754259 4.251941 2.130385 2.438650 9 C 3.145741 3.445786 4.036126 2.675300 3.196942 10 H 3.445273 4.019338 4.163003 2.773366 2.916695 11 H 4.036355 4.163865 5.000165 3.478682 4.040482 12 C 2.675712 2.774217 3.478904 2.877638 3.571849 13 H 3.197656 2.917961 4.041117 3.572054 4.421705 14 C 2.020320 2.391695 2.457295 2.675613 3.197366 15 H 2.391767 3.105933 2.546590 2.774275 2.917769 16 H 2.457204 2.546417 2.630992 3.478757 4.040866 6 7 8 9 10 6 C 0.000000 7 H 1.074142 0.000000 8 H 1.075825 1.801149 0.000000 9 C 2.019981 2.391859 2.456903 0.000000 10 H 2.391228 3.105869 2.546129 1.074082 0.000000 11 H 2.457130 2.547044 2.630680 1.075836 1.801140 12 C 2.675560 2.774445 3.478717 1.389249 2.126936 13 H 3.197379 2.918034 4.040804 2.121558 3.056523 14 C 3.145870 3.446131 4.036199 2.411433 2.702962 15 H 3.446107 4.020268 4.163809 2.703391 2.551776 16 H 4.036133 4.163701 4.999962 3.377966 3.754093 11 12 13 14 15 11 H 0.000000 12 C 2.130582 0.000000 13 H 2.439024 1.075777 0.000000 14 C 3.378037 1.389189 2.121522 0.000000 15 H 3.754414 2.127123 3.056635 1.074151 0.000000 16 H 4.252020 2.130412 2.438724 1.075846 1.801202 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975916 1.206525 0.257053 2 1 0 0.820852 1.276661 1.317619 3 1 0 1.299015 2.127054 -0.196465 4 6 0 1.411497 0.001105 -0.278714 5 1 0 1.801548 0.001311 -1.281290 6 6 0 0.977734 -1.204939 0.257223 7 1 0 0.823116 -1.275361 1.317843 8 1 0 1.302334 -2.124886 -0.196354 9 6 0 -0.975652 -1.206490 -0.257174 10 1 0 -0.820220 -1.276233 -1.317659 11 1 0 -1.298937 -2.127162 0.195899 12 6 0 -1.411641 -0.001174 0.278682 13 1 0 -1.801975 -0.001597 1.281147 14 6 0 -0.977900 1.204942 -0.257041 15 1 0 -0.823025 1.275542 -1.317621 16 1 0 -1.302434 2.124857 0.196698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923362 4.0363582 2.4738519 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 231.8130622356 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) = -231.619319837 A.U. after 11 cycles Convg = 0.5938D-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 -0.000015888 0.000047529 -0.000073182 2 1 0.000003215 -0.000116638 0.000040869 3 1 0.000065967 0.000051246 -0.000104970 4 6 0.000042300 -0.000295820 0.000173671 5 1 0.000003361 -0.000086206 -0.000031482 6 6 -0.000016072 0.000116163 -0.000054251 7 1 -0.000000477 -0.000105167 0.000040737 8 1 -0.000075980 0.000038708 -0.000113457 9 6 0.000004327 -0.000125205 0.000073511 10 1 -0.000017371 0.000156303 -0.000073511 11 1 -0.000071482 -0.000048769 0.000110311 12 6 0.000024147 0.000263067 -0.000185904 13 1 0.000000582 0.000085235 0.000029617 14 6 -0.000007692 -0.000045279 0.000092529 15 1 -0.000001154 0.000105368 -0.000026970 16 1 0.000062218 -0.000040534 0.000102480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295820 RMS 0.000095797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102809 RMS 0.000058747 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 --- -0.04334 0.01022 0.01260 0.01446 0.01506 Eigenvalues --- 0.01671 0.02028 0.02197 0.02238 0.02290 Eigenvalues --- 0.02502 0.02872 0.03204 0.03267 0.03426 Eigenvalues --- 0.03524 0.06936 0.09056 0.09519 0.09629 Eigenvalues --- 0.11596 0.11850 0.12047 0.12167 0.14862 Eigenvalues --- 0.15047 0.16512 0.17567 0.27534 0.35892 Eigenvalues --- 0.36236 0.37044 0.37715 0.38209 0.38837 Eigenvalues --- 0.39023 0.39363 0.39492 0.40150 0.46060 Eigenvalues --- 0.47934 0.486541000.000001000.000001000.00000 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 0.00306 0.00309 0.13290 -0.15832 -0.35674 R6 R7 R8 R9 R10 1 -0.01532 -0.22110 0.01391 -0.02225 -0.19289 R11 R12 R13 R14 R15 1 0.00024 -0.13275 0.16559 -0.01011 0.00213 R16 R17 R18 R19 R20 1 -0.16928 0.01209 -0.00297 -0.00542 0.36886 R21 R22 R23 R24 R25 1 0.02948 0.18813 0.17464 0.02665 -0.00643 R26 R27 R28 R29 R30 1 0.21282 -0.00341 -0.00321 -0.13320 -0.00014 R31 R32 R33 A1 A2 1 0.13216 0.00326 0.00545 -0.01996 -0.07253 A3 A4 A5 A6 A7 1 -0.05832 -0.02288 0.00265 0.02225 0.07473 A8 A9 A10 A11 A12 1 0.05807 0.02104 0.01863 0.07605 0.06386 A13 A14 A15 A16 A17 1 0.02317 -0.00346 -0.02205 -0.07199 -0.05354 A18 D1 D2 D3 D4 1 -0.02109 0.11154 0.10080 -0.17206 -0.18279 D5 D6 D7 D8 D9 1 0.11601 -0.17325 0.11423 -0.17503 0.11913 D10 D11 D12 D13 D14 1 0.10745 -0.17810 -0.18977 0.11173 -0.16449 D15 D16 1 0.10903 -0.16720 RFO step: Lambda0=2.738864637D-08 Lambda=-5.08883694D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178399 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02982 0.00007 0.00000 0.00025 0.00025 2.03007 R2 2.03305 0.00008 0.00000 0.00020 0.00020 2.03325 R3 2.62516 -0.00003 0.00000 0.00032 0.00033 2.62549 R4 5.05636 0.00003 0.00000 0.00209 0.00209 5.05845 R5 3.81785 -0.00001 0.00000 0.00015 0.00015 3.81800 R6 4.51979 -0.00003 0.00000 0.00065 0.00065 4.52044 R7 4.64344 0.00004 0.00000 0.00009 0.00009 4.64354 R8 5.24251 0.00008 0.00000 0.00472 0.00472 5.24723 R9 4.51965 -0.00003 0.00000 0.00080 0.00080 4.52045 R10 4.64362 0.00004 0.00000 -0.00011 -0.00011 4.64350 R11 2.03293 0.00003 0.00000 0.00015 0.00015 2.03308 R12 2.62524 0.00002 0.00000 0.00029 0.00029 2.62553 R13 5.05558 0.00003 0.00000 0.00287 0.00287 5.05845 R14 5.24090 0.00010 0.00000 0.00643 0.00643 5.24733 R15 5.43795 -0.00001 0.00000 0.00296 0.00296 5.44091 R16 5.05618 0.00004 0.00000 0.00233 0.00233 5.05850 R17 5.24262 0.00007 0.00000 0.00462 0.00462 5.24724 R18 2.02983 0.00007 0.00000 0.00024 0.00024 2.03008 R19 2.03301 0.00010 0.00000 0.00024 0.00024 2.03325 R20 3.81721 -0.00004 0.00000 0.00066 0.00066 3.81787 R21 4.51877 -0.00003 0.00000 0.00148 0.00148 4.52025 R22 4.64330 0.00003 0.00000 0.00005 0.00006 4.64336 R23 5.05608 0.00004 0.00000 0.00249 0.00248 5.05856 R24 4.51996 -0.00004 0.00000 0.00034 0.00034 4.52029 R25 5.24294 0.00008 0.00000 0.00452 0.00452 5.24746 R26 4.64287 0.00004 0.00000 0.00052 0.00052 4.64340 R27 2.02972 0.00010 0.00000 0.00035 0.00035 2.03007 R28 2.03304 0.00009 0.00000 0.00023 0.00023 2.03326 R29 2.62530 -0.00001 0.00000 0.00023 0.00023 2.62553 R30 2.03292 0.00003 0.00000 0.00015 0.00015 2.03308 R31 2.62519 -0.00003 0.00000 0.00031 0.00031 2.62549 R32 2.02985 0.00005 0.00000 0.00022 0.00022 2.03007 R33 2.03305 0.00008 0.00000 0.00019 0.00019 2.03325 A1 1.98636 0.00006 0.00000 0.00002 0.00002 1.98638 A2 2.07456 -0.00004 0.00000 0.00013 0.00013 2.07469 A3 2.07797 -0.00002 0.00000 -0.00078 -0.00078 2.07719 A4 2.06343 -0.00005 0.00000 -0.00059 -0.00059 2.06284 A5 2.10206 0.00009 0.00000 0.00101 0.00101 2.10307 A6 2.06338 -0.00005 0.00000 -0.00054 -0.00054 2.06284 A7 2.07463 -0.00006 0.00000 0.00006 0.00006 2.07470 A8 2.07773 -0.00001 0.00000 -0.00055 -0.00055 2.07719 A9 1.98632 0.00006 0.00000 0.00006 0.00006 1.98638 A10 1.98638 0.00007 0.00000 -0.00002 -0.00002 1.98636 A11 2.07440 -0.00004 0.00000 0.00032 0.00032 2.07472 A12 2.07799 -0.00004 0.00000 -0.00081 -0.00081 2.07718 A13 2.06344 -0.00005 0.00000 -0.00060 -0.00060 2.06284 A14 2.10196 0.00010 0.00000 0.00111 0.00111 2.10306 A15 2.06347 -0.00006 0.00000 -0.00063 -0.00063 2.06285 A16 2.07470 -0.00006 0.00000 -0.00004 -0.00004 2.07466 A17 2.07779 0.00000 0.00000 -0.00059 -0.00059 2.07720 A18 1.98637 0.00006 0.00000 0.00004 0.00004 1.98641 D1 -2.87418 0.00004 0.00000 0.00293 0.00293 -2.87124 D2 0.62153 0.00008 0.00000 0.00342 0.00342 0.62495 D3 -0.31774 0.00006 0.00000 0.00179 0.00179 -0.31594 D4 -3.10522 0.00010 0.00000 0.00228 0.00228 -3.10293 D5 -0.62193 -0.00008 0.00000 -0.00308 -0.00308 -0.62502 D6 3.10519 -0.00008 0.00000 -0.00232 -0.00232 3.10287 D7 2.87376 -0.00003 0.00000 -0.00258 -0.00258 2.87118 D8 0.31770 -0.00004 0.00000 -0.00182 -0.00182 0.31588 D9 2.87430 -0.00004 0.00000 -0.00313 -0.00313 2.87117 D10 -0.62140 -0.00008 0.00000 -0.00363 -0.00363 -0.62503 D11 0.31808 -0.00005 0.00000 -0.00219 -0.00219 0.31589 D12 3.10556 -0.00009 0.00000 -0.00269 -0.00270 3.10287 D13 0.62199 0.00007 0.00000 0.00297 0.00297 0.62496 D14 -3.10480 0.00009 0.00000 0.00190 0.00190 -3.10290 D15 -2.87372 0.00003 0.00000 0.00247 0.00247 -2.87124 D16 -0.31732 0.00005 0.00000 0.00140 0.00140 -0.31592 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.006241 0.001800 NO RMS Displacement 0.001785 0.001200 NO Predicted change in Energy=-2.531032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005870 0.070129 0.043552 2 1 0 -0.001898 -0.216753 1.078799 3 1 0 0.945823 -0.049337 -0.443967 4 6 0 -1.168718 -0.104386 -0.696463 5 1 0 -1.100152 -0.058961 -1.769172 6 6 0 -2.413387 0.087266 -0.109596 7 1 0 -2.552598 -0.198654 0.916526 8 1 0 -3.297227 -0.019075 -0.713906 9 6 0 -2.419412 2.082362 0.208664 10 1 0 -2.423516 2.369275 -0.826574 11 1 0 -3.371077 2.201749 0.696272 12 6 0 -1.256504 2.256940 0.948608 13 1 0 -1.324995 2.211532 2.021323 14 6 0 -0.011887 2.065317 0.361663 15 1 0 0.127183 2.351176 -0.664491 16 1 0 0.871998 2.171735 0.965885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074269 0.000000 3 H 1.075949 1.801394 0.000000 4 C 1.389350 2.127358 2.130274 0.000000 5 H 2.121340 3.056468 2.437678 1.075857 0.000000 6 C 2.412444 2.705548 3.378573 1.389368 2.121358 7 H 2.705578 2.555921 3.756619 2.127379 3.056483 8 H 3.378569 3.756603 4.251736 2.130289 2.437687 9 C 3.146669 3.447816 4.036691 2.676818 3.199616 10 H 3.447927 4.022714 4.165156 2.776769 2.921663 11 H 4.036640 4.164954 5.000316 3.479706 4.043059 12 C 2.676818 2.776715 3.479716 2.879206 3.574097 13 H 3.199574 2.921559 4.042994 3.574110 4.424200 14 C 2.020397 2.392118 2.457236 2.676845 3.199583 15 H 2.392113 3.106442 2.545833 2.776719 2.921546 16 H 2.457255 2.545844 2.631786 3.479749 4.043008 6 7 8 9 10 6 C 0.000000 7 H 1.074270 0.000000 8 H 1.075952 1.801396 0.000000 9 C 2.020329 2.392036 2.457180 0.000000 10 H 2.392013 3.106335 2.545640 1.074269 0.000000 11 H 2.457159 2.545653 2.631752 1.075956 1.801388 12 C 2.676875 2.776838 3.479763 1.389370 2.127395 13 H 3.199675 2.921743 4.043116 2.121360 3.056493 14 C 3.146740 3.447992 4.036707 2.412442 2.705597 15 H 3.447854 4.022745 4.164988 2.705515 2.555908 16 H 4.036760 4.165218 5.000379 3.378573 3.756641 11 12 13 14 15 11 H 0.000000 12 C 2.130290 0.000000 13 H 2.437685 1.075858 0.000000 14 C 3.378570 1.389351 2.121344 0.000000 15 H 3.756572 2.127337 3.056455 1.074266 0.000000 16 H 4.251738 2.130277 2.437686 1.075947 1.801409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976602 -1.206523 0.256825 2 1 0 -0.822160 -1.278155 1.317519 3 1 0 -1.300185 -2.126296 -0.198122 4 6 0 -1.412566 -0.000476 -0.277664 5 1 0 -1.804414 -0.000648 -1.279624 6 6 0 -0.977404 1.205921 0.256737 7 1 0 -0.823069 1.277766 1.317432 8 1 0 -1.301557 2.125439 -0.198328 9 6 0 0.976585 1.206533 -0.256737 10 1 0 0.822178 1.278297 -1.317426 11 1 0 1.300132 2.126272 0.198322 12 6 0 1.412578 0.000432 0.277659 13 1 0 1.804442 0.000528 1.279614 14 6 0 0.977412 -1.205909 -0.256822 15 1 0 0.823011 -1.277612 -1.317514 16 1 0 1.301599 -2.125466 0.198129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904124 4.0336648 2.4715564 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 231.7545126476 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) = -231.619322407 A.U. after 13 cycles Convg = 0.3735D-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 -0.000089239 -0.000026483 0.000030108 2 1 -0.000006707 -0.000005311 -0.000022111 3 1 0.000020644 0.000012360 -0.000031612 4 6 -0.000004619 0.000034189 0.000067180 5 1 -0.000001064 -0.000008894 0.000006661 6 6 0.000087902 -0.000009494 0.000048201 7 1 0.000010952 -0.000010496 -0.000022278 8 1 -0.000014536 0.000009461 -0.000032633 9 6 0.000082831 0.000011249 -0.000032987 10 1 0.000010805 0.000012024 0.000023842 11 1 -0.000016311 -0.000008253 0.000030105 12 6 0.000001326 -0.000037612 -0.000068050 13 1 -0.000000216 0.000008780 -0.000007063 14 6 -0.000094976 0.000025277 -0.000042244 15 1 -0.000004731 0.000005636 0.000019804 16 1 0.000017938 -0.000012432 0.000033078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094976 RMS 0.000035223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068592 RMS 0.000022715 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 --- -0.04329 0.01045 0.01261 0.01446 0.01491 Eigenvalues --- 0.01540 0.02028 0.02197 0.02237 0.02290 Eigenvalues --- 0.02499 0.02872 0.03203 0.03318 0.03432 Eigenvalues --- 0.03560 0.06939 0.09054 0.09512 0.09624 Eigenvalues --- 0.11594 0.11847 0.12045 0.12123 0.14862 Eigenvalues --- 0.15046 0.16511 0.17580 0.27533 0.35888 Eigenvalues --- 0.36234 0.37009 0.37714 0.38209 0.38838 Eigenvalues --- 0.39023 0.39359 0.39492 0.40158 0.46059 Eigenvalues --- 0.47929 0.486571000.000001000.000001000.00000 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 0.00286 0.00321 0.13246 -0.15981 -0.35706 R6 R7 R8 R9 R10 1 -0.01565 -0.22141 0.01134 -0.02267 -0.19304 R11 R12 R13 R14 R15 1 0.00017 -0.13329 0.16387 -0.01365 0.00004 R16 R17 R18 R19 R20 1 -0.17093 0.00956 -0.00317 -0.00524 0.36869 R21 R22 R23 R24 R25 1 0.02892 0.18806 0.17306 0.02667 -0.00894 R26 R27 R28 R29 R30 1 0.21247 -0.00365 -0.00306 -0.13373 -0.00021 R31 R32 R33 A1 A2 1 0.13173 0.00308 0.00558 -0.01970 -0.07284 A3 A4 A5 A6 A7 1 -0.05826 -0.02263 0.00224 0.02247 0.07459 A8 A9 A10 A11 A12 1 0.05826 0.02155 0.01925 0.07583 0.06415 A13 A14 A15 A16 A17 1 0.02341 -0.00387 -0.02181 -0.07217 -0.05352 A18 D1 D2 D3 D4 1 -0.02091 0.11009 0.09911 -0.17265 -0.18363 D5 D6 D7 D8 D9 1 0.11762 -0.17231 0.11559 -0.17434 0.12082 D10 D11 D12 D13 D14 1 0.10939 -0.17720 -0.18862 0.11031 -0.16513 D15 D16 1 0.10786 -0.16759 RFO step: Lambda0=1.557712057D-09 Lambda=-1.46100930D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017235 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03007 -0.00003 0.00000 -0.00005 -0.00005 2.03002 R2 2.03325 0.00003 0.00000 0.00008 0.00008 2.03333 R3 2.62549 -0.00007 0.00000 -0.00011 -0.00011 2.62538 R4 5.05845 -0.00002 0.00000 -0.00022 -0.00022 5.05823 R5 3.81800 0.00002 0.00000 -0.00015 -0.00015 3.81785 R6 4.52044 0.00001 0.00000 0.00028 0.00028 4.52072 R7 4.64354 0.00001 0.00000 -0.00056 -0.00056 4.64298 R8 5.24723 -0.00001 0.00000 0.00028 0.00028 5.24751 R9 4.52045 0.00001 0.00000 0.00027 0.00027 4.52072 R10 4.64350 0.00001 0.00000 -0.00052 -0.00052 4.64298 R11 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R12 2.62553 -0.00007 0.00000 -0.00017 -0.00017 2.62536 R13 5.05845 -0.00002 0.00000 -0.00017 -0.00017 5.05828 R14 5.24733 -0.00001 0.00000 0.00029 0.00029 5.24762 R15 5.44091 -0.00001 0.00000 -0.00033 -0.00033 5.44058 R16 5.05850 -0.00002 0.00000 -0.00029 -0.00029 5.05822 R17 5.24724 -0.00001 0.00000 0.00027 0.00027 5.24751 R18 2.03008 -0.00003 0.00000 -0.00005 -0.00005 2.03002 R19 2.03325 0.00003 0.00000 0.00008 0.00008 2.03333 R20 3.81787 0.00001 0.00000 0.00003 0.00003 3.81790 R21 4.52025 0.00002 0.00000 0.00050 0.00050 4.52075 R22 4.64336 0.00001 0.00000 -0.00031 -0.00031 4.64305 R23 5.05856 -0.00003 0.00000 -0.00029 -0.00029 5.05827 R24 4.52029 0.00002 0.00000 0.00044 0.00044 4.52073 R25 5.24746 -0.00001 0.00000 0.00011 0.00011 5.24758 R26 4.64340 0.00000 0.00000 -0.00033 -0.00033 4.64307 R27 2.03007 -0.00003 0.00000 -0.00005 -0.00005 2.03002 R28 2.03326 0.00002 0.00000 0.00007 0.00007 2.03333 R29 2.62553 -0.00007 0.00000 -0.00017 -0.00017 2.62536 R30 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R31 2.62549 -0.00007 0.00000 -0.00011 -0.00011 2.62538 R32 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R33 2.03325 0.00003 0.00000 0.00009 0.00009 2.03333 A1 1.98638 0.00002 0.00000 0.00010 0.00010 1.98648 A2 2.07469 0.00000 0.00000 0.00002 0.00002 2.07471 A3 2.07719 -0.00001 0.00000 -0.00009 -0.00009 2.07710 A4 2.06284 0.00000 0.00000 0.00001 0.00001 2.06286 A5 2.10307 -0.00001 0.00000 -0.00002 -0.00002 2.10305 A6 2.06284 0.00000 0.00000 0.00002 0.00002 2.06286 A7 2.07470 0.00000 0.00000 0.00000 0.00000 2.07469 A8 2.07719 -0.00002 0.00000 -0.00009 -0.00009 2.07710 A9 1.98638 0.00002 0.00000 0.00011 0.00011 1.98649 A10 1.98636 0.00002 0.00000 0.00014 0.00014 1.98650 A11 2.07472 0.00000 0.00000 -0.00002 -0.00002 2.07469 A12 2.07718 -0.00002 0.00000 -0.00008 -0.00008 2.07710 A13 2.06284 0.00000 0.00000 0.00002 0.00002 2.06286 A14 2.10306 -0.00001 0.00000 -0.00001 -0.00001 2.10305 A15 2.06285 0.00000 0.00000 0.00001 0.00001 2.06285 A16 2.07466 0.00001 0.00000 0.00006 0.00006 2.07472 A17 2.07720 -0.00001 0.00000 -0.00010 -0.00010 2.07710 A18 1.98641 0.00001 0.00000 0.00006 0.00006 1.98648 D1 -2.87124 0.00000 0.00000 0.00024 0.00024 -2.87100 D2 0.62495 0.00002 0.00000 0.00021 0.00021 0.62516 D3 -0.31594 0.00001 0.00000 0.00034 0.00034 -0.31560 D4 -3.10293 0.00003 0.00000 0.00031 0.00031 -3.10262 D5 -0.62502 -0.00002 0.00000 -0.00016 -0.00016 -0.62518 D6 3.10287 -0.00002 0.00000 -0.00025 -0.00025 3.10262 D7 2.87118 0.00000 0.00000 -0.00019 -0.00019 2.87098 D8 0.31588 -0.00001 0.00000 -0.00028 -0.00028 0.31560 D9 2.87117 0.00000 0.00000 -0.00020 -0.00020 2.87098 D10 -0.62503 -0.00002 0.00000 -0.00016 -0.00016 -0.62519 D11 0.31589 0.00000 0.00000 -0.00031 -0.00031 0.31558 D12 3.10287 -0.00002 0.00000 -0.00027 -0.00027 3.10260 D13 0.62496 0.00002 0.00000 0.00020 0.00020 0.62516 D14 -3.10290 0.00003 0.00000 0.00028 0.00028 -3.10263 D15 -2.87124 0.00000 0.00000 0.00024 0.00024 -2.87101 D16 -0.31592 0.00001 0.00000 0.00031 0.00031 -0.31561 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000566 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-7.227115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0204 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3921 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4573 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7767 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3921 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4572 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3894 -DE/DX = -0.0001 ! ! R13 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7768 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8792 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7767 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.0203 -DE/DX = 0.0 ! ! R21 R(6,10) 2.392 -DE/DX = 0.0 ! ! R22 R(6,11) 2.4572 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6769 -DE/DX = 0.0 ! ! R24 R(7,9) 2.392 -DE/DX = 0.0 ! ! R25 R(7,12) 2.7768 -DE/DX = 0.0 ! ! R26 R(8,9) 2.4572 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3894 -DE/DX = -0.0001 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3894 -DE/DX = -0.0001 ! ! R32 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8113 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8709 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0143 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1921 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.497 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1923 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8713 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.014 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8112 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8101 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8726 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0136 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1922 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.4966 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1924 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.869 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0147 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8131 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.5101 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8071 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.1023 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7851 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -35.811 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 177.7811 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 164.5063 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 18.0984 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 164.5062 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -35.8115 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 18.0989 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 177.7812 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 35.8076 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -177.7833 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -164.5102 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -18.101 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005870 0.070129 0.043552 2 1 0 -0.001898 -0.216753 1.078799 3 1 0 0.945823 -0.049337 -0.443967 4 6 0 -1.168718 -0.104386 -0.696463 5 1 0 -1.100152 -0.058961 -1.769172 6 6 0 -2.413387 0.087266 -0.109596 7 1 0 -2.552598 -0.198654 0.916526 8 1 0 -3.297227 -0.019075 -0.713906 9 6 0 -2.419412 2.082362 0.208664 10 1 0 -2.423516 2.369275 -0.826574 11 1 0 -3.371077 2.201749 0.696272 12 6 0 -1.256504 2.256940 0.948608 13 1 0 -1.324995 2.211532 2.021323 14 6 0 -0.011887 2.065317 0.361663 15 1 0 0.127183 2.351176 -0.664491 16 1 0 0.871998 2.171735 0.965885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074269 0.000000 3 H 1.075949 1.801394 0.000000 4 C 1.389350 2.127358 2.130274 0.000000 5 H 2.121340 3.056468 2.437678 1.075857 0.000000 6 C 2.412444 2.705548 3.378573 1.389368 2.121358 7 H 2.705578 2.555921 3.756619 2.127379 3.056483 8 H 3.378569 3.756603 4.251736 2.130289 2.437687 9 C 3.146669 3.447816 4.036691 2.676818 3.199616 10 H 3.447927 4.022714 4.165156 2.776769 2.921663 11 H 4.036640 4.164954 5.000316 3.479706 4.043059 12 C 2.676818 2.776715 3.479716 2.879206 3.574097 13 H 3.199574 2.921559 4.042994 3.574110 4.424200 14 C 2.020397 2.392118 2.457236 2.676845 3.199583 15 H 2.392113 3.106442 2.545833 2.776719 2.921546 16 H 2.457255 2.545844 2.631786 3.479749 4.043008 6 7 8 9 10 6 C 0.000000 7 H 1.074270 0.000000 8 H 1.075952 1.801396 0.000000 9 C 2.020329 2.392036 2.457180 0.000000 10 H 2.392013 3.106335 2.545640 1.074269 0.000000 11 H 2.457159 2.545653 2.631752 1.075956 1.801388 12 C 2.676875 2.776838 3.479763 1.389370 2.127395 13 H 3.199675 2.921743 4.043116 2.121360 3.056493 14 C 3.146740 3.447992 4.036707 2.412442 2.705597 15 H 3.447854 4.022745 4.164988 2.705515 2.555908 16 H 4.036760 4.165218 5.000379 3.378573 3.756641 11 12 13 14 15 11 H 0.000000 12 C 2.130290 0.000000 13 H 2.437685 1.075858 0.000000 14 C 3.378570 1.389351 2.121344 0.000000 15 H 3.756572 2.127337 3.056455 1.074266 0.000000 16 H 4.251738 2.130277 2.437686 1.075947 1.801409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976602 -1.206523 0.256825 2 1 0 -0.822160 -1.278155 1.317519 3 1 0 -1.300185 -2.126296 -0.198122 4 6 0 -1.412566 -0.000476 -0.277664 5 1 0 -1.804414 -0.000648 -1.279624 6 6 0 -0.977404 1.205921 0.256737 7 1 0 -0.823069 1.277766 1.317432 8 1 0 -1.301557 2.125439 -0.198328 9 6 0 0.976585 1.206533 -0.256737 10 1 0 0.822178 1.278297 -1.317426 11 1 0 1.300132 2.126272 0.198322 12 6 0 1.412578 0.000432 0.277659 13 1 0 1.804442 0.000528 1.279614 14 6 0 0.977412 -1.205909 -0.256822 15 1 0 0.823011 -1.277612 -1.317514 16 1 0 1.301599 -2.125466 0.198129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904124 4.0336648 2.4715564 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10051 -1.03221 -0.95522 -0.87201 Alpha occ. eigenvalues -- -0.76462 -0.74766 -0.65470 -0.63082 -0.60681 Alpha occ. eigenvalues -- -0.57219 -0.52887 -0.50793 -0.50749 -0.50299 Alpha occ. eigenvalues -- -0.47903 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14409 0.20679 0.28006 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33094 0.34110 0.37758 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41864 0.53024 0.53980 Alpha virt. eigenvalues -- 0.57306 0.57351 0.87998 0.88838 0.89372 Alpha virt. eigenvalues -- 0.93607 0.97948 0.98265 1.06953 1.07129 Alpha virt. eigenvalues -- 1.07487 1.09161 1.12132 1.14700 1.20021 Alpha virt. eigenvalues -- 1.26119 1.28941 1.29574 1.31543 1.33180 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41957 1.43381 Alpha virt. eigenvalues -- 1.45975 1.48861 1.61263 1.62729 1.67667 Alpha virt. eigenvalues -- 1.77709 1.95842 2.00053 2.28235 2.30812 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373127 0.397073 0.387637 0.438481 -0.042374 -0.112829 2 H 0.397073 0.474420 -0.024087 -0.049723 0.002274 0.000553 3 H 0.387637 -0.024087 0.471739 -0.044463 -0.002376 0.003384 4 C 0.438481 -0.049723 -0.044463 5.303675 0.407674 0.438450 5 H -0.042374 0.002274 -0.002376 0.407674 0.468739 -0.042372 6 C -0.112829 0.000553 0.003384 0.438450 -0.042372 5.373137 7 H 0.000553 0.001855 -0.000042 -0.049719 0.002274 0.397070 8 H 0.003384 -0.000042 -0.000062 -0.044462 -0.002376 0.387636 9 C -0.018438 0.000461 0.000187 -0.055811 0.000217 0.093320 10 H 0.000461 -0.000005 -0.000011 -0.006391 0.000398 -0.021021 11 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010547 12 C -0.055808 -0.006392 0.001083 -0.052637 0.000010 -0.055803 13 H 0.000216 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C 0.093285 -0.021013 -0.010543 -0.055804 0.000216 -0.018434 15 H -0.021014 0.000960 -0.000563 -0.006392 0.000398 0.000461 16 H -0.010542 -0.000563 -0.000291 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000553 0.003384 -0.018438 0.000461 0.000187 -0.055808 2 H 0.001855 -0.000042 0.000461 -0.000005 -0.000011 -0.006392 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001083 4 C -0.049719 -0.044462 -0.055811 -0.006391 0.001083 -0.052637 5 H 0.002274 -0.002376 0.000217 0.000398 -0.000016 0.000010 6 C 0.397070 0.387636 0.093320 -0.021021 -0.010547 -0.055803 7 H 0.474417 -0.024087 -0.021019 0.000960 -0.000564 -0.006390 8 H -0.024087 0.471744 -0.010546 -0.000564 -0.000291 0.001083 9 C -0.021019 -0.010546 5.373138 0.397070 0.387635 0.438457 10 H 0.000960 -0.000564 0.397070 0.474421 -0.024088 -0.049716 11 H -0.000564 -0.000291 0.387635 -0.024088 0.471748 -0.044462 12 C -0.006390 0.001083 0.438457 -0.049716 -0.044462 5.303672 13 H 0.000398 -0.000016 -0.042372 0.002273 -0.002376 0.407674 14 C 0.000461 0.000187 -0.112830 0.000553 0.003384 0.438474 15 H -0.000005 -0.000011 0.000553 0.001855 -0.000042 -0.049726 16 H -0.000011 0.000000 0.003384 -0.000042 -0.000062 -0.044462 13 14 15 16 1 C 0.000216 0.093285 -0.021014 -0.010542 2 H 0.000398 -0.021013 0.000960 -0.000563 3 H -0.000016 -0.010543 -0.000563 -0.000291 4 C 0.000010 -0.055804 -0.006392 0.001083 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000217 -0.018434 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042372 -0.112830 0.000553 0.003384 10 H 0.002273 0.000553 0.001855 -0.000042 11 H -0.002376 0.003384 -0.000042 -0.000062 12 C 0.407674 0.438474 -0.049726 -0.044462 13 H 0.468739 -0.042374 0.002274 -0.002376 14 C -0.042374 5.373126 0.397073 0.387638 15 H 0.002274 0.397073 0.474419 -0.024085 16 H -0.002376 0.387638 -0.024085 0.471733 Mulliken atomic charges: 1 1 C -0.433399 2 H 0.223842 3 H 0.218424 4 C -0.225055 5 H 0.207327 6 C -0.433408 7 H 0.223847 8 H 0.218422 9 C -0.433407 10 H 0.223845 11 H 0.218421 12 C -0.225058 13 H 0.207326 14 C -0.433399 15 H 0.223845 16 H 0.218425 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008867 2 H 0.000000 3 H 0.000000 4 C -0.017728 5 H 0.000000 6 C 0.008861 7 H 0.000000 8 H 0.000000 9 C 0.008860 10 H 0.000000 11 H 0.000000 12 C -0.017731 13 H 0.000000 14 C 0.008871 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6405 ZZ= -36.8781 XY= -0.0031 XZ= 2.0266 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3241 ZZ= 2.0865 XY= -0.0031 XZ= 2.0266 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0006 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0008 XXZ= 0.0002 XZZ= -0.0001 YZZ= 0.0003 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6495 YYYY= -308.2198 ZZZZ= -86.5003 XXXY= -0.0209 XXXZ= 13.2419 YYYX= -0.0068 YYYZ= 0.0035 ZZZX= 2.6589 ZZZY= 0.0009 XXYY= -111.4779 XXZZ= -73.4681 YYZZ= -68.8335 XXYZ= 0.0017 YYXZ= 4.0234 ZZXY= -0.0008 N-N= 2.317545126476D+02 E-N=-1.001849053021D+03 KE= 2.312258899884D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,1,B8,4,A7,6,D6,0 H,9,B9,1,A8,4,D7,0 H,9,B10,1,A9,4,D8,0 C,9,B11,1,A10,4,D9,0 H,12,B12,9,A11,1,D10,0 C,12,B13,9,A12,1,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07426898 B2=1.07594945 B3=1.38934956 B4=1.07585747 B5=1.38936822 B6=1.07426967 B7=1.07595192 B8=3.14666877 B9=1.07426935 B10=1.07595579 B11=1.38937015 B12=1.07585773 B13=1.38935117 B14=1.07426628 B15=1.07594717 A1=113.81125243 A2=119.01433954 A3=118.1921333 A4=120.49702345 A5=118.87130298 A6=119.01399246 A7=57.74438499 A8=97.074269 A9=140.63739143 A10=57.74445561 A11=118.19224424 A12=120.49663573 A13=118.86901768 A14=119.01467518 D1=-148.02232492 D2=-18.10226644 D3=-177.78506228 D4=-35.81096004 D5=177.78111994 D6=-43.71740278 D7=-60.19018168 D8=82.24846155 D9=-179.99463924 D10=-115.96170738 D11=43.72059473 D12=35.80757895 D13=-177.78331162 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|12-Nov-2010|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||chair ts optimisation exer cise b||0,1|C,-0.0058703574,0.0701293113,0.0435517615|H,-0.0018978181, -0.2167531197,1.0787988527|H,0.945822972,-0.0493371193,-0.4439672723|C ,-1.1687181206,-0.1043861306,-0.6964628677|H,-1.1001517513,-0.05896083 47,-1.7691718205|C,-2.4133870366,0.0872661811,-0.1095959858|H,-2.55259 83173,-0.1986535409,0.9165255775|H,-3.2972270737,-0.0190753292,-0.7139 061794|C,-2.4194121141,2.0823615201,0.2086641105|H,-2.4235163788,2.369 275234,-0.8265741735|H,-3.3710767846,2.2017489356,0.6962724238|C,-1.25 6504355,2.2569397916,0.9486082807|H,-1.3249947264,2.2115318301,2.02132 30775|C,-0.0118869225,2.0653168464,0.3616630035|H,0.1271834336,2.35117 64858,-0.6644908532|H,0.8719983107,2.171735332,0.9658850699||Version=I A32W-G03RevE.01|State=1-A|HF=-231.6193224|RMSD=3.735e-009|RMSF=3.522e- 005|Thermal=0.|Dipole=0.0000191,-0.0000133,-0.0000048|PG=C01 [X(C6H10) ]||@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Nov 12 13:40:34 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=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; -------------------------------- chair ts optimisation exercise b -------------------------------- Redundant internal coordinates taken from checkpoint file: chair_ts_guess_exercise_b.chk Charge = 0 Multiplicity = 1 C,0,-0.0058703574,0.0701293113,0.0435517615 H,0,-0.0018978181,-0.2167531197,1.0787988527 H,0,0.945822972,-0.0493371193,-0.4439672723 C,0,-1.1687181206,-0.1043861306,-0.6964628677 H,0,-1.1001517513,-0.0589608347,-1.7691718205 C,0,-2.4133870366,0.0872661811,-0.1095959858 H,0,-2.5525983173,-0.1986535409,0.9165255775 H,0,-3.2972270737,-0.0190753292,-0.7139061794 C,0,-2.4194121141,2.0823615201,0.2086641105 H,0,-2.4235163788,2.369275234,-0.8265741735 H,0,-3.3710767846,2.2017489356,0.6962724238 C,0,-1.256504355,2.2569397916,0.9486082807 H,0,-1.3249947264,2.2115318301,2.0213230775 C,0,-0.0118869225,2.0653168464,0.3616630035 H,0,0.1271834336,2.3511764858,-0.6644908532 H,0,0.8719983107,2.171735332,0.9658850699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0759 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.0204 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3921 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.4573 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.7767 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.3921 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.4572 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3894 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6768 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7768 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.8792 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6768 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.7767 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.0203 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.392 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.4572 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.6769 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.392 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.7768 calculate D2E/DX2 analytically ! ! R26 R(8,9) 2.4572 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3894 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3894 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8113 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8709 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0143 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1921 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.497 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1923 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.8713 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.014 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8112 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8101 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.8726 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 119.0136 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.1922 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 120.4966 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1924 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.869 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.0147 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8131 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.5101 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8071 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.1023 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7851 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -35.811 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 177.7811 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 164.5063 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 18.0984 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 164.5062 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -35.8115 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 18.0989 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 177.7812 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 35.8076 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -177.7833 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -164.5102 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -18.101 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 -0.005870 0.070129 0.043552 2 1 0 -0.001898 -0.216753 1.078799 3 1 0 0.945823 -0.049337 -0.443967 4 6 0 -1.168718 -0.104386 -0.696463 5 1 0 -1.100152 -0.058961 -1.769172 6 6 0 -2.413387 0.087266 -0.109596 7 1 0 -2.552598 -0.198654 0.916526 8 1 0 -3.297227 -0.019075 -0.713906 9 6 0 -2.419412 2.082362 0.208664 10 1 0 -2.423516 2.369275 -0.826574 11 1 0 -3.371077 2.201749 0.696272 12 6 0 -1.256504 2.256940 0.948608 13 1 0 -1.324995 2.211532 2.021323 14 6 0 -0.011887 2.065317 0.361663 15 1 0 0.127183 2.351176 -0.664491 16 1 0 0.871998 2.171735 0.965885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074269 0.000000 3 H 1.075949 1.801394 0.000000 4 C 1.389350 2.127358 2.130274 0.000000 5 H 2.121340 3.056468 2.437678 1.075857 0.000000 6 C 2.412444 2.705548 3.378573 1.389368 2.121358 7 H 2.705578 2.555921 3.756619 2.127379 3.056483 8 H 3.378569 3.756603 4.251736 2.130289 2.437687 9 C 3.146669 3.447816 4.036691 2.676818 3.199616 10 H 3.447927 4.022714 4.165156 2.776769 2.921663 11 H 4.036640 4.164954 5.000316 3.479706 4.043059 12 C 2.676818 2.776715 3.479716 2.879206 3.574097 13 H 3.199574 2.921559 4.042994 3.574110 4.424200 14 C 2.020397 2.392118 2.457236 2.676845 3.199583 15 H 2.392113 3.106442 2.545833 2.776719 2.921546 16 H 2.457255 2.545844 2.631786 3.479749 4.043008 6 7 8 9 10 6 C 0.000000 7 H 1.074270 0.000000 8 H 1.075952 1.801396 0.000000 9 C 2.020329 2.392036 2.457180 0.000000 10 H 2.392013 3.106335 2.545640 1.074269 0.000000 11 H 2.457159 2.545653 2.631752 1.075956 1.801388 12 C 2.676875 2.776838 3.479763 1.389370 2.127395 13 H 3.199675 2.921743 4.043116 2.121360 3.056493 14 C 3.146740 3.447992 4.036707 2.412442 2.705597 15 H 3.447854 4.022745 4.164988 2.705515 2.555908 16 H 4.036760 4.165218 5.000379 3.378573 3.756641 11 12 13 14 15 11 H 0.000000 12 C 2.130290 0.000000 13 H 2.437685 1.075858 0.000000 14 C 3.378570 1.389351 2.121344 0.000000 15 H 3.756572 2.127337 3.056455 1.074266 0.000000 16 H 4.251738 2.130277 2.437686 1.075947 1.801409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976602 -1.206523 0.256825 2 1 0 -0.822160 -1.278155 1.317519 3 1 0 -1.300185 -2.126296 -0.198122 4 6 0 -1.412566 -0.000476 -0.277664 5 1 0 -1.804414 -0.000648 -1.279624 6 6 0 -0.977404 1.205921 0.256737 7 1 0 -0.823069 1.277766 1.317432 8 1 0 -1.301557 2.125439 -0.198328 9 6 0 0.976585 1.206533 -0.256737 10 1 0 0.822178 1.278297 -1.317426 11 1 0 1.300132 2.126272 0.198322 12 6 0 1.412578 0.000432 0.277659 13 1 0 1.804442 0.000528 1.279614 14 6 0 0.977412 -1.205909 -0.256822 15 1 0 0.823011 -1.277612 -1.317514 16 1 0 1.301599 -2.125466 0.198129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904124 4.0336648 2.4715564 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 231.7545126476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chair_ts_guess_exercise_b.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) = -231.619322407 A.U. after 1 cycles Convg = 0.9753D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.12D-15 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.18D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10051 -1.03221 -0.95522 -0.87201 Alpha occ. eigenvalues -- -0.76462 -0.74766 -0.65470 -0.63082 -0.60681 Alpha occ. eigenvalues -- -0.57219 -0.52887 -0.50793 -0.50749 -0.50299 Alpha occ. eigenvalues -- -0.47903 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14409 0.20679 0.28006 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33094 0.34110 0.37758 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41864 0.53024 0.53980 Alpha virt. eigenvalues -- 0.57306 0.57351 0.87998 0.88838 0.89372 Alpha virt. eigenvalues -- 0.93607 0.97948 0.98265 1.06953 1.07129 Alpha virt. eigenvalues -- 1.07487 1.09161 1.12132 1.14700 1.20021 Alpha virt. eigenvalues -- 1.26119 1.28941 1.29574 1.31543 1.33180 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41957 1.43381 Alpha virt. eigenvalues -- 1.45975 1.48861 1.61263 1.62729 1.67667 Alpha virt. eigenvalues -- 1.77709 1.95842 2.00053 2.28235 2.30812 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373127 0.397073 0.387637 0.438481 -0.042374 -0.112829 2 H 0.397073 0.474420 -0.024087 -0.049723 0.002274 0.000553 3 H 0.387637 -0.024087 0.471739 -0.044463 -0.002376 0.003384 4 C 0.438481 -0.049723 -0.044463 5.303675 0.407674 0.438450 5 H -0.042374 0.002274 -0.002376 0.407674 0.468739 -0.042372 6 C -0.112829 0.000553 0.003384 0.438450 -0.042372 5.373137 7 H 0.000553 0.001855 -0.000042 -0.049719 0.002274 0.397070 8 H 0.003384 -0.000042 -0.000062 -0.044462 -0.002376 0.387636 9 C -0.018438 0.000461 0.000187 -0.055811 0.000217 0.093320 10 H 0.000461 -0.000005 -0.000011 -0.006391 0.000398 -0.021021 11 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010547 12 C -0.055808 -0.006392 0.001083 -0.052637 0.000010 -0.055803 13 H 0.000216 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C 0.093285 -0.021013 -0.010543 -0.055804 0.000216 -0.018434 15 H -0.021014 0.000960 -0.000563 -0.006392 0.000398 0.000461 16 H -0.010542 -0.000563 -0.000291 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000553 0.003384 -0.018438 0.000461 0.000187 -0.055808 2 H 0.001855 -0.000042 0.000461 -0.000005 -0.000011 -0.006392 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001083 4 C -0.049719 -0.044462 -0.055811 -0.006391 0.001083 -0.052637 5 H 0.002274 -0.002376 0.000217 0.000398 -0.000016 0.000010 6 C 0.397070 0.387636 0.093320 -0.021021 -0.010547 -0.055803 7 H 0.474417 -0.024087 -0.021019 0.000960 -0.000564 -0.006390 8 H -0.024087 0.471744 -0.010546 -0.000564 -0.000291 0.001083 9 C -0.021019 -0.010546 5.373138 0.397070 0.387635 0.438457 10 H 0.000960 -0.000564 0.397070 0.474421 -0.024088 -0.049716 11 H -0.000564 -0.000291 0.387635 -0.024088 0.471748 -0.044462 12 C -0.006390 0.001083 0.438457 -0.049716 -0.044462 5.303672 13 H 0.000398 -0.000016 -0.042372 0.002273 -0.002376 0.407674 14 C 0.000461 0.000187 -0.112830 0.000553 0.003384 0.438474 15 H -0.000005 -0.000011 0.000553 0.001855 -0.000042 -0.049726 16 H -0.000011 0.000000 0.003384 -0.000042 -0.000062 -0.044462 13 14 15 16 1 C 0.000216 0.093285 -0.021014 -0.010542 2 H 0.000398 -0.021013 0.000960 -0.000563 3 H -0.000016 -0.010543 -0.000563 -0.000291 4 C 0.000010 -0.055804 -0.006392 0.001083 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000217 -0.018434 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042372 -0.112830 0.000553 0.003384 10 H 0.002273 0.000553 0.001855 -0.000042 11 H -0.002376 0.003384 -0.000042 -0.000062 12 C 0.407674 0.438474 -0.049726 -0.044462 13 H 0.468739 -0.042374 0.002274 -0.002376 14 C -0.042374 5.373126 0.397073 0.387638 15 H 0.002274 0.397073 0.474419 -0.024085 16 H -0.002376 0.387638 -0.024085 0.471733 Mulliken atomic charges: 1 1 C -0.433399 2 H 0.223842 3 H 0.218424 4 C -0.225055 5 H 0.207327 6 C -0.433408 7 H 0.223847 8 H 0.218422 9 C -0.433407 10 H 0.223845 11 H 0.218421 12 C -0.225058 13 H 0.207326 14 C -0.433399 15 H 0.223845 16 H 0.218425 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008867 2 H 0.000000 3 H 0.000000 4 C -0.017728 5 H 0.000000 6 C 0.008861 7 H 0.000000 8 H 0.000000 9 C 0.008860 10 H 0.000000 11 H 0.000000 12 C -0.017731 13 H 0.000000 14 C 0.008871 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084173 2 H -0.009737 3 H 0.018058 4 C -0.212466 5 H 0.027467 6 C 0.084194 7 H -0.009736 8 H 0.018043 9 C 0.084181 10 H -0.009738 11 H 0.018043 12 C -0.212472 13 H 0.027468 14 C 0.084200 15 H -0.009737 16 H 0.018058 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092493 2 H 0.000000 3 H 0.000000 4 C -0.184999 5 H 0.000000 6 C 0.092502 7 H 0.000000 8 H 0.000000 9 C 0.092486 10 H 0.000000 11 H 0.000000 12 C -0.185004 13 H 0.000000 14 C 0.092521 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6405 ZZ= -36.8781 XY= -0.0031 XZ= 2.0266 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3241 ZZ= 2.0865 XY= -0.0031 XZ= 2.0266 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0006 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0008 XXZ= 0.0002 XZZ= -0.0001 YZZ= 0.0003 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6495 YYYY= -308.2198 ZZZZ= -86.5003 XXXY= -0.0209 XXXZ= 13.2419 YYYX= -0.0068 YYYZ= 0.0035 ZZZX= 2.6589 ZZZY= 0.0009 XXYY= -111.4779 XXZZ= -73.4681 YYZZ= -68.8335 XXYZ= 0.0017 YYXZ= 4.0234 ZZXY= -0.0008 N-N= 2.317545126476D+02 E-N=-1.001849053088D+03 KE= 2.312258900150D+02 Exact polarizability: 64.170 -0.003 70.941 5.808 0.002 49.763 Approx polarizability: 63.882 -0.003 69.192 7.405 0.002 45.875 Full mass-weighted force constant matrix: Low frequencies --- -818.0790 -0.0008 -0.0007 -0.0006 4.0059 4.8597 Low frequencies --- 7.3507 209.6617 395.9741 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0492280 2.5562593 0.4531458 Diagonal vibrational hyperpolarizability: -0.0006693 0.0097036 -0.0002288 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 -- -818.0790 209.6617 395.9741 Red. masses -- 9.8852 2.2187 6.7634 Frc consts -- 3.8978 0.0575 0.6248 IR Inten -- 5.8786 1.5728 0.0000 Raman Activ -- 0.0000 0.0000 16.8867 Depolar (P) -- 0.2617 0.3332 0.3844 Depolar (U) -- 0.4149 0.4999 0.5554 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 11 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.2113 422.1205 497.0827 Red. masses -- 4.3763 1.9980 1.8037 Frc consts -- 0.4531 0.2098 0.2626 IR Inten -- 0.0000 6.3436 0.0000 Raman Activ -- 17.2135 0.0000 3.8760 Depolar (P) -- 0.7500 0.7491 0.5423 Depolar (U) -- 0.8571 0.8565 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1255 574.9132 876.1022 Red. masses -- 1.5773 2.6378 1.6030 Frc consts -- 0.2592 0.5137 0.7249 IR Inten -- 1.2930 0.0000 171.9202 Raman Activ -- 0.0000 36.2432 0.0000 Depolar (P) -- 0.7426 0.7495 0.7193 Depolar (U) -- 0.8523 0.8568 0.8367 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 3 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 11 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 10 11 12 A A A Frequencies -- 876.5813 905.0647 909.5956 Red. masses -- 1.3910 1.1817 1.1448 Frc consts -- 0.6298 0.5703 0.5581 IR Inten -- 0.0003 30.2466 0.0000 Raman Activ -- 9.7535 0.0000 0.7432 Depolar (P) -- 0.7222 0.5838 0.7500 Depolar (U) -- 0.8387 0.7372 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 3 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 8 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 9 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 11 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 15 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 16 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1172 1086.9365 1097.0461 Red. masses -- 1.2975 1.9479 1.2740 Frc consts -- 0.7940 1.3559 0.9034 IR Inten -- 3.4609 0.0000 38.3450 Raman Activ -- 0.0000 36.4972 0.0000 Depolar (P) -- 0.0232 0.1280 0.5681 Depolar (U) -- 0.0454 0.2270 0.7246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.24 -0.08 0.05 3 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 8 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 11 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3613 1135.1767 1137.3494 Red. masses -- 1.0523 1.7024 1.0262 Frc consts -- 0.7603 1.2925 0.7821 IR Inten -- 0.0000 4.3409 2.7749 Raman Activ -- 3.5688 0.0000 0.0000 Depolar (P) -- 0.7500 0.6894 0.2588 Depolar (U) -- 0.8571 0.8162 0.4112 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 3 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 7 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 8 1 0.26 0.16 0.10 -0.31 -0.27 -0.09 0.24 0.12 0.06 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 11 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.09 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.8185 1222.0579 1247.3791 Red. masses -- 1.2576 1.1708 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9968 12.6319 7.6999 Depolar (P) -- 0.6648 0.0869 0.7500 Depolar (U) -- 0.7987 0.1600 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 2 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 3 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 0.34 -0.06 -0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 7 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 8 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.34 -0.06 0.09 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 15 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 16 1 -0.40 -0.20 0.00 0.03 0.02 0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.2011 1367.6463 1391.4555 Red. masses -- 1.3420 1.4599 1.8718 Frc consts -- 1.2697 1.6089 2.1352 IR Inten -- 6.2130 2.9435 0.0000 Raman Activ -- 0.0000 0.0000 23.8910 Depolar (P) -- 0.7500 0.4284 0.2111 Depolar (U) -- 0.8571 0.5998 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.40 0.08 0.07 0.20 -0.19 0.02 0.19 -0.39 0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.6915 1414.2944 1575.0832 Red. masses -- 1.3663 1.9622 1.4010 Frc consts -- 1.6042 2.3125 2.0478 IR Inten -- 0.0000 1.1654 4.9012 Raman Activ -- 26.1215 0.0006 0.0000 Depolar (P) -- 0.7500 0.7500 0.1309 Depolar (U) -- 0.8571 0.8571 0.2315 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.8802 1677.6289 1679.4300 Red. masses -- 1.2447 1.4309 1.2228 Frc consts -- 1.8913 2.3728 2.0321 IR Inten -- 0.0000 0.2001 11.5432 Raman Activ -- 18.3074 0.0000 0.0000 Depolar (P) -- 0.7500 0.7049 0.7466 Depolar (U) -- 0.8571 0.8269 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 2 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 3 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 7 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 8 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 11 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6649 1731.7459 3299.3668 Red. masses -- 1.2183 2.5112 1.0604 Frc consts -- 2.0275 4.4372 6.8011 IR Inten -- 0.0000 0.0000 19.1516 Raman Activ -- 18.7441 3.3248 0.0822 Depolar (P) -- 0.7471 0.7500 0.7499 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 2 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.24 3 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.10 -0.31 -0.16 4 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 6 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 7 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.05 0.01 0.27 8 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.11 0.33 -0.17 9 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.27 11 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.33 -0.17 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 14 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 15 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.04 0.01 0.24 16 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.10 0.31 -0.16 34 35 36 A A A Frequencies -- 3299.8191 3304.1317 3306.1535 Red. masses -- 1.0588 1.0634 1.0571 Frc consts -- 6.7929 6.8403 6.8077 IR Inten -- 0.0325 0.0026 41.9578 Raman Activ -- 48.2170 147.9313 0.0077 Depolar (P) -- 0.7500 0.2705 0.3355 Depolar (U) -- 0.8571 0.4258 0.5024 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 1 0.06 -0.01 0.33 -0.04 0.01 -0.23 -0.06 0.02 -0.34 3 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.05 -0.01 -0.31 -0.04 -0.01 -0.23 0.06 0.02 0.33 8 1 0.10 -0.31 0.16 0.10 -0.30 0.15 -0.11 0.31 -0.16 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 -0.05 0.01 -0.31 0.04 -0.01 0.23 -0.06 0.02 -0.33 11 1 0.10 0.31 0.16 -0.10 -0.29 -0.15 0.11 0.31 0.16 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.06 0.01 0.33 0.04 0.01 0.23 0.06 0.02 0.34 16 1 -0.11 0.33 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.7987 3319.3814 3372.5204 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0503 7.0342 7.4695 IR Inten -- 26.5185 0.0000 6.4081 Raman Activ -- 0.0000 320.5313 0.0018 Depolar (P) -- 0.4700 0.1412 0.6637 Depolar (U) -- 0.6395 0.2475 0.7979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 0.06 -0.03 0.36 3 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 11 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1484 3378.4821 3382.9938 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4891 7.4998 IR Inten -- 0.0001 0.0008 43.1877 Raman Activ -- 125.4934 93.6360 0.0017 Depolar (P) -- 0.6394 0.7498 0.7497 Depolar (U) -- 0.7800 0.8570 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 1 0.06 -0.03 0.36 -0.05 0.02 -0.36 -0.06 0.03 -0.36 3 1 0.10 0.30 0.14 -0.09 -0.27 -0.13 -0.09 -0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.06 0.03 0.33 0.06 0.03 0.39 -0.06 -0.03 -0.36 8 1 0.09 -0.27 0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.06 0.03 -0.36 0.05 -0.03 0.36 -0.06 0.03 -0.36 11 1 -0.10 -0.29 -0.14 0.09 0.27 0.13 -0.09 -0.27 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.06 -0.03 -0.33 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 16 1 -0.09 0.28 -0.13 -0.10 0.29 -0.14 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.15448 447.41973 730.20433 X 0.99990 -0.00020 0.01382 Y 0.00020 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 0.19359 0.11862 Rotational constants (GHZ): 4.59041 4.03366 2.47156 1 imaginary frequencies ignored. Zero-point vibrational energy 400702.3 (Joules/Mol) 95.77015 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.66 569.72 603.15 607.34 715.19 (Kelvin) 759.85 827.17 1260.51 1261.20 1302.18 1308.70 1466.28 1563.86 1578.40 1593.24 1633.26 1636.39 1675.91 1758.27 1794.70 1823.22 1967.74 2001.99 2031.11 2034.85 2266.19 2310.50 2413.73 2416.32 2418.10 2491.59 4747.05 4747.70 4753.90 4756.81 4772.13 4775.84 4852.30 4860.40 4860.88 4867.37 Zero-point correction= 0.152619 (Hartree/Particle) Thermal correction to Energy= 0.157979 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.849 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.356 14.888 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816025D-57 -57.088296 -131.450660 Total V=0 0.129309D+14 13.111629 30.190641 Vib (Bot) 0.217620D-69 -69.662301 -160.403377 Vib (Bot) 1 0.947446D+00 -0.023445 -0.053985 Vib (Bot) 2 0.451444D+00 -0.345396 -0.795305 Vib (Bot) 3 0.419109D+00 -0.377673 -0.869625 Vib (Bot) 4 0.415295D+00 -0.381644 -0.878767 Vib (Bot) 5 0.331490D+00 -0.479529 -1.104156 Vib (Bot) 6 0.303352D+00 -0.518053 -1.192861 Vib (Bot) 7 0.266401D+00 -0.574463 -1.322751 Vib (V=0) 0.344845D+01 0.537624 1.237924 Vib (V=0) 1 0.157129D+01 0.196255 0.451895 Vib (V=0) 2 0.117365D+01 0.069538 0.160117 Vib (V=0) 3 0.115242D+01 0.061611 0.141864 Vib (V=0) 4 0.114998D+01 0.060689 0.139742 Vib (V=0) 5 0.109990D+01 0.041355 0.095224 Vib (V=0) 6 0.108483D+01 0.035360 0.081420 Vib (V=0) 7 0.106654D+01 0.027978 0.064422 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128294D+06 5.108208 11.762083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089236 -0.000026483 0.000030108 2 1 -0.000006707 -0.000005310 -0.000022112 3 1 0.000020642 0.000012360 -0.000031610 4 6 -0.000004621 0.000034195 0.000067178 5 1 -0.000001065 -0.000008895 0.000006664 6 6 0.000087905 -0.000009501 0.000048196 7 1 0.000010951 -0.000010495 -0.000022277 8 1 -0.000014536 0.000009462 -0.000032632 9 6 0.000082831 0.000011247 -0.000032989 10 1 0.000010807 0.000012025 0.000023842 11 1 -0.000016312 -0.000008252 0.000030108 12 6 0.000001324 -0.000037607 -0.000068055 13 1 -0.000000217 0.000008780 -0.000007057 14 6 -0.000094970 0.000025268 -0.000042250 15 1 -0.000004733 0.000005637 0.000019805 16 1 0.000017937 -0.000012431 0.000033079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094970 RMS 0.000035223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068589 RMS 0.000022715 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 --- -0.04731 0.00863 0.01065 0.01342 0.01374 Eigenvalues --- 0.01665 0.02139 0.02441 0.02621 0.03174 Eigenvalues --- 0.03310 0.03569 0.04084 0.04274 0.04641 Eigenvalues --- 0.04714 0.08259 0.09002 0.11806 0.12429 Eigenvalues --- 0.12503 0.12599 0.13007 0.13475 0.15929 Eigenvalues --- 0.16003 0.18255 0.19581 0.31857 0.35362 Eigenvalues --- 0.35767 0.36304 0.36318 0.37518 0.38641 Eigenvalues --- 0.38986 0.39278 0.39696 0.40188 0.48171 Eigenvalues --- 0.48803 0.512711000.000001000.000001000.00000 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 0.01127 0.01565 0.13958 -0.13741 -0.37802 R6 R7 R8 R9 R10 1 -0.09482 -0.19676 0.05196 -0.09482 -0.19675 R11 R12 R13 R14 R15 1 0.00000 -0.13959 0.13741 -0.05198 0.00001 R16 R17 R18 R19 R20 1 -0.13742 0.05196 -0.01127 -0.01565 0.37803 R21 R22 R23 R24 R25 1 0.09481 0.19674 0.13743 0.09481 -0.05197 R26 R27 R28 R29 R30 1 0.19676 -0.01127 -0.01565 -0.13960 0.00000 R31 R32 R33 A1 A2 1 0.13958 0.01127 0.01565 -0.01759 -0.06778 A3 A4 A5 A6 A7 1 -0.06348 -0.02055 0.00001 0.02055 0.06779 A8 A9 A10 A11 A12 1 0.06348 0.01759 0.01758 0.06779 0.06349 A13 A14 A15 A16 A17 1 0.02055 0.00000 -0.02055 -0.06778 -0.06348 A18 D1 D2 D3 D4 1 -0.01759 0.11632 0.11225 -0.16214 -0.16621 D5 D6 D7 D8 D9 1 0.11226 -0.16621 0.11635 -0.16213 0.11635 D10 D11 D12 D13 D14 1 0.11225 -0.16213 -0.16622 0.11226 -0.16620 D15 D16 1 0.11632 -0.16214 Angle between quadratic step and forces= 58.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016102 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03007 -0.00003 0.00000 -0.00005 -0.00005 2.03002 R2 2.03325 0.00003 0.00000 0.00008 0.00008 2.03333 R3 2.62549 -0.00007 0.00000 -0.00015 -0.00015 2.62534 R4 5.05845 -0.00002 0.00000 -0.00011 -0.00011 5.05834 R5 3.81800 0.00002 0.00000 0.00007 0.00007 3.81806 R6 4.52044 0.00001 0.00000 0.00026 0.00026 4.52070 R7 4.64354 0.00001 0.00000 -0.00023 -0.00023 4.64331 R8 5.24723 -0.00001 0.00000 0.00030 0.00030 5.24753 R9 4.52045 0.00001 0.00000 0.00025 0.00025 4.52070 R10 4.64350 0.00001 0.00000 -0.00019 -0.00019 4.64331 R11 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R12 2.62553 -0.00007 0.00000 -0.00019 -0.00019 2.62534 R13 5.05845 -0.00002 0.00000 -0.00011 -0.00011 5.05834 R14 5.24733 -0.00001 0.00000 0.00020 0.00020 5.24753 R15 5.44091 -0.00001 0.00000 -0.00037 -0.00037 5.44054 R16 5.05850 -0.00002 0.00000 -0.00016 -0.00016 5.05834 R17 5.24724 -0.00001 0.00000 0.00029 0.00029 5.24753 R18 2.03008 -0.00003 0.00000 -0.00006 -0.00006 2.03002 R19 2.03325 0.00003 0.00000 0.00008 0.00008 2.03333 R20 3.81787 0.00001 0.00000 0.00019 0.00019 3.81806 R21 4.52025 0.00002 0.00000 0.00045 0.00045 4.52070 R22 4.64336 0.00001 0.00000 -0.00005 -0.00005 4.64331 R23 5.05856 -0.00003 0.00000 -0.00022 -0.00022 5.05834 R24 4.52029 0.00002 0.00000 0.00041 0.00041 4.52070 R25 5.24746 -0.00001 0.00000 0.00007 0.00007 5.24753 R26 4.64340 0.00000 0.00000 -0.00009 -0.00009 4.64331 R27 2.03007 -0.00003 0.00000 -0.00005 -0.00005 2.03002 R28 2.03326 0.00002 0.00000 0.00007 0.00007 2.03333 R29 2.62553 -0.00007 0.00000 -0.00019 -0.00019 2.62534 R30 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R31 2.62549 -0.00007 0.00000 -0.00016 -0.00016 2.62534 R32 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R33 2.03325 0.00003 0.00000 0.00009 0.00009 2.03333 A1 1.98638 0.00002 0.00000 0.00013 0.00013 1.98651 A2 2.07469 0.00000 0.00000 0.00006 0.00006 2.07474 A3 2.07719 -0.00001 0.00000 -0.00012 -0.00012 2.07707 A4 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A5 2.10307 -0.00001 0.00000 0.00007 0.00007 2.10314 A6 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06283 A7 2.07470 0.00000 0.00000 0.00005 0.00005 2.07474 A8 2.07719 -0.00002 0.00000 -0.00011 -0.00011 2.07707 A9 1.98638 0.00002 0.00000 0.00013 0.00013 1.98651 A10 1.98636 0.00002 0.00000 0.00015 0.00015 1.98651 A11 2.07472 0.00000 0.00000 0.00003 0.00003 2.07474 A12 2.07718 -0.00002 0.00000 -0.00010 -0.00010 2.07707 A13 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06283 A14 2.10306 -0.00001 0.00000 0.00008 0.00008 2.10314 A15 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A16 2.07466 0.00001 0.00000 0.00009 0.00009 2.07474 A17 2.07720 -0.00001 0.00000 -0.00012 -0.00012 2.07707 A18 1.98641 0.00001 0.00000 0.00010 0.00010 1.98651 D1 -2.87124 0.00000 0.00000 0.00021 0.00021 -2.87103 D2 0.62495 0.00002 0.00000 0.00008 0.00008 0.62503 D3 -0.31594 0.00001 0.00000 0.00038 0.00038 -0.31556 D4 -3.10293 0.00003 0.00000 0.00025 0.00025 -3.10268 D5 -0.62502 -0.00002 0.00000 -0.00001 -0.00001 -0.62503 D6 3.10287 -0.00002 0.00000 -0.00018 -0.00018 3.10268 D7 2.87118 0.00000 0.00000 -0.00014 -0.00014 2.87103 D8 0.31588 -0.00001 0.00000 -0.00031 -0.00031 0.31556 D9 2.87117 0.00000 0.00000 -0.00014 -0.00014 2.87103 D10 -0.62503 -0.00002 0.00000 0.00000 0.00000 -0.62503 D11 0.31589 0.00000 0.00000 -0.00032 -0.00032 0.31556 D12 3.10287 -0.00002 0.00000 -0.00018 -0.00018 3.10268 D13 0.62496 0.00002 0.00000 0.00007 0.00007 0.62503 D14 -3.10290 0.00003 0.00000 0.00022 0.00022 -3.10268 D15 -2.87124 0.00000 0.00000 0.00021 0.00021 -2.87103 D16 -0.31592 0.00001 0.00000 0.00036 0.00036 -0.31556 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-7.099875D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0204 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3921 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4573 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7767 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3921 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4572 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3894 -DE/DX = -0.0001 ! ! R13 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7768 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8792 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7767 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.0203 -DE/DX = 0.0 ! ! R21 R(6,10) 2.392 -DE/DX = 0.0 ! ! R22 R(6,11) 2.4572 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6769 -DE/DX = 0.0 ! ! R24 R(7,9) 2.392 -DE/DX = 0.0 ! ! R25 R(7,12) 2.7768 -DE/DX = 0.0 ! ! R26 R(8,9) 2.4572 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3894 -DE/DX = -0.0001 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3894 -DE/DX = -0.0001 ! ! R32 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8113 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8709 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0143 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1921 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.497 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1923 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8713 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.014 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8112 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8101 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8726 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0136 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1922 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.4966 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1924 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.869 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0147 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8131 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.5101 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8071 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.1023 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7851 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -35.811 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 177.7811 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 164.5063 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 18.0984 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 164.5062 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -35.8115 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 18.0989 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 177.7812 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 35.8076 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -177.7833 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -164.5102 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -18.101 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|12-Nov-2010|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||chair ts optimisation exercise b||0,1|C,-0.0058703574,0.0701293113,0.0435517615|H,-0.0018978 181,-0.2167531197,1.0787988527|H,0.945822972,-0.0493371193,-0.44396727 23|C,-1.1687181206,-0.1043861306,-0.6964628677|H,-1.1001517513,-0.0589 608347,-1.7691718205|C,-2.4133870366,0.0872661811,-0.1095959858|H,-2.5 525983173,-0.1986535409,0.9165255775|H,-3.2972270737,-0.0190753292,-0. 7139061794|C,-2.4194121141,2.0823615201,0.2086641105|H,-2.4235163788,2 .369275234,-0.8265741735|H,-3.3710767846,2.2017489356,0.6962724238|C,- 1.256504355,2.2569397916,0.9486082807|H,-1.3249947264,2.2115318301,2.0 213230775|C,-0.0118869225,2.0653168464,0.3616630035|H,0.1271834336,2.3 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Nov 12 13:40:54 2010.