Entering Link 1 = C:\G03W\l1.exe PID= 4288. 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 10-Feb-2011 ****************************************** %chk=D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\chair_TS_guess_opt_and_fre q.chk --------------------------------------------------------- # 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 Guess Calculation HF 3-21G ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.10252 -0.48932 -0.46806 H 0.10253 -1.56489 -0.46806 C -1.06923 0.12625 -0.73316 H -2.04685 -0.38853 -0.46795 H -1.18643 1.23159 -0.46813 C 1.30041 0.18067 -0.34389 H 1.39156 1.23158 -0.468 H 2.2519 -0.38853 -0.46804 C 0.59848 1.05897 -2.63674 H 0.54625 2.13105 -2.5677 C 1.83223 0.4541 -2.46106 H 2.73183 1.04371 -2.35653 H 1.95845 -0.60526 -2.57545 C -0.58366 0.36474 -2.85125 H -0.59449 -0.70746 -2.91904 H -1.52512 0.87329 -2.92978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3499 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3781 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.7104 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.6229 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.5575 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.1363 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.1427 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.6972 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.1861 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3871 calculate D2E/DX2 analytically ! ! R12 R(3,16) 2.3645 calculate D2E/DX2 analytically ! ! R13 R(5,14) 2.6065 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0621 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.1157 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.5537 calculate D2E/DX2 analytically ! ! R17 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R18 R(6,12) 2.6162 calculate D2E/DX2 analytically ! ! R19 R(6,13) 2.4557 calculate D2E/DX2 analytically ! ! R20 R(7,9) 2.3157 calculate D2E/DX2 analytically ! ! R21 R(7,11) 2.1843 calculate D2E/DX2 analytically ! ! R22 R(8,11) 2.2042 calculate D2E/DX2 analytically ! ! R23 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R24 R(9,11) 1.3852 calculate D2E/DX2 analytically ! ! R25 R(9,14) 1.3876 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.073 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.0744 calculate D2E/DX2 analytically ! ! R29 R(14,16) 1.0729 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.1307 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.0874 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 123.4022 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.631 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.9852 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 107.2088 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 123.0302 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.8977 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 114.7465 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.0567 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 117.8553 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 124.0499 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 121.027 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 121.4914 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 116.8119 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 121.1736 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 121.4483 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.3585 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 28.7077 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.4724 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -158.4446 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -23.6799 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 171.4203 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 13.1121 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -1.295 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -159.6032 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -6.02 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) -176.3413 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 176.2772 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) 5.9559 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) -179.3796 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) -1.0342 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) -1.6724 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 176.6729 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 73 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 0.102517 -0.489317 -0.468056 2 1 0 0.102530 -1.564890 -0.468059 3 6 0 -1.069226 0.126246 -0.733163 4 1 0 -2.046850 -0.388532 -0.467948 5 1 0 -1.186427 1.231594 -0.468129 6 6 0 1.300413 0.180666 -0.343890 7 1 0 1.391560 1.231580 -0.467996 8 1 0 2.251902 -0.388534 -0.468041 9 6 0 0.598479 1.058966 -2.636744 10 1 0 0.546249 2.131048 -2.567696 11 6 0 1.832229 0.454098 -2.461059 12 1 0 2.731830 1.043714 -2.356533 13 1 0 1.958451 -0.605255 -2.575448 14 6 0 -0.583657 0.364741 -2.851250 15 1 0 -0.594491 -0.707458 -2.919038 16 1 0 -1.525120 0.873293 -2.929778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075573 0.000000 3 C 1.349882 2.074423 0.000000 4 H 2.151729 2.450235 1.136259 0.000000 5 H 2.150096 3.079243 1.142705 1.834431 0.000000 6 C 1.378132 2.120685 2.402016 3.397579 2.702639 7 H 2.150144 3.079260 2.710636 3.800977 2.577987 8 H 2.151747 2.450228 3.371229 4.298753 3.800911 9 C 2.710418 3.440026 2.697189 3.714390 2.813997 10 H 3.386990 4.273795 3.161408 4.181075 2.866943 11 C 2.802499 3.322683 3.392868 4.441821 3.699804 12 H 3.581873 4.157447 4.233805 5.334216 4.353631 13 H 2.810522 2.967563 3.618831 4.531111 4.207739 14 C 2.622950 3.142281 2.186081 2.896288 2.606537 15 H 2.557483 2.688555 2.387150 2.866863 3.180765 16 H 3.250536 3.828060 2.364537 2.815140 2.510539 6 7 8 9 10 6 C 0.000000 7 H 1.062135 0.000000 8 H 1.115676 1.834382 0.000000 9 C 2.553684 2.315652 3.087448 0.000000 10 H 3.052551 2.435638 3.696769 1.075573 0.000000 11 C 2.200000 2.184255 2.204150 1.385232 2.115958 12 H 2.616207 2.323401 2.418277 2.151729 2.450235 13 H 2.455715 2.852488 2.138749 2.150096 3.079243 14 C 3.141728 3.214467 3.779882 1.387590 2.115876 15 H 3.318254 3.702955 3.769756 2.150144 3.079260 16 H 3.892324 3.833505 4.681693 2.151747 2.450228 11 12 13 14 15 11 C 0.000000 12 H 1.080673 0.000000 13 H 1.072962 1.834431 0.000000 14 C 2.448824 3.420264 2.734826 0.000000 15 H 2.729089 3.800977 2.577987 1.074393 0.000000 16 H 3.415730 4.298753 3.800911 1.072914 1.834382 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066926 -0.813279 -0.316650 2 1 0 -1.357628 -1.062259 -1.321816 3 6 0 -1.630478 0.283063 0.233463 4 1 0 -2.667718 0.607818 -0.097823 5 1 0 -1.578012 0.423398 1.366304 6 6 0 -0.052331 -1.527080 0.283627 7 1 0 0.374517 -1.253302 1.216888 8 1 0 0.588288 -2.187818 -0.347061 9 6 0 1.016186 0.791624 0.340084 10 1 0 1.225355 1.023800 1.369258 11 6 0 1.682742 -0.277871 -0.235026 12 1 0 2.461355 -0.802070 0.300542 13 1 0 1.560004 -0.522419 -1.272513 14 6 0 0.060669 1.554925 -0.315481 15 1 0 -0.197048 1.362824 -1.340664 16 1 0 -0.468283 2.341742 0.186787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7079551 3.8173362 2.4506042 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 230.8167225711 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) = -231.556537628 A.U. after 14 cycles Convg = 0.8952D-08 -V/T = 2.0020 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. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 67.73 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 -- -11.18496 -11.18107 -11.17218 -11.16292 -11.16098 Alpha occ. eigenvalues -- -11.14833 -1.10433 -1.03805 -0.95116 -0.87243 Alpha occ. eigenvalues -- -0.76490 -0.74797 -0.65574 -0.63100 -0.61469 Alpha occ. eigenvalues -- -0.58447 -0.53527 -0.51543 -0.50404 -0.48727 Alpha occ. eigenvalues -- -0.47162 -0.30759 -0.28267 Alpha virt. eigenvalues -- 0.12891 0.18670 0.26859 0.27294 0.28373 Alpha virt. eigenvalues -- 0.30231 0.32233 0.32800 0.36418 0.37170 Alpha virt. eigenvalues -- 0.37445 0.39087 0.42480 0.53752 0.55819 Alpha virt. eigenvalues -- 0.58445 0.61533 0.87705 0.88728 0.91628 Alpha virt. eigenvalues -- 0.96058 0.96695 1.00763 1.05005 1.06493 Alpha virt. eigenvalues -- 1.08515 1.11613 1.12212 1.14484 1.18826 Alpha virt. eigenvalues -- 1.21607 1.28290 1.30160 1.30714 1.32791 Alpha virt. eigenvalues -- 1.35204 1.36893 1.37271 1.40807 1.42629 Alpha virt. eigenvalues -- 1.47239 1.51492 1.58732 1.60239 1.66020 Alpha virt. eigenvalues -- 1.75392 1.85417 2.09938 2.16076 2.23595 Alpha virt. eigenvalues -- 2.72178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.324856 0.406389 0.393040 -0.045713 -0.056429 0.486347 2 H 0.406389 0.457486 -0.045340 -0.003264 0.002430 -0.035896 3 C 0.393040 -0.045340 5.371257 0.386679 0.394449 -0.108195 4 H -0.045713 -0.003264 0.386679 0.494152 -0.030160 0.003159 5 H -0.056429 0.002430 0.394449 -0.030160 0.507248 0.000104 6 C 0.486347 -0.035896 -0.108195 0.003159 0.000104 5.379305 7 H -0.049640 0.001911 0.001636 -0.000038 0.001726 0.407691 8 H -0.051177 -0.002093 0.003459 -0.000066 0.000054 0.385440 9 C -0.066116 0.000318 -0.041690 0.000454 -0.003912 -0.068285 10 H 0.000644 0.000004 0.000104 -0.000004 0.000465 0.000237 11 C -0.032615 0.000120 -0.009249 0.000027 0.000205 0.018357 12 H 0.000791 -0.000003 0.000018 0.000000 -0.000002 -0.005552 13 H -0.001480 0.000410 0.000188 0.000000 0.000005 -0.011749 14 C -0.060599 0.000375 0.093270 -0.002863 -0.013018 -0.025086 15 H -0.005010 0.000543 -0.015810 -0.000162 0.000733 0.000770 16 H 0.000560 -0.000012 -0.008928 -0.000254 -0.000679 0.000266 7 8 9 10 11 12 1 C -0.049640 -0.051177 -0.066116 0.000644 -0.032615 0.000791 2 H 0.001911 -0.002093 0.000318 0.000004 0.000120 -0.000003 3 C 0.001636 0.003459 -0.041690 0.000104 -0.009249 0.000018 4 H -0.000038 -0.000066 0.000454 -0.000004 0.000027 0.000000 5 H 0.001726 0.000054 -0.003912 0.000465 0.000205 -0.000002 6 C 0.407691 0.385440 -0.068285 0.000237 0.018357 -0.005552 7 H 0.467999 -0.025619 -0.013516 0.000793 -0.023993 -0.000645 8 H -0.025619 0.494902 0.000421 -0.000004 -0.007143 -0.001132 9 C -0.013516 0.000421 5.337097 0.404336 0.459283 -0.046062 10 H 0.000793 -0.000004 0.404336 0.447390 -0.039963 -0.001266 11 C -0.023993 -0.007143 0.459283 -0.039963 5.371207 0.390144 12 H -0.000645 -0.001132 -0.046062 -0.001266 0.390144 0.453534 13 H 0.001485 -0.003202 -0.048168 0.001766 0.396510 -0.020397 14 C 0.000597 0.000274 0.439003 -0.036385 -0.094951 0.002327 15 H 0.000040 -0.000009 -0.051909 0.001816 0.001704 0.000002 16 H -0.000008 -0.000001 -0.046128 -0.001281 0.002413 -0.000045 13 14 15 16 1 C -0.001480 -0.060599 -0.005010 0.000560 2 H 0.000410 0.000375 0.000543 -0.000012 3 C 0.000188 0.093270 -0.015810 -0.008928 4 H 0.000000 -0.002863 -0.000162 -0.000254 5 H 0.000005 -0.013018 0.000733 -0.000679 6 C -0.011749 -0.025086 0.000770 0.000266 7 H 0.001485 0.000597 0.000040 -0.000008 8 H -0.003202 0.000274 -0.000009 -0.000001 9 C -0.048168 0.439003 -0.051909 -0.046128 10 H 0.001766 -0.036385 0.001816 -0.001281 11 C 0.396510 -0.094951 0.001704 0.002413 12 H -0.020397 0.002327 0.000002 -0.000045 13 H 0.446071 0.001614 0.001363 0.000006 14 C 0.001614 5.331012 0.400051 0.390932 15 H 0.001363 0.400051 0.454792 -0.018876 16 H 0.000006 0.390932 -0.018876 0.444761 Mulliken atomic charges: 1 1 C -0.243848 2 H 0.216622 3 C -0.414888 4 H 0.198052 5 H 0.196780 6 C -0.426913 7 H 0.229582 8 H 0.205897 9 C -0.255125 10 H 0.221348 11 C -0.432056 12 H 0.228288 13 H 0.235579 14 C -0.426554 15 H 0.229962 16 H 0.237274 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027226 2 H 0.000000 3 C -0.020057 4 H 0.000000 5 H 0.000000 6 C 0.008566 7 H 0.000000 8 H 0.000000 9 C -0.033777 10 H 0.000000 11 C 0.031812 12 H 0.000000 13 H 0.000000 14 C 0.040682 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.168696 2 H 0.021165 3 C 0.174824 4 H -0.028810 5 H -0.048457 6 C -0.147320 7 H 0.061087 8 H 0.081452 9 C -0.157824 10 H 0.029902 11 C 0.082735 12 H 0.033504 13 H 0.017260 14 C -0.059728 15 H 0.036199 16 H 0.072707 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.147531 2 H 0.000000 3 C 0.097558 4 H 0.000000 5 H 0.000000 6 C -0.004781 7 H 0.000000 8 H 0.000000 9 C -0.127922 10 H 0.000000 11 C 0.133499 12 H 0.000000 13 H 0.000000 14 C 0.049178 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.1584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3454 Y= 0.1764 Z= -0.1174 Tot= 0.4052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2238 YY= -42.4841 ZZ= -36.8434 XY= -5.2267 XZ= 1.4507 YZ= 2.3122 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2933 YY= -2.9670 ZZ= 2.6737 XY= -5.2267 XZ= 1.4507 YZ= 2.3122 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9792 YYY= 4.6864 ZZZ= -0.6109 XYY= 1.3770 XXY= -2.0826 XXZ= 0.7351 XZZ= 0.7877 YZZ= 0.2353 YYZ= -0.9843 XYZ= -0.3218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.7459 YYYY= -335.7775 ZZZZ= -90.8020 XXXY= -24.0613 XXXZ= 8.6783 YYYX= -20.5769 YYYZ= 12.3959 ZZZX= 2.9706 ZZZY= 4.7613 XXYY= -122.6904 XXZZ= -77.4265 YYZZ= -68.9997 XXYZ= 3.3616 YYXZ= 2.3371 ZZXY= -2.2115 N-N= 2.308167225711D+02 E-N=-9.996885673964D+02 KE= 2.311001774039D+02 Exact polarizability: 81.008 -4.216 69.554 -2.495 -0.389 52.626 Approx polarizability: 76.004 -7.192 68.984 0.608 0.824 48.522 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040930954 -0.014621336 0.042592222 2 1 0.003928361 -0.000624030 0.000803195 3 6 -0.059831163 0.049312895 0.022626010 4 1 0.029977874 0.008572046 -0.026630007 5 1 0.009118124 -0.036532077 -0.013902266 6 6 0.024037907 -0.035634807 -0.039341791 7 1 -0.003403703 0.006665617 0.031470625 8 1 -0.019969762 0.012864930 0.030826791 9 6 0.015368598 -0.001666153 -0.056141440 10 1 0.000339195 -0.000148319 0.000991971 11 6 -0.029082202 0.007343935 0.001672542 12 1 -0.005213937 -0.003355637 -0.000054655 13 1 0.000319822 0.003216914 -0.011329104 14 6 -0.010532167 -0.000571202 0.050298802 15 1 0.001355138 0.004381432 -0.017321715 16 1 0.002656962 0.000795792 -0.016561180 ------------------------------------------------------------------- Cartesian Forces: Max 0.059831163 RMS 0.023808210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036575852 RMS 0.012487563 Search for a saddle point. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04518 0.00834 0.01318 0.01723 0.02012 Eigenvalues --- 0.02020 0.02194 0.02375 0.02597 0.02687 Eigenvalues --- 0.02802 0.03083 0.03611 0.04012 0.05467 Eigenvalues --- 0.06859 0.10275 0.11317 0.12261 0.12498 Eigenvalues --- 0.12831 0.13607 0.14169 0.15500 0.15655 Eigenvalues --- 0.16209 0.17714 0.18633 0.25618 0.27609 Eigenvalues --- 0.30893 0.34419 0.36138 0.38426 0.38924 Eigenvalues --- 0.39115 0.39274 0.39936 0.43102 0.48057 Eigenvalues --- 0.53457 0.588971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00077 -0.10860 0.11503 -0.00047 0.16707 R6 R7 R8 R9 R10 1 -0.00915 -0.00285 -0.02244 0.20532 0.44431 R11 R12 R13 R14 R15 1 0.12595 0.15370 0.10996 -0.00187 -0.00475 R16 R17 R18 R19 R20 1 -0.11377 -0.35688 -0.25081 -0.06434 0.04701 R21 R22 R23 R24 R25 1 -0.08117 -0.12411 -0.00037 0.11993 -0.14810 R26 R27 R28 R29 A1 1 0.01520 0.00712 -0.00641 -0.00303 0.00016 A2 A3 A4 A5 A6 1 -0.03397 0.04195 0.02438 0.07048 0.03002 A7 A8 A9 A10 A11 1 0.01872 0.00592 0.06257 -0.00925 0.04148 A12 A13 A14 A15 A16 1 -0.03287 -0.01150 -0.03571 0.00827 0.01926 A17 A18 D1 D2 D3 1 0.01924 -0.04724 -0.11445 0.06663 -0.04070 D4 D5 D6 D7 D8 1 0.14038 0.14225 -0.14438 0.06470 -0.22194 D9 D10 D11 D12 D13 1 -0.18577 0.09265 -0.16770 0.11072 0.13727 D14 D15 D16 1 -0.23147 0.11816 -0.25058 RFO step: Lambda0=2.264735981D-03 Lambda=-5.44149874D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.03761880 RMS(Int)= 0.00137595 Iteration 2 RMS(Cart)= 0.00132533 RMS(Int)= 0.00064616 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00064616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03254 0.00062 0.00000 -0.00026 -0.00026 2.03228 R2 2.55091 0.03658 0.00000 0.01744 0.01724 2.56814 R3 2.60429 -0.02008 0.00000 -0.00456 -0.00466 2.59964 R4 5.12195 0.00726 0.00000 0.04485 0.04519 5.16714 R5 4.95666 0.00846 0.00000 0.03538 0.03554 4.99220 R6 4.83294 0.00579 0.00000 0.04076 0.04086 4.87381 R7 2.14722 -0.03589 0.00000 -0.04624 -0.04624 2.10097 R8 2.15940 -0.03504 0.00000 -0.04873 -0.04871 2.11069 R9 5.09695 -0.00552 0.00000 0.00155 0.00156 5.09850 R10 4.13110 -0.01025 0.00000 -0.00895 -0.00905 4.12205 R11 4.51106 -0.00021 0.00000 0.00517 0.00511 4.51617 R12 4.46833 0.00621 0.00000 0.05877 0.05835 4.52667 R13 4.92564 -0.00800 0.00000 -0.03932 -0.03935 4.88629 R14 2.00714 -0.00104 0.00000 0.00025 0.00036 2.00750 R15 2.10832 -0.03098 0.00000 -0.03778 -0.03752 2.07080 R16 4.82576 0.01449 0.00000 0.03326 0.03362 4.85939 R17 4.15740 -0.00313 0.00000 -0.06654 -0.06606 4.09134 R18 4.94391 -0.00697 0.00000 -0.05407 -0.05423 4.88968 R19 4.64063 -0.00204 0.00000 -0.01872 -0.01845 4.62218 R20 4.37595 0.01413 0.00000 0.08928 0.08961 4.46556 R21 4.12764 0.01647 0.00000 0.04438 0.04395 4.17159 R22 4.16524 0.01540 0.00000 0.07057 0.06973 4.23497 R23 2.03254 -0.00010 0.00000 -0.00012 -0.00012 2.03241 R24 2.61771 -0.02893 0.00000 -0.00870 -0.00905 2.60866 R25 2.62217 -0.00441 0.00000 -0.00982 -0.00983 2.61234 R26 2.04218 -0.00226 0.00000 -0.00265 -0.00256 2.03961 R27 2.02760 -0.00102 0.00000 0.00011 -0.00002 2.02759 R28 2.03031 -0.00407 0.00000 -0.00317 -0.00316 2.02715 R29 2.02751 -0.00314 0.00000 -0.00305 -0.00287 2.02464 A1 2.04432 0.00968 0.00000 0.01462 0.01448 2.05879 A2 2.07847 -0.00027 0.00000 -0.00108 -0.00126 2.07721 A3 2.15377 -0.01000 0.00000 -0.01613 -0.01604 2.13774 A4 2.08795 0.00682 0.00000 0.00683 0.00642 2.09437 A5 2.07668 -0.00388 0.00000 0.00060 0.00017 2.07685 A6 1.87115 0.00617 0.00000 0.03265 0.03213 1.90327 A7 2.14728 -0.00864 0.00000 -0.01050 -0.01304 2.13424 A8 2.07516 0.01356 0.00000 0.02854 0.02621 2.10136 A9 2.00270 -0.00018 0.00000 0.02319 0.02097 2.02367 A10 2.06048 0.00309 0.00000 0.00622 0.00595 2.06643 A11 2.05696 0.00396 0.00000 0.00782 0.00754 2.06451 A12 2.16508 -0.00721 0.00000 -0.01534 -0.01541 2.14967 A13 2.11232 -0.00006 0.00000 -0.00138 -0.00236 2.10996 A14 2.12042 -0.00287 0.00000 -0.00989 -0.01083 2.10959 A15 2.03875 0.00067 0.00000 -0.00032 -0.00130 2.03745 A16 2.11488 -0.00187 0.00000 -0.00544 -0.00598 2.10890 A17 2.11967 0.00190 0.00000 0.00552 0.00500 2.12467 A18 2.04829 0.00046 0.00000 0.00136 0.00091 2.04920 D1 0.50104 -0.01403 0.00000 -0.06073 -0.06096 0.44008 D2 2.85313 0.00082 0.00000 0.00704 0.00705 2.86018 D3 -2.76538 -0.01944 0.00000 -0.08493 -0.08497 -2.85035 D4 -0.41329 -0.00459 0.00000 -0.01717 -0.01696 -0.43025 D5 2.99185 0.00093 0.00000 0.04364 0.04416 3.03601 D6 0.22885 -0.01412 0.00000 -0.09098 -0.09171 0.13714 D7 -0.02260 0.00579 0.00000 0.06726 0.06737 0.04476 D8 -2.78560 -0.00926 0.00000 -0.06736 -0.06850 -2.85410 D9 -0.10507 -0.00712 0.00000 -0.04493 -0.04475 -0.14982 D10 -3.07774 0.00904 0.00000 0.03825 0.03812 -3.03961 D11 3.07662 -0.00209 0.00000 -0.00617 -0.00636 3.07025 D12 0.10395 0.01406 0.00000 0.07701 0.07652 0.18046 D13 -3.13076 -0.00837 0.00000 -0.02774 -0.02787 3.12456 D14 -0.01805 0.01208 0.00000 0.03262 0.03278 0.01473 D15 -0.02919 -0.01340 0.00000 -0.06645 -0.06625 -0.09544 D16 3.08352 0.00704 0.00000 -0.00610 -0.00560 3.07792 Item Value Threshold Converged? Maximum Force 0.036576 0.000450 NO RMS Force 0.012488 0.000300 NO Maximum Displacement 0.124426 0.001800 NO RMS Displacement 0.037414 0.001200 NO Predicted change in Energy=-1.887197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123820 -0.497619 -0.457945 2 1 0 0.134862 -1.572964 -0.466303 3 6 0 -1.051759 0.129621 -0.725290 4 1 0 -2.015482 -0.390607 -0.533791 5 1 0 -1.161587 1.209337 -0.461311 6 6 0 1.315548 0.181095 -0.350261 7 1 0 1.375507 1.238651 -0.430988 8 1 0 2.267790 -0.358581 -0.403270 9 6 0 0.587895 1.066393 -2.652273 10 1 0 0.550180 2.139589 -2.592748 11 6 0 1.800124 0.439530 -2.444495 12 1 0 2.712587 1.010390 -2.364151 13 1 0 1.903819 -0.619048 -2.585521 14 6 0 -0.596019 0.378892 -2.843831 15 1 0 -0.603730 -0.690746 -2.924758 16 1 0 -1.533170 0.888025 -2.945892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075434 0.000000 3 C 1.359004 2.091397 0.000000 4 H 2.143320 2.454894 1.111787 0.000000 5 H 2.136816 3.069529 1.116931 1.814996 0.000000 6 C 1.375668 2.117595 2.397382 3.384714 2.684364 7 H 2.140579 3.073374 2.684805 3.763489 2.537444 8 H 2.149169 2.455216 3.370675 4.285380 3.771255 9 C 2.734333 3.456865 2.698012 3.659015 2.807390 10 H 3.419654 4.298525 3.177039 4.150158 2.887652 11 C 2.763082 3.276656 3.344390 4.347271 3.646554 12 H 3.550975 4.113418 4.199038 5.260004 4.320834 13 H 2.776639 2.920660 3.571611 4.429752 4.153550 14 C 2.641759 3.161735 2.181295 2.818384 2.585712 15 H 2.579107 2.714375 2.389852 2.792821 3.160711 16 H 3.294769 3.871325 2.395413 2.772319 2.532678 6 7 8 9 10 6 C 0.000000 7 H 1.062326 0.000000 8 H 1.095822 1.829778 0.000000 9 C 2.571476 2.363072 3.148113 0.000000 10 H 3.074123 2.483155 3.739633 1.075507 0.000000 11 C 2.165044 2.207511 2.241047 1.380445 2.115312 12 H 2.587508 2.361569 2.432484 2.144869 2.450174 13 H 2.445951 2.893470 2.227676 2.139351 3.072860 14 C 3.148190 3.232322 3.834267 1.382391 2.115861 15 H 3.327427 3.722746 3.835866 2.140504 3.074498 16 H 3.918193 3.861098 4.739858 2.148707 2.455905 11 12 13 14 15 11 C 0.000000 12 H 1.079316 0.000000 13 H 1.072953 1.832532 0.000000 14 C 2.429948 3.402315 2.704033 0.000000 15 H 2.699388 3.769098 2.531408 1.072723 0.000000 16 H 3.400499 4.287172 3.770149 1.071394 1.832163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098333 -0.782767 -0.318206 2 1 0 -1.389831 -1.022113 -1.325331 3 6 0 -1.603973 0.348601 0.239671 4 1 0 -2.569779 0.763335 -0.122665 5 1 0 -1.543463 0.479863 1.347210 6 6 0 -0.110534 -1.526237 0.285093 7 1 0 0.283343 -1.277948 1.239949 8 1 0 0.459531 -2.263070 -0.291905 9 6 0 1.060326 0.762637 0.336389 10 1 0 1.299732 0.984421 1.361188 11 6 0 1.630060 -0.352601 -0.244365 12 1 0 2.402213 -0.909082 0.264586 13 1 0 1.493813 -0.560080 -1.288212 14 6 0 0.128417 1.556850 -0.305309 15 1 0 -0.129430 1.381880 -1.331777 16 1 0 -0.341900 2.383897 0.187315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6736231 3.8758472 2.4643186 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 231.3328375861 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) = -231.575341963 A.U. after 13 cycles Convg = 0.5428D-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 0.025840682 -0.010780178 0.036889612 2 1 0.002331540 -0.000370968 0.000572324 3 6 -0.038744127 0.032674466 0.015316818 4 1 0.020144566 0.004805840 -0.019297288 5 1 0.006734542 -0.024253703 -0.010597058 6 6 0.019710694 -0.023943095 -0.037430684 7 1 -0.002067738 0.005803374 0.028824688 8 1 -0.012333894 0.007207814 0.025541007 9 6 0.009120474 0.000428753 -0.049907369 10 1 0.000123350 -0.000107353 0.000897476 11 6 -0.020519276 0.004395173 0.002758764 12 1 -0.004057634 -0.002910254 0.000686671 13 1 0.001146033 0.002817441 -0.009086648 14 6 -0.009544412 0.000155641 0.044949270 15 1 0.000575764 0.003094513 -0.015761866 16 1 0.001539435 0.000982538 -0.014355718 ------------------------------------------------------------------- Cartesian Forces: Max 0.049907369 RMS 0.018432731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023775427 RMS 0.008933918 Search for a saddle point. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04566 0.00852 0.01317 0.01695 0.02005 Eigenvalues --- 0.02023 0.02194 0.02376 0.02600 0.02677 Eigenvalues --- 0.02800 0.03062 0.03612 0.04013 0.05475 Eigenvalues --- 0.06854 0.10285 0.11311 0.12247 0.12488 Eigenvalues --- 0.12802 0.13582 0.14166 0.15491 0.15645 Eigenvalues --- 0.16204 0.17710 0.18628 0.25711 0.27760 Eigenvalues --- 0.30931 0.34463 0.36135 0.38417 0.38925 Eigenvalues --- 0.39115 0.39275 0.39934 0.43090 0.48042 Eigenvalues --- 0.53506 0.588871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00079 -0.10817 0.11504 0.00251 0.16588 R6 R7 R8 R9 R10 1 -0.00640 -0.00066 -0.02042 0.20619 0.44068 R11 R12 R13 R14 R15 1 0.12576 0.15590 0.10841 -0.00130 -0.00293 R16 R17 R18 R19 R20 1 -0.11085 -0.35907 -0.25287 -0.06187 0.05093 R21 R22 R23 R24 R25 1 -0.07884 -0.12065 -0.00038 0.12088 -0.14773 R26 R27 R28 R29 A1 1 0.01580 0.00648 -0.00639 -0.00313 0.00089 A2 A3 A4 A5 A6 1 -0.03316 0.04186 0.02173 0.06759 0.02684 A7 A8 A9 A10 A11 1 0.00922 -0.00333 0.05219 -0.01023 0.04062 A12 A13 A14 A15 A16 1 -0.03171 -0.01814 -0.04200 0.00089 0.02537 A17 A18 D1 D2 D3 1 0.02539 -0.04123 -0.11648 0.06837 -0.04444 D4 D5 D6 D7 D8 1 0.14042 0.14693 -0.15021 0.07129 -0.22585 D9 D10 D11 D12 D13 1 -0.18650 0.09331 -0.16822 0.11159 0.13510 D14 D15 D16 1 -0.22859 0.11469 -0.24900 RFO step: Lambda0=7.351041482D-04 Lambda=-4.09697555D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.03300876 RMS(Int)= 0.00116372 Iteration 2 RMS(Cart)= 0.00101770 RMS(Int)= 0.00068307 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00068307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03228 0.00039 0.00000 -0.00035 -0.00035 2.03193 R2 2.56814 0.02378 0.00000 0.01329 0.01311 2.58126 R3 2.59964 -0.01230 0.00000 -0.00209 -0.00208 2.59755 R4 5.16714 0.00696 0.00000 0.04655 0.04673 5.21387 R5 4.99220 0.00632 0.00000 0.02461 0.02483 5.01703 R6 4.87381 0.00579 0.00000 0.04793 0.04805 4.92186 R7 2.10097 -0.02303 0.00000 -0.02792 -0.02792 2.07306 R8 2.11069 -0.02257 0.00000 -0.02990 -0.02985 2.08084 R9 5.09850 -0.00406 0.00000 -0.00662 -0.00669 5.09181 R10 4.12205 -0.00886 0.00000 -0.03458 -0.03457 4.08748 R11 4.51617 -0.00052 0.00000 -0.00213 -0.00218 4.51398 R12 4.52667 0.00590 0.00000 0.05077 0.05037 4.57705 R13 4.88629 -0.00735 0.00000 -0.04999 -0.05007 4.83622 R14 2.00750 -0.00028 0.00000 0.00057 0.00065 2.00816 R15 2.07080 -0.01964 0.00000 -0.02325 -0.02295 2.04786 R16 4.85939 0.01093 0.00000 0.03313 0.03347 4.89286 R17 4.09134 -0.00345 0.00000 -0.05800 -0.05753 4.03381 R18 4.88968 -0.00591 0.00000 -0.04780 -0.04783 4.84185 R19 4.62218 -0.00159 0.00000 -0.01871 -0.01860 4.60358 R20 4.46556 0.01328 0.00000 0.09793 0.09817 4.56373 R21 4.17159 0.01242 0.00000 0.04540 0.04510 4.21669 R22 4.23497 0.01323 0.00000 0.08131 0.08049 4.31546 R23 2.03241 -0.00006 0.00000 -0.00011 -0.00011 2.03231 R24 2.60866 -0.01784 0.00000 -0.00430 -0.00466 2.60401 R25 2.61234 -0.00234 0.00000 -0.00351 -0.00353 2.60881 R26 2.03961 -0.00156 0.00000 -0.00189 -0.00187 2.03774 R27 2.02759 -0.00073 0.00000 0.00018 0.00013 2.02771 R28 2.02715 -0.00255 0.00000 -0.00191 -0.00190 2.02525 R29 2.02464 -0.00196 0.00000 -0.00154 -0.00136 2.02328 A1 2.05879 0.00644 0.00000 0.01049 0.01029 2.06909 A2 2.07721 -0.00014 0.00000 -0.00095 -0.00120 2.07601 A3 2.13774 -0.00692 0.00000 -0.01338 -0.01331 2.12443 A4 2.09437 0.00431 0.00000 0.00226 0.00202 2.09639 A5 2.07685 -0.00279 0.00000 -0.00048 -0.00074 2.07611 A6 1.90327 0.00512 0.00000 0.02625 0.02595 1.92923 A7 2.13424 -0.00653 0.00000 -0.00901 -0.01174 2.12250 A8 2.10136 0.00936 0.00000 0.01722 0.01454 2.11591 A9 2.02367 0.00025 0.00000 0.01939 0.01692 2.04059 A10 2.06643 0.00212 0.00000 0.00439 0.00414 2.07057 A11 2.06451 0.00249 0.00000 0.00416 0.00390 2.06841 A12 2.14967 -0.00493 0.00000 -0.01128 -0.01148 2.13819 A13 2.10996 -0.00032 0.00000 -0.00332 -0.00405 2.10591 A14 2.10959 -0.00226 0.00000 -0.00828 -0.00899 2.10060 A15 2.03745 -0.00011 0.00000 -0.00350 -0.00425 2.03320 A16 2.10890 -0.00178 0.00000 -0.00594 -0.00699 2.10191 A17 2.12467 0.00110 0.00000 0.00113 0.00008 2.12475 A18 2.04920 0.00022 0.00000 0.00257 0.00162 2.05082 D1 0.44008 -0.01121 0.00000 -0.04992 -0.05008 0.39000 D2 2.86018 0.00069 0.00000 0.00233 0.00225 2.86243 D3 -2.85035 -0.01602 0.00000 -0.07999 -0.07997 -2.93032 D4 -0.43025 -0.00411 0.00000 -0.02774 -0.02763 -0.45789 D5 3.03601 0.00251 0.00000 0.04841 0.04876 3.08477 D6 0.13714 -0.01296 0.00000 -0.09214 -0.09270 0.04444 D7 0.04476 0.00683 0.00000 0.07787 0.07783 0.12259 D8 -2.85410 -0.00864 0.00000 -0.06268 -0.06364 -2.91774 D9 -0.14982 -0.00573 0.00000 -0.03727 -0.03707 -0.18690 D10 -3.03961 0.00700 0.00000 0.03457 0.03450 -3.00511 D11 3.07025 -0.00094 0.00000 0.00401 0.00396 3.07421 D12 0.18046 0.01180 0.00000 0.07585 0.07554 0.25600 D13 3.12456 -0.00727 0.00000 -0.03724 -0.03726 3.08730 D14 0.01473 0.01026 0.00000 0.04836 0.04849 0.06322 D15 -0.09544 -0.01208 0.00000 -0.07847 -0.07823 -0.17367 D16 3.07792 0.00545 0.00000 0.00714 0.00752 3.08544 Item Value Threshold Converged? Maximum Force 0.023775 0.000450 NO RMS Force 0.008934 0.000300 NO Maximum Displacement 0.114203 0.001800 NO RMS Displacement 0.032879 0.001200 NO Predicted change in Energy=-1.453289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142738 -0.504482 -0.446031 2 1 0 0.160822 -1.579497 -0.459395 3 6 0 -1.033510 0.132143 -0.723432 4 1 0 -1.987661 -0.393538 -0.594225 5 1 0 -1.139421 1.195641 -0.458388 6 6 0 1.331571 0.179850 -0.357713 7 1 0 1.367123 1.241356 -0.392480 8 1 0 2.280888 -0.342583 -0.342930 9 6 0 0.577181 1.071893 -2.668353 10 1 0 0.550070 2.145893 -2.619554 11 6 0 1.773243 0.430046 -2.431079 12 1 0 2.694221 0.987752 -2.371499 13 1 0 1.863250 -0.626692 -2.594105 14 6 0 -0.611958 0.389338 -2.829307 15 1 0 -0.615947 -0.677477 -2.931605 16 1 0 -1.542222 0.902319 -2.962732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075250 0.000000 3 C 1.365943 2.103771 0.000000 4 H 2.138427 2.457775 1.097014 0.000000 5 H 2.129437 3.064641 1.101133 1.806503 0.000000 6 C 1.374567 2.115725 2.393665 3.376687 2.673531 7 H 2.133058 3.068688 2.665130 3.737400 2.507827 8 H 2.146748 2.457276 3.369775 4.276244 3.752064 9 C 2.759060 3.476021 2.694471 3.609420 2.801068 10 H 3.451754 4.323925 3.187192 4.121984 2.903102 11 C 2.733551 3.244334 3.298888 4.265762 3.600175 12 H 3.527641 4.082281 4.164633 5.194871 4.289525 13 H 2.754871 2.891899 3.530787 4.345503 4.110744 14 C 2.654897 3.176473 2.162999 2.738804 2.559218 15 H 2.604536 2.743872 2.388696 2.724990 3.146331 16 H 3.339455 3.914902 2.422070 2.736327 2.553434 6 7 8 9 10 6 C 0.000000 7 H 1.062670 0.000000 8 H 1.083678 1.829285 0.000000 9 C 2.589189 2.415021 3.211067 0.000000 10 H 3.097095 2.538824 3.790945 1.075450 0.000000 11 C 2.134601 2.231377 2.283643 1.377980 2.115610 12 H 2.562197 2.396251 2.460838 2.139406 2.449532 13 H 2.436111 2.929658 2.307146 2.131824 3.067949 14 C 3.151184 3.252817 3.884113 1.380522 2.116551 15 H 3.339574 3.749885 3.899365 2.133811 3.070568 16 H 3.945475 3.896849 4.798887 2.146459 2.458034 11 12 13 14 15 11 C 0.000000 12 H 1.078326 0.000000 13 H 1.073020 1.829343 0.000000 14 C 2.418558 3.390945 2.685943 0.000000 15 H 2.680552 3.747521 2.502579 1.071715 0.000000 16 H 3.390871 4.278353 3.751133 1.070674 1.831587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139867 -0.738724 0.315991 2 1 0 1.440323 -0.965286 1.323244 3 6 0 1.566265 0.431497 -0.244872 4 1 0 2.460436 0.934384 0.143720 5 1 0 1.497127 0.555540 -1.336809 6 6 0 0.183380 -1.521871 -0.285047 7 1 0 -0.181731 -1.305814 -1.259358 8 1 0 -0.297734 -2.331701 0.250736 9 6 0 -1.111390 0.719890 -0.329529 10 1 0 -1.381735 0.929709 -1.349079 11 6 0 -1.576518 -0.439682 0.251744 12 1 0 -2.331647 -1.034919 -0.236375 13 1 0 -1.430466 -0.617283 1.299837 14 6 0 -0.203706 1.551011 0.295920 15 1 0 0.049987 1.400256 1.326204 16 1 0 0.188057 2.422391 -0.187363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6477995 3.9255675 2.4746963 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 231.7034832643 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) = -231.589726668 A.U. after 15 cycles Convg = 0.2905D-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 0.016138833 -0.007890672 0.031288005 2 1 0.001213774 -0.000268139 0.000361230 3 6 -0.024987535 0.021231104 0.009243450 4 1 0.013200597 0.002521171 -0.013720489 5 1 0.004768641 -0.015850308 -0.007982755 6 6 0.015335649 -0.016003010 -0.033957578 7 1 -0.000790439 0.004919149 0.025589822 8 1 -0.006886599 0.003995726 0.020821074 9 6 0.004707305 0.001482556 -0.042796927 10 1 0.000039378 -0.000057229 0.000816091 11 6 -0.014211804 0.002302573 0.003109783 12 1 -0.003077060 -0.002489670 0.001106708 13 1 0.001636549 0.002399537 -0.007196798 14 6 -0.007565198 0.000722578 0.039060908 15 1 -0.000291239 0.002255639 -0.013854761 16 1 0.000769147 0.000728996 -0.011887764 ------------------------------------------------------------------- Cartesian Forces: Max 0.042796927 RMS 0.014480731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015647900 RMS 0.006454324 Search for a saddle point. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04598 0.00958 0.01322 0.01689 0.02005 Eigenvalues --- 0.02079 0.02197 0.02379 0.02607 0.02671 Eigenvalues --- 0.02799 0.03054 0.03614 0.04002 0.05488 Eigenvalues --- 0.06838 0.10315 0.11296 0.12202 0.12463 Eigenvalues --- 0.12732 0.13529 0.14157 0.15472 0.15620 Eigenvalues --- 0.16186 0.17703 0.18615 0.25752 0.27847 Eigenvalues --- 0.30922 0.34526 0.36126 0.38387 0.38924 Eigenvalues --- 0.39114 0.39275 0.39928 0.43065 0.48007 Eigenvalues --- 0.53606 0.589151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00082 -0.10792 0.11500 0.00515 0.16487 R6 R7 R8 R9 R10 1 -0.00276 -0.00004 -0.02002 0.20759 0.43735 R11 R12 R13 R14 R15 1 0.12567 0.15740 0.10558 -0.00078 -0.00206 R16 R17 R18 R19 R20 1 -0.10774 -0.36133 -0.25484 -0.06044 0.05606 R21 R22 R23 R24 R25 1 -0.07596 -0.11682 -0.00038 0.12174 -0.14733 R26 R27 R28 R29 A1 1 0.01616 0.00606 -0.00630 -0.00291 0.00177 A2 A3 A4 A5 A6 1 -0.03203 0.04159 0.01944 0.06541 0.02468 A7 A8 A9 A10 A11 1 -0.00155 -0.01382 0.04063 -0.01101 0.03989 A12 A13 A14 A15 A16 1 -0.03109 -0.02409 -0.04764 -0.00575 0.03394 A17 A18 D1 D2 D3 1 0.03399 -0.03284 -0.11815 0.06957 -0.04810 D4 D5 D6 D7 D8 1 0.13963 0.15134 -0.15554 0.07762 -0.22926 D9 D10 D11 D12 D13 1 -0.18678 0.09416 -0.16769 0.11325 0.13266 D14 D15 D16 1 -0.22482 0.11028 -0.24721 RFO step: Lambda0=1.673731589D-04 Lambda=-3.05427354D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.02896454 RMS(Int)= 0.00105127 Iteration 2 RMS(Cart)= 0.00082321 RMS(Int)= 0.00071628 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00071628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03193 0.00028 0.00000 -0.00023 -0.00023 2.03170 R2 2.58126 0.01565 0.00000 0.01162 0.01151 2.59277 R3 2.59755 -0.00671 0.00000 0.00054 0.00061 2.59817 R4 5.21387 0.00617 0.00000 0.04583 0.04587 5.25973 R5 5.01703 0.00455 0.00000 0.01545 0.01564 5.03267 R6 4.92186 0.00550 0.00000 0.05356 0.05367 4.97553 R7 2.07306 -0.01431 0.00000 -0.01531 -0.01531 2.05775 R8 2.08084 -0.01409 0.00000 -0.01696 -0.01692 2.06392 R9 5.09181 -0.00269 0.00000 -0.01044 -0.01054 5.08127 R10 4.08748 -0.00749 0.00000 -0.05101 -0.05093 4.03655 R11 4.51398 -0.00057 0.00000 -0.00543 -0.00547 4.50851 R12 4.57705 0.00486 0.00000 0.04058 0.04028 4.61733 R13 4.83622 -0.00657 0.00000 -0.05784 -0.05792 4.77830 R14 2.00816 0.00038 0.00000 0.00143 0.00148 2.00964 R15 2.04786 -0.01171 0.00000 -0.01202 -0.01175 2.03610 R16 4.89286 0.00803 0.00000 0.03044 0.03071 4.92357 R17 4.03381 -0.00343 0.00000 -0.05018 -0.04978 3.98403 R18 4.84185 -0.00487 0.00000 -0.04237 -0.04234 4.79951 R19 4.60358 -0.00120 0.00000 -0.01584 -0.01583 4.58775 R20 4.56373 0.01194 0.00000 0.10400 0.10414 4.66786 R21 4.21669 0.00937 0.00000 0.04868 0.04851 4.26520 R22 4.31546 0.01091 0.00000 0.08466 0.08403 4.39949 R23 2.03231 -0.00002 0.00000 -0.00008 -0.00008 2.03222 R24 2.60401 -0.01023 0.00000 -0.00067 -0.00095 2.60306 R25 2.60881 -0.00114 0.00000 0.00066 0.00064 2.60945 R26 2.03774 -0.00106 0.00000 -0.00145 -0.00146 2.03628 R27 2.02771 -0.00055 0.00000 0.00029 0.00028 2.02800 R28 2.02525 -0.00155 0.00000 -0.00096 -0.00096 2.02429 R29 2.02328 -0.00103 0.00000 -0.00021 -0.00007 2.02321 A1 2.06909 0.00401 0.00000 0.00634 0.00612 2.07521 A2 2.07601 -0.00013 0.00000 -0.00117 -0.00143 2.07458 A3 2.12443 -0.00451 0.00000 -0.01033 -0.01032 2.11411 A4 2.09639 0.00263 0.00000 -0.00035 -0.00046 2.09592 A5 2.07611 -0.00193 0.00000 -0.00128 -0.00142 2.07470 A6 1.92923 0.00391 0.00000 0.01988 0.01974 1.94897 A7 2.12250 -0.00490 0.00000 -0.00835 -0.01115 2.11135 A8 2.11591 0.00610 0.00000 0.00766 0.00479 2.12069 A9 2.04059 0.00001 0.00000 0.01249 0.00982 2.05041 A10 2.07057 0.00133 0.00000 0.00249 0.00226 2.07283 A11 2.06841 0.00145 0.00000 0.00159 0.00133 2.06974 A12 2.13819 -0.00323 0.00000 -0.00840 -0.00870 2.12949 A13 2.10591 -0.00040 0.00000 -0.00419 -0.00472 2.10119 A14 2.10060 -0.00164 0.00000 -0.00617 -0.00670 2.09390 A15 2.03320 -0.00065 0.00000 -0.00649 -0.00707 2.02613 A16 2.10191 -0.00157 0.00000 -0.00632 -0.00776 2.09415 A17 2.12475 0.00038 0.00000 -0.00337 -0.00482 2.11992 A18 2.05082 -0.00024 0.00000 -0.00013 -0.00152 2.04930 D1 0.39000 -0.00848 0.00000 -0.03751 -0.03761 0.35239 D2 2.86243 0.00045 0.00000 -0.00052 -0.00062 2.86181 D3 -2.93032 -0.01254 0.00000 -0.07105 -0.07101 -3.00133 D4 -0.45789 -0.00362 0.00000 -0.03406 -0.03401 -0.49190 D5 3.08477 0.00334 0.00000 0.05290 0.05303 3.13780 D6 0.04444 -0.01132 0.00000 -0.09011 -0.09040 -0.04596 D7 0.12259 0.00701 0.00000 0.08583 0.08567 0.20826 D8 -2.91774 -0.00765 0.00000 -0.05718 -0.05776 -2.97550 D9 -0.18690 -0.00442 0.00000 -0.03071 -0.03054 -0.21743 D10 -3.00511 0.00541 0.00000 0.03134 0.03131 -2.97380 D11 3.07421 -0.00017 0.00000 0.01194 0.01198 3.08619 D12 0.25600 0.00966 0.00000 0.07399 0.07382 0.32982 D13 3.08730 -0.00607 0.00000 -0.04229 -0.04219 3.04511 D14 0.06322 0.00863 0.00000 0.05836 0.05837 0.12159 D15 -0.17367 -0.01032 0.00000 -0.08482 -0.08457 -0.25824 D16 3.08544 0.00438 0.00000 0.01583 0.01600 3.10143 Item Value Threshold Converged? Maximum Force 0.015648 0.000450 NO RMS Force 0.006454 0.000300 NO Maximum Displacement 0.104068 0.001800 NO RMS Displacement 0.028911 0.001200 NO Predicted change in Energy=-1.116275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158911 -0.509522 -0.433100 2 1 0 0.180883 -1.584313 -0.448652 3 6 0 -1.016934 0.133982 -0.725956 4 1 0 -1.964281 -0.397028 -0.646611 5 1 0 -1.121856 1.187936 -0.459439 6 6 0 1.347843 0.177748 -0.366574 7 1 0 1.365330 1.240970 -0.352806 8 1 0 2.291611 -0.336083 -0.287860 9 6 0 0.566794 1.075434 -2.684428 10 1 0 0.547181 2.149956 -2.645504 11 6 0 1.751648 0.424117 -2.421081 12 1 0 2.677820 0.973239 -2.378759 13 1 0 1.835935 -0.630103 -2.603321 14 6 0 -0.629265 0.396867 -2.810017 15 1 0 -0.630468 -0.666422 -2.940012 16 1 0 -1.550766 0.915180 -2.978708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075128 0.000000 3 C 1.372033 2.112865 0.000000 4 H 2.136864 2.459789 1.088914 0.000000 5 H 2.126599 3.063105 1.092181 1.804668 0.000000 6 C 1.374891 2.115039 2.392329 3.373270 2.669928 7 H 2.127467 3.065016 2.653270 3.722320 2.490035 8 H 2.144665 2.457460 3.370365 4.271421 3.742169 9 C 2.783332 3.495980 2.688892 3.567518 2.795491 10 H 3.481137 4.348000 3.193004 4.097578 2.913769 11 C 2.713036 3.223596 3.259245 4.198947 3.562090 12 H 3.511278 4.062152 4.133681 5.140727 4.262326 13 H 2.745325 2.879638 3.499599 4.280734 4.080444 14 C 2.663174 3.187077 2.136049 2.663242 2.528567 15 H 2.632935 2.776273 2.385801 2.666705 3.135817 16 H 3.381256 3.955661 2.443387 2.707685 2.570034 6 7 8 9 10 6 C 0.000000 7 H 1.063455 0.000000 8 H 1.077459 1.830112 0.000000 9 C 2.605442 2.470127 3.272754 0.000000 10 H 3.118363 2.598479 3.844725 1.075406 0.000000 11 C 2.108259 2.257046 2.328110 1.377478 2.116513 12 H 2.539790 2.428744 2.497066 2.135488 2.448559 13 H 2.427734 2.964321 2.378119 2.127476 3.064538 14 C 3.150774 3.275485 3.928105 1.380863 2.117643 15 H 3.353940 3.783515 3.959998 2.129042 3.066852 16 H 3.971017 3.937654 4.854913 2.143907 2.457047 11 12 13 14 15 11 C 0.000000 12 H 1.077553 0.000000 13 H 1.073170 1.824802 0.000000 14 C 2.412626 3.384524 2.678545 0.000000 15 H 2.670776 3.734737 2.489543 1.071207 0.000000 16 H 3.384971 4.271328 3.741465 1.070639 1.830276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190279 -0.676780 0.311187 2 1 0 1.505866 -0.885738 1.317488 3 6 0 1.516637 0.532660 -0.248472 4 1 0 2.336126 1.120698 0.161873 5 1 0 1.438144 0.650979 -1.331384 6 6 0 0.273288 -1.510888 -0.283552 7 1 0 -0.064681 -1.333648 -1.276174 8 1 0 -0.100641 -2.386983 0.219988 9 6 0 -1.168305 0.659076 -0.320877 10 1 0 -1.468674 0.852079 -1.335286 11 6 0 -1.518824 -0.541052 0.257291 12 1 0 -2.244262 -1.182524 -0.215333 13 1 0 -1.367379 -0.694152 1.308632 14 6 0 -0.291581 1.535909 0.286824 15 1 0 -0.046440 1.416002 1.322688 16 1 0 0.002981 2.449740 -0.186900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6294715 3.9648920 2.4813682 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 231.9263445599 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) = -231.600757983 A.U. after 13 cycles Convg = 0.7032D-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 0.009911917 -0.005500836 0.025437489 2 1 0.000466717 -0.000214559 0.000198418 3 6 -0.016405851 0.013843357 0.004665383 4 1 0.008962777 0.001489170 -0.009380992 5 1 0.003248942 -0.010875432 -0.006053671 6 6 0.011425615 -0.010934079 -0.028705805 7 1 0.000309913 0.003950182 0.021779306 8 1 -0.003764298 0.002559886 0.016250255 9 6 0.002136188 0.001729646 -0.035124359 10 1 0.000043797 -0.000003392 0.000719434 11 6 -0.009774886 0.001039669 0.002756933 12 1 -0.002254105 -0.001990038 0.001289154 13 1 0.001706581 0.001976517 -0.005495755 14 6 -0.005160124 0.000994831 0.032501228 15 1 -0.001025244 0.001612326 -0.011662254 16 1 0.000172060 0.000322751 -0.009174765 ------------------------------------------------------------------- Cartesian Forces: Max 0.035124359 RMS 0.011314703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010230614 RMS 0.004711495 Search for a saddle point. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04593 0.01057 0.01332 0.01690 0.02002 Eigenvalues --- 0.02176 0.02224 0.02386 0.02611 0.02672 Eigenvalues --- 0.02797 0.03076 0.03615 0.03982 0.05498 Eigenvalues --- 0.06811 0.10338 0.11274 0.12130 0.12426 Eigenvalues --- 0.12635 0.13457 0.14140 0.15448 0.15588 Eigenvalues --- 0.16154 0.17693 0.18594 0.25746 0.27840 Eigenvalues --- 0.30789 0.34522 0.36110 0.38329 0.38915 Eigenvalues --- 0.39105 0.39272 0.39919 0.43028 0.47968 Eigenvalues --- 0.53655 0.589341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00084 -0.10809 0.11446 0.00618 0.16401 R6 R7 R8 R9 R10 1 -0.00020 -0.00023 -0.02040 0.20898 0.43560 R11 R12 R13 R14 R15 1 0.12569 0.15778 0.10395 -0.00055 -0.00210 R16 R17 R18 R19 R20 1 -0.10538 -0.36283 -0.25603 -0.06023 0.05881 R21 R22 R23 R24 R25 1 -0.07463 -0.11493 -0.00037 0.12213 -0.14687 R26 R27 R28 R29 A1 1 0.01636 0.00588 -0.00617 -0.00252 0.00285 A2 A3 A4 A5 A6 1 -0.03069 0.04121 0.01771 0.06392 0.02307 A7 A8 A9 A10 A11 1 -0.01333 -0.02547 0.02794 -0.01160 0.03926 A12 A13 A14 A15 A16 1 -0.03083 -0.02930 -0.05271 -0.01131 0.04392 A17 A18 D1 D2 D3 1 0.04417 -0.02260 -0.11888 0.07034 -0.05008 D4 D5 D6 D7 D8 1 0.13914 0.15367 -0.15799 0.08091 -0.23075 D9 D10 D11 D12 D13 1 -0.18626 0.09450 -0.16703 0.11372 0.13091 D14 D15 D16 1 -0.22190 0.10719 -0.24563 RFO step: Lambda0=3.391056511D-05 Lambda=-2.18206066D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.02590225 RMS(Int)= 0.00100252 Iteration 2 RMS(Cart)= 0.00073586 RMS(Int)= 0.00073562 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00073562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03170 0.00022 0.00000 -0.00003 -0.00003 2.03167 R2 2.59277 0.01019 0.00000 0.01048 0.01043 2.60320 R3 2.59817 -0.00320 0.00000 0.00286 0.00294 2.60111 R4 5.25973 0.00510 0.00000 0.04481 0.04476 5.30449 R5 5.03267 0.00303 0.00000 0.00891 0.00901 5.04168 R6 4.97553 0.00489 0.00000 0.05836 0.05846 5.03398 R7 2.05775 -0.00921 0.00000 -0.01024 -0.01024 2.04751 R8 2.06392 -0.00916 0.00000 -0.01233 -0.01229 2.05163 R9 5.08127 -0.00158 0.00000 -0.01000 -0.01010 5.07117 R10 4.03655 -0.00607 0.00000 -0.05822 -0.05808 3.97846 R11 4.50851 -0.00042 0.00000 -0.00472 -0.00479 4.50373 R12 4.61733 0.00352 0.00000 0.02813 0.02796 4.64529 R13 4.77830 -0.00571 0.00000 -0.06416 -0.06422 4.71408 R14 2.00964 0.00077 0.00000 0.00236 0.00240 2.01204 R15 2.03610 -0.00696 0.00000 -0.00621 -0.00600 2.03010 R16 4.92357 0.00573 0.00000 0.02819 0.02840 4.95197 R17 3.98403 -0.00299 0.00000 -0.04514 -0.04479 3.93924 R18 4.79951 -0.00383 0.00000 -0.04000 -0.03995 4.75955 R19 4.58775 -0.00090 0.00000 -0.01380 -0.01382 4.57394 R20 4.66786 0.01023 0.00000 0.11143 0.11148 4.77935 R21 4.26520 0.00702 0.00000 0.05272 0.05260 4.31780 R22 4.39949 0.00853 0.00000 0.08237 0.08193 4.48142 R23 2.03222 0.00002 0.00000 -0.00003 -0.00003 2.03219 R24 2.60306 -0.00565 0.00000 0.00181 0.00162 2.60467 R25 2.60945 -0.00039 0.00000 0.00283 0.00283 2.61228 R26 2.03628 -0.00068 0.00000 -0.00109 -0.00112 2.03516 R27 2.02800 -0.00043 0.00000 0.00034 0.00035 2.02835 R28 2.02429 -0.00085 0.00000 -0.00005 -0.00004 2.02425 R29 2.02321 -0.00027 0.00000 0.00120 0.00129 2.02450 A1 2.07521 0.00226 0.00000 0.00242 0.00222 2.07743 A2 2.07458 -0.00012 0.00000 -0.00160 -0.00184 2.07274 A3 2.11411 -0.00274 0.00000 -0.00718 -0.00724 2.10687 A4 2.09592 0.00143 0.00000 -0.00242 -0.00246 2.09347 A5 2.07470 -0.00125 0.00000 -0.00132 -0.00139 2.07331 A6 1.94897 0.00277 0.00000 0.01484 0.01479 1.96376 A7 2.11135 -0.00359 0.00000 -0.00844 -0.01130 2.10005 A8 2.12069 0.00367 0.00000 -0.00037 -0.00334 2.11736 A9 2.05041 -0.00052 0.00000 0.00381 0.00098 2.05139 A10 2.07283 0.00076 0.00000 0.00086 0.00063 2.07346 A11 2.06974 0.00082 0.00000 0.00008 -0.00018 2.06957 A12 2.12949 -0.00208 0.00000 -0.00712 -0.00749 2.12200 A13 2.10119 -0.00037 0.00000 -0.00455 -0.00495 2.09624 A14 2.09390 -0.00117 0.00000 -0.00501 -0.00543 2.08847 A15 2.02613 -0.00084 0.00000 -0.00826 -0.00871 2.01742 A16 2.09415 -0.00123 0.00000 -0.00625 -0.00782 2.08633 A17 2.11992 -0.00014 0.00000 -0.00715 -0.00870 2.11122 A18 2.04930 -0.00076 0.00000 -0.00575 -0.00731 2.04199 D1 0.35239 -0.00594 0.00000 -0.02600 -0.02606 0.32632 D2 2.86181 0.00012 0.00000 -0.00166 -0.00175 2.86006 D3 -3.00133 -0.00920 0.00000 -0.06066 -0.06062 -3.06195 D4 -0.49190 -0.00315 0.00000 -0.03632 -0.03631 -0.52821 D5 3.13780 0.00346 0.00000 0.05793 0.05785 -3.08754 D6 -0.04596 -0.00925 0.00000 -0.08594 -0.08595 -0.13191 D7 0.20826 0.00645 0.00000 0.09209 0.09183 0.30008 D8 -2.97550 -0.00626 0.00000 -0.05177 -0.05197 -3.02748 D9 -0.21743 -0.00324 0.00000 -0.02672 -0.02657 -0.24400 D10 -2.97380 0.00404 0.00000 0.02823 0.02820 -2.94560 D11 3.08619 0.00035 0.00000 0.01789 0.01797 3.10416 D12 0.32982 0.00763 0.00000 0.07284 0.07274 0.40256 D13 3.04511 -0.00477 0.00000 -0.04369 -0.04350 3.00161 D14 0.12159 0.00694 0.00000 0.06100 0.06087 0.18246 D15 -0.25824 -0.00836 0.00000 -0.08815 -0.08787 -0.34611 D16 3.10143 0.00335 0.00000 0.01654 0.01650 3.11793 Item Value Threshold Converged? Maximum Force 0.010231 0.000450 NO RMS Force 0.004711 0.000300 NO Maximum Displacement 0.094036 0.001800 NO RMS Displacement 0.025889 0.001200 NO Predicted change in Energy=-8.384560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172442 -0.512250 -0.419971 2 1 0 0.195643 -1.587003 -0.435237 3 6 0 -1.002802 0.135461 -0.731293 4 1 0 -1.943387 -0.400742 -0.689449 5 1 0 -1.109044 1.182654 -0.465227 6 6 0 1.364073 0.175340 -0.377021 7 1 0 1.369459 1.238031 -0.311467 8 1 0 2.298826 -0.335563 -0.238099 9 6 0 0.557146 1.077505 -2.701203 10 1 0 0.542697 2.152348 -2.670090 11 6 0 1.734298 0.420642 -2.413718 12 1 0 2.663365 0.964574 -2.385138 13 1 0 1.818479 -0.630565 -2.613643 14 6 0 -0.645898 0.402291 -2.788903 15 1 0 -0.646596 -0.656608 -2.950688 16 1 0 -1.558313 0.925844 -2.991682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075111 0.000000 3 C 1.377552 2.119151 0.000000 4 H 2.135833 2.459123 1.083497 0.000000 5 H 2.125312 3.061716 1.085675 1.803759 0.000000 6 C 1.376448 2.115294 2.393574 3.371761 2.671848 7 H 2.123231 3.061696 2.649441 3.715293 2.483886 8 H 2.141450 2.455269 3.371328 4.266654 3.737666 9 C 2.807016 3.516374 2.683548 3.533417 2.790490 10 H 3.507166 4.370099 3.196144 4.076987 2.920613 11 C 2.699020 3.211305 3.225461 4.144048 3.530137 12 H 3.499656 4.049977 4.106509 5.095254 4.238477 13 H 2.745112 2.879900 3.477020 4.231664 4.058798 14 C 2.667940 3.194562 2.105312 2.595390 2.494582 15 H 2.663868 2.811138 2.383269 2.619224 3.126380 16 H 3.417210 3.990761 2.458182 2.684845 2.578908 6 7 8 9 10 6 C 0.000000 7 H 1.064725 0.000000 8 H 1.074283 1.829017 0.000000 9 C 2.620468 2.529122 3.331230 0.000000 10 H 3.137098 2.661318 3.897213 1.075390 0.000000 11 C 2.084555 2.284882 2.371467 1.378334 2.117651 12 H 2.518647 2.459488 2.536341 2.132794 2.447291 13 H 2.420422 2.998880 2.441510 2.125119 3.061929 14 C 3.147802 3.301183 3.965152 1.382360 2.118861 15 H 3.370265 3.823561 4.017054 2.125649 3.063232 16 H 3.992499 3.981565 4.904171 2.140688 2.453972 11 12 13 14 15 11 C 0.000000 12 H 1.076961 0.000000 13 H 1.073356 1.819482 0.000000 14 C 2.409653 3.380888 2.677809 0.000000 15 H 2.667857 3.728796 2.488147 1.071187 0.000000 16 H 3.380911 4.265203 3.737385 1.071321 1.826763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249829 -0.586291 0.304534 2 1 0 1.585975 -0.769243 1.309222 3 6 0 1.448867 0.658619 -0.250654 4 1 0 2.183384 1.330487 0.177180 5 1 0 1.358878 0.771745 -1.326663 6 6 0 0.389477 -1.487542 -0.280404 7 1 0 0.079739 -1.357152 -1.290701 8 1 0 0.147066 -2.418826 0.197123 9 6 0 -1.232542 0.570357 -0.311371 10 1 0 -1.561531 0.737580 -1.321454 11 6 0 -1.447699 -0.664836 0.261175 12 1 0 -2.124846 -1.363624 -0.200359 13 1 0 -1.293797 -0.795722 1.315346 14 6 0 -0.404038 1.507011 0.277846 15 1 0 -0.171370 1.424865 1.320228 16 1 0 -0.226855 2.455984 -0.186682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179607 3.9946715 2.4848284 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 232.0531145471 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) = -231.609031388 A.U. after 13 cycles Convg = 0.9801D-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 0.005717084 -0.003594895 0.019278071 2 1 0.000012855 -0.000177303 0.000084748 3 6 -0.010232380 0.008590283 0.001291848 4 1 0.005728901 0.000786159 -0.005906735 5 1 0.002031432 -0.007093555 -0.004335311 6 6 0.007592571 -0.007353157 -0.022038739 7 1 0.001149087 0.003018707 0.017387908 8 1 -0.001687901 0.001819980 0.011697739 9 6 0.000772216 0.001589869 -0.026996034 10 1 0.000084892 0.000044722 0.000576530 11 6 -0.006383666 0.000329959 0.002072039 12 1 -0.001566008 -0.001457670 0.001247521 13 1 0.001501759 0.001516317 -0.003907350 14 6 -0.003034127 0.000962649 0.025130518 15 1 -0.001455123 0.001071765 -0.009202551 16 1 -0.000231590 -0.000053829 -0.006380201 ------------------------------------------------------------------- Cartesian Forces: Max 0.026996034 RMS 0.008374027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008212111 RMS 0.003298502 Search for a saddle point. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04570 0.01112 0.01340 0.01667 0.01994 Eigenvalues --- 0.02188 0.02316 0.02405 0.02627 0.02672 Eigenvalues --- 0.02792 0.03124 0.03611 0.03963 0.05500 Eigenvalues --- 0.06771 0.10331 0.11237 0.12034 0.12373 Eigenvalues --- 0.12524 0.13375 0.14110 0.15418 0.15552 Eigenvalues --- 0.16109 0.17680 0.18565 0.25741 0.27837 Eigenvalues --- 0.30618 0.34494 0.36085 0.38250 0.38897 Eigenvalues --- 0.39091 0.39268 0.39909 0.42980 0.47929 Eigenvalues --- 0.53683 0.589241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00087 -0.10856 0.11370 0.00585 0.16351 R6 R7 R8 R9 R10 1 0.00101 -0.00037 -0.02070 0.21088 0.43581 R11 R12 R13 R14 R15 1 0.12595 0.15743 0.10440 -0.00038 -0.00221 R16 R17 R18 R19 R20 1 -0.10384 -0.36308 -0.25592 -0.06000 0.05860 R21 R22 R23 R24 R25 1 -0.07465 -0.11549 -0.00036 0.12248 -0.14636 R26 R27 R28 R29 A1 1 0.01646 0.00585 -0.00597 -0.00201 0.00396 A2 A3 A4 A5 A6 1 -0.02918 0.04090 0.01662 0.06307 0.02198 A7 A8 A9 A10 A11 1 -0.02556 -0.03740 0.01418 -0.01210 0.03869 A12 A13 A14 A15 A16 1 -0.03067 -0.03383 -0.05715 -0.01613 0.05455 A17 A18 D1 D2 D3 1 0.05506 -0.01149 -0.11888 0.07115 -0.05041 D4 D5 D6 D7 D8 1 0.13961 0.15350 -0.15707 0.08065 -0.22992 D9 D10 D11 D12 D13 1 -0.18495 0.09431 -0.16663 0.11263 0.12988 D14 D15 D16 1 -0.21997 0.10580 -0.24405 RFO step: Lambda0=1.101471336D-05 Lambda=-1.40481383D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.02372064 RMS(Int)= 0.00095817 Iteration 2 RMS(Cart)= 0.00068526 RMS(Int)= 0.00072037 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00072036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03167 0.00018 0.00000 0.00019 0.00019 2.03185 R2 2.60320 0.00634 0.00000 0.00919 0.00920 2.61240 R3 2.60111 -0.00102 0.00000 0.00516 0.00525 2.60636 R4 5.30449 0.00389 0.00000 0.04396 0.04383 5.34832 R5 5.04168 0.00180 0.00000 0.00501 0.00499 5.04667 R6 5.03398 0.00404 0.00000 0.06392 0.06402 5.09800 R7 2.04751 -0.00559 0.00000 -0.00649 -0.00649 2.04103 R8 2.05163 -0.00560 0.00000 -0.00889 -0.00888 2.04275 R9 5.07117 -0.00073 0.00000 -0.00768 -0.00776 5.06341 R10 3.97846 -0.00464 0.00000 -0.05951 -0.05933 3.91913 R11 4.50373 -0.00024 0.00000 -0.00141 -0.00153 4.50219 R12 4.64529 0.00215 0.00000 0.01351 0.01345 4.65874 R13 4.71408 -0.00458 0.00000 -0.06713 -0.06715 4.64692 R14 2.01204 0.00099 0.00000 0.00346 0.00351 2.01555 R15 2.03010 -0.00376 0.00000 -0.00197 -0.00183 2.02827 R16 4.95197 0.00388 0.00000 0.02746 0.02759 4.97956 R17 3.93924 -0.00230 0.00000 -0.04291 -0.04260 3.89664 R18 4.75955 -0.00280 0.00000 -0.04034 -0.04029 4.71926 R19 4.57394 -0.00064 0.00000 -0.01334 -0.01336 4.56058 R20 4.77935 0.00821 0.00000 0.12261 0.12263 4.90198 R21 4.31780 0.00505 0.00000 0.05721 0.05709 4.37489 R22 4.48142 0.00616 0.00000 0.07456 0.07430 4.55572 R23 2.03219 0.00006 0.00000 0.00005 0.00005 2.03224 R24 2.60467 -0.00284 0.00000 0.00410 0.00400 2.60867 R25 2.61228 0.00018 0.00000 0.00390 0.00391 2.61620 R26 2.03516 -0.00042 0.00000 -0.00083 -0.00086 2.03430 R27 2.02835 -0.00031 0.00000 0.00039 0.00040 2.02875 R28 2.02425 -0.00035 0.00000 0.00090 0.00094 2.02519 R29 2.02450 0.00025 0.00000 0.00240 0.00244 2.02694 A1 2.07743 0.00103 0.00000 -0.00114 -0.00131 2.07611 A2 2.07274 -0.00007 0.00000 -0.00207 -0.00226 2.07048 A3 2.10687 -0.00149 0.00000 -0.00425 -0.00442 2.10245 A4 2.09347 0.00060 0.00000 -0.00412 -0.00413 2.08933 A5 2.07331 -0.00071 0.00000 -0.00076 -0.00078 2.07253 A6 1.96376 0.00181 0.00000 0.01058 0.01057 1.97433 A7 2.10005 -0.00245 0.00000 -0.00855 -0.01138 2.08867 A8 2.11736 0.00202 0.00000 -0.00693 -0.00982 2.10754 A9 2.05139 -0.00109 0.00000 -0.00667 -0.00958 2.04180 A10 2.07346 0.00033 0.00000 -0.00086 -0.00113 2.07233 A11 2.06957 0.00042 0.00000 -0.00086 -0.00114 2.06843 A12 2.12200 -0.00126 0.00000 -0.00669 -0.00715 2.11484 A13 2.09624 -0.00030 0.00000 -0.00501 -0.00533 2.09091 A14 2.08847 -0.00077 0.00000 -0.00450 -0.00486 2.08362 A15 2.01742 -0.00079 0.00000 -0.00924 -0.00963 2.00779 A16 2.08633 -0.00085 0.00000 -0.00548 -0.00693 2.07939 A17 2.11122 -0.00037 0.00000 -0.00959 -0.01097 2.10025 A18 2.04199 -0.00112 0.00000 -0.01232 -0.01379 2.02820 D1 0.32632 -0.00374 0.00000 -0.01498 -0.01501 0.31131 D2 2.86006 -0.00008 0.00000 -0.00119 -0.00123 2.85883 D3 -3.06195 -0.00618 0.00000 -0.04982 -0.04980 -3.11174 D4 -0.52821 -0.00253 0.00000 -0.03603 -0.03602 -0.56422 D5 -3.08754 0.00305 0.00000 0.06333 0.06305 -3.02448 D6 -0.13191 -0.00683 0.00000 -0.07912 -0.07888 -0.21079 D7 0.30008 0.00534 0.00000 0.09795 0.09760 0.39768 D8 -3.02748 -0.00454 0.00000 -0.04450 -0.04433 -3.07181 D9 -0.24400 -0.00220 0.00000 -0.02513 -0.02501 -0.26902 D10 -2.94560 0.00280 0.00000 0.02535 0.02530 -2.92031 D11 3.10416 0.00063 0.00000 0.02223 0.02232 3.12648 D12 0.40256 0.00564 0.00000 0.07271 0.07263 0.47519 D13 3.00161 -0.00346 0.00000 -0.04325 -0.04301 2.95860 D14 0.18246 0.00513 0.00000 0.05724 0.05701 0.23948 D15 -0.34611 -0.00630 0.00000 -0.09050 -0.09024 -0.43634 D16 3.11793 0.00230 0.00000 0.00998 0.00979 3.12772 Item Value Threshold Converged? Maximum Force 0.008212 0.000450 NO RMS Force 0.003299 0.000300 NO Maximum Displacement 0.083637 0.001800 NO RMS Displacement 0.023742 0.001200 NO Predicted change in Energy=-5.817244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183584 -0.512495 -0.407200 2 1 0 0.205829 -1.587393 -0.420465 3 6 0 -0.991027 0.136692 -0.738760 4 1 0 -1.925140 -0.405253 -0.722473 5 1 0 -1.100680 1.179524 -0.476100 6 6 0 1.380202 0.173090 -0.388757 7 1 0 1.379792 1.232726 -0.267209 8 1 0 2.303226 -0.339077 -0.194542 9 6 0 0.548340 1.078202 -2.719498 10 1 0 0.537270 2.153252 -2.693709 11 6 0 1.720374 0.418878 -2.407609 12 1 0 2.650449 0.960631 -2.389477 13 1 0 1.809003 -0.628871 -2.624211 14 6 0 -0.660873 0.405851 -2.768458 15 1 0 -0.664595 -0.647729 -2.964570 16 1 0 -1.565367 0.933930 -2.999789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075210 0.000000 3 C 1.382420 2.122792 0.000000 4 H 2.134857 2.455543 1.080064 0.000000 5 H 2.125325 3.060374 1.080977 1.803317 0.000000 6 C 1.379225 2.116473 2.397196 3.372111 2.678677 7 H 2.120449 3.058553 2.654134 3.716560 2.489821 8 H 2.137330 2.451206 3.372630 4.261710 3.737914 9 C 2.830210 3.536703 2.679444 3.508113 2.786103 10 H 3.529791 4.389751 3.197504 4.061426 2.923836 11 C 2.689018 3.204327 3.196307 4.099835 3.502521 12 H 3.490694 4.042969 4.082167 5.057723 4.216621 13 H 2.751485 2.888845 3.461384 4.196479 4.043628 14 C 2.670581 3.199572 2.073915 2.538172 2.459046 15 H 2.697747 2.848346 2.382458 2.583557 3.117933 16 H 3.445648 4.018347 2.465300 2.666273 2.577839 6 7 8 9 10 6 C 0.000000 7 H 1.066584 0.000000 8 H 1.073317 1.824438 0.000000 9 C 2.635067 2.594015 3.385810 0.000000 10 H 3.153471 2.728574 3.946662 1.075416 0.000000 11 C 2.062012 2.315093 2.410784 1.380451 2.118877 12 H 2.497325 2.488499 2.574402 2.131103 2.445492 13 H 2.413352 3.034011 2.496303 2.124252 3.059794 14 C 3.143746 3.332309 3.995728 1.384431 2.120034 15 H 3.389654 3.871871 4.071398 2.123703 3.059958 16 H 4.009082 4.028677 4.945298 2.137086 2.449799 11 12 13 14 15 11 C 0.000000 12 H 1.076506 0.000000 13 H 1.073569 1.813739 0.000000 14 C 2.408468 3.378796 2.681742 0.000000 15 H 2.671317 3.729219 2.496975 1.071683 0.000000 16 H 3.378173 4.259848 3.737617 1.072610 1.820515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314324 -0.456956 0.296588 2 1 0 1.674150 -0.601564 1.299430 3 6 0 1.352446 0.811521 -0.251681 4 1 0 1.985882 1.566714 0.189886 5 1 0 1.247326 0.918564 -1.322196 6 6 0 0.537986 -1.442949 -0.275581 7 1 0 0.261820 -1.367834 -1.303050 8 1 0 0.454682 -2.410413 0.181676 9 6 0 -1.301198 0.443931 -0.301354 10 1 0 -1.655992 0.573064 -1.308313 11 6 0 -1.350581 -0.814725 0.263440 12 1 0 -1.954044 -1.581704 -0.190919 13 1 0 -1.196541 -0.924254 1.320239 14 6 0 -0.548650 1.456308 0.269096 15 1 0 -0.333513 1.418834 1.318294 16 1 0 -0.509730 2.425821 -0.188093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6103276 4.0167439 2.4853726 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 232.0949904925 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) = -231.614755687 A.U. after 14 cycles Convg = 0.1811D-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 0.002757996 -0.002133321 0.012921895 2 1 -0.000199056 -0.000139300 0.000022436 3 6 -0.005832501 0.004854548 -0.000658814 4 1 0.003370710 0.000394525 -0.003227642 5 1 0.001110496 -0.004279938 -0.002783107 6 6 0.004199716 -0.004660282 -0.014519300 7 1 0.001589952 0.002189997 0.012415956 8 1 -0.000378853 0.001342277 0.007219183 9 6 0.000138027 0.001218678 -0.018469826 10 1 0.000119562 0.000082584 0.000371839 11 6 -0.003657095 0.000022575 0.001320594 12 1 -0.000970205 -0.000929143 0.000989226 13 1 0.001121576 0.001010000 -0.002416721 14 6 -0.001496228 0.000673708 0.017009115 15 1 -0.001474741 0.000618823 -0.006462745 16 1 -0.000399355 -0.000265730 -0.003732087 ------------------------------------------------------------------- Cartesian Forces: Max 0.018469826 RMS 0.005536725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005954152 RMS 0.002093143 Search for a saddle point. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04534 0.01143 0.01349 0.01631 0.01982 Eigenvalues --- 0.02188 0.02348 0.02444 0.02656 0.02683 Eigenvalues --- 0.02791 0.03200 0.03605 0.03946 0.05490 Eigenvalues --- 0.06723 0.10290 0.11181 0.11923 0.12287 Eigenvalues --- 0.12422 0.13286 0.14064 0.15376 0.15520 Eigenvalues --- 0.16050 0.17666 0.18527 0.25736 0.27836 Eigenvalues --- 0.30428 0.34455 0.36055 0.38162 0.38864 Eigenvalues --- 0.39075 0.39263 0.39896 0.42917 0.47886 Eigenvalues --- 0.53701 0.588881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00089 -0.10931 0.11267 0.00454 0.16353 R6 R7 R8 R9 R10 1 0.00082 -0.00057 -0.02104 0.21319 0.43752 R11 R12 R13 R14 R15 1 0.12638 0.15707 0.10657 -0.00022 -0.00242 R16 R17 R18 R19 R20 1 -0.10289 -0.36235 -0.25470 -0.05964 0.05580 R21 R22 R23 R24 R25 1 -0.07607 -0.11793 -0.00035 0.12276 -0.14577 R26 R27 R28 R29 A1 1 0.01651 0.00589 -0.00577 -0.00141 0.00516 A2 A3 A4 A5 A6 1 -0.02756 0.04061 0.01608 0.06276 0.02148 A7 A8 A9 A10 A11 1 -0.03765 -0.04887 0.00007 -0.01257 0.03813 A12 A13 A14 A15 A16 1 -0.03043 -0.03787 -0.06113 -0.02043 0.06502 A17 A18 D1 D2 D3 1 0.06576 -0.00018 -0.11869 0.07195 -0.04985 D4 D5 D6 D7 D8 1 0.14079 0.15085 -0.15340 0.07709 -0.22716 D9 D10 D11 D12 D13 1 -0.18299 0.09373 -0.16660 0.11012 0.12928 D14 D15 D16 1 -0.21865 0.10579 -0.24215 RFO step: Lambda0=7.868729911D-06 Lambda=-7.30182492D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.02262606 RMS(Int)= 0.00086879 Iteration 2 RMS(Cart)= 0.00062665 RMS(Int)= 0.00063358 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00063358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03185 0.00013 0.00000 0.00040 0.00040 2.03225 R2 2.61240 0.00353 0.00000 0.00765 0.00772 2.62011 R3 2.60636 0.00027 0.00000 0.00750 0.00759 2.61394 R4 5.34832 0.00261 0.00000 0.04311 0.04292 5.39124 R5 5.04667 0.00089 0.00000 0.00374 0.00363 5.05029 R6 5.09800 0.00295 0.00000 0.07029 0.07042 5.16842 R7 2.04103 -0.00316 0.00000 -0.00439 -0.00439 2.03664 R8 2.04275 -0.00317 0.00000 -0.00710 -0.00713 2.03562 R9 5.06341 -0.00019 0.00000 -0.00507 -0.00512 5.05830 R10 3.91913 -0.00314 0.00000 -0.05602 -0.05582 3.86331 R11 4.50219 -0.00008 0.00000 0.00413 0.00393 4.50612 R12 4.65874 0.00099 0.00000 -0.00253 -0.00249 4.65625 R13 4.64692 -0.00319 0.00000 -0.06660 -0.06656 4.58036 R14 2.01555 0.00111 0.00000 0.00496 0.00504 2.02060 R15 2.02827 -0.00166 0.00000 0.00123 0.00129 2.02957 R16 4.97956 0.00241 0.00000 0.02965 0.02966 5.00922 R17 3.89664 -0.00147 0.00000 -0.04142 -0.04114 3.85550 R18 4.71926 -0.00177 0.00000 -0.04087 -0.04083 4.67843 R19 4.56058 -0.00044 0.00000 -0.01455 -0.01454 4.54604 R20 4.90198 0.00595 0.00000 0.13932 0.13935 5.04133 R21 4.37489 0.00328 0.00000 0.06222 0.06205 4.43694 R22 4.55572 0.00381 0.00000 0.05857 0.05847 4.61419 R23 2.03224 0.00009 0.00000 0.00018 0.00018 2.03243 R24 2.60867 -0.00116 0.00000 0.00639 0.00639 2.61506 R25 2.61620 0.00059 0.00000 0.00430 0.00432 2.62052 R26 2.03430 -0.00026 0.00000 -0.00066 -0.00068 2.03362 R27 2.02875 -0.00017 0.00000 0.00046 0.00045 2.02920 R28 2.02519 -0.00004 0.00000 0.00185 0.00192 2.02711 R29 2.02694 0.00047 0.00000 0.00309 0.00307 2.03001 A1 2.07611 0.00026 0.00000 -0.00414 -0.00428 2.07183 A2 2.07048 -0.00001 0.00000 -0.00269 -0.00283 2.06766 A3 2.10245 -0.00065 0.00000 -0.00174 -0.00201 2.10043 A4 2.08933 0.00009 0.00000 -0.00535 -0.00536 2.08398 A5 2.07253 -0.00032 0.00000 0.00012 0.00013 2.07266 A6 1.97433 0.00104 0.00000 0.00727 0.00727 1.98160 A7 2.08867 -0.00140 0.00000 -0.00759 -0.01009 2.07857 A8 2.10754 0.00107 0.00000 -0.01127 -0.01374 2.09380 A9 2.04180 -0.00144 0.00000 -0.01842 -0.02110 2.02071 A10 2.07233 0.00002 0.00000 -0.00286 -0.00314 2.06919 A11 2.06843 0.00016 0.00000 -0.00171 -0.00199 2.06643 A12 2.11484 -0.00062 0.00000 -0.00637 -0.00694 2.10791 A13 2.09091 -0.00020 0.00000 -0.00569 -0.00598 2.08494 A14 2.08362 -0.00043 0.00000 -0.00435 -0.00465 2.07896 A15 2.00779 -0.00062 0.00000 -0.00977 -0.01012 1.99768 A16 2.07939 -0.00045 0.00000 -0.00353 -0.00469 2.07471 A17 2.10025 -0.00035 0.00000 -0.01042 -0.01142 2.08884 A18 2.02820 -0.00115 0.00000 -0.01798 -0.01913 2.00907 D1 0.31131 -0.00198 0.00000 -0.00446 -0.00447 0.30684 D2 2.85883 -0.00015 0.00000 0.00168 0.00169 2.86053 D3 -3.11174 -0.00362 0.00000 -0.03943 -0.03942 3.13202 D4 -0.56422 -0.00180 0.00000 -0.03330 -0.03326 -0.59748 D5 -3.02448 0.00221 0.00000 0.06782 0.06743 -2.95705 D6 -0.21079 -0.00428 0.00000 -0.06681 -0.06638 -0.27717 D7 0.39768 0.00381 0.00000 0.10292 0.10253 0.50021 D8 -3.07181 -0.00268 0.00000 -0.03172 -0.03128 -3.10309 D9 -0.26902 -0.00129 0.00000 -0.02477 -0.02466 -0.29368 D10 -2.92031 0.00171 0.00000 0.02287 0.02280 -2.89751 D11 3.12648 0.00068 0.00000 0.02487 0.02497 -3.13174 D12 0.47519 0.00367 0.00000 0.07251 0.07243 0.54762 D13 2.95860 -0.00220 0.00000 -0.04219 -0.04198 2.91662 D14 0.23948 0.00327 0.00000 0.04716 0.04691 0.28639 D15 -0.43634 -0.00418 0.00000 -0.09188 -0.09169 -0.52804 D16 3.12772 0.00129 0.00000 -0.00253 -0.00280 3.12492 Item Value Threshold Converged? Maximum Force 0.005954 0.000450 NO RMS Force 0.002093 0.000300 NO Maximum Displacement 0.093075 0.001800 NO RMS Displacement 0.022679 0.001200 NO Predicted change in Energy=-3.411541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192202 -0.510212 -0.394935 2 1 0 0.211788 -1.585395 -0.406184 3 6 0 -0.981429 0.138232 -0.747788 4 1 0 -1.909496 -0.409692 -0.746979 5 1 0 -1.095760 1.178409 -0.492184 6 6 0 1.395912 0.171261 -0.400231 7 1 0 1.397678 1.224862 -0.217955 8 1 0 2.306147 -0.345791 -0.160220 9 6 0 0.540156 1.077132 -2.739810 10 1 0 0.530756 2.152376 -2.717639 11 6 0 1.709210 0.418704 -2.401030 12 1 0 2.638348 0.961551 -2.390453 13 1 0 1.806846 -0.625260 -2.632691 14 6 0 -0.673881 0.407072 -2.750938 15 1 0 -0.685282 -0.640364 -2.982089 16 1 0 -1.572809 0.939074 -3.001700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075420 0.000000 3 C 1.386504 2.123993 0.000000 4 H 2.133348 2.449135 1.077742 0.000000 5 H 2.125969 3.058707 1.077206 1.802540 0.000000 6 C 1.383239 2.118495 2.402839 3.373938 2.689095 7 H 2.120135 3.056028 2.668640 3.726799 2.508902 8 H 2.133281 2.446110 3.374563 4.256761 3.742507 9 C 2.852924 3.555655 2.676735 3.490389 2.781780 10 H 3.549500 4.406302 3.197468 4.050003 2.923494 11 C 2.681159 3.199702 3.170397 4.064130 3.476881 12 H 3.483074 4.038867 4.059433 5.026350 4.194522 13 H 2.761859 2.902310 3.451125 4.172958 4.032384 14 C 2.672501 3.201906 2.044376 2.491927 2.423822 15 H 2.735011 2.886712 2.384537 2.558833 3.110635 16 H 3.465677 4.036636 2.463981 2.648829 2.565644 6 7 8 9 10 6 C 0.000000 7 H 1.069253 0.000000 8 H 1.074000 1.815379 0.000000 9 C 2.650765 2.667756 3.434781 0.000000 10 H 3.169179 2.803614 3.991646 1.075513 0.000000 11 C 2.040240 2.347926 2.441724 1.383831 2.120050 12 H 2.475720 2.515620 2.606422 2.130216 2.442756 13 H 2.405659 3.069417 2.537818 2.124646 3.057922 14 C 3.140935 3.372853 4.019849 1.386719 2.120931 15 H 3.414102 3.931695 4.122907 2.123721 3.057463 16 H 4.021254 4.081017 4.977066 2.133604 2.444950 11 12 13 14 15 11 C 0.000000 12 H 1.076147 0.000000 13 H 1.073807 1.807773 0.000000 14 C 2.408671 3.377611 2.689554 0.000000 15 H 2.681948 3.736667 2.516547 1.072698 0.000000 16 H 3.376868 4.255346 3.742376 1.074234 1.811825 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374171 -0.276683 0.287993 2 1 0 1.755617 -0.365894 1.289526 3 6 0 1.211465 0.989792 -0.252344 4 1 0 1.718420 1.826833 0.199193 5 1 0 1.086450 1.086429 -1.317898 6 6 0 0.723748 -1.362971 -0.269033 7 1 0 0.492022 -1.351033 -1.312806 8 1 0 0.825903 -2.335242 0.175634 9 6 0 -1.365809 0.267928 -0.290871 10 1 0 -1.741113 0.343983 -1.295904 11 6 0 -1.210150 -0.990343 0.263668 12 1 0 -1.705677 -1.832450 -0.187329 13 1 0 -1.057453 -1.079288 1.322835 14 6 0 -0.730510 1.370088 0.261060 15 1 0 -0.540414 1.383565 1.316694 16 1 0 -0.851243 2.336228 -0.192786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6035757 4.0323941 2.4829968 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 232.0528291037 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) = -231.618101389 A.U. after 14 cycles Convg = 0.2918D-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 0.000726295 -0.000975823 0.006595915 2 1 -0.000221141 -0.000089408 0.000021209 3 6 -0.002517276 0.001964636 -0.001204434 4 1 0.001541828 0.000151877 -0.001262410 5 1 0.000430330 -0.001933547 -0.001311121 6 6 0.001576433 -0.002484911 -0.006921426 7 1 0.001406086 0.001428181 0.006915165 8 1 0.000243780 0.000794053 0.003099356 9 6 -0.000064374 0.000705843 -0.009701253 10 1 0.000113498 0.000100090 0.000124297 11 6 -0.001447697 0.000030791 0.000586963 12 1 -0.000430123 -0.000424841 0.000548693 13 1 0.000633493 0.000457583 -0.001055083 14 6 -0.000655132 0.000244126 0.008551035 15 1 -0.001018541 0.000259383 -0.003449751 16 1 -0.000317459 -0.000228033 -0.001537155 ------------------------------------------------------------------- Cartesian Forces: Max 0.009701253 RMS 0.002790021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003429166 RMS 0.001031487 Search for a saddle point. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04491 0.01160 0.01364 0.01578 0.01968 Eigenvalues --- 0.02187 0.02351 0.02453 0.02653 0.02724 Eigenvalues --- 0.02802 0.03290 0.03596 0.03935 0.05475 Eigenvalues --- 0.06668 0.10216 0.11105 0.11801 0.12159 Eigenvalues --- 0.12343 0.13192 0.14003 0.15315 0.15498 Eigenvalues --- 0.15981 0.17653 0.18482 0.25732 0.27834 Eigenvalues --- 0.30241 0.34410 0.36018 0.38082 0.38816 Eigenvalues --- 0.39061 0.39258 0.39884 0.42832 0.47827 Eigenvalues --- 0.53706 0.588381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00090 -0.11034 0.11133 0.00268 0.16412 R6 R7 R8 R9 R10 1 -0.00055 -0.00077 -0.02128 0.21576 0.43991 R11 R12 R13 R14 R15 1 0.12676 0.15729 0.10972 -0.00007 -0.00269 R16 R17 R18 R19 R20 1 -0.10242 -0.36110 -0.25284 -0.05916 0.05123 R21 R22 R23 R24 R25 1 -0.07877 -0.12104 -0.00032 0.12295 -0.14514 R26 R27 R28 R29 A1 1 0.01656 0.00593 -0.00563 -0.00079 0.00652 A2 A3 A4 A5 A6 1 -0.02584 0.04027 0.01595 0.06281 0.02145 A7 A8 A9 A10 A11 1 -0.04884 -0.05905 -0.01300 -0.01298 0.03755 A12 A13 A14 A15 A16 1 -0.02999 -0.04159 -0.06477 -0.02441 0.07434 A17 A18 D1 D2 D3 1 0.07518 0.01048 -0.11866 0.07257 -0.04904 D4 D5 D6 D7 D8 1 0.14219 0.14642 -0.14830 0.07123 -0.22349 D9 D10 D11 D12 D13 1 -0.18055 0.09298 -0.16694 0.10659 0.12886 D14 D15 D16 1 -0.21733 0.10671 -0.23948 RFO step: Lambda0=6.094494457D-06 Lambda=-2.25656867D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.02312700 RMS(Int)= 0.00076213 Iteration 2 RMS(Cart)= 0.00057550 RMS(Int)= 0.00046158 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00046158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03225 0.00009 0.00000 0.00062 0.00062 2.03287 R2 2.62011 0.00144 0.00000 0.00577 0.00587 2.62598 R3 2.61394 0.00077 0.00000 0.00954 0.00963 2.62357 R4 5.39124 0.00134 0.00000 0.04248 0.04224 5.43348 R5 5.05029 0.00029 0.00000 0.00571 0.00557 5.05587 R6 5.16842 0.00165 0.00000 0.07490 0.07502 5.24344 R7 2.03664 -0.00141 0.00000 -0.00291 -0.00291 2.03372 R8 2.03562 -0.00133 0.00000 -0.00529 -0.00535 2.03028 R9 5.05830 0.00008 0.00000 -0.00153 -0.00156 5.05674 R10 3.86331 -0.00161 0.00000 -0.04598 -0.04578 3.81753 R11 4.50612 0.00003 0.00000 0.01194 0.01166 4.51778 R12 4.65625 0.00023 0.00000 -0.01474 -0.01464 4.64161 R13 4.58036 -0.00163 0.00000 -0.05876 -0.05865 4.52171 R14 2.02060 0.00105 0.00000 0.00702 0.00714 2.02774 R15 2.02957 -0.00041 0.00000 0.00335 0.00332 2.03288 R16 5.00922 0.00120 0.00000 0.03644 0.03632 5.04554 R17 3.85550 -0.00064 0.00000 -0.03750 -0.03724 3.81826 R18 4.67843 -0.00073 0.00000 -0.03701 -0.03697 4.64147 R19 4.54604 -0.00030 0.00000 -0.01849 -0.01844 4.52759 R20 5.04133 0.00343 0.00000 0.16304 0.16309 5.20442 R21 4.43694 0.00160 0.00000 0.06808 0.06783 4.50477 R22 4.61419 0.00164 0.00000 0.03284 0.03290 4.64709 R23 2.03243 0.00010 0.00000 0.00043 0.00043 2.03285 R24 2.61506 -0.00021 0.00000 0.00859 0.00867 2.62374 R25 2.62052 0.00073 0.00000 0.00428 0.00431 2.62483 R26 2.03362 -0.00015 0.00000 -0.00046 -0.00048 2.03314 R27 2.02920 0.00000 0.00000 0.00054 0.00051 2.02971 R28 2.02711 0.00007 0.00000 0.00264 0.00275 2.02986 R29 2.03001 0.00038 0.00000 0.00306 0.00299 2.03300 A1 2.07183 -0.00015 0.00000 -0.00677 -0.00688 2.06495 A2 2.06766 0.00003 0.00000 -0.00348 -0.00356 2.06410 A3 2.10043 -0.00013 0.00000 0.00081 0.00046 2.10089 A4 2.08398 -0.00014 0.00000 -0.00600 -0.00600 2.07797 A5 2.07266 -0.00008 0.00000 0.00116 0.00121 2.07387 A6 1.98160 0.00045 0.00000 0.00468 0.00467 1.98628 A7 2.07857 -0.00047 0.00000 -0.00437 -0.00618 2.07239 A8 2.09380 0.00056 0.00000 -0.01241 -0.01404 2.07975 A9 2.02071 -0.00121 0.00000 -0.02848 -0.03044 1.99027 A10 2.06919 -0.00016 0.00000 -0.00500 -0.00525 2.06394 A11 2.06643 -0.00002 0.00000 -0.00269 -0.00292 2.06352 A12 2.10791 -0.00010 0.00000 -0.00519 -0.00583 2.10208 A13 2.08494 -0.00008 0.00000 -0.00639 -0.00664 2.07830 A14 2.07896 -0.00013 0.00000 -0.00420 -0.00444 2.07452 A15 1.99768 -0.00036 0.00000 -0.00985 -0.01016 1.98751 A16 2.07471 -0.00011 0.00000 -0.00033 -0.00111 2.07359 A17 2.08884 -0.00021 0.00000 -0.01004 -0.01059 2.07825 A18 2.00907 -0.00077 0.00000 -0.02055 -0.02126 1.98781 D1 0.30684 -0.00070 0.00000 0.00555 0.00555 0.31239 D2 2.86053 -0.00011 0.00000 0.00679 0.00687 2.86739 D3 3.13202 -0.00157 0.00000 -0.02863 -0.02863 3.10339 D4 -0.59748 -0.00098 0.00000 -0.02740 -0.02732 -0.62480 D5 -2.95705 0.00116 0.00000 0.07133 0.07098 -2.88607 D6 -0.27717 -0.00185 0.00000 -0.04513 -0.04468 -0.32185 D7 0.50021 0.00205 0.00000 0.10602 0.10574 0.60595 D8 -3.10309 -0.00095 0.00000 -0.01044 -0.00992 -3.11301 D9 -0.29368 -0.00049 0.00000 -0.02319 -0.02310 -0.31678 D10 -2.89751 0.00078 0.00000 0.02138 0.02127 -2.87624 D11 -3.13174 0.00052 0.00000 0.02526 0.02537 -3.10637 D12 0.54762 0.00179 0.00000 0.06983 0.06973 0.61735 D13 2.91662 -0.00105 0.00000 -0.04124 -0.04113 2.87549 D14 0.28639 0.00151 0.00000 0.03096 0.03076 0.31715 D15 -0.52804 -0.00208 0.00000 -0.09001 -0.08998 -0.61802 D16 3.12492 0.00048 0.00000 -0.01781 -0.01809 3.10684 Item Value Threshold Converged? Maximum Force 0.003429 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.107835 0.001800 NO RMS Displacement 0.023219 0.001200 NO Predicted change in Energy=-1.225534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197620 -0.505570 -0.383075 2 1 0 0.212853 -1.581153 -0.394168 3 6 0 -0.974233 0.140865 -0.757111 4 1 0 -1.897301 -0.412411 -0.763369 5 1 0 -1.093264 1.180192 -0.512333 6 6 0 1.410559 0.169401 -0.408761 7 1 0 1.425449 1.213306 -0.160892 8 1 0 2.309375 -0.357417 -0.140725 9 6 0 0.532161 1.073824 -2.762320 10 1 0 0.522131 2.149378 -2.745031 11 6 0 1.700586 0.421383 -2.392431 12 1 0 2.626352 0.969539 -2.387229 13 1 0 1.812650 -0.618864 -2.635260 14 6 0 -0.684961 0.404952 -2.738925 15 1 0 -0.708606 -0.636127 -3.002375 16 1 0 -1.580984 0.940660 -2.998822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075748 0.000000 3 C 1.389611 2.122793 0.000000 4 H 2.131195 2.440290 1.076201 0.000000 5 H 2.127176 3.056947 1.074376 1.801632 0.000000 6 C 1.388333 2.121120 2.410269 3.377305 2.702139 7 H 2.124021 3.055128 2.695195 3.747879 2.543328 8 H 2.130773 2.440731 3.377913 4.252861 3.752370 9 C 2.875276 3.571975 2.675911 3.479509 2.777726 10 H 3.568318 4.420303 3.197665 4.042697 2.921261 11 C 2.675006 3.196334 3.147637 4.036563 3.451978 12 H 3.477258 4.037735 4.038341 5.001014 4.170750 13 H 2.773715 2.916820 3.445482 4.160568 4.023400 14 C 2.675449 3.201339 2.020151 2.457778 2.392785 15 H 2.774711 2.923167 2.390708 2.544836 3.106008 16 H 3.478095 4.044950 2.456235 2.632130 2.545167 6 7 8 9 10 6 C 0.000000 7 H 1.073033 0.000000 8 H 1.075755 1.802471 0.000000 9 C 2.669982 2.754061 3.475586 0.000000 10 H 3.188695 2.893094 4.032453 1.075740 0.000000 11 C 2.020534 2.383823 2.459133 1.388421 2.121096 12 H 2.456158 2.541293 2.628320 2.130072 2.438809 13 H 2.395900 3.103107 2.556911 2.126261 3.056248 14 C 3.142667 3.428342 4.037066 1.389001 2.121352 15 H 3.444789 4.006073 4.168325 2.126279 3.056138 16 H 4.031450 4.143287 4.998861 2.130504 2.438955 11 12 13 14 15 11 C 0.000000 12 H 1.075893 0.000000 13 H 1.074076 1.801848 0.000000 14 C 2.410636 3.377462 2.701297 0.000000 15 H 2.700845 3.752135 2.547902 1.074155 0.000000 16 H 3.377286 4.251654 3.752471 1.075819 1.802030 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410546 -0.039237 0.279369 2 1 0 1.802899 -0.053719 1.280910 3 6 0 1.010158 1.179846 -0.254059 4 1 0 1.357991 2.089942 0.203046 5 1 0 0.861140 1.256997 -1.315249 6 6 0 0.942119 -1.229454 -0.260471 7 1 0 0.773122 -1.284806 -1.318665 8 1 0 1.243676 -2.161341 0.184387 9 6 0 -1.408835 0.036031 -0.279769 10 1 0 -1.796338 0.044334 -1.283258 11 6 0 -1.009432 -1.178979 0.260547 12 1 0 -1.356726 -2.091563 -0.191253 13 1 0 -0.857191 -1.249595 1.321431 14 6 0 -0.944136 1.230766 0.255009 15 1 0 -0.789050 1.297389 1.315820 16 1 0 -1.242049 2.158533 -0.200932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5950091 4.0392172 2.4763208 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 231.8847716838 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) = -231.619296457 A.U. after 14 cycles Convg = 0.4078D-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 -0.000406591 0.000004975 0.000659319 2 1 -0.000082221 -0.000014498 0.000060627 3 6 -0.000014304 -0.000187768 -0.000381208 4 1 0.000170931 0.000030447 0.000010941 5 1 -0.000011128 -0.000106412 -0.000038601 6 6 0.000025570 -0.000547156 -0.000275009 7 1 0.000382423 0.000576891 0.001043623 8 1 0.000120727 0.000009402 -0.000127155 9 6 -0.000009261 0.000113038 -0.001037243 10 1 0.000041183 0.000062995 -0.000081884 11 6 0.000148423 0.000196038 -0.000127073 12 1 0.000034561 0.000029237 0.000027842 13 1 0.000098840 -0.000088313 0.000050025 14 6 -0.000318686 -0.000121535 0.000556451 15 1 -0.000122719 0.000014531 -0.000273155 16 1 -0.000057748 0.000028130 -0.000067502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043623 RMS 0.000307358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000606176 RMS 0.000173780 Search for a saddle point. Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04449 0.01166 0.01386 0.01516 0.01954 Eigenvalues --- 0.02185 0.02348 0.02437 0.02643 0.02747 Eigenvalues --- 0.02815 0.03347 0.03589 0.03931 0.05459 Eigenvalues --- 0.06616 0.10115 0.11014 0.11667 0.12025 Eigenvalues --- 0.12272 0.13107 0.13932 0.15240 0.15485 Eigenvalues --- 0.15908 0.17642 0.18431 0.25728 0.27833 Eigenvalues --- 0.30094 0.34364 0.35978 0.38024 0.38760 Eigenvalues --- 0.39051 0.39254 0.39871 0.42710 0.47747 Eigenvalues --- 0.53684 0.587851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00090 -0.11159 0.10972 0.00088 0.16509 R6 R7 R8 R9 R10 1 -0.00210 -0.00093 -0.02143 0.21841 0.44166 R11 R12 R13 R14 R15 1 0.12696 0.15780 0.11235 0.00011 -0.00300 R16 R17 R18 R19 R20 1 -0.10238 -0.36020 -0.25131 -0.05861 0.04705 R21 R22 R23 R24 R25 1 -0.08194 -0.12319 -0.00030 0.12307 -0.14454 R26 R27 R28 R29 A1 1 0.01666 0.00592 -0.00557 -0.00012 0.00807 A2 A3 A4 A5 A6 1 -0.02409 0.03971 0.01607 0.06300 0.02174 A7 A8 A9 A10 A11 1 -0.05843 -0.06735 -0.02352 -0.01333 0.03696 A12 A13 A14 A15 A16 1 -0.02940 -0.04505 -0.06809 -0.02819 0.08156 A17 A18 D1 D2 D3 1 0.08232 0.01931 -0.11883 0.07291 -0.04857 D4 D5 D6 D7 D8 1 0.14317 0.14189 -0.14379 0.06534 -0.22034 D9 D10 D11 D12 D13 1 -0.17807 0.09228 -0.16734 0.10301 0.12829 D14 D15 D16 1 -0.21545 0.10765 -0.23610 RFO step: Lambda0=9.736713369D-07 Lambda=-4.82939686D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00601499 RMS(Int)= 0.00002968 Iteration 2 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00001 0.00000 0.00019 0.00019 2.03306 R2 2.62598 -0.00015 0.00000 -0.00015 -0.00015 2.62584 R3 2.62357 0.00040 0.00000 0.00206 0.00207 2.62564 R4 5.43348 0.00015 0.00000 0.00720 0.00719 5.44067 R5 5.05587 -0.00003 0.00000 0.00328 0.00329 5.05915 R6 5.24344 0.00016 0.00000 0.00775 0.00775 5.25119 R7 2.03372 -0.00016 0.00000 -0.00040 -0.00040 2.03332 R8 2.03028 -0.00004 0.00000 -0.00033 -0.00033 2.02995 R9 5.05674 0.00008 0.00000 0.00279 0.00279 5.05953 R10 3.81753 -0.00011 0.00000 0.00096 0.00096 3.81849 R11 4.51778 0.00004 0.00000 0.00422 0.00421 4.52199 R12 4.64161 0.00002 0.00000 0.00078 0.00079 4.64240 R13 4.52171 -0.00012 0.00000 -0.00121 -0.00120 4.52051 R14 2.02774 0.00061 0.00000 0.00221 0.00221 2.02995 R15 2.03288 0.00006 0.00000 0.00060 0.00060 2.03348 R16 5.04554 0.00014 0.00000 0.01103 0.01102 5.05656 R17 3.81826 0.00006 0.00000 -0.00131 -0.00130 3.81695 R18 4.64147 0.00018 0.00000 0.00064 0.00064 4.64210 R19 4.52759 -0.00017 0.00000 -0.00618 -0.00619 4.52141 R20 5.20442 0.00061 0.00000 0.03770 0.03770 5.24212 R21 4.50477 0.00007 0.00000 0.01381 0.01380 4.51858 R22 4.64709 0.00001 0.00000 -0.00371 -0.00371 4.64338 R23 2.03285 0.00006 0.00000 0.00024 0.00024 2.03310 R24 2.62374 0.00017 0.00000 0.00193 0.00193 2.62567 R25 2.62483 0.00041 0.00000 0.00062 0.00062 2.62545 R26 2.03314 -0.00006 0.00000 0.00012 0.00012 2.03326 R27 2.02971 0.00018 0.00000 0.00026 0.00026 2.02997 R28 2.02986 -0.00001 0.00000 0.00038 0.00039 2.03025 R29 2.03300 0.00007 0.00000 0.00032 0.00032 2.03332 A1 2.06495 -0.00019 0.00000 -0.00200 -0.00200 2.06295 A2 2.06410 0.00001 0.00000 -0.00094 -0.00094 2.06316 A3 2.10089 0.00013 0.00000 0.00186 0.00185 2.10274 A4 2.07797 -0.00010 0.00000 -0.00105 -0.00105 2.07693 A5 2.07387 0.00002 0.00000 0.00081 0.00081 2.07468 A6 1.98628 0.00003 0.00000 0.00034 0.00034 1.98662 A7 2.07239 0.00014 0.00000 0.00201 0.00200 2.07439 A8 2.07975 0.00004 0.00000 -0.00143 -0.00144 2.07832 A9 1.99027 -0.00018 0.00000 -0.00468 -0.00468 1.98558 A10 2.06394 -0.00014 0.00000 -0.00129 -0.00129 2.06265 A11 2.06352 -0.00011 0.00000 -0.00072 -0.00072 2.06280 A12 2.10208 0.00024 0.00000 0.00098 0.00096 2.10304 A13 2.07830 0.00004 0.00000 -0.00095 -0.00095 2.07735 A14 2.07452 0.00008 0.00000 0.00001 0.00001 2.07452 A15 1.98751 -0.00007 0.00000 -0.00124 -0.00124 1.98627 A16 2.07359 0.00007 0.00000 0.00171 0.00170 2.07530 A17 2.07825 -0.00005 0.00000 -0.00111 -0.00111 2.07715 A18 1.98781 -0.00006 0.00000 -0.00197 -0.00197 1.98584 D1 0.31239 0.00007 0.00000 0.00266 0.00266 0.31505 D2 2.86739 -0.00002 0.00000 0.00297 0.00297 2.87036 D3 3.10339 -0.00007 0.00000 -0.00100 -0.00100 3.10239 D4 -0.62480 -0.00016 0.00000 -0.00069 -0.00069 -0.62549 D5 -2.88607 0.00013 0.00000 0.01324 0.01324 -2.87283 D6 -0.32185 0.00007 0.00000 0.00409 0.00410 -0.31775 D7 0.60595 0.00032 0.00000 0.01710 0.01711 0.62306 D8 -3.11301 0.00026 0.00000 0.00796 0.00797 -3.10504 D9 -0.31678 0.00014 0.00000 -0.00030 -0.00030 -0.31707 D10 -2.87624 0.00006 0.00000 0.00413 0.00413 -2.87211 D11 -3.10637 0.00019 0.00000 0.00315 0.00315 -3.10322 D12 0.61735 0.00011 0.00000 0.00757 0.00758 0.62492 D13 2.87549 -0.00005 0.00000 -0.00498 -0.00498 2.87051 D14 0.31715 0.00005 0.00000 -0.00180 -0.00181 0.31535 D15 -0.61802 -0.00011 0.00000 -0.00853 -0.00854 -0.62656 D16 3.10684 -0.00001 0.00000 -0.00536 -0.00537 3.10147 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.024982 0.001800 NO RMS Displacement 0.006019 0.001200 NO Predicted change in Energy=-2.372856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196606 -0.504314 -0.381197 2 1 0 0.209581 -1.580022 -0.393021 3 6 0 -0.974397 0.142366 -0.757173 4 1 0 -1.897246 -0.410870 -0.762328 5 1 0 -1.093218 1.182233 -0.515376 6 6 0 1.412507 0.167526 -0.408083 7 1 0 1.434924 1.209444 -0.147672 8 1 0 2.309994 -0.364640 -0.144932 9 6 0 0.530548 1.072901 -2.766563 10 1 0 0.518882 2.148626 -2.753268 11 6 0 1.700616 0.424674 -2.390668 12 1 0 2.624481 0.976151 -2.385864 13 1 0 1.817773 -0.615422 -2.632361 14 6 0 -0.686311 0.402982 -2.740139 15 1 0 -0.711767 -0.638178 -3.003930 16 1 0 -1.582585 0.938503 -3.000254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389533 2.121563 0.000000 4 H 2.130307 2.437626 1.075986 0.000000 5 H 2.127462 3.056519 1.074201 1.801506 0.000000 6 C 1.389427 2.121599 2.412428 3.378535 2.705513 7 H 2.127189 3.056596 2.704621 3.755872 2.554888 8 H 2.131136 2.439352 3.379219 4.252550 3.756581 9 C 2.879079 3.574174 2.677387 3.480333 2.777843 10 H 3.573328 4.423714 3.199899 4.043827 2.922489 11 C 2.676385 3.198841 3.147014 4.036612 3.449076 12 H 3.479230 4.041928 4.037296 5.000571 4.166831 13 H 2.776377 2.920853 3.447722 4.164160 4.023314 14 C 2.677188 3.200607 2.020660 2.457733 2.392148 15 H 2.778811 2.924517 2.392936 2.545940 3.106816 16 H 3.479469 4.043821 2.456652 2.632135 2.544307 6 7 8 9 10 6 C 0.000000 7 H 1.074201 0.000000 8 H 1.076073 1.800971 0.000000 9 C 2.675814 2.774010 3.479354 0.000000 10 H 3.197376 2.917246 4.040792 1.075870 0.000000 11 C 2.019845 2.391127 2.457171 1.389444 2.121316 12 H 2.456496 2.545383 2.630285 2.130457 2.437874 13 H 2.392626 3.106507 2.548034 2.127297 3.056418 14 C 3.146261 3.445418 4.037597 1.389330 2.121305 15 H 3.449655 4.022462 4.168901 2.127788 3.056731 16 H 4.035385 4.161249 5.000322 2.130259 2.437532 11 12 13 14 15 11 C 0.000000 12 H 1.075954 0.000000 13 H 1.074216 1.801289 0.000000 14 C 2.412472 3.378665 2.705402 0.000000 15 H 2.706535 3.757474 2.556786 1.074360 0.000000 16 H 3.378612 4.251858 3.756656 1.075988 1.801184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412526 -0.005206 0.277949 2 1 0 1.804503 -0.007248 1.279849 3 6 0 0.981613 1.203083 -0.256049 4 1 0 1.308682 2.121139 0.199963 5 1 0 0.828153 1.276050 -1.316725 6 6 0 0.972184 -1.209326 -0.257497 7 1 0 0.816083 -1.278809 -1.318022 8 1 0 1.293260 -2.131381 0.194896 9 6 0 -1.412398 0.004484 -0.277754 10 1 0 -1.803209 0.005013 -1.280132 11 6 0 -0.980854 -1.202855 0.257649 12 1 0 -1.307719 -2.121849 -0.196538 13 1 0 -0.826989 -1.274189 1.318392 14 6 0 -0.973075 1.209604 0.256023 15 1 0 -0.819950 1.282586 1.316908 16 1 0 -1.292791 2.129981 -0.200527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900316 4.0340876 2.4717304 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 231.7539822257 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) = -231.619321581 A.U. after 11 cycles Convg = 0.7524D-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 -0.000138903 0.000162484 -0.000028114 2 1 0.000012080 0.000013873 0.000018076 3 6 0.000305504 -0.000191380 0.000090969 4 1 -0.000004094 0.000004151 -0.000026569 5 1 0.000002692 0.000021496 -0.000003526 6 6 0.000038919 0.000046596 -0.000048969 7 1 -0.000039017 0.000027437 0.000087221 8 1 -0.000117063 -0.000105655 -0.000071728 9 6 -0.000048521 -0.000086674 0.000049855 10 1 -0.000004293 -0.000012737 -0.000028927 11 6 -0.000097839 -0.000001633 0.000002161 12 1 0.000003827 0.000052296 -0.000003934 13 1 -0.000000535 -0.000032692 0.000008612 14 6 -0.000015353 -0.000007216 -0.000100683 15 1 0.000084328 0.000062892 0.000087093 16 1 0.000018268 0.000046761 -0.000031535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305504 RMS 0.000078000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000276113 RMS 0.000059801 Search for a saddle point. Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.04463 0.01149 0.01271 0.01512 0.01950 Eigenvalues --- 0.02183 0.02349 0.02426 0.02646 0.02771 Eigenvalues --- 0.02818 0.03345 0.03580 0.03944 0.05444 Eigenvalues --- 0.06615 0.10103 0.11007 0.11649 0.12017 Eigenvalues --- 0.12261 0.13098 0.13931 0.15235 0.15487 Eigenvalues --- 0.15901 0.17643 0.18423 0.25728 0.27833 Eigenvalues --- 0.30100 0.34358 0.35973 0.38023 0.38761 Eigenvalues --- 0.39050 0.39253 0.39872 0.42671 0.47737 Eigenvalues --- 0.53686 0.587511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00090 -0.11262 0.10945 0.00232 0.16575 R6 R7 R8 R9 R10 1 -0.00139 -0.00089 -0.02130 0.21793 0.44094 R11 R12 R13 R14 R15 1 0.12750 0.15837 0.11184 0.00054 -0.00326 R16 R17 R18 R19 R20 1 -0.09913 -0.36062 -0.25092 -0.06049 0.05895 R21 R22 R23 R24 R25 1 -0.07769 -0.12415 -0.00032 0.12323 -0.14477 R26 R27 R28 R29 A1 1 0.01687 0.00602 -0.00574 -0.00004 0.00801 A2 A3 A4 A5 A6 1 -0.02429 0.03979 0.01622 0.06309 0.02161 A7 A8 A9 A10 A11 1 -0.05908 -0.06983 -0.02376 -0.01342 0.03684 A12 A13 A14 A15 A16 1 -0.02928 -0.04617 -0.06829 -0.02852 0.08106 A17 A18 D1 D2 D3 1 0.08214 0.01995 -0.11774 0.07420 -0.04898 D4 D5 D6 D7 D8 1 0.14297 0.14588 -0.14178 0.07070 -0.21696 D9 D10 D11 D12 D13 1 -0.17738 0.09381 -0.16661 0.10458 0.12682 D14 D15 D16 1 -0.21539 0.10605 -0.23616 RFO step: Lambda0=5.564464026D-08 Lambda=-1.89582225D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165164 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62584 -0.00028 0.00000 -0.00046 -0.00046 2.62538 R3 2.62564 -0.00013 0.00000 -0.00020 -0.00020 2.62544 R4 5.44067 0.00000 0.00000 -0.00016 -0.00016 5.44051 R5 5.05915 0.00000 0.00000 -0.00070 -0.00070 5.05845 R6 5.25119 -0.00006 0.00000 -0.00368 -0.00368 5.24751 R7 2.03332 0.00000 0.00000 0.00003 0.00003 2.03334 R8 2.02995 0.00002 0.00000 0.00017 0.00017 2.03011 R9 5.05953 -0.00009 0.00000 -0.00156 -0.00156 5.05796 R10 3.81849 0.00005 0.00000 -0.00078 -0.00078 3.81771 R11 4.52199 0.00000 0.00000 -0.00163 -0.00163 4.52036 R12 4.64240 0.00009 0.00000 0.00123 0.00123 4.64362 R13 4.52051 -0.00001 0.00000 -0.00002 -0.00002 4.52049 R14 2.02995 0.00003 0.00000 0.00009 0.00009 2.03003 R15 2.03348 -0.00007 0.00000 -0.00024 -0.00024 2.03324 R16 5.05656 0.00000 0.00000 0.00122 0.00122 5.05778 R17 3.81695 -0.00001 0.00000 -0.00001 -0.00001 3.81694 R18 4.64210 0.00001 0.00000 0.00053 0.00053 4.64263 R19 4.52141 -0.00003 0.00000 -0.00139 -0.00139 4.52002 R20 5.24212 0.00005 0.00000 0.00548 0.00548 5.24759 R21 4.51858 0.00001 0.00000 0.00217 0.00217 4.52075 R22 4.64338 0.00001 0.00000 -0.00059 -0.00059 4.64279 R23 2.03310 -0.00001 0.00000 -0.00002 -0.00002 2.03308 R24 2.62567 -0.00008 0.00000 -0.00014 -0.00014 2.62553 R25 2.62545 -0.00010 0.00000 -0.00007 -0.00007 2.62538 R26 2.03326 0.00002 0.00000 0.00009 0.00009 2.03335 R27 2.02997 0.00005 0.00000 0.00008 0.00008 2.03005 R28 2.03025 -0.00006 0.00000 -0.00019 -0.00018 2.03006 R29 2.03332 -0.00004 0.00000 -0.00002 -0.00002 2.03330 A1 2.06295 0.00000 0.00000 -0.00005 -0.00005 2.06290 A2 2.06316 -0.00001 0.00000 -0.00023 -0.00023 2.06292 A3 2.10274 0.00000 0.00000 0.00011 0.00011 2.10285 A4 2.07693 0.00003 0.00000 0.00021 0.00021 2.07713 A5 2.07468 -0.00001 0.00000 -0.00001 -0.00001 2.07467 A6 1.98662 0.00000 0.00000 -0.00012 -0.00012 1.98649 A7 2.07439 0.00000 0.00000 -0.00005 -0.00005 2.07434 A8 2.07832 -0.00016 0.00000 -0.00129 -0.00129 2.07702 A9 1.98558 0.00014 0.00000 0.00079 0.00079 1.98637 A10 2.06265 0.00002 0.00000 0.00012 0.00012 2.06277 A11 2.06280 0.00000 0.00000 0.00007 0.00007 2.06287 A12 2.10304 -0.00002 0.00000 0.00007 0.00007 2.10311 A13 2.07735 -0.00005 0.00000 -0.00042 -0.00042 2.07692 A14 2.07452 0.00002 0.00000 0.00013 0.00013 2.07466 A15 1.98627 0.00003 0.00000 0.00019 0.00019 1.98647 A16 2.07530 -0.00006 0.00000 -0.00069 -0.00069 2.07461 A17 2.07715 0.00000 0.00000 -0.00005 -0.00005 2.07710 A18 1.98584 0.00007 0.00000 0.00061 0.00061 1.98645 D1 0.31505 0.00000 0.00000 0.00066 0.00066 0.31571 D2 2.87036 0.00002 0.00000 0.00075 0.00075 2.87112 D3 3.10239 -0.00004 0.00000 0.00008 0.00008 3.10247 D4 -0.62549 -0.00002 0.00000 0.00017 0.00017 -0.62532 D5 -2.87283 0.00003 0.00000 0.00211 0.00211 -2.87072 D6 -0.31775 0.00003 0.00000 0.00134 0.00134 -0.31640 D7 0.62306 0.00007 0.00000 0.00265 0.00265 0.62571 D8 -3.10504 0.00007 0.00000 0.00189 0.00189 -3.10315 D9 -0.31707 0.00001 0.00000 0.00114 0.00114 -0.31593 D10 -2.87211 0.00001 0.00000 0.00125 0.00125 -2.87086 D11 -3.10322 0.00001 0.00000 0.00032 0.00032 -3.10290 D12 0.62492 0.00002 0.00000 0.00043 0.00043 0.62535 D13 2.87051 0.00000 0.00000 0.00048 0.00048 2.87099 D14 0.31535 -0.00003 0.00000 0.00051 0.00051 0.31586 D15 -0.62656 0.00000 0.00000 0.00132 0.00132 -0.62524 D16 3.10147 -0.00003 0.00000 0.00135 0.00135 3.10281 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.005317 0.001800 NO RMS Displacement 0.001652 0.001200 NO Predicted change in Energy=-9.201193D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196437 -0.504045 -0.381167 2 1 0 0.208886 -1.579751 -0.393402 3 6 0 -0.973953 0.143186 -0.757211 4 1 0 -1.897267 -0.409298 -0.762344 5 1 0 -1.092090 1.183279 -0.515658 6 6 0 1.412725 0.166878 -0.408019 7 1 0 1.436195 1.208241 -0.145301 8 1 0 2.309175 -0.367454 -0.146251 9 6 0 0.529931 1.072902 -2.766672 10 1 0 0.517688 2.148622 -2.754630 11 6 0 1.700340 0.425638 -2.390461 12 1 0 2.623619 0.978195 -2.385708 13 1 0 1.818489 -0.614425 -2.631993 14 6 0 -0.686504 0.402295 -2.740044 15 1 0 -0.710404 -0.639189 -3.002302 16 1 0 -1.582880 0.936885 -3.001665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389291 2.121316 0.000000 4 H 2.130227 2.437614 1.076000 0.000000 5 H 2.127311 3.056439 1.074289 1.801518 0.000000 6 C 1.389323 2.121358 2.412204 3.378399 2.705320 7 H 2.127101 3.056263 2.705104 3.756214 2.555388 8 H 2.130143 2.437614 3.378307 4.251527 3.756306 9 C 2.878996 3.573801 2.676560 3.479302 2.776724 10 H 3.573958 4.423972 3.199445 4.042793 2.921689 11 C 2.676434 3.199104 3.146288 4.036169 3.447690 12 H 3.479430 4.042686 4.036306 4.999886 4.164809 13 H 2.776590 2.921296 3.447682 4.164674 4.022695 14 C 2.676815 3.199526 2.020246 2.456813 2.392139 15 H 2.776864 2.921663 2.392071 2.545370 3.106521 16 H 3.479836 4.043133 2.457300 2.631656 2.545941 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.075944 1.801363 0.000000 9 C 2.676462 2.776908 3.479503 0.000000 10 H 3.199216 2.921740 4.042735 1.075857 0.000000 11 C 2.019840 2.392275 2.456859 1.389368 2.121311 12 H 2.456776 2.546040 2.631504 2.130172 2.437405 13 H 2.391890 3.106750 2.545718 2.127344 3.056395 14 C 3.146510 3.447911 4.036629 1.389293 2.121309 15 H 3.447858 4.022852 4.165180 2.127253 3.056377 16 H 4.036528 4.165004 5.000278 2.130185 2.437564 11 12 13 14 15 11 C 0.000000 12 H 1.076004 0.000000 13 H 1.074256 1.801479 0.000000 14 C 2.412422 3.378480 2.705621 0.000000 15 H 2.705530 3.756570 2.555981 1.074262 0.000000 16 H 3.378532 4.251557 3.756664 1.075975 1.801451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412489 0.002004 -0.277714 2 1 0 -1.804198 0.002549 -1.279718 3 6 0 -0.975142 1.207489 0.256761 4 1 0 -1.297408 2.127644 -0.198470 5 1 0 -0.820882 1.278998 1.317509 6 6 0 -0.978510 -1.204713 0.256809 7 1 0 -0.824910 -1.276387 1.317601 8 1 0 -1.303910 -2.123878 -0.198060 9 6 0 1.412438 -0.002056 0.277615 10 1 0 1.804356 -0.002779 1.279547 11 6 0 0.974928 -1.207584 -0.256829 12 1 0 1.297565 -2.127650 0.198330 13 1 0 0.820662 -1.279109 -1.317542 14 6 0 0.978765 1.204834 -0.256689 15 1 0 0.824643 1.276869 -1.317394 16 1 0 1.304137 2.123902 0.198470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908244 4.0344141 2.4719695 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 231.7671147868 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) = -231.619322416 A.U. after 13 cycles Convg = 0.2729D-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 -0.000086060 0.000016323 -0.000055449 2 1 -0.000001510 0.000000212 0.000004071 3 6 -0.000007534 -0.000011632 0.000090350 4 1 0.000004519 0.000000256 0.000009681 5 1 0.000001163 -0.000034242 -0.000013347 6 6 -0.000011019 0.000034996 0.000027928 7 1 0.000021569 0.000013764 -0.000027849 8 1 0.000038640 -0.000025462 -0.000011452 9 6 -0.000038070 -0.000017016 0.000000837 10 1 -0.000004251 -0.000005737 -0.000003089 11 6 -0.000009326 0.000003682 0.000028671 12 1 -0.000001619 -0.000005884 0.000002200 13 1 0.000002806 0.000009731 -0.000005917 14 6 0.000111393 -0.000003983 -0.000081579 15 1 -0.000005779 0.000011349 0.000010330 16 1 -0.000014921 0.000013644 0.000024612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111393 RMS 0.000032172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073843 RMS 0.000020488 Search for a saddle point. Step number 10 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 Eigenvalues --- -0.04397 0.01026 0.01215 0.01503 0.01945 Eigenvalues --- 0.02183 0.02350 0.02564 0.02646 0.02745 Eigenvalues --- 0.02824 0.03416 0.03575 0.03938 0.05418 Eigenvalues --- 0.06611 0.10215 0.11014 0.11650 0.12027 Eigenvalues --- 0.12259 0.13020 0.13970 0.15248 0.15510 Eigenvalues --- 0.15909 0.17643 0.18425 0.25746 0.27838 Eigenvalues --- 0.30144 0.34371 0.35987 0.38019 0.38773 Eigenvalues --- 0.39052 0.39255 0.39879 0.42655 0.47760 Eigenvalues --- 0.53674 0.586971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00103 -0.11362 0.10898 0.00274 0.15953 R6 R7 R8 R9 R10 1 -0.03720 -0.00067 -0.01999 0.20702 0.43519 R11 R12 R13 R14 R15 1 0.11088 0.16967 0.11418 0.00123 -0.00454 R16 R17 R18 R19 R20 1 -0.08439 -0.36208 -0.24674 -0.07550 0.12382 R21 R22 R23 R24 R25 1 -0.05039 -0.13344 -0.00031 0.12373 -0.14397 R26 R27 R28 R29 A1 1 0.01735 0.00594 -0.00612 0.00018 0.00737 A2 A3 A4 A5 A6 1 -0.02556 0.04059 0.01709 0.06318 0.02102 A7 A8 A9 A10 A11 1 -0.05977 -0.07729 -0.02284 -0.01291 0.03775 A12 A13 A14 A15 A16 1 -0.02868 -0.04896 -0.06819 -0.02789 0.07788 A17 A18 D1 D2 D3 1 0.08257 0.02292 -0.11055 0.08194 -0.04564 D4 D5 D6 D7 D8 1 0.14685 0.17094 -0.12879 0.09948 -0.20025 D9 D10 D11 D12 D13 1 -0.16776 0.10685 -0.16344 0.11116 0.13186 D14 D15 D16 1 -0.21143 0.11749 -0.22579 RFO step: Lambda0=7.138479961D-08 Lambda=-1.93563959D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037173 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R2 2.62538 -0.00004 0.00000 0.00001 0.00001 2.62539 R3 2.62544 0.00005 0.00000 -0.00005 -0.00005 2.62539 R4 5.44051 -0.00001 0.00000 -0.00001 -0.00001 5.44051 R5 5.05845 -0.00002 0.00000 -0.00042 -0.00042 5.05802 R6 5.24751 -0.00001 0.00000 -0.00037 -0.00037 5.24714 R7 2.03334 0.00000 0.00000 -0.00003 -0.00003 2.03332 R8 2.03011 -0.00003 0.00000 -0.00018 -0.00018 2.02993 R9 5.05796 0.00004 0.00000 0.00019 0.00019 5.05816 R10 3.81771 0.00006 0.00000 0.00003 0.00003 3.81774 R11 4.52036 0.00002 0.00000 0.00021 0.00021 4.52057 R12 4.64362 -0.00001 0.00000 -0.00045 -0.00045 4.64317 R13 4.52049 -0.00001 0.00000 -0.00005 -0.00005 4.52044 R14 2.03003 0.00002 0.00000 0.00003 0.00003 2.03007 R15 2.03324 0.00004 0.00000 0.00014 0.00014 2.03338 R16 5.05778 -0.00001 0.00000 0.00063 0.00063 5.05841 R17 3.81694 0.00000 0.00000 0.00109 0.00109 3.81804 R18 4.64263 -0.00001 0.00000 0.00078 0.00078 4.64341 R19 4.52002 0.00001 0.00000 0.00067 0.00067 4.52069 R20 5.24759 0.00000 0.00000 0.00017 0.00017 5.24776 R21 4.52075 -0.00003 0.00000 -0.00022 -0.00022 4.52052 R22 4.64279 0.00000 0.00000 0.00021 0.00021 4.64300 R23 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R24 2.62553 0.00000 0.00000 -0.00017 -0.00017 2.62536 R25 2.62538 -0.00007 0.00000 -0.00002 -0.00002 2.62536 R26 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03334 R27 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R28 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R29 2.03330 0.00002 0.00000 0.00002 0.00002 2.03332 A1 2.06290 -0.00002 0.00000 -0.00009 -0.00009 2.06281 A2 2.06292 -0.00001 0.00000 -0.00008 -0.00008 2.06284 A3 2.10285 0.00003 0.00000 0.00027 0.00027 2.10312 A4 2.07713 -0.00001 0.00000 -0.00006 -0.00006 2.07708 A5 2.07467 0.00001 0.00000 0.00005 0.00005 2.07472 A6 1.98649 0.00000 0.00000 0.00004 0.00004 1.98654 A7 2.07434 0.00003 0.00000 0.00052 0.00052 2.07486 A8 2.07702 0.00000 0.00000 0.00013 0.00013 2.07715 A9 1.98637 -0.00001 0.00000 0.00007 0.00007 1.98644 A10 2.06277 0.00000 0.00000 0.00003 0.00003 2.06280 A11 2.06287 0.00000 0.00000 -0.00008 -0.00008 2.06280 A12 2.10311 0.00000 0.00000 0.00005 0.00005 2.10316 A13 2.07692 0.00000 0.00000 0.00009 0.00009 2.07702 A14 2.07466 0.00000 0.00000 0.00011 0.00010 2.07476 A15 1.98647 0.00000 0.00000 0.00002 0.00002 1.98649 A16 2.07461 0.00003 0.00000 0.00009 0.00009 2.07470 A17 2.07710 -0.00001 0.00000 -0.00006 -0.00006 2.07704 A18 1.98645 0.00000 0.00000 0.00001 0.00001 1.98646 D1 0.31571 0.00001 0.00000 0.00000 0.00000 0.31571 D2 2.87112 0.00000 0.00000 0.00009 0.00009 2.87120 D3 3.10247 0.00001 0.00000 0.00028 0.00028 3.10274 D4 -0.62532 0.00000 0.00000 0.00037 0.00037 -0.62495 D5 -2.87072 0.00000 0.00000 -0.00033 -0.00033 -2.87105 D6 -0.31640 0.00002 0.00000 0.00103 0.00103 -0.31538 D7 0.62571 0.00000 0.00000 -0.00061 -0.00061 0.62511 D8 -3.10315 0.00003 0.00000 0.00075 0.00075 -3.10240 D9 -0.31593 0.00000 0.00000 0.00038 0.00038 -0.31555 D10 -2.87086 0.00000 0.00000 -0.00003 -0.00003 -2.87089 D11 -3.10290 0.00000 0.00000 0.00035 0.00035 -3.10255 D12 0.62535 0.00000 0.00000 -0.00006 -0.00006 0.62529 D13 2.87099 0.00001 0.00000 0.00010 0.00010 2.87108 D14 0.31586 -0.00002 0.00000 0.00000 0.00000 0.31586 D15 -0.62524 0.00001 0.00000 0.00015 0.00015 -0.62510 D16 3.10281 -0.00002 0.00000 0.00005 0.00005 3.10287 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-6.108502D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0001 ! ! R4 R(1,9) 2.879 -DE/DX = 0.0 ! ! R5 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,15) 2.7769 -DE/DX = 0.0 ! ! R7 R(3,4) 1.076 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R10 R(3,14) 2.0202 -DE/DX = 0.0001 ! ! R11 R(3,15) 2.3921 -DE/DX = 0.0 ! ! R12 R(3,16) 2.4573 -DE/DX = 0.0 ! ! R13 R(5,14) 2.3921 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0759 -DE/DX = 0.0 ! ! R16 R(6,9) 2.6765 -DE/DX = 0.0 ! ! R17 R(6,11) 2.0198 -DE/DX = 0.0 ! ! R18 R(6,12) 2.4568 -DE/DX = 0.0 ! ! R19 R(6,13) 2.3919 -DE/DX = 0.0 ! ! R20 R(7,9) 2.7769 -DE/DX = 0.0 ! ! R21 R(7,11) 2.3923 -DE/DX = 0.0 ! ! R22 R(8,11) 2.4569 -DE/DX = 0.0 ! ! R23 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R24 R(9,11) 1.3894 -DE/DX = 0.0 ! ! R25 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R26 R(11,12) 1.076 -DE/DX = 0.0 ! ! R27 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R28 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R29 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1955 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1967 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4846 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.011 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8699 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8177 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8508 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0047 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8104 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1879 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1939 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4993 -DE/DX = 0.0 ! ! A13 A(9,11,12) 118.999 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.869 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8161 -DE/DX = 0.0 ! ! A16 A(9,14,15) 118.8664 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.0088 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8153 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.089 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5028 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7582 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.828 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.4803 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.1286 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.8508 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7975 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -18.1013 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -164.4882 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.7833 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 35.8298 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 164.4955 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 18.0973 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -35.8237 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 177.7781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196437 -0.504045 -0.381167 2 1 0 0.208886 -1.579751 -0.393402 3 6 0 -0.973953 0.143186 -0.757211 4 1 0 -1.897267 -0.409298 -0.762344 5 1 0 -1.092090 1.183279 -0.515658 6 6 0 1.412725 0.166878 -0.408019 7 1 0 1.436195 1.208241 -0.145301 8 1 0 2.309175 -0.367454 -0.146251 9 6 0 0.529931 1.072902 -2.766672 10 1 0 0.517688 2.148622 -2.754630 11 6 0 1.700340 0.425638 -2.390461 12 1 0 2.623619 0.978195 -2.385708 13 1 0 1.818489 -0.614425 -2.631993 14 6 0 -0.686504 0.402295 -2.740044 15 1 0 -0.710404 -0.639189 -3.002302 16 1 0 -1.582880 0.936885 -3.001665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389291 2.121316 0.000000 4 H 2.130227 2.437614 1.076000 0.000000 5 H 2.127311 3.056439 1.074289 1.801518 0.000000 6 C 1.389323 2.121358 2.412204 3.378399 2.705320 7 H 2.127101 3.056263 2.705104 3.756214 2.555388 8 H 2.130143 2.437614 3.378307 4.251527 3.756306 9 C 2.878996 3.573801 2.676560 3.479302 2.776724 10 H 3.573958 4.423972 3.199445 4.042793 2.921689 11 C 2.676434 3.199104 3.146288 4.036169 3.447690 12 H 3.479430 4.042686 4.036306 4.999886 4.164809 13 H 2.776590 2.921296 3.447682 4.164674 4.022695 14 C 2.676815 3.199526 2.020246 2.456813 2.392139 15 H 2.776864 2.921663 2.392071 2.545370 3.106521 16 H 3.479836 4.043133 2.457300 2.631656 2.545941 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.075944 1.801363 0.000000 9 C 2.676462 2.776908 3.479503 0.000000 10 H 3.199216 2.921740 4.042735 1.075857 0.000000 11 C 2.019840 2.392275 2.456859 1.389368 2.121311 12 H 2.456776 2.546040 2.631504 2.130172 2.437405 13 H 2.391890 3.106750 2.545718 2.127344 3.056395 14 C 3.146510 3.447911 4.036629 1.389293 2.121309 15 H 3.447858 4.022852 4.165180 2.127253 3.056377 16 H 4.036528 4.165004 5.000278 2.130185 2.437564 11 12 13 14 15 11 C 0.000000 12 H 1.076004 0.000000 13 H 1.074256 1.801479 0.000000 14 C 2.412422 3.378480 2.705621 0.000000 15 H 2.705530 3.756570 2.555981 1.074262 0.000000 16 H 3.378532 4.251557 3.756664 1.075975 1.801451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412489 0.002004 -0.277714 2 1 0 -1.804198 0.002549 -1.279718 3 6 0 -0.975142 1.207489 0.256761 4 1 0 -1.297408 2.127644 -0.198470 5 1 0 -0.820882 1.278998 1.317509 6 6 0 -0.978510 -1.204713 0.256809 7 1 0 -0.824910 -1.276387 1.317601 8 1 0 -1.303910 -2.123878 -0.198060 9 6 0 1.412438 -0.002056 0.277615 10 1 0 1.804356 -0.002779 1.279547 11 6 0 0.974928 -1.207584 -0.256829 12 1 0 1.297565 -2.127650 0.198330 13 1 0 0.820662 -1.279109 -1.317542 14 6 0 0.978765 1.204834 -0.256689 15 1 0 0.824643 1.276869 -1.317394 16 1 0 1.304137 2.123902 0.198470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908244 4.0344141 2.4719695 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03223 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63081 -0.60682 Alpha occ. eigenvalues -- -0.57217 -0.52887 -0.50793 -0.50757 -0.50295 Alpha occ. eigenvalues -- -0.47901 -0.33722 -0.28099 Alpha virt. eigenvalues -- 0.14406 0.20691 0.28004 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33094 0.34114 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41866 0.53024 0.53981 Alpha virt. eigenvalues -- 0.57306 0.57349 0.88000 0.88846 0.89369 Alpha virt. eigenvalues -- 0.93604 0.97947 0.98262 1.06960 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12127 1.14704 1.20025 Alpha virt. eigenvalues -- 1.26124 1.28944 1.29572 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34290 1.38374 1.40629 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45971 1.48857 1.61262 1.62724 1.67689 Alpha virt. eigenvalues -- 1.77718 1.95866 2.00065 2.28236 2.30832 Alpha virt. eigenvalues -- 2.75435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303878 0.407688 0.438582 -0.044469 -0.049729 0.438298 2 H 0.407688 0.468744 -0.042373 -0.002377 0.002274 -0.042375 3 C 0.438582 -0.042373 5.373285 0.387634 0.397085 -0.112923 4 H -0.044469 -0.002377 0.387634 0.471749 -0.024077 0.003387 5 H -0.049729 0.002274 0.397085 -0.024077 0.474417 0.000552 6 C 0.438298 -0.042375 -0.112923 0.003387 0.000552 5.373349 7 H -0.049754 0.002276 0.000550 -0.000042 0.001858 0.397076 8 H -0.044466 -0.002379 0.003388 -0.000062 -0.000042 0.387641 9 C -0.052680 0.000010 -0.055845 0.001084 -0.006398 -0.055867 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000217 11 C -0.055895 0.000217 -0.018452 0.000187 0.000461 0.093472 12 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010566 13 H -0.006395 0.000398 0.000461 -0.000011 -0.000005 -0.021041 14 C -0.055820 0.000216 0.093149 -0.010556 -0.021017 -0.018439 15 H -0.006393 0.000398 -0.021020 -0.000565 0.000960 0.000461 16 H 0.001083 -0.000016 -0.010533 -0.000293 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049754 -0.044466 -0.052680 0.000010 -0.055895 0.001085 2 H 0.002276 -0.002379 0.000010 0.000004 0.000217 -0.000016 3 C 0.000550 0.003388 -0.055845 0.000216 -0.018452 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001858 -0.000042 -0.006398 0.000398 0.000461 -0.000011 6 C 0.397076 0.387641 -0.055867 0.000217 0.093472 -0.010566 7 H 0.474463 -0.024081 -0.006390 0.000398 -0.021021 -0.000562 8 H -0.024081 0.471751 0.001084 -0.000016 -0.010571 -0.000293 9 C -0.006390 0.001084 5.303814 0.407685 0.438330 -0.044477 10 H 0.000398 -0.000016 0.407685 0.468745 -0.042383 -0.002379 11 C -0.021021 -0.010571 0.438330 -0.042383 5.373322 0.387634 12 H -0.000562 -0.000293 -0.044477 -0.002379 0.387634 0.471758 13 H 0.000960 -0.000563 -0.049720 0.002274 0.397075 -0.024074 14 C 0.000460 0.000187 0.438532 -0.042377 -0.112843 0.003386 15 H -0.000005 -0.000011 -0.049737 0.002275 0.000553 -0.000042 16 H -0.000011 0.000000 -0.044473 -0.002378 0.003385 -0.000062 13 14 15 16 1 C -0.006395 -0.055820 -0.006393 0.001083 2 H 0.000398 0.000216 0.000398 -0.000016 3 C 0.000461 0.093149 -0.021020 -0.010533 4 H -0.000011 -0.010556 -0.000565 -0.000293 5 H -0.000005 -0.021017 0.000960 -0.000563 6 C -0.021041 -0.018439 0.000461 0.000187 7 H 0.000960 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049720 0.438532 -0.049737 -0.044473 10 H 0.002274 -0.042377 0.002275 -0.002378 11 C 0.397075 -0.112843 0.000553 0.003385 12 H -0.024074 0.003386 -0.000042 -0.000062 13 H 0.474423 0.000555 0.001855 -0.000042 14 C 0.000555 5.373282 0.397085 0.387641 15 H 0.001855 0.397085 0.474419 -0.024083 16 H -0.000042 0.387641 -0.024083 0.471738 Mulliken atomic charges: 1 1 C -0.225023 2 H 0.207312 3 C -0.433392 4 H 0.218427 5 H 0.223837 6 C -0.433430 7 H 0.223826 8 H 0.218433 9 C -0.224953 10 H 0.207327 11 C -0.433471 12 H 0.218431 13 H 0.223848 14 C -0.433441 15 H 0.223850 16 H 0.218419 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017711 2 H 0.000000 3 C 0.008872 4 H 0.000000 5 H 0.000000 6 C 0.008829 7 H 0.000000 8 H 0.000000 9 C -0.017626 10 H 0.000000 11 C 0.008808 12 H 0.000000 13 H 0.000000 14 C 0.008828 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0001 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6425 ZZ= -36.8773 XY= 0.0144 XZ= 2.0249 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3224 ZZ= 2.0876 XY= 0.0144 XZ= 2.0249 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0037 YYY= 0.0031 ZZZ= 0.0000 XYY= 0.0011 XXY= -0.0032 XXZ= 0.0025 XZZ= -0.0013 YZZ= 0.0006 YYZ= -0.0007 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5770 YYYY= -308.2068 ZZZZ= -86.5007 XXXY= 0.0991 XXXZ= 13.2334 YYYX= 0.0349 YYYZ= -0.0204 ZZZX= 2.6535 ZZZY= -0.0038 XXYY= -111.4640 XXZZ= -73.4537 YYZZ= -68.8289 XXYZ= -0.0095 YYXZ= 4.0233 ZZXY= 0.0036 N-N= 2.317671147868D+02 E-N=-1.001874980700D+03 KE= 2.312267327704D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Chair TS Guess Calculation HF 3-21G||0,1|C,0.1964365309,-0.5040454788,-0.3811669853|H,0.20888603 83,-1.5797514568,-0.3934015457|C,-0.9739529605,0.1431864509,-0.7572108 1|H,-1.8972673792,-0.4092984587,-0.7623436258|H,-1.0920895223,1.183279 106,-0.5156579467|C,1.4127253238,0.1668781434,-0.4080194908|H,1.436194 8941,1.2082411979,-0.1453014284|H,2.3091752576,-0.3674536265,-0.146250 6125|C,0.5299306407,1.0729017927,-2.7666720207|H,0.5176884283,2.148622 0452,-2.7546301564|C,1.7003399251,0.4256378148,-2.3904608267|H,2.62361 85981,0.9781948299,-2.385708382|H,1.8184887222,-0.6144246147,-2.631992 8548|C,-0.686504036,0.4022949594,-2.740044335|H,-0.71040368,-0.6391885 967,-3.0023022273|H,-1.5828797213,0.936885462,-3.0016651617||Version=I A32W-G03RevE.01|State=1-A|HF=-231.6193224|RMSD=2.729e-009|RMSF=3.217e- 005|Thermal=0.|Dipole=-0.0000254,0.0000993,-0.0001074|PG=C01 [X(C6H10) ]||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 15:41:03 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ----------------------------------- Chair TS Guess Calculation HF 3-21G ----------------------------------- Redundant internal coordinates taken from checkpoint file: D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\chair_TS_guess_opt_and_freq.chk Charge = 0 Multiplicity = 1 C,0,0.1964365309,-0.5040454788,-0.3811669853 H,0,0.2088860383,-1.5797514568,-0.3934015457 C,0,-0.9739529605,0.1431864509,-0.75721081 H,0,-1.8972673792,-0.4092984587,-0.7623436258 H,0,-1.0920895223,1.183279106,-0.5156579467 C,0,1.4127253238,0.1668781434,-0.4080194908 H,0,1.4361948941,1.2082411979,-0.1453014284 H,0,2.3091752576,-0.3674536265,-0.1462506125 C,0,0.5299306407,1.0729017927,-2.7666720207 H,0,0.5176884283,2.1486220452,-2.7546301564 C,0,1.7003399251,0.4256378148,-2.3904608267 H,0,2.6236185981,0.9781948299,-2.385708382 H,0,1.8184887222,-0.6144246147,-2.6319928548 C,0,-0.686504036,0.4022949594,-2.740044335 H,0,-0.71040368,-0.6391885967,-3.0023022273 H,0,-1.5828797213,0.936885462,-3.0016651617 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.879 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.6768 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.7769 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.6766 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.0202 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3921 calculate D2E/DX2 analytically ! ! R12 R(3,16) 2.4573 calculate D2E/DX2 analytically ! ! R13 R(5,14) 2.3921 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.6765 calculate D2E/DX2 analytically ! ! R17 R(6,11) 2.0198 calculate D2E/DX2 analytically ! ! R18 R(6,12) 2.4568 calculate D2E/DX2 analytically ! ! R19 R(6,13) 2.3919 calculate D2E/DX2 analytically ! ! R20 R(7,9) 2.7769 calculate D2E/DX2 analytically ! ! R21 R(7,11) 2.3923 calculate D2E/DX2 analytically ! ! R22 R(8,11) 2.4569 calculate D2E/DX2 analytically ! ! R23 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R24 R(9,11) 1.3894 calculate D2E/DX2 analytically ! ! R25 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R29 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1955 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1967 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4846 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.011 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8699 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8177 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.8508 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.0047 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8104 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1879 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.1939 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.4993 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 118.999 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.869 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.8161 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 118.8664 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 119.0088 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8153 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.089 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5028 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7582 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.828 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -164.4803 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -18.1286 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 35.8508 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -177.7975 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -18.1013 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) -164.4882 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) -177.7833 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) 35.8298 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) 164.4955 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) 18.0973 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) -35.8237 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 177.7781 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 0.196437 -0.504045 -0.381167 2 1 0 0.208886 -1.579751 -0.393402 3 6 0 -0.973953 0.143186 -0.757211 4 1 0 -1.897267 -0.409298 -0.762344 5 1 0 -1.092090 1.183279 -0.515658 6 6 0 1.412725 0.166878 -0.408019 7 1 0 1.436195 1.208241 -0.145301 8 1 0 2.309175 -0.367454 -0.146251 9 6 0 0.529931 1.072902 -2.766672 10 1 0 0.517688 2.148622 -2.754630 11 6 0 1.700340 0.425638 -2.390461 12 1 0 2.623619 0.978195 -2.385708 13 1 0 1.818489 -0.614425 -2.631993 14 6 0 -0.686504 0.402295 -2.740044 15 1 0 -0.710404 -0.639189 -3.002302 16 1 0 -1.582880 0.936885 -3.001665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389291 2.121316 0.000000 4 H 2.130227 2.437614 1.076000 0.000000 5 H 2.127311 3.056439 1.074289 1.801518 0.000000 6 C 1.389323 2.121358 2.412204 3.378399 2.705320 7 H 2.127101 3.056263 2.705104 3.756214 2.555388 8 H 2.130143 2.437614 3.378307 4.251527 3.756306 9 C 2.878996 3.573801 2.676560 3.479302 2.776724 10 H 3.573958 4.423972 3.199445 4.042793 2.921689 11 C 2.676434 3.199104 3.146288 4.036169 3.447690 12 H 3.479430 4.042686 4.036306 4.999886 4.164809 13 H 2.776590 2.921296 3.447682 4.164674 4.022695 14 C 2.676815 3.199526 2.020246 2.456813 2.392139 15 H 2.776864 2.921663 2.392071 2.545370 3.106521 16 H 3.479836 4.043133 2.457300 2.631656 2.545941 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.075944 1.801363 0.000000 9 C 2.676462 2.776908 3.479503 0.000000 10 H 3.199216 2.921740 4.042735 1.075857 0.000000 11 C 2.019840 2.392275 2.456859 1.389368 2.121311 12 H 2.456776 2.546040 2.631504 2.130172 2.437405 13 H 2.391890 3.106750 2.545718 2.127344 3.056395 14 C 3.146510 3.447911 4.036629 1.389293 2.121309 15 H 3.447858 4.022852 4.165180 2.127253 3.056377 16 H 4.036528 4.165004 5.000278 2.130185 2.437564 11 12 13 14 15 11 C 0.000000 12 H 1.076004 0.000000 13 H 1.074256 1.801479 0.000000 14 C 2.412422 3.378480 2.705621 0.000000 15 H 2.705530 3.756570 2.555981 1.074262 0.000000 16 H 3.378532 4.251557 3.756664 1.075975 1.801451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412489 0.002004 -0.277714 2 1 0 -1.804198 0.002549 -1.279718 3 6 0 -0.975142 1.207489 0.256761 4 1 0 -1.297408 2.127644 -0.198470 5 1 0 -0.820882 1.278998 1.317509 6 6 0 -0.978510 -1.204713 0.256809 7 1 0 -0.824910 -1.276387 1.317601 8 1 0 -1.303910 -2.123878 -0.198060 9 6 0 1.412438 -0.002056 0.277615 10 1 0 1.804356 -0.002779 1.279547 11 6 0 0.974928 -1.207584 -0.256829 12 1 0 1.297565 -2.127650 0.198330 13 1 0 0.820662 -1.279109 -1.317542 14 6 0 0.978765 1.204834 -0.256689 15 1 0 0.824643 1.276869 -1.317394 16 1 0 1.304137 2.123902 0.198470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908244 4.0344141 2.4719695 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 231.7671147868 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: D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\chair_TS_guess_opt_and_freq.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) = -231.619322416 A.U. after 1 cycles Convg = 0.1017D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 7.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 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. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03223 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63081 -0.60682 Alpha occ. eigenvalues -- -0.57217 -0.52887 -0.50793 -0.50757 -0.50295 Alpha occ. eigenvalues -- -0.47901 -0.33722 -0.28099 Alpha virt. eigenvalues -- 0.14406 0.20691 0.28004 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33094 0.34114 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41866 0.53024 0.53981 Alpha virt. eigenvalues -- 0.57306 0.57349 0.88000 0.88846 0.89369 Alpha virt. eigenvalues -- 0.93604 0.97947 0.98262 1.06960 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09167 1.12127 1.14704 1.20025 Alpha virt. eigenvalues -- 1.26124 1.28944 1.29572 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34290 1.38374 1.40629 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45971 1.48857 1.61262 1.62724 1.67689 Alpha virt. eigenvalues -- 1.77718 1.95866 2.00065 2.28236 2.30832 Alpha virt. eigenvalues -- 2.75435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303878 0.407688 0.438582 -0.044469 -0.049729 0.438298 2 H 0.407688 0.468744 -0.042373 -0.002377 0.002274 -0.042375 3 C 0.438582 -0.042373 5.373285 0.387634 0.397085 -0.112923 4 H -0.044469 -0.002377 0.387634 0.471749 -0.024077 0.003387 5 H -0.049729 0.002274 0.397085 -0.024077 0.474417 0.000552 6 C 0.438298 -0.042375 -0.112923 0.003387 0.000552 5.373349 7 H -0.049754 0.002276 0.000550 -0.000042 0.001858 0.397076 8 H -0.044466 -0.002379 0.003388 -0.000062 -0.000042 0.387641 9 C -0.052680 0.000010 -0.055845 0.001084 -0.006398 -0.055867 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000217 11 C -0.055895 0.000217 -0.018452 0.000187 0.000461 0.093472 12 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010566 13 H -0.006395 0.000398 0.000461 -0.000011 -0.000005 -0.021041 14 C -0.055820 0.000216 0.093149 -0.010556 -0.021017 -0.018439 15 H -0.006393 0.000398 -0.021020 -0.000565 0.000960 0.000461 16 H 0.001083 -0.000016 -0.010533 -0.000293 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049754 -0.044466 -0.052680 0.000010 -0.055895 0.001085 2 H 0.002276 -0.002379 0.000010 0.000004 0.000217 -0.000016 3 C 0.000550 0.003388 -0.055845 0.000216 -0.018452 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001858 -0.000042 -0.006398 0.000398 0.000461 -0.000011 6 C 0.397076 0.387641 -0.055867 0.000217 0.093472 -0.010566 7 H 0.474463 -0.024081 -0.006390 0.000398 -0.021021 -0.000562 8 H -0.024081 0.471751 0.001084 -0.000016 -0.010571 -0.000293 9 C -0.006390 0.001084 5.303814 0.407685 0.438330 -0.044477 10 H 0.000398 -0.000016 0.407685 0.468745 -0.042383 -0.002379 11 C -0.021021 -0.010571 0.438330 -0.042383 5.373323 0.387634 12 H -0.000562 -0.000293 -0.044477 -0.002379 0.387634 0.471758 13 H 0.000960 -0.000563 -0.049720 0.002274 0.397075 -0.024074 14 C 0.000460 0.000187 0.438532 -0.042377 -0.112843 0.003386 15 H -0.000005 -0.000011 -0.049737 0.002275 0.000553 -0.000042 16 H -0.000011 0.000000 -0.044473 -0.002378 0.003385 -0.000062 13 14 15 16 1 C -0.006395 -0.055820 -0.006393 0.001083 2 H 0.000398 0.000216 0.000398 -0.000016 3 C 0.000461 0.093149 -0.021020 -0.010533 4 H -0.000011 -0.010556 -0.000565 -0.000293 5 H -0.000005 -0.021017 0.000960 -0.000563 6 C -0.021041 -0.018439 0.000461 0.000187 7 H 0.000960 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049720 0.438532 -0.049737 -0.044473 10 H 0.002274 -0.042377 0.002275 -0.002378 11 C 0.397075 -0.112843 0.000553 0.003385 12 H -0.024074 0.003386 -0.000042 -0.000062 13 H 0.474423 0.000555 0.001855 -0.000042 14 C 0.000555 5.373281 0.397085 0.387641 15 H 0.001855 0.397085 0.474419 -0.024083 16 H -0.000042 0.387641 -0.024083 0.471738 Mulliken atomic charges: 1 1 C -0.225023 2 H 0.207312 3 C -0.433392 4 H 0.218427 5 H 0.223837 6 C -0.433430 7 H 0.223826 8 H 0.218433 9 C -0.224953 10 H 0.207327 11 C -0.433471 12 H 0.218431 13 H 0.223848 14 C -0.433441 15 H 0.223850 16 H 0.218419 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017711 2 H 0.000000 3 C 0.008872 4 H 0.000000 5 H 0.000000 6 C 0.008829 7 H 0.000000 8 H 0.000000 9 C -0.017626 10 H 0.000000 11 C 0.008808 12 H 0.000000 13 H 0.000000 14 C 0.008828 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212732 2 H 0.027485 3 C 0.084260 4 H 0.018088 5 H -0.009730 6 C 0.084464 7 H -0.009792 8 H 0.018012 9 C -0.212551 10 H 0.027463 11 C 0.084137 12 H 0.018048 13 H -0.009741 14 C 0.084236 15 H -0.009734 16 H 0.018087 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185247 2 H 0.000000 3 C 0.092618 4 H 0.000000 5 H 0.000000 6 C 0.092684 7 H 0.000000 8 H 0.000000 9 C -0.185089 10 H 0.000000 11 C 0.092444 12 H 0.000000 13 H 0.000000 14 C 0.092589 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0001 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6425 ZZ= -36.8773 XY= 0.0144 XZ= 2.0249 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3224 ZZ= 2.0876 XY= 0.0144 XZ= 2.0249 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0037 YYY= 0.0031 ZZZ= 0.0000 XYY= 0.0011 XXY= -0.0032 XXZ= 0.0025 XZZ= -0.0013 YZZ= 0.0006 YYZ= -0.0007 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5770 YYYY= -308.2068 ZZZZ= -86.5007 XXXY= 0.0991 XXXZ= 13.2334 YYYX= 0.0349 YYYZ= -0.0204 ZZZX= 2.6535 ZZZY= -0.0038 XXYY= -111.4640 XXZZ= -73.4537 YYZZ= -68.8289 XXYZ= -0.0095 YYXZ= 4.0233 ZZXY= 0.0036 N-N= 2.317671147868D+02 E-N=-1.001874980738D+03 KE= 2.312267327863D+02 Exact polarizability: 64.166 0.013 70.930 5.811 -0.009 49.763 Approx polarizability: 63.881 0.011 69.177 7.406 -0.011 45.878 Full mass-weighted force constant matrix: Low frequencies --- -817.9549 -1.9814 -0.7626 0.0008 0.0009 0.0009 Low frequencies --- 4.0386 209.6112 396.1699 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0592566 2.5595581 0.4527657 Diagonal vibrational hyperpolarizability: 0.0272512 -0.0479864 0.0019573 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9549 209.6111 396.1699 Red. masses -- 9.8877 2.2187 6.7655 Frc consts -- 3.8977 0.0574 0.6256 IR Inten -- 5.8904 1.5760 0.0000 Raman Activ -- 0.0003 0.0000 16.8576 Depolar (P) -- 0.2853 0.6797 0.3858 Depolar (U) -- 0.4439 0.8093 0.5568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.04 -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 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.24 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 0.04 -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 -- 419.2858 422.0812 497.1142 Red. masses -- 4.3762 1.9981 1.8038 Frc consts -- 0.4533 0.2097 0.2626 IR Inten -- 0.0000 6.3532 0.0000 Raman Activ -- 17.1987 0.0000 3.8773 Depolar (P) -- 0.7500 0.7236 0.5416 Depolar (U) -- 0.8571 0.8396 0.7027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 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 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 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 -- 528.1757 574.9226 876.1996 Red. masses -- 1.5773 2.6376 1.6033 Frc consts -- 0.2593 0.5137 0.7252 IR Inten -- 1.2952 0.0000 172.2295 Raman Activ -- 0.0000 36.2610 0.0001 Depolar (P) -- 0.7476 0.7496 0.7499 Depolar (U) -- 0.8556 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 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 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 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 -- 876.6728 905.2990 909.6923 Red. masses -- 1.3912 1.1817 1.1449 Frc consts -- 0.6300 0.5706 0.5582 IR Inten -- 0.0006 30.2681 0.0001 Raman Activ -- 9.7453 0.0000 0.7424 Depolar (P) -- 0.7218 0.4529 0.7500 Depolar (U) -- 0.8385 0.6235 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 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 -0.19 0.07 8 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 13 1 0.13 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 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 0.19 -0.07 16 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.2181 1087.0509 1097.0669 Red. masses -- 1.2974 1.9475 1.2733 Frc consts -- 0.7941 1.3559 0.9029 IR Inten -- 3.4582 0.0000 38.3135 Raman Activ -- 0.0001 36.5773 0.0000 Depolar (P) -- 0.2046 0.1282 0.4519 Depolar (U) -- 0.3398 0.2273 0.6225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 5 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 8 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 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 -- 1107.4943 1135.2887 1137.5078 Red. masses -- 1.0523 1.7029 1.0263 Frc consts -- 0.7605 1.2931 0.7824 IR Inten -- 0.0001 4.3080 2.7791 Raman Activ -- 3.5687 0.0000 0.0000 Depolar (P) -- 0.7500 0.5746 0.7471 Depolar (U) -- 0.8571 0.7299 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 -0.01 -0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.02 0.01 0.01 4 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 5 1 -0.23 -0.25 0.02 -0.03 -0.02 0.04 -0.36 -0.18 0.08 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 -0.05 0.02 0.04 0.35 -0.18 -0.08 8 1 -0.26 0.16 -0.10 0.32 -0.27 0.10 -0.23 0.12 -0.05 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.02 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.03 -0.02 0.04 -0.35 -0.18 0.08 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 -0.05 0.02 0.04 0.35 -0.18 -0.08 16 1 0.26 -0.16 0.10 0.32 -0.27 0.10 -0.23 0.12 -0.05 19 20 21 A A A Frequencies -- 1164.9787 1222.1360 1247.5272 Red. masses -- 1.2574 1.1710 1.2330 Frc consts -- 1.0055 1.0305 1.1306 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 21.0178 12.7001 7.7018 Depolar (P) -- 0.6657 0.0871 0.7500 Depolar (U) -- 0.7993 0.1602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 5 1 -0.16 0.00 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 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 0.07 0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 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 -0.07 -0.09 22 23 24 A A A Frequencies -- 1267.3379 1367.7623 1391.5525 Red. masses -- 1.3421 1.4595 1.8713 Frc consts -- 1.2701 1.6086 2.1350 IR Inten -- 6.1939 2.9465 0.0000 Raman Activ -- 0.0001 0.0000 23.9086 Depolar (P) -- 0.7033 0.7122 0.2112 Depolar (U) -- 0.8258 0.8319 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.40 -0.08 -0.06 0.19 -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 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 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 -- 1411.7796 1414.4218 1575.1469 Red. masses -- 1.3658 1.9619 1.4008 Frc consts -- 1.6039 2.3125 2.0478 IR Inten -- 0.0000 1.1690 4.9038 Raman Activ -- 26.1039 0.0001 0.0000 Depolar (P) -- 0.7500 0.4103 0.3099 Depolar (U) -- 0.8571 0.5819 0.4731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 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 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 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 -- 1605.9308 1677.6804 1679.4381 Red. masses -- 1.2444 1.4317 1.2230 Frc consts -- 1.8909 2.3742 2.0323 IR Inten -- 0.0000 0.1996 11.5454 Raman Activ -- 18.2982 0.0013 0.0013 Depolar (P) -- 0.7500 0.7454 0.7479 Depolar (U) -- 0.8571 0.8541 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 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 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 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 -0.08 -0.33 -0.05 16 1 0.07 -0.19 0.29 0.01 0.08 -0.28 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6810 1731.8500 3299.1879 Red. masses -- 1.2184 2.5142 1.0603 Frc consts -- 2.0277 4.4429 6.8000 IR Inten -- 0.0008 0.0000 18.6994 Raman Activ -- 18.7531 3.3000 1.0954 Depolar (P) -- 0.7470 0.7500 0.7491 Depolar (U) -- 0.8552 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.25 3 6 0.01 0.06 0.03 0.02 0.11 0.03 0.01 -0.03 -0.01 4 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.13 0.37 -0.19 5 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.05 0.01 0.31 6 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.02 -0.01 7 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.03 -0.01 0.20 8 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.09 -0.26 -0.13 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 11 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.09 0.28 -0.14 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.21 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.01 0.03 -0.01 15 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.05 -0.01 0.30 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.12 -0.36 -0.19 34 35 36 A A A Frequencies -- 3299.6567 3304.0040 3306.0090 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7926 6.8390 6.8072 IR Inten -- 0.4306 0.0477 42.0221 Raman Activ -- 47.5899 148.8714 0.1450 Depolar (P) -- 0.7468 0.2674 0.3677 Depolar (U) -- 0.8550 0.4219 0.5376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.01 0.00 0.03 -0.14 0.00 -0.36 0.01 0.00 0.02 3 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 4 1 0.09 -0.28 0.15 0.10 -0.30 0.15 0.10 -0.29 0.15 5 1 -0.05 -0.01 -0.29 -0.04 -0.01 -0.23 -0.05 -0.01 -0.33 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 0.06 -0.01 0.35 -0.04 0.01 -0.23 0.06 -0.02 0.35 8 1 -0.12 -0.35 -0.18 0.10 0.30 0.15 -0.11 -0.33 -0.17 9 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.02 0.00 0.05 0.14 0.00 0.36 0.00 0.00 -0.01 11 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 12 1 -0.13 0.38 -0.20 -0.09 0.27 -0.14 0.11 -0.31 0.16 13 1 0.06 0.02 0.37 0.04 0.01 0.21 -0.06 -0.02 -0.33 14 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 -0.05 0.01 -0.27 0.05 -0.01 0.25 0.05 -0.02 0.33 16 1 0.09 0.26 0.14 -0.11 -0.31 -0.16 -0.11 -0.30 -0.16 37 38 39 A A A Frequencies -- 3316.8315 3319.3994 3372.4035 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0507 7.0350 7.4689 IR Inten -- 26.4985 0.0039 6.3334 Raman Activ -- 0.0461 319.6185 0.0287 Depolar (P) -- 0.1135 0.1420 0.5995 Depolar (U) -- 0.2038 0.2487 0.7496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.01 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.30 0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.37 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 -0.27 -0.06 0.03 -0.35 8 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.28 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.36 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 -0.01 0.26 -0.06 0.03 -0.36 16 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3377.9980 3378.4298 3382.9104 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4926 7.4895 7.4992 IR Inten -- 0.0014 0.0165 43.2400 Raman Activ -- 121.5540 96.9674 0.0358 Depolar (P) -- 0.6501 0.7332 0.7258 Depolar (U) -- 0.7879 0.8460 0.8411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.02 0.00 0.05 -0.06 0.00 -0.16 3 6 -0.02 0.03 -0.05 0.01 -0.01 0.03 0.01 -0.02 0.04 4 1 0.12 -0.36 0.17 -0.06 0.17 -0.08 -0.09 0.26 -0.13 5 1 0.07 0.03 0.45 -0.03 -0.02 -0.24 -0.05 -0.03 -0.35 6 6 -0.01 -0.01 -0.02 -0.02 -0.03 -0.05 0.01 0.02 0.04 7 1 0.04 -0.02 0.21 0.07 -0.03 0.46 -0.06 0.03 -0.37 8 1 0.06 0.18 0.09 0.12 0.36 0.17 -0.09 -0.28 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 -0.02 0.00 -0.06 -0.06 0.00 -0.16 11 6 0.02 -0.03 0.05 -0.01 0.01 -0.03 0.01 -0.02 0.04 12 1 -0.12 0.36 -0.18 0.05 -0.16 0.08 -0.09 0.27 -0.13 13 1 -0.07 -0.04 -0.46 0.03 0.01 0.23 -0.06 -0.03 -0.36 14 6 0.01 0.01 0.02 0.02 0.03 0.05 0.01 0.02 0.04 15 1 -0.03 0.02 -0.20 -0.07 0.03 -0.47 -0.06 0.03 -0.36 16 1 -0.06 -0.17 -0.08 -0.12 -0.36 -0.17 -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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 393.11920 447.33663 730.08231 X 0.99990 0.00096 0.01381 Y -0.00096 1.00000 -0.00003 Z -0.01381 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19362 0.11864 Rotational constants (GHZ): 4.59082 4.03441 2.47197 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.5 (Joules/Mol) 95.77259 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.58 570.00 603.26 607.28 715.24 (Kelvin) 759.93 827.18 1260.65 1261.34 1302.52 1308.84 1466.43 1564.02 1578.43 1593.44 1633.43 1636.62 1676.14 1758.38 1794.91 1823.41 1967.90 2002.13 2031.23 2035.04 2266.28 2310.57 2413.81 2416.33 2418.12 2491.74 4746.79 4747.46 4753.72 4756.60 4772.18 4775.87 4852.13 4860.18 4860.80 4867.25 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.885 7.777 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 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 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812362D-57 -57.090250 -131.455159 Total V=0 0.129261D+14 13.111468 30.190271 Vib (Bot) 0.216691D-69 -69.664159 -160.407655 Vib (Bot) 1 0.947694D+00 -0.023332 -0.053724 Vib (Bot) 2 0.451157D+00 -0.345673 -0.795941 Vib (Bot) 3 0.419011D+00 -0.377775 -0.869859 Vib (Bot) 4 0.415346D+00 -0.381590 -0.878643 Vib (Bot) 5 0.331460D+00 -0.479568 -1.104247 Vib (Bot) 6 0.303309D+00 -0.518114 -1.193002 Vib (Bot) 7 0.266395D+00 -0.574474 -1.322776 Vib (V=0) 0.344793D+01 0.537559 1.237775 Vib (V=0) 1 0.157151D+01 0.196316 0.452034 Vib (V=0) 2 0.117346D+01 0.069467 0.159953 Vib (V=0) 3 0.115236D+01 0.061587 0.141810 Vib (V=0) 4 0.115001D+01 0.060701 0.139770 Vib (V=0) 5 0.109989D+01 0.041349 0.095209 Vib (V=0) 6 0.108480D+01 0.035352 0.081400 Vib (V=0) 7 0.106654D+01 0.027977 0.064419 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128266D+06 5.108112 11.761862 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086072 0.000016321 -0.000055450 2 1 -0.000001508 0.000000213 0.000004071 3 6 -0.000007533 -0.000011632 0.000090357 4 1 0.000004523 0.000000259 0.000009681 5 1 0.000001163 -0.000034243 -0.000013347 6 6 -0.000011018 0.000034995 0.000027919 7 1 0.000021570 0.000013768 -0.000027848 8 1 0.000038644 -0.000025463 -0.000011450 9 6 -0.000038083 -0.000017018 0.000000838 10 1 -0.000004249 -0.000005736 -0.000003090 11 6 -0.000009324 0.000003681 0.000028680 12 1 -0.000001615 -0.000005882 0.000002198 13 1 0.000002806 0.000009728 -0.000005918 14 6 0.000111392 -0.000003984 -0.000081587 15 1 -0.000005778 0.000011352 0.000010332 16 1 -0.000014917 0.000013642 0.000024613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111392 RMS 0.000032174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073846 RMS 0.000020489 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 --- -0.05210 0.00977 0.01180 0.01527 0.02133 Eigenvalues --- 0.02267 0.02740 0.03022 0.03101 0.03466 Eigenvalues --- 0.03641 0.03940 0.04464 0.04869 0.06371 Eigenvalues --- 0.08212 0.10322 0.11652 0.12410 0.12629 Eigenvalues --- 0.12880 0.13373 0.14189 0.15483 0.16389 Eigenvalues --- 0.17100 0.19470 0.20115 0.34344 0.35773 Eigenvalues --- 0.36312 0.36892 0.37966 0.38981 0.39215 Eigenvalues --- 0.39374 0.39623 0.40295 0.41218 0.49037 Eigenvalues --- 0.51904 0.548491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00042 -0.14352 0.14015 -0.01103 0.15022 R6 R7 R8 R9 R10 1 -0.04195 -0.00308 -0.01250 0.14492 0.41137 R11 R12 R13 R14 R15 1 0.11511 0.21029 0.08106 0.01265 0.01638 R16 R17 R18 R19 R20 1 -0.14132 -0.39062 -0.21248 -0.07588 0.04571 R21 R22 R23 R24 R25 1 -0.10748 -0.19211 -0.00027 0.14387 -0.15136 R26 R27 R28 R29 A1 1 0.01841 0.01224 -0.01360 -0.01797 0.01459 A2 A3 A4 A5 A6 1 -0.02158 0.01468 0.04823 0.06319 0.01761 A7 A8 A9 A10 A11 1 -0.06954 -0.06590 -0.01726 -0.01929 0.02375 A12 A13 A14 A15 A16 1 -0.00302 -0.07099 -0.06439 -0.02219 0.07259 A17 A18 D1 D2 D3 1 0.06985 0.01813 -0.12242 0.11975 -0.10267 D4 D5 D6 D7 D8 1 0.13950 0.13945 -0.14530 0.11252 -0.17223 D9 D10 D11 D12 D13 1 -0.16824 0.12740 -0.17749 0.11816 0.13002 D14 D15 D16 1 -0.16995 0.13072 -0.16925 Angle between quadratic step and forces= 71.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023619 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62538 -0.00004 0.00000 -0.00004 -0.00004 2.62534 R3 2.62544 0.00005 0.00000 -0.00010 -0.00010 2.62534 R4 5.44051 -0.00001 0.00000 0.00003 0.00003 5.44054 R5 5.05845 -0.00002 0.00000 -0.00010 -0.00010 5.05834 R6 5.24751 -0.00001 0.00000 0.00002 0.00002 5.24753 R7 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R8 2.03011 -0.00003 0.00000 -0.00009 -0.00009 2.03002 R9 5.05796 0.00004 0.00000 0.00038 0.00038 5.05834 R10 3.81771 0.00006 0.00000 0.00035 0.00035 3.81806 R11 4.52036 0.00002 0.00000 0.00034 0.00034 4.52070 R12 4.64362 -0.00001 0.00000 -0.00032 -0.00032 4.64331 R13 4.52049 -0.00001 0.00000 0.00021 0.00021 4.52070 R14 2.03003 0.00002 0.00000 -0.00001 -0.00001 2.03002 R15 2.03324 0.00004 0.00000 0.00009 0.00009 2.03333 R16 5.05778 -0.00001 0.00000 0.00056 0.00056 5.05834 R17 3.81694 0.00000 0.00000 0.00112 0.00112 3.81806 R18 4.64263 -0.00001 0.00000 0.00067 0.00067 4.64331 R19 4.52002 0.00001 0.00000 0.00068 0.00068 4.52070 R20 5.24759 0.00000 0.00000 -0.00006 -0.00006 5.24753 R21 4.52075 -0.00003 0.00000 -0.00004 -0.00004 4.52070 R22 4.64279 0.00000 0.00000 0.00052 0.00052 4.64331 R23 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R24 2.62553 0.00000 0.00000 -0.00019 -0.00019 2.62534 R25 2.62538 -0.00007 0.00000 -0.00005 -0.00005 2.62534 R26 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R27 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R28 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R29 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 A1 2.06290 -0.00002 0.00000 -0.00007 -0.00007 2.06283 A2 2.06292 -0.00001 0.00000 -0.00009 -0.00009 2.06283 A3 2.10285 0.00003 0.00000 0.00029 0.00029 2.10314 A4 2.07713 -0.00001 0.00000 -0.00006 -0.00006 2.07707 A5 2.07467 0.00001 0.00000 0.00007 0.00007 2.07474 A6 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A7 2.07434 0.00003 0.00000 0.00041 0.00041 2.07474 A8 2.07702 0.00000 0.00000 0.00005 0.00005 2.07707 A9 1.98637 -0.00001 0.00000 0.00015 0.00015 1.98651 A10 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A11 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A12 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A13 2.07692 0.00000 0.00000 0.00015 0.00015 2.07707 A14 2.07466 0.00000 0.00000 0.00009 0.00009 2.07474 A15 1.98647 0.00000 0.00000 0.00005 0.00005 1.98651 A16 2.07461 0.00003 0.00000 0.00013 0.00013 2.07474 A17 2.07710 -0.00001 0.00000 -0.00002 -0.00002 2.07707 A18 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 D1 0.31571 0.00001 0.00000 -0.00015 -0.00015 0.31556 D2 2.87112 0.00000 0.00000 -0.00008 -0.00008 2.87103 D3 3.10247 0.00001 0.00000 0.00022 0.00022 3.10268 D4 -0.62532 0.00000 0.00000 0.00029 0.00029 -0.62503 D5 -2.87072 0.00000 0.00000 -0.00031 -0.00031 -2.87103 D6 -0.31640 0.00002 0.00000 0.00084 0.00084 -0.31556 D7 0.62571 0.00000 0.00000 -0.00068 -0.00068 0.62503 D8 -3.10315 0.00003 0.00000 0.00047 0.00047 -3.10268 D9 -0.31593 0.00000 0.00000 0.00036 0.00036 -0.31556 D10 -2.87086 0.00000 0.00000 -0.00017 -0.00017 -2.87103 D11 -3.10290 0.00000 0.00000 0.00022 0.00022 -3.10268 D12 0.62535 0.00000 0.00000 -0.00032 -0.00032 0.62503 D13 2.87099 0.00001 0.00000 0.00005 0.00005 2.87103 D14 0.31586 -0.00002 0.00000 -0.00029 -0.00029 0.31556 D15 -0.62524 0.00001 0.00000 0.00021 0.00021 -0.62503 D16 3.10281 -0.00002 0.00000 -0.00013 -0.00013 3.10268 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000745 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-6.186454D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0001 ! ! R4 R(1,9) 2.879 -DE/DX = 0.0 ! ! R5 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,15) 2.7769 -DE/DX = 0.0 ! ! R7 R(3,4) 1.076 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R10 R(3,14) 2.0202 -DE/DX = 0.0001 ! ! R11 R(3,15) 2.3921 -DE/DX = 0.0 ! ! R12 R(3,16) 2.4573 -DE/DX = 0.0 ! ! R13 R(5,14) 2.3921 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0759 -DE/DX = 0.0 ! ! R16 R(6,9) 2.6765 -DE/DX = 0.0 ! ! R17 R(6,11) 2.0198 -DE/DX = 0.0 ! ! R18 R(6,12) 2.4568 -DE/DX = 0.0 ! ! R19 R(6,13) 2.3919 -DE/DX = 0.0 ! ! R20 R(7,9) 2.7769 -DE/DX = 0.0 ! ! R21 R(7,11) 2.3923 -DE/DX = 0.0 ! ! R22 R(8,11) 2.4569 -DE/DX = 0.0 ! ! R23 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R24 R(9,11) 1.3894 -DE/DX = 0.0 ! ! R25 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R26 R(11,12) 1.076 -DE/DX = 0.0 ! ! R27 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R28 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R29 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1955 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1967 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4846 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.011 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8699 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8177 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8508 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0047 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8104 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1879 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1939 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4993 -DE/DX = 0.0 ! ! A13 A(9,11,12) 118.999 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.869 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8161 -DE/DX = 0.0 ! ! A16 A(9,14,15) 118.8664 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.0088 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8153 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.089 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5028 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7582 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.828 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.4803 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.1286 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.8508 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7975 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -18.1013 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -164.4882 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.7833 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 35.8298 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 164.4955 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 18.0973 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -35.8237 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 177.7781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Chair TS Guess Calcula tion HF 3-21G||0,1|C,0.1964365309,-0.5040454788,-0.3811669853|H,0.2088 860383,-1.5797514568,-0.3934015457|C,-0.9739529605,0.1431864509,-0.757 21081|H,-1.8972673792,-0.4092984587,-0.7623436258|H,-1.0920895223,1.18 3279106,-0.5156579467|C,1.4127253238,0.1668781434,-0.4080194908|H,1.43 61948941,1.2082411979,-0.1453014284|H,2.3091752576,-0.3674536265,-0.14 62506125|C,0.5299306407,1.0729017927,-2.7666720207|H,0.5176884283,2.14 86220452,-2.7546301564|C,1.7003399251,0.4256378148,-2.3904608267|H,2.6 236185981,0.9781948299,-2.385708382|H,1.8184887222,-0.6144246147,-2.63 19928548|C,-0.686504036,0.4022949594,-2.740044335|H,-0.71040368,-0.639 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-0.00002792,-0.00002157,-0.00001377,0.00002785,-0.00003864,0.00002546, 0.00001145,0.00003808,0.00001702,-0.00000084,0.00000425,0.00000574,0.0 0000309,0.00000932,-0.00000368,-0.00002868,0.00000162,0.00000588,-0.00 000220,-0.00000281,-0.00000973,0.00000592,-0.00011139,0.00000398,0.000 08159,0.00000578,-0.00001135,-0.00001033,0.00001492,-0.00001364,-0.000 02461|||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 15:41:25 2011.