Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/26695/Gau-21771.inp -scrdir=/home/scan-user-1/run/26695/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 21772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 23-Mar-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3695832.cx1/rwf --------------------------------------------------------- # 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=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=6,13=1/2; 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(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.17215 1.4796 1.65581 H 2.17215 2.40124 2.20375 H 2.17215 1.54094 0.58358 C 2.17215 0.25186 2.30442 H 2.17215 0.25186 3.38006 C 2.17215 -0.97589 1.65581 H 2.17215 -1.89753 2.20375 H 2.17215 -1.03723 0.58358 C -0.05014 -1.07721 1.4283 H -0.05501 -2.04252 0.96158 H -0.06017 -1.0461 2.50179 C -0.03159 0.09015 0.67664 H -0.02217 -0.00236 -0.39498 C -0.02439 1.36907 1.21735 H -0.00992 2.24013 0.59228 H -0.03313 1.52239 2.2803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.7831 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.2426 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.5438 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.2924 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.6198 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.6401 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.2926 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.7336 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.5898 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.7445 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6934 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.5452 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.2362 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.5651 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.3883 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.6366 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.4926 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.3778 calculate D2E/DX2 analytically ! ! R26 R(8,12) 2.4771 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) -180.0 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.172153 1.479604 1.655806 2 1 0 2.172153 2.401244 2.203754 3 1 0 2.172153 1.540939 0.583575 4 6 0 2.172153 0.251856 2.304420 5 1 0 2.172153 0.251856 3.380064 6 6 0 2.172153 -0.975893 1.655806 7 1 0 2.172153 -1.897533 2.203754 8 1 0 2.172153 -1.037228 0.583575 9 6 0 -0.050143 -1.077214 1.428302 10 1 0 -0.055014 -2.042521 0.961583 11 1 0 -0.060175 -1.046104 2.501788 12 6 0 -0.031585 0.090145 0.676641 13 1 0 -0.022168 -0.002363 -0.394977 14 6 0 -0.024385 1.369070 1.217352 15 1 0 -0.009920 2.240127 0.592277 16 1 0 -0.033130 1.522388 2.280299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072226 0.000000 3 H 1.073983 1.834422 0.000000 4 C 1.388549 2.151745 2.150126 0.000000 5 H 2.116704 2.450220 3.079300 1.075644 0.000000 6 C 2.455497 3.421302 2.735712 1.388549 2.116704 7 H 3.421302 4.298778 3.801062 2.151745 2.450220 8 H 2.735712 3.801062 2.578166 2.150126 3.079300 9 C 3.395244 4.199952 3.536508 2.733608 3.242592 10 H 4.224640 5.123506 4.236076 3.468090 4.009176 11 H 3.475367 4.117805 3.918624 2.589776 2.727518 12 C 2.783132 3.539734 2.640062 2.744500 3.491578 13 H 3.349176 4.164826 2.855589 3.488039 4.373855 14 C 2.242597 2.619762 2.292595 2.693449 3.278761 15 H 2.543802 2.717399 2.291371 3.412638 4.060347 16 H 2.292399 2.375188 2.782532 2.545213 2.772546 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.236208 2.492559 2.377764 0.000000 10 H 2.565134 2.554268 2.472605 1.072226 0.000000 11 H 2.388284 2.407705 2.943281 1.073983 1.834422 12 C 2.636601 3.337575 2.477114 1.388549 2.151745 13 H 3.157296 3.893600 2.616019 2.116704 2.450220 14 C 3.242819 4.058136 3.319144 2.455497 3.421302 15 H 4.029307 4.947578 3.937330 3.421302 4.298778 16 H 3.390380 4.070012 3.780711 2.735712 3.801062 11 12 13 14 15 11 H 0.000000 12 C 2.150126 0.000000 13 H 3.079300 1.075644 0.000000 14 C 2.735712 1.388549 2.116704 0.000000 15 H 3.801062 2.151745 2.450220 1.072226 0.000000 16 H 2.578166 2.150126 3.079300 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.608892 0.517857 0.226973 2 1 0 -2.275061 1.157314 -0.317987 3 1 0 -1.306221 0.837608 1.206559 4 6 0 -1.152932 -0.678652 -0.310181 5 1 0 -1.489592 -0.947584 -1.295750 6 6 0 -0.290959 -1.550828 0.341263 7 1 0 0.032211 -2.464281 -0.117902 8 1 0 0.077552 -1.334422 1.326559 9 6 0 1.575928 -0.518797 -0.329760 10 1 0 2.243926 -1.213027 0.140868 11 1 0 1.231106 -0.756193 -1.318790 12 6 0 1.170091 0.643743 0.312006 13 1 0 1.547763 0.829239 1.301938 14 6 0 0.308781 1.582575 -0.240087 15 1 0 0.025565 2.465793 0.297855 16 1 0 -0.099344 1.450157 -1.224638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4820285 3.8441121 2.3905392 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2467740410 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.578700880 A.U. after 13 cycles Convg = 0.4799D-08 -V/T = 2.0020 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.79D-02 1.27D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.15D-03 1.69D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.32D-05 7.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.34D-07 6.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.07D-09 4.92D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.56D-12 3.41D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.17631 -11.17163 -11.17079 -11.16548 -11.15788 Alpha occ. eigenvalues -- -11.15736 -1.09377 -1.03136 -0.94898 -0.87459 Alpha occ. eigenvalues -- -0.76389 -0.75117 -0.65609 -0.64086 -0.61283 Alpha occ. eigenvalues -- -0.58273 -0.54002 -0.52154 -0.50602 -0.49930 Alpha occ. eigenvalues -- -0.47102 -0.30663 -0.27196 Alpha virt. eigenvalues -- 0.12605 0.18706 0.27116 0.28002 0.28603 Alpha virt. eigenvalues -- 0.29703 0.32959 0.34874 0.36910 0.37219 Alpha virt. eigenvalues -- 0.38874 0.39119 0.41894 0.52901 0.55386 Alpha virt. eigenvalues -- 0.58240 0.60027 0.87696 0.89707 0.91999 Alpha virt. eigenvalues -- 0.93500 0.97873 1.01323 1.02860 1.05636 Alpha virt. eigenvalues -- 1.05970 1.08037 1.11101 1.16494 1.17889 Alpha virt. eigenvalues -- 1.21862 1.29105 1.31449 1.31541 1.34573 Alpha virt. eigenvalues -- 1.36377 1.37195 1.41392 1.41836 1.43033 Alpha virt. eigenvalues -- 1.48754 1.55785 1.62256 1.63780 1.72486 Alpha virt. eigenvalues -- 1.75622 1.82079 2.08277 2.17016 2.26852 Alpha virt. eigenvalues -- 2.67902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.338180 0.392087 0.400361 0.450695 -0.038631 -0.092486 2 H 0.392087 0.458236 -0.020677 -0.046924 -0.001275 0.002313 3 H 0.400361 -0.020677 0.450525 -0.049977 0.001813 0.001729 4 C 0.450695 -0.046924 -0.049977 5.302872 0.404316 0.446064 5 H -0.038631 -0.001275 0.001813 0.404316 0.454321 -0.038619 6 C -0.092486 0.002313 0.001729 0.446064 -0.038619 5.350572 7 H 0.002331 -0.000044 0.000004 -0.046601 -0.001271 0.391638 8 H 0.001542 0.000008 0.001362 -0.050145 0.001834 0.400508 9 C -0.010965 0.000033 0.000281 -0.038805 0.000101 0.057072 10 H 0.000039 0.000000 0.000000 0.000793 -0.000005 -0.004084 11 H 0.000319 0.000000 0.000018 -0.004620 0.000541 -0.013289 12 C -0.034364 0.000785 -0.004705 -0.058527 0.000352 -0.051991 13 H 0.000314 -0.000006 0.000376 0.000358 0.000003 0.000074 14 C 0.043201 -0.003554 -0.014716 -0.045462 0.000379 -0.017408 15 H -0.005051 -0.000166 -0.001135 0.000893 -0.000009 0.000119 16 H -0.015561 -0.000756 0.001007 -0.006740 0.000375 0.000485 7 8 9 10 11 12 1 C 0.002331 0.001542 -0.010965 0.000039 0.000319 -0.034364 2 H -0.000044 0.000008 0.000033 0.000000 0.000000 0.000785 3 H 0.000004 0.001362 0.000281 0.000000 0.000018 -0.004705 4 C -0.046601 -0.050145 -0.038805 0.000793 -0.004620 -0.058527 5 H -0.001271 0.001834 0.000101 -0.000005 0.000541 0.000352 6 C 0.391638 0.400508 0.057072 -0.004084 -0.013289 -0.051991 7 H 0.455711 -0.020404 -0.005413 -0.000388 -0.000636 0.000791 8 H -0.020404 0.454940 -0.015015 -0.000335 0.001054 -0.007045 9 C -0.005413 -0.015015 5.335189 0.390669 0.398118 0.442298 10 H -0.000388 -0.000335 0.390669 0.454843 -0.020529 -0.046760 11 H -0.000636 0.001054 0.398118 -0.020529 0.450716 -0.049470 12 C 0.000791 -0.007045 0.442298 -0.046760 -0.049470 5.307294 13 H -0.000008 0.000539 -0.039368 -0.001243 0.001822 0.404323 14 C 0.000119 0.000538 -0.092485 0.002322 0.001576 0.454494 15 H 0.000000 -0.000002 0.002337 -0.000045 0.000005 -0.047154 16 H -0.000003 0.000028 0.001670 0.000007 0.001365 -0.050614 13 14 15 16 1 C 0.000314 0.043201 -0.005051 -0.015561 2 H -0.000006 -0.003554 -0.000166 -0.000756 3 H 0.000376 -0.014716 -0.001135 0.001007 4 C 0.000358 -0.045462 0.000893 -0.006740 5 H 0.000003 0.000379 -0.000009 0.000375 6 C 0.000074 -0.017408 0.000119 0.000485 7 H -0.000008 0.000119 0.000000 -0.000003 8 H 0.000539 0.000538 -0.000002 0.000028 9 C -0.039368 -0.092485 0.002337 0.001670 10 H -0.001243 0.002322 -0.000045 0.000007 11 H 0.001822 0.001576 0.000005 0.001365 12 C 0.404323 0.454494 -0.047154 -0.050614 13 H 0.454237 -0.037963 -0.001318 0.001825 14 C -0.037963 5.352647 0.393347 0.402319 15 H -0.001318 0.393347 0.460141 -0.020670 16 H 0.001825 0.402319 -0.020670 0.454272 Mulliken atomic charges: 1 1 C -0.432009 2 H 0.219939 3 H 0.233733 4 C -0.258191 5 H 0.215775 6 C -0.432698 7 H 0.224175 8 H 0.230594 9 C -0.425717 10 H 0.224716 11 H 0.233009 12 C -0.259706 13 H 0.216035 14 C -0.439355 15 H 0.218707 16 H 0.230992 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021662 4 C -0.042416 6 C 0.022071 9 C 0.032008 12 C -0.043671 14 C 0.010345 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.836520 2 H 0.534623 3 H 0.328869 4 C -0.520018 5 H 0.481723 6 C -0.826308 7 H 0.512272 8 H 0.325721 9 C -0.820607 10 H 0.531216 11 H 0.331120 12 C -0.517727 13 H 0.481007 14 C -0.844462 15 H 0.513264 16 H 0.325828 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026972 2 H 0.000000 3 H 0.000000 4 C -0.038296 5 H 0.000000 6 C 0.011685 7 H 0.000000 8 H 0.000000 9 C 0.041729 10 H 0.000000 11 H 0.000000 12 C -0.036720 13 H 0.000000 14 C -0.005370 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 582.8343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0751 Y= -0.1384 Z= -0.0040 Tot= 0.1575 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6098 YY= -38.3064 ZZ= -37.1718 XY= -4.9974 XZ= 3.0140 YZ= 1.9845 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2472 YY= 1.0563 ZZ= 2.1909 XY= -4.9974 XZ= 3.0140 YZ= 1.9845 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5479 YYY= -0.8129 ZZZ= -0.0345 XYY= -0.0809 XXY= -0.2725 XXZ= -0.3246 XZZ= 0.0136 YZZ= 0.0812 YYZ= 0.2207 XYZ= 0.1103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -396.1680 YYYY= -326.8350 ZZZZ= -90.3489 XXXY= -23.8266 XXXZ= 16.5758 YYYX= -19.2212 YYYZ= 11.2225 ZZZX= 6.1696 ZZZY= 4.1594 XXYY= -121.6432 XXZZ= -77.9766 YYZZ= -70.9820 XXYZ= 2.0489 YYXZ= 5.2275 ZZXY= -2.4186 N-N= 2.292467740410D+02 E-N=-9.966197601386D+02 KE= 2.311132383058D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.154 -5.274 74.861 0.393 0.750 46.407 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032182974 -0.023876539 -0.003374509 2 1 0.004189608 -0.000212822 -0.000220622 3 1 0.021926902 0.000885005 0.004192828 4 6 0.051157155 0.002830623 -0.005395936 5 1 -0.001219210 -0.000051873 0.000393695 6 6 -0.037536770 0.011854971 0.002536424 7 1 0.010139171 0.000117106 -0.000190817 8 1 0.019197443 -0.001211773 0.004210592 9 6 0.041091136 0.018439512 -0.001769604 10 1 -0.006766348 0.000204067 0.000058715 11 1 -0.018070100 -0.001030723 -0.003652313 12 6 -0.051829251 0.008776468 0.004682580 13 1 0.001149901 -0.000341082 -0.000348528 14 6 0.028758480 -0.016936349 0.003453724 15 1 -0.007683790 -0.000269428 0.000248700 16 1 -0.022321353 0.000822838 -0.004824929 ------------------------------------------------------------------- Cartesian Forces: Max 0.051829251 RMS 0.016924333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019504971 RMS 0.007276124 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03979 0.00746 0.01197 0.01286 0.01373 Eigenvalues --- 0.01591 0.01927 0.02206 0.02251 0.02293 Eigenvalues --- 0.02365 0.02813 0.03061 0.03116 0.03287 Eigenvalues --- 0.03362 0.06959 0.09649 0.10674 0.10774 Eigenvalues --- 0.11891 0.12302 0.12401 0.12515 0.15270 Eigenvalues --- 0.15520 0.16764 0.17675 0.27950 0.36234 Eigenvalues --- 0.36861 0.37649 0.38199 0.38582 0.39009 Eigenvalues --- 0.39029 0.39605 0.40154 0.40195 0.45886 Eigenvalues --- 0.48083 0.488281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 R8 R21 D5 1 0.36834 -0.36226 -0.24402 0.20790 0.20509 R6 D13 D7 D15 D9 1 -0.20419 0.19969 0.19199 0.18767 0.18589 RFO step: Lambda0=1.054016821D-04 Lambda=-3.51267767D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.02787077 RMS(Int)= 0.00106398 Iteration 2 RMS(Cart)= 0.00089691 RMS(Int)= 0.00072960 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00072960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02621 -0.00068 0.00000 0.00094 0.00112 2.02733 R2 2.02953 -0.00657 0.00000 -0.00490 -0.00484 2.02469 R3 2.62398 -0.01950 0.00000 -0.01047 -0.01069 2.61329 R4 5.25936 -0.00651 0.00000 -0.03147 -0.03178 5.22757 R5 4.23789 -0.00157 0.00000 -0.05760 -0.05751 4.18038 R6 4.80709 0.00418 0.00000 -0.00221 -0.00239 4.80470 R7 4.33201 0.00744 0.00000 0.04513 0.04481 4.37681 R8 4.95063 0.00072 0.00000 -0.03002 -0.03035 4.92028 R9 4.98899 -0.00063 0.00000 0.02290 0.02371 5.01271 R10 4.33238 0.00884 0.00000 0.05189 0.05147 4.38384 R11 2.03267 0.00039 0.00000 -0.00030 -0.00030 2.03237 R12 2.62398 -0.01596 0.00000 -0.01019 -0.01050 2.61348 R13 5.16577 -0.00407 0.00000 -0.01237 -0.01235 5.15342 R14 4.89397 0.00197 0.00000 0.03713 0.03779 4.93176 R15 5.18635 0.01369 0.00000 0.05853 0.05885 5.24521 R16 5.08988 -0.00090 0.00000 0.00069 0.00057 5.09045 R17 4.80975 0.00293 0.00000 0.05091 0.05142 4.86117 R18 2.02621 -0.00249 0.00000 -0.00110 -0.00093 2.02528 R19 2.02953 -0.00495 0.00000 -0.00369 -0.00362 2.02591 R20 4.22582 -0.00426 0.00000 -0.05201 -0.05184 4.17398 R21 4.84740 0.00196 0.00000 -0.00601 -0.00650 4.84090 R22 4.51320 0.00225 0.00000 0.01170 0.01141 4.52461 R23 4.98245 0.00162 0.00000 0.02158 0.02170 5.00416 R24 4.71025 0.00519 0.00000 0.02062 0.02026 4.73051 R25 4.49332 0.00128 0.00000 0.00703 0.00676 4.50008 R26 4.68107 0.00575 0.00000 0.06774 0.06819 4.74925 R27 2.02621 -0.00115 0.00000 0.00025 0.00050 2.02671 R28 2.02953 -0.00446 0.00000 -0.00343 -0.00338 2.02616 R29 2.62398 -0.01684 0.00000 -0.01071 -0.01097 2.61301 R30 2.03267 0.00039 0.00000 -0.00027 -0.00027 2.03240 R31 2.62398 -0.01812 0.00000 -0.00995 -0.01024 2.61374 R32 2.02621 -0.00246 0.00000 -0.00046 -0.00037 2.02584 R33 2.02953 -0.00676 0.00000 -0.00506 -0.00500 2.02454 A1 2.05005 -0.00075 0.00000 0.00205 0.00066 2.05071 A2 2.11917 -0.00041 0.00000 0.00322 0.00173 2.12091 A3 2.11396 0.00117 0.00000 -0.00527 -0.00744 2.10652 A4 2.05682 0.00296 0.00000 0.00949 0.00933 2.06616 A5 2.16954 -0.00582 0.00000 -0.01875 -0.01956 2.14998 A6 2.05682 0.00286 0.00000 0.00926 0.00911 2.06594 A7 2.11917 0.00158 0.00000 0.00533 0.00402 2.12320 A8 2.11396 -0.00191 0.00000 -0.00896 -0.01057 2.10339 A9 2.05005 0.00033 0.00000 0.00362 0.00241 2.05245 A10 2.05005 -0.00009 0.00000 0.00255 0.00129 2.05134 A11 2.11917 0.00021 0.00000 0.00384 0.00249 2.12167 A12 2.11396 -0.00012 0.00000 -0.00639 -0.00826 2.10570 A13 2.05682 0.00258 0.00000 0.00907 0.00893 2.06576 A14 2.16954 -0.00577 0.00000 -0.01857 -0.01940 2.15014 A15 2.05682 0.00319 0.00000 0.00950 0.00937 2.06620 A16 2.11917 0.00096 0.00000 0.00458 0.00312 2.12229 A17 2.11396 -0.00042 0.00000 -0.00786 -0.00975 2.10422 A18 2.05005 -0.00055 0.00000 0.00327 0.00187 2.05192 D1 0.00000 0.00751 0.00000 0.05812 0.05806 0.05806 D2 3.14159 -0.00132 0.00000 0.00617 0.00657 -3.13502 D3 3.14159 -0.00773 0.00000 -0.05252 -0.05242 3.08917 D4 0.00000 -0.01656 0.00000 -0.10448 -0.10391 -0.10391 D5 3.14159 -0.00035 0.00000 -0.00749 -0.00795 3.13365 D6 0.00000 0.01561 0.00000 0.09255 0.09213 0.09213 D7 0.00000 -0.00918 0.00000 -0.05945 -0.05943 -0.05943 D8 3.14159 0.00677 0.00000 0.04060 0.04064 -3.10095 D9 0.00000 -0.00879 0.00000 -0.05689 -0.05696 -0.05696 D10 3.14159 0.00002 0.00000 -0.00530 -0.00584 3.13576 D11 3.14159 0.00803 0.00000 0.04722 0.04711 -3.09448 D12 0.00000 0.01684 0.00000 0.09880 0.09823 0.09823 D13 3.14159 -0.00089 0.00000 0.00936 0.00965 -3.13194 D14 0.00000 -0.01542 0.00000 -0.09798 -0.09756 -0.09756 D15 0.00000 0.00792 0.00000 0.06095 0.06079 0.06079 D16 3.14159 -0.00661 0.00000 -0.04639 -0.04642 3.09517 Item Value Threshold Converged? Maximum Force 0.019505 0.000450 NO RMS Force 0.007276 0.000300 NO Maximum Displacement 0.083745 0.001800 NO RMS Displacement 0.028118 0.001200 NO Predicted change in Energy=-1.260959D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155144 1.461070 1.644253 2 1 0 2.180689 2.394372 2.172679 3 1 0 2.206695 1.496623 0.574663 4 6 0 2.185513 0.250796 2.312616 5 1 0 2.180998 0.260435 3.388048 6 6 0 2.161814 -0.971657 1.666304 7 1 0 2.193583 -1.895356 2.208874 8 1 0 2.202942 -1.022563 0.596237 9 6 0 -0.031233 -1.062664 1.419428 10 1 0 -0.060733 -2.030347 0.957961 11 1 0 -0.086003 -1.021947 2.489448 12 6 0 -0.045385 0.098152 0.668232 13 1 0 -0.033217 0.013068 -0.403827 14 6 0 -0.015245 1.362658 1.227846 15 1 0 -0.035996 2.246126 0.620972 16 1 0 -0.068860 1.489608 2.290285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072818 0.000000 3 H 1.071422 1.833108 0.000000 4 C 1.382894 2.148145 2.138461 0.000000 5 H 2.117314 2.455771 3.073103 1.075485 0.000000 6 C 2.432837 3.403957 2.699278 1.382994 2.117268 7 H 3.403803 4.289901 3.765148 2.148673 2.457244 8 H 2.696119 3.763125 2.519281 2.137218 3.072584 9 C 3.346643 4.172659 3.503126 2.727072 3.243459 10 H 4.191789 5.106628 4.210422 3.476251 4.022233 11 H 3.449996 4.112113 3.907181 2.609776 2.755228 12 C 2.766313 3.534316 2.652609 2.775645 3.518596 13 H 3.328703 4.148538 2.859297 3.515443 4.397983 14 C 2.212163 2.603703 2.319830 2.693752 3.271827 15 H 2.542540 2.709882 2.365071 3.431925 4.063834 16 H 2.316110 2.427530 2.849835 2.572422 2.788873 6 7 8 9 10 6 C 0.000000 7 H 1.071733 0.000000 8 H 1.072066 1.833699 0.000000 9 C 2.208774 2.503279 2.381342 0.000000 10 H 2.561696 2.581655 2.504136 1.072488 0.000000 11 H 2.394322 2.457250 2.970441 1.072195 1.833838 12 C 2.648087 3.370553 2.513197 1.382746 2.148181 13 H 3.173844 3.927712 2.659524 2.116945 2.455762 14 C 3.221934 4.056599 3.317916 2.432929 3.404025 15 H 4.034503 4.964306 3.962043 3.403769 4.289801 16 H 3.379805 4.072255 3.787068 2.697017 3.763673 11 12 13 14 15 11 H 0.000000 12 C 2.138481 0.000000 13 H 3.073285 1.075499 0.000000 14 C 2.698702 1.383132 2.117563 0.000000 15 H 3.764839 2.148515 2.456984 1.072028 0.000000 16 H 2.519498 2.137231 3.072406 1.071338 1.833032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.504385 0.708052 -0.234546 2 1 0 2.105294 1.431634 0.281474 3 1 0 1.195362 0.943353 -1.233086 4 6 0 1.243135 -0.535689 0.310666 5 1 0 1.612796 -0.749023 1.297837 6 6 0 0.479961 -1.496642 -0.327147 7 1 0 0.298909 -2.455859 0.115273 8 1 0 0.125178 -1.335435 -1.325879 9 6 0 -1.478671 -0.704947 0.317575 10 1 0 -2.074557 -1.472035 -0.137098 11 1 0 -1.139665 -0.870233 1.321247 12 6 0 -1.253392 0.505264 -0.312207 13 1 0 -1.647669 0.646873 -1.302757 14 6 0 -0.496667 1.519828 0.245538 15 1 0 -0.345638 2.451948 -0.261992 16 1 0 -0.122519 1.433585 1.245708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5317058 3.8597825 2.4099803 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9585072575 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.591258517 A.U. after 14 cycles Convg = 0.5317D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027720679 -0.016021044 -0.003401601 2 1 0.003011138 -0.000404572 -0.000657077 3 1 0.018383743 0.001781458 0.002600507 4 6 0.042603018 0.001514325 -0.002612816 5 1 -0.001184340 -0.000022393 0.000247458 6 6 -0.031919206 0.007031154 0.001247655 7 1 0.008068898 -0.000155996 -0.000214580 8 1 0.016536142 -0.002168999 0.002970083 9 6 0.034451128 0.012381583 -0.000508858 10 1 -0.005175249 0.000267844 0.000389894 11 1 -0.015257336 -0.001908293 -0.002573879 12 6 -0.043207659 0.006552127 0.002099155 13 1 0.001138576 -0.000235669 -0.000215231 14 6 0.025293760 -0.010431749 0.003309591 15 1 -0.005950668 -0.000049068 0.000380388 16 1 -0.019071268 0.001869293 -0.003060690 ------------------------------------------------------------------- Cartesian Forces: Max 0.043207659 RMS 0.013949045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013414615 RMS 0.005341829 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03976 0.00765 0.01197 0.01286 0.01372 Eigenvalues --- 0.01567 0.01928 0.02206 0.02251 0.02291 Eigenvalues --- 0.02366 0.02812 0.03060 0.03118 0.03287 Eigenvalues --- 0.03365 0.07033 0.09637 0.10647 0.10745 Eigenvalues --- 0.11881 0.12285 0.12384 0.12491 0.15260 Eigenvalues --- 0.15510 0.16762 0.17673 0.27943 0.36229 Eigenvalues --- 0.36847 0.37642 0.38187 0.38573 0.38998 Eigenvalues --- 0.39028 0.39595 0.40149 0.40191 0.45883 Eigenvalues --- 0.48062 0.489471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 R8 R21 D5 1 0.36796 -0.36228 -0.24340 0.20829 0.20557 R6 D13 D7 D15 D9 1 -0.20306 0.19857 0.19138 0.18693 0.18506 RFO step: Lambda0=3.744705291D-05 Lambda=-2.73503108D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.02447994 RMS(Int)= 0.00095634 Iteration 2 RMS(Cart)= 0.00076368 RMS(Int)= 0.00068798 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00068798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02733 -0.00031 0.00000 0.00094 0.00106 2.02839 R2 2.02469 -0.00399 0.00000 -0.00248 -0.00244 2.02226 R3 2.61329 -0.01179 0.00000 -0.00525 -0.00541 2.60789 R4 5.22757 -0.00489 0.00000 -0.03180 -0.03215 5.19543 R5 4.18038 -0.00269 0.00000 -0.05880 -0.05871 4.12167 R6 4.80470 0.00254 0.00000 -0.00691 -0.00699 4.79772 R7 4.37681 0.00583 0.00000 0.04270 0.04243 4.41924 R8 4.92028 -0.00054 0.00000 -0.03474 -0.03496 4.88533 R9 5.01271 0.00083 0.00000 0.03058 0.03130 5.04400 R10 4.38384 0.00687 0.00000 0.04795 0.04759 4.43144 R11 2.03237 0.00025 0.00000 -0.00035 -0.00035 2.03202 R12 2.61348 -0.00955 0.00000 -0.00426 -0.00445 2.60903 R13 5.15342 -0.00292 0.00000 -0.01539 -0.01548 5.13794 R14 4.93176 0.00291 0.00000 0.04470 0.04529 4.97705 R15 5.24521 0.01009 0.00000 0.04970 0.04991 5.29512 R16 5.09045 -0.00037 0.00000 -0.00067 -0.00081 5.08964 R17 4.86117 0.00389 0.00000 0.05880 0.05923 4.92041 R18 2.02528 -0.00143 0.00000 -0.00009 0.00000 2.02528 R19 2.02591 -0.00305 0.00000 -0.00198 -0.00192 2.02399 R20 4.17398 -0.00462 0.00000 -0.05922 -0.05908 4.11490 R21 4.84090 0.00065 0.00000 -0.01574 -0.01604 4.82486 R22 4.52461 0.00152 0.00000 0.00853 0.00825 4.53286 R23 5.00416 0.00171 0.00000 0.01781 0.01784 5.02200 R24 4.73051 0.00358 0.00000 0.01215 0.01196 4.74247 R25 4.50008 0.00079 0.00000 0.00529 0.00504 4.50512 R26 4.74925 0.00622 0.00000 0.07645 0.07680 4.82605 R27 2.02671 -0.00060 0.00000 0.00066 0.00082 2.02753 R28 2.02616 -0.00273 0.00000 -0.00180 -0.00175 2.02441 R29 2.61301 -0.01006 0.00000 -0.00463 -0.00480 2.60821 R30 2.03240 0.00025 0.00000 -0.00034 -0.00034 2.03206 R31 2.61374 -0.01095 0.00000 -0.00505 -0.00525 2.60849 R32 2.02584 -0.00141 0.00000 0.00026 0.00030 2.02613 R33 2.02454 -0.00412 0.00000 -0.00260 -0.00255 2.02199 A1 2.05071 -0.00083 0.00000 -0.00185 -0.00315 2.04756 A2 2.12091 -0.00049 0.00000 -0.00091 -0.00226 2.11865 A3 2.10652 0.00015 0.00000 -0.00682 -0.00873 2.09779 A4 2.06616 0.00207 0.00000 0.00657 0.00638 2.07253 A5 2.14998 -0.00434 0.00000 -0.01483 -0.01560 2.13438 A6 2.06594 0.00197 0.00000 0.00599 0.00581 2.07174 A7 2.12320 0.00082 0.00000 -0.00001 -0.00140 2.12180 A8 2.10339 -0.00184 0.00000 -0.00850 -0.01013 2.09327 A9 2.05245 -0.00008 0.00000 0.00005 -0.00130 2.05116 A10 2.05134 -0.00040 0.00000 -0.00094 -0.00227 2.04907 A11 2.12167 -0.00010 0.00000 -0.00064 -0.00203 2.11964 A12 2.10570 -0.00071 0.00000 -0.00739 -0.00919 2.09651 A13 2.06576 0.00180 0.00000 0.00612 0.00593 2.07168 A14 2.15014 -0.00431 0.00000 -0.01481 -0.01560 2.13454 A15 2.06620 0.00221 0.00000 0.00644 0.00626 2.07246 A16 2.12229 0.00043 0.00000 -0.00032 -0.00166 2.12063 A17 2.10422 -0.00084 0.00000 -0.00796 -0.00967 2.09455 A18 2.05192 -0.00067 0.00000 -0.00084 -0.00219 2.04973 D1 0.05806 0.00643 0.00000 0.05574 0.05562 0.11368 D2 -3.13502 -0.00048 0.00000 0.00342 0.00362 -3.13140 D3 3.08917 -0.00638 0.00000 -0.04896 -0.04873 3.04044 D4 -0.10391 -0.01329 0.00000 -0.10128 -0.10073 -0.20464 D5 3.13365 -0.00081 0.00000 -0.00815 -0.00835 3.12530 D6 0.09213 0.01247 0.00000 0.09371 0.09333 0.18546 D7 -0.05943 -0.00772 0.00000 -0.06045 -0.06031 -0.11974 D8 -3.10095 0.00556 0.00000 0.04141 0.04138 -3.05958 D9 -0.05696 -0.00743 0.00000 -0.05793 -0.05787 -0.11483 D10 3.13576 -0.00054 0.00000 -0.00554 -0.00581 3.12995 D11 -3.09448 0.00652 0.00000 0.04606 0.04587 -3.04862 D12 0.09823 0.01341 0.00000 0.09845 0.09792 0.19616 D13 -3.13194 -0.00019 0.00000 0.00589 0.00598 -3.12596 D14 -0.09756 -0.01240 0.00000 -0.09670 -0.09630 -0.19386 D15 0.06079 0.00671 0.00000 0.05830 0.05807 0.11886 D16 3.09517 -0.00550 0.00000 -0.04429 -0.04421 3.05096 Item Value Threshold Converged? Maximum Force 0.013415 0.000450 NO RMS Force 0.005342 0.000300 NO Maximum Displacement 0.065499 0.001800 NO RMS Displacement 0.024664 0.001200 NO Predicted change in Energy=-9.939303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137895 1.446203 1.631923 2 1 0 2.186518 2.387615 2.145268 3 1 0 2.238496 1.461962 0.566646 4 6 0 2.198445 0.249854 2.317180 5 1 0 2.189419 0.268632 3.392278 6 6 0 2.149475 -0.971315 1.674912 7 1 0 2.212252 -1.893500 2.217360 8 1 0 2.233294 -1.017899 0.608162 9 6 0 -0.010679 -1.051537 1.412494 10 1 0 -0.063684 -2.018941 0.951533 11 1 0 -0.110431 -1.007032 2.478181 12 6 0 -0.058955 0.106660 0.663349 13 1 0 -0.043654 0.029002 -0.409055 14 6 0 -0.005777 1.360156 1.238932 15 1 0 -0.058530 2.251741 0.645744 16 1 0 -0.103377 1.466772 2.299113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.070133 1.830733 0.000000 4 C 1.380034 2.144695 2.129596 0.000000 5 H 2.118532 2.458685 3.067677 1.075301 0.000000 6 C 2.417928 3.391905 2.675260 1.380638 2.118588 7 H 3.391442 4.281799 3.739608 2.145721 2.460847 8 H 2.670016 3.736631 2.480215 2.128181 3.067310 9 C 3.302003 4.146372 3.477345 2.718879 3.240806 10 H 4.161383 5.089809 4.191045 3.482765 4.033200 11 H 3.433582 4.112230 3.907346 2.633741 2.784278 12 C 2.749302 3.527179 2.669171 2.802056 3.539559 13 H 3.306540 4.130532 2.865934 3.536685 4.415221 14 C 2.181096 2.585204 2.345015 2.693322 3.263006 15 H 2.538843 2.703197 2.430295 3.448939 4.065642 16 H 2.338561 2.472901 2.913045 2.603766 2.808462 6 7 8 9 10 6 C 0.000000 7 H 1.071735 0.000000 8 H 1.071051 1.832112 0.000000 9 C 2.177513 2.509608 2.384009 0.000000 10 H 2.553207 2.607285 2.529051 1.072924 0.000000 11 H 2.398685 2.499742 2.998356 1.071270 1.832157 12 C 2.657528 3.402054 2.553838 1.380207 2.145054 13 H 3.186434 3.960199 2.704667 2.118182 2.458795 14 C 3.204832 4.057493 3.326629 2.417935 3.391791 15 H 4.040119 4.980908 3.993046 3.391436 4.281619 16 H 3.377756 4.081697 3.806960 2.671436 3.737345 11 12 13 14 15 11 H 0.000000 12 C 2.129924 0.000000 13 H 3.068217 1.075321 0.000000 14 C 2.673998 1.380353 2.118789 0.000000 15 H 3.739000 2.145153 2.460364 1.072184 0.000000 16 H 2.480287 2.127817 3.066746 1.069989 1.830797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.400980 0.848305 -0.241523 2 1 0 1.943691 1.632846 0.250517 3 1 0 1.106980 1.016443 -1.256648 4 6 0 1.303399 -0.413191 0.309476 5 1 0 1.692155 -0.577006 1.298569 6 6 0 0.620259 -1.439003 -0.312770 7 1 0 0.564217 -2.418505 0.118565 8 1 0 0.290330 -1.324462 -1.325280 9 6 0 -1.381121 -0.844052 0.305351 10 1 0 -1.917294 -1.660772 -0.138103 11 1 0 -1.066132 -0.955755 1.323154 12 6 0 -1.308785 0.388903 -0.310735 13 1 0 -1.710744 0.494991 -1.302445 14 6 0 -0.635413 1.455358 0.250175 15 1 0 -0.599279 2.411831 -0.232975 16 1 0 -0.299832 1.402465 1.264800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5668428 3.8796018 2.4261829 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 230.4943232834 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601070350 A.U. after 14 cycles Convg = 0.4961D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022834822 -0.010544310 -0.003011867 2 1 0.001970763 -0.000450656 -0.000923382 3 1 0.014727452 0.002395943 0.001493109 4 6 0.034320584 0.000697018 -0.000946416 5 1 -0.001083006 0.000004167 0.000185466 6 6 -0.026266606 0.004101548 0.000359393 7 1 0.006000389 -0.000367593 -0.000342320 8 1 0.013768148 -0.002831962 0.002106582 9 6 0.027953810 0.008209126 0.000256734 10 1 -0.003673415 0.000265558 0.000684295 11 1 -0.012402608 -0.002560611 -0.001788546 12 6 -0.034838275 0.004769065 0.000567891 13 1 0.001053104 -0.000155012 -0.000162564 14 6 0.021219895 -0.006237269 0.002858759 15 1 -0.004317719 0.000143967 0.000515537 16 1 -0.015597693 0.002561023 -0.001852672 ------------------------------------------------------------------- Cartesian Forces: Max 0.034838275 RMS 0.011209305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010286161 RMS 0.003887136 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03963 0.00802 0.01195 0.01285 0.01372 Eigenvalues --- 0.01568 0.01930 0.02206 0.02251 0.02284 Eigenvalues --- 0.02384 0.02809 0.03056 0.03138 0.03281 Eigenvalues --- 0.03378 0.07175 0.09604 0.10569 0.10660 Eigenvalues --- 0.11854 0.12238 0.12344 0.12427 0.15230 Eigenvalues --- 0.15478 0.16756 0.17671 0.27920 0.36212 Eigenvalues --- 0.36805 0.37613 0.38150 0.38546 0.38967 Eigenvalues --- 0.39027 0.39571 0.40115 0.40190 0.45874 Eigenvalues --- 0.48007 0.491901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 R8 R21 D5 1 0.36889 -0.36177 -0.24219 0.20875 0.20563 R6 D13 D7 D15 D9 1 -0.20177 0.19689 0.19097 0.18494 0.18432 RFO step: Lambda0=1.929487871D-05 Lambda=-2.00230437D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.02136698 RMS(Int)= 0.00081965 Iteration 2 RMS(Cart)= 0.00060889 RMS(Int)= 0.00061354 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00061354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 -0.00007 0.00000 0.00097 0.00102 2.02941 R2 2.02226 -0.00218 0.00000 -0.00046 -0.00041 2.02185 R3 2.60789 -0.00650 0.00000 -0.00053 -0.00058 2.60730 R4 5.19543 -0.00359 0.00000 -0.03247 -0.03280 5.16263 R5 4.12167 -0.00308 0.00000 -0.06079 -0.06062 4.06105 R6 4.79772 0.00136 0.00000 -0.01323 -0.01321 4.78451 R7 4.41924 0.00429 0.00000 0.03847 0.03829 4.45753 R8 4.88533 -0.00123 0.00000 -0.04040 -0.04049 4.84484 R9 5.04400 0.00178 0.00000 0.03916 0.03968 5.08369 R10 4.43144 0.00502 0.00000 0.04180 0.04150 4.47293 R11 2.03202 0.00019 0.00000 -0.00021 -0.00021 2.03181 R12 2.60903 -0.00512 0.00000 0.00005 0.00000 2.60902 R13 5.13794 -0.00210 0.00000 -0.01713 -0.01732 5.12062 R14 4.97705 0.00338 0.00000 0.05388 0.05431 5.03136 R15 5.29512 0.00705 0.00000 0.04000 0.04004 5.33516 R16 5.08964 -0.00008 0.00000 -0.00263 -0.00278 5.08686 R17 4.92041 0.00426 0.00000 0.06742 0.06771 4.98812 R18 2.02528 -0.00062 0.00000 0.00086 0.00087 2.02615 R19 2.02399 -0.00174 0.00000 -0.00068 -0.00063 2.02336 R20 4.11490 -0.00450 0.00000 -0.06261 -0.06243 4.05247 R21 4.82486 -0.00023 0.00000 -0.02423 -0.02433 4.80053 R22 4.53286 0.00089 0.00000 0.00571 0.00543 4.53829 R23 5.02200 0.00153 0.00000 0.01477 0.01470 5.03670 R24 4.74247 0.00223 0.00000 0.00271 0.00269 4.74516 R25 4.50512 0.00041 0.00000 0.00495 0.00476 4.50988 R26 4.82605 0.00612 0.00000 0.08662 0.08684 4.91290 R27 2.02753 -0.00023 0.00000 0.00093 0.00098 2.02852 R28 2.02441 -0.00152 0.00000 -0.00047 -0.00041 2.02399 R29 2.60821 -0.00537 0.00000 -0.00019 -0.00024 2.60798 R30 2.03206 0.00019 0.00000 -0.00021 -0.00021 2.03185 R31 2.60849 -0.00601 0.00000 -0.00044 -0.00051 2.60798 R32 2.02613 -0.00066 0.00000 0.00095 0.00094 2.02708 R33 2.02199 -0.00226 0.00000 -0.00058 -0.00055 2.02143 A1 2.04756 -0.00102 0.00000 -0.00716 -0.00835 2.03921 A2 2.11865 -0.00057 0.00000 -0.00507 -0.00625 2.11239 A3 2.09779 -0.00020 0.00000 -0.00524 -0.00683 2.09096 A4 2.07253 0.00129 0.00000 0.00290 0.00266 2.07519 A5 2.13438 -0.00297 0.00000 -0.01012 -0.01087 2.12351 A6 2.07174 0.00122 0.00000 0.00252 0.00228 2.07403 A7 2.12180 0.00025 0.00000 -0.00488 -0.00617 2.11563 A8 2.09327 -0.00146 0.00000 -0.00609 -0.00757 2.08569 A9 2.05116 -0.00057 0.00000 -0.00570 -0.00703 2.04412 A10 2.04907 -0.00079 0.00000 -0.00644 -0.00773 2.04135 A11 2.11964 -0.00035 0.00000 -0.00514 -0.00640 2.11323 A12 2.09651 -0.00077 0.00000 -0.00562 -0.00721 2.08930 A13 2.07168 0.00110 0.00000 0.00266 0.00242 2.07411 A14 2.13454 -0.00294 0.00000 -0.01005 -0.01083 2.12371 A15 2.07246 0.00138 0.00000 0.00269 0.00247 2.07493 A16 2.12063 0.00004 0.00000 -0.00486 -0.00606 2.11457 A17 2.09455 -0.00080 0.00000 -0.00563 -0.00708 2.08747 A18 2.04973 -0.00093 0.00000 -0.00646 -0.00772 2.04201 D1 0.11368 0.00518 0.00000 0.05334 0.05316 0.16684 D2 -3.13140 -0.00009 0.00000 -0.00007 -0.00008 -3.13148 D3 3.04044 -0.00490 0.00000 -0.04411 -0.04385 2.99659 D4 -0.20464 -0.01017 0.00000 -0.09751 -0.09709 -0.30174 D5 3.12530 -0.00087 0.00000 -0.00431 -0.00425 3.12105 D6 0.18546 0.00964 0.00000 0.09435 0.09405 0.27952 D7 -0.11974 -0.00614 0.00000 -0.05767 -0.05743 -0.17717 D8 -3.05958 0.00438 0.00000 0.04099 0.04087 -3.01871 D9 -0.11483 -0.00595 0.00000 -0.05583 -0.05566 -0.17048 D10 3.12995 -0.00069 0.00000 -0.00231 -0.00230 3.12765 D11 -3.04862 0.00502 0.00000 0.04327 0.04306 -3.00556 D12 0.19616 0.01029 0.00000 0.09679 0.09642 0.29258 D13 -3.12596 0.00006 0.00000 0.00159 0.00150 -3.12446 D14 -0.19386 -0.00957 0.00000 -0.09513 -0.09480 -0.28866 D15 0.11886 0.00534 0.00000 0.05514 0.05489 0.17375 D16 3.05096 -0.00429 0.00000 -0.04159 -0.04141 3.00954 Item Value Threshold Converged? Maximum Force 0.010286 0.000450 NO RMS Force 0.003887 0.000300 NO Maximum Displacement 0.061020 0.001800 NO RMS Displacement 0.021472 0.001200 NO Predicted change in Energy=-7.543381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.120342 1.434980 1.618559 2 1 0 2.189288 2.380954 2.122226 3 1 0 2.266437 1.440281 0.558678 4 6 0 2.211237 0.248812 2.317405 5 1 0 2.196852 0.276500 3.392141 6 6 0 2.136160 -0.974518 1.681810 7 1 0 2.226343 -1.891804 2.229583 8 1 0 2.263240 -1.025654 0.619892 9 6 0 0.010449 -1.043830 1.407366 10 1 0 -0.063143 -2.008129 0.941540 11 1 0 -0.132843 -1.004737 2.468069 12 6 0 -0.072454 0.115230 0.662829 13 1 0 -0.053093 0.045023 -0.409912 14 6 0 0.004299 1.361419 1.250833 15 1 0 -0.076742 2.256972 0.665971 16 1 0 -0.135667 1.456874 2.307029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073919 0.000000 3 H 1.069915 1.826335 0.000000 4 C 1.379726 2.141170 2.125033 0.000000 5 H 2.119794 2.457940 3.063942 1.075189 0.000000 6 C 2.410380 3.384669 2.666393 1.380635 2.119897 7 H 3.384092 4.274267 3.727777 2.142470 2.460478 8 H 2.659412 3.723903 2.466697 2.123327 3.063556 9 C 3.262016 4.121590 3.461294 2.709716 3.234649 10 H 4.132912 5.072624 4.179121 3.487060 4.041355 11 H 3.427934 4.120049 3.921789 2.662479 2.814775 12 C 2.731944 3.518355 2.690171 2.823245 3.553154 13 H 3.281843 4.110544 2.874914 3.550631 4.423962 14 C 2.149017 2.563778 2.366975 2.691849 3.251083 15 H 2.531852 2.696470 2.483745 3.463350 4.064912 16 H 2.358824 2.508684 2.971046 2.639599 2.830441 6 7 8 9 10 6 C 0.000000 7 H 1.072195 0.000000 8 H 1.070716 1.828300 0.000000 9 C 2.144474 2.511033 2.386527 0.000000 10 H 2.540331 2.629512 2.545736 1.073444 0.000000 11 H 2.401560 2.531703 3.026121 1.071051 1.828098 12 C 2.665304 3.430360 2.599793 1.380082 2.141592 13 H 3.194933 3.989243 2.751771 2.119466 2.458039 14 C 3.191736 4.059420 3.346494 2.410345 3.384385 15 H 4.046158 4.996141 4.031535 3.384163 4.274015 16 H 3.385819 4.098626 3.842412 2.661628 3.725059 11 12 13 14 15 11 H 0.000000 12 C 2.125291 0.000000 13 H 3.064495 1.075210 0.000000 14 C 2.664426 1.380083 2.119969 0.000000 15 H 3.726855 2.141749 2.459837 1.072682 0.000000 16 H 2.466875 2.123064 3.062991 1.069697 1.826664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.304858 0.952520 -0.247700 2 1 0 1.797852 1.780356 0.226584 3 1 0 1.039128 1.073833 -1.276967 4 6 0 1.343312 -0.310491 0.306348 5 1 0 1.740413 -0.430919 1.298235 6 6 0 0.724222 -1.386336 -0.298166 7 1 0 0.774433 -2.368436 0.129106 8 1 0 0.426303 -1.315061 -1.324128 9 6 0 -1.290160 -0.948614 0.292963 10 1 0 -1.777814 -1.798418 -0.145568 11 1 0 -1.010231 -1.027793 1.323749 12 6 0 -1.345578 0.292858 -0.307289 13 1 0 -1.748412 0.370861 -1.301129 14 6 0 -0.736965 1.397065 0.253910 15 1 0 -0.798511 2.361362 -0.211912 16 1 0 -0.441295 1.372209 1.281633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853026 3.9048621 2.4387908 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 230.8617549760 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.608519165 A.U. after 14 cycles Convg = 0.4638D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017792433 -0.006918331 -0.002204756 2 1 0.001081748 -0.000374205 -0.000963398 3 1 0.011073130 0.002440082 0.000780007 4 6 0.026348213 0.000280610 -0.000327479 5 1 -0.000872568 0.000025981 0.000155933 6 6 -0.020515354 0.002647150 -0.000092667 7 1 0.004011193 -0.000492793 -0.000419211 8 1 0.010879901 -0.002948443 0.001434469 9 6 0.021529257 0.005481086 0.000548571 10 1 -0.002313362 0.000159458 0.000801162 11 1 -0.009535361 -0.002665005 -0.001211846 12 6 -0.026770820 0.003453996 0.000040680 13 1 0.000851806 -0.000090510 -0.000142566 14 6 0.016834125 -0.003918486 0.002083818 15 1 -0.002798624 0.000260971 0.000557814 16 1 -0.012010852 0.002658437 -0.001040532 ------------------------------------------------------------------- Cartesian Forces: Max 0.026770820 RMS 0.008614271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007576073 RMS 0.002798464 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03942 0.00825 0.01193 0.01284 0.01371 Eigenvalues --- 0.01600 0.01929 0.02205 0.02247 0.02275 Eigenvalues --- 0.02416 0.02805 0.03050 0.03156 0.03271 Eigenvalues --- 0.03403 0.07193 0.09553 0.10441 0.10527 Eigenvalues --- 0.11815 0.12162 0.12295 0.12346 0.15179 Eigenvalues --- 0.15424 0.16748 0.17668 0.27881 0.36180 Eigenvalues --- 0.36738 0.37569 0.38082 0.38507 0.38924 Eigenvalues --- 0.39027 0.39542 0.40034 0.40191 0.45859 Eigenvalues --- 0.47927 0.492901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 R8 R21 D5 1 0.37091 -0.36056 -0.24028 0.20935 0.20510 R6 D13 D7 D9 D15 1 -0.20028 0.19477 0.19059 0.18361 0.18180 RFO step: Lambda0=1.441210479D-05 Lambda=-1.35910899D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.01955478 RMS(Int)= 0.00071940 Iteration 2 RMS(Cart)= 0.00051913 RMS(Int)= 0.00053433 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00053433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02941 0.00009 0.00000 0.00106 0.00108 2.03049 R2 2.02185 -0.00100 0.00000 0.00109 0.00113 2.02298 R3 2.60730 -0.00342 0.00000 0.00241 0.00241 2.60971 R4 5.16263 -0.00251 0.00000 -0.03190 -0.03221 5.13042 R5 4.06105 -0.00285 0.00000 -0.06330 -0.06308 3.99798 R6 4.78451 0.00054 0.00000 -0.02282 -0.02276 4.76174 R7 4.45753 0.00295 0.00000 0.03263 0.03248 4.49001 R8 4.84484 -0.00141 0.00000 -0.04738 -0.04740 4.79743 R9 5.08369 0.00202 0.00000 0.04439 0.04480 5.12849 R10 4.47293 0.00339 0.00000 0.03315 0.03288 4.50581 R11 2.03181 0.00017 0.00000 -0.00003 -0.00003 2.03179 R12 2.60902 -0.00254 0.00000 0.00234 0.00237 2.61139 R13 5.12062 -0.00147 0.00000 -0.01751 -0.01775 5.10287 R14 5.03136 0.00320 0.00000 0.05941 0.05974 5.09110 R15 5.33516 0.00475 0.00000 0.03420 0.03417 5.36932 R16 5.08686 0.00003 0.00000 -0.00464 -0.00481 5.08205 R17 4.98812 0.00391 0.00000 0.07234 0.07258 5.06070 R18 2.02615 -0.00006 0.00000 0.00165 0.00161 2.02776 R19 2.02336 -0.00086 0.00000 0.00047 0.00052 2.02388 R20 4.05247 -0.00388 0.00000 -0.06363 -0.06343 3.98904 R21 4.80053 -0.00070 0.00000 -0.03272 -0.03271 4.76782 R22 4.53829 0.00047 0.00000 0.00325 0.00297 4.54126 R23 5.03670 0.00116 0.00000 0.01174 0.01158 5.04827 R24 4.74516 0.00114 0.00000 -0.00949 -0.00941 4.73575 R25 4.50988 0.00023 0.00000 0.00592 0.00575 4.51563 R26 4.91290 0.00533 0.00000 0.09269 0.09287 5.00576 R27 2.02852 0.00006 0.00000 0.00121 0.00120 2.02972 R28 2.02399 -0.00074 0.00000 0.00062 0.00068 2.02468 R29 2.60798 -0.00259 0.00000 0.00237 0.00240 2.61038 R30 2.03185 0.00016 0.00000 -0.00003 -0.00003 2.03182 R31 2.60798 -0.00318 0.00000 0.00237 0.00235 2.61033 R32 2.02708 -0.00017 0.00000 0.00151 0.00147 2.02855 R33 2.02143 -0.00104 0.00000 0.00099 0.00101 2.02245 A1 2.03921 -0.00107 0.00000 -0.01147 -0.01252 2.02669 A2 2.11239 -0.00052 0.00000 -0.00750 -0.00848 2.10391 A3 2.09096 -0.00032 0.00000 -0.00445 -0.00576 2.08521 A4 2.07519 0.00070 0.00000 0.00004 -0.00025 2.07494 A5 2.12351 -0.00192 0.00000 -0.00748 -0.00826 2.11525 A6 2.07403 0.00068 0.00000 0.00000 -0.00027 2.07376 A7 2.11563 -0.00005 0.00000 -0.00786 -0.00892 2.10671 A8 2.08569 -0.00105 0.00000 -0.00421 -0.00547 2.08022 A9 2.04412 -0.00087 0.00000 -0.01115 -0.01234 2.03178 A10 2.04135 -0.00099 0.00000 -0.01135 -0.01247 2.02887 A11 2.11323 -0.00042 0.00000 -0.00780 -0.00883 2.10440 A12 2.08930 -0.00067 0.00000 -0.00433 -0.00565 2.08366 A13 2.07411 0.00059 0.00000 0.00007 -0.00021 2.07390 A14 2.12371 -0.00190 0.00000 -0.00737 -0.00817 2.11554 A15 2.07493 0.00076 0.00000 -0.00013 -0.00040 2.07453 A16 2.11457 -0.00014 0.00000 -0.00763 -0.00864 2.10593 A17 2.08747 -0.00064 0.00000 -0.00421 -0.00544 2.08203 A18 2.04201 -0.00104 0.00000 -0.01134 -0.01246 2.02954 D1 0.16684 0.00386 0.00000 0.05011 0.04991 0.21675 D2 -3.13148 -0.00009 0.00000 -0.00520 -0.00531 -3.13679 D3 2.99659 -0.00350 0.00000 -0.03941 -0.03914 2.95745 D4 -0.30174 -0.00745 0.00000 -0.09471 -0.09436 -0.39610 D5 3.12105 -0.00059 0.00000 0.00349 0.00369 3.12474 D6 0.27952 0.00719 0.00000 0.09534 0.09509 0.37461 D7 -0.17717 -0.00453 0.00000 -0.05178 -0.05149 -0.22866 D8 -3.01871 0.00325 0.00000 0.04008 0.03991 -2.97880 D9 -0.17048 -0.00443 0.00000 -0.05115 -0.05093 -0.22141 D10 3.12765 -0.00048 0.00000 0.00413 0.00428 3.13193 D11 -3.00556 0.00363 0.00000 0.04000 0.03978 -2.96578 D12 0.29258 0.00758 0.00000 0.09527 0.09499 0.38757 D13 -3.12446 -0.00002 0.00000 -0.00452 -0.00470 -3.12916 D14 -0.28866 -0.00711 0.00000 -0.09464 -0.09434 -0.38300 D15 0.17375 0.00394 0.00000 0.05077 0.05051 0.22426 D16 3.00954 -0.00314 0.00000 -0.03935 -0.03913 2.97041 Item Value Threshold Converged? Maximum Force 0.007576 0.000450 NO RMS Force 0.002798 0.000300 NO Maximum Displacement 0.055983 0.001800 NO RMS Displacement 0.019625 0.001200 NO Predicted change in Energy=-5.441586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.102358 1.426337 1.605069 2 1 0 2.187830 2.374656 2.102976 3 1 0 2.290237 1.428725 0.551174 4 6 0 2.224414 0.247702 2.314352 5 1 0 2.203653 0.283551 3.388729 6 6 0 2.122433 -0.979202 1.686722 7 1 0 2.233860 -1.890095 2.242856 8 1 0 2.292511 -1.041635 0.631166 9 6 0 0.031373 -1.038223 1.404008 10 1 0 -0.058287 -1.998089 0.930441 11 1 0 -0.152965 -1.011370 2.459103 12 6 0 -0.086283 0.123275 0.665618 13 1 0 -0.061929 0.060103 -0.407442 14 6 0 0.015480 1.364611 1.262938 15 1 0 -0.088685 2.261596 0.682519 16 1 0 -0.165292 1.456432 2.313790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074489 0.000000 3 H 1.070514 1.820265 0.000000 4 C 1.381000 2.137745 2.123193 0.000000 5 H 2.120769 2.454818 3.061150 1.075175 0.000000 6 C 2.407008 3.380223 2.667534 1.381887 2.120841 7 H 3.379761 4.267293 3.725525 2.139013 2.457372 8 H 2.659987 3.721321 2.471656 2.121354 3.060746 9 C 3.225439 4.097146 3.451901 2.700325 3.225679 10 H 4.104900 5.053789 4.171626 3.488483 4.045421 11 H 3.429033 4.131745 3.945059 2.694094 2.845114 12 C 2.714901 3.508034 2.713879 2.841324 3.561576 13 H 3.255908 4.089104 2.885265 3.559596 4.426478 14 C 2.115638 2.538693 2.384374 2.689302 3.236631 15 H 2.519807 2.685704 2.523925 3.474058 4.060917 16 H 2.376011 2.534712 3.022781 2.678007 2.853602 6 7 8 9 10 6 C 0.000000 7 H 1.073046 0.000000 8 H 1.070992 1.822325 0.000000 9 C 2.110911 2.506053 2.389569 0.000000 10 H 2.523021 2.643489 2.555508 1.074081 0.000000 11 H 2.403132 2.552617 3.053297 1.071413 1.821918 12 C 2.671430 3.453173 2.648936 1.381354 2.138014 13 H 3.199550 4.012231 2.799272 2.120466 2.454812 14 C 3.179985 4.058887 3.372541 2.407024 3.379904 15 H 4.049721 5.006537 4.072355 3.379906 4.267002 16 H 3.399884 4.118277 3.887462 2.662645 3.722744 11 12 13 14 15 11 H 0.000000 12 C 2.123312 0.000000 13 H 3.061604 1.075194 0.000000 14 C 2.665421 1.381326 2.120826 0.000000 15 H 3.724606 2.138389 2.456685 1.073461 0.000000 16 H 2.472107 2.121325 3.060314 1.070233 1.820770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.211290 1.037998 -0.252605 2 1 0 1.656374 1.900009 0.209309 3 1 0 0.979342 1.128200 -1.293789 4 6 0 1.371869 -0.216711 0.301544 5 1 0 1.770049 -0.297760 1.296976 6 6 0 0.810137 -1.335134 -0.284287 7 1 0 0.952757 -2.308378 0.144531 8 1 0 0.549304 -1.305588 -1.322611 9 6 0 -1.201384 -1.035066 0.281119 10 1 0 -1.643126 -1.910463 -0.157280 11 1 0 -0.960297 -1.097256 1.323201 12 6 0 -1.372305 0.205373 -0.302179 13 1 0 -1.771848 0.258899 -1.298945 14 6 0 -0.819641 1.341366 0.256520 15 1 0 -0.967567 2.302525 -0.198024 16 1 0 -0.564780 1.342854 1.295963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5945991 3.9342047 2.4495447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.1473332127 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613894148 A.U. after 14 cycles Convg = 0.3277D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012735191 -0.004145448 -0.001331633 2 1 0.000411459 -0.000265592 -0.000812844 3 1 0.007510565 0.002068572 0.000332400 4 6 0.018558783 0.000080716 -0.000142313 5 1 -0.000582570 0.000034203 0.000140389 6 6 -0.014678783 0.001684322 -0.000267224 7 1 0.002275518 -0.000482770 -0.000399016 8 1 0.007858857 -0.002587335 0.000885081 9 6 0.015190904 0.003364599 0.000559464 10 1 -0.001199446 0.000051552 0.000726771 11 1 -0.006671150 -0.002300868 -0.000761474 12 6 -0.018886318 0.002335181 -0.000055621 13 1 0.000568268 -0.000048346 -0.000134884 14 6 0.012261505 -0.002372751 0.001270572 15 1 -0.001495516 0.000274459 0.000487214 16 1 -0.008386886 0.002309504 -0.000496883 ------------------------------------------------------------------- Cartesian Forces: Max 0.018886318 RMS 0.006079573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005141823 RMS 0.001886361 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03915 0.00842 0.01192 0.01283 0.01370 Eigenvalues --- 0.01622 0.01924 0.02202 0.02235 0.02265 Eigenvalues --- 0.02449 0.02798 0.03040 0.03157 0.03261 Eigenvalues --- 0.03431 0.07150 0.09483 0.10262 0.10353 Eigenvalues --- 0.11768 0.12064 0.12211 0.12282 0.15108 Eigenvalues --- 0.15345 0.16736 0.17668 0.27827 0.36140 Eigenvalues --- 0.36654 0.37519 0.37979 0.38462 0.38877 Eigenvalues --- 0.39026 0.39513 0.39910 0.40187 0.45839 Eigenvalues --- 0.47828 0.493331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 R8 R21 D5 1 0.37308 -0.35928 -0.23812 0.20994 0.20379 R6 D13 D7 D9 D15 1 -0.19865 0.19250 0.18962 0.18238 0.17826 RFO step: Lambda0=9.780424291D-06 Lambda=-7.97969967D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.01855465 RMS(Int)= 0.00063856 Iteration 2 RMS(Cart)= 0.00047229 RMS(Int)= 0.00044973 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00044973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03049 0.00015 0.00000 0.00108 0.00107 2.03156 R2 2.02298 -0.00026 0.00000 0.00222 0.00225 2.02523 R3 2.60971 -0.00154 0.00000 0.00451 0.00455 2.61426 R4 5.13042 -0.00155 0.00000 -0.03022 -0.03048 5.09994 R5 3.99798 -0.00229 0.00000 -0.06613 -0.06588 3.93210 R6 4.76174 0.00000 0.00000 -0.03482 -0.03474 4.72700 R7 4.49001 0.00176 0.00000 0.02415 0.02400 4.51401 R8 4.79743 -0.00127 0.00000 -0.05471 -0.05470 4.74273 R9 5.12849 0.00183 0.00000 0.04676 0.04709 5.17558 R10 4.50581 0.00195 0.00000 0.02114 0.02091 4.52672 R11 2.03179 0.00015 0.00000 0.00021 0.00021 2.03199 R12 2.61139 -0.00099 0.00000 0.00397 0.00404 2.61543 R13 5.10287 -0.00092 0.00000 -0.01732 -0.01759 5.08529 R14 5.09110 0.00261 0.00000 0.06203 0.06230 5.15340 R15 5.36932 0.00296 0.00000 0.03029 0.03019 5.39952 R16 5.08205 0.00007 0.00000 -0.00673 -0.00691 5.07513 R17 5.06070 0.00313 0.00000 0.07428 0.07449 5.13519 R18 2.02776 0.00024 0.00000 0.00208 0.00200 2.02977 R19 2.02388 -0.00027 0.00000 0.00152 0.00157 2.02545 R20 3.98904 -0.00298 0.00000 -0.06441 -0.06418 3.92486 R21 4.76782 -0.00084 0.00000 -0.04174 -0.04167 4.72615 R22 4.54126 0.00016 0.00000 -0.00061 -0.00087 4.54039 R23 5.04827 0.00078 0.00000 0.00822 0.00799 5.05626 R24 4.73575 0.00036 0.00000 -0.02388 -0.02374 4.71201 R25 4.51563 0.00012 0.00000 0.00609 0.00592 4.52155 R26 5.00576 0.00412 0.00000 0.09571 0.09587 5.10163 R27 2.02972 0.00021 0.00000 0.00133 0.00129 2.03101 R28 2.02468 -0.00024 0.00000 0.00150 0.00156 2.02624 R29 2.61038 -0.00094 0.00000 0.00424 0.00433 2.61471 R30 2.03182 0.00015 0.00000 0.00019 0.00019 2.03202 R31 2.61033 -0.00146 0.00000 0.00435 0.00437 2.61469 R32 2.02855 0.00011 0.00000 0.00181 0.00176 2.03031 R33 2.02245 -0.00027 0.00000 0.00222 0.00225 2.02470 A1 2.02669 -0.00092 0.00000 -0.01439 -0.01525 2.01144 A2 2.10391 -0.00039 0.00000 -0.00898 -0.00974 2.09417 A3 2.08521 -0.00032 0.00000 -0.00372 -0.00475 2.08045 A4 2.07494 0.00027 0.00000 -0.00252 -0.00284 2.07209 A5 2.11525 -0.00107 0.00000 -0.00564 -0.00645 2.10880 A6 2.07376 0.00029 0.00000 -0.00221 -0.00251 2.07125 A7 2.10671 -0.00016 0.00000 -0.00962 -0.01043 2.09628 A8 2.08022 -0.00066 0.00000 -0.00256 -0.00359 2.07664 A9 2.03178 -0.00091 0.00000 -0.01532 -0.01630 2.01548 A10 2.02887 -0.00094 0.00000 -0.01481 -0.01572 2.01316 A11 2.10440 -0.00034 0.00000 -0.00926 -0.01004 2.09436 A12 2.08366 -0.00051 0.00000 -0.00328 -0.00433 2.07933 A13 2.07390 0.00023 0.00000 -0.00225 -0.00254 2.07136 A14 2.11554 -0.00107 0.00000 -0.00556 -0.00640 2.10915 A15 2.07453 0.00033 0.00000 -0.00253 -0.00284 2.07169 A16 2.10593 -0.00018 0.00000 -0.00936 -0.01015 2.09578 A17 2.08203 -0.00044 0.00000 -0.00295 -0.00396 2.07807 A18 2.02954 -0.00094 0.00000 -0.01499 -0.01593 2.01362 D1 0.21675 0.00258 0.00000 0.04526 0.04506 0.26181 D2 -3.13679 -0.00017 0.00000 -0.01140 -0.01155 3.13485 D3 2.95745 -0.00226 0.00000 -0.03502 -0.03477 2.92268 D4 -0.39610 -0.00502 0.00000 -0.09167 -0.09137 -0.48747 D5 3.12474 -0.00024 0.00000 0.01326 0.01352 3.13826 D6 0.37461 0.00497 0.00000 0.09652 0.09631 0.47092 D7 -0.22866 -0.00299 0.00000 -0.04339 -0.04310 -0.27176 D8 -2.97880 0.00221 0.00000 0.03987 0.03969 -2.93911 D9 -0.22141 -0.00295 0.00000 -0.04451 -0.04427 -0.26568 D10 3.13193 -0.00020 0.00000 0.01206 0.01228 -3.13898 D11 -2.96578 0.00239 0.00000 0.03717 0.03697 -2.92881 D12 0.38757 0.00514 0.00000 0.09375 0.09352 0.48109 D13 -3.12916 -0.00018 0.00000 -0.01230 -0.01251 3.14151 D14 -0.38300 -0.00487 0.00000 -0.09425 -0.09398 -0.47698 D15 0.22426 0.00259 0.00000 0.04427 0.04401 0.26827 D16 2.97041 -0.00210 0.00000 -0.03768 -0.03745 2.93296 Item Value Threshold Converged? Maximum Force 0.005142 0.000450 NO RMS Force 0.001886 0.000300 NO Maximum Displacement 0.052690 0.001800 NO RMS Displacement 0.018621 0.001200 NO Predicted change in Energy=-3.509167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083807 1.420035 1.592324 2 1 0 2.181390 2.368944 2.088098 3 1 0 2.308808 1.426465 0.544522 4 6 0 2.238094 0.246589 2.308587 5 1 0 2.210792 0.289410 3.382671 6 6 0 2.108299 -0.984449 1.689535 7 1 0 2.233470 -1.888335 2.256128 8 1 0 2.320393 -1.063878 0.641913 9 6 0 0.051917 -1.034361 1.402286 10 1 0 -0.048541 -1.989140 0.919150 11 1 0 -0.170069 -1.025124 2.451255 12 6 0 -0.100579 0.130378 0.671125 13 1 0 -0.071121 0.073463 -0.402260 14 6 0 0.028068 1.368806 1.274612 15 1 0 -0.092760 2.265388 0.695077 16 1 0 -0.191261 1.464181 2.318999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075054 0.000000 3 H 1.071707 1.813043 0.000000 4 C 1.383406 2.134531 2.123448 0.000000 5 H 2.121268 2.449744 3.059017 1.075284 0.000000 6 C 2.406573 3.377786 2.676521 1.384025 2.121304 7 H 3.377624 4.260911 3.731376 2.135573 2.451976 8 H 2.670033 3.727605 2.492274 2.121768 3.058620 9 C 3.191982 4.072772 3.447460 2.691019 3.214815 10 H 4.077075 5.033083 4.166989 3.486792 4.045406 11 H 3.434606 4.144989 3.973757 2.727060 2.874723 12 C 2.698771 3.496623 2.738798 2.857303 3.566540 13 H 3.230377 4.067544 2.896734 3.565268 4.424868 14 C 2.080776 2.509747 2.395439 2.685645 3.220759 15 H 2.501423 2.668892 2.548330 3.480207 4.053887 16 H 2.388710 2.549781 3.066029 2.717426 2.877732 6 7 8 9 10 6 C 0.000000 7 H 1.074106 0.000000 8 H 1.071823 1.814656 0.000000 9 C 2.076947 2.493489 2.392702 0.000000 10 H 2.500971 2.646743 2.558284 1.074762 0.000000 11 H 2.402672 2.561290 3.078575 1.072240 1.814233 12 C 2.675658 3.469182 2.699668 1.383643 2.134615 13 H 3.200727 4.028252 2.846609 2.121037 2.449686 14 C 3.168175 4.054150 3.401913 2.406675 3.377576 15 H 4.049080 5.010153 4.112195 3.377784 4.260654 16 H 3.417600 4.137950 3.938541 2.672492 3.728990 11 12 13 14 15 11 H 0.000000 12 C 2.123411 0.000000 13 H 3.059286 1.075297 0.000000 14 C 2.674817 1.383636 2.121238 0.000000 15 H 3.730631 2.135159 2.451357 1.074393 0.000000 16 H 2.492905 2.121966 3.058395 1.071423 1.813494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.118600 1.111190 -0.255948 2 1 0 1.515214 2.000890 0.198887 3 1 0 0.920884 1.184174 -1.306727 4 6 0 1.392441 -0.127946 0.294836 5 1 0 1.787105 -0.173499 1.294036 6 6 0 0.884289 -1.283896 -0.271810 7 1 0 1.106746 -2.240251 0.163623 8 1 0 0.664335 -1.294820 -1.320765 9 6 0 -1.113056 -1.109507 0.270323 10 1 0 -1.508142 -2.005815 -0.172005 11 1 0 -0.910217 -1.167345 1.321613 12 6 0 -1.392074 0.122079 -0.295197 13 1 0 -1.786220 0.153387 -1.295163 14 6 0 -0.890072 1.286783 0.257893 15 1 0 -1.114444 2.236566 -0.191427 16 1 0 -0.676030 1.314495 1.307353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5977614 3.9677548 2.4591302 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.3946678369 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617357104 A.U. after 12 cycles Convg = 0.8896D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007734252 -0.001928453 -0.000555633 2 1 0.000016901 -0.000140913 -0.000511296 3 1 0.004185614 0.001381522 0.000077660 4 6 0.011001838 0.000007069 -0.000117771 5 1 -0.000262986 0.000029112 0.000126061 6 6 -0.008889649 0.000880904 -0.000242751 7 1 0.000956773 -0.000362611 -0.000257610 8 1 0.004747212 -0.001819453 0.000422603 9 6 0.009063792 0.001624147 0.000387536 10 1 -0.000425912 -0.000033911 0.000478191 11 1 -0.003879414 -0.001567619 -0.000388998 12 6 -0.011228377 0.001339115 0.000006434 13 1 0.000253277 -0.000023795 -0.000126541 14 6 0.007574502 -0.001187149 0.000554534 15 1 -0.000527543 0.000206927 0.000298204 16 1 -0.004851777 0.001595108 -0.000150625 ------------------------------------------------------------------- Cartesian Forces: Max 0.011228377 RMS 0.003617863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002943486 RMS 0.001087757 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03884 0.00857 0.01190 0.01282 0.01368 Eigenvalues --- 0.01642 0.01916 0.02196 0.02220 0.02254 Eigenvalues --- 0.02477 0.02790 0.03027 0.03139 0.03255 Eigenvalues --- 0.03451 0.07072 0.09393 0.10036 0.10150 Eigenvalues --- 0.11713 0.11958 0.12110 0.12224 0.15017 Eigenvalues --- 0.15242 0.16721 0.17669 0.27762 0.36093 Eigenvalues --- 0.36561 0.37466 0.37840 0.38418 0.38835 Eigenvalues --- 0.39026 0.39485 0.39748 0.40170 0.45810 Eigenvalues --- 0.47711 0.493371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 R8 R21 D5 1 0.37507 -0.35816 -0.23591 0.21045 0.20178 R6 D13 D7 D9 D15 1 -0.19687 0.19027 0.18797 0.18060 0.17471 RFO step: Lambda0=4.882754168D-06 Lambda=-3.40595748D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.01853723 RMS(Int)= 0.00057863 Iteration 2 RMS(Cart)= 0.00046040 RMS(Int)= 0.00037197 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00037197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03156 0.00015 0.00000 0.00100 0.00098 2.03253 R2 2.02523 0.00012 0.00000 0.00290 0.00293 2.02816 R3 2.61426 -0.00042 0.00000 0.00613 0.00619 2.62045 R4 5.09994 -0.00072 0.00000 -0.02806 -0.02830 5.07164 R5 3.93210 -0.00153 0.00000 -0.07004 -0.06977 3.86232 R6 4.72700 -0.00024 0.00000 -0.04822 -0.04811 4.67889 R7 4.51401 0.00076 0.00000 0.01191 0.01174 4.52575 R8 4.74273 -0.00087 0.00000 -0.06173 -0.06168 4.68106 R9 5.17558 0.00131 0.00000 0.04545 0.04572 5.22130 R10 4.52672 0.00078 0.00000 0.00505 0.00486 4.53159 R11 2.03199 0.00013 0.00000 0.00049 0.00049 2.03248 R12 2.61543 -0.00011 0.00000 0.00532 0.00542 2.62085 R13 5.08529 -0.00044 0.00000 -0.01708 -0.01735 5.06793 R14 5.15340 0.00174 0.00000 0.06097 0.06119 5.21459 R15 5.39952 0.00153 0.00000 0.02722 0.02707 5.42659 R16 5.07513 0.00008 0.00000 -0.00938 -0.00958 5.06555 R17 5.13519 0.00206 0.00000 0.07239 0.07260 5.20779 R18 2.02977 0.00032 0.00000 0.00216 0.00206 2.03183 R19 2.02545 0.00008 0.00000 0.00244 0.00250 2.02796 R20 3.92486 -0.00192 0.00000 -0.06594 -0.06569 3.85918 R21 4.72615 -0.00068 0.00000 -0.05035 -0.05023 4.67592 R22 4.54039 -0.00006 0.00000 -0.00744 -0.00765 4.53274 R23 5.05626 0.00043 0.00000 0.00394 0.00367 5.05993 R24 4.71201 -0.00007 0.00000 -0.03875 -0.03858 4.67343 R25 4.52155 0.00000 0.00000 0.00344 0.00325 4.52480 R26 5.10163 0.00263 0.00000 0.09484 0.09499 5.19662 R27 2.03101 0.00025 0.00000 0.00131 0.00124 2.03225 R28 2.02624 0.00004 0.00000 0.00214 0.00220 2.02844 R29 2.61471 -0.00004 0.00000 0.00576 0.00588 2.62059 R30 2.03202 0.00013 0.00000 0.00047 0.00047 2.03249 R31 2.61469 -0.00044 0.00000 0.00588 0.00592 2.62062 R32 2.03031 0.00021 0.00000 0.00185 0.00178 2.03209 R33 2.02470 0.00015 0.00000 0.00311 0.00314 2.02784 A1 2.01144 -0.00059 0.00000 -0.01555 -0.01622 1.99522 A2 2.09417 -0.00022 0.00000 -0.00981 -0.01037 2.08381 A3 2.08045 -0.00025 0.00000 -0.00321 -0.00398 2.07647 A4 2.07209 0.00000 0.00000 -0.00475 -0.00506 2.06703 A5 2.10880 -0.00041 0.00000 -0.00417 -0.00500 2.10380 A6 2.07125 0.00003 0.00000 -0.00419 -0.00448 2.06677 A7 2.09628 -0.00015 0.00000 -0.01077 -0.01134 2.08494 A8 2.07664 -0.00033 0.00000 -0.00115 -0.00197 2.07467 A9 2.01548 -0.00067 0.00000 -0.01765 -0.01842 1.99706 A10 2.01316 -0.00065 0.00000 -0.01643 -0.01713 1.99603 A11 2.09436 -0.00020 0.00000 -0.01001 -0.01056 2.08380 A12 2.07933 -0.00033 0.00000 -0.00247 -0.00327 2.07605 A13 2.07136 -0.00001 0.00000 -0.00430 -0.00460 2.06676 A14 2.10915 -0.00042 0.00000 -0.00422 -0.00508 2.10407 A15 2.07169 0.00005 0.00000 -0.00456 -0.00486 2.06683 A16 2.09578 -0.00015 0.00000 -0.01047 -0.01104 2.08474 A17 2.07807 -0.00025 0.00000 -0.00195 -0.00275 2.07532 A18 2.01362 -0.00063 0.00000 -0.01685 -0.01758 1.99603 D1 0.26181 0.00139 0.00000 0.03856 0.03837 0.30018 D2 3.13485 -0.00022 0.00000 -0.01762 -0.01779 3.11706 D3 2.92268 -0.00123 0.00000 -0.03184 -0.03162 2.89106 D4 -0.48747 -0.00284 0.00000 -0.08803 -0.08778 -0.57525 D5 3.13826 0.00002 0.00000 0.02329 0.02358 -3.12134 D6 0.47092 0.00291 0.00000 0.09732 0.09716 0.56807 D7 -0.27176 -0.00159 0.00000 -0.03295 -0.03266 -0.30442 D8 -2.93911 0.00129 0.00000 0.04108 0.04092 -2.89819 D9 -0.26568 -0.00160 0.00000 -0.03611 -0.03587 -0.30156 D10 -3.13898 0.00002 0.00000 0.02009 0.02032 -3.11865 D11 -2.92881 0.00132 0.00000 0.03553 0.03535 -2.89345 D12 0.48109 0.00294 0.00000 0.09173 0.09155 0.57264 D13 3.14151 -0.00026 0.00000 -0.02070 -0.02093 3.12058 D14 -0.47698 -0.00282 0.00000 -0.09353 -0.09331 -0.57030 D15 0.26827 0.00137 0.00000 0.03547 0.03523 0.30350 D16 2.93296 -0.00119 0.00000 -0.03736 -0.03715 2.89581 Item Value Threshold Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.051209 0.001800 NO RMS Displacement 0.018622 0.001200 NO Predicted change in Energy=-1.737135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.064330 1.416097 1.581303 2 1 0 2.169792 2.363982 2.078539 3 1 0 2.320812 1.432690 0.539276 4 6 0 2.252022 0.245571 2.300697 5 1 0 2.219887 0.293825 3.374676 6 6 0 2.093463 -0.989735 1.690484 7 1 0 2.224893 -1.886214 2.269362 8 1 0 2.345592 -1.090977 0.652299 9 6 0 0.072238 -1.032178 1.401730 10 1 0 -0.034034 -1.981414 0.907580 11 1 0 -0.182975 -1.044657 2.444278 12 6 0 -0.115163 0.136267 0.678742 13 1 0 -0.082298 0.084572 -0.395058 14 6 0 0.042504 1.373440 1.285106 15 1 0 -0.088099 2.268026 0.702862 16 1 0 -0.212256 1.479076 2.322145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075570 0.000000 3 H 1.073256 1.805393 0.000000 4 C 1.386682 2.131615 2.125226 0.000000 5 H 2.121292 2.442956 3.057236 1.075543 0.000000 6 C 2.408484 3.376956 2.691673 1.386896 2.121323 7 H 3.377050 4.254835 3.743998 2.132188 2.444241 8 H 2.688415 3.741899 2.526317 2.124225 3.056929 9 C 3.161444 4.048667 3.446082 2.681836 3.203622 10 H 4.049706 5.011034 4.163778 3.482282 4.042701 11 H 3.442444 4.157896 4.004401 2.759441 2.903604 12 C 2.683798 3.484704 2.762993 2.871628 3.570062 13 H 3.207331 4.047999 2.909525 3.569603 4.422073 14 C 2.043853 2.477108 2.398012 2.680575 3.205131 15 H 2.475963 2.645707 2.554878 3.481317 4.045103 16 H 2.394924 2.552755 3.097936 2.755842 2.903095 6 7 8 9 10 6 C 0.000000 7 H 1.075197 0.000000 8 H 1.073148 1.806063 0.000000 9 C 2.042188 2.473073 2.394419 0.000000 10 H 2.474391 2.639368 2.553559 1.075420 0.000000 11 H 2.398623 2.556686 3.099513 1.073403 1.805862 12 C 2.677598 3.477983 2.749934 1.386757 2.131554 13 H 3.199618 4.038101 2.893704 2.121193 2.442846 14 C 3.155212 4.044370 3.431911 2.408627 3.376897 15 H 4.043219 5.006153 4.148290 3.377199 4.254712 16 H 3.436621 4.155438 3.992010 2.689702 3.742693 11 12 13 14 15 11 H 0.000000 12 C 2.125158 0.000000 13 H 3.057306 1.075545 0.000000 14 C 2.691043 1.386771 2.121251 0.000000 15 H 3.743715 2.132068 2.443959 1.075337 0.000000 16 H 2.526856 2.124462 3.056914 1.073085 1.805529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.024147 1.176743 -0.257555 2 1 0 1.370158 2.088995 0.195131 3 1 0 0.856660 1.244180 -1.315515 4 6 0 1.406711 -0.040381 0.285714 5 1 0 1.796771 -0.053853 1.287944 6 6 0 0.951025 -1.230628 -0.261225 7 1 0 1.243523 -2.163944 0.185335 8 1 0 0.774057 -1.280785 -1.318492 9 6 0 -1.022533 -1.176339 0.260938 10 1 0 -1.368171 -2.090088 -0.188646 11 1 0 -0.853434 -1.239754 1.319039 12 6 0 -1.406347 0.038907 -0.285831 13 1 0 -1.795871 0.048908 -1.288313 14 6 0 -0.952865 1.231278 0.257989 15 1 0 -1.246020 2.162870 -0.192063 16 1 0 -0.778502 1.285989 1.315399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5966076 4.0066340 2.4680452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.6405524905 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619064275 A.U. after 12 cycles Convg = 0.5135D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002846983 -0.000227349 -0.000034539 2 1 -0.000072059 0.000001466 -0.000126883 3 1 0.001285366 0.000514651 -0.000040434 4 6 0.003826873 -0.000017962 -0.000057804 5 1 0.000006491 0.000013953 0.000091140 6 6 -0.003237071 0.000150577 -0.000084495 7 1 0.000162949 -0.000191738 -0.000022453 8 1 0.001654651 -0.000744266 0.000041087 9 6 0.003230974 0.000246742 0.000117808 10 1 -0.000041711 -0.000101257 0.000117182 11 1 -0.001285495 -0.000596104 -0.000074760 12 6 -0.003934647 0.000422790 0.000028994 13 1 -0.000012800 -0.000010032 -0.000095045 14 6 0.002844459 -0.000197872 0.000068416 15 1 -0.000001719 0.000107956 0.000028201 16 1 -0.001579279 0.000628445 0.000043586 ------------------------------------------------------------------- Cartesian Forces: Max 0.003934647 RMS 0.001273796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000997284 RMS 0.000386060 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.03854 0.00874 0.01190 0.01282 0.01367 Eigenvalues --- 0.01660 0.01907 0.02186 0.02203 0.02244 Eigenvalues --- 0.02496 0.02779 0.03012 0.03110 0.03251 Eigenvalues --- 0.03455 0.06968 0.09277 0.09771 0.09937 Eigenvalues --- 0.11651 0.11854 0.12012 0.12166 0.14909 Eigenvalues --- 0.15120 0.16700 0.17666 0.27688 0.36042 Eigenvalues --- 0.36465 0.37411 0.37681 0.38381 0.38800 Eigenvalues --- 0.39025 0.39452 0.39570 0.40137 0.45771 Eigenvalues --- 0.47579 0.493051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 R8 R21 D5 1 0.37647 -0.35767 -0.23414 0.21048 0.19939 R6 D13 D7 D9 D15 1 -0.19531 0.18808 0.18561 0.17821 0.17154 RFO step: Lambda0=8.471229482D-07 Lambda=-5.08852120D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01160056 RMS(Int)= 0.00018054 Iteration 2 RMS(Cart)= 0.00015507 RMS(Int)= 0.00010600 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00011 0.00000 0.00057 0.00054 2.03308 R2 2.02816 0.00020 0.00000 0.00187 0.00187 2.03003 R3 2.62045 0.00018 0.00000 0.00467 0.00471 2.62516 R4 5.07164 -0.00008 0.00000 -0.01401 -0.01409 5.05755 R5 3.86232 -0.00066 0.00000 -0.04369 -0.04361 3.81872 R6 4.67889 -0.00018 0.00000 -0.03503 -0.03497 4.64392 R7 4.52575 0.00003 0.00000 -0.00368 -0.00374 4.52201 R8 4.68106 -0.00029 0.00000 -0.03789 -0.03785 4.64321 R9 5.22130 0.00059 0.00000 0.02455 0.02462 5.24592 R10 4.53159 -0.00001 0.00000 -0.00980 -0.00984 4.52175 R11 2.03248 0.00009 0.00000 0.00054 0.00054 2.03302 R12 2.62085 0.00028 0.00000 0.00410 0.00415 2.62501 R13 5.06793 -0.00005 0.00000 -0.00927 -0.00937 5.05856 R14 5.21459 0.00070 0.00000 0.03284 0.03289 5.24748 R15 5.42659 0.00039 0.00000 0.01404 0.01395 5.44054 R16 5.06555 0.00007 0.00000 -0.00712 -0.00719 5.05836 R17 5.20779 0.00082 0.00000 0.03905 0.03910 5.24689 R18 2.03183 0.00023 0.00000 0.00128 0.00123 2.03306 R19 2.02796 0.00021 0.00000 0.00194 0.00196 2.02992 R20 3.85918 -0.00078 0.00000 -0.03967 -0.03958 3.81959 R21 4.67592 -0.00026 0.00000 -0.03210 -0.03203 4.64389 R22 4.53274 -0.00016 0.00000 -0.01088 -0.01093 4.52181 R23 5.05993 0.00015 0.00000 -0.00059 -0.00069 5.05924 R24 4.67343 -0.00011 0.00000 -0.02931 -0.02923 4.64420 R25 4.52480 -0.00010 0.00000 -0.00255 -0.00262 4.52217 R26 5.19662 0.00100 0.00000 0.05173 0.05177 5.24839 R27 2.03225 0.00019 0.00000 0.00081 0.00077 2.03302 R28 2.02844 0.00014 0.00000 0.00151 0.00152 2.02996 R29 2.62059 0.00032 0.00000 0.00436 0.00442 2.62502 R30 2.03249 0.00009 0.00000 0.00052 0.00052 2.03301 R31 2.62062 0.00013 0.00000 0.00453 0.00456 2.62518 R32 2.03209 0.00018 0.00000 0.00106 0.00102 2.03311 R33 2.02784 0.00025 0.00000 0.00216 0.00218 2.03002 A1 1.99522 -0.00017 0.00000 -0.00871 -0.00888 1.98633 A2 2.08381 -0.00005 0.00000 -0.00631 -0.00644 2.07737 A3 2.07647 -0.00014 0.00000 -0.00150 -0.00169 2.07478 A4 2.06703 -0.00011 0.00000 -0.00403 -0.00410 2.06293 A5 2.10380 0.00006 0.00000 -0.00084 -0.00113 2.10267 A6 2.06677 -0.00009 0.00000 -0.00366 -0.00372 2.06305 A7 2.08494 -0.00009 0.00000 -0.00721 -0.00734 2.07760 A8 2.07467 -0.00008 0.00000 0.00024 0.00001 2.07468 A9 1.99706 -0.00025 0.00000 -0.01050 -0.01070 1.98636 A10 1.99603 -0.00022 0.00000 -0.00944 -0.00963 1.98640 A11 2.08380 -0.00005 0.00000 -0.00627 -0.00639 2.07741 A12 2.07605 -0.00015 0.00000 -0.00100 -0.00120 2.07486 A13 2.06676 -0.00011 0.00000 -0.00371 -0.00378 2.06298 A14 2.10407 0.00004 0.00000 -0.00105 -0.00134 2.10273 A15 2.06683 -0.00008 0.00000 -0.00382 -0.00389 2.06294 A16 2.08474 -0.00009 0.00000 -0.00704 -0.00717 2.07757 A17 2.07532 -0.00009 0.00000 -0.00043 -0.00064 2.07468 A18 1.99603 -0.00019 0.00000 -0.00968 -0.00987 1.98616 D1 0.30018 0.00038 0.00000 0.01679 0.01673 0.31692 D2 3.11706 -0.00014 0.00000 -0.01336 -0.01344 3.10361 D3 2.89106 -0.00040 0.00000 -0.01853 -0.01845 2.87261 D4 -0.57525 -0.00092 0.00000 -0.04869 -0.04863 -0.62388 D5 -3.12134 0.00009 0.00000 0.01842 0.01853 -3.10281 D6 0.56807 0.00099 0.00000 0.05633 0.05631 0.62439 D7 -0.30442 -0.00043 0.00000 -0.01180 -0.01172 -0.31614 D8 -2.89819 0.00047 0.00000 0.02611 0.02606 -2.87213 D9 -0.30156 -0.00045 0.00000 -0.01476 -0.01468 -0.31624 D10 -3.11865 0.00007 0.00000 0.01561 0.01571 -3.10294 D11 -2.89345 0.00044 0.00000 0.02123 0.02117 -2.87229 D12 0.57264 0.00097 0.00000 0.05160 0.05156 0.62420 D13 3.12058 -0.00018 0.00000 -0.01677 -0.01687 3.10371 D14 -0.57030 -0.00095 0.00000 -0.05372 -0.05369 -0.62398 D15 0.30350 0.00035 0.00000 0.01358 0.01351 0.31701 D16 2.89581 -0.00042 0.00000 -0.02337 -0.02331 2.87250 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.034870 0.001800 NO RMS Displacement 0.011634 0.001200 NO Predicted change in Energy=-2.617575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052215 1.415892 1.577006 2 1 0 2.160665 2.361791 2.077989 3 1 0 2.323080 1.442008 0.537798 4 6 0 2.259980 0.245073 2.295212 5 1 0 2.228410 0.295268 3.369404 6 6 0 2.084112 -0.993009 1.690394 7 1 0 2.216099 -1.884615 2.277818 8 1 0 2.357318 -1.109429 0.658076 9 6 0 0.084006 -1.032483 1.401535 10 1 0 -0.023919 -1.978060 0.899895 11 1 0 -0.187108 -1.059343 2.440621 12 6 0 -0.123616 0.138711 0.684045 13 1 0 -0.092058 0.089193 -0.390174 14 6 0 0.052374 1.376541 1.289554 15 1 0 -0.080360 2.268486 0.702760 16 1 0 -0.220489 1.492349 2.322087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 H 1.074245 1.801268 0.000000 4 C 1.389174 2.130151 2.127237 0.000000 5 H 2.121211 2.437798 3.056463 1.075827 0.000000 6 C 2.411780 3.377984 2.704606 1.389094 2.121215 7 H 3.378069 4.251467 3.755734 2.130212 2.437950 8 H 2.704583 3.755556 2.554500 2.127056 3.056320 9 C 3.146296 4.036236 3.447115 2.676877 3.199046 10 H 4.035806 4.999463 4.163699 3.479285 4.042212 11 H 3.447780 4.165057 4.022255 2.776848 2.921016 12 C 2.676343 3.478952 2.776021 2.879010 3.573190 13 H 3.198098 4.041200 2.919611 3.573189 4.422834 14 C 2.020777 2.457079 2.392807 2.676769 3.198446 15 H 2.457458 2.630999 2.546920 3.479554 4.041658 16 H 2.392943 2.546647 3.107405 2.776535 2.920100 6 7 8 9 10 6 C 0.000000 7 H 1.075848 0.000000 8 H 1.074187 1.801228 0.000000 9 C 2.021242 2.457604 2.393031 0.000000 10 H 2.457440 2.631556 2.546230 1.075828 0.000000 11 H 2.392839 2.546170 3.107102 1.074209 1.801251 12 C 2.677235 3.479687 2.777330 1.389098 2.130082 13 H 3.199318 4.042485 2.921466 2.121173 2.437715 14 C 3.146967 4.036522 3.448417 2.411833 3.378018 15 H 4.037043 5.000279 4.165884 3.378121 4.251494 16 H 3.447786 4.164470 4.022844 2.704610 3.755664 11 12 13 14 15 11 H 0.000000 12 C 2.127186 0.000000 13 H 3.056397 1.075823 0.000000 14 C 2.704781 1.389186 2.121229 0.000000 15 H 3.755796 2.130297 2.438024 1.075877 0.000000 16 H 2.554662 2.127182 3.056420 1.074240 1.801179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972984 -1.208962 0.257150 2 1 0 1.293334 -2.130028 -0.197254 3 1 0 0.818500 -1.279473 1.317888 4 6 0 1.412368 -0.004747 -0.278211 5 1 0 1.802848 -0.006479 -1.280671 6 6 0 0.981658 1.202802 0.256482 7 1 0 1.307873 2.121413 -0.198695 8 1 0 0.828175 1.275008 1.317192 9 6 0 -0.973384 1.209085 -0.256542 10 1 0 -1.293497 2.129805 0.198658 11 1 0 -0.819197 1.280331 -1.317237 12 6 0 -1.412347 0.004529 0.278201 13 1 0 -1.802830 0.005584 1.280656 14 6 0 -0.981262 -1.202736 -0.257070 15 1 0 -1.307911 -2.121665 0.197222 16 1 0 -0.827397 -1.274318 -1.317821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917521 4.0329784 2.4720208 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7685528990 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321983 A.U. after 12 cycles Convg = 0.5524D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110728 0.000122142 -0.000045268 2 1 0.000005739 0.000078066 0.000069161 3 1 0.000008431 -0.000015966 0.000003201 4 6 -0.000001079 -0.000045338 0.000000230 5 1 0.000049695 -0.000000957 0.000014103 6 6 -0.000014071 -0.000011541 -0.000011828 7 1 -0.000004095 -0.000065729 0.000087926 8 1 -0.000016839 0.000004538 -0.000048507 9 6 0.000007371 -0.000041024 0.000008332 10 1 -0.000003245 -0.000095606 -0.000076673 11 1 0.000000645 0.000019279 0.000022223 12 6 -0.000005663 -0.000045843 0.000011699 13 1 -0.000052435 -0.000001254 -0.000017703 14 6 0.000108145 0.000072092 0.000060446 15 1 0.000021632 0.000046892 -0.000090001 16 1 0.000006496 -0.000019751 0.000012658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122142 RMS 0.000049020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000124270 RMS 0.000043934 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.03838 0.00882 0.01191 0.01282 0.01367 Eigenvalues --- 0.01671 0.01901 0.02178 0.02195 0.02239 Eigenvalues --- 0.02512 0.02773 0.03000 0.03091 0.03247 Eigenvalues --- 0.03453 0.06893 0.09199 0.09608 0.09821 Eigenvalues --- 0.11610 0.11795 0.11960 0.12132 0.14845 Eigenvalues --- 0.15048 0.16684 0.17659 0.27644 0.36011 Eigenvalues --- 0.36412 0.37379 0.37594 0.38365 0.38787 Eigenvalues --- 0.39025 0.39405 0.39497 0.40109 0.45744 Eigenvalues --- 0.47495 0.492601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R5 R8 R21 D5 1 0.37580 -0.35904 -0.23462 0.20905 0.19849 R6 D13 D7 D9 D15 1 -0.19574 0.18629 0.18373 0.17627 0.17024 RFO step: Lambda0=4.298988382D-08 Lambda=-1.05668370D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091797 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00008 0.00000 0.00020 0.00020 2.03328 R2 2.03003 0.00002 0.00000 0.00000 0.00000 2.03003 R3 2.62516 0.00012 0.00000 0.00022 0.00022 2.62537 R4 5.05755 0.00004 0.00000 0.00097 0.00097 5.05853 R5 3.81872 -0.00007 0.00000 -0.00069 -0.00069 3.81802 R6 4.64392 0.00000 0.00000 -0.00040 -0.00040 4.64353 R7 4.52201 -0.00006 0.00000 -0.00146 -0.00146 4.52055 R8 4.64321 0.00003 0.00000 0.00050 0.00050 4.64371 R9 5.24592 0.00005 0.00000 0.00157 0.00157 5.24749 R10 4.52175 -0.00006 0.00000 -0.00129 -0.00129 4.52046 R11 2.03302 0.00001 0.00000 0.00006 0.00006 2.03308 R12 2.62501 0.00007 0.00000 0.00034 0.00034 2.62535 R13 5.05856 0.00003 0.00000 -0.00003 -0.00003 5.05853 R14 5.24748 0.00002 0.00000 0.00002 0.00002 5.24750 R15 5.44054 -0.00004 0.00000 0.00019 0.00019 5.44073 R16 5.05836 0.00000 0.00000 0.00007 0.00007 5.05843 R17 5.24689 0.00003 0.00000 0.00068 0.00068 5.24757 R18 2.03306 0.00009 0.00000 0.00021 0.00021 2.03327 R19 2.02992 0.00006 0.00000 0.00011 0.00011 2.03003 R20 3.81959 -0.00003 0.00000 -0.00126 -0.00126 3.81833 R21 4.64389 0.00004 0.00000 -0.00015 -0.00015 4.64374 R22 4.52181 -0.00003 0.00000 -0.00100 -0.00100 4.52081 R23 5.05924 0.00000 0.00000 -0.00067 -0.00067 5.05857 R24 4.64420 0.00003 0.00000 -0.00042 -0.00042 4.64378 R25 4.52217 -0.00004 0.00000 -0.00131 -0.00131 4.52086 R26 5.24839 0.00000 0.00000 -0.00073 -0.00073 5.24766 R27 2.03302 0.00010 0.00000 0.00024 0.00024 2.03326 R28 2.02996 0.00003 0.00000 0.00006 0.00006 2.03002 R29 2.62502 0.00008 0.00000 0.00033 0.00033 2.62534 R30 2.03301 0.00002 0.00000 0.00006 0.00006 2.03307 R31 2.62518 0.00010 0.00000 0.00021 0.00021 2.62539 R32 2.03311 0.00009 0.00000 0.00018 0.00018 2.03329 R33 2.03002 0.00003 0.00000 0.00002 0.00002 2.03004 A1 1.98633 0.00004 0.00000 0.00019 0.00019 1.98652 A2 2.07737 0.00000 0.00000 -0.00031 -0.00031 2.07706 A3 2.07478 -0.00005 0.00000 -0.00015 -0.00015 2.07463 A4 2.06293 -0.00003 0.00000 -0.00012 -0.00012 2.06281 A5 2.10267 0.00006 0.00000 0.00052 0.00052 2.10319 A6 2.06305 -0.00003 0.00000 -0.00023 -0.00023 2.06282 A7 2.07760 -0.00003 0.00000 -0.00052 -0.00052 2.07708 A8 2.07468 0.00000 0.00000 0.00006 0.00006 2.07474 A9 1.98636 0.00003 0.00000 0.00011 0.00011 1.98647 A10 1.98640 0.00003 0.00000 0.00010 0.00010 1.98650 A11 2.07741 0.00001 0.00000 -0.00028 -0.00028 2.07712 A12 2.07486 -0.00003 0.00000 -0.00018 -0.00018 2.07468 A13 2.06298 -0.00003 0.00000 -0.00016 -0.00016 2.06282 A14 2.10273 0.00006 0.00000 0.00044 0.00044 2.10317 A15 2.06294 -0.00002 0.00000 -0.00014 -0.00014 2.06280 A16 2.07757 -0.00004 0.00000 -0.00052 -0.00052 2.07705 A17 2.07468 -0.00003 0.00000 0.00003 0.00003 2.07471 A18 1.98616 0.00006 0.00000 0.00031 0.00031 1.98647 D1 0.31692 -0.00003 0.00000 -0.00110 -0.00110 0.31582 D2 3.10361 -0.00001 0.00000 -0.00062 -0.00062 3.10299 D3 2.87261 -0.00002 0.00000 -0.00153 -0.00153 2.87108 D4 -0.62388 -0.00001 0.00000 -0.00106 -0.00106 -0.62494 D5 -3.10281 0.00002 0.00000 -0.00001 -0.00001 -3.10282 D6 0.62439 0.00000 0.00000 0.00061 0.00061 0.62499 D7 -0.31614 0.00004 0.00000 0.00048 0.00048 -0.31566 D8 -2.87213 0.00001 0.00000 0.00110 0.00110 -2.87102 D9 -0.31624 0.00004 0.00000 0.00055 0.00055 -0.31569 D10 -3.10294 0.00002 0.00000 0.00016 0.00016 -3.10278 D11 -2.87229 0.00001 0.00000 0.00119 0.00119 -2.87109 D12 0.62420 -0.00001 0.00000 0.00080 0.00080 0.62500 D13 3.10371 -0.00002 0.00000 -0.00088 -0.00088 3.10283 D14 -0.62398 -0.00001 0.00000 -0.00111 -0.00111 -0.62509 D15 0.31701 -0.00003 0.00000 -0.00127 -0.00127 0.31574 D16 2.87250 -0.00003 0.00000 -0.00150 -0.00150 2.87100 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003034 0.001800 NO RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-5.068847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052004 1.416426 1.577655 2 1 0 2.160507 2.361931 2.079595 3 1 0 2.323091 1.443263 0.538523 4 6 0 2.260081 0.245051 2.295086 5 1 0 2.229705 0.294834 3.369362 6 6 0 2.083707 -0.993132 1.690209 7 1 0 2.216223 -1.884573 2.277970 8 1 0 2.356695 -1.109694 0.657788 9 6 0 0.084239 -1.032861 1.401644 10 1 0 -0.024152 -1.978411 0.899783 11 1 0 -0.186835 -1.059677 2.440774 12 6 0 -0.123788 0.138472 0.684163 13 1 0 -0.093399 0.088648 -0.390109 14 6 0 0.052715 1.376687 1.288994 15 1 0 -0.079777 2.268109 0.701176 16 1 0 -0.220308 1.493299 2.321408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075963 0.000000 3 H 1.074246 1.801468 0.000000 4 C 1.389288 2.130148 2.127251 0.000000 5 H 2.121264 2.437452 3.056347 1.075858 0.000000 6 C 2.412394 3.378456 2.705496 1.389273 2.121256 7 H 3.378461 4.251499 3.756540 2.130144 2.437444 8 H 2.705601 3.756621 2.555962 2.127302 3.056380 9 C 3.146757 4.036721 3.447989 2.676861 3.199642 10 H 4.036688 5.000325 4.165082 3.479709 4.043060 11 H 3.447964 4.165077 4.022810 2.776858 2.921753 12 C 2.676857 3.479799 2.776852 2.879108 3.574027 13 H 3.199663 4.043185 2.921774 3.574017 4.424132 14 C 2.020411 2.457345 2.392122 2.676805 3.199628 15 H 2.457248 2.632055 2.545702 3.479690 4.043109 16 H 2.392170 2.545835 3.106455 2.776895 2.921830 6 7 8 9 10 6 C 0.000000 7 H 1.075960 0.000000 8 H 1.074246 1.801433 0.000000 9 C 2.020574 2.457380 2.392338 0.000000 10 H 2.457360 2.632012 2.545911 1.075955 0.000000 11 H 2.392308 2.545908 3.106620 1.074239 1.801441 12 C 2.676881 3.479740 2.776943 1.389272 2.130167 13 H 3.199651 4.043093 2.921827 2.121254 2.437488 14 C 3.146735 4.036664 3.448019 2.412385 3.378472 15 H 4.036650 5.000266 4.165073 3.378454 4.251525 16 H 3.448078 4.165164 4.022953 2.705587 3.756630 11 12 13 14 15 11 H 0.000000 12 C 2.127256 0.000000 13 H 3.056351 1.075856 0.000000 14 C 2.705522 1.389298 2.121268 0.000000 15 H 3.756570 2.130159 2.437445 1.075972 0.000000 16 H 2.555985 2.127309 3.056383 1.074252 1.801452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977158 1.206120 -0.256712 2 1 0 1.301216 2.125632 0.198458 3 1 0 0.822879 1.277890 -1.317396 4 6 0 1.412508 -0.000132 0.277656 5 1 0 1.804390 -0.000189 1.279604 6 6 0 0.976999 -1.206274 -0.256791 7 1 0 1.300797 -2.125867 0.198393 8 1 0 0.822728 -1.278072 -1.317474 9 6 0 -0.977216 -1.206103 0.256789 10 1 0 -1.301141 -2.125666 -0.198354 11 1 0 -0.822925 -1.277853 1.317467 12 6 0 -1.412541 0.000109 -0.277646 13 1 0 -1.804410 0.000124 -1.279597 14 6 0 -0.976929 1.206282 0.256710 15 1 0 -1.300727 2.125859 -0.198537 16 1 0 -0.822691 1.278132 1.317401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906523 4.0335062 2.4715414 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7567360796 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322458 A.U. after 13 cycles Convg = 0.7917D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005447 -0.000039062 -0.000045539 2 1 -0.000016557 0.000020196 0.000009462 3 1 0.000008289 0.000007809 0.000004258 4 6 -0.000011959 -0.000019651 0.000005460 5 1 0.000002748 -0.000001382 -0.000004380 6 6 0.000019872 0.000042096 -0.000018289 7 1 -0.000012644 -0.000019403 0.000016948 8 1 -0.000005672 0.000003704 0.000002082 9 6 -0.000020842 0.000048714 0.000020712 10 1 0.000009924 -0.000021901 -0.000017360 11 1 0.000003486 -0.000003544 0.000002161 12 6 0.000023839 -0.000012850 -0.000001293 13 1 -0.000002806 0.000000027 0.000003270 14 6 0.000003018 -0.000016036 0.000040609 15 1 0.000009068 0.000012891 -0.000009859 16 1 -0.000004317 -0.000001609 -0.000008240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048714 RMS 0.000018120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028841 RMS 0.000009672 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.03734 0.00660 0.01153 0.01260 0.01339 Eigenvalues --- 0.01559 0.01900 0.02178 0.02195 0.02239 Eigenvalues --- 0.02432 0.02771 0.03056 0.03229 0.03449 Eigenvalues --- 0.03565 0.06901 0.09206 0.09620 0.09841 Eigenvalues --- 0.11608 0.11792 0.11962 0.12154 0.14846 Eigenvalues --- 0.15054 0.16684 0.17736 0.27638 0.35997 Eigenvalues --- 0.36406 0.37304 0.37591 0.38364 0.38788 Eigenvalues --- 0.39025 0.39402 0.39495 0.40127 0.45744 Eigenvalues --- 0.47494 0.492781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R20 R8 R21 R6 1 0.37014 -0.36661 0.23089 -0.20957 0.20098 D5 D7 D13 D9 D10 1 -0.19727 -0.18676 -0.18152 -0.17983 -0.16988 RFO step: Lambda0=9.306744053D-09 Lambda=-7.37483083D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021459 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 0.00003 0.00000 0.00008 0.00008 2.03336 R2 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R3 2.62537 0.00000 0.00000 -0.00004 -0.00004 2.62534 R4 5.05853 -0.00001 0.00000 -0.00024 -0.00024 5.05828 R5 3.81802 0.00000 0.00000 -0.00010 -0.00010 3.81792 R6 4.64353 -0.00001 0.00000 -0.00062 -0.00062 4.64290 R7 4.52055 0.00001 0.00000 0.00012 0.00012 4.52067 R8 4.64371 -0.00001 0.00000 -0.00082 -0.00082 4.64289 R9 5.24749 0.00000 0.00000 0.00027 0.00027 5.24776 R10 4.52046 0.00001 0.00000 0.00026 0.00026 4.52072 R11 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R12 2.62535 -0.00002 0.00000 0.00001 0.00001 2.62535 R13 5.05853 -0.00001 0.00000 -0.00044 -0.00044 5.05810 R14 5.24750 0.00000 0.00000 -0.00016 -0.00016 5.24734 R15 5.44073 0.00000 0.00000 -0.00024 -0.00024 5.44049 R16 5.05843 -0.00001 0.00000 -0.00017 -0.00017 5.05826 R17 5.24757 0.00000 0.00000 0.00008 0.00008 5.24765 R18 2.03327 0.00003 0.00000 0.00008 0.00008 2.03335 R19 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R20 3.81833 0.00001 0.00000 -0.00063 -0.00063 3.81770 R21 4.64374 0.00000 0.00000 -0.00093 -0.00093 4.64281 R22 4.52081 0.00000 0.00000 -0.00031 -0.00031 4.52050 R23 5.05857 0.00000 0.00000 -0.00047 -0.00047 5.05810 R24 4.64378 0.00000 0.00000 -0.00095 -0.00095 4.64282 R25 4.52086 0.00000 0.00000 -0.00040 -0.00040 4.52047 R26 5.24766 0.00000 0.00000 -0.00038 -0.00038 5.24728 R27 2.03326 0.00003 0.00000 0.00009 0.00009 2.03335 R28 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R29 2.62534 -0.00002 0.00000 0.00001 0.00001 2.62536 R30 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R31 2.62539 0.00000 0.00000 -0.00006 -0.00006 2.62533 R32 2.03329 0.00002 0.00000 0.00006 0.00006 2.03335 R33 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 A1 1.98652 -0.00001 0.00000 -0.00006 -0.00006 1.98646 A2 2.07706 0.00000 0.00000 0.00004 0.00004 2.07710 A3 2.07463 0.00001 0.00000 0.00018 0.00018 2.07482 A4 2.06281 0.00001 0.00000 0.00004 0.00004 2.06285 A5 2.10319 -0.00001 0.00000 -0.00011 -0.00011 2.10309 A6 2.06282 0.00000 0.00000 0.00003 0.00003 2.06285 A7 2.07708 0.00000 0.00000 0.00003 0.00003 2.07711 A8 2.07474 0.00000 0.00000 -0.00001 -0.00001 2.07473 A9 1.98647 0.00000 0.00000 0.00003 0.00003 1.98650 A10 1.98650 0.00000 0.00000 -0.00002 -0.00002 1.98648 A11 2.07712 0.00000 0.00000 -0.00003 -0.00003 2.07710 A12 2.07468 0.00001 0.00000 0.00008 0.00008 2.07476 A13 2.06282 0.00000 0.00000 0.00003 0.00003 2.06285 A14 2.10317 -0.00001 0.00000 -0.00008 -0.00008 2.10309 A15 2.06280 0.00000 0.00000 0.00005 0.00005 2.06285 A16 2.07705 0.00000 0.00000 0.00005 0.00005 2.07709 A17 2.07471 0.00000 0.00000 0.00008 0.00008 2.07478 A18 1.98647 0.00000 0.00000 0.00003 0.00003 1.98650 D1 0.31582 0.00000 0.00000 -0.00049 -0.00049 0.31533 D2 3.10299 -0.00001 0.00000 -0.00058 -0.00058 3.10241 D3 2.87108 0.00000 0.00000 -0.00022 -0.00022 2.87086 D4 -0.62494 0.00000 0.00000 -0.00031 -0.00031 -0.62525 D5 -3.10282 0.00001 0.00000 0.00020 0.00020 -3.10262 D6 0.62499 0.00000 0.00000 0.00009 0.00009 0.62508 D7 -0.31566 0.00001 0.00000 0.00012 0.00012 -0.31553 D8 -2.87102 -0.00001 0.00000 0.00000 0.00000 -2.87102 D9 -0.31569 0.00001 0.00000 0.00019 0.00019 -0.31550 D10 -3.10278 0.00001 0.00000 0.00020 0.00020 -3.10259 D11 -2.87109 0.00000 0.00000 0.00013 0.00013 -2.87097 D12 0.62500 0.00000 0.00000 0.00014 0.00014 0.62514 D13 3.10283 0.00000 0.00000 -0.00042 -0.00042 3.10241 D14 -0.62509 0.00000 0.00000 -0.00014 -0.00014 -0.62523 D15 0.31574 0.00000 0.00000 -0.00041 -0.00041 0.31533 D16 2.87100 0.00000 0.00000 -0.00012 -0.00012 2.87088 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000865 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-3.222084D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0204 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3922 -DE/DX = 0.0 ! ! R8 R(2,14) 2.4573 -DE/DX = 0.0 ! ! R9 R(3,12) 2.7769 -DE/DX = 0.0 ! ! R10 R(3,14) 2.3921 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6769 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7769 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8791 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7769 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(6,9) 2.0206 -DE/DX = 0.0 ! ! R21 R(6,10) 2.4574 -DE/DX = 0.0 ! ! R22 R(6,11) 2.3923 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6769 -DE/DX = 0.0 ! ! R24 R(7,9) 2.4574 -DE/DX = 0.0 ! ! R25 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R26 R(8,12) 2.7769 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8193 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0067 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8678 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1901 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5041 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1906 -DE/DX = 0.0 ! ! A7 A(4,6,7) 119.0078 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.8739 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8161 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8179 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0105 -DE/DX = 0.0 ! ! A12 A(11,9,12) 118.8702 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1907 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.5029 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1899 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0061 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8719 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8164 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0951 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7882 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.5006 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8063 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -177.7787 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 35.8095 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -18.0857 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -164.4975 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -18.0878 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -177.7764 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) -164.5016 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 35.8098 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 177.7792 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -35.815 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 18.0904 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 164.4962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052004 1.416426 1.577655 2 1 0 2.160507 2.361931 2.079595 3 1 0 2.323091 1.443263 0.538523 4 6 0 2.260081 0.245051 2.295086 5 1 0 2.229705 0.294834 3.369362 6 6 0 2.083707 -0.993132 1.690209 7 1 0 2.216223 -1.884573 2.277970 8 1 0 2.356695 -1.109694 0.657788 9 6 0 0.084239 -1.032861 1.401644 10 1 0 -0.024152 -1.978411 0.899783 11 1 0 -0.186835 -1.059677 2.440774 12 6 0 -0.123788 0.138472 0.684163 13 1 0 -0.093399 0.088648 -0.390109 14 6 0 0.052715 1.376687 1.288994 15 1 0 -0.079777 2.268109 0.701176 16 1 0 -0.220308 1.493299 2.321408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075963 0.000000 3 H 1.074246 1.801468 0.000000 4 C 1.389288 2.130148 2.127251 0.000000 5 H 2.121264 2.437452 3.056347 1.075858 0.000000 6 C 2.412394 3.378456 2.705496 1.389273 2.121256 7 H 3.378461 4.251499 3.756540 2.130144 2.437444 8 H 2.705601 3.756621 2.555962 2.127302 3.056380 9 C 3.146757 4.036721 3.447989 2.676861 3.199642 10 H 4.036688 5.000325 4.165082 3.479709 4.043060 11 H 3.447964 4.165077 4.022810 2.776858 2.921753 12 C 2.676857 3.479799 2.776852 2.879108 3.574027 13 H 3.199663 4.043185 2.921774 3.574017 4.424132 14 C 2.020411 2.457345 2.392122 2.676805 3.199628 15 H 2.457248 2.632055 2.545702 3.479690 4.043109 16 H 2.392170 2.545835 3.106455 2.776895 2.921830 6 7 8 9 10 6 C 0.000000 7 H 1.075960 0.000000 8 H 1.074246 1.801433 0.000000 9 C 2.020574 2.457380 2.392338 0.000000 10 H 2.457360 2.632012 2.545911 1.075955 0.000000 11 H 2.392308 2.545908 3.106620 1.074239 1.801441 12 C 2.676881 3.479740 2.776943 1.389272 2.130167 13 H 3.199651 4.043093 2.921827 2.121254 2.437488 14 C 3.146735 4.036664 3.448019 2.412385 3.378472 15 H 4.036650 5.000266 4.165073 3.378454 4.251525 16 H 3.448078 4.165164 4.022953 2.705587 3.756630 11 12 13 14 15 11 H 0.000000 12 C 2.127256 0.000000 13 H 3.056351 1.075856 0.000000 14 C 2.705522 1.389298 2.121268 0.000000 15 H 3.756570 2.130159 2.437445 1.075972 0.000000 16 H 2.555985 2.127309 3.056383 1.074252 1.801452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977158 1.206120 -0.256712 2 1 0 1.301216 2.125632 0.198458 3 1 0 0.822879 1.277890 -1.317396 4 6 0 1.412508 -0.000132 0.277656 5 1 0 1.804390 -0.000189 1.279604 6 6 0 0.976999 -1.206274 -0.256791 7 1 0 1.300797 -2.125867 0.198393 8 1 0 0.822728 -1.278072 -1.317474 9 6 0 -0.977216 -1.206103 0.256789 10 1 0 -1.301141 -2.125666 -0.198354 11 1 0 -0.822925 -1.277853 1.317467 12 6 0 -1.412541 0.000109 -0.277646 13 1 0 -1.804410 0.000124 -1.279597 14 6 0 -0.976929 1.206282 0.256710 15 1 0 -1.300727 2.125859 -0.198537 16 1 0 -0.822691 1.278132 1.317401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906523 4.0335062 2.4715414 ********************************************************************** 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 -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50751 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14413 0.20676 0.28004 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41866 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57308 0.57356 0.88000 0.88839 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97947 0.98266 1.06958 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12133 1.14697 1.20023 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29577 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40629 1.41954 1.43382 Alpha virt. eigenvalues -- 1.45971 1.48858 1.61266 1.62731 1.67680 Alpha virt. eigenvalues -- 1.77716 1.95838 2.00055 2.28236 2.30807 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373119 0.387650 0.397080 0.438401 -0.042380 -0.112831 2 H 0.387650 0.471744 -0.024076 -0.044481 -0.002378 0.003385 3 H 0.397080 -0.024076 0.474410 -0.049739 0.002275 0.000554 4 C 0.438401 -0.044481 -0.049739 5.303729 0.407684 0.438494 5 H -0.042380 -0.002378 0.002275 0.407684 0.468742 -0.042377 6 C -0.112831 0.003385 0.000554 0.438494 -0.042377 5.373064 7 H 0.003385 -0.000062 -0.000042 -0.044483 -0.002378 0.387645 8 H 0.000553 -0.000042 0.001855 -0.049730 0.002274 0.397082 9 C -0.018438 0.000187 0.000461 -0.055789 0.000217 0.093276 10 H 0.000187 0.000000 -0.000011 0.001082 -0.000016 -0.010537 11 H 0.000460 -0.000011 -0.000005 -0.006389 0.000398 -0.020998 12 C -0.055801 0.001083 -0.006387 -0.052643 0.000010 -0.055790 13 H 0.000217 -0.000016 0.000398 0.000010 0.000004 0.000216 14 C 0.093366 -0.010543 -0.021013 -0.055804 0.000216 -0.018441 15 H -0.010547 -0.000291 -0.000563 0.001083 -0.000016 0.000187 16 H -0.021010 -0.000563 0.000960 -0.006388 0.000398 0.000461 7 8 9 10 11 12 1 C 0.003385 0.000553 -0.018438 0.000187 0.000460 -0.055801 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001855 0.000461 -0.000011 -0.000005 -0.006387 4 C -0.044483 -0.049730 -0.055789 0.001082 -0.006389 -0.052643 5 H -0.002378 0.002274 0.000217 -0.000016 0.000398 0.000010 6 C 0.387645 0.397082 0.093276 -0.010537 -0.020998 -0.055790 7 H 0.471751 -0.024083 -0.010535 -0.000291 -0.000562 0.001083 8 H -0.024083 0.474400 -0.020995 -0.000562 0.000959 -0.006387 9 C -0.010535 -0.020995 5.373060 0.387646 0.397082 0.438486 10 H -0.000291 -0.000562 0.387646 0.471740 -0.024080 -0.044478 11 H -0.000562 0.000959 0.397082 -0.024080 0.474404 -0.049738 12 C 0.001083 -0.006387 0.438486 -0.044478 -0.049738 5.303724 13 H -0.000016 0.000398 -0.042379 -0.002378 0.002275 0.407685 14 C 0.000187 0.000460 -0.112836 0.003385 0.000553 0.438420 15 H 0.000000 -0.000011 0.003385 -0.000062 -0.000042 -0.044481 16 H -0.000011 -0.000005 0.000554 -0.000042 0.001855 -0.049729 13 14 15 16 1 C 0.000217 0.093366 -0.010547 -0.021010 2 H -0.000016 -0.010543 -0.000291 -0.000563 3 H 0.000398 -0.021013 -0.000563 0.000960 4 C 0.000010 -0.055804 0.001083 -0.006388 5 H 0.000004 0.000216 -0.000016 0.000398 6 C 0.000216 -0.018441 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000460 -0.000011 -0.000005 9 C -0.042379 -0.112836 0.003385 0.000554 10 H -0.002378 0.003385 -0.000062 -0.000042 11 H 0.002275 0.000553 -0.000042 0.001855 12 C 0.407685 0.438420 -0.044481 -0.049729 13 H 0.468746 -0.042379 -0.002378 0.002274 14 C -0.042379 5.373107 0.387645 0.397077 15 H -0.002378 0.387645 0.471757 -0.024079 16 H 0.002274 0.397077 -0.024079 0.474410 Mulliken atomic charges: 1 1 C -0.433411 2 H 0.218415 3 H 0.223843 4 C -0.225037 5 H 0.207329 6 C -0.433389 7 H 0.218415 8 H 0.223836 9 C -0.433379 10 H 0.218419 11 H 0.223839 12 C -0.225056 13 H 0.207325 14 C -0.433400 15 H 0.218413 16 H 0.223838 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008847 4 C -0.017708 6 C 0.008861 9 C 0.008878 12 C -0.017731 14 C 0.008852 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3731 YY= -35.6418 ZZ= -36.8773 XY= 0.0010 XZ= 2.0257 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4090 YY= 3.3222 ZZ= 2.0868 XY= 0.0010 XZ= 2.0257 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0005 XXY= 0.0002 XXZ= 0.0001 XZZ= 0.0001 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6602 YYYY= -308.2206 ZZZZ= -86.4961 XXXY= 0.0070 XXXZ= 13.2395 YYYX= 0.0034 YYYZ= -0.0006 ZZZX= 2.6551 ZZZY= 0.0004 XXYY= -111.4765 XXZZ= -73.4676 YYZZ= -68.8277 XXYZ= -0.0002 YYXZ= 4.0249 ZZXY= -0.0003 N-N= 2.317567360796D+02 E-N=-1.001854214806D+03 KE= 2.312266292464D+02 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\23-Mar-2010\0\\# o pt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Title Card Req uired\\0,1\C,2.0520035085,1.4164258825,1.5776549832\H,2.1605069013,2.3 619306431,2.0795950037\H,2.3230910057,1.4432633234,0.5385230203\C,2.26 00808402,0.2450510683,2.2950857153\H,2.2297046533,0.2948342129,3.36936 18827\C,2.0837071657,-0.9931321033,1.6902092067\H,2.2162234163,-1.8845 726541,2.2779701467\H,2.3566952316,-1.1096938924,0.6577876022\C,0.0842 391865,-1.0328607605,1.4016440246\H,-0.024152022,-1.9784106446,0.89978 25375\H,-0.1868348533,-1.0596774635,2.4407735035\C,-0.1237883334,0.138 4724285,0.6841630762\H,-0.0933989489,0.0886482211,-0.3901091773\C,0.05 27148468,1.3766865963,1.2889940962\H,-0.0797770938,2.2681085007,0.7011 764622\H,-0.2203081745,1.4932994514,2.3214077664\\Version=EM64L-G09Rev A.02\State=1-A\HF=-231.6193225\RMSD=7.917e-09\RMSF=1.812e-05\Dipole=0. 0000702,-0.0000576,0.0000367\Quadrupole=-4.2535537,2.4662126,1.787341, -0.13255,-0.9508419,-0.0442374\PG=C01 [X(C6H10)]\\@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 1 minutes 1.1 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 23 18:50:27 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,2.0520035085,1.4164258825,1.5776549832 H,0,2.1605069013,2.3619306431,2.0795950037 H,0,2.3230910057,1.4432633234,0.5385230203 C,0,2.2600808402,0.2450510683,2.2950857153 H,0,2.2297046533,0.2948342129,3.3693618827 C,0,2.0837071657,-0.9931321033,1.6902092067 H,0,2.2162234163,-1.8845726541,2.2779701467 H,0,2.3566952316,-1.1096938924,0.6577876022 C,0,0.0842391865,-1.0328607605,1.4016440246 H,0,-0.024152022,-1.9784106446,0.8997825375 H,0,-0.1868348533,-1.0596774635,2.4407735035 C,0,-0.1237883334,0.1384724285,0.6841630762 H,0,-0.0933989489,0.0886482211,-0.3901091773 C,0,0.0527148468,1.3766865963,1.2889940962 H,0,-0.0797770938,2.2681085007,0.7011764622 H,0,-0.2203081745,1.4932994514,2.3214077664 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.6769 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.0204 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3922 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.4573 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.7769 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.3921 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6769 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.7769 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.8791 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6768 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.7769 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.0206 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.4574 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.3923 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.6769 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.4574 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.3923 calculate D2E/DX2 analytically ! ! R26 R(8,12) 2.7769 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8193 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0067 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8678 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1901 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.5041 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1906 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 119.0078 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 118.8739 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8161 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8179 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 119.0105 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 118.8702 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.1907 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 120.5029 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1899 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.0061 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.8719 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8164 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0951 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.7882 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.5006 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.8063 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -177.7787 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 35.8095 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -18.0857 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -164.4975 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -18.0878 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -177.7764 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) -164.5016 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 35.8098 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 177.7792 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -35.815 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 18.0904 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 164.4962 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 2.052004 1.416426 1.577655 2 1 0 2.160507 2.361931 2.079595 3 1 0 2.323091 1.443263 0.538523 4 6 0 2.260081 0.245051 2.295086 5 1 0 2.229705 0.294834 3.369362 6 6 0 2.083707 -0.993132 1.690209 7 1 0 2.216223 -1.884573 2.277970 8 1 0 2.356695 -1.109694 0.657788 9 6 0 0.084239 -1.032861 1.401644 10 1 0 -0.024152 -1.978411 0.899783 11 1 0 -0.186835 -1.059677 2.440774 12 6 0 -0.123788 0.138472 0.684163 13 1 0 -0.093399 0.088648 -0.390109 14 6 0 0.052715 1.376687 1.288994 15 1 0 -0.079777 2.268109 0.701176 16 1 0 -0.220308 1.493299 2.321408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075963 0.000000 3 H 1.074246 1.801468 0.000000 4 C 1.389288 2.130148 2.127251 0.000000 5 H 2.121264 2.437452 3.056347 1.075858 0.000000 6 C 2.412394 3.378456 2.705496 1.389273 2.121256 7 H 3.378461 4.251499 3.756540 2.130144 2.437444 8 H 2.705601 3.756621 2.555962 2.127302 3.056380 9 C 3.146757 4.036721 3.447989 2.676861 3.199642 10 H 4.036688 5.000325 4.165082 3.479709 4.043060 11 H 3.447964 4.165077 4.022810 2.776858 2.921753 12 C 2.676857 3.479799 2.776852 2.879108 3.574027 13 H 3.199663 4.043185 2.921774 3.574017 4.424132 14 C 2.020411 2.457345 2.392122 2.676805 3.199628 15 H 2.457248 2.632055 2.545702 3.479690 4.043109 16 H 2.392170 2.545835 3.106455 2.776895 2.921830 6 7 8 9 10 6 C 0.000000 7 H 1.075960 0.000000 8 H 1.074246 1.801433 0.000000 9 C 2.020574 2.457380 2.392338 0.000000 10 H 2.457360 2.632012 2.545911 1.075955 0.000000 11 H 2.392308 2.545908 3.106620 1.074239 1.801441 12 C 2.676881 3.479740 2.776943 1.389272 2.130167 13 H 3.199651 4.043093 2.921827 2.121254 2.437488 14 C 3.146735 4.036664 3.448019 2.412385 3.378472 15 H 4.036650 5.000266 4.165073 3.378454 4.251525 16 H 3.448078 4.165164 4.022953 2.705587 3.756630 11 12 13 14 15 11 H 0.000000 12 C 2.127256 0.000000 13 H 3.056351 1.075856 0.000000 14 C 2.705522 1.389298 2.121268 0.000000 15 H 3.756570 2.130159 2.437445 1.075972 0.000000 16 H 2.555985 2.127309 3.056383 1.074252 1.801452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977158 1.206120 -0.256712 2 1 0 1.301216 2.125632 0.198458 3 1 0 0.822879 1.277890 -1.317396 4 6 0 1.412508 -0.000132 0.277656 5 1 0 1.804390 -0.000189 1.279604 6 6 0 0.976999 -1.206274 -0.256791 7 1 0 1.300797 -2.125867 0.198393 8 1 0 0.822728 -1.278072 -1.317474 9 6 0 -0.977216 -1.206103 0.256789 10 1 0 -1.301141 -2.125666 -0.198354 11 1 0 -0.822925 -1.277853 1.317467 12 6 0 -1.412541 0.000109 -0.277646 13 1 0 -1.804410 0.000124 -1.279597 14 6 0 -0.976929 1.206282 0.256710 15 1 0 -1.300727 2.125859 -0.198537 16 1 0 -0.822691 1.278132 1.317401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906523 4.0335062 2.4715414 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7567360796 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: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322458 A.U. after 1 cycles Convg = 0.1224D-08 -V/T = 2.0017 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. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.59D-10 5.55D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.29D-11 1.98D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-12 4.89D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-14 8.13D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 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. End of Minotr Frequency-dependent properties file 722 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 -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50751 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14413 0.20676 0.28004 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41866 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57308 0.57356 0.88000 0.88839 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97947 0.98266 1.06958 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12133 1.14697 1.20023 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29577 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40629 1.41954 1.43382 Alpha virt. eigenvalues -- 1.45971 1.48858 1.61266 1.62731 1.67680 Alpha virt. eigenvalues -- 1.77716 1.95838 2.00055 2.28236 2.30807 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373119 0.387650 0.397080 0.438401 -0.042380 -0.112831 2 H 0.387650 0.471744 -0.024076 -0.044481 -0.002378 0.003385 3 H 0.397080 -0.024076 0.474410 -0.049739 0.002275 0.000554 4 C 0.438401 -0.044481 -0.049739 5.303729 0.407684 0.438494 5 H -0.042380 -0.002378 0.002275 0.407684 0.468742 -0.042377 6 C -0.112831 0.003385 0.000554 0.438494 -0.042377 5.373064 7 H 0.003385 -0.000062 -0.000042 -0.044483 -0.002378 0.387645 8 H 0.000553 -0.000042 0.001855 -0.049730 0.002274 0.397082 9 C -0.018438 0.000187 0.000461 -0.055789 0.000217 0.093276 10 H 0.000187 0.000000 -0.000011 0.001082 -0.000016 -0.010537 11 H 0.000460 -0.000011 -0.000005 -0.006389 0.000398 -0.020998 12 C -0.055801 0.001083 -0.006387 -0.052643 0.000010 -0.055790 13 H 0.000217 -0.000016 0.000398 0.000010 0.000004 0.000216 14 C 0.093366 -0.010543 -0.021013 -0.055804 0.000216 -0.018441 15 H -0.010547 -0.000291 -0.000563 0.001083 -0.000016 0.000187 16 H -0.021010 -0.000563 0.000960 -0.006388 0.000398 0.000461 7 8 9 10 11 12 1 C 0.003385 0.000553 -0.018438 0.000187 0.000460 -0.055801 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001855 0.000461 -0.000011 -0.000005 -0.006387 4 C -0.044483 -0.049730 -0.055789 0.001082 -0.006389 -0.052643 5 H -0.002378 0.002274 0.000217 -0.000016 0.000398 0.000010 6 C 0.387645 0.397082 0.093276 -0.010537 -0.020998 -0.055790 7 H 0.471751 -0.024083 -0.010535 -0.000291 -0.000562 0.001083 8 H -0.024083 0.474400 -0.020995 -0.000562 0.000959 -0.006387 9 C -0.010535 -0.020995 5.373060 0.387646 0.397082 0.438486 10 H -0.000291 -0.000562 0.387646 0.471740 -0.024080 -0.044478 11 H -0.000562 0.000959 0.397082 -0.024080 0.474404 -0.049738 12 C 0.001083 -0.006387 0.438486 -0.044478 -0.049738 5.303724 13 H -0.000016 0.000398 -0.042379 -0.002378 0.002275 0.407685 14 C 0.000187 0.000460 -0.112836 0.003385 0.000553 0.438420 15 H 0.000000 -0.000011 0.003385 -0.000062 -0.000042 -0.044481 16 H -0.000011 -0.000005 0.000554 -0.000042 0.001855 -0.049729 13 14 15 16 1 C 0.000217 0.093366 -0.010547 -0.021010 2 H -0.000016 -0.010543 -0.000291 -0.000563 3 H 0.000398 -0.021013 -0.000563 0.000960 4 C 0.000010 -0.055804 0.001083 -0.006388 5 H 0.000004 0.000216 -0.000016 0.000398 6 C 0.000216 -0.018441 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000460 -0.000011 -0.000005 9 C -0.042379 -0.112836 0.003385 0.000554 10 H -0.002378 0.003385 -0.000062 -0.000042 11 H 0.002275 0.000553 -0.000042 0.001855 12 C 0.407685 0.438420 -0.044481 -0.049729 13 H 0.468746 -0.042379 -0.002378 0.002274 14 C -0.042379 5.373107 0.387645 0.397077 15 H -0.002378 0.387645 0.471757 -0.024079 16 H 0.002274 0.397077 -0.024079 0.474410 Mulliken atomic charges: 1 1 C -0.433411 2 H 0.218415 3 H 0.223843 4 C -0.225037 5 H 0.207329 6 C -0.433389 7 H 0.218415 8 H 0.223836 9 C -0.433379 10 H 0.218419 11 H 0.223839 12 C -0.225056 13 H 0.207325 14 C -0.433400 15 H 0.218413 16 H 0.223838 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008847 4 C -0.017708 6 C 0.008861 9 C 0.008878 12 C -0.017731 14 C 0.008852 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084190 2 H 0.018025 3 H -0.009732 4 C -0.212428 5 H 0.027442 6 C 0.084169 7 H 0.018042 8 H -0.009727 9 C 0.084230 10 H 0.018044 11 H -0.009730 12 C -0.212468 13 H 0.027443 14 C 0.084221 15 H 0.018014 16 H -0.009736 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092483 2 H 0.000000 3 H 0.000000 4 C -0.184986 5 H 0.000000 6 C 0.092484 7 H 0.000000 8 H 0.000000 9 C 0.092545 10 H 0.000000 11 H 0.000000 12 C -0.185025 13 H 0.000000 14 C 0.092499 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3731 YY= -35.6418 ZZ= -36.8773 XY= 0.0010 XZ= 2.0257 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4090 YY= 3.3222 ZZ= 2.0868 XY= 0.0010 XZ= 2.0257 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0005 XXY= 0.0002 XXZ= 0.0001 XZZ= 0.0001 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6602 YYYY= -308.2206 ZZZZ= -86.4961 XXXY= 0.0070 XXXZ= 13.2395 YYYX= 0.0034 YYYZ= -0.0006 ZZZX= 2.6551 ZZZY= 0.0004 XXYY= -111.4765 XXZZ= -73.4676 YYZZ= -68.8277 XXYZ= -0.0002 YYXZ= 4.0249 ZZXY= -0.0003 N-N= 2.317567360796D+02 E-N=-1.001854214702D+03 KE= 2.312266292105D+02 Exact polarizability: 64.165 0.001 70.940 5.804 0.000 49.762 Approx polarizability: 63.872 0.001 69.192 7.401 0.000 45.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0109 -1.6532 -0.0007 0.0005 0.0005 2.3141 Low frequencies --- 2.7707 209.5347 395.9192 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0456679 2.5577084 0.4528612 Diagonal vibrational hyperpolarizability: 0.0056836 0.0148955 0.0015431 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0109 209.5347 395.9192 Red. masses -- 9.8848 2.2188 6.7639 Frc consts -- 3.8970 0.0574 0.6247 IR Inten -- 5.8643 1.5734 0.0000 Raman Activ -- 0.0000 0.0000 16.9072 Depolar (P) -- 0.3028 0.6547 0.3838 Depolar (U) -- 0.4648 0.7914 0.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 11 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1771 422.0103 497.0282 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2625 IR Inten -- 0.0001 6.3519 0.0000 Raman Activ -- 17.2184 0.0001 3.8782 Depolar (P) -- 0.7500 0.7492 0.5424 Depolar (U) -- 0.8571 0.8566 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 3 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0558 574.8120 876.1119 Red. masses -- 1.5774 2.6375 1.6028 Frc consts -- 0.2591 0.5134 0.7249 IR Inten -- 1.2928 0.0000 171.7418 Raman Activ -- 0.0000 36.2123 0.0001 Depolar (P) -- 0.7457 0.7495 0.7307 Depolar (U) -- 0.8544 0.8568 0.8444 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.5764 905.0941 909.5752 Red. masses -- 1.3910 1.1815 1.1447 Frc consts -- 0.6298 0.5703 0.5580 IR Inten -- 0.0024 30.2505 0.0002 Raman Activ -- 9.7573 0.0000 0.7419 Depolar (P) -- 0.7223 0.4808 0.7500 Depolar (U) -- 0.8388 0.6494 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 3 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 11 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 15 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 16 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1149 1087.0982 1097.0927 Red. masses -- 1.2974 1.9469 1.2734 Frc consts -- 0.7939 1.3556 0.9031 IR Inten -- 3.4723 0.0000 38.4215 Raman Activ -- 0.0000 36.4216 0.0000 Depolar (P) -- 0.6640 0.1281 0.2396 Depolar (U) -- 0.7981 0.2271 0.3866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 3 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.24 -0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 11 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.3899 1135.3040 1137.2787 Red. masses -- 1.0524 1.7028 1.0262 Frc consts -- 0.7604 1.2931 0.7820 IR Inten -- 0.0000 4.3115 2.7737 Raman Activ -- 3.5626 0.0000 0.0000 Depolar (P) -- 0.7500 0.7313 0.2909 Depolar (U) -- 0.8571 0.8448 0.4507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 3 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 7 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.26 -0.16 0.10 -0.31 0.27 -0.09 -0.24 0.12 -0.06 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.8529 1221.9797 1247.3043 Red. masses -- 1.2575 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9857 12.6092 7.7069 Depolar (P) -- 0.6645 0.0865 0.7500 Depolar (U) -- 0.7985 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 11 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1204 1367.8188 1391.5356 Red. masses -- 1.3422 1.4596 1.8721 Frc consts -- 1.2697 1.6090 2.1359 IR Inten -- 6.1951 2.9438 0.0000 Raman Activ -- 0.0000 0.0000 23.8859 Depolar (P) -- 0.7499 0.6718 0.2108 Depolar (U) -- 0.8571 0.8037 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8641 1414.3891 1575.2035 Red. masses -- 1.3656 1.9623 1.4006 Frc consts -- 1.6038 2.3128 2.0476 IR Inten -- 0.0000 1.1699 4.9120 Raman Activ -- 26.1154 0.0000 0.0000 Depolar (P) -- 0.7500 0.7114 0.1105 Depolar (U) -- 0.8571 0.8314 0.1989 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9453 1677.6973 1679.4359 Red. masses -- 1.2441 1.4321 1.2230 Frc consts -- 1.8905 2.3749 2.0324 IR Inten -- 0.0000 0.1982 11.5329 Raman Activ -- 18.3172 0.0001 0.0000 Depolar (P) -- 0.7500 0.7402 0.7473 Depolar (U) -- 0.8571 0.8507 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 2 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 3 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 7 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 11 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6770 1731.9556 3299.3412 Red. masses -- 1.2185 2.5160 1.0604 Frc consts -- 2.0278 4.4466 6.8013 IR Inten -- 0.0000 0.0000 18.9386 Raman Activ -- 18.7482 3.3302 0.3815 Depolar (P) -- 0.7470 0.7500 0.7492 Depolar (U) -- 0.8552 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 -0.01 -0.03 0.01 2 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.12 0.35 0.18 3 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.28 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 6 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 7 1 0.06 0.15 0.33 0.03 0.02 0.22 0.10 -0.29 0.15 8 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.23 9 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.10 0.29 0.15 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.23 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 0.01 0.06 0.03 0.02 0.11 0.03 -0.01 0.03 0.01 15 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.12 -0.35 0.18 16 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.28 34 35 36 A A A Frequencies -- 3299.8372 3304.1053 3306.1812 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7931 6.8406 6.8078 IR Inten -- 0.1485 0.0148 42.0389 Raman Activ -- 48.1194 147.6748 0.0447 Depolar (P) -- 0.7499 0.2723 0.3620 Depolar (U) -- 0.8571 0.4280 0.5315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 1 0.10 0.29 0.15 -0.10 -0.30 -0.16 -0.11 -0.31 -0.16 3 1 -0.05 0.01 -0.30 0.04 -0.01 0.24 0.05 -0.02 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.01 0.00 0.03 0.14 0.00 0.36 0.00 0.00 -0.01 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.12 0.35 -0.18 -0.10 0.29 -0.15 0.11 -0.31 0.16 8 1 0.06 0.01 0.34 0.04 0.01 0.22 -0.06 -0.02 -0.34 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.12 -0.35 -0.18 0.10 0.29 0.15 -0.11 -0.32 -0.16 11 1 0.06 -0.01 0.34 -0.04 0.01 -0.22 0.06 -0.02 0.34 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.01 0.00 0.02 -0.14 0.00 -0.36 0.00 0.00 0.01 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.10 -0.29 0.15 0.10 -0.30 0.15 0.11 -0.30 0.16 16 1 -0.05 -0.01 -0.30 -0.04 -0.01 -0.23 -0.05 -0.01 -0.33 37 38 39 A A A Frequencies -- 3316.8267 3319.4264 3372.6033 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0501 7.0340 7.4698 IR Inten -- 26.5850 0.0002 6.3243 Raman Activ -- 0.0014 321.0408 0.0071 Depolar (P) -- 0.1257 0.1405 0.6414 Depolar (U) -- 0.2234 0.2464 0.7816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 0.06 -0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 11 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 0.06 -0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.2228 3378.5821 3383.0878 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4944 7.4895 7.5001 IR Inten -- 0.0006 0.0033 43.2232 Raman Activ -- 124.8348 93.7704 0.0073 Depolar (P) -- 0.6425 0.7483 0.7464 Depolar (U) -- 0.7824 0.8560 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 2 1 0.08 0.25 0.12 0.11 0.31 0.15 -0.09 -0.27 -0.13 3 1 0.05 -0.02 0.30 0.06 -0.03 0.41 -0.06 0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.11 -0.31 0.15 -0.08 0.25 -0.12 -0.09 0.27 -0.13 8 1 0.06 0.03 0.39 -0.05 -0.02 -0.33 -0.06 -0.03 -0.36 9 6 0.01 0.02 0.04 0.01 0.02 0.05 0.01 0.02 0.04 10 1 -0.09 -0.26 -0.12 -0.10 -0.31 -0.15 -0.09 -0.27 -0.13 11 1 -0.05 0.03 -0.31 -0.06 0.03 -0.40 -0.06 0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 -0.01 0.00 -0.02 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 15 1 -0.10 0.31 -0.15 0.09 -0.25 0.12 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.38 0.05 0.02 0.34 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13393 447.43732 730.20877 X 0.99990 0.00005 0.01382 Y -0.00005 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59065 4.03351 2.47154 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.1 (Joules/Mol) 95.77154 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.64 603.10 607.18 715.11 (Kelvin) 759.75 827.03 1260.53 1261.20 1302.23 1308.67 1466.28 1564.09 1578.47 1593.29 1633.45 1636.29 1675.96 1758.15 1794.59 1823.10 1967.98 2002.11 2031.35 2034.99 2266.36 2310.59 2413.83 2416.33 2418.12 2491.89 4747.01 4747.72 4753.86 4756.85 4772.17 4775.91 4852.42 4860.50 4861.02 4867.50 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814586D-57 -57.089063 -131.452426 Total V=0 0.129383D+14 13.111879 30.191217 Vib (Bot) 0.217237D-69 -69.663067 -160.405139 Vib (Bot) 1 0.948068D+00 -0.023160 -0.053329 Vib (Bot) 2 0.451524D+00 -0.345319 -0.795126 Vib (Bot) 3 0.419154D+00 -0.377626 -0.869517 Vib (Bot) 4 0.415438D+00 -0.381493 -0.878421 Vib (Bot) 5 0.331543D+00 -0.479460 -1.103998 Vib (Bot) 6 0.303412D+00 -0.517967 -1.192664 Vib (Bot) 7 0.266475D+00 -0.574343 -1.322474 Vib (V=0) 0.345045D+01 0.537875 1.238503 Vib (V=0) 1 0.157184D+01 0.196407 0.452245 Vib (V=0) 2 0.117370D+01 0.069558 0.160163 Vib (V=0) 3 0.115245D+01 0.061622 0.141889 Vib (V=0) 4 0.115007D+01 0.060724 0.139822 Vib (V=0) 5 0.109993D+01 0.041367 0.095250 Vib (V=0) 6 0.108486D+01 0.035373 0.081449 Vib (V=0) 7 0.106658D+01 0.027992 0.064454 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128294D+06 5.108206 11.762080 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005438 -0.000039067 -0.000045537 2 1 -0.000016557 0.000020198 0.000009463 3 1 0.000008287 0.000007809 0.000004257 4 6 -0.000011957 -0.000019643 0.000005459 5 1 0.000002749 -0.000001381 -0.000004378 6 6 0.000019862 0.000042088 -0.000018296 7 1 -0.000012642 -0.000019401 0.000016948 8 1 -0.000005671 0.000003704 0.000002084 9 6 -0.000020832 0.000048709 0.000020716 10 1 0.000009923 -0.000021902 -0.000017360 11 1 0.000003485 -0.000003545 0.000002162 12 6 0.000023843 -0.000012834 -0.000001297 13 1 -0.000002807 0.000000027 0.000003273 14 6 0.000003000 -0.000016043 0.000040603 15 1 0.000009069 0.000012891 -0.000009858 16 1 -0.000004313 -0.000001608 -0.000008240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048709 RMS 0.000018119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028841 RMS 0.000009671 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04729 0.00862 0.01065 0.01342 0.01374 Eigenvalues --- 0.01665 0.02140 0.02441 0.02621 0.03174 Eigenvalues --- 0.03310 0.03568 0.04084 0.04273 0.04641 Eigenvalues --- 0.04712 0.08259 0.09003 0.11808 0.12431 Eigenvalues --- 0.12505 0.12599 0.13010 0.13476 0.15931 Eigenvalues --- 0.16006 0.18256 0.19582 0.31868 0.35362 Eigenvalues --- 0.35768 0.36308 0.36316 0.37518 0.38644 Eigenvalues --- 0.38986 0.39279 0.39702 0.40193 0.48190 Eigenvalues --- 0.48820 0.512901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R20 R8 R24 R21 1 0.37804 -0.37802 0.19682 -0.19679 -0.19678 R6 D13 D2 D10 D5 1 0.19677 -0.16619 -0.16619 -0.16618 -0.16617 Angle between quadratic step and forces= 64.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011493 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 0.00003 0.00000 0.00006 0.00006 2.03333 R2 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R3 2.62537 0.00000 0.00000 -0.00004 -0.00004 2.62534 R4 5.05853 -0.00001 0.00000 -0.00018 -0.00018 5.05834 R5 3.81802 0.00000 0.00000 0.00004 0.00004 3.81806 R6 4.64353 -0.00001 0.00000 -0.00022 -0.00022 4.64331 R7 4.52055 0.00001 0.00000 0.00015 0.00015 4.52070 R8 4.64371 -0.00001 0.00000 -0.00040 -0.00040 4.64331 R9 5.24749 0.00000 0.00000 0.00004 0.00004 5.24753 R10 4.52046 0.00001 0.00000 0.00024 0.00024 4.52070 R11 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R12 2.62535 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R13 5.05853 -0.00001 0.00000 -0.00019 -0.00019 5.05834 R14 5.24750 0.00000 0.00000 0.00003 0.00003 5.24753 R15 5.44073 0.00000 0.00000 -0.00018 -0.00018 5.44054 R16 5.05843 -0.00001 0.00000 -0.00008 -0.00008 5.05834 R17 5.24757 0.00000 0.00000 -0.00004 -0.00004 5.24753 R18 2.03327 0.00003 0.00000 0.00006 0.00006 2.03333 R19 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R20 3.81833 0.00001 0.00000 -0.00027 -0.00027 3.81806 R21 4.64374 0.00000 0.00000 -0.00043 -0.00043 4.64331 R22 4.52081 0.00000 0.00000 -0.00011 -0.00011 4.52070 R23 5.05857 0.00000 0.00000 -0.00023 -0.00023 5.05834 R24 4.64378 0.00000 0.00000 -0.00047 -0.00047 4.64331 R25 4.52086 0.00000 0.00000 -0.00016 -0.00016 4.52070 R26 5.24766 0.00000 0.00000 -0.00013 -0.00013 5.24753 R27 2.03326 0.00003 0.00000 0.00007 0.00007 2.03333 R28 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R29 2.62534 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R30 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R31 2.62539 0.00000 0.00000 -0.00006 -0.00006 2.62534 R32 2.03329 0.00002 0.00000 0.00004 0.00004 2.03333 R33 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 1.98652 -0.00001 0.00000 -0.00001 -0.00001 1.98651 A2 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A3 2.07463 0.00001 0.00000 0.00011 0.00011 2.07474 A4 2.06281 0.00001 0.00000 0.00002 0.00002 2.06283 A5 2.10319 -0.00001 0.00000 -0.00005 -0.00005 2.10314 A6 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A7 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A8 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A9 1.98647 0.00000 0.00000 0.00005 0.00005 1.98651 A10 1.98650 0.00000 0.00000 0.00002 0.00002 1.98651 A11 2.07712 0.00000 0.00000 -0.00005 -0.00005 2.07707 A12 2.07468 0.00001 0.00000 0.00007 0.00007 2.07474 A13 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A14 2.10317 -0.00001 0.00000 -0.00003 -0.00003 2.10314 A15 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A16 2.07705 0.00000 0.00000 0.00003 0.00003 2.07707 A17 2.07471 0.00000 0.00000 0.00004 0.00004 2.07474 A18 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 D1 0.31582 0.00000 0.00000 -0.00025 -0.00025 0.31556 D2 3.10299 -0.00001 0.00000 -0.00031 -0.00031 3.10268 D3 2.87108 0.00000 0.00000 -0.00004 -0.00004 2.87103 D4 -0.62494 0.00000 0.00000 -0.00009 -0.00009 -0.62503 D5 -3.10282 0.00001 0.00000 0.00014 0.00014 -3.10268 D6 0.62499 0.00000 0.00000 0.00004 0.00004 0.62503 D7 -0.31566 0.00001 0.00000 0.00009 0.00009 -0.31556 D8 -2.87102 -0.00001 0.00000 -0.00001 -0.00001 -2.87103 D9 -0.31569 0.00001 0.00000 0.00013 0.00013 -0.31556 D10 -3.10278 0.00001 0.00000 0.00010 0.00010 -3.10268 D11 -2.87109 0.00000 0.00000 0.00006 0.00006 -2.87103 D12 0.62500 0.00000 0.00000 0.00003 0.00003 0.62503 D13 3.10283 0.00000 0.00000 -0.00015 -0.00015 3.10268 D14 -0.62509 0.00000 0.00000 0.00006 0.00006 -0.62503 D15 0.31574 0.00000 0.00000 -0.00017 -0.00017 0.31556 D16 2.87100 0.00000 0.00000 0.00003 0.00003 2.87103 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.969102D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0204 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3922 -DE/DX = 0.0 ! ! R8 R(2,14) 2.4573 -DE/DX = 0.0 ! ! R9 R(3,12) 2.7769 -DE/DX = 0.0 ! ! R10 R(3,14) 2.3921 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6769 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7769 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8791 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7769 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(6,9) 2.0206 -DE/DX = 0.0 ! ! R21 R(6,10) 2.4574 -DE/DX = 0.0 ! ! R22 R(6,11) 2.3923 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6769 -DE/DX = 0.0 ! ! R24 R(7,9) 2.4574 -DE/DX = 0.0 ! ! R25 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R26 R(8,12) 2.7769 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8193 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0067 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8678 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1901 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5041 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1906 -DE/DX = 0.0 ! ! A7 A(4,6,7) 119.0078 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.8739 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8161 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8179 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0105 -DE/DX = 0.0 ! ! A12 A(11,9,12) 118.8702 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1907 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.5029 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1899 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0061 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8719 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8164 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0951 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7882 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.5006 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8063 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -177.7787 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 35.8095 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -18.0857 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -164.4975 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -18.0878 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -177.7764 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) -164.5016 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 35.8098 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 177.7792 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -35.815 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 18.0904 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 23 18:50:32 2010.